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 2qws_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAEGDIT DATA SEQUENCE GRDPKQVIGK NFFKDVAPCT DSPEFYGKFK EGVASGNLNT MFEYTFDYQM DATA SEQUENCE TPTKVKVHMK KALSGDSYWV FVKRV 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 M HA 0.000 4.366 4.480 -0.190 0.000 0.227 1 M C 0.000 176.063 176.300 -0.395 0.000 1.140 1 M CA 0.000 55.158 55.300 -0.236 0.000 0.988 1 M CB 0.000 32.469 32.600 -0.219 0.000 1.302 2 E N 3.894 123.912 120.200 -0.304 0.000 2.344 2 E HA 0.153 4.347 4.350 -0.260 0.000 0.270 2 E C 0.379 176.785 176.600 -0.323 0.000 1.021 2 E CA -0.175 56.057 56.400 -0.279 0.000 0.887 2 E CB 0.530 30.125 29.700 -0.175 0.000 0.997 2 E HN 0.066 nan 8.360 nan 0.000 0.429 3 H N 4.389 123.435 119.070 -0.040 0.000 2.969 3 H HA 0.235 4.780 4.556 -0.018 0.000 0.269 3 H C 0.215 175.534 175.328 -0.015 0.000 1.223 3 H CA -0.324 55.711 56.048 -0.022 0.000 1.400 3 H CB -0.212 29.543 29.762 -0.013 0.000 1.500 3 H HN 0.257 nan 8.280 nan 0.000 0.486 4 V N 3.307 123.277 119.914 0.094 0.000 2.668 4 V HA 0.220 4.379 4.120 0.065 0.000 0.304 4 V C -0.695 175.526 176.094 0.212 0.000 1.071 4 V CA -0.465 61.890 62.300 0.092 0.000 0.894 4 V CB 1.144 32.983 31.823 0.027 0.000 1.008 4 V HN -0.106 nan 8.190 nan 0.000 0.425 5 A N 4.834 127.732 122.820 0.129 0.000 2.310 5 A HA 0.319 4.773 4.320 0.223 0.000 0.299 5 A C 0.306 177.865 177.584 -0.041 0.000 1.147 5 A CA -0.730 51.379 52.037 0.120 0.000 0.818 5 A CB 0.107 19.136 19.000 0.048 0.000 1.096 5 A HN -0.198 nan 8.150 nan 0.000 0.495 6 F N 2.488 122.237 119.950 -0.336 0.000 2.578 6 F HA -0.126 3.568 4.527 -1.389 0.000 0.376 6 F C 1.072 176.612 175.800 -0.434 0.000 1.085 6 F CA 0.286 57.818 58.000 -0.779 0.000 1.260 6 F CB 0.678 39.271 39.000 -0.678 0.000 1.095 6 F HN 0.131 nan 8.300 nan 0.000 0.573 7 G N 3.397 111.671 108.800 -0.877 0.000 2.176 7 G HA2 -0.261 3.453 3.960 -0.409 0.000 0.253 7 G HA3 -0.261 3.176 3.960 -0.872 0.000 0.253 7 G C -0.234 174.477 174.900 -0.315 0.000 0.979 7 G CA -0.391 44.351 45.100 -0.597 0.000 0.641 7 G HN 0.276 nan 8.290 nan 0.000 0.530 8 S N 1.923 117.467 115.700 -0.260 0.000 2.546 8 S HA 0.059 4.463 4.470 -0.111 0.000 0.290 8 S C 1.288 175.829 174.600 -0.098 0.000 1.290 8 S CA -0.502 57.612 58.200 -0.144 0.000 1.069 8 S CB 0.659 63.786 63.200 -0.122 0.000 0.846 8 S HN -0.236 nan 8.310 nan 0.000 0.495 9 E N 2.832 122.996 120.200 -0.061 0.000 2.209 9 E HA -0.111 4.233 4.350 -0.011 0.000 0.196 9 E C 0.342 176.939 176.600 -0.006 0.000 0.993 9 E CA 0.347 56.733 56.400 -0.023 0.000 0.819 9 E CB -0.111 29.577 29.700 -0.019 0.000 0.745 9 E HN 0.339 nan 8.360 nan 0.000 0.477 10 D N -0.451 119.935 120.400 -0.022 0.000 2.559 10 D HA 0.026 4.670 4.640 0.006 0.000 0.234 10 D C 1.330 177.612 176.300 -0.031 0.000 1.226 10 D CA -0.232 53.761 54.000 -0.012 0.000 0.830 10 D CB -0.095 40.699 40.800 -0.009 0.000 1.028 10 D HN 0.109 nan 8.370 nan 0.000 0.492 11 I N 1.630 122.160 120.570 -0.065 0.000 2.248 11 I HA -0.320 3.762 4.170 -0.148 0.000 0.248 11 I C 2.463 178.513 176.117 -0.111 0.000 1.107 11 I CA 1.649 62.862 61.300 -0.144 0.000 1.373 11 I CB 0.117 37.940 38.000 -0.295 0.000 1.055 11 I HN 0.043 nan 8.210 nan 0.000 0.418 12 E N 0.856 121.054 120.200 -0.005 0.000 2.153 12 E HA -0.268 4.139 4.350 0.096 0.000 0.194 12 E C 1.759 178.414 176.600 0.091 0.000 0.988 12 E CA 1.082 57.541 56.400 0.097 0.000 0.811 12 E CB -0.418 29.391 29.700 0.182 0.000 0.746 12 E HN 0.604 nan 8.360 nan 0.000 0.466 13 N N 0.977 119.704 118.700 0.045 0.000 2.135 13 N HA -0.065 4.711 4.740 0.058 0.000 0.186 13 N C 1.422 176.947 175.510 0.025 0.000 1.027 13 N CA 1.902 54.976 53.050 0.040 0.000 0.849 13 N CB -0.310 38.191 38.487 0.023 0.000 1.002 13 N HN 0.196 nan 8.380 nan 0.000 0.425 14 T N 0.612 115.161 114.554 -0.008 0.000 2.746 14 T HA -0.060 4.285 4.350 -0.008 0.000 0.267 14 T C 0.979 175.662 174.700 -0.027 0.000 1.039 14 T CA 1.139 63.225 62.100 -0.023 0.000 1.142 14 T CB -0.123 68.716 68.868 -0.048 0.000 0.866 14 T HN -0.024 nan 8.240 nan 0.000 0.444 15 L N 0.809 121.998 121.223 -0.057 0.000 2.478 15 L HA 0.188 4.487 4.340 -0.070 0.000 0.223 15 L C 2.210 179.157 176.870 0.127 0.000 1.140 15 L CA 0.359 55.165 54.840 -0.058 0.000 0.842 15 L CB -0.877 40.972 42.059 -0.351 0.000 0.953 15 L HN 0.063 nan 8.230 nan 0.000 0.452 16 A N 0.814 123.719 122.820 0.142 0.000 2.019 16 A HA -0.165 4.301 4.320 0.243 0.000 0.219 16 A C 1.002 178.653 177.584 0.111 0.000 1.164 16 A CA 1.071 53.206 52.037 0.164 0.000 0.644 16 A CB 0.100 19.172 19.000 0.120 0.000 0.805 16 A HN -0.006 nan 8.150 nan 0.000 0.449 17 K N -1.031 119.413 120.400 0.073 0.000 2.426 17 K HA 0.068 4.418 4.320 0.051 0.000 0.193 17 K C 0.408 177.038 176.600 0.050 0.000 1.028 17 K CA -0.237 56.081 56.287 0.050 0.000 1.047 17 K CB 0.125 32.642 32.500 0.029 0.000 0.821 17 K HN 0.163 nan 8.250 nan 0.000 0.513 18 M N 3.075 122.715 119.600 0.067 0.000 2.216 18 M HA 0.038 4.539 4.480 0.036 0.000 0.356 18 M C -0.512 175.841 176.300 0.090 0.000 1.205 18 M CA -1.010 54.327 55.300 0.061 0.000 1.122 18 M CB 0.725 33.349 32.600 0.040 0.000 1.571 18 M HN -0.492 nan 8.290 nan 0.000 0.464 19 D N 1.994 122.432 120.400 0.063 0.000 2.437 19 D HA 0.113 4.799 4.640 0.077 0.000 0.259 19 D C 0.241 176.583 176.300 0.070 0.000 1.118 19 D CA -0.866 53.173 54.000 0.064 0.000 1.017 19 D CB 0.615 41.440 40.800 0.041 0.000 1.120 19 D HN -0.089 nan 8.370 nan 0.000 0.541 20 D N -0.802 119.639 120.400 0.070 0.000 2.407 20 D HA -0.115 4.582 4.640 0.095 0.000 0.234 20 D C 1.458 177.787 176.300 0.049 0.000 1.029 20 D CA -0.109 53.935 54.000 0.073 0.000 0.937 20 D CB -0.064 40.780 40.800 0.073 0.000 0.882 20 D HN 0.069 nan 8.370 nan 0.000 0.531 21 G N 0.549 109.370 108.800 0.034 0.000 2.651 21 G HA2 -0.005 3.963 3.960 0.014 0.000 0.207 21 G HA3 -0.005 3.966 3.960 0.018 0.000 0.207 21 G C 0.967 175.868 174.900 0.002 0.000 1.131 21 G CA -0.384 44.726 45.100 0.017 0.000 0.816 21 G HN 0.075 nan 8.290 nan 0.000 0.534 22 Q N -0.444 119.357 119.800 0.002 0.000 2.331 22 Q HA -0.006 4.313 4.340 -0.035 0.000 0.203 22 Q C 2.142 178.117 176.000 -0.041 0.000 0.944 22 Q CA -0.227 55.562 55.803 -0.023 0.000 0.892 22 Q CB 0.089 28.817 28.738 -0.017 0.000 0.983 22 Q HN 0.083 nan 8.270 nan 0.000 0.482 23 L N -0.508 120.710 121.223 -0.009 0.000 2.131 23 L HA -0.092 4.210 4.340 -0.064 0.000 0.210 23 L C 0.709 177.545 176.870 -0.057 0.000 1.092 23 L CA 0.104 54.932 54.840 -0.020 0.000 0.759 23 L CB -0.070 42.030 42.059 0.068 0.000 0.903 23 L HN -0.212 nan 8.230 nan 0.000 0.435 24 D N -0.614 119.769 120.400 -0.029 0.000 2.378 24 D HA 0.019 4.641 4.640 -0.030 0.000 0.222 24 D C 1.890 178.146 176.300 -0.074 0.000 0.980 24 D CA -0.072 53.907 54.000 -0.035 0.000 0.907 24 D CB 0.331 41.128 40.800 -0.006 0.000 0.899 24 D HN 0.181 nan 8.370 nan 0.000 0.527 25 G N 0.576 109.313 108.800 -0.104 0.000 3.088 25 G HA2 0.095 3.978 3.960 -0.128 0.000 0.217 25 G HA3 0.095 3.988 3.960 -0.111 0.000 0.217 25 G C 0.058 174.836 174.900 -0.203 0.000 1.159 25 G CA -0.411 44.609 45.100 -0.134 0.000 0.760 25 G HN -0.093 nan 8.290 nan 0.000 0.550 26 L N 0.757 121.817 121.223 -0.272 0.000 2.436 26 L HA 0.137 4.219 4.340 -0.431 0.000 0.265 26 L C 1.687 178.319 176.870 -0.397 0.000 1.168 26 L CA -0.815 53.745 54.840 -0.467 0.000 0.815 26 L CB 0.739 42.328 42.059 -0.783 0.000 1.109 26 L HN -0.470 nan 8.230 nan 0.000 0.462 27 A N 1.375 123.964 122.820 -0.386 0.000 2.238 27 A HA 0.139 4.407 4.320 -0.087 0.000 0.208 27 A C -0.223 177.367 177.584 0.010 0.000 1.177 27 A CA 0.117 52.087 52.037 -0.111 0.000 0.804 27 A CB -0.259 18.769 19.000 0.047 0.000 0.823 27 A HN 0.183 nan 8.150 nan 0.000 0.482 28 F N -2.340 117.632 119.950 0.038 0.000 2.650 28 F HA 0.156 4.712 4.527 0.048 0.000 0.320 28 F C -0.425 175.437 175.800 0.104 0.000 1.091 28 F CA -1.899 56.151 58.000 0.083 0.000 0.962 28 F CB 0.332 39.445 39.000 0.188 0.000 1.363 28 F HN -0.834 nan 8.300 nan 0.000 0.482 29 G N 1.238 110.256 108.800 0.364 0.000 2.442 29 G HA2 0.095 4.175 3.960 0.199 0.000 0.249 29 G HA3 0.095 4.107 3.960 0.086 0.000 0.249 29 G C -0.727 174.410 174.900 0.394 0.000 1.263 29 G CA -0.616 44.625 45.100 0.236 0.000 0.846 29 G HN -0.002 nan 8.290 nan 0.000 0.555 30 A N 3.233 126.174 122.820 0.202 0.000 2.427 30 A HA 0.601 5.181 4.320 0.433 0.000 0.298 30 A C -0.851 176.799 177.584 0.110 0.000 1.036 30 A CA -0.165 52.059 52.037 0.312 0.000 0.701 30 A CB 1.670 20.901 19.000 0.385 0.000 1.250 30 A HN 0.237 nan 8.150 nan 0.000 0.412 31 I N 1.568 122.185 120.570 0.078 0.000 2.545 31 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 31 I C -0.285 175.830 176.117 -0.003 0.000 1.040 31 I CA -0.364 60.917 61.300 -0.032 0.000 1.068 31 I CB 2.146 40.003 38.000 -0.239 0.000 1.251 31 I HN 0.248 nan 8.210 nan 0.000 0.424 32 Q N 6.201 125.937 119.800 -0.105 0.000 2.322 32 Q HA 0.552 4.576 4.340 -0.527 0.000 0.265 32 Q C -0.087 175.768 176.000 -0.242 0.000 0.985 32 Q CA -0.440 55.119 55.803 -0.407 0.000 0.849 32 Q CB 1.132 29.445 28.738 -0.709 0.000 1.274 32 Q HN 0.200 nan 8.270 nan 0.000 0.449 33 L N 4.212 125.329 121.223 -0.177 0.000 2.319 33 L HA 0.644 4.941 4.340 -0.071 0.000 0.267 33 L C 0.802 177.753 176.870 0.133 0.000 1.011 33 L CA -1.508 53.313 54.840 -0.030 0.000 0.818 33 L CB 1.069 43.109 42.059 -0.032 0.000 1.316 33 L HN 0.177 nan 8.230 nan 0.000 0.432 34 D N 1.491 121.987 120.400 0.160 0.000 2.506 34 D HA 0.337 5.098 4.640 0.202 0.000 0.272 34 D C 2.155 178.703 176.300 0.414 0.000 1.214 34 D CA -1.070 53.065 54.000 0.225 0.000 1.067 34 D CB 0.505 41.377 40.800 0.119 0.000 1.117 34 D HN 0.043 nan 8.370 nan 0.000 0.578 35 G N -1.537 107.485 108.800 0.370 0.000 2.498 35 G HA2 -0.158 3.933 3.960 0.218 0.000 0.219 35 G HA3 -0.158 3.878 3.960 0.126 0.000 0.219 35 G C 0.812 175.871 174.900 0.265 0.000 1.119 35 G CA 0.276 45.539 45.100 0.271 0.000 0.766 35 G HN 0.051 nan 8.290 nan 0.000 0.552 36 D N -0.615 119.950 120.400 0.274 0.000 2.360 36 D HA -0.036 4.767 4.640 0.271 0.000 0.210 36 D C 1.810 178.310 176.300 0.333 0.000 1.047 36 D CA -0.318 53.842 54.000 0.266 0.000 0.854 36 D CB 0.386 41.283 40.800 0.163 0.000 0.936 36 D HN -0.058 nan 8.370 nan 0.000 0.514 37 G N 1.307 110.319 108.800 0.354 0.000 2.141 37 G HA2 -0.268 3.894 3.960 0.337 0.000 0.231 37 G HA3 -0.268 3.713 3.960 0.035 0.000 0.231 37 G C 0.063 174.977 174.900 0.023 0.000 0.984 37 G CA -0.495 44.718 45.100 0.189 0.000 0.660 37 G HN 0.032 nan 8.290 nan 0.000 0.525 38 N N 1.517 120.252 118.700 0.060 0.000 2.514 38 N HA 0.129 4.864 4.740 -0.008 0.000 0.277 38 N C 0.629 176.128 175.510 -0.017 0.000 1.126 38 N CA -0.224 52.833 53.050 0.012 0.000 0.978 38 N CB 0.892 39.396 38.487 0.028 0.000 1.106 38 N HN -0.039 nan 8.380 nan 0.000 0.461 39 I N 3.118 123.671 120.570 -0.029 0.000 2.452 39 I HA 0.052 4.186 4.170 -0.059 0.000 0.287 39 I C 1.831 177.939 176.117 -0.015 0.000 1.079 39 I CA -0.159 61.125 61.300 -0.026 0.000 1.387 39 I CB 0.330 38.337 38.000 0.012 0.000 1.404 39 I HN 0.289 nan 8.210 nan 0.000 0.522 40 L N 6.871 128.076 121.223 -0.030 0.000 2.425 40 L HA 0.219 4.549 4.340 -0.018 0.000 0.215 40 L C 0.299 177.168 176.870 -0.002 0.000 1.065 40 L CA 0.335 55.156 54.840 -0.030 0.000 0.842 40 L CB -0.088 41.926 42.059 -0.074 0.000 1.033 40 L HN -0.016 nan 8.230 nan 0.000 0.474 41 Q N -0.852 118.961 119.800 0.020 0.000 2.377 41 Q HA 0.305 4.707 4.340 0.103 0.000 0.279 41 Q C -1.698 174.416 176.000 0.190 0.000 1.049 41 Q CA -0.435 55.426 55.803 0.097 0.000 0.825 41 Q CB 2.525 31.325 28.738 0.103 0.000 1.401 41 Q HN -0.280 nan 8.270 nan 0.000 0.404 42 Y N 2.681 123.014 120.300 0.055 0.000 2.313 42 Y HA 0.226 4.822 4.550 0.076 0.000 0.320 42 Y C -1.094 174.849 175.900 0.072 0.000 1.171 42 Y CA -0.321 57.815 58.100 0.060 0.000 1.093 42 Y CB 1.161 39.639 38.460 0.031 0.000 1.224 42 Y HN 0.226 nan 8.280 nan 0.000 0.421 43 N N 4.545 123.261 118.700 0.027 0.000 2.434 43 N HA 0.247 5.052 4.740 0.108 0.000 0.266 43 N C 0.865 176.415 175.510 0.066 0.000 1.223 43 N CA -0.660 52.424 53.050 0.056 0.000 0.972 43 N CB 0.439 38.935 38.487 0.015 0.000 1.207 43 N HN 0.016 nan 8.380 nan 0.000 0.525 44 A N 0.668 123.522 122.820 0.057 0.000 1.908 44 A HA -0.184 4.197 4.320 0.102 0.000 0.218 44 A C 1.460 179.073 177.584 0.047 0.000 1.181 44 A CA 0.880 52.954 52.037 0.062 0.000 0.627 44 A CB -0.762 18.257 19.000 0.033 0.000 0.818 44 A HN 0.360 nan 8.150 nan 0.000 0.445 45 A N -0.193 122.632 122.820 0.009 0.000 1.933 45 A HA -0.182 4.152 4.320 0.024 0.000 0.218 45 A C 1.882 179.491 177.584 0.042 0.000 1.175 45 A CA 0.129 52.176 52.037 0.016 0.000 0.628 45 A CB -0.267 18.725 19.000 -0.014 0.000 0.814 45 A HN 0.059 nan 8.150 nan 0.000 0.444 46 E N 0.452 120.647 120.200 -0.008 0.000 2.072 46 E HA -0.220 4.156 4.350 0.044 0.000 0.191 46 E C 2.220 178.876 176.600 0.094 0.000 0.985 46 E CA 0.103 56.474 56.400 -0.049 0.000 0.801 46 E CB -0.223 29.212 29.700 -0.441 0.000 0.750 46 E HN 0.380 nan 8.360 nan 0.000 0.452 47 G N 0.364 109.279 108.800 0.190 0.000 2.432 47 G HA2 -0.232 3.884 3.960 0.261 0.000 0.219 47 G HA3 -0.232 3.953 3.960 0.375 0.000 0.219 47 G C 1.400 176.393 174.900 0.155 0.000 1.135 47 G CA -0.077 45.185 45.100 0.270 0.000 0.767 47 G HN 0.071 nan 8.290 nan 0.000 0.550 48 D N -0.126 120.340 120.400 0.111 0.000 2.178 48 D HA -0.067 4.619 4.640 0.076 0.000 0.202 48 D C 2.144 178.501 176.300 0.095 0.000 0.974 48 D CA 0.120 54.170 54.000 0.084 0.000 0.841 48 D CB 0.090 40.927 40.800 0.061 0.000 0.953 48 D HN 0.194 nan 8.370 nan 0.000 0.478 49 I N 1.089 121.729 120.570 0.117 0.000 2.333 49 I HA -0.093 4.144 4.170 0.111 0.000 0.246 49 I C 1.910 178.127 176.117 0.167 0.000 1.106 49 I CA 0.636 62.020 61.300 0.139 0.000 1.411 49 I CB 0.087 38.189 38.000 0.170 0.000 1.082 49 I HN -0.185 nan 8.210 nan 0.000 0.420 50 T N -2.244 112.421 114.554 0.186 0.000 3.022 50 T HA 0.060 4.525 4.350 0.192 0.000 0.250 50 T C 1.519 176.292 174.700 0.122 0.000 1.060 50 T CA 0.093 62.302 62.100 0.181 0.000 1.013 50 T CB 0.708 69.701 68.868 0.210 0.000 0.982 50 T HN -0.022 nan 8.240 nan 0.000 0.508 51 G N 2.136 111.003 108.800 0.112 0.000 2.199 51 G HA2 -0.239 3.750 3.960 0.047 0.000 0.254 51 G HA3 -0.239 3.759 3.960 0.063 0.000 0.254 51 G C 0.024 174.957 174.900 0.055 0.000 0.982 51 G CA -0.298 44.843 45.100 0.069 0.000 0.632 51 G HN 0.363 nan 8.290 nan 0.000 0.529 52 R N 1.586 122.135 120.500 0.082 0.000 2.594 52 R HA 0.176 4.498 4.340 -0.030 0.000 0.272 52 R C -0.227 176.077 176.300 0.007 0.000 1.074 52 R CA -0.500 55.605 56.100 0.007 0.000 1.105 52 R CB 0.587 30.852 30.300 -0.058 0.000 1.008 52 R HN 0.056 nan 8.270 nan 0.000 0.472 53 D N 3.864 124.227 120.400 -0.063 0.000 2.347 53 D HA 0.166 4.814 4.640 0.012 0.000 0.235 53 D C -1.434 174.801 176.300 -0.107 0.000 1.149 53 D CA -2.279 51.696 54.000 -0.041 0.000 0.850 53 D CB 1.262 42.038 40.800 -0.040 0.000 1.061 53 D HN -0.207 nan 8.370 nan 0.000 0.487 54 P HA -0.217 4.085 4.420 -0.197 0.000 0.215 54 P C 0.694 177.946 177.300 -0.080 0.000 1.163 54 P CA 1.246 64.334 63.100 -0.020 0.000 0.894 54 P CB 0.603 32.416 31.700 0.188 0.000 0.791 55 K N -1.570 118.812 120.400 -0.030 0.000 2.152 55 K HA -0.069 4.243 4.320 -0.014 0.000 0.206 55 K C 1.710 178.272 176.600 -0.063 0.000 1.048 55 K CA 1.128 57.397 56.287 -0.031 0.000 0.933 55 K CB -0.161 32.331 32.500 -0.013 0.000 0.721 55 K HN 0.277 nan 8.250 nan 0.000 0.447 56 Q N -1.247 118.499 119.800 -0.091 0.000 2.331 56 Q HA -0.057 4.241 4.340 -0.070 0.000 0.203 56 Q C 1.763 177.683 176.000 -0.133 0.000 0.944 56 Q CA 0.165 55.910 55.803 -0.097 0.000 0.892 56 Q CB 0.139 28.826 28.738 -0.085 0.000 0.983 56 Q HN 0.314 nan 8.270 nan 0.000 0.482 57 V N -1.328 118.455 119.914 -0.218 0.000 3.354 57 V HA 0.101 4.111 4.120 -0.184 0.000 0.258 57 V C 0.379 176.373 176.094 -0.167 0.000 1.159 57 V CA -0.127 62.022 62.300 -0.252 0.000 1.125 57 V CB -0.068 31.469 31.823 -0.477 0.000 0.774 57 V HN -0.494 nan 8.190 nan 0.000 0.464 58 I N 2.371 122.868 120.570 -0.122 0.000 2.683 58 I HA -0.119 4.031 4.170 -0.033 0.000 0.286 58 I C 1.568 177.659 176.117 -0.044 0.000 1.175 58 I CA 0.121 61.390 61.300 -0.051 0.000 1.429 58 I CB -0.776 37.213 38.000 -0.019 0.000 1.371 58 I HN -0.216 nan 8.210 nan 0.000 0.569 59 G N 6.484 115.265 108.800 -0.031 0.000 2.234 59 G HA2 -0.148 3.796 3.960 -0.027 0.000 0.235 59 G HA3 -0.148 3.802 3.960 -0.017 0.000 0.235 59 G C 0.078 174.959 174.900 -0.031 0.000 0.997 59 G CA -0.549 44.535 45.100 -0.026 0.000 0.623 59 G HN 0.374 nan 8.290 nan 0.000 0.514 60 K N 1.850 122.222 120.400 -0.047 0.000 2.090 60 K HA 0.083 4.375 4.320 -0.047 0.000 0.250 60 K C 0.326 176.895 176.600 -0.051 0.000 1.004 60 K CA -0.995 55.259 56.287 -0.055 0.000 0.919 60 K CB 0.663 33.115 32.500 -0.080 0.000 1.045 60 K HN -0.133 nan 8.250 nan 0.000 0.471 61 N N 2.188 120.851 118.700 -0.062 0.000 2.422 61 N HA 0.017 4.732 4.740 -0.043 0.000 0.264 61 N C 1.498 176.922 175.510 -0.144 0.000 1.063 61 N CA -0.224 52.785 53.050 -0.067 0.000 0.959 61 N CB 0.349 38.810 38.487 -0.043 0.000 1.087 61 N HN 0.018 nan 8.380 nan 0.000 0.483 62 F N 4.525 124.230 119.950 -0.408 0.000 2.095 62 F HA -0.133 4.118 4.527 -0.459 0.000 0.298 62 F C 1.128 176.489 175.800 -0.732 0.000 1.104 62 F CA 1.658 59.274 58.000 -0.639 0.000 1.232 62 F CB -0.111 38.320 39.000 -0.948 0.000 0.987 62 F HN 0.514 nan 8.300 nan 0.000 0.475 63 F N 0.357 120.082 119.950 -0.375 0.000 2.293 63 F HA 0.095 4.206 4.527 -0.692 0.000 0.297 63 F C 2.665 178.173 175.800 -0.486 0.000 1.089 63 F CA -0.346 57.294 58.000 -0.600 0.000 1.377 63 F CB -0.874 37.545 39.000 -0.968 0.000 1.051 63 F HN -0.321 nan 8.300 nan 0.000 0.511 64 K N 0.375 120.654 120.400 -0.202 0.000 2.099 64 K HA -0.054 4.174 4.320 -0.154 0.000 0.203 64 K C 1.183 177.667 176.600 -0.194 0.000 1.047 64 K CA 0.938 57.128 56.287 -0.163 0.000 0.963 64 K CB 0.023 32.470 32.500 -0.088 0.000 0.759 64 K HN 0.227 nan 8.250 nan 0.000 0.451 65 D N -0.807 119.472 120.400 -0.202 0.000 2.468 65 D HA 0.060 4.614 4.640 -0.142 0.000 0.243 65 D C 1.895 178.067 176.300 -0.214 0.000 0.994 65 D CA 0.499 54.395 54.000 -0.173 0.000 0.932 65 D CB 0.153 40.882 40.800 -0.120 0.000 1.078 65 D HN -0.027 nan 8.370 nan 0.000 0.473 66 V N 1.136 120.879 119.914 -0.286 0.000 2.407 66 V HA -0.213 3.813 4.120 -0.157 0.000 0.245 66 V C 0.526 176.363 176.094 -0.428 0.000 1.041 66 V CA 0.938 63.059 62.300 -0.298 0.000 1.040 66 V CB 0.097 31.753 31.823 -0.280 0.000 0.671 66 V HN -0.248 nan 8.190 nan 0.000 0.455 67 A N 1.153 123.508 122.820 -0.775 0.000 3.204 67 A HA 0.491 4.452 4.320 -0.597 0.000 0.327 67 A C -2.097 175.070 177.584 -0.694 0.000 0.998 67 A CA -1.238 50.270 52.037 -0.881 0.000 0.891 67 A CB -0.199 17.785 19.000 -1.694 0.000 1.061 67 A HN -0.139 nan 8.150 nan 0.000 0.478 68 P HA -0.089 4.262 4.420 -0.368 -0.152 0.222 68 P C 1.521 178.653 177.300 -0.280 0.000 1.147 68 P CA 1.086 63.907 63.100 -0.465 0.000 0.790 68 P CB -0.221 31.111 31.700 -0.613 0.000 0.780 69 C N -1.119 118.043 119.300 -0.231 0.000 2.437 69 C HA -0.042 4.432 4.460 0.023 0.000 0.283 69 C C 1.765 176.849 174.990 0.157 0.000 1.424 69 C CA 0.446 59.474 59.018 0.016 0.000 1.782 69 C CB -2.129 25.692 27.740 0.134 0.000 1.833 69 C HN 0.026 nan 8.230 nan 0.000 0.532 70 T N -1.404 113.103 114.554 -0.078 0.000 3.107 70 T HA -0.057 4.325 4.350 0.053 0.000 0.249 70 T C 0.335 175.078 174.700 0.071 0.000 1.096 70 T CA 0.074 62.080 62.100 -0.157 0.000 1.012 70 T CB -0.599 67.758 68.868 -0.852 0.000 0.977 70 T HN 0.119 nan 8.240 nan 0.000 0.527 71 D N 3.377 123.808 120.400 0.051 0.000 2.508 71 D HA -0.004 4.742 4.640 0.177 0.000 0.224 71 D C -0.135 176.273 176.300 0.180 0.000 1.171 71 D CA -0.147 53.922 54.000 0.115 0.000 1.006 71 D CB 0.527 41.327 40.800 -0.000 0.000 1.073 71 D HN -0.126 nan 8.370 nan 0.000 0.513 72 S N 2.721 118.567 115.700 0.243 0.000 2.587 72 S HA 0.403 4.961 4.470 0.147 0.000 0.269 72 S C -2.283 172.416 174.600 0.166 0.000 1.154 72 S CA -0.593 57.726 58.200 0.198 0.000 0.824 72 S CB 0.880 64.234 63.200 0.256 0.000 1.118 72 S HN -0.350 nan 8.310 nan 0.000 0.462 73 P HA -0.048 4.362 4.420 -0.017 0.000 0.219 73 P C 1.944 179.269 177.300 0.041 0.000 1.146 73 P CA 1.004 64.123 63.100 0.032 0.000 0.808 73 P CB 0.361 32.068 31.700 0.012 0.000 0.779 74 E N -1.696 118.568 120.200 0.106 0.000 2.418 74 E HA -0.088 4.226 4.350 -0.060 0.000 0.197 74 E C 1.543 178.125 176.600 -0.031 0.000 1.026 74 E CA 0.990 57.424 56.400 0.056 0.000 0.862 74 E CB -0.240 29.578 29.700 0.198 0.000 0.799 74 E HN 0.414 nan 8.360 nan 0.000 0.518 75 F N -2.001 117.936 119.950 -0.021 0.000 1.965 75 F HA 0.092 4.562 4.527 -0.095 0.000 0.237 75 F C 1.467 177.355 175.800 0.146 0.000 1.132 75 F CA -0.316 57.694 58.000 0.017 0.000 1.272 75 F CB -0.609 38.360 39.000 -0.051 0.000 1.657 75 F HN -0.097 nan 8.300 nan 0.000 0.525 76 Y N 1.802 122.280 120.300 0.297 0.000 2.207 76 Y HA -0.335 3.930 4.550 -0.475 0.000 0.287 76 Y C 2.206 178.052 175.900 -0.089 0.000 1.156 76 Y CA 0.890 58.862 58.100 -0.212 0.000 1.182 76 Y CB -0.262 37.913 38.460 -0.475 0.000 0.979 76 Y HN 0.004 nan 8.280 nan 0.000 0.521 77 G N -0.062 108.710 108.800 -0.047 0.000 2.442 77 G HA2 -0.275 3.622 3.960 -0.106 0.000 0.219 77 G HA3 -0.275 3.496 3.960 -0.315 0.000 0.219 77 G C 1.780 176.619 174.900 -0.103 0.000 1.141 77 G CA 0.995 46.000 45.100 -0.159 0.000 0.763 77 G HN 0.419 nan 8.290 nan 0.000 0.554 78 K N -0.703 119.682 120.400 -0.026 0.000 2.103 78 K HA -0.084 4.199 4.320 -0.061 0.000 0.204 78 K C 1.784 178.401 176.600 0.028 0.000 1.052 78 K CA -0.270 56.002 56.287 -0.026 0.000 0.945 78 K CB -0.109 32.349 32.500 -0.069 0.000 0.722 78 K HN 0.072 nan 8.250 nan 0.000 0.443 79 F N 2.619 122.554 119.950 -0.024 0.000 2.075 79 F HA -0.246 4.279 4.527 -0.004 0.000 0.297 79 F C 1.366 177.075 175.800 -0.152 0.000 1.113 79 F CA 0.813 58.801 58.000 -0.020 0.000 1.218 79 F CB 0.306 39.390 39.000 0.141 0.000 0.984 79 F HN -0.231 nan 8.300 nan 0.000 0.472 80 K N 0.225 120.531 120.400 -0.157 0.000 2.103 80 K HA -0.303 3.805 4.320 -0.352 0.000 0.207 80 K C 2.117 178.545 176.600 -0.287 0.000 1.048 80 K CA 0.903 57.009 56.287 -0.302 0.000 0.930 80 K CB -0.624 31.644 32.500 -0.387 0.000 0.716 80 K HN 0.211 nan 8.250 nan 0.000 0.444 81 E N -0.074 119.996 120.200 -0.217 0.000 2.106 81 E HA -0.103 4.156 4.350 -0.152 0.000 0.192 81 E C 2.059 178.559 176.600 -0.167 0.000 0.984 81 E CA 0.619 56.922 56.400 -0.161 0.000 0.806 81 E CB -0.084 29.549 29.700 -0.113 0.000 0.750 81 E HN 0.265 nan 8.360 nan 0.000 0.458 82 G N 0.286 108.958 108.800 -0.212 0.000 2.402 82 G HA2 -0.204 3.636 3.960 -0.200 0.000 0.216 82 G HA3 -0.204 3.700 3.960 -0.093 0.000 0.216 82 G C 1.314 176.071 174.900 -0.239 0.000 1.162 82 G CA 0.876 45.863 45.100 -0.189 0.000 0.777 82 G HN 0.239 nan 8.290 nan 0.000 0.539 83 V N 2.325 121.934 119.914 -0.509 0.000 2.343 83 V HA -0.220 3.706 4.120 -0.324 0.000 0.247 83 V C 3.228 179.221 176.094 -0.168 0.000 1.051 83 V CA -0.088 61.940 62.300 -0.455 0.000 1.036 83 V CB -0.407 30.984 31.823 -0.720 0.000 0.654 83 V HN -0.043 nan 8.190 nan 0.000 0.451 84 A N 0.219 122.937 122.820 -0.171 0.000 1.930 84 A HA -0.037 4.237 4.320 -0.076 0.000 0.217 84 A C 2.490 180.038 177.584 -0.060 0.000 1.175 84 A CA 1.521 53.500 52.037 -0.097 0.000 0.627 84 A CB -0.369 18.570 19.000 -0.102 0.000 0.815 84 A HN 0.119 nan 8.150 nan 0.000 0.443 85 S N -1.967 113.696 115.700 -0.063 0.000 2.387 85 S HA 0.282 4.733 4.470 -0.031 0.000 0.226 85 S C 1.635 176.229 174.600 -0.010 0.000 1.026 85 S CA 1.315 59.495 58.200 -0.034 0.000 0.972 85 S CB -0.013 63.166 63.200 -0.035 0.000 0.814 85 S HN 1.601 nan 8.310 nan 0.000 0.477 86 G N 1.598 110.402 108.800 0.006 0.000 2.211 86 G HA2 -0.184 3.787 3.960 0.018 0.000 0.201 86 G HA3 -0.184 3.808 3.960 0.053 0.000 0.201 86 G C -0.154 174.775 174.900 0.048 0.000 0.997 86 G CA 0.023 45.143 45.100 0.033 0.000 0.652 86 G HN 0.613 nan 8.290 nan 0.000 0.500 87 N N 0.790 119.517 118.700 0.045 0.000 2.329 87 N HA 0.106 4.888 4.740 0.070 0.000 0.282 87 N C -2.499 173.048 175.510 0.061 0.000 1.198 87 N CA -0.115 52.969 53.050 0.056 0.000 0.790 87 N CB 1.485 39.995 38.487 0.038 0.000 1.579 87 N HN -0.364 nan 8.380 nan 0.000 0.475 88 L N 1.566 122.842 121.223 0.089 0.000 2.565 88 L HA 0.267 4.647 4.340 0.067 0.000 0.261 88 L C -1.976 174.963 176.870 0.115 0.000 0.932 88 L CA 0.800 55.697 54.840 0.094 0.000 0.878 88 L CB 2.289 44.414 42.059 0.110 0.000 1.333 88 L HN 0.177 nan 8.230 nan 0.000 0.409 89 N N 3.642 122.417 118.700 0.124 0.000 2.875 89 N HA 0.423 5.272 4.740 0.181 0.000 0.253 89 N C -0.893 174.735 175.510 0.197 0.000 1.296 89 N CA 0.511 53.665 53.050 0.173 0.000 0.816 89 N CB 0.232 38.814 38.487 0.159 0.000 1.504 89 N HN 0.423 nan 8.380 nan 0.000 0.582 90 T N 2.644 117.357 114.554 0.264 0.000 2.923 90 T HA 0.354 4.826 4.350 0.205 0.000 0.311 90 T C -1.717 173.194 174.700 0.351 0.000 1.183 90 T CA -0.027 62.235 62.100 0.270 0.000 1.020 90 T CB 0.873 69.887 68.868 0.243 0.000 1.165 90 T HN -0.081 nan 8.240 nan 0.000 0.482 91 M N 6.263 126.027 119.600 0.273 0.000 2.327 91 M HA 0.713 5.236 4.480 0.071 0.000 0.298 91 M C -1.655 174.795 176.300 0.250 0.000 1.065 91 M CA -0.589 54.802 55.300 0.152 0.000 0.916 91 M CB 1.242 33.839 32.600 -0.006 0.000 1.630 91 M HN 0.087 nan 8.290 nan 0.000 0.442 92 F N 1.264 121.261 119.950 0.078 0.000 2.713 92 F HA 0.362 4.929 4.527 0.067 0.000 0.311 92 F C -0.906 174.955 175.800 0.101 0.000 1.141 92 F CA -1.483 56.563 58.000 0.076 0.000 0.939 92 F CB 0.342 39.384 39.000 0.070 0.000 1.325 92 F HN 0.164 nan 8.300 nan 0.000 0.453 93 E N 1.587 121.940 120.200 0.256 0.000 2.319 93 E HA 0.285 4.659 4.350 0.040 0.000 0.268 93 E C -0.379 176.447 176.600 0.377 0.000 1.050 93 E CA -0.718 55.782 56.400 0.167 0.000 0.878 93 E CB 0.799 30.560 29.700 0.102 0.000 1.066 93 E HN 0.212 nan 8.360 nan 0.000 0.406 94 Y N 0.637 120.980 120.300 0.072 0.000 2.656 94 Y HA 0.160 4.850 4.550 0.233 0.000 0.334 94 Y C -1.005 174.881 175.900 -0.024 0.000 1.179 94 Y CA -0.627 57.566 58.100 0.154 0.000 1.050 94 Y CB 1.910 40.590 38.460 0.365 0.000 1.308 94 Y HN 0.096 nan 8.280 nan 0.000 0.456 95 T N 3.308 117.783 114.554 -0.131 0.000 2.812 95 T HA 0.377 4.691 4.350 -0.058 0.000 0.282 95 T C -0.970 173.877 174.700 0.245 0.000 0.990 95 T CA -0.781 61.301 62.100 -0.030 0.000 0.960 95 T CB 0.734 69.568 68.868 -0.057 0.000 0.948 95 T HN -0.173 nan 8.240 nan 0.000 0.438 96 F N 5.458 125.535 119.950 0.212 0.000 2.405 96 F HA 0.375 5.055 4.527 0.254 0.000 0.355 96 F C 1.076 176.956 175.800 0.133 0.000 1.121 96 F CA -2.990 55.136 58.000 0.211 0.000 1.112 96 F CB 0.468 39.592 39.000 0.207 0.000 1.126 96 F HN 0.027 nan 8.300 nan 0.000 0.481 97 D N 1.388 121.973 120.400 0.308 0.000 2.594 97 D HA 0.062 4.803 4.640 0.168 0.000 0.256 97 D C -0.751 175.660 176.300 0.185 0.000 1.393 97 D CA -0.407 53.709 54.000 0.194 0.000 0.797 97 D CB -0.277 40.608 40.800 0.141 0.000 1.110 97 D HN 0.208 nan 8.370 nan 0.000 0.495 98 Y N 1.865 122.187 120.300 0.036 0.000 2.404 98 Y HA -0.013 4.534 4.550 -0.006 0.000 0.344 98 Y C 0.089 175.978 175.900 -0.018 0.000 0.995 98 Y CA -0.922 57.169 58.100 -0.015 0.000 1.201 98 Y CB 0.442 38.859 38.460 -0.071 0.000 1.151 98 Y HN -0.468 nan 8.280 nan 0.000 0.517 99 Q N 3.216 122.751 119.800 -0.443 0.000 2.461 99 Q HA -0.249 3.903 4.340 -0.314 0.000 0.273 99 Q C -1.257 174.640 176.000 -0.172 0.000 1.163 99 Q CA 0.550 56.112 55.803 -0.400 0.000 0.929 99 Q CB -1.736 26.630 28.738 -0.621 0.000 1.334 99 Q HN 0.315 nan 8.270 nan 0.000 0.499 100 M N -3.782 115.775 119.600 -0.071 0.000 2.773 100 M HA 0.361 4.830 4.480 -0.019 0.000 0.270 100 M C -1.274 175.042 176.300 0.027 0.000 1.238 100 M CA -0.884 54.412 55.300 -0.006 0.000 0.832 100 M CB 0.934 33.557 32.600 0.039 0.000 1.672 100 M HN -0.663 nan 8.290 nan 0.000 0.480 101 T N 4.037 118.613 114.554 0.037 0.000 2.888 101 T HA 0.216 4.584 4.350 0.031 0.000 0.301 101 T C -1.734 173.007 174.700 0.069 0.000 1.001 101 T CA -1.163 60.962 62.100 0.042 0.000 1.147 101 T CB -0.468 68.422 68.868 0.036 0.000 0.931 101 T HN 0.160 nan 8.240 nan 0.000 0.541 102 P HA -0.068 4.634 4.420 0.117 -0.212 0.261 102 P C 0.043 177.389 177.300 0.077 0.000 1.183 102 P CA -0.233 62.916 63.100 0.083 0.000 0.761 102 P CB 0.334 32.068 31.700 0.056 0.000 0.785 103 T N 5.271 119.888 114.554 0.104 0.000 2.840 103 T HA 0.188 4.566 4.350 0.046 0.000 0.287 103 T C -0.067 174.639 174.700 0.010 0.000 0.991 103 T CA -0.316 61.826 62.100 0.070 0.000 0.964 103 T CB 1.126 70.062 68.868 0.114 0.000 0.954 103 T HN -0.244 nan 8.240 nan 0.000 0.438 104 K N 7.419 127.807 120.400 -0.021 0.000 2.276 104 K HA 0.262 4.534 4.320 -0.080 0.000 0.283 104 K C 0.472 177.010 176.600 -0.103 0.000 1.044 104 K CA -0.658 55.592 56.287 -0.062 0.000 0.944 104 K CB 0.600 33.079 32.500 -0.035 0.000 1.012 104 K HN 0.066 nan 8.250 nan 0.000 0.472 105 V N 2.397 122.208 119.914 -0.171 0.000 3.160 105 V HA 0.524 4.559 4.120 -0.142 0.000 0.310 105 V C -0.838 175.167 176.094 -0.148 0.000 1.181 105 V CA -1.420 60.767 62.300 -0.188 0.000 1.047 105 V CB 1.414 33.047 31.823 -0.316 0.000 1.068 105 V HN 0.039 nan 8.190 nan 0.000 0.441 106 K N 2.611 122.918 120.400 -0.156 0.000 2.274 106 K HA 0.429 4.688 4.320 -0.102 0.000 0.262 106 K C -0.476 176.097 176.600 -0.046 0.000 0.961 106 K CA -0.324 55.888 56.287 -0.125 0.000 0.833 106 K CB 0.810 33.203 32.500 -0.179 0.000 1.102 106 K HN 0.095 nan 8.250 nan 0.000 0.436 107 V N 5.547 125.360 119.914 -0.169 0.000 2.555 107 V HA 0.524 4.704 4.120 0.100 0.000 0.302 107 V C 0.271 176.282 176.094 -0.138 0.000 1.038 107 V CA -0.946 61.236 62.300 -0.196 0.000 0.887 107 V CB 0.900 32.297 31.823 -0.709 0.000 0.991 107 V HN 0.354 nan 8.190 nan 0.000 0.434 108 H N 7.518 126.559 119.070 -0.047 0.000 2.727 108 H HA 0.564 5.061 4.556 -0.098 0.000 0.330 108 H C 0.109 175.435 175.328 -0.004 0.000 0.986 108 H CA -0.209 55.795 56.048 -0.072 0.000 1.251 108 H CB 1.161 30.771 29.762 -0.252 0.000 1.493 108 H HN 0.254 nan 8.280 nan 0.000 0.515 109 M N 6.243 125.847 119.600 0.007 0.000 2.268 109 M HA 0.562 4.970 4.480 -0.119 0.000 0.344 109 M C 0.160 176.414 176.300 -0.076 0.000 1.106 109 M CA -0.587 54.695 55.300 -0.031 0.000 1.010 109 M CB 1.544 34.236 32.600 0.153 0.000 1.649 109 M HN 0.324 nan 8.290 nan 0.000 0.443 110 K N 3.818 124.179 120.400 -0.065 0.000 2.543 110 K HA 0.422 4.786 4.320 0.074 0.000 0.255 110 K C 0.199 176.899 176.600 0.166 0.000 0.934 110 K CA -0.268 56.038 56.287 0.031 0.000 0.810 110 K CB 2.467 34.926 32.500 -0.068 0.000 1.315 110 K HN 0.245 nan 8.250 nan 0.000 0.433 111 K N 4.380 124.873 120.400 0.156 0.000 2.448 111 K HA -0.018 4.299 4.320 -0.004 0.000 0.278 111 K C 0.521 177.142 176.600 0.035 0.000 1.009 111 K CA -0.213 56.099 56.287 0.042 0.000 0.995 111 K CB 0.404 32.914 32.500 0.017 0.000 0.917 111 K HN 0.060 nan 8.250 nan 0.000 0.481 112 A N 2.924 125.665 122.820 -0.131 0.000 2.280 112 A HA 0.085 4.640 4.320 0.392 0.000 0.268 112 A C 0.762 178.350 177.584 0.008 0.000 1.111 112 A CA -0.506 51.547 52.037 0.026 0.000 0.814 112 A CB 0.354 19.182 19.000 -0.287 0.000 1.093 112 A HN 0.232 nan 8.150 nan 0.000 0.498 113 L N 0.441 121.722 121.223 0.096 0.000 2.093 113 L HA -0.064 4.298 4.340 0.037 0.000 0.208 113 L C 0.447 177.308 176.870 -0.015 0.000 1.085 113 L CA 0.073 54.941 54.840 0.048 0.000 0.755 113 L CB -0.041 42.066 42.059 0.080 0.000 0.904 113 L HN 0.069 nan 8.230 nan 0.000 0.435 114 S N -0.089 115.586 115.700 -0.040 0.000 2.584 114 S HA 0.037 4.480 4.470 -0.045 0.000 0.270 114 S C 1.422 175.944 174.600 -0.130 0.000 1.346 114 S CA -1.022 57.133 58.200 -0.075 0.000 1.018 114 S CB 0.638 63.788 63.200 -0.084 0.000 0.899 114 S HN -0.223 nan 8.310 nan 0.000 0.542 115 G N 2.433 111.173 108.800 -0.100 0.000 2.838 115 G HA2 -0.173 3.745 3.960 -0.070 0.000 0.215 115 G HA3 -0.173 3.735 3.960 -0.087 0.000 0.215 115 G C -0.043 174.754 174.900 -0.173 0.000 1.327 115 G CA 0.513 45.551 45.100 -0.104 0.000 0.802 115 G HN 0.156 nan 8.290 nan 0.000 0.658 116 D N 1.906 122.220 120.400 -0.143 0.000 2.970 116 D HA 0.245 4.766 4.640 -0.197 0.000 0.282 116 D C -0.620 175.560 176.300 -0.200 0.000 1.291 116 D CA -0.298 53.624 54.000 -0.129 0.000 0.967 116 D CB 0.163 40.985 40.800 0.037 0.000 1.017 116 D HN -0.061 nan 8.370 nan 0.000 0.512 117 S N 1.532 116.886 115.700 -0.578 0.000 2.546 117 S HA 0.517 4.897 4.470 -0.150 0.000 0.274 117 S C -0.822 173.208 174.600 -0.950 0.000 1.121 117 S CA -0.711 57.186 58.200 -0.505 0.000 0.887 117 S CB 0.846 63.812 63.200 -0.391 0.000 1.094 117 S HN -0.412 nan 8.310 nan 0.000 0.474 118 Y N 0.309 120.478 120.300 -0.218 0.000 2.492 118 Y HA 0.238 4.703 4.550 -0.140 0.000 0.346 118 Y C 0.020 175.742 175.900 -0.296 0.000 0.997 118 Y CA -0.825 57.188 58.100 -0.145 0.000 1.025 118 Y CB 1.239 39.786 38.460 0.145 0.000 1.263 118 Y HN 0.195 nan 8.280 nan 0.000 0.454 119 W N 1.535 122.785 121.300 -0.084 0.000 2.449 119 W HA 0.599 5.039 4.660 -0.366 0.000 0.331 119 W C 0.413 176.602 176.519 -0.549 0.000 1.119 119 W CA -0.811 56.262 57.345 -0.453 0.000 1.240 119 W CB 1.191 30.136 29.460 -0.859 0.000 1.251 119 W HN 0.068 nan 8.180 nan 0.000 0.576 120 V N 4.251 123.964 119.914 -0.335 0.000 2.443 120 V HA 0.215 4.205 4.120 -0.217 0.000 0.293 120 V C -0.539 175.387 176.094 -0.280 0.000 1.021 120 V CA -0.383 61.763 62.300 -0.258 0.000 0.848 120 V CB 0.571 32.303 31.823 -0.151 0.000 0.998 120 V HN 0.254 nan 8.190 nan 0.000 0.424 121 F N 6.486 126.512 119.950 0.127 0.000 2.469 121 F HA 0.733 5.428 4.527 0.280 0.000 0.332 121 F C 0.285 176.300 175.800 0.358 0.000 1.103 121 F CA -1.465 56.657 58.000 0.204 0.000 0.979 121 F CB 0.929 39.888 39.000 -0.068 0.000 1.137 121 F HN 0.090 nan 8.300 nan 0.000 0.463 122 V N 3.897 124.183 119.914 0.620 0.000 2.760 122 V HA 0.660 4.992 4.120 0.354 0.000 0.309 122 V C -0.288 175.956 176.094 0.249 0.000 1.077 122 V CA -1.636 60.908 62.300 0.407 0.000 0.910 122 V CB 1.622 33.662 31.823 0.362 0.000 1.008 122 V HN 0.012 nan 8.190 nan 0.000 0.424 123 K N 3.383 123.745 120.400 -0.063 0.000 2.532 123 K HA 0.457 4.769 4.320 -0.013 0.000 0.265 123 K C -0.096 176.403 176.600 -0.169 0.000 0.948 123 K CA -0.705 55.471 56.287 -0.186 0.000 0.842 123 K CB 1.313 33.497 32.500 -0.527 0.000 1.392 123 K HN -0.024 nan 8.250 nan 0.000 0.436 124 R N 1.193 121.632 120.500 -0.102 0.000 2.641 124 R HA 0.136 4.434 4.340 -0.070 0.000 0.269 124 R C 1.085 177.317 176.300 -0.114 0.000 1.074 124 R CA -0.580 55.472 56.100 -0.080 0.000 1.133 124 R CB 0.276 30.555 30.300 -0.034 0.000 1.029 124 R HN 0.105 nan 8.270 nan 0.000 0.488 125 V N 0.000 119.861 119.914 -0.088 0.000 2.409 125 V HA 0.000 4.065 4.120 -0.091 0.000 0.244 125 V CA 0.000 62.252 62.300 -0.080 0.000 1.235 125 V CB 0.000 31.773 31.823 -0.083 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556