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 2q2q_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLKGKTALVT GSTSGIGLGI AQVLARAGAN IVLNGFGDPA PALAEIARHG DATA SEQUENCE VKAVHHPADL SDVAQIEALF ALAEREFGGV DILVNNAGIQ HVAPVEQFPL DATA SEQUENCE ESWDKIIALN LSAVFHGTRL ALPGMRARNW GRIINIASVH GLVGSTGKAA DATA SEQUENCE YVAAKHGVVG LTKVVGLETA TSNVTCNAIC PGWVLTPLVQ KQIDDRXXXX DATA SEQUENCE XDPLQAQHDL LAEKQPSLAF VTPEHLGELV LFLCSEAGSQ VRGAAWNVDG DATA SEQUENCE GWLAQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.651 174.700 -0.081 0.000 1.109 2 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 2 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 3 L N 1.218 122.391 121.223 -0.083 0.000 3.122 3 L HA 0.433 4.774 4.340 0.001 0.000 0.274 3 L C 0.363 177.162 176.870 -0.118 0.000 1.222 3 L CA -0.397 54.374 54.840 -0.115 0.000 1.028 3 L CB 0.616 42.628 42.059 -0.078 0.000 1.386 3 L HN 0.147 nan 8.230 nan 0.000 0.578 4 K N 1.245 121.586 120.400 -0.099 0.000 2.472 4 K HA 0.178 4.499 4.320 0.001 0.000 0.280 4 K C 1.174 177.708 176.600 -0.110 0.000 1.028 4 K CA 1.282 57.518 56.287 -0.086 0.000 1.045 4 K CB 0.340 32.801 32.500 -0.064 0.000 0.902 4 K HN 0.290 nan 8.250 nan 0.000 0.478 5 G N 3.156 111.899 108.800 -0.095 0.000 2.232 5 G HA2 -0.183 3.777 3.960 0.001 0.000 0.226 5 G HA3 -0.183 3.777 3.960 0.001 0.000 0.226 5 G C -0.335 174.498 174.900 -0.111 0.000 0.996 5 G CA -0.210 44.833 45.100 -0.095 0.000 0.626 5 G HN 0.546 nan 8.290 nan 0.000 0.509 6 K N 1.032 121.350 120.400 -0.137 0.000 2.087 6 K HA 0.668 4.989 4.320 0.001 0.000 0.255 6 K C -0.369 176.138 176.600 -0.156 0.000 0.988 6 K CA -0.114 56.094 56.287 -0.131 0.000 0.915 6 K CB 1.311 33.731 32.500 -0.133 0.000 1.043 6 K HN 0.128 nan 8.250 nan 0.000 0.457 7 T N 0.764 115.234 114.554 -0.140 0.000 2.792 7 T HA 0.545 4.895 4.350 0.001 0.000 0.280 7 T C -0.781 173.841 174.700 -0.131 0.000 0.990 7 T CA -0.678 61.274 62.100 -0.247 0.000 0.960 7 T CB 1.440 70.138 68.868 -0.284 0.000 0.939 7 T HN 0.568 nan 8.240 nan 0.000 0.439 8 A N 3.585 126.309 122.820 -0.160 0.000 2.330 8 A HA 0.784 5.105 4.320 0.001 0.000 0.313 8 A C -0.772 176.759 177.584 -0.090 0.000 1.124 8 A CA -0.704 51.288 52.037 -0.075 0.000 0.774 8 A CB 0.796 19.767 19.000 -0.049 0.000 1.198 8 A HN 0.881 nan 8.150 nan 0.000 0.465 9 L N 3.900 125.087 121.223 -0.059 0.000 2.287 9 L HA 0.684 5.025 4.340 0.001 0.000 0.287 9 L C -1.328 175.517 176.870 -0.042 0.000 1.022 9 L CA -0.594 54.196 54.840 -0.084 0.000 0.814 9 L CB 1.349 43.314 42.059 -0.157 0.000 1.217 9 L HN 0.440 nan 8.230 nan 0.000 0.420 10 V N 3.374 123.270 119.914 -0.030 0.000 2.409 10 V HA 0.404 4.524 4.120 0.001 0.000 0.291 10 V C 0.379 176.475 176.094 0.003 0.000 1.020 10 V CA -0.551 61.749 62.300 0.001 0.000 0.848 10 V CB 1.849 33.682 31.823 0.018 0.000 0.990 10 V HN 0.855 nan 8.190 nan 0.000 0.430 11 T N 0.703 115.269 114.554 0.020 0.000 2.899 11 T HA 0.557 4.908 4.350 0.001 0.000 0.284 11 T C 0.972 175.707 174.700 0.059 0.000 1.004 11 T CA 0.269 62.389 62.100 0.034 0.000 1.043 11 T CB 1.388 70.288 68.868 0.053 0.000 1.013 11 T HN 1.942 nan 8.240 nan 0.000 0.518 12 G N 1.260 110.109 108.800 0.082 0.000 2.338 12 G HA2 -0.230 3.730 3.960 0.001 0.000 0.296 12 G HA3 -0.230 3.730 3.960 0.001 0.000 0.296 12 G C 0.430 175.386 174.900 0.094 0.000 1.040 12 G CA 0.319 45.481 45.100 0.105 0.000 1.004 12 G HN 1.683 nan 8.290 nan 0.000 0.509 13 S N -1.740 114.017 115.700 0.096 0.000 2.602 13 S HA 0.249 4.720 4.470 0.001 0.000 0.240 13 S C 1.691 176.356 174.600 0.107 0.000 0.992 13 S CA 0.877 59.130 58.200 0.089 0.000 0.971 13 S CB 0.401 63.643 63.200 0.071 0.000 0.855 13 S HN 1.077 nan 8.310 nan 0.000 0.481 14 T N -0.155 114.478 114.554 0.131 0.000 3.148 14 T HA 0.314 4.665 4.350 0.001 0.000 0.253 14 T C 0.750 175.493 174.700 0.073 0.000 1.134 14 T CA 0.466 62.631 62.100 0.109 0.000 1.051 14 T CB -0.512 68.432 68.868 0.126 0.000 0.959 14 T HN 0.729 nan 8.240 nan 0.000 0.525 15 S N -1.714 114.029 115.700 0.073 0.000 2.656 15 S HA 0.627 5.098 4.470 0.001 0.000 0.265 15 S C 0.510 175.140 174.600 0.051 0.000 1.132 15 S CA -0.266 57.966 58.200 0.053 0.000 0.819 15 S CB 0.952 64.180 63.200 0.047 0.000 1.119 15 S HN 1.345 nan 8.310 nan 0.000 0.476 16 G N 1.204 110.026 108.800 0.036 0.000 2.583 16 G HA2 -0.277 3.684 3.960 0.001 0.000 0.292 16 G HA3 -0.277 3.684 3.960 0.001 0.000 0.292 16 G C 0.786 175.707 174.900 0.036 0.000 1.203 16 G CA 0.421 45.540 45.100 0.031 0.000 0.987 16 G HN 1.382 nan 8.290 nan 0.000 0.554 17 I N 1.606 122.203 120.570 0.045 0.000 2.179 17 I HA -0.070 4.100 4.170 0.001 0.000 0.242 17 I C 3.134 179.282 176.117 0.052 0.000 1.088 17 I CA 1.959 63.289 61.300 0.050 0.000 1.357 17 I CB -0.945 37.091 38.000 0.061 0.000 1.051 17 I HN 0.632 nan 8.210 nan 0.000 0.409 18 G N 1.154 109.987 108.800 0.056 0.000 2.418 18 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 18 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 18 G C 1.670 176.602 174.900 0.053 0.000 1.158 18 G CA 0.520 45.653 45.100 0.055 0.000 0.771 18 G HN 0.231 nan 8.290 nan 0.000 0.545 19 L N 1.593 122.849 121.223 0.056 0.000 2.017 19 L HA 0.133 4.474 4.340 0.001 0.000 0.208 19 L C 2.853 179.753 176.870 0.050 0.000 1.073 19 L CA 2.367 57.240 54.840 0.055 0.000 0.745 19 L CB -1.054 41.036 42.059 0.052 0.000 0.894 19 L HN 0.177 nan 8.230 nan 0.000 0.432 20 G N -0.173 108.653 108.800 0.043 0.000 2.476 20 G HA2 -0.306 3.654 3.960 0.001 0.000 0.218 20 G HA3 -0.306 3.654 3.960 0.001 0.000 0.218 20 G C 1.647 176.572 174.900 0.042 0.000 1.164 20 G CA 1.397 46.520 45.100 0.038 0.000 0.768 20 G HN 0.486 nan 8.290 nan 0.000 0.560 21 I N 1.463 122.060 120.570 0.044 0.000 2.163 21 I HA -0.198 3.972 4.170 0.001 0.000 0.243 21 I C 3.331 179.467 176.117 0.033 0.000 1.085 21 I CA 1.034 62.360 61.300 0.043 0.000 1.347 21 I CB -0.309 37.718 38.000 0.045 0.000 1.044 21 I HN 0.257 nan 8.210 nan 0.000 0.408 22 A N 0.429 123.271 122.820 0.036 0.000 1.873 22 A HA -0.357 3.964 4.320 0.001 0.000 0.218 22 A C 2.265 179.870 177.584 0.035 0.000 1.193 22 A CA 2.405 54.463 52.037 0.034 0.000 0.629 22 A CB -0.944 18.084 19.000 0.048 0.000 0.826 22 A HN 0.497 nan 8.150 nan 0.000 0.447 23 Q N -0.227 119.606 119.800 0.057 0.000 2.152 23 Q HA -0.150 4.191 4.340 0.001 0.000 0.206 23 Q C 1.741 177.715 176.000 -0.044 0.000 0.985 23 Q CA 2.459 58.307 55.803 0.075 0.000 0.863 23 Q CB -0.494 28.314 28.738 0.116 0.000 0.904 23 Q HN 0.378 nan 8.270 nan 0.000 0.422 24 V N -0.152 119.748 119.914 -0.024 0.000 2.379 24 V HA -0.179 3.942 4.120 0.001 0.000 0.245 24 V C 2.063 178.119 176.094 -0.064 0.000 1.044 24 V CA 1.124 63.398 62.300 -0.044 0.000 1.036 24 V CB -0.525 31.306 31.823 0.013 0.000 0.664 24 V HN 0.314 nan 8.190 nan 0.000 0.453 25 L N 0.697 121.900 121.223 -0.034 0.000 2.083 25 L HA -0.077 4.264 4.340 0.001 0.000 0.209 25 L C 2.601 179.430 176.870 -0.069 0.000 1.083 25 L CA 2.168 56.986 54.840 -0.037 0.000 0.752 25 L CB -1.565 40.485 42.059 -0.015 0.000 0.899 25 L HN 0.315 nan 8.230 nan 0.000 0.433 26 A N -1.074 121.699 122.820 -0.078 0.000 1.930 26 A HA -0.190 4.131 4.320 0.001 0.000 0.217 26 A C 2.529 179.986 177.584 -0.211 0.000 1.175 26 A CA 1.207 53.201 52.037 -0.071 0.000 0.627 26 A CB -0.463 18.581 19.000 0.073 0.000 0.815 26 A HN 0.288 nan 8.150 nan 0.000 0.443 27 R N -0.397 119.832 120.500 -0.453 0.000 2.096 27 R HA -0.093 4.248 4.340 0.001 0.000 0.235 27 R C 2.095 178.281 176.300 -0.189 0.000 1.127 27 R CA 1.279 57.077 56.100 -0.504 0.000 0.968 27 R CB -0.302 29.721 30.300 -0.462 0.000 0.861 27 R HN 0.472 nan 8.270 nan 0.000 0.440 28 A N -0.862 121.881 122.820 -0.128 0.000 2.167 28 A HA 0.132 4.453 4.320 0.001 0.000 0.214 28 A C 1.342 178.888 177.584 -0.063 0.000 1.151 28 A CA 1.175 53.169 52.037 -0.070 0.000 0.735 28 A CB 0.082 19.056 19.000 -0.044 0.000 0.802 28 A HN 0.531 nan 8.150 nan 0.000 0.467 29 G N -2.541 106.219 108.800 -0.066 0.000 2.192 29 G HA2 0.186 4.146 3.960 0.001 0.000 0.193 29 G HA3 0.186 4.146 3.960 0.001 0.000 0.193 29 G C 0.354 175.216 174.900 -0.064 0.000 0.999 29 G CA 0.043 45.113 45.100 -0.051 0.000 0.659 29 G HN 1.455 nan 8.290 nan 0.000 0.503 30 A N 0.527 123.302 122.820 -0.074 0.000 2.440 30 A HA 0.575 4.896 4.320 0.001 0.000 0.251 30 A C 0.640 178.149 177.584 -0.125 0.000 1.089 30 A CA -0.078 51.900 52.037 -0.099 0.000 0.779 30 A CB 0.214 19.165 19.000 -0.081 0.000 1.022 30 A HN 0.365 nan 8.150 nan 0.000 0.492 31 N N 0.729 119.302 118.700 -0.212 0.000 2.415 31 N HA 0.304 5.045 4.740 0.001 0.000 0.248 31 N C -0.520 174.760 175.510 -0.382 0.000 1.271 31 N CA 0.273 53.115 53.050 -0.346 0.000 0.913 31 N CB 0.668 38.736 38.487 -0.699 0.000 1.129 31 N HN 0.422 nan 8.380 nan 0.000 0.444 32 I N 1.409 121.796 120.570 -0.305 0.000 2.512 32 I HA 0.197 4.368 4.170 0.001 0.000 0.287 32 I C -0.615 175.486 176.117 -0.028 0.000 1.069 32 I CA -0.620 60.600 61.300 -0.134 0.000 1.056 32 I CB 1.552 39.539 38.000 -0.022 0.000 1.229 32 I HN 0.030 nan 8.210 nan 0.000 0.429 33 V N 6.869 126.770 119.914 -0.021 0.000 2.328 33 V HA 0.435 4.556 4.120 0.001 0.000 0.278 33 V C 0.323 176.420 176.094 0.005 0.000 1.021 33 V CA -0.479 61.854 62.300 0.056 0.000 0.838 33 V CB 1.854 33.689 31.823 0.021 0.000 0.999 33 V HN 0.461 nan 8.190 nan 0.000 0.447 34 L N 4.440 125.689 121.223 0.044 0.000 2.379 34 L HA 0.594 4.935 4.340 0.001 0.000 0.269 34 L C -0.036 176.800 176.870 -0.057 0.000 1.084 34 L CA -0.215 54.662 54.840 0.062 0.000 0.802 34 L CB 1.746 43.919 42.059 0.190 0.000 1.175 34 L HN 0.761 nan 8.230 nan 0.000 0.448 35 N N 0.599 119.272 118.700 -0.046 0.000 2.329 35 N HA 0.808 5.549 4.740 0.001 0.000 0.282 35 N C -0.809 174.712 175.510 0.018 0.000 1.198 35 N CA 0.265 53.222 53.050 -0.155 0.000 0.790 35 N CB 2.375 40.802 38.487 -0.100 0.000 1.579 35 N HN 0.814 nan 8.380 nan 0.000 0.475 36 G N 0.025 108.840 108.800 0.025 0.000 2.353 36 G HA2 0.116 4.076 3.960 0.001 0.000 0.424 36 G HA3 0.116 4.076 3.960 0.001 0.000 0.424 36 G C -1.700 173.339 174.900 0.232 0.000 1.320 36 G CA -0.993 44.228 45.100 0.203 0.000 0.995 36 G HN 0.388 nan 8.290 nan 0.000 0.580 37 F N 0.880 120.917 119.950 0.144 0.000 2.411 37 F HA 0.730 5.258 4.527 0.001 0.000 0.324 37 F C 1.339 177.181 175.800 0.069 0.000 1.086 37 F CA 1.370 59.434 58.000 0.107 0.000 1.028 37 F CB 1.498 40.539 39.000 0.069 0.000 1.284 37 F HN 1.908 nan 8.300 nan 0.000 0.501 38 G N 1.218 110.169 108.800 0.253 0.000 2.587 38 G HA2 -0.173 3.788 3.960 0.001 0.000 0.212 38 G HA3 -0.173 3.788 3.960 0.001 0.000 0.212 38 G C -1.414 173.490 174.900 0.007 0.000 1.327 38 G CA -0.703 44.469 45.100 0.121 0.000 0.898 38 G HN 0.733 nan 8.290 nan 0.000 0.551 39 D N 1.350 121.735 120.400 -0.025 0.000 2.325 39 D HA 0.508 5.149 4.640 0.001 0.000 0.251 39 D C -0.021 176.188 176.300 -0.152 0.000 1.196 39 D CA -1.456 52.492 54.000 -0.086 0.000 0.866 39 D CB 1.275 42.044 40.800 -0.051 0.000 1.101 39 D HN 0.176 nan 8.370 nan 0.000 0.476 40 P HA -0.010 nan 4.420 nan 0.000 0.233 40 P C 0.888 178.083 177.300 -0.174 0.000 1.167 40 P CA 0.236 63.098 63.100 -0.397 0.000 0.770 40 P CB 0.322 31.499 31.700 -0.871 0.000 0.837 41 A N 1.588 124.336 122.820 -0.121 0.000 1.877 41 A HA -0.085 4.236 4.320 0.001 0.000 0.216 41 A C 0.041 177.599 177.584 -0.043 0.000 1.186 41 A CA 1.642 53.637 52.037 -0.069 0.000 0.620 41 A CB -2.051 16.916 19.000 -0.056 0.000 0.822 41 A HN 0.223 nan 8.150 nan 0.000 0.443 42 P HA -0.045 nan 4.420 nan 0.000 0.217 42 P C 1.706 178.999 177.300 -0.012 0.000 1.150 42 P CA 1.705 64.793 63.100 -0.021 0.000 0.832 42 P CB -0.101 31.590 31.700 -0.015 0.000 0.787 43 A N -0.226 122.588 122.820 -0.010 0.000 1.858 43 A HA -0.163 4.158 4.320 0.001 0.000 0.216 43 A C 2.187 179.782 177.584 0.018 0.000 1.190 43 A CA 1.458 53.502 52.037 0.012 0.000 0.617 43 A CB -1.699 17.316 19.000 0.025 0.000 0.827 43 A HN 0.112 nan 8.150 nan 0.000 0.443 44 L N -0.990 120.235 121.223 0.003 0.000 2.265 44 L HA -0.175 4.166 4.340 0.001 0.000 0.215 44 L C 2.825 179.700 176.870 0.008 0.000 1.117 44 L CA 0.892 55.743 54.840 0.018 0.000 0.782 44 L CB -0.288 41.776 42.059 0.009 0.000 0.914 44 L HN 0.477 nan 8.230 nan 0.000 0.441 45 A N -0.837 121.977 122.820 -0.010 0.000 2.044 45 A HA -0.100 4.221 4.320 0.001 0.000 0.213 45 A C 2.106 179.662 177.584 -0.045 0.000 1.169 45 A CA 0.605 52.626 52.037 -0.026 0.000 0.724 45 A CB -0.113 18.870 19.000 -0.028 0.000 0.840 45 A HN 0.286 nan 8.150 nan 0.000 0.463 46 E N -0.317 119.866 120.200 -0.028 0.000 2.338 46 E HA -0.090 4.260 4.350 0.001 0.000 0.197 46 E C 1.372 177.949 176.600 -0.038 0.000 1.007 46 E CA 0.926 57.306 56.400 -0.034 0.000 0.849 46 E CB -0.010 29.698 29.700 0.014 0.000 0.774 46 E HN 0.490 nan 8.360 nan 0.000 0.506 47 I N -0.506 120.069 120.570 0.008 0.000 3.039 47 I HA 0.157 4.328 4.170 0.001 0.000 0.270 47 I C 2.131 178.267 176.117 0.032 0.000 1.150 47 I CA 0.846 62.202 61.300 0.093 0.000 1.448 47 I CB -1.323 36.735 38.000 0.097 0.000 1.197 47 I HN 0.115 nan 8.210 nan 0.000 0.450 48 A N 1.585 124.399 122.820 -0.010 0.000 1.986 48 A HA -0.221 4.100 4.320 0.001 0.000 0.220 48 A C 2.240 179.769 177.584 -0.091 0.000 1.171 48 A CA 1.280 53.303 52.037 -0.024 0.000 0.640 48 A CB -0.532 18.458 19.000 -0.017 0.000 0.811 48 A HN 0.281 nan 8.150 nan 0.000 0.451 49 R N -0.421 119.953 120.500 -0.209 0.000 2.174 49 R HA -0.190 4.150 4.340 0.001 0.000 0.253 49 R C 1.276 177.375 176.300 -0.335 0.000 1.165 49 R CA 1.747 57.645 56.100 -0.337 0.000 0.984 49 R CB -0.872 29.100 30.300 -0.546 0.000 0.873 49 R HN 0.741 nan 8.270 nan 0.000 0.456 50 H N -1.135 117.941 119.070 0.009 0.000 2.551 50 H HA 0.179 4.736 4.556 0.001 0.000 0.271 50 H C 1.137 176.468 175.328 0.005 0.000 0.984 50 H CA 0.665 56.717 56.048 0.006 0.000 1.164 50 H CB 0.435 30.200 29.762 0.005 0.000 1.437 50 H HN 0.430 nan 8.280 nan 0.000 0.550 51 G N 1.537 110.385 108.800 0.080 0.000 2.198 51 G HA2 -0.249 3.712 3.960 0.001 0.000 0.257 51 G HA3 -0.249 3.712 3.960 0.001 0.000 0.257 51 G C 0.430 175.365 174.900 0.057 0.000 1.042 51 G CA 0.534 45.666 45.100 0.054 0.000 0.791 51 G HN 0.495 nan 8.290 nan 0.000 0.502 52 V N -3.643 116.312 119.914 0.068 0.000 3.166 52 V HA 0.937 5.058 4.120 0.001 0.000 0.317 52 V C 0.293 176.431 176.094 0.074 0.000 1.136 52 V CA -1.261 61.072 62.300 0.054 0.000 1.035 52 V CB 1.929 33.771 31.823 0.032 0.000 1.110 52 V HN 0.460 nan 8.190 nan 0.000 0.450 53 K N 1.739 122.202 120.400 0.105 0.000 2.205 53 K HA 0.782 5.102 4.320 0.001 0.000 0.279 53 K C -0.384 176.342 176.600 0.209 0.000 1.027 53 K CA -0.048 56.352 56.287 0.188 0.000 0.932 53 K CB 1.488 34.179 32.500 0.318 0.000 1.032 53 K HN 1.160 nan 8.250 nan 0.000 0.466 54 A N 2.609 125.540 122.820 0.185 0.000 2.343 54 A HA 0.549 4.870 4.320 0.001 0.000 0.316 54 A C -0.377 177.322 177.584 0.193 0.000 1.104 54 A CA -0.819 51.327 52.037 0.182 0.000 0.768 54 A CB 1.239 20.306 19.000 0.111 0.000 1.213 54 A HN 0.657 nan 8.150 nan 0.000 0.456 55 V N 0.466 120.519 119.914 0.232 0.000 2.864 55 V HA 0.681 4.802 4.120 0.001 0.000 0.314 55 V C -0.339 175.853 176.094 0.163 0.000 1.073 55 V CA -0.713 61.678 62.300 0.151 0.000 0.956 55 V CB 1.722 33.586 31.823 0.068 0.000 1.023 55 V HN 1.009 nan 8.190 nan 0.000 0.435 56 H N 3.595 122.688 119.070 0.039 0.000 2.492 56 H HA 0.539 5.096 4.556 0.001 0.000 0.345 56 H C -1.729 173.620 175.328 0.034 0.000 1.136 56 H CA -0.438 55.626 56.048 0.027 0.000 1.202 56 H CB 1.807 31.568 29.762 -0.002 0.000 1.524 56 H HN 1.025 nan 8.280 nan 0.000 0.506 57 H N 6.533 125.217 119.070 -0.643 0.000 2.744 57 H HA 0.218 4.774 4.556 0.001 0.000 0.339 57 H C -2.414 172.510 175.328 -0.674 0.000 1.004 57 H CA -2.146 53.616 56.048 -0.476 0.000 1.257 57 H CB 2.554 32.155 29.762 -0.268 0.000 1.552 57 H HN 0.474 nan 8.280 nan 0.000 0.522 58 P HA 0.060 nan 4.420 nan 0.000 0.253 58 P C 0.209 177.290 177.300 -0.365 0.000 1.281 58 P CA -0.049 62.806 63.100 -0.408 0.000 0.792 58 P CB -0.243 31.247 31.700 -0.350 0.000 1.193 59 A N 1.311 124.139 122.820 0.015 0.000 2.603 59 A HA -0.078 4.243 4.320 0.001 0.000 0.235 59 A C 0.307 177.940 177.584 0.082 0.000 1.035 59 A CA 0.459 52.574 52.037 0.130 0.000 0.755 59 A CB -0.528 18.602 19.000 0.216 0.000 0.954 59 A HN 0.117 nan 8.150 nan 0.000 0.511 60 D N 2.218 122.707 120.400 0.148 0.000 2.380 60 D HA 0.347 4.987 4.640 0.001 0.000 0.230 60 D C 0.693 177.098 176.300 0.174 0.000 1.154 60 D CA -0.218 53.946 54.000 0.273 0.000 0.859 60 D CB 0.292 41.285 40.800 0.322 0.000 1.045 60 D HN 0.382 nan 8.370 nan 0.000 0.495 61 L N 2.774 124.098 121.223 0.169 0.000 2.552 61 L HA -0.023 4.317 4.340 0.001 0.000 0.227 61 L C 2.122 179.060 176.870 0.114 0.000 1.146 61 L CA 0.436 55.352 54.840 0.127 0.000 0.858 61 L CB -0.321 41.814 42.059 0.127 0.000 0.969 61 L HN 0.413 nan 8.230 nan 0.000 0.451 62 S N -1.967 113.800 115.700 0.111 0.000 2.603 62 S HA -0.090 4.381 4.470 0.001 0.000 0.229 62 S C 0.659 175.304 174.600 0.074 0.000 0.972 62 S CA 0.090 58.343 58.200 0.089 0.000 0.935 62 S CB -0.250 62.995 63.200 0.075 0.000 0.769 62 S HN 0.307 nan 8.310 nan 0.000 0.536 63 D N 1.006 121.447 120.400 0.068 0.000 2.441 63 D HA 0.340 4.981 4.640 0.001 0.000 0.231 63 D C 1.120 177.412 176.300 -0.013 0.000 1.073 63 D CA -0.535 53.486 54.000 0.035 0.000 0.850 63 D CB 1.703 42.536 40.800 0.054 0.000 1.062 63 D HN -0.033 nan 8.370 nan 0.000 0.524 64 V N 4.020 123.882 119.914 -0.085 0.000 2.332 64 V HA -0.276 3.845 4.120 0.001 0.000 0.248 64 V C 2.544 178.555 176.094 -0.138 0.000 1.055 64 V CA 2.274 64.440 62.300 -0.223 0.000 1.038 64 V CB -0.833 30.761 31.823 -0.382 0.000 0.651 64 V HN 0.694 nan 8.190 nan 0.000 0.450 65 A N -0.579 122.197 122.820 -0.073 0.000 1.948 65 A HA -0.312 4.009 4.320 0.001 0.000 0.220 65 A C 2.190 179.769 177.584 -0.007 0.000 1.177 65 A CA 2.140 54.156 52.037 -0.035 0.000 0.636 65 A CB -0.478 18.515 19.000 -0.012 0.000 0.815 65 A HN 0.682 nan 8.150 nan 0.000 0.449 66 Q N -0.723 119.085 119.800 0.014 0.000 2.245 66 Q HA 0.018 4.359 4.340 0.001 0.000 0.201 66 Q C 1.978 177.983 176.000 0.008 0.000 0.955 66 Q CA 1.057 56.891 55.803 0.051 0.000 0.870 66 Q CB -0.233 28.560 28.738 0.092 0.000 0.945 66 Q HN 0.778 nan 8.270 nan 0.000 0.461 67 I N 1.036 121.613 120.570 0.011 0.000 2.202 67 I HA -0.245 3.925 4.170 0.001 0.000 0.242 67 I C 1.905 178.095 176.117 0.121 0.000 1.091 67 I CA 1.297 62.640 61.300 0.071 0.000 1.368 67 I CB -0.371 37.664 38.000 0.059 0.000 1.058 67 I HN 0.191 nan 8.210 nan 0.000 0.410 68 E N 1.360 121.572 120.200 0.020 0.000 2.153 68 E HA -0.172 4.179 4.350 0.001 0.000 0.194 68 E C 2.290 178.902 176.600 0.019 0.000 0.988 68 E CA 1.208 57.624 56.400 0.027 0.000 0.811 68 E CB -0.189 29.488 29.700 -0.038 0.000 0.746 68 E HN 0.531 nan 8.360 nan 0.000 0.466 69 A N 1.231 124.030 122.820 -0.035 0.000 2.014 69 A HA -0.099 4.221 4.320 0.001 0.000 0.218 69 A C 2.119 179.521 177.584 -0.302 0.000 1.163 69 A CA 0.585 52.578 52.037 -0.073 0.000 0.652 69 A CB -0.311 18.717 19.000 0.047 0.000 0.808 69 A HN 0.199 nan 8.150 nan 0.000 0.449 70 L N -1.148 119.776 121.223 -0.498 0.000 2.017 70 L HA -0.064 4.276 4.340 0.001 0.000 0.208 70 L C 2.122 178.706 176.870 -0.477 0.000 1.073 70 L CA 1.997 56.400 54.840 -0.728 0.000 0.745 70 L CB -0.958 40.736 42.059 -0.607 0.000 0.894 70 L HN 0.359 nan 8.230 nan 0.000 0.432 71 F N -0.040 119.800 119.950 -0.184 0.000 2.113 71 F HA -0.095 4.433 4.527 0.001 0.000 0.297 71 F C 2.565 178.321 175.800 -0.074 0.000 1.103 71 F CA 1.357 59.296 58.000 -0.101 0.000 1.248 71 F CB -1.304 37.645 39.000 -0.085 0.000 0.999 71 F HN 0.184 nan 8.300 nan 0.000 0.475 72 A N 0.274 123.137 122.820 0.071 0.000 1.940 72 A HA -0.265 4.056 4.320 0.001 0.000 0.221 72 A C 2.140 179.711 177.584 -0.021 0.000 1.190 72 A CA 2.184 54.231 52.037 0.017 0.000 0.647 72 A CB -1.230 17.773 19.000 0.005 0.000 0.821 72 A HN 0.409 nan 8.150 nan 0.000 0.457 73 L N -0.571 120.611 121.223 -0.069 0.000 2.056 73 L HA 0.052 4.393 4.340 0.001 0.000 0.207 73 L C 2.594 179.423 176.870 -0.069 0.000 1.078 73 L CA 2.252 57.054 54.840 -0.064 0.000 0.749 73 L CB -0.988 41.045 42.059 -0.043 0.000 0.901 73 L HN 0.327 nan 8.230 nan 0.000 0.433 74 A N -0.435 122.342 122.820 -0.071 0.000 1.908 74 A HA -0.289 4.032 4.320 0.001 0.000 0.218 74 A C 2.262 179.886 177.584 0.067 0.000 1.181 74 A CA 1.883 53.940 52.037 0.032 0.000 0.627 74 A CB -0.853 18.114 19.000 -0.055 0.000 0.818 74 A HN 0.602 nan 8.150 nan 0.000 0.445 75 E N -0.129 120.096 120.200 0.042 0.000 2.038 75 E HA -0.201 4.150 4.350 0.001 0.000 0.195 75 E C 2.253 178.859 176.600 0.010 0.000 1.000 75 E CA 1.758 58.187 56.400 0.048 0.000 0.803 75 E CB -0.170 29.558 29.700 0.046 0.000 0.750 75 E HN 0.589 nan 8.360 nan 0.000 0.448 76 R N -0.162 120.320 120.500 -0.029 0.000 2.075 76 R HA -0.064 4.276 4.340 0.001 0.000 0.232 76 R C 2.122 178.346 176.300 -0.127 0.000 1.126 76 R CA 1.400 57.464 56.100 -0.061 0.000 0.963 76 R CB -0.117 30.145 30.300 -0.063 0.000 0.858 76 R HN 0.230 nan 8.270 nan 0.000 0.435 77 E N -0.843 119.217 120.200 -0.234 0.000 2.318 77 E HA -0.039 4.312 4.350 0.001 0.000 0.193 77 E C 0.813 177.029 176.600 -0.640 0.000 0.998 77 E CA 0.869 56.967 56.400 -0.504 0.000 0.859 77 E CB 0.310 29.551 29.700 -0.766 0.000 0.812 77 E HN 0.269 nan 8.360 nan 0.000 0.492 78 F N -1.022 118.922 119.950 -0.010 0.000 2.880 78 F HA 0.308 4.835 4.527 0.001 0.000 0.346 78 F C 1.418 177.219 175.800 0.001 0.000 1.054 78 F CA 0.306 58.303 58.000 -0.006 0.000 1.151 78 F CB 0.801 39.794 39.000 -0.012 0.000 1.066 78 F HN 0.046 nan 8.300 nan 0.000 0.566 79 G N 0.629 109.514 108.800 0.142 0.000 2.148 79 G HA2 0.169 4.130 3.960 0.001 0.000 0.254 79 G HA3 0.169 4.130 3.960 0.001 0.000 0.254 79 G C 0.709 175.674 174.900 0.109 0.000 0.981 79 G CA 0.298 45.458 45.100 0.100 0.000 0.670 79 G HN 1.272 nan 8.290 nan 0.000 0.528 80 G N -2.871 106.014 108.800 0.143 0.000 2.384 80 G HA2 0.374 4.334 3.960 0.001 0.000 0.668 80 G HA3 0.374 4.334 3.960 0.001 0.000 0.668 80 G C -0.689 174.286 174.900 0.125 0.000 1.280 80 G CA 0.022 45.200 45.100 0.131 0.000 0.992 80 G HN 1.469 nan 8.290 nan 0.000 0.512 81 V N 1.436 121.423 119.914 0.122 0.000 2.347 81 V HA 0.399 4.520 4.120 0.001 0.000 0.280 81 V C 0.427 176.586 176.094 0.108 0.000 1.021 81 V CA -0.172 62.186 62.300 0.096 0.000 0.847 81 V CB 1.538 33.445 31.823 0.139 0.000 0.990 81 V HN 0.753 nan 8.190 nan 0.000 0.444 82 D N 3.733 124.199 120.400 0.110 0.000 2.183 82 D HA 0.112 4.753 4.640 0.001 0.000 0.205 82 D C 0.450 176.872 176.300 0.205 0.000 0.962 82 D CA 1.345 55.474 54.000 0.214 0.000 0.849 82 D CB 0.763 41.722 40.800 0.265 0.000 0.978 82 D HN 0.432 nan 8.370 nan 0.000 0.488 83 I N 1.481 122.131 120.570 0.133 0.000 2.439 83 I HA 0.165 4.336 4.170 0.001 0.000 0.283 83 I C -1.052 175.093 176.117 0.045 0.000 1.023 83 I CA -0.887 60.464 61.300 0.084 0.000 1.100 83 I CB 2.419 40.482 38.000 0.105 0.000 1.238 83 I HN -0.203 nan 8.210 nan 0.000 0.445 84 L N 8.767 130.010 121.223 0.034 0.000 2.280 84 L HA 0.547 4.887 4.340 0.001 0.000 0.287 84 L C -0.764 176.122 176.870 0.028 0.000 1.023 84 L CA -0.285 54.589 54.840 0.057 0.000 0.819 84 L CB 1.389 43.515 42.059 0.111 0.000 1.212 84 L HN 0.314 nan 8.230 nan 0.000 0.420 85 V N 5.538 125.469 119.914 0.028 0.000 2.318 85 V HA 0.392 4.513 4.120 0.001 0.000 0.271 85 V C -0.094 176.020 176.094 0.033 0.000 1.030 85 V CA -0.664 61.649 62.300 0.021 0.000 0.844 85 V CB 0.686 32.521 31.823 0.019 0.000 1.015 85 V HN 0.713 nan 8.190 nan 0.000 0.460 86 N N 4.298 123.016 118.700 0.029 0.000 2.439 86 N HA 0.144 4.885 4.740 0.001 0.000 0.243 86 N C 0.622 176.146 175.510 0.024 0.000 1.088 86 N CA 0.053 53.124 53.050 0.036 0.000 0.940 86 N CB 1.236 39.739 38.487 0.027 0.000 1.180 86 N HN 0.764 nan 8.380 nan 0.000 0.505 87 N N 1.363 120.085 118.700 0.036 0.000 2.419 87 N HA 0.077 4.818 4.740 0.001 0.000 0.216 87 N C -0.045 175.495 175.510 0.050 0.000 1.118 87 N CA -0.205 52.869 53.050 0.039 0.000 0.850 87 N CB 0.388 38.902 38.487 0.046 0.000 1.292 87 N HN 0.419 nan 8.380 nan 0.000 0.467 88 A N -0.079 122.777 122.820 0.060 0.000 2.498 88 A HA 0.580 4.900 4.320 0.001 0.000 0.239 88 A C 0.433 178.058 177.584 0.068 0.000 1.068 88 A CA 0.513 52.596 52.037 0.077 0.000 0.766 88 A CB -0.208 18.850 19.000 0.096 0.000 1.003 88 A HN 0.379 nan 8.150 nan 0.000 0.497 89 G N 0.340 109.193 108.800 0.087 0.000 2.753 89 G HA2 0.538 4.499 3.960 0.001 0.000 0.297 89 G HA3 0.538 4.499 3.960 0.001 0.000 0.297 89 G C -1.230 173.751 174.900 0.134 0.000 1.430 89 G CA -0.335 44.834 45.100 0.114 0.000 1.040 89 G HN 0.995 nan 8.290 nan 0.000 0.530 90 I N 0.094 120.758 120.570 0.156 0.000 3.002 90 I HA 0.877 5.048 4.170 0.001 0.000 0.310 90 I C -1.058 175.185 176.117 0.208 0.000 1.087 90 I CA -1.070 60.309 61.300 0.131 0.000 1.017 90 I CB 2.564 40.612 38.000 0.080 0.000 1.226 90 I HN 0.594 nan 8.210 nan 0.000 0.443 91 Q N 4.488 124.373 119.800 0.141 0.000 2.391 91 Q HA 0.476 4.817 4.340 0.001 0.000 0.279 91 Q C -1.937 174.157 176.000 0.156 0.000 1.028 91 Q CA -0.608 55.260 55.803 0.109 0.000 0.836 91 Q CB 1.260 29.913 28.738 -0.142 0.000 1.414 91 Q HN 0.713 nan 8.270 nan 0.000 0.397 92 H N 2.061 121.185 119.070 0.089 0.000 3.026 92 H HA 0.571 5.128 4.556 0.001 0.000 0.352 92 H C -1.724 173.637 175.328 0.055 0.000 1.090 92 H CA -0.412 55.654 56.048 0.031 0.000 1.268 92 H CB 1.486 31.236 29.762 -0.021 0.000 1.816 92 H HN 0.486 nan 8.280 nan 0.000 0.518 93 V N 3.531 123.132 119.914 -0.522 0.000 2.409 93 V HA 0.777 4.898 4.120 0.001 0.000 0.291 93 V C -0.214 175.694 176.094 -0.309 0.000 1.020 93 V CA -0.177 61.983 62.300 -0.234 0.000 0.848 93 V CB 0.808 32.539 31.823 -0.152 0.000 0.990 93 V HN 0.877 nan 8.190 nan 0.000 0.430 94 A N 6.665 129.459 122.820 -0.043 0.000 2.594 94 A HA 0.887 5.207 4.320 0.001 0.000 0.296 94 A C -3.209 174.481 177.584 0.177 0.000 1.056 94 A CA -1.219 50.807 52.037 -0.018 0.000 0.693 94 A CB 1.869 20.772 19.000 -0.163 0.000 1.278 94 A HN 0.547 nan 8.150 nan 0.000 0.408 95 P HA 0.153 nan 4.420 nan 0.000 0.270 95 P C 1.188 178.624 177.300 0.228 0.000 1.223 95 P CA -0.024 63.168 63.100 0.152 0.000 0.785 95 P CB 0.814 32.566 31.700 0.087 0.000 0.923 96 V N 1.465 121.494 119.914 0.192 0.000 2.324 96 V HA -0.236 3.885 4.120 0.001 0.000 0.250 96 V C 2.160 178.347 176.094 0.154 0.000 1.060 96 V CA 2.548 64.957 62.300 0.182 0.000 1.042 96 V CB -1.029 30.830 31.823 0.059 0.000 0.650 96 V HN 0.742 nan 8.190 nan 0.000 0.450 97 E N -0.838 119.419 120.200 0.095 0.000 2.427 97 E HA -0.214 4.137 4.350 0.001 0.000 0.196 97 E C 1.704 178.345 176.600 0.069 0.000 1.028 97 E CA 0.890 57.325 56.400 0.058 0.000 0.864 97 E CB -0.001 29.716 29.700 0.029 0.000 0.813 97 E HN 0.667 nan 8.360 nan 0.000 0.514 98 Q N -0.198 119.662 119.800 0.100 0.000 2.219 98 Q HA 0.237 4.577 4.340 0.001 0.000 0.209 98 Q C -0.806 175.254 176.000 0.101 0.000 0.854 98 Q CA -0.381 55.468 55.803 0.077 0.000 0.960 98 Q CB 0.112 28.885 28.738 0.058 0.000 1.116 98 Q HN 0.167 nan 8.270 nan 0.000 0.500 99 F N 2.130 122.122 119.950 0.070 0.000 2.502 99 F HA 0.227 4.755 4.527 0.001 0.000 0.371 99 F C -1.914 173.940 175.800 0.090 0.000 1.083 99 F CA -2.343 55.732 58.000 0.125 0.000 1.174 99 F CB 0.668 39.766 39.000 0.164 0.000 1.096 99 F HN 0.014 nan 8.300 nan 0.000 0.545 100 P HA -0.024 nan 4.420 nan 0.000 0.268 100 P C 0.283 177.673 177.300 0.151 0.000 1.204 100 P CA -0.177 62.912 63.100 -0.018 0.000 0.768 100 P CB 0.762 32.337 31.700 -0.209 0.000 0.842 101 L N 3.021 124.319 121.223 0.125 0.000 2.109 101 L HA -0.146 4.195 4.340 0.001 0.000 0.207 101 L C 2.166 179.154 176.870 0.198 0.000 1.086 101 L CA 1.689 56.634 54.840 0.175 0.000 0.760 101 L CB -1.350 40.761 42.059 0.088 0.000 0.910 101 L HN 0.515 nan 8.230 nan 0.000 0.437 102 E N -1.777 118.486 120.200 0.105 0.000 2.204 102 E HA -0.147 4.204 4.350 0.001 0.000 0.194 102 E C 1.982 178.636 176.600 0.089 0.000 0.989 102 E CA 1.353 57.803 56.400 0.083 0.000 0.824 102 E CB -0.368 29.349 29.700 0.027 0.000 0.756 102 E HN 0.314 nan 8.360 nan 0.000 0.477 103 S N 0.777 116.518 115.700 0.068 0.000 2.368 103 S HA -0.126 4.344 4.470 0.001 0.000 0.224 103 S C 1.292 176.096 174.600 0.340 0.000 1.029 103 S CA 0.928 59.170 58.200 0.069 0.000 0.988 103 S CB -0.522 62.516 63.200 -0.269 0.000 0.838 103 S HN 0.519 nan 8.310 nan 0.000 0.462 104 W N 2.976 124.473 121.300 0.329 0.000 2.332 104 W HA -0.192 4.469 4.660 0.001 0.000 0.321 104 W C 1.283 177.852 176.519 0.084 0.000 1.219 104 W CA 1.800 59.255 57.345 0.184 0.000 1.277 104 W CB -0.706 28.821 29.460 0.111 0.000 1.161 104 W HN 0.255 nan 8.180 nan 0.000 0.476 105 D N 0.597 121.150 120.400 0.255 0.000 2.116 105 D HA -0.238 4.403 4.640 0.001 0.000 0.193 105 D C 1.888 178.185 176.300 -0.006 0.000 0.998 105 D CA 2.295 56.366 54.000 0.117 0.000 0.836 105 D CB -0.463 40.439 40.800 0.171 0.000 0.951 105 D HN 0.091 nan 8.370 nan 0.000 0.449 106 K N 0.734 121.147 120.400 0.021 0.000 2.062 106 K HA 0.032 4.353 4.320 0.001 0.000 0.205 106 K C 2.081 178.667 176.600 -0.022 0.000 1.051 106 K CA 0.650 56.943 56.287 0.010 0.000 0.941 106 K CB -0.483 32.031 32.500 0.024 0.000 0.719 106 K HN 0.129 nan 8.250 nan 0.000 0.440 107 I N 0.605 121.150 120.570 -0.041 0.000 2.226 107 I HA -0.248 3.923 4.170 0.001 0.000 0.245 107 I C 1.807 177.811 176.117 -0.188 0.000 1.100 107 I CA 0.709 61.967 61.300 -0.071 0.000 1.374 107 I CB -0.227 37.768 38.000 -0.008 0.000 1.057 107 I HN 0.144 nan 8.210 nan 0.000 0.413 108 I N 0.912 121.291 120.570 -0.320 0.000 2.252 108 I HA -0.217 3.953 4.170 0.001 0.000 0.245 108 I C 2.863 178.891 176.117 -0.149 0.000 1.102 108 I CA 1.497 62.596 61.300 -0.335 0.000 1.385 108 I CB -1.500 36.210 38.000 -0.483 0.000 1.064 108 I HN 0.158 nan 8.210 nan 0.000 0.414 109 A N 0.904 123.677 122.820 -0.079 0.000 1.851 109 A HA -0.240 4.081 4.320 0.001 0.000 0.216 109 A C 2.329 179.928 177.584 0.024 0.000 1.195 109 A CA 1.888 53.929 52.037 0.007 0.000 0.622 109 A CB -1.041 17.979 19.000 0.033 0.000 0.831 109 A HN 0.363 nan 8.150 nan 0.000 0.444 110 L N 0.349 121.579 121.223 0.011 0.000 2.044 110 L HA -0.059 4.282 4.340 0.001 0.000 0.205 110 L C 1.745 178.617 176.870 0.004 0.000 1.075 110 L CA 2.270 57.129 54.840 0.031 0.000 0.747 110 L CB -0.742 41.341 42.059 0.041 0.000 0.903 110 L HN 0.491 nan 8.230 nan 0.000 0.435 111 N N -1.407 117.265 118.700 -0.047 0.000 2.422 111 N HA -0.040 4.701 4.740 0.001 0.000 0.181 111 N C 1.165 176.608 175.510 -0.112 0.000 1.080 111 N CA 0.679 53.672 53.050 -0.094 0.000 0.893 111 N CB 0.581 38.960 38.487 -0.180 0.000 0.973 111 N HN 0.261 nan 8.380 nan 0.000 0.456 112 L N -0.412 120.753 121.223 -0.096 0.000 2.738 112 L HA 0.276 4.616 4.340 0.001 0.000 0.175 112 L C 1.883 178.733 176.870 -0.033 0.000 1.125 112 L CA 1.079 55.866 54.840 -0.087 0.000 0.857 112 L CB -0.514 41.465 42.059 -0.132 0.000 1.300 112 L HN -0.229 nan 8.230 nan 0.000 0.499 113 S N 0.730 116.422 115.700 -0.013 0.000 2.383 113 S HA -0.141 4.330 4.470 0.001 0.000 0.229 113 S C 2.021 176.670 174.600 0.082 0.000 1.030 113 S CA 1.267 59.490 58.200 0.039 0.000 1.002 113 S CB -0.638 62.618 63.200 0.094 0.000 0.829 113 S HN 0.601 nan 8.310 nan 0.000 0.467 114 A N 1.006 123.895 122.820 0.114 0.000 1.978 114 A HA -0.065 4.256 4.320 0.001 0.000 0.220 114 A C 2.276 179.903 177.584 0.071 0.000 1.170 114 A CA 1.453 53.574 52.037 0.140 0.000 0.636 114 A CB -0.748 18.321 19.000 0.115 0.000 0.810 114 A HN 0.372 nan 8.150 nan 0.000 0.448 115 V N -1.185 118.748 119.914 0.033 0.000 2.379 115 V HA -0.183 3.937 4.120 0.001 0.000 0.245 115 V C 2.222 178.313 176.094 -0.004 0.000 1.044 115 V CA 1.806 64.112 62.300 0.011 0.000 1.036 115 V CB -0.970 30.850 31.823 -0.005 0.000 0.664 115 V HN 0.654 nan 8.190 nan 0.000 0.453 116 F N 1.177 121.019 119.950 -0.179 0.000 2.095 116 F HA -0.223 4.304 4.527 0.001 0.000 0.298 116 F C 2.526 178.170 175.800 -0.260 0.000 1.104 116 F CA 2.007 59.851 58.000 -0.260 0.000 1.232 116 F CB -0.714 38.054 39.000 -0.386 0.000 0.987 116 F HN 0.263 nan 8.300 nan 0.000 0.475 117 H N -0.276 118.566 119.070 -0.380 0.000 2.326 117 H HA 0.031 4.588 4.556 0.001 0.000 0.301 117 H C 2.579 177.588 175.328 -0.532 0.000 1.081 117 H CA 1.255 56.969 56.048 -0.557 0.000 1.334 117 H CB -1.237 28.353 29.762 -0.287 0.000 1.385 117 H HN 0.411 nan 8.280 nan 0.000 0.504 118 G N 0.044 108.700 108.800 -0.240 0.000 2.469 118 G HA2 -0.286 3.675 3.960 0.001 0.000 0.220 118 G HA3 -0.286 3.675 3.960 0.001 0.000 0.220 118 G C 1.820 176.466 174.900 -0.424 0.000 1.136 118 G CA 1.623 46.498 45.100 -0.374 0.000 0.759 118 G HN 0.360 nan 8.290 nan 0.000 0.562 119 T N 0.952 115.341 114.554 -0.276 0.000 2.701 119 T HA -0.104 4.247 4.350 0.001 0.000 0.263 119 T C 2.453 176.991 174.700 -0.270 0.000 1.040 119 T CA 1.503 63.478 62.100 -0.209 0.000 1.147 119 T CB -0.177 68.625 68.868 -0.109 0.000 0.865 119 T HN 0.616 nan 8.240 nan 0.000 0.426 120 R N 1.087 121.363 120.500 -0.374 0.000 2.148 120 R HA 0.097 4.438 4.340 0.001 0.000 0.227 120 R C 2.160 178.268 176.300 -0.321 0.000 1.103 120 R CA 1.121 57.023 56.100 -0.330 0.000 0.983 120 R CB -0.672 29.342 30.300 -0.477 0.000 0.874 120 R HN 0.327 nan 8.270 nan 0.000 0.451 121 L N 0.539 121.479 121.223 -0.472 0.000 2.162 121 L HA 0.108 4.448 4.340 0.001 0.000 0.205 121 L C 2.754 179.409 176.870 -0.359 0.000 1.086 121 L CA 1.000 55.536 54.840 -0.506 0.000 0.778 121 L CB -0.332 41.158 42.059 -0.948 0.000 0.928 121 L HN 0.331 nan 8.230 nan 0.000 0.446 122 A N -0.239 122.373 122.820 -0.346 0.000 1.930 122 A HA -0.129 4.191 4.320 0.001 0.000 0.215 122 A C 2.134 179.691 177.584 -0.044 0.000 1.176 122 A CA 0.923 52.922 52.037 -0.063 0.000 0.632 122 A CB -0.504 18.522 19.000 0.044 0.000 0.819 122 A HN 0.270 nan 8.150 nan 0.000 0.445 123 L N 0.610 121.779 121.223 -0.090 0.000 2.046 123 L HA -0.021 4.319 4.340 0.001 0.000 0.208 123 L C -0.839 176.003 176.870 -0.047 0.000 1.077 123 L CA 2.138 56.937 54.840 -0.068 0.000 0.747 123 L CB -1.299 40.711 42.059 -0.081 0.000 0.896 123 L HN 0.141 nan 8.230 nan 0.000 0.432 124 P HA -0.128 nan 4.420 nan 0.000 0.215 124 P C 1.646 178.942 177.300 -0.007 0.000 1.157 124 P CA 1.910 64.993 63.100 -0.028 0.000 0.874 124 P CB -0.427 31.253 31.700 -0.033 0.000 0.790 125 G N -1.141 107.662 108.800 0.006 0.000 2.422 125 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 125 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 125 G C 1.460 176.383 174.900 0.039 0.000 1.140 125 G CA 0.747 45.866 45.100 0.031 0.000 0.775 125 G HN 0.213 nan 8.290 nan 0.000 0.545 126 M N -0.248 119.366 119.600 0.025 0.000 2.156 126 M HA 0.053 4.533 4.480 0.001 0.000 0.264 126 M C 2.776 179.088 176.300 0.021 0.000 1.067 126 M CA 0.972 56.289 55.300 0.029 0.000 1.131 126 M CB -0.203 32.386 32.600 -0.018 0.000 1.368 126 M HN 0.107 nan 8.290 nan 0.000 0.416 127 R N 0.475 120.974 120.500 -0.003 0.000 2.082 127 R HA -0.135 4.205 4.340 0.001 0.000 0.234 127 R C 2.394 178.703 176.300 0.015 0.000 1.136 127 R CA 1.740 57.837 56.100 -0.004 0.000 0.935 127 R CB -0.884 29.406 30.300 -0.016 0.000 0.842 127 R HN 0.383 nan 8.270 nan 0.000 0.430 128 A N 1.346 124.177 122.820 0.017 0.000 1.940 128 A HA -0.235 4.086 4.320 0.001 0.000 0.221 128 A C 2.035 179.641 177.584 0.038 0.000 1.190 128 A CA 1.765 53.816 52.037 0.024 0.000 0.647 128 A CB -0.469 18.544 19.000 0.022 0.000 0.821 128 A HN 0.290 nan 8.150 nan 0.000 0.457 129 R N -1.935 118.598 120.500 0.056 0.000 2.310 129 R HA 0.051 4.391 4.340 0.001 0.000 0.202 129 R C 0.539 176.901 176.300 0.104 0.000 0.933 129 R CA 0.447 56.593 56.100 0.075 0.000 1.054 129 R CB -0.033 30.322 30.300 0.092 0.000 0.985 129 R HN 0.621 nan 8.270 nan 0.000 0.489 130 N N -0.648 118.106 118.700 0.090 0.000 2.741 130 N HA -0.225 4.515 4.740 0.001 0.000 0.250 130 N C -1.725 173.902 175.510 0.196 0.000 1.115 130 N CA 1.053 54.162 53.050 0.099 0.000 0.724 130 N CB -0.818 37.717 38.487 0.080 0.000 1.090 130 N HN 0.450 nan 8.380 nan 0.000 0.558 131 W N -0.988 120.299 121.300 -0.021 0.000 3.953 131 W HA 0.571 5.232 4.660 0.001 0.000 0.286 131 W C -0.502 176.000 176.519 -0.028 0.000 1.256 131 W CA 0.202 57.531 57.345 -0.028 0.000 1.244 131 W CB 0.745 30.187 29.460 -0.029 0.000 1.262 131 W HN 0.408 nan 8.180 nan 0.000 0.522 132 G N 3.780 112.225 108.800 -0.591 0.000 2.547 132 G HA2 0.686 4.647 3.960 0.001 0.000 0.291 132 G HA3 0.686 4.647 3.960 0.001 0.000 0.291 132 G C -2.143 172.258 174.900 -0.831 0.000 1.471 132 G CA -1.169 43.617 45.100 -0.525 0.000 0.798 132 G HN 0.261 nan 8.290 nan 0.000 0.504 133 R N 0.156 120.336 120.500 -0.534 0.000 2.574 133 R HA 0.523 4.864 4.340 0.001 0.000 0.288 133 R C -1.126 175.058 176.300 -0.192 0.000 1.004 133 R CA -0.699 55.165 56.100 -0.393 0.000 0.895 133 R CB 2.039 32.133 30.300 -0.343 0.000 1.191 133 R HN 0.511 nan 8.270 nan 0.000 0.444 134 I N 4.501 124.970 120.570 -0.168 0.000 2.410 134 I HA 0.421 4.592 4.170 0.001 0.000 0.286 134 I C -0.538 175.516 176.117 -0.105 0.000 1.009 134 I CA -0.899 60.340 61.300 -0.102 0.000 1.111 134 I CB 1.631 39.577 38.000 -0.091 0.000 1.262 134 I HN 0.385 nan 8.210 nan 0.000 0.443 135 I N 5.876 126.403 120.570 -0.072 0.000 2.439 135 I HA 0.268 4.439 4.170 0.001 0.000 0.283 135 I C -0.373 175.717 176.117 -0.044 0.000 1.023 135 I CA -0.138 61.119 61.300 -0.071 0.000 1.100 135 I CB 1.284 39.250 38.000 -0.056 0.000 1.238 135 I HN 0.456 nan 8.210 nan 0.000 0.445 136 N N 6.709 125.376 118.700 -0.055 0.000 2.422 136 N HA 0.423 5.164 4.740 0.001 0.000 0.266 136 N C -0.767 174.720 175.510 -0.038 0.000 1.007 136 N CA -0.698 52.327 53.050 -0.042 0.000 0.941 136 N CB 1.394 39.848 38.487 -0.055 0.000 1.115 136 N HN 0.362 nan 8.380 nan 0.000 0.492 137 I N 2.772 123.329 120.570 -0.021 0.000 2.278 137 I HA 0.160 4.331 4.170 0.001 0.000 0.296 137 I C 1.021 177.116 176.117 -0.037 0.000 1.121 137 I CA 0.060 61.353 61.300 -0.012 0.000 1.267 137 I CB -0.491 37.518 38.000 0.016 0.000 1.447 137 I HN 0.624 nan 8.210 nan 0.000 0.509 138 A N 5.186 127.970 122.820 -0.060 0.000 3.988 138 A HA 0.682 5.003 4.320 0.001 0.000 0.172 138 A C 0.587 178.116 177.584 -0.092 0.000 1.739 138 A CA 0.161 52.134 52.037 -0.106 0.000 1.323 138 A CB 0.385 19.312 19.000 -0.121 0.000 1.178 138 A HN 0.602 nan 8.150 nan 0.000 0.402 139 S N -3.706 111.926 115.700 -0.114 0.000 2.683 139 S HA 0.249 4.720 4.470 0.001 0.000 0.278 139 S C 0.403 174.862 174.600 -0.234 0.000 1.059 139 S CA 0.067 58.193 58.200 -0.123 0.000 0.847 139 S CB 0.473 63.673 63.200 0.001 0.000 1.078 139 S HN 1.699 nan 8.310 nan 0.000 0.456 140 V N 1.296 120.948 119.914 -0.438 0.000 2.828 140 V HA -0.025 4.096 4.120 0.001 0.000 0.260 140 V C 1.630 177.427 176.094 -0.496 0.000 1.101 140 V CA 1.819 63.758 62.300 -0.603 0.000 1.123 140 V CB -1.181 29.863 31.823 -1.299 0.000 0.704 140 V HN 0.864 nan 8.190 nan 0.000 0.493 141 H N 1.020 119.942 119.070 -0.246 0.000 2.539 141 H HA 0.296 4.852 4.556 0.002 0.000 0.267 141 H C 2.152 177.451 175.328 -0.047 0.000 0.982 141 H CA 0.648 56.671 56.048 -0.042 0.000 1.146 141 H CB 0.205 30.051 29.762 0.141 0.000 1.382 141 H HN 0.587 nan 8.280 nan 0.000 0.577 142 G N -0.348 108.363 108.800 -0.149 0.000 2.712 142 G HA2 0.032 3.993 3.960 0.001 0.000 0.212 142 G HA3 0.032 3.993 3.960 0.001 0.000 0.212 142 G C 1.365 175.760 174.900 -0.841 0.000 1.142 142 G CA 0.055 44.912 45.100 -0.406 0.000 0.789 142 G HN 0.311 nan 8.290 nan 0.000 0.535 143 L N -0.623 120.314 121.223 -0.476 0.000 2.854 143 L HA 0.283 4.624 4.340 0.001 0.000 0.249 143 L C 0.287 177.181 176.870 0.040 0.000 1.091 143 L CA -0.013 54.660 54.840 -0.280 0.000 0.935 143 L CB 0.949 42.916 42.059 -0.153 0.000 1.367 143 L HN 0.106 nan 8.230 nan 0.000 0.524 144 V N -3.476 116.535 119.914 0.162 0.000 3.160 144 V HA 0.933 5.053 4.120 0.001 0.000 0.310 144 V C -0.133 176.206 176.094 0.409 0.000 1.181 144 V CA -0.548 61.924 62.300 0.286 0.000 1.047 144 V CB 1.250 33.213 31.823 0.234 0.000 1.068 144 V HN -0.010 nan 8.190 nan 0.000 0.441 145 G N -0.002 108.987 108.800 0.315 0.000 2.491 145 G HA2 0.690 4.651 3.960 0.001 0.000 0.327 145 G HA3 0.690 4.651 3.960 0.001 0.000 0.327 145 G C -0.733 174.367 174.900 0.333 0.000 1.189 145 G CA -0.584 44.677 45.100 0.269 0.000 0.956 145 G HN 0.984 nan 8.290 nan 0.000 0.491 146 S N -1.119 114.703 115.700 0.203 0.000 2.569 146 S HA 0.632 5.103 4.470 0.001 0.000 0.280 146 S C 0.223 174.879 174.600 0.094 0.000 1.111 146 S CA -0.566 57.760 58.200 0.211 0.000 0.887 146 S CB 1.667 65.034 63.200 0.279 0.000 1.095 146 S HN 1.090 nan 8.310 nan 0.000 0.476 147 T N -0.305 114.308 114.554 0.099 0.000 2.939 147 T HA 0.408 4.759 4.350 0.001 0.000 0.319 147 T C 1.407 176.148 174.700 0.068 0.000 1.082 147 T CA 0.500 62.646 62.100 0.077 0.000 1.133 147 T CB 0.001 68.913 68.868 0.073 0.000 1.019 147 T HN 1.630 nan 8.240 nan 0.000 0.548 148 G N 2.217 111.071 108.800 0.091 0.000 2.212 148 G HA2 -0.290 3.670 3.960 0.001 0.000 0.266 148 G HA3 -0.290 3.670 3.960 0.001 0.000 0.266 148 G C 0.385 175.402 174.900 0.195 0.000 0.978 148 G CA 0.474 45.649 45.100 0.125 0.000 0.632 148 G HN 0.838 nan 8.290 nan 0.000 0.537 149 K N 0.314 120.783 120.400 0.115 0.000 2.861 149 K HA 0.640 4.961 4.320 0.001 0.000 0.210 149 K C 2.081 178.704 176.600 0.038 0.000 1.112 149 K CA 0.301 56.638 56.287 0.083 0.000 1.076 149 K CB 0.482 32.912 32.500 -0.117 0.000 0.853 149 K HN 0.363 nan 8.250 nan 0.000 0.463 150 A N 1.474 124.290 122.820 -0.007 0.000 1.881 150 A HA -0.302 4.018 4.320 0.001 0.000 0.219 150 A C 2.310 179.829 177.584 -0.109 0.000 1.215 150 A CA 2.578 54.569 52.037 -0.076 0.000 0.648 150 A CB -0.680 18.223 19.000 -0.162 0.000 0.832 150 A HN 0.446 nan 8.150 nan 0.000 0.455 151 A N -2.328 120.241 122.820 -0.418 0.000 1.873 151 A HA -0.070 4.251 4.320 0.001 0.000 0.215 151 A C 2.205 179.612 177.584 -0.295 0.000 1.186 151 A CA 1.705 53.397 52.037 -0.575 0.000 0.616 151 A CB -0.819 17.837 19.000 -0.573 0.000 0.823 151 A HN 0.746 nan 8.150 nan 0.000 0.442 152 Y N 0.387 120.577 120.300 -0.183 0.000 2.163 152 Y HA -0.177 4.373 4.550 0.001 0.000 0.288 152 Y C 2.444 178.285 175.900 -0.099 0.000 1.136 152 Y CA 1.997 60.026 58.100 -0.118 0.000 1.147 152 Y CB -0.188 38.227 38.460 -0.075 0.000 0.987 152 Y HN 0.079 nan 8.280 nan 0.000 0.509 153 V N 0.357 120.310 119.914 0.065 0.000 2.287 153 V HA -0.381 3.740 4.120 0.001 0.000 0.248 153 V C 2.641 178.745 176.094 0.016 0.000 1.053 153 V CA 1.893 64.236 62.300 0.070 0.000 1.027 153 V CB -1.604 30.246 31.823 0.046 0.000 0.646 153 V HN 0.578 nan 8.190 nan 0.000 0.447 154 A N -0.013 122.755 122.820 -0.087 0.000 1.892 154 A HA -0.205 4.116 4.320 0.001 0.000 0.218 154 A C 2.434 179.941 177.584 -0.128 0.000 1.188 154 A CA 2.534 54.511 52.037 -0.099 0.000 0.631 154 A CB -0.934 18.013 19.000 -0.088 0.000 0.822 154 A HN 0.606 nan 8.150 nan 0.000 0.447 155 A N -0.669 122.003 122.820 -0.248 0.000 1.877 155 A HA -0.140 4.181 4.320 0.001 0.000 0.216 155 A C 2.100 179.565 177.584 -0.199 0.000 1.186 155 A CA 1.876 53.762 52.037 -0.251 0.000 0.620 155 A CB -0.365 18.444 19.000 -0.319 0.000 0.822 155 A HN 0.345 nan 8.150 nan 0.000 0.443 156 K N -0.609 119.644 120.400 -0.245 0.000 2.097 156 K HA -0.116 4.205 4.320 0.001 0.000 0.205 156 K C 1.803 178.328 176.600 -0.124 0.000 1.050 156 K CA 1.673 57.822 56.287 -0.229 0.000 0.938 156 K CB -0.745 31.566 32.500 -0.315 0.000 0.718 156 K HN 0.691 nan 8.250 nan 0.000 0.442 157 H N 0.007 119.005 119.070 -0.119 0.000 2.289 157 H HA -0.108 4.449 4.556 0.001 0.000 0.296 157 H C 2.129 177.409 175.328 -0.080 0.000 1.091 157 H CA 2.024 58.027 56.048 -0.075 0.000 1.274 157 H CB -0.684 29.050 29.762 -0.045 0.000 1.364 157 H HN 0.387 nan 8.280 nan 0.000 0.490 158 G N -0.079 108.735 108.800 0.024 0.000 2.469 158 G HA2 -0.265 3.695 3.960 0.001 0.000 0.219 158 G HA3 -0.265 3.695 3.960 0.001 0.000 0.219 158 G C 1.896 176.758 174.900 -0.063 0.000 1.150 158 G CA 1.433 46.512 45.100 -0.035 0.000 0.763 158 G HN 0.327 nan 8.290 nan 0.000 0.561 159 V N 0.422 120.284 119.914 -0.086 0.000 2.287 159 V HA -0.188 3.932 4.120 0.001 0.000 0.248 159 V C 3.033 179.075 176.094 -0.086 0.000 1.053 159 V CA 1.609 63.855 62.300 -0.090 0.000 1.027 159 V CB -0.479 31.279 31.823 -0.107 0.000 0.646 159 V HN 0.257 nan 8.190 nan 0.000 0.447 160 V N 0.742 120.594 119.914 -0.103 0.000 2.490 160 V HA -0.155 3.966 4.120 0.001 0.000 0.250 160 V C 2.514 178.564 176.094 -0.073 0.000 1.061 160 V CA 2.076 64.315 62.300 -0.102 0.000 1.064 160 V CB -1.155 30.579 31.823 -0.148 0.000 0.670 160 V HN 0.623 nan 8.190 nan 0.000 0.461 161 G N -0.298 108.468 108.800 -0.058 0.000 2.394 161 G HA2 -0.200 3.760 3.960 0.001 0.000 0.214 161 G HA3 -0.200 3.760 3.960 0.001 0.000 0.214 161 G C 1.551 176.422 174.900 -0.048 0.000 1.176 161 G CA 0.851 45.926 45.100 -0.041 0.000 0.786 161 G HN 0.445 nan 8.290 nan 0.000 0.533 162 L N 1.174 122.364 121.223 -0.054 0.000 2.081 162 L HA -0.055 4.286 4.340 0.001 0.000 0.212 162 L C 2.753 179.594 176.870 -0.049 0.000 1.080 162 L CA 2.585 57.393 54.840 -0.052 0.000 0.754 162 L CB -0.871 41.159 42.059 -0.049 0.000 0.893 162 L HN 0.173 nan 8.230 nan 0.000 0.433 163 T N -0.606 113.913 114.554 -0.058 0.000 2.821 163 T HA -0.151 4.200 4.350 0.001 0.000 0.267 163 T C 1.832 176.493 174.700 -0.066 0.000 1.046 163 T CA 1.579 63.639 62.100 -0.067 0.000 1.139 163 T CB -0.096 68.723 68.868 -0.081 0.000 0.871 163 T HN 0.367 nan 8.240 nan 0.000 0.454 164 K N 0.695 121.061 120.400 -0.056 0.000 2.009 164 K HA -0.079 4.241 4.320 0.001 0.000 0.210 164 K C 2.312 178.886 176.600 -0.044 0.000 1.049 164 K CA 1.167 57.425 56.287 -0.047 0.000 0.929 164 K CB -0.675 31.804 32.500 -0.035 0.000 0.714 164 K HN 0.101 nan 8.250 nan 0.000 0.440 165 V N 1.216 121.105 119.914 -0.042 0.000 2.282 165 V HA -0.264 3.857 4.120 0.001 0.000 0.249 165 V C 2.275 178.346 176.094 -0.039 0.000 1.057 165 V CA 1.840 64.118 62.300 -0.038 0.000 1.032 165 V CB -0.472 31.328 31.823 -0.039 0.000 0.645 165 V HN 0.130 nan 8.190 nan 0.000 0.447 166 V N 0.609 120.497 119.914 -0.043 0.000 2.488 166 V HA -0.055 4.066 4.120 0.001 0.000 0.246 166 V C 2.632 178.689 176.094 -0.063 0.000 1.046 166 V CA 1.803 64.075 62.300 -0.047 0.000 1.053 166 V CB -1.364 30.431 31.823 -0.046 0.000 0.679 166 V HN 0.588 nan 8.190 nan 0.000 0.458 167 G N 0.326 109.084 108.800 -0.071 0.000 2.422 167 G HA2 -0.192 3.769 3.960 0.001 0.000 0.218 167 G HA3 -0.192 3.769 3.960 0.001 0.000 0.218 167 G C 1.577 176.439 174.900 -0.064 0.000 1.146 167 G CA 0.940 45.991 45.100 -0.081 0.000 0.769 167 G HN 0.478 nan 8.290 nan 0.000 0.547 168 L N 0.026 121.220 121.223 -0.050 0.000 2.056 168 L HA 0.003 4.344 4.340 0.001 0.000 0.207 168 L C 2.761 179.608 176.870 -0.038 0.000 1.078 168 L CA 1.155 55.972 54.840 -0.039 0.000 0.749 168 L CB -0.415 41.626 42.059 -0.030 0.000 0.901 168 L HN 0.236 nan 8.230 nan 0.000 0.433 169 E N -0.371 119.805 120.200 -0.039 0.000 2.268 169 E HA -0.139 4.211 4.350 0.001 0.000 0.195 169 E C 1.625 178.201 176.600 -0.041 0.000 0.995 169 E CA 1.510 57.889 56.400 -0.034 0.000 0.836 169 E CB -0.039 29.644 29.700 -0.029 0.000 0.763 169 E HN 0.569 nan 8.360 nan 0.000 0.491 170 T N -2.522 112.000 114.554 -0.053 0.000 3.122 170 T HA 0.397 4.748 4.350 0.001 0.000 0.250 170 T C 1.644 176.305 174.700 -0.065 0.000 1.067 170 T CA 0.243 62.304 62.100 -0.065 0.000 0.966 170 T CB 0.634 69.449 68.868 -0.088 0.000 1.002 170 T HN 0.084 nan 8.240 nan 0.000 0.542 171 A N 2.362 125.150 122.820 -0.053 0.000 2.015 171 A HA 0.038 4.359 4.320 0.001 0.000 0.219 171 A C 2.380 179.938 177.584 -0.044 0.000 1.163 171 A CA 1.471 53.477 52.037 -0.051 0.000 0.646 171 A CB -1.008 17.968 19.000 -0.040 0.000 0.806 171 A HN 0.648 nan 8.150 nan 0.000 0.448 172 T N -1.501 113.031 114.554 -0.036 0.000 3.278 172 T HA 0.340 4.691 4.350 0.001 0.000 0.251 172 T C 0.516 175.198 174.700 -0.031 0.000 1.039 172 T CA 0.418 62.501 62.100 -0.029 0.000 0.935 172 T CB -0.750 68.106 68.868 -0.020 0.000 1.034 172 T HN 0.526 nan 8.240 nan 0.000 0.575 173 S N 0.316 115.988 115.700 -0.046 0.000 2.751 173 S HA 0.514 4.985 4.470 0.001 0.000 0.310 173 S C 0.343 174.898 174.600 -0.073 0.000 1.128 173 S CA -1.041 57.130 58.200 -0.049 0.000 0.931 173 S CB 1.141 64.307 63.200 -0.057 0.000 1.177 173 S HN 0.077 nan 8.310 nan 0.000 0.530 174 N N 0.125 118.780 118.700 -0.075 0.000 2.383 174 N HA 0.158 4.898 4.740 0.001 0.000 0.192 174 N C -0.360 174.966 175.510 -0.307 0.000 1.141 174 N CA 0.162 53.134 53.050 -0.129 0.000 0.851 174 N CB -0.057 38.425 38.487 -0.009 0.000 0.976 174 N HN 0.413 nan 8.380 nan 0.000 0.465 175 V N 1.316 121.086 119.914 -0.241 0.000 2.432 175 V HA 0.274 4.395 4.120 0.001 0.000 0.275 175 V C 0.768 176.709 176.094 -0.254 0.000 1.043 175 V CA -0.612 61.514 62.300 -0.290 0.000 0.925 175 V CB 1.064 32.773 31.823 -0.191 0.000 0.985 175 V HN 0.194 nan 8.190 nan 0.000 0.466 176 T N 1.621 115.987 114.554 -0.312 0.000 2.912 176 T HA 0.631 4.981 4.350 0.001 0.000 0.288 176 T C -0.661 173.905 174.700 -0.223 0.000 1.030 176 T CA -0.746 61.206 62.100 -0.246 0.000 1.020 176 T CB 1.681 70.390 68.868 -0.264 0.000 1.056 176 T HN 0.845 nan 8.240 nan 0.000 0.480 177 C N 3.927 123.118 119.300 -0.182 0.000 2.481 177 C HA 0.817 5.278 4.460 0.001 0.000 0.324 177 C C -1.196 173.691 174.990 -0.170 0.000 1.170 177 C CA -0.407 58.514 59.018 -0.160 0.000 1.361 177 C CB -0.021 27.646 27.740 -0.122 0.000 1.977 177 C HN 1.013 nan 8.230 nan 0.000 0.459 178 N N 2.387 120.976 118.700 -0.185 0.000 2.774 178 N HA 0.796 5.537 4.740 0.001 0.000 0.264 178 N C -1.235 174.173 175.510 -0.170 0.000 1.415 178 N CA -0.362 52.555 53.050 -0.221 0.000 0.815 178 N CB 2.192 40.465 38.487 -0.357 0.000 1.514 178 N HN 0.944 nan 8.380 nan 0.000 0.523 179 A N 0.536 123.258 122.820 -0.163 0.000 2.374 179 A HA 0.769 5.090 4.320 0.001 0.000 0.317 179 A C -0.705 176.836 177.584 -0.071 0.000 1.094 179 A CA -0.541 51.435 52.037 -0.102 0.000 0.765 179 A CB 0.761 19.710 19.000 -0.085 0.000 1.268 179 A HN 0.564 nan 8.150 nan 0.000 0.438 180 I N 0.722 121.275 120.570 -0.029 0.000 2.377 180 I HA 0.310 4.481 4.170 0.001 0.000 0.293 180 I C -0.768 175.356 176.117 0.012 0.000 0.987 180 I CA -0.381 60.938 61.300 0.031 0.000 1.185 180 I CB 1.810 39.842 38.000 0.054 0.000 1.341 180 I HN 0.563 nan 8.210 nan 0.000 0.455 181 C N 7.407 126.720 119.300 0.022 0.000 2.492 181 C HA 0.363 4.824 4.460 0.001 0.000 0.284 181 C C -2.292 172.674 174.990 -0.040 0.000 1.082 181 C CA -1.570 57.423 59.018 -0.041 0.000 1.555 181 C CB -0.295 27.401 27.740 -0.073 0.000 1.798 181 C HN 0.425 nan 8.230 nan 0.000 0.413 182 P HA 0.268 nan 4.420 nan 0.000 0.275 182 P C 0.514 177.774 177.300 -0.067 0.000 1.228 182 P CA 0.609 63.719 63.100 0.018 0.000 0.786 182 P CB 0.999 32.742 31.700 0.072 0.000 0.927 183 G N 0.906 109.727 108.800 0.036 0.000 3.022 183 G HA2 0.081 4.042 3.960 0.001 0.000 0.157 183 G HA3 0.081 4.042 3.960 0.001 0.000 0.157 183 G C -1.008 174.041 174.900 0.250 0.000 1.691 183 G CA -0.547 44.589 45.100 0.061 0.000 1.079 183 G HN 0.410 nan 8.290 nan 0.000 0.549 184 W N 0.012 121.551 121.300 0.397 0.000 2.356 184 W HA 0.483 5.143 4.660 0.001 0.000 0.311 184 W C -0.187 176.603 176.519 0.453 0.000 1.328 184 W CA -0.308 57.290 57.345 0.421 0.000 1.251 184 W CB 0.967 30.700 29.460 0.456 0.000 1.280 184 W HN 0.032 nan 8.180 nan 0.000 0.524 185 V N 5.616 125.877 119.914 0.578 0.000 2.547 185 V HA 0.252 4.373 4.120 0.001 0.000 0.299 185 V C -0.339 175.853 176.094 0.164 0.000 1.040 185 V CA -1.275 61.240 62.300 0.359 0.000 0.913 185 V CB 1.599 33.538 31.823 0.194 0.000 0.992 185 V HN 0.235 nan 8.190 nan 0.000 0.449 186 L N 5.772 126.924 121.223 -0.120 0.000 2.363 186 L HA 0.500 4.841 4.340 0.001 0.000 0.286 186 L C 0.419 177.161 176.870 -0.214 0.000 1.106 186 L CA 0.745 55.261 54.840 -0.540 0.000 0.859 186 L CB 0.087 41.760 42.059 -0.643 0.000 1.223 186 L HN 0.958 nan 8.230 nan 0.000 0.446 187 T N 1.878 116.346 114.554 -0.143 0.000 2.930 187 T HA 0.585 4.936 4.350 0.001 0.000 0.290 187 T C -2.061 172.608 174.700 -0.051 0.000 1.052 187 T CA -1.859 60.213 62.100 -0.048 0.000 1.017 187 T CB 1.572 70.447 68.868 0.012 0.000 1.137 187 T HN 0.239 nan 8.240 nan 0.000 0.511 188 P HA -0.077 nan 4.420 nan 0.000 0.216 188 P C 1.668 178.967 177.300 -0.003 0.000 1.150 188 P CA 0.354 63.446 63.100 -0.015 0.000 0.843 188 P CB -0.015 31.685 31.700 0.001 0.000 0.787 189 L N -0.646 120.585 121.223 0.014 0.000 2.046 189 L HA -0.103 4.238 4.340 0.001 0.000 0.208 189 L C 2.080 178.977 176.870 0.046 0.000 1.077 189 L CA 1.914 56.772 54.840 0.029 0.000 0.747 189 L CB -1.290 40.790 42.059 0.036 0.000 0.896 189 L HN -0.177 nan 8.230 nan 0.000 0.432 190 V N -0.268 119.678 119.914 0.052 0.000 2.307 190 V HA -0.282 3.838 4.120 0.001 0.000 0.245 190 V C 2.679 178.778 176.094 0.008 0.000 1.045 190 V CA 1.737 64.092 62.300 0.092 0.000 1.024 190 V CB -0.628 31.281 31.823 0.144 0.000 0.651 190 V HN 0.576 nan 8.190 nan 0.000 0.449 191 Q N 0.625 120.386 119.800 -0.066 0.000 2.112 191 Q HA -0.266 4.074 4.340 0.001 0.000 0.206 191 Q C 2.043 178.032 176.000 -0.018 0.000 0.987 191 Q CA 2.033 57.794 55.803 -0.069 0.000 0.858 191 Q CB -0.319 28.373 28.738 -0.077 0.000 0.905 191 Q HN 0.511 nan 8.270 nan 0.000 0.420 192 K N -0.609 119.791 120.400 0.000 0.000 2.288 192 K HA -0.025 4.295 4.320 0.001 0.000 0.201 192 K C 2.086 178.701 176.600 0.026 0.000 1.048 192 K CA 0.802 57.096 56.287 0.012 0.000 0.956 192 K CB 0.083 32.590 32.500 0.011 0.000 0.746 192 K HN 0.310 nan 8.250 nan 0.000 0.461 193 Q N 0.243 120.071 119.800 0.047 0.000 2.002 193 Q HA -0.168 4.173 4.340 0.001 0.000 0.204 193 Q C 1.992 178.020 176.000 0.047 0.000 0.988 193 Q CA 1.719 57.562 55.803 0.066 0.000 0.843 193 Q CB -0.188 28.625 28.738 0.125 0.000 0.908 193 Q HN 0.289 nan 8.270 nan 0.000 0.420 194 I N 1.279 121.874 120.570 0.043 0.000 2.118 194 I HA -0.342 3.829 4.170 0.001 0.000 0.241 194 I C 1.780 177.903 176.117 0.010 0.000 1.070 194 I CA 1.370 62.685 61.300 0.025 0.000 1.327 194 I CB -0.412 37.605 38.000 0.028 0.000 1.034 194 I HN 0.179 nan 8.210 nan 0.000 0.405 195 D N 0.750 121.153 120.400 0.005 0.000 2.190 195 D HA -0.204 4.437 4.640 0.001 0.000 0.200 195 D C 1.788 178.090 176.300 0.004 0.000 0.992 195 D CA 1.355 55.355 54.000 0.001 0.000 0.854 195 D CB -0.412 40.388 40.800 0.000 0.000 0.936 195 D HN 0.426 nan 8.370 nan 0.000 0.462 196 D N 0.192 120.598 120.400 0.010 0.000 2.162 196 D HA -0.011 4.630 4.640 0.001 0.000 0.203 196 D C 1.133 177.438 176.300 0.008 0.000 0.967 196 D CA 0.466 54.472 54.000 0.011 0.000 0.840 196 D CB 0.394 41.203 40.800 0.016 0.000 0.972 196 D HN 0.227 nan 8.370 nan 0.000 0.482 204 P HA -0.073 nan 4.420 nan 0.000 0.216 204 P C 1.638 178.884 177.300 -0.091 0.000 1.150 204 P CA 0.246 63.319 63.100 -0.046 0.000 0.837 204 P CB 0.601 32.283 31.700 -0.030 0.000 0.786 205 L N -0.576 120.569 121.223 -0.130 0.000 2.095 205 L HA -0.129 4.211 4.340 0.001 0.000 0.204 205 L C 2.310 178.933 176.870 -0.412 0.000 1.080 205 L CA 1.841 56.517 54.840 -0.273 0.000 0.759 205 L CB -0.805 41.136 42.059 -0.197 0.000 0.914 205 L HN -0.043 nan 8.230 nan 0.000 0.439 206 Q N 0.364 120.049 119.800 -0.192 0.000 2.084 206 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 206 Q C 2.116 178.061 176.000 -0.092 0.000 0.978 206 Q CA 2.349 58.094 55.803 -0.096 0.000 0.844 206 Q CB -0.325 28.395 28.738 -0.030 0.000 0.898 206 Q HN 0.519 nan 8.270 nan 0.000 0.426 207 A N 0.333 123.099 122.820 -0.090 0.000 1.883 207 A HA -0.306 4.014 4.320 0.001 0.000 0.217 207 A C 2.097 179.621 177.584 -0.099 0.000 1.186 207 A CA 1.908 53.904 52.037 -0.068 0.000 0.624 207 A CB -0.962 18.014 19.000 -0.040 0.000 0.822 207 A HN 0.635 nan 8.150 nan 0.000 0.444 208 Q N -1.207 118.513 119.800 -0.133 0.000 2.029 208 Q HA -0.313 4.028 4.340 0.001 0.000 0.209 208 Q C 2.074 177.921 176.000 -0.256 0.000 0.999 208 Q CA 2.284 57.978 55.803 -0.182 0.000 0.857 208 Q CB -0.330 28.294 28.738 -0.190 0.000 0.926 208 Q HN 0.782 nan 8.270 nan 0.000 0.415 209 H N 0.429 119.381 119.070 -0.197 0.000 2.319 209 H HA -0.105 4.452 4.556 0.001 0.000 0.299 209 H C 1.809 177.019 175.328 -0.197 0.000 1.092 209 H CA 1.593 57.518 56.048 -0.206 0.000 1.302 209 H CB -0.463 29.217 29.762 -0.135 0.000 1.373 209 H HN 0.438 nan 8.280 nan 0.000 0.497 210 D N 0.213 120.598 120.400 -0.025 0.000 2.182 210 D HA -0.109 4.531 4.640 0.001 0.000 0.201 210 D C 2.371 178.605 176.300 -0.110 0.000 0.986 210 D CA 0.437 54.406 54.000 -0.053 0.000 0.847 210 D CB -0.360 40.419 40.800 -0.035 0.000 0.942 210 D HN 0.182 nan 8.370 nan 0.000 0.467 211 L N -0.048 121.060 121.223 -0.191 0.000 2.072 211 L HA -0.006 4.334 4.340 0.001 0.000 0.205 211 L C 2.016 178.559 176.870 -0.544 0.000 1.079 211 L CA 1.098 55.740 54.840 -0.330 0.000 0.752 211 L CB 0.029 41.820 42.059 -0.447 0.000 0.906 211 L HN 0.024 nan 8.230 nan 0.000 0.436 212 L N -1.516 119.356 121.223 -0.585 0.000 2.477 212 L HA 0.095 4.436 4.340 0.001 0.000 0.220 212 L C 2.528 179.205 176.870 -0.323 0.000 1.106 212 L CA 0.720 55.183 54.840 -0.629 0.000 0.851 212 L CB -0.857 40.807 42.059 -0.658 0.000 0.994 212 L HN 0.283 nan 8.230 nan 0.000 0.462 213 A N 0.684 123.369 122.820 -0.226 0.000 1.903 213 A HA -0.308 4.013 4.320 0.001 0.000 0.219 213 A C 2.224 179.711 177.584 -0.160 0.000 1.191 213 A CA 2.304 54.241 52.037 -0.166 0.000 0.638 213 A CB -0.540 18.391 19.000 -0.115 0.000 0.823 213 A HN 0.463 nan 8.150 nan 0.000 0.451 214 E N -1.127 118.990 120.200 -0.139 0.000 2.051 214 E HA -0.193 4.157 4.350 0.001 0.000 0.192 214 E C 1.606 178.054 176.600 -0.252 0.000 0.991 214 E CA 1.367 57.686 56.400 -0.135 0.000 0.799 214 E CB 0.039 29.699 29.700 -0.066 0.000 0.748 214 E HN 0.429 nan 8.360 nan 0.000 0.449 215 K N -0.541 119.627 120.400 -0.386 0.000 2.365 215 K HA 0.079 4.400 4.320 0.001 0.000 0.195 215 K C 0.408 176.516 176.600 -0.821 0.000 1.079 215 K CA 0.168 55.904 56.287 -0.918 0.000 0.979 215 K CB 0.785 32.307 32.500 -1.630 0.000 0.929 215 K HN 0.037 nan 8.250 nan 0.000 0.523 216 Q N 1.374 120.945 119.800 -0.380 0.000 2.674 216 Q HA 0.213 4.554 4.340 0.001 0.000 0.249 216 Q C -2.325 173.603 176.000 -0.119 0.000 1.011 216 Q CA -1.846 53.885 55.803 -0.121 0.000 0.734 216 Q CB 1.606 30.392 28.738 0.080 0.000 1.201 216 Q HN -0.192 nan 8.270 nan 0.000 0.498 217 P HA -0.259 nan 4.420 nan 0.000 0.218 217 P C 0.975 178.219 177.300 -0.093 0.000 1.147 217 P CA 1.823 64.868 63.100 -0.092 0.000 0.827 217 P CB 0.258 31.926 31.700 -0.054 0.000 0.778 218 S N -1.186 114.474 115.700 -0.066 0.000 2.489 218 S HA -0.046 4.424 4.470 0.001 0.000 0.228 218 S C 1.218 175.758 174.600 -0.101 0.000 0.995 218 S CA 0.376 58.538 58.200 -0.062 0.000 0.934 218 S CB -1.156 62.033 63.200 -0.018 0.000 0.771 218 S HN 0.117 nan 8.310 nan 0.000 0.522 219 L N -0.689 120.446 121.223 -0.146 0.000 4.179 219 L HA -0.219 4.122 4.340 0.001 0.000 0.418 219 L C 0.278 177.064 176.870 -0.140 0.000 1.168 219 L CA 0.344 55.087 54.840 -0.162 0.000 0.972 219 L CB -2.649 39.265 42.059 -0.242 0.000 2.005 219 L HN 0.630 nan 8.230 nan 0.000 0.935 220 A N -0.786 121.929 122.820 -0.175 0.000 2.435 220 A HA 0.828 5.149 4.320 0.001 0.000 0.304 220 A C -0.610 176.886 177.584 -0.146 0.000 1.064 220 A CA -0.434 51.523 52.037 -0.133 0.000 0.727 220 A CB 0.948 19.959 19.000 0.019 0.000 1.284 220 A HN 0.058 nan 8.150 nan 0.000 0.415 221 F N 1.003 121.016 119.950 0.105 0.000 2.375 221 F HA 0.412 4.940 4.527 0.001 0.000 0.333 221 F C 0.810 176.727 175.800 0.196 0.000 1.104 221 F CA -0.238 57.852 58.000 0.151 0.000 1.149 221 F CB 1.350 40.421 39.000 0.118 0.000 1.190 221 F HN 0.311 nan 8.300 nan 0.000 0.533 222 V N 1.610 121.799 119.914 0.458 0.000 2.740 222 V HA 0.156 4.277 4.120 0.001 0.000 0.303 222 V C 0.389 176.638 176.094 0.258 0.000 1.054 222 V CA -0.313 62.238 62.300 0.417 0.000 1.106 222 V CB 0.820 32.851 31.823 0.347 0.000 0.957 222 V HN 0.891 nan 8.190 nan 0.000 0.486 223 T N 2.147 116.697 114.554 -0.007 0.000 2.918 223 T HA 0.453 4.804 4.350 0.001 0.000 0.286 223 T C -1.956 172.696 174.700 -0.080 0.000 1.026 223 T CA -2.144 59.849 62.100 -0.179 0.000 1.031 223 T CB 2.031 70.633 68.868 -0.444 0.000 1.046 223 T HN 0.377 nan 8.240 nan 0.000 0.479 224 P HA -0.123 nan 4.420 nan 0.000 0.215 224 P C 1.241 178.551 177.300 0.015 0.000 1.157 224 P CA 1.200 64.306 63.100 0.010 0.000 0.874 224 P CB 0.059 31.762 31.700 0.005 0.000 0.790 225 E N -1.310 118.872 120.200 -0.029 0.000 2.068 225 E HA -0.256 4.095 4.350 0.001 0.000 0.207 225 E C 2.083 178.737 176.600 0.090 0.000 1.032 225 E CA 1.570 57.971 56.400 0.002 0.000 0.839 225 E CB -1.296 28.379 29.700 -0.043 0.000 0.758 225 E HN 0.425 nan 8.360 nan 0.000 0.457 226 H N -0.131 118.980 119.070 0.069 0.000 2.353 226 H HA -0.101 4.455 4.556 0.001 0.000 0.298 226 H C 2.290 177.665 175.328 0.078 0.000 1.103 226 H CA 1.298 57.389 56.048 0.072 0.000 1.293 226 H CB -0.669 29.142 29.762 0.081 0.000 1.372 226 H HN 0.144 nan 8.280 nan 0.000 0.501 227 L N -0.435 120.911 121.223 0.204 0.000 2.056 227 L HA -0.064 4.277 4.340 0.001 0.000 0.207 227 L C 2.832 179.776 176.870 0.124 0.000 1.078 227 L CA 1.111 56.041 54.840 0.151 0.000 0.749 227 L CB -0.791 41.339 42.059 0.119 0.000 0.901 227 L HN 0.328 nan 8.230 nan 0.000 0.433 228 G N -0.341 108.521 108.800 0.102 0.000 2.476 228 G HA2 -0.255 3.706 3.960 0.001 0.000 0.218 228 G HA3 -0.255 3.706 3.960 0.001 0.000 0.218 228 G C 1.423 176.381 174.900 0.098 0.000 1.164 228 G CA 0.577 45.726 45.100 0.083 0.000 0.768 228 G HN 0.299 nan 8.290 nan 0.000 0.560 229 E N 0.315 120.585 120.200 0.117 0.000 2.118 229 E HA -0.074 4.277 4.350 0.001 0.000 0.195 229 E C 2.537 179.243 176.600 0.175 0.000 0.992 229 E CA 0.328 56.809 56.400 0.134 0.000 0.804 229 E CB -0.437 29.341 29.700 0.130 0.000 0.741 229 E HN 0.441 nan 8.360 nan 0.000 0.458 230 L N 0.623 121.952 121.223 0.175 0.000 2.017 230 L HA -0.186 4.155 4.340 0.001 0.000 0.208 230 L C 2.471 179.481 176.870 0.233 0.000 1.073 230 L CA 1.013 55.987 54.840 0.224 0.000 0.745 230 L CB -0.232 41.947 42.059 0.201 0.000 0.894 230 L HN 0.002 nan 8.230 nan 0.000 0.432 231 V N -0.051 119.952 119.914 0.150 0.000 2.332 231 V HA -0.329 3.792 4.120 0.001 0.000 0.248 231 V C 2.386 178.545 176.094 0.107 0.000 1.055 231 V CA 1.848 64.208 62.300 0.101 0.000 1.038 231 V CB -0.457 31.408 31.823 0.070 0.000 0.651 231 V HN 0.403 nan 8.190 nan 0.000 0.450 232 L N -0.484 120.815 121.223 0.126 0.000 2.017 232 L HA -0.168 4.173 4.340 0.001 0.000 0.208 232 L C 2.176 179.129 176.870 0.139 0.000 1.073 232 L CA 2.082 56.990 54.840 0.113 0.000 0.745 232 L CB -0.735 41.384 42.059 0.100 0.000 0.894 232 L HN 0.350 nan 8.230 nan 0.000 0.432 233 F N -0.236 119.758 119.950 0.073 0.000 2.095 233 F HA -0.254 4.274 4.527 0.001 0.000 0.298 233 F C 2.103 177.944 175.800 0.069 0.000 1.104 233 F CA 1.895 59.948 58.000 0.089 0.000 1.232 233 F CB -0.359 38.717 39.000 0.126 0.000 0.987 233 F HN 0.027 nan 8.300 nan 0.000 0.475 234 L N -0.576 120.712 121.223 0.107 0.000 2.189 234 L HA -0.327 4.014 4.340 0.001 0.000 0.214 234 L C 2.404 179.180 176.870 -0.156 0.000 1.097 234 L CA 1.142 55.925 54.840 -0.096 0.000 0.764 234 L CB -0.956 41.054 42.059 -0.083 0.000 0.900 234 L HN 0.346 nan 8.230 nan 0.000 0.436 235 C N -0.969 118.298 119.300 -0.056 0.000 2.514 235 C HA 0.012 4.473 4.460 0.001 0.000 0.271 235 C C 2.055 177.102 174.990 0.095 0.000 1.399 235 C CA 0.093 59.148 59.018 0.063 0.000 1.765 235 C CB -0.919 26.901 27.740 0.134 0.000 1.893 235 C HN 0.608 nan 8.230 nan 0.000 0.531 236 S N 0.590 116.235 115.700 -0.091 0.000 2.633 236 S HA 0.120 4.591 4.470 0.001 0.000 0.257 236 S C 1.016 175.569 174.600 -0.079 0.000 1.265 236 S CA -0.045 58.097 58.200 -0.098 0.000 0.980 236 S CB 0.443 63.521 63.200 -0.203 0.000 1.017 236 S HN 0.360 nan 8.310 nan 0.000 0.577 237 E N 0.372 120.544 120.200 -0.047 0.000 2.208 237 E HA -0.012 4.339 4.350 0.001 0.000 0.193 237 E C 2.058 178.611 176.600 -0.078 0.000 0.988 237 E CA 1.020 57.412 56.400 -0.014 0.000 0.828 237 E CB -0.590 29.116 29.700 0.011 0.000 0.763 237 E HN 0.770 nan 8.360 nan 0.000 0.478 238 A N 0.124 122.846 122.820 -0.163 0.000 2.216 238 A HA 0.006 4.327 4.320 0.001 0.000 0.214 238 A C 2.062 179.502 177.584 -0.240 0.000 1.160 238 A CA 1.226 53.174 52.037 -0.148 0.000 0.725 238 A CB -0.351 18.612 19.000 -0.062 0.000 0.784 238 A HN 0.248 nan 8.150 nan 0.000 0.472 239 G N -0.421 108.156 108.800 -0.371 0.000 3.042 239 G HA2 0.096 4.057 3.960 0.001 0.000 0.212 239 G HA3 0.096 4.057 3.960 0.001 0.000 0.212 239 G C 1.590 176.394 174.900 -0.160 0.000 1.166 239 G CA 0.954 45.881 45.100 -0.288 0.000 0.767 239 G HN 0.713 nan 8.290 nan 0.000 0.546 240 S N 0.181 115.815 115.700 -0.110 0.000 2.419 240 S HA -0.104 4.367 4.470 0.001 0.000 0.233 240 S C 1.799 176.356 174.600 -0.072 0.000 1.016 240 S CA 1.058 59.206 58.200 -0.086 0.000 0.974 240 S CB -0.045 63.136 63.200 -0.033 0.000 0.786 240 S HN 0.253 nan 8.310 nan 0.000 0.492 241 Q N 0.754 120.534 119.800 -0.033 0.000 2.219 241 Q HA 0.381 4.721 4.340 0.001 0.000 0.209 241 Q C -0.299 175.698 176.000 -0.005 0.000 0.854 241 Q CA -0.031 55.764 55.803 -0.014 0.000 0.960 241 Q CB 0.719 29.468 28.738 0.018 0.000 1.116 241 Q HN 0.472 nan 8.270 nan 0.000 0.500 242 V N 2.310 122.205 119.914 -0.032 0.000 2.439 242 V HA 0.224 4.345 4.120 0.001 0.000 0.271 242 V C 0.281 176.284 176.094 -0.151 0.000 1.040 242 V CA 0.142 62.394 62.300 -0.079 0.000 1.002 242 V CB 0.219 31.902 31.823 -0.234 0.000 1.000 242 V HN 0.105 nan 8.190 nan 0.000 0.477 243 R N 3.484 123.915 120.500 -0.115 0.000 2.531 243 R HA 0.523 4.864 4.340 0.001 0.000 0.293 243 R C 0.578 176.822 176.300 -0.094 0.000 1.124 243 R CA -0.117 55.915 56.100 -0.114 0.000 0.945 243 R CB 1.748 32.000 30.300 -0.081 0.000 1.195 243 R HN 0.989 nan 8.270 nan 0.000 0.433 244 G N 1.264 109.992 108.800 -0.120 0.000 2.149 244 G HA2 -0.226 3.735 3.960 0.001 0.000 0.235 244 G HA3 -0.226 3.735 3.960 0.001 0.000 0.235 244 G C -0.065 174.787 174.900 -0.080 0.000 1.018 244 G CA 0.097 45.144 45.100 -0.089 0.000 0.728 244 G HN 0.767 nan 8.290 nan 0.000 0.508 245 A N -0.661 122.078 122.820 -0.134 0.000 2.269 245 A HA 1.044 5.365 4.320 0.001 0.000 0.327 245 A C 0.433 177.957 177.584 -0.100 0.000 1.112 245 A CA 0.251 52.234 52.037 -0.090 0.000 0.865 245 A CB 1.614 20.503 19.000 -0.184 0.000 1.227 245 A HN 2.094 nan 8.150 nan 0.000 0.498 246 A N 0.488 123.335 122.820 0.046 0.000 2.545 246 A HA 0.549 4.870 4.320 0.001 0.000 0.300 246 A C -1.622 176.107 177.584 0.241 0.000 1.252 246 A CA -0.265 51.801 52.037 0.050 0.000 0.753 246 A CB 0.096 19.097 19.000 0.001 0.000 1.144 246 A HN 0.631 nan 8.150 nan 0.000 0.457 247 W N 3.550 124.833 121.300 -0.027 0.000 2.335 247 W HA 0.349 5.010 4.660 0.001 0.000 0.307 247 W C 0.041 176.544 176.519 -0.028 0.000 1.117 247 W CA -1.338 55.995 57.345 -0.020 0.000 1.228 247 W CB 0.873 30.332 29.460 -0.001 0.000 1.240 247 W HN 0.741 nan 8.180 nan 0.000 0.468 248 N N 1.924 120.716 118.700 0.153 0.000 2.499 248 N HA 0.364 5.105 4.740 0.001 0.000 0.281 248 N C -1.162 174.386 175.510 0.063 0.000 1.098 248 N CA -0.408 52.681 53.050 0.065 0.000 0.979 248 N CB 1.820 40.316 38.487 0.015 0.000 1.121 248 N HN 0.085 nan 8.380 nan 0.000 0.466 249 V N 1.940 121.896 119.914 0.070 0.000 2.357 249 V HA 0.220 4.341 4.120 0.001 0.000 0.281 249 V C -0.567 175.590 176.094 0.106 0.000 1.015 249 V CA -0.602 61.747 62.300 0.082 0.000 0.827 249 V CB 0.709 32.597 31.823 0.109 0.000 1.018 249 V HN 0.926 nan 8.190 nan 0.000 0.432 250 D N 2.205 122.679 120.400 0.123 0.000 2.615 250 D HA 0.159 4.799 4.640 0.001 0.000 0.274 250 D C 1.216 177.664 176.300 0.246 0.000 1.512 250 D CA 0.273 54.394 54.000 0.201 0.000 0.803 250 D CB 0.150 41.059 40.800 0.182 0.000 1.182 250 D HN 0.729 nan 8.370 nan 0.000 0.473 251 G N 0.440 109.336 108.800 0.160 0.000 2.337 251 G HA2 0.003 3.964 3.960 0.001 0.000 0.290 251 G HA3 0.003 3.964 3.960 0.001 0.000 0.290 251 G C 1.255 176.215 174.900 0.099 0.000 1.003 251 G CA 0.879 46.047 45.100 0.113 0.000 0.825 251 G HN 1.548 nan 8.290 nan 0.000 0.509 252 G N -2.519 106.351 108.800 0.117 0.000 2.159 252 G HA2 -0.297 3.664 3.960 0.001 0.000 0.227 252 G HA3 -0.297 3.664 3.960 0.001 0.000 0.227 252 G C 1.156 176.153 174.900 0.163 0.000 0.986 252 G CA 0.840 45.997 45.100 0.095 0.000 0.651 252 G HN 0.987 nan 8.290 nan 0.000 0.523 253 W N 0.952 122.266 121.300 0.024 0.000 2.333 253 W HA 0.017 4.678 4.660 0.001 0.000 0.316 253 W C 2.048 178.576 176.519 0.016 0.000 1.215 253 W CA 2.003 59.366 57.345 0.031 0.000 1.278 253 W CB -0.657 28.821 29.460 0.030 0.000 1.154 253 W HN 0.287 nan 8.180 nan 0.000 0.486 254 L N 0.815 122.248 121.223 0.350 0.000 2.478 254 L HA -0.046 4.295 4.340 0.001 0.000 0.223 254 L C 2.559 179.506 176.870 0.128 0.000 1.140 254 L CA 0.681 55.644 54.840 0.206 0.000 0.842 254 L CB -1.137 40.978 42.059 0.094 0.000 0.953 254 L HN -0.088 nan 8.230 nan 0.000 0.452 255 A N 0.214 123.097 122.820 0.105 0.000 2.015 255 A HA -0.106 4.214 4.320 0.001 0.000 0.219 255 A C 1.245 178.859 177.584 0.051 0.000 1.163 255 A CA 0.675 52.746 52.037 0.057 0.000 0.646 255 A CB -0.228 18.793 19.000 0.035 0.000 0.806 255 A HN 0.575 nan 8.150 nan 0.000 0.448 256 Q N 0.000 119.837 119.800 0.062 0.000 2.315 256 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 256 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 256 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481