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 3e9e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTFALTIVR AGETQYNRDK LLQGQGIDTP LSDTGHQQAA AAGRYLKDLH DATA SEQUENCE FTNVFVSNLQ RAIQTAEIIL GNNLHSSATE MILDPLLRER GFGVAEGRPK DATA SEQUENCE EHLKNMANAA GQSCRDYTPP GGETLEQVKT RFKMFLKSLF QRMFEEHGSA DATA SEQUENCE XXXXXXXXXQ PVIAGLADDG AQNVPVHALM VSHGAFIRIS VRHLVEDLQC DATA SEQUENCE CLPAGLKMNQ VFSPCPNTGI SRFIFTIHRE ESVLRATRIQ GVFINRKDHL 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.411 176.300 0.185 0.000 1.140 1 M CA 0.000 55.393 55.300 0.155 0.000 0.988 1 M CB 0.000 32.706 32.600 0.176 0.000 1.302 2 L N 1.889 123.240 121.223 0.214 0.000 2.516 2 L HA 0.672 5.012 4.340 0.000 0.000 0.267 2 L C -1.559 175.417 176.870 0.176 0.000 0.957 2 L CA 0.320 55.265 54.840 0.175 0.000 0.860 2 L CB 2.265 44.451 42.059 0.211 0.000 1.265 2 L HN 0.235 nan 8.230 nan 0.000 0.403 3 T N 5.660 120.289 114.554 0.126 0.000 2.794 3 T HA 0.743 5.093 4.350 0.000 0.000 0.280 3 T C -0.896 173.902 174.700 0.163 0.000 0.987 3 T CA -0.037 62.110 62.100 0.077 0.000 0.993 3 T CB 0.551 69.428 68.868 0.016 0.000 0.939 3 T HN 0.432 nan 8.240 nan 0.000 0.449 4 F N 0.659 120.647 119.950 0.062 0.000 2.601 4 F HA 0.870 5.397 4.527 0.000 0.000 0.309 4 F C -0.533 175.315 175.800 0.081 0.000 1.089 4 F CA -1.782 56.242 58.000 0.041 0.000 0.940 4 F CB 0.797 39.822 39.000 0.042 0.000 1.273 4 F HN 0.606 nan 8.300 nan 0.000 0.450 5 A N 2.954 125.820 122.820 0.077 0.000 2.316 5 A HA 0.703 5.023 4.320 0.000 0.000 0.284 5 A C -1.459 176.247 177.584 0.204 0.000 1.115 5 A CA -0.581 51.383 52.037 -0.123 0.000 0.812 5 A CB 1.088 19.654 19.000 -0.724 0.000 1.064 5 A HN 0.992 nan 8.150 nan 0.000 0.489 6 L N 1.899 123.311 121.223 0.315 0.000 2.343 6 L HA 0.549 4.889 4.340 0.000 0.000 0.278 6 L C -0.243 176.886 176.870 0.433 0.000 0.996 6 L CA 0.301 55.456 54.840 0.525 0.000 0.831 6 L CB 1.892 44.371 42.059 0.701 0.000 1.232 6 L HN 0.626 nan 8.230 nan 0.000 0.413 7 T N 6.441 121.295 114.554 0.499 0.000 2.795 7 T HA 0.621 4.971 4.350 0.000 0.000 0.282 7 T C -0.120 174.742 174.700 0.271 0.000 0.980 7 T CA -0.039 62.294 62.100 0.388 0.000 1.012 7 T CB 0.602 69.773 68.868 0.506 0.000 0.936 7 T HN 0.411 nan 8.240 nan 0.000 0.457 8 I N 3.237 123.951 120.570 0.241 0.000 2.406 8 I HA 0.529 4.700 4.170 0.000 0.000 0.290 8 I C -0.648 175.557 176.117 0.147 0.000 0.999 8 I CA -1.013 60.408 61.300 0.201 0.000 1.124 8 I CB 1.804 39.953 38.000 0.249 0.000 1.289 8 I HN 0.233 nan 8.210 nan 0.000 0.441 9 V N 6.037 125.998 119.914 0.078 0.000 2.588 9 V HA 0.438 4.558 4.120 0.000 0.000 0.304 9 V C 0.047 176.147 176.094 0.010 0.000 1.042 9 V CA -0.799 61.532 62.300 0.052 0.000 0.877 9 V CB 2.079 33.907 31.823 0.009 0.000 0.996 9 V HN 0.710 nan 8.190 nan 0.000 0.425 10 R N 3.048 123.566 120.500 0.031 0.000 2.441 10 R HA 0.633 4.973 4.340 0.000 0.000 0.284 10 R C 0.481 176.758 176.300 -0.038 0.000 1.070 10 R CA -0.020 56.076 56.100 -0.007 0.000 1.047 10 R CB 1.025 31.354 30.300 0.049 0.000 1.016 10 R HN 0.946 nan 8.270 nan 0.000 0.477 11 A N 2.893 125.641 122.820 -0.119 0.000 2.615 11 A HA 0.149 4.469 4.320 0.000 0.000 0.230 11 A C 0.623 178.205 177.584 -0.003 0.000 1.062 11 A CA 0.609 52.597 52.037 -0.082 0.000 0.758 11 A CB -0.172 18.776 19.000 -0.087 0.000 0.995 11 A HN 0.923 nan 8.150 nan 0.000 0.511 12 G N -0.078 108.719 108.800 -0.005 0.000 2.667 12 G HA2 0.402 4.362 3.960 0.000 0.000 0.250 12 G HA3 0.402 4.362 3.960 0.000 0.000 0.250 12 G C 0.092 175.009 174.900 0.028 0.000 1.212 12 G CA -0.154 44.954 45.100 0.013 0.000 0.874 12 G HN 0.950 nan 8.290 nan 0.000 0.561 13 E N -0.718 119.501 120.200 0.032 0.000 2.384 13 E HA 0.262 4.612 4.350 0.000 0.000 0.266 13 E C 1.140 177.759 176.600 0.031 0.000 1.012 13 E CA 0.019 56.441 56.400 0.037 0.000 0.901 13 E CB 0.458 30.174 29.700 0.027 0.000 0.967 13 E HN 0.572 nan 8.360 nan 0.000 0.435 14 T N 1.045 115.624 114.554 0.042 0.000 2.888 14 T HA 0.108 4.458 4.350 0.000 0.000 0.283 14 T C 1.098 175.761 174.700 -0.062 0.000 1.013 14 T CA -0.641 61.468 62.100 0.015 0.000 0.938 14 T CB 0.853 69.767 68.868 0.076 0.000 1.298 14 T HN 0.415 nan 8.240 nan 0.000 0.580 15 Q N -0.458 119.213 119.800 -0.215 0.000 2.226 15 Q HA -0.071 4.269 4.340 0.000 0.000 0.204 15 Q C 1.705 177.470 176.000 -0.392 0.000 0.975 15 Q CA 1.550 57.126 55.803 -0.378 0.000 0.866 15 Q CB -0.526 27.832 28.738 -0.634 0.000 0.915 15 Q HN 0.817 nan 8.270 nan 0.000 0.440 16 Y N 0.680 120.993 120.300 0.021 0.000 2.523 16 Y HA 0.014 4.564 4.550 0.000 0.000 0.279 16 Y C 1.711 177.618 175.900 0.012 0.000 1.139 16 Y CA 0.173 58.282 58.100 0.014 0.000 1.296 16 Y CB -0.235 38.233 38.460 0.013 0.000 1.045 16 Y HN 0.166 nan 8.280 nan 0.000 0.538 17 N N 0.472 119.237 118.700 0.109 0.000 2.084 17 N HA -0.174 4.566 4.740 0.000 0.000 0.190 17 N C 1.919 177.459 175.510 0.049 0.000 1.030 17 N CA 1.343 54.437 53.050 0.073 0.000 0.849 17 N CB -0.326 38.193 38.487 0.054 0.000 1.012 17 N HN 0.247 nan 8.380 nan 0.000 0.423 18 R N 1.017 121.534 120.500 0.028 0.000 2.133 18 R HA -0.165 4.175 4.340 0.000 0.000 0.247 18 R C 0.068 176.385 176.300 0.028 0.000 1.151 18 R CA 1.898 58.008 56.100 0.016 0.000 0.971 18 R CB -0.202 30.094 30.300 -0.006 0.000 0.866 18 R HN 0.214 nan 8.270 nan 0.000 0.447 19 D N 0.359 120.791 120.400 0.053 0.000 2.340 19 D HA 0.028 4.668 4.640 0.000 0.000 0.220 19 D C -0.133 176.199 176.300 0.054 0.000 1.039 19 D CA 0.328 54.365 54.000 0.062 0.000 0.866 19 D CB 0.183 41.045 40.800 0.103 0.000 0.913 19 D HN 0.233 nan 8.370 nan 0.000 0.523 20 K N 0.185 120.615 120.400 0.050 0.000 3.096 20 K HA -0.178 4.142 4.320 0.000 0.000 0.266 20 K C -0.466 176.147 176.600 0.022 0.000 1.043 20 K CA 0.251 56.556 56.287 0.030 0.000 0.758 20 K CB -1.795 30.715 32.500 0.016 0.000 1.260 20 K HN 0.284 nan 8.250 nan 0.000 0.481 21 L N 0.792 122.041 121.223 0.042 0.000 2.334 21 L HA 0.333 4.673 4.340 0.000 0.000 0.277 21 L C 0.506 177.364 176.870 -0.020 0.000 1.075 21 L CA -1.246 53.600 54.840 0.010 0.000 0.804 21 L CB 0.641 42.710 42.059 0.017 0.000 1.174 21 L HN 0.036 nan 8.230 nan 0.000 0.438 22 L N 2.742 123.924 121.223 -0.069 0.000 2.418 22 L HA 0.044 4.384 4.340 0.000 0.000 0.274 22 L C 0.965 177.801 176.870 -0.057 0.000 1.135 22 L CA 0.926 55.690 54.840 -0.127 0.000 0.870 22 L CB 0.708 42.632 42.059 -0.225 0.000 1.154 22 L HN 0.651 nan 8.230 nan 0.000 0.462 23 Q N 3.402 123.195 119.800 -0.010 0.000 2.178 23 Q HA 0.223 4.563 4.340 0.000 0.000 0.195 23 Q C 1.271 177.309 176.000 0.064 0.000 0.960 23 Q CA 0.469 56.286 55.803 0.024 0.000 0.843 23 Q CB -0.089 28.682 28.738 0.055 0.000 0.927 23 Q HN 1.028 nan 8.270 nan 0.000 0.487 24 G N 1.202 110.089 108.800 0.145 0.000 2.582 24 G HA2 -0.400 3.560 3.960 0.000 0.000 0.288 24 G HA3 -0.400 3.560 3.960 0.000 0.000 0.288 24 G C 0.392 175.291 174.900 -0.002 0.000 1.247 24 G CA 0.723 45.939 45.100 0.193 0.000 0.972 24 G HN 0.404 nan 8.290 nan 0.000 0.557 25 Q N 0.292 120.081 119.800 -0.017 0.000 2.376 25 Q HA 0.226 4.566 4.340 0.000 0.000 0.206 25 Q C 2.763 178.739 176.000 -0.040 0.000 0.921 25 Q CA 0.877 56.639 55.803 -0.069 0.000 0.911 25 Q CB 0.249 28.944 28.738 -0.072 0.000 1.032 25 Q HN 0.742 nan 8.270 nan 0.000 0.510 26 G N 0.712 109.504 108.800 -0.013 0.000 2.494 26 G HA2 0.014 3.974 3.960 0.000 0.000 0.216 26 G HA3 0.014 3.974 3.960 0.000 0.000 0.216 26 G C 0.760 175.646 174.900 -0.023 0.000 1.140 26 G CA -0.048 45.044 45.100 -0.014 0.000 0.801 26 G HN 0.095 nan 8.290 nan 0.000 0.536 27 I N 2.147 122.701 120.570 -0.027 0.000 2.281 27 I HA 0.225 4.395 4.170 0.000 0.000 0.293 27 I C -1.055 175.065 176.117 0.004 0.000 1.085 27 I CA -0.574 60.703 61.300 -0.038 0.000 1.257 27 I CB 0.901 38.852 38.000 -0.083 0.000 1.430 27 I HN -0.098 nan 8.210 nan 0.000 0.489 28 D N 5.813 126.224 120.400 0.019 0.000 2.434 28 D HA 0.284 4.924 4.640 0.000 0.000 0.275 28 D C 0.001 176.341 176.300 0.066 0.000 1.172 28 D CA -0.115 53.905 54.000 0.034 0.000 0.916 28 D CB 0.808 41.616 40.800 0.013 0.000 1.041 28 D HN 0.604 nan 8.370 nan 0.000 0.501 29 T N -0.320 114.296 114.554 0.104 0.000 2.926 29 T HA 0.803 5.153 4.350 0.000 0.000 0.289 29 T C -2.749 172.009 174.700 0.096 0.000 1.054 29 T CA -2.165 60.011 62.100 0.125 0.000 1.015 29 T CB 1.907 70.912 68.868 0.229 0.000 1.167 29 T HN -0.090 nan 8.240 nan 0.000 0.526 30 P HA 0.383 nan 4.420 nan 0.000 0.276 30 P C -0.188 177.141 177.300 0.049 0.000 1.252 30 P CA -0.890 62.246 63.100 0.060 0.000 0.802 30 P CB 0.331 32.076 31.700 0.075 0.000 1.035 31 L N 0.429 121.662 121.223 0.018 0.000 2.514 31 L HA 0.032 4.372 4.340 0.000 0.000 0.280 31 L C 1.333 178.262 176.870 0.097 0.000 1.223 31 L CA 0.199 55.041 54.840 0.004 0.000 0.864 31 L CB -0.193 41.754 42.059 -0.187 0.000 1.118 31 L HN 0.536 nan 8.230 nan 0.000 0.494 32 S N 0.462 116.202 115.700 0.066 0.000 2.617 32 S HA -0.011 4.460 4.470 0.000 0.000 0.259 32 S C 0.705 175.402 174.600 0.162 0.000 1.301 32 S CA -0.278 57.963 58.200 0.067 0.000 0.984 32 S CB 1.032 64.234 63.200 0.004 0.000 0.954 32 S HN 0.738 nan 8.310 nan 0.000 0.572 33 D N 0.585 121.037 120.400 0.087 0.000 2.123 33 D HA -0.109 4.531 4.640 0.000 0.000 0.196 33 D C 1.805 178.163 176.300 0.098 0.000 0.992 33 D CA 2.095 56.138 54.000 0.072 0.000 0.833 33 D CB -0.561 40.237 40.800 -0.003 0.000 0.954 33 D HN 0.654 nan 8.370 nan 0.000 0.455 34 T N -0.855 113.735 114.554 0.060 0.000 2.635 34 T HA -0.143 4.207 4.350 0.000 0.000 0.267 34 T C 1.927 176.667 174.700 0.067 0.000 1.040 34 T CA 1.600 63.729 62.100 0.049 0.000 1.156 34 T CB -1.119 67.764 68.868 0.024 0.000 0.863 34 T HN 0.356 nan 8.240 nan 0.000 0.430 35 G N 0.895 109.734 108.800 0.065 0.000 2.574 35 G HA2 -0.351 3.609 3.960 0.000 0.000 0.220 35 G HA3 -0.351 3.609 3.960 0.000 0.000 0.220 35 G C 1.243 176.163 174.900 0.033 0.000 1.173 35 G CA 1.615 46.739 45.100 0.040 0.000 0.772 35 G HN 0.565 nan 8.290 nan 0.000 0.585 36 H N 0.050 119.132 119.070 0.020 0.000 2.352 36 H HA -0.041 4.515 4.556 0.000 0.000 0.299 36 H C 2.922 178.269 175.328 0.031 0.000 1.097 36 H CA 1.943 58.004 56.048 0.023 0.000 1.311 36 H CB 0.007 29.779 29.762 0.016 0.000 1.377 36 H HN 0.453 nan 8.280 nan 0.000 0.504 37 Q N -0.047 119.846 119.800 0.155 0.000 2.123 37 Q HA -0.156 4.185 4.340 0.000 0.000 0.199 37 Q C 2.232 178.287 176.000 0.092 0.000 0.966 37 Q CA 1.137 57.001 55.803 0.103 0.000 0.845 37 Q CB 0.041 28.822 28.738 0.071 0.000 0.907 37 Q HN 0.612 nan 8.270 nan 0.000 0.439 38 Q N 0.374 120.223 119.800 0.081 0.000 2.020 38 Q HA -0.168 4.173 4.340 0.000 0.000 0.202 38 Q C 2.176 178.251 176.000 0.125 0.000 0.982 38 Q CA 1.486 57.347 55.803 0.097 0.000 0.838 38 Q CB -0.264 28.517 28.738 0.070 0.000 0.899 38 Q HN 0.382 nan 8.270 nan 0.000 0.423 39 A N 0.957 123.820 122.820 0.071 0.000 1.940 39 A HA -0.155 4.165 4.320 0.000 0.000 0.219 39 A C 2.257 179.878 177.584 0.063 0.000 1.176 39 A CA 1.680 53.742 52.037 0.043 0.000 0.631 39 A CB -0.773 18.216 19.000 -0.018 0.000 0.814 39 A HN 0.416 nan 8.150 nan 0.000 0.446 40 A N -0.293 122.577 122.820 0.083 0.000 1.898 40 A HA 0.241 4.561 4.320 0.000 0.000 0.216 40 A C 2.490 180.137 177.584 0.105 0.000 1.181 40 A CA 1.835 53.925 52.037 0.088 0.000 0.620 40 A CB -0.936 18.119 19.000 0.092 0.000 0.819 40 A HN 1.003 nan 8.150 nan 0.000 0.442 41 A N -0.004 122.897 122.820 0.136 0.000 1.902 41 A HA 0.168 4.488 4.320 0.000 0.000 0.217 41 A C 2.494 180.194 177.584 0.195 0.000 1.181 41 A CA 2.029 54.178 52.037 0.187 0.000 0.623 41 A CB -1.006 18.121 19.000 0.213 0.000 0.818 41 A HN 1.036 nan 8.150 nan 0.000 0.443 42 A N -0.496 122.394 122.820 0.115 0.000 1.933 42 A HA 0.117 4.438 4.320 0.000 0.000 0.218 42 A C 2.377 179.974 177.584 0.021 0.000 1.175 42 A CA 1.927 53.843 52.037 -0.202 0.000 0.628 42 A CB -1.307 17.549 19.000 -0.240 0.000 0.814 42 A HN 0.708 nan 8.150 nan 0.000 0.444 43 G N -0.570 108.270 108.800 0.066 0.000 2.402 43 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 43 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 43 G C 1.760 176.725 174.900 0.109 0.000 1.162 43 G CA 0.799 45.955 45.100 0.092 0.000 0.777 43 G HN 0.562 nan 8.290 nan 0.000 0.539 44 R N -1.078 119.489 120.500 0.112 0.000 2.081 44 R HA -0.094 4.246 4.340 0.000 0.000 0.235 44 R C 2.302 178.681 176.300 0.133 0.000 1.131 44 R CA 1.276 57.441 56.100 0.109 0.000 0.960 44 R CB -0.573 29.793 30.300 0.109 0.000 0.856 44 R HN 0.461 nan 8.270 nan 0.000 0.436 45 Y N 1.282 121.599 120.300 0.030 0.000 2.165 45 Y HA -0.143 4.407 4.550 0.000 0.000 0.286 45 Y C 1.589 177.511 175.900 0.037 0.000 1.155 45 Y CA 1.475 59.588 58.100 0.022 0.000 1.164 45 Y CB 0.019 38.457 38.460 -0.036 0.000 0.978 45 Y HN -0.048 nan 8.280 nan 0.000 0.513 46 L N 0.903 122.183 121.223 0.094 0.000 2.628 46 L HA 0.056 4.396 4.340 0.000 0.000 0.229 46 L C 2.066 178.964 176.870 0.046 0.000 1.137 46 L CA 0.168 55.058 54.840 0.082 0.000 0.909 46 L CB -0.277 41.977 42.059 0.325 0.000 1.137 46 L HN 0.145 nan 8.230 nan 0.000 0.470 47 K N -0.562 119.860 120.400 0.037 0.000 2.280 47 K HA -0.157 4.163 4.320 0.000 0.000 0.202 47 K C 0.575 177.211 176.600 0.061 0.000 1.047 47 K CA 1.422 57.739 56.287 0.049 0.000 0.942 47 K CB -0.017 32.504 32.500 0.034 0.000 0.739 47 K HN 0.245 nan 8.250 nan 0.000 0.457 48 D N 0.831 121.246 120.400 0.026 0.000 2.339 48 D HA 0.120 4.761 4.640 0.000 0.000 0.217 48 D C 0.204 176.472 176.300 -0.054 0.000 1.050 48 D CA 0.198 54.252 54.000 0.090 0.000 0.856 48 D CB 0.267 41.075 40.800 0.013 0.000 0.922 48 D HN 0.206 nan 8.370 nan 0.000 0.518 49 L N 0.724 121.828 121.223 -0.197 0.000 2.334 49 L HA 0.203 4.543 4.340 0.000 0.000 0.277 49 L C 0.574 177.114 176.870 -0.550 0.000 1.075 49 L CA -0.525 54.023 54.840 -0.486 0.000 0.804 49 L CB 1.740 43.312 42.059 -0.812 0.000 1.174 49 L HN 0.013 nan 8.230 nan 0.000 0.438 50 H N 3.634 122.367 119.070 -0.562 0.000 2.705 50 H HA 0.246 4.802 4.556 0.000 0.000 0.291 50 H C -1.280 173.800 175.328 -0.414 0.000 1.085 50 H CA -0.796 55.033 56.048 -0.365 0.000 1.357 50 H CB 0.600 30.245 29.762 -0.195 0.000 1.419 50 H HN 0.316 nan 8.280 nan 0.000 0.462 51 F N 4.107 123.874 119.950 -0.306 0.000 2.390 51 F HA 0.052 4.579 4.527 0.000 0.000 0.361 51 F C 1.910 177.421 175.800 -0.481 0.000 1.124 51 F CA -0.532 57.274 58.000 -0.324 0.000 1.149 51 F CB 1.489 40.393 39.000 -0.159 0.000 1.160 51 F HN 0.565 nan 8.300 nan 0.000 0.501 52 T N -1.039 113.324 114.554 -0.319 0.000 2.995 52 T HA 0.041 4.391 4.350 0.000 0.000 0.269 52 T C 0.349 175.056 174.700 0.012 0.000 1.091 52 T CA 0.649 62.629 62.100 -0.201 0.000 1.128 52 T CB -0.410 68.415 68.868 -0.072 0.000 0.891 52 T HN 0.433 nan 8.240 nan 0.000 0.492 53 N N -0.484 118.228 118.700 0.021 0.000 2.324 53 N HA 0.611 5.351 4.740 0.000 0.000 0.285 53 N C -2.056 173.307 175.510 -0.244 0.000 1.076 53 N CA -0.725 52.255 53.050 -0.117 0.000 0.864 53 N CB 2.817 41.316 38.487 0.021 0.000 1.632 53 N HN -0.001 nan 8.380 nan 0.000 0.478 54 V N 2.095 121.678 119.914 -0.551 0.000 2.525 54 V HA 0.571 4.691 4.120 0.000 0.000 0.299 54 V C -1.388 174.300 176.094 -0.677 0.000 1.034 54 V CA -0.605 61.435 62.300 -0.434 0.000 0.863 54 V CB 0.741 32.428 31.823 -0.226 0.000 0.999 54 V HN 0.548 nan 8.190 nan 0.000 0.423 55 F N 3.749 123.738 119.950 0.064 0.000 2.493 55 F HA 0.814 5.341 4.527 0.000 0.000 0.329 55 F C -0.174 175.622 175.800 -0.007 0.000 1.126 55 F CA -0.947 57.112 58.000 0.098 0.000 0.937 55 F CB 2.170 41.355 39.000 0.309 0.000 1.146 55 F HN 0.180 nan 8.300 nan 0.000 0.442 56 V N 1.394 121.372 119.914 0.107 0.000 2.760 56 V HA 0.399 4.519 4.120 0.000 0.000 0.309 56 V C -0.137 175.937 176.094 -0.033 0.000 1.077 56 V CA -1.180 61.114 62.300 -0.009 0.000 0.910 56 V CB 1.964 33.770 31.823 -0.029 0.000 1.008 56 V HN 0.802 nan 8.190 nan 0.000 0.424 57 S N 2.972 118.619 115.700 -0.088 0.000 2.558 57 S HA -0.022 4.449 4.470 0.000 0.000 0.291 57 S C 1.220 175.828 174.600 0.014 0.000 1.306 57 S CA 0.356 58.534 58.200 -0.038 0.000 1.056 57 S CB 0.187 63.445 63.200 0.095 0.000 0.836 57 S HN 1.015 nan 8.310 nan 0.000 0.504 58 N N 4.857 123.564 118.700 0.010 0.000 2.370 58 N HA 0.032 4.773 4.740 0.000 0.000 0.198 58 N C -0.007 175.518 175.510 0.025 0.000 1.156 58 N CA 0.036 53.095 53.050 0.015 0.000 0.839 58 N CB -0.566 37.925 38.487 0.007 0.000 0.989 58 N HN 0.575 nan 8.380 nan 0.000 0.468 59 L N 0.911 122.167 121.223 0.055 0.000 2.426 59 L HA 0.076 4.416 4.340 0.000 0.000 0.271 59 L C 2.017 178.933 176.870 0.077 0.000 1.169 59 L CA -0.222 54.654 54.840 0.059 0.000 0.836 59 L CB 0.806 42.890 42.059 0.043 0.000 1.112 59 L HN 0.176 nan 8.230 nan 0.000 0.465 60 Q N 3.256 123.089 119.800 0.055 0.000 2.096 60 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 60 Q C 2.142 178.166 176.000 0.041 0.000 0.982 60 Q CA 2.102 57.931 55.803 0.043 0.000 0.850 60 Q CB 0.061 28.823 28.738 0.040 0.000 0.901 60 Q HN 0.678 nan 8.270 nan 0.000 0.422 61 R N -0.397 120.145 120.500 0.070 0.000 2.120 61 R HA -0.086 4.254 4.340 0.000 0.000 0.234 61 R C 2.011 178.321 176.300 0.017 0.000 1.123 61 R CA 1.258 57.389 56.100 0.051 0.000 0.975 61 R CB -0.592 29.765 30.300 0.096 0.000 0.866 61 R HN 0.224 nan 8.270 nan 0.000 0.446 62 A N 2.046 124.891 122.820 0.042 0.000 1.872 62 A HA 0.005 4.325 4.320 0.000 0.000 0.214 62 A C 2.302 179.855 177.584 -0.052 0.000 1.187 62 A CA 1.035 53.030 52.037 -0.070 0.000 0.614 62 A CB -0.390 18.530 19.000 -0.133 0.000 0.826 62 A HN 0.269 nan 8.150 nan 0.000 0.442 63 I N -0.404 120.156 120.570 -0.016 0.000 2.163 63 I HA -0.358 3.812 4.170 0.000 0.000 0.243 63 I C 2.807 178.904 176.117 -0.033 0.000 1.085 63 I CA 1.780 63.068 61.300 -0.020 0.000 1.347 63 I CB -0.494 37.505 38.000 -0.002 0.000 1.044 63 I HN 0.447 nan 8.210 nan 0.000 0.408 64 Q N -0.068 119.706 119.800 -0.043 0.000 2.119 64 Q HA -0.146 4.194 4.340 0.000 0.000 0.201 64 Q C 2.260 178.204 176.000 -0.093 0.000 0.972 64 Q CA 1.929 57.688 55.803 -0.073 0.000 0.847 64 Q CB -0.165 28.501 28.738 -0.120 0.000 0.903 64 Q HN 0.502 nan 8.270 nan 0.000 0.433 65 T N 0.955 115.455 114.554 -0.091 0.000 2.684 65 T HA -0.186 4.164 4.350 0.000 0.000 0.267 65 T C 1.906 176.570 174.700 -0.061 0.000 1.036 65 T CA 1.345 63.397 62.100 -0.080 0.000 1.148 65 T CB -0.292 68.532 68.868 -0.074 0.000 0.863 65 T HN 0.394 nan 8.240 nan 0.000 0.436 66 A N 1.440 124.222 122.820 -0.064 0.000 1.898 66 A HA -0.117 4.203 4.320 0.000 0.000 0.216 66 A C 2.202 179.763 177.584 -0.038 0.000 1.181 66 A CA 1.582 53.581 52.037 -0.063 0.000 0.620 66 A CB -0.536 18.422 19.000 -0.070 0.000 0.819 66 A HN 0.567 nan 8.150 nan 0.000 0.442 67 E N -0.378 119.804 120.200 -0.029 0.000 2.077 67 E HA -0.169 4.181 4.350 0.000 0.000 0.193 67 E C 1.850 178.453 176.600 0.005 0.000 0.989 67 E CA 1.342 57.737 56.400 -0.008 0.000 0.800 67 E CB -0.282 29.416 29.700 -0.004 0.000 0.746 67 E HN 0.711 nan 8.360 nan 0.000 0.452 68 I N 0.733 121.302 120.570 -0.003 0.000 2.252 68 I HA -0.248 3.922 4.170 0.000 0.000 0.245 68 I C 2.285 178.420 176.117 0.031 0.000 1.102 68 I CA 0.845 62.156 61.300 0.018 0.000 1.385 68 I CB -0.140 37.863 38.000 0.006 0.000 1.064 68 I HN 0.093 nan 8.210 nan 0.000 0.414 69 I N 0.494 121.075 120.570 0.019 0.000 2.127 69 I HA -0.332 3.838 4.170 0.000 0.000 0.241 69 I C 2.450 178.613 176.117 0.076 0.000 1.075 69 I CA 1.677 63.003 61.300 0.042 0.000 1.334 69 I CB -0.333 37.669 38.000 0.005 0.000 1.040 69 I HN 0.186 nan 8.210 nan 0.000 0.405 70 L N 0.217 121.474 121.223 0.056 0.000 2.046 70 L HA -0.143 4.197 4.340 0.000 0.000 0.208 70 L C 2.641 179.550 176.870 0.066 0.000 1.077 70 L CA 1.519 56.407 54.840 0.080 0.000 0.747 70 L CB -1.157 40.932 42.059 0.051 0.000 0.896 70 L HN 0.350 nan 8.230 nan 0.000 0.432 71 G N -0.577 108.252 108.800 0.047 0.000 2.448 71 G HA2 -0.237 3.724 3.960 0.000 0.000 0.219 71 G HA3 -0.237 3.724 3.960 0.000 0.000 0.219 71 G C 1.344 176.268 174.900 0.041 0.000 1.127 71 G CA 0.494 45.618 45.100 0.040 0.000 0.766 71 G HN 0.347 nan 8.290 nan 0.000 0.552 72 N N 0.330 119.061 118.700 0.052 0.000 2.336 72 N HA -0.003 4.737 4.740 0.000 0.000 0.189 72 N C 0.163 175.702 175.510 0.049 0.000 1.113 72 N CA -0.110 52.970 53.050 0.051 0.000 0.858 72 N CB 0.134 38.660 38.487 0.064 0.000 0.970 72 N HN 0.269 nan 8.380 nan 0.000 0.471 73 N N 1.044 119.781 118.700 0.062 0.000 2.518 73 N HA 0.123 4.863 4.740 0.000 0.000 0.283 73 N C 0.840 176.344 175.510 -0.011 0.000 1.119 73 N CA -0.200 52.890 53.050 0.068 0.000 0.983 73 N CB 1.424 39.998 38.487 0.144 0.000 1.139 73 N HN -0.001 nan 8.380 nan 0.000 0.465 74 L N 2.301 123.466 121.223 -0.097 0.000 2.509 74 L HA 0.080 4.420 4.340 0.000 0.000 0.222 74 L C 1.100 177.652 176.870 -0.529 0.000 1.123 74 L CA 0.417 55.053 54.840 -0.340 0.000 0.856 74 L CB -0.105 41.668 42.059 -0.476 0.000 0.985 74 L HN 0.590 nan 8.230 nan 0.000 0.456 75 H N -2.653 116.416 119.070 -0.002 0.000 3.440 75 H HA 0.281 4.837 4.556 0.000 0.000 0.259 75 H C 1.087 176.461 175.328 0.077 0.000 1.120 75 H CA 0.152 56.191 56.048 -0.016 0.000 1.191 75 H CB 1.010 30.746 29.762 -0.043 0.000 1.537 75 H HN 0.091 nan 8.280 nan 0.000 0.547 76 S N 0.939 116.775 115.700 0.226 0.000 2.601 76 S HA -0.001 4.469 4.470 0.000 0.000 0.244 76 S C 1.811 176.510 174.600 0.166 0.000 1.001 76 S CA 0.223 58.593 58.200 0.283 0.000 0.984 76 S CB 0.389 63.769 63.200 0.300 0.000 0.842 76 S HN 0.403 nan 8.310 nan 0.000 0.474 77 S N 1.818 117.578 115.700 0.101 0.000 2.423 77 S HA 0.010 4.480 4.470 0.000 0.000 0.231 77 S C 1.801 176.437 174.600 0.059 0.000 1.014 77 S CA 0.683 58.921 58.200 0.063 0.000 0.965 77 S CB -0.308 62.910 63.200 0.030 0.000 0.785 77 S HN 0.525 nan 8.310 nan 0.000 0.495 78 A N 1.093 123.958 122.820 0.075 0.000 2.208 78 A HA 0.266 4.586 4.320 0.000 0.000 0.209 78 A C 1.082 178.708 177.584 0.069 0.000 1.161 78 A CA 0.375 52.450 52.037 0.063 0.000 0.782 78 A CB -0.648 18.388 19.000 0.061 0.000 0.816 78 A HN 0.452 nan 8.150 nan 0.000 0.477 79 T N 1.524 116.130 114.554 0.087 0.000 2.779 79 T HA 0.198 4.548 4.350 0.000 0.000 0.296 79 T C 0.006 174.711 174.700 0.008 0.000 0.938 79 T CA -0.217 61.918 62.100 0.058 0.000 1.119 79 T CB 0.784 69.696 68.868 0.073 0.000 0.891 79 T HN 0.495 nan 8.240 nan 0.000 0.526 80 E N 3.621 123.809 120.200 -0.020 0.000 2.344 80 E HA 0.097 4.447 4.350 0.000 0.000 0.270 80 E C -0.095 176.450 176.600 -0.090 0.000 1.021 80 E CA -0.303 56.072 56.400 -0.041 0.000 0.887 80 E CB 0.495 30.172 29.700 -0.037 0.000 0.997 80 E HN 0.573 nan 8.360 nan 0.000 0.429 81 M N 7.108 126.665 119.600 -0.071 0.000 2.193 81 M HA 0.158 4.638 4.480 0.000 0.000 0.342 81 M C -0.920 175.331 176.300 -0.081 0.000 1.413 81 M CA -0.572 54.672 55.300 -0.093 0.000 1.191 81 M CB 0.188 32.755 32.600 -0.054 0.000 1.633 81 M HN 0.397 nan 8.290 nan 0.000 0.458 82 I N 6.659 127.151 120.570 -0.130 0.000 2.452 82 I HA 0.131 4.301 4.170 0.000 0.000 0.287 82 I C -0.023 176.126 176.117 0.053 0.000 1.079 82 I CA -0.175 61.111 61.300 -0.024 0.000 1.387 82 I CB 0.207 38.215 38.000 0.014 0.000 1.404 82 I HN 0.732 nan 8.210 nan 0.000 0.522 83 L N 6.127 127.382 121.223 0.053 0.000 2.319 83 L HA 0.262 4.602 4.340 0.000 0.000 0.280 83 L C 0.091 177.012 176.870 0.086 0.000 1.099 83 L CA 0.014 54.887 54.840 0.054 0.000 0.828 83 L CB 0.612 42.689 42.059 0.029 0.000 1.150 83 L HN 0.511 nan 8.230 nan 0.000 0.442 84 D N 5.594 126.044 120.400 0.083 0.000 2.473 84 D HA 0.267 4.907 4.640 0.000 0.000 0.253 84 D C -1.858 174.444 176.300 0.003 0.000 1.233 84 D CA -1.845 52.209 54.000 0.089 0.000 0.908 84 D CB 2.277 43.200 40.800 0.204 0.000 1.170 84 D HN 0.115 nan 8.370 nan 0.000 0.558 85 P HA -0.089 nan 4.420 nan 0.000 0.220 85 P C 1.728 178.986 177.300 -0.070 0.000 1.144 85 P CA 0.642 63.721 63.100 -0.034 0.000 0.800 85 P CB 0.335 32.026 31.700 -0.014 0.000 0.772 86 L N -1.656 119.546 121.223 -0.034 0.000 2.349 86 L HA -0.120 4.221 4.340 0.000 0.000 0.220 86 L C 2.083 178.782 176.870 -0.286 0.000 1.130 86 L CA 0.973 55.795 54.840 -0.029 0.000 0.791 86 L CB -0.700 41.433 42.059 0.124 0.000 0.918 86 L HN -0.001 nan 8.230 nan 0.000 0.444 87 L N -1.080 119.873 121.223 -0.449 0.000 2.607 87 L HA 0.096 4.436 4.340 0.000 0.000 0.228 87 L C 1.004 177.445 176.870 -0.716 0.000 1.123 87 L CA -0.240 54.074 54.840 -0.876 0.000 0.890 87 L CB -0.128 41.568 42.059 -0.605 0.000 1.103 87 L HN 0.118 nan 8.230 nan 0.000 0.468 88 R N 1.126 121.389 120.500 -0.396 0.000 2.698 88 R HA -0.019 4.321 4.340 0.000 0.000 0.266 88 R C 0.490 176.641 176.300 -0.250 0.000 1.026 88 R CA -0.209 55.751 56.100 -0.233 0.000 1.102 88 R CB 0.309 30.511 30.300 -0.163 0.000 0.978 88 R HN -0.060 nan 8.270 nan 0.000 0.436 89 E N 2.176 122.194 120.200 -0.303 0.000 2.459 89 E HA -0.139 4.211 4.350 0.000 0.000 0.264 89 E C -0.343 176.235 176.600 -0.038 0.000 1.055 89 E CA 0.197 56.522 56.400 -0.126 0.000 0.957 89 E CB 0.483 30.017 29.700 -0.276 0.000 0.952 89 E HN 0.335 nan 8.360 nan 0.000 0.448 90 R N 2.059 122.578 120.500 0.032 0.000 2.523 90 R HA 0.071 4.411 4.340 0.000 0.000 0.281 90 R C -0.044 176.042 176.300 -0.356 0.000 0.969 90 R CA 0.729 56.712 56.100 -0.195 0.000 1.093 90 R CB -0.002 30.076 30.300 -0.370 0.000 0.917 90 R HN 0.576 nan 8.270 nan 0.000 0.408 91 G N 3.192 111.791 108.800 -0.335 0.000 2.370 91 G HA2 0.249 4.209 3.960 0.000 0.000 0.272 91 G HA3 0.249 4.209 3.960 0.000 0.000 0.272 91 G C -0.442 174.203 174.900 -0.426 0.000 1.208 91 G CA -0.624 44.327 45.100 -0.248 0.000 0.856 91 G HN 0.675 nan 8.290 nan 0.000 0.500 92 F N 1.973 121.915 119.950 -0.012 0.000 2.668 92 F HA 0.311 4.838 4.527 0.000 0.000 0.301 92 F C 1.835 177.635 175.800 -0.001 0.000 1.106 92 F CA 0.256 58.255 58.000 -0.002 0.000 1.289 92 F CB 0.363 39.375 39.000 0.020 0.000 1.006 92 F HN 0.860 nan 8.300 nan 0.000 0.535 93 G N 1.301 110.153 108.800 0.087 0.000 2.634 93 G HA2 -0.416 3.544 3.960 0.000 0.000 0.309 93 G HA3 -0.416 3.544 3.960 0.000 0.000 0.309 93 G C 1.271 176.219 174.900 0.079 0.000 1.265 93 G CA 1.066 46.198 45.100 0.053 0.000 0.998 93 G HN 0.600 nan 8.290 nan 0.000 0.551 94 V N -1.447 118.513 119.914 0.078 0.000 2.913 94 V HA 0.326 4.446 4.120 0.000 0.000 0.260 94 V C 2.925 179.091 176.094 0.119 0.000 1.098 94 V CA 2.508 64.857 62.300 0.083 0.000 1.121 94 V CB -1.083 30.789 31.823 0.081 0.000 0.714 94 V HN 2.075 nan 8.190 nan 0.000 0.487 95 A N -0.199 122.721 122.820 0.167 0.000 2.168 95 A HA 0.049 4.369 4.320 0.000 0.000 0.215 95 A C 1.167 178.826 177.584 0.126 0.000 1.152 95 A CA 0.289 52.449 52.037 0.206 0.000 0.716 95 A CB -0.541 18.594 19.000 0.225 0.000 0.794 95 A HN 0.728 nan 8.150 nan 0.000 0.465 96 E N -1.032 119.232 120.200 0.106 0.000 2.376 96 E HA 0.367 4.717 4.350 0.000 0.000 0.266 96 E C 1.107 177.699 176.600 -0.012 0.000 1.009 96 E CA 0.484 56.917 56.400 0.055 0.000 0.902 96 E CB 0.319 30.063 29.700 0.073 0.000 0.972 96 E HN 0.509 nan 8.360 nan 0.000 0.439 97 G N 3.186 111.950 108.800 -0.060 0.000 2.258 97 G HA2 -0.228 3.732 3.960 0.000 0.000 0.233 97 G HA3 -0.228 3.732 3.960 0.000 0.000 0.233 97 G C 0.323 175.168 174.900 -0.092 0.000 1.006 97 G CA -0.396 44.633 45.100 -0.117 0.000 0.620 97 G HN 0.374 nan 8.290 nan 0.000 0.511 98 R N 1.119 121.588 120.500 -0.052 0.000 2.528 98 R HA 0.493 4.833 4.340 0.000 0.000 0.271 98 R C -2.456 173.833 176.300 -0.018 0.000 1.056 98 R CA -2.049 54.019 56.100 -0.053 0.000 1.117 98 R CB -0.087 30.186 30.300 -0.045 0.000 1.085 98 R HN 0.146 nan 8.270 nan 0.000 0.530 99 P HA 0.057 nan 4.420 nan 0.000 0.268 99 P C 0.295 177.604 177.300 0.014 0.000 1.208 99 P CA 0.001 63.105 63.100 0.006 0.000 0.777 99 P CB 0.561 32.269 31.700 0.013 0.000 0.875 100 K N 1.502 121.889 120.400 -0.022 0.000 2.103 100 K HA -0.209 4.112 4.320 0.000 0.000 0.207 100 K C 1.624 178.205 176.600 -0.033 0.000 1.048 100 K CA 1.600 57.851 56.287 -0.060 0.000 0.930 100 K CB -0.163 32.294 32.500 -0.072 0.000 0.716 100 K HN 0.546 nan 8.250 nan 0.000 0.444 101 E N -0.018 120.179 120.200 -0.005 0.000 2.160 101 E HA -0.249 4.101 4.350 0.000 0.000 0.195 101 E C 1.954 178.561 176.600 0.013 0.000 0.991 101 E CA 1.208 57.607 56.400 -0.001 0.000 0.810 101 E CB -0.195 29.510 29.700 0.009 0.000 0.742 101 E HN 0.410 nan 8.360 nan 0.000 0.466 102 H N 0.879 119.924 119.070 -0.042 0.000 2.387 102 H HA -0.133 4.423 4.556 0.000 0.000 0.299 102 H C 2.000 177.305 175.328 -0.039 0.000 1.090 102 H CA 1.273 57.299 56.048 -0.037 0.000 1.332 102 H CB -0.158 29.588 29.762 -0.026 0.000 1.386 102 H HN 0.094 nan 8.280 nan 0.000 0.516 103 L N 0.566 121.708 121.223 -0.135 0.000 2.042 103 L HA -0.144 4.196 4.340 0.000 0.000 0.210 103 L C 2.044 178.800 176.870 -0.190 0.000 1.076 103 L CA 1.848 56.601 54.840 -0.144 0.000 0.749 103 L CB -0.520 41.507 42.059 -0.052 0.000 0.893 103 L HN 0.107 nan 8.230 nan 0.000 0.432 104 K N -0.217 120.097 120.400 -0.144 0.000 2.026 104 K HA -0.131 4.189 4.320 0.000 0.000 0.208 104 K C 1.904 178.381 176.600 -0.206 0.000 1.048 104 K CA 1.554 57.756 56.287 -0.142 0.000 0.929 104 K CB -0.420 32.031 32.500 -0.082 0.000 0.713 104 K HN 0.320 nan 8.250 nan 0.000 0.439 105 N N 0.226 118.803 118.700 -0.205 0.000 2.094 105 N HA -0.164 4.576 4.740 0.000 0.000 0.191 105 N C 1.648 176.973 175.510 -0.308 0.000 1.023 105 N CA 1.542 54.468 53.050 -0.207 0.000 0.857 105 N CB -0.150 38.260 38.487 -0.130 0.000 1.013 105 N HN 0.246 nan 8.380 nan 0.000 0.426 106 M N 0.121 119.436 119.600 -0.474 0.000 2.132 106 M HA -0.018 4.462 4.480 0.000 0.000 0.263 106 M C 2.258 178.064 176.300 -0.824 0.000 1.065 106 M CA 1.294 56.283 55.300 -0.519 0.000 1.122 106 M CB -0.305 32.035 32.600 -0.432 0.000 1.365 106 M HN 0.138 nan 8.290 nan 0.000 0.411 107 A N 1.301 123.507 122.820 -1.025 0.000 1.865 107 A HA -0.209 4.111 4.320 0.000 0.000 0.217 107 A C 1.880 179.189 177.584 -0.457 0.000 1.191 107 A CA 2.171 53.607 52.037 -1.002 0.000 0.623 107 A CB -0.949 17.760 19.000 -0.486 0.000 0.826 107 A HN 0.468 nan 8.150 nan 0.000 0.444 108 N N 0.464 118.983 118.700 -0.301 0.000 2.104 108 N HA -0.114 4.626 4.740 0.000 0.000 0.190 108 N C 1.709 177.130 175.510 -0.147 0.000 1.024 108 N CA 1.643 54.589 53.050 -0.172 0.000 0.853 108 N CB -0.653 37.757 38.487 -0.128 0.000 1.008 108 N HN 0.492 nan 8.380 nan 0.000 0.424 109 A N 0.009 122.723 122.820 -0.175 0.000 2.121 109 A HA 0.206 4.526 4.320 0.000 0.000 0.218 109 A C 1.864 179.397 177.584 -0.084 0.000 1.154 109 A CA 1.418 53.388 52.037 -0.112 0.000 0.679 109 A CB -0.261 18.681 19.000 -0.098 0.000 0.795 109 A HN 0.296 nan 8.150 nan 0.000 0.458 110 A N -1.754 120.994 122.820 -0.120 0.000 2.430 110 A HA 0.467 4.787 4.320 0.000 0.000 0.243 110 A C 1.505 179.085 177.584 -0.006 0.000 1.254 110 A CA 0.845 52.869 52.037 -0.022 0.000 0.914 110 A CB -0.747 18.300 19.000 0.079 0.000 0.998 110 A HN 1.743 nan 8.150 nan 0.000 0.515 111 G N -0.433 108.343 108.800 -0.041 0.000 2.273 111 G HA2 -0.239 3.721 3.960 0.000 0.000 0.280 111 G HA3 -0.239 3.721 3.960 0.000 0.000 0.280 111 G C -0.117 174.780 174.900 -0.005 0.000 1.047 111 G CA 0.624 45.711 45.100 -0.022 0.000 0.869 111 G HN 0.641 nan 8.290 nan 0.000 0.502 112 Q N -0.554 119.237 119.800 -0.016 0.000 2.423 112 Q HA 0.616 4.956 4.340 0.000 0.000 0.278 112 Q C 0.385 176.384 176.000 -0.001 0.000 1.097 112 Q CA -0.264 55.556 55.803 0.028 0.000 0.809 112 Q CB 2.022 30.839 28.738 0.131 0.000 1.391 112 Q HN 0.611 nan 8.270 nan 0.000 0.428 113 S N -0.804 114.910 115.700 0.023 0.000 2.614 113 S HA 0.102 4.572 4.470 0.000 0.000 0.265 113 S C 1.012 175.645 174.600 0.053 0.000 1.303 113 S CA -0.602 57.607 58.200 0.015 0.000 1.000 113 S CB 0.775 63.983 63.200 0.014 0.000 0.935 113 S HN 0.836 nan 8.310 nan 0.000 0.551 114 C N 1.095 120.419 119.300 0.040 0.000 2.413 114 C HA -0.018 4.442 4.460 0.000 0.000 0.277 114 C C 2.928 177.985 174.990 0.112 0.000 1.265 114 C CA 0.722 59.790 59.018 0.083 0.000 1.752 114 C CB -1.517 26.252 27.740 0.049 0.000 1.998 114 C HN 0.942 nan 8.230 nan 0.000 0.489 115 R N 0.476 121.015 120.500 0.066 0.000 2.115 115 R HA -0.096 4.245 4.340 0.000 0.000 0.230 115 R C 1.369 177.699 176.300 0.050 0.000 1.111 115 R CA 1.310 57.438 56.100 0.047 0.000 0.976 115 R CB -0.205 30.103 30.300 0.012 0.000 0.870 115 R HN 0.529 nan 8.270 nan 0.000 0.445 116 D N -1.169 119.272 120.400 0.068 0.000 2.305 116 D HA -0.072 4.568 4.640 0.000 0.000 0.206 116 D C -0.187 176.169 176.300 0.093 0.000 0.974 116 D CA 0.605 54.643 54.000 0.063 0.000 0.871 116 D CB 0.090 40.926 40.800 0.061 0.000 0.947 116 D HN 0.076 nan 8.370 nan 0.000 0.516 117 Y N 1.044 121.347 120.300 0.005 0.000 2.304 117 Y HA 0.354 4.904 4.550 0.000 0.000 0.328 117 Y C -0.472 175.441 175.900 0.022 0.000 1.123 117 Y CA -0.080 58.025 58.100 0.008 0.000 1.218 117 Y CB 1.114 39.576 38.460 0.004 0.000 1.207 117 Y HN -0.345 nan 8.280 nan 0.000 0.495 118 T N 8.854 122.945 114.554 -0.771 0.000 2.890 118 T HA 0.326 4.676 4.350 0.000 0.000 0.295 118 T C -2.784 171.376 174.700 -0.899 0.000 0.993 118 T CA -1.361 60.375 62.100 -0.606 0.000 0.979 118 T CB 1.334 70.020 68.868 -0.303 0.000 0.967 118 T HN 0.439 nan 8.240 nan 0.000 0.441 119 P HA 0.289 nan 4.420 nan 0.000 0.272 119 P C -2.808 174.415 177.300 -0.129 0.000 1.223 119 P CA -1.765 61.193 63.100 -0.236 0.000 0.784 119 P CB -0.533 31.238 31.700 0.119 0.000 0.923 120 P HA 0.007 nan 4.420 nan 0.000 0.260 120 P C 1.078 178.367 177.300 -0.019 0.000 1.172 120 P CA 1.591 64.675 63.100 -0.028 0.000 0.760 120 P CB -0.364 31.345 31.700 0.015 0.000 0.773 121 G N 2.138 110.916 108.800 -0.037 0.000 2.148 121 G HA2 -0.156 3.804 3.960 0.000 0.000 0.254 121 G HA3 -0.156 3.804 3.960 0.000 0.000 0.254 121 G C 0.571 175.444 174.900 -0.046 0.000 0.981 121 G CA -0.132 44.949 45.100 -0.032 0.000 0.670 121 G HN 0.885 nan 8.290 nan 0.000 0.528 122 G N -0.877 107.880 108.800 -0.073 0.000 2.511 122 G HA2 0.639 4.599 3.960 0.000 0.000 0.316 122 G HA3 0.639 4.599 3.960 0.000 0.000 0.316 122 G C -0.279 174.530 174.900 -0.151 0.000 1.210 122 G CA -0.492 44.539 45.100 -0.115 0.000 0.969 122 G HN 0.403 nan 8.290 nan 0.000 0.492 123 E N -0.281 119.793 120.200 -0.210 0.000 2.242 123 E HA 0.390 4.740 4.350 0.000 0.000 0.275 123 E C 0.404 176.893 176.600 -0.185 0.000 1.002 123 E CA -0.501 55.794 56.400 -0.176 0.000 0.841 123 E CB 1.372 30.973 29.700 -0.166 0.000 1.109 123 E HN 0.581 nan 8.360 nan 0.000 0.394 124 T N -0.716 113.758 114.554 -0.133 0.000 2.828 124 T HA 0.154 4.504 4.350 0.000 0.000 0.290 124 T C 1.378 176.016 174.700 -0.103 0.000 1.019 124 T CA -0.590 61.442 62.100 -0.113 0.000 1.031 124 T CB 0.525 69.342 68.868 -0.085 0.000 1.001 124 T HN 0.416 nan 8.240 nan 0.000 0.531 125 L N 0.032 121.206 121.223 -0.081 0.000 2.012 125 L HA -0.108 4.232 4.340 0.000 0.000 0.210 125 L C 3.043 179.871 176.870 -0.070 0.000 1.073 125 L CA 1.782 56.578 54.840 -0.072 0.000 0.748 125 L CB -0.614 41.415 42.059 -0.051 0.000 0.891 125 L HN 0.772 nan 8.230 nan 0.000 0.431 126 E N 0.025 120.190 120.200 -0.058 0.000 2.118 126 E HA -0.240 4.110 4.350 0.000 0.000 0.195 126 E C 2.188 178.755 176.600 -0.054 0.000 0.992 126 E CA 1.373 57.742 56.400 -0.052 0.000 0.804 126 E CB -0.009 29.667 29.700 -0.041 0.000 0.741 126 E HN 0.443 nan 8.360 nan 0.000 0.458 127 Q N -0.778 118.988 119.800 -0.057 0.000 2.079 127 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 127 Q C 2.242 178.225 176.000 -0.028 0.000 0.974 127 Q CA 1.531 57.307 55.803 -0.046 0.000 0.840 127 Q CB 0.067 28.772 28.738 -0.055 0.000 0.898 127 Q HN 0.205 nan 8.270 nan 0.000 0.430 128 V N 1.349 121.237 119.914 -0.043 0.000 2.261 128 V HA -0.274 3.846 4.120 0.000 0.000 0.246 128 V C 2.260 178.322 176.094 -0.054 0.000 1.047 128 V CA 1.820 64.113 62.300 -0.012 0.000 1.015 128 V CB -0.599 31.189 31.823 -0.058 0.000 0.642 128 V HN 0.307 nan 8.190 nan 0.000 0.446 129 K N -0.102 120.235 120.400 -0.104 0.000 2.059 129 K HA -0.251 4.069 4.320 0.000 0.000 0.212 129 K C 2.238 178.773 176.600 -0.109 0.000 1.050 129 K CA 2.239 58.449 56.287 -0.128 0.000 0.927 129 K CB -0.413 32.019 32.500 -0.113 0.000 0.714 129 K HN 0.520 nan 8.250 nan 0.000 0.447 130 T N 0.717 115.228 114.554 -0.071 0.000 2.699 130 T HA -0.149 4.201 4.350 0.000 0.000 0.268 130 T C 1.788 176.484 174.700 -0.006 0.000 1.036 130 T CA 1.389 63.456 62.100 -0.054 0.000 1.147 130 T CB -0.160 68.685 68.868 -0.037 0.000 0.862 130 T HN 0.330 nan 8.240 nan 0.000 0.446 131 R N -0.233 120.309 120.500 0.070 0.000 2.096 131 R HA -0.043 4.297 4.340 0.000 0.000 0.235 131 R C 2.216 178.691 176.300 0.292 0.000 1.127 131 R CA 1.268 57.475 56.100 0.179 0.000 0.968 131 R CB -0.516 29.950 30.300 0.277 0.000 0.861 131 R HN 0.363 nan 8.270 nan 0.000 0.440 132 F N 2.189 122.185 119.950 0.077 0.000 2.146 132 F HA -0.105 4.422 4.527 0.000 0.000 0.298 132 F C 1.842 177.638 175.800 -0.007 0.000 1.096 132 F CA 1.389 59.426 58.000 0.062 0.000 1.275 132 F CB -0.022 38.807 39.000 -0.284 0.000 1.008 132 F HN -0.201 nan 8.300 nan 0.000 0.480 133 K N -0.357 119.888 120.400 -0.257 0.000 2.097 133 K HA -0.182 4.138 4.320 0.000 0.000 0.206 133 K C 2.098 178.526 176.600 -0.288 0.000 1.049 133 K CA 1.940 58.011 56.287 -0.360 0.000 0.933 133 K CB -0.260 32.078 32.500 -0.270 0.000 0.717 133 K HN 0.344 nan 8.250 nan 0.000 0.442 134 M N -0.332 119.177 119.600 -0.153 0.000 2.123 134 M HA -0.111 4.369 4.480 0.000 0.000 0.263 134 M C 2.071 178.276 176.300 -0.158 0.000 1.069 134 M CA 1.348 56.574 55.300 -0.124 0.000 1.133 134 M CB -0.325 32.251 32.600 -0.040 0.000 1.356 134 M HN 0.066 nan 8.290 nan 0.000 0.415 135 F N 1.263 121.087 119.950 -0.210 0.000 2.120 135 F HA -0.266 4.261 4.527 0.000 0.000 0.300 135 F C 1.927 177.455 175.800 -0.454 0.000 1.095 135 F CA 1.504 59.357 58.000 -0.245 0.000 1.249 135 F CB -0.342 38.617 39.000 -0.070 0.000 0.995 135 F HN -0.025 nan 8.300 nan 0.000 0.480 136 L N 0.869 121.650 121.223 -0.738 0.000 2.017 136 L HA -0.184 4.156 4.340 0.000 0.000 0.208 136 L C 2.518 178.699 176.870 -1.148 0.000 1.073 136 L CA 1.942 56.135 54.840 -1.079 0.000 0.745 136 L CB -1.148 40.278 42.059 -1.054 0.000 0.894 136 L HN 0.178 nan 8.230 nan 0.000 0.432 137 K N -1.508 118.452 120.400 -0.732 0.000 2.063 137 K HA -0.198 4.122 4.320 0.000 0.000 0.208 137 K C 2.383 178.746 176.600 -0.396 0.000 1.048 137 K CA 1.615 57.612 56.287 -0.484 0.000 0.928 137 K CB -0.217 32.118 32.500 -0.275 0.000 0.713 137 K HN 0.334 nan 8.250 nan 0.000 0.442 138 S N 0.490 115.924 115.700 -0.444 0.000 2.368 138 S HA -0.130 4.340 4.470 0.000 0.000 0.224 138 S C 1.918 176.208 174.600 -0.516 0.000 1.029 138 S CA 1.017 58.983 58.200 -0.390 0.000 0.988 138 S CB -0.292 62.699 63.200 -0.348 0.000 0.838 138 S HN 0.360 nan 8.310 nan 0.000 0.462 139 L N 1.040 121.740 121.223 -0.871 0.000 2.012 139 L HA 0.003 4.343 4.340 0.000 0.000 0.210 139 L C 1.971 178.630 176.870 -0.351 0.000 1.073 139 L CA 2.044 56.350 54.840 -0.890 0.000 0.748 139 L CB -1.099 40.262 42.059 -1.163 0.000 0.891 139 L HN 0.301 nan 8.230 nan 0.000 0.431 140 F N -0.171 119.556 119.950 -0.370 0.000 2.126 140 F HA -0.211 4.316 4.527 0.000 0.000 0.299 140 F C 2.751 178.492 175.800 -0.098 0.000 1.096 140 F CA 1.516 59.417 58.000 -0.165 0.000 1.255 140 F CB -1.426 37.517 39.000 -0.095 0.000 0.997 140 F HN 0.295 nan 8.300 nan 0.000 0.479 141 Q N 0.911 120.748 119.800 0.061 0.000 2.050 141 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 141 Q C 2.327 178.350 176.000 0.040 0.000 0.980 141 Q CA 1.945 57.769 55.803 0.035 0.000 0.840 141 Q CB -0.313 28.409 28.738 -0.028 0.000 0.898 141 Q HN 0.194 nan 8.270 nan 0.000 0.424 142 R N -0.667 119.815 120.500 -0.031 0.000 2.075 142 R HA -0.047 4.293 4.340 0.000 0.000 0.232 142 R C 1.918 178.230 176.300 0.020 0.000 1.126 142 R CA 1.860 57.961 56.100 0.002 0.000 0.963 142 R CB -0.386 29.927 30.300 0.021 0.000 0.858 142 R HN 0.289 nan 8.270 nan 0.000 0.435 143 M N -0.488 119.091 119.600 -0.036 0.000 2.086 143 M HA -0.075 4.406 4.480 0.000 0.000 0.261 143 M C 2.150 178.497 176.300 0.078 0.000 1.067 143 M CA 1.430 56.705 55.300 -0.041 0.000 1.116 143 M CB -1.121 31.153 32.600 -0.543 0.000 1.348 143 M HN 0.157 nan 8.290 nan 0.000 0.407 144 F N 1.325 121.265 119.950 -0.016 0.000 2.171 144 F HA -0.174 4.353 4.527 0.000 0.000 0.300 144 F C 2.292 178.089 175.800 -0.005 0.000 1.090 144 F CA 1.546 59.558 58.000 0.019 0.000 1.293 144 F CB -0.102 38.908 39.000 0.017 0.000 1.013 144 F HN 0.264 nan 8.300 nan 0.000 0.486 145 E N -0.099 120.180 120.200 0.131 0.000 2.058 145 E HA -0.240 4.110 4.350 0.000 0.000 0.194 145 E C 2.013 178.550 176.600 -0.106 0.000 0.997 145 E CA 1.825 58.246 56.400 0.034 0.000 0.801 145 E CB -0.169 29.547 29.700 0.026 0.000 0.746 145 E HN 0.580 nan 8.360 nan 0.000 0.450 146 E N -0.809 119.266 120.200 -0.209 0.000 2.230 146 E HA -0.057 4.293 4.350 0.000 0.000 0.192 146 E C 1.445 177.699 176.600 -0.577 0.000 0.987 146 E CA 0.624 56.762 56.400 -0.437 0.000 0.841 146 E CB 0.236 29.550 29.700 -0.643 0.000 0.783 146 E HN 0.413 nan 8.360 nan 0.000 0.481 147 H N -0.798 118.192 119.070 -0.134 0.000 3.255 147 H HA 0.231 4.787 4.556 0.000 0.000 0.256 147 H C 0.947 176.101 175.328 -0.290 0.000 1.049 147 H CA 0.359 56.317 56.048 -0.150 0.000 1.202 147 H CB 0.756 30.468 29.762 -0.083 0.000 1.497 147 H HN 0.009 nan 8.280 nan 0.000 0.503 148 G N 1.116 109.610 108.800 -0.511 0.000 2.528 148 G HA2 0.446 4.406 3.960 0.000 0.000 0.289 148 G HA3 0.446 4.406 3.960 0.000 0.000 0.289 148 G C -0.086 174.360 174.900 -0.757 0.000 1.192 148 G CA 0.090 44.533 45.100 -1.094 0.000 0.921 148 G HN 0.307 nan 8.290 nan 0.000 0.512 149 S N -1.412 113.964 115.700 -0.541 0.000 2.688 149 S HA 0.821 5.291 4.470 0.000 0.000 0.275 149 S C -0.149 174.506 174.600 0.093 0.000 1.175 149 S CA -0.200 57.909 58.200 -0.151 0.000 0.818 149 S CB 1.213 64.368 63.200 -0.076 0.000 1.157 149 S HN 1.566 nan 8.310 nan 0.000 0.482 161 P HA 0.244 nan 4.420 nan 0.000 0.271 161 P C -1.059 176.239 177.300 -0.004 0.000 1.216 161 P CA -0.403 62.684 63.100 -0.021 0.000 0.776 161 P CB 0.690 32.371 31.700 -0.033 0.000 0.881 162 V N 4.431 124.350 119.914 0.009 0.000 2.370 162 V HA 0.299 4.420 4.120 0.000 0.000 0.279 162 V C 0.359 176.473 176.094 0.034 0.000 1.029 162 V CA -0.357 61.952 62.300 0.015 0.000 0.870 162 V CB 0.846 32.675 31.823 0.011 0.000 0.984 162 V HN 0.414 nan 8.190 nan 0.000 0.451 163 I N 4.503 125.093 120.570 0.033 0.000 2.405 163 I HA 0.450 4.620 4.170 0.000 0.000 0.280 163 I C 0.807 176.940 176.117 0.028 0.000 1.027 163 I CA -0.204 61.126 61.300 0.049 0.000 1.161 163 I CB 1.514 39.547 38.000 0.055 0.000 1.300 163 I HN 0.672 nan 8.210 nan 0.000 0.463 164 A N 4.148 126.983 122.820 0.025 0.000 2.390 164 A HA 0.541 4.862 4.320 0.000 0.000 0.232 164 A C 1.440 179.027 177.584 0.004 0.000 1.233 164 A CA 0.301 52.345 52.037 0.011 0.000 0.907 164 A CB 0.122 19.128 19.000 0.010 0.000 0.967 164 A HN 0.977 nan 8.150 nan 0.000 0.512 165 G N -0.669 108.128 108.800 -0.004 0.000 2.149 165 G HA2 -0.180 3.780 3.960 0.000 0.000 0.235 165 G HA3 -0.180 3.780 3.960 0.000 0.000 0.235 165 G C -0.110 174.788 174.900 -0.004 0.000 1.018 165 G CA 0.472 45.559 45.100 -0.022 0.000 0.728 165 G HN 0.470 nan 8.290 nan 0.000 0.508 166 L N -1.447 119.771 121.223 -0.008 0.000 2.279 166 L HA 0.750 5.090 4.340 0.000 0.000 0.262 166 L C 1.857 178.694 176.870 -0.056 0.000 1.019 166 L CA -0.733 54.098 54.840 -0.015 0.000 0.823 166 L CB 1.403 43.445 42.059 -0.030 0.000 1.358 166 L HN 0.116 nan 8.230 nan 0.000 0.432 167 A N 0.266 122.923 122.820 -0.272 0.000 2.024 167 A HA -0.181 4.139 4.320 0.000 0.000 0.220 167 A C 1.205 178.780 177.584 -0.016 0.000 1.164 167 A CA 1.931 53.716 52.037 -0.420 0.000 0.643 167 A CB -0.592 17.836 19.000 -0.953 0.000 0.806 167 A HN 0.877 nan 8.150 nan 0.000 0.451 168 D N -0.441 119.960 120.400 0.002 0.000 2.388 168 D HA 0.078 4.718 4.640 0.000 0.000 0.221 168 D C -0.848 175.543 176.300 0.152 0.000 1.133 168 D CA -0.502 53.556 54.000 0.096 0.000 0.831 168 D CB -0.595 40.220 40.800 0.025 0.000 0.962 168 D HN 0.129 nan 8.370 nan 0.000 0.502 169 D N 1.048 121.567 120.400 0.198 0.000 2.586 169 D HA 0.274 4.914 4.640 0.000 0.000 0.234 169 D C 1.809 178.236 176.300 0.212 0.000 1.132 169 D CA 1.867 55.995 54.000 0.215 0.000 0.860 169 D CB 0.565 41.531 40.800 0.276 0.000 1.159 169 D HN 0.386 nan 8.370 nan 0.000 0.490 170 G N 1.887 110.749 108.800 0.103 0.000 2.184 170 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 170 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 170 G C 0.660 175.567 174.900 0.012 0.000 0.975 170 G CA 0.591 45.712 45.100 0.035 0.000 0.642 170 G HN 0.892 nan 8.290 nan 0.000 0.536 171 A N -0.984 121.865 122.820 0.048 0.000 2.630 171 A HA 0.615 4.935 4.320 0.000 0.000 0.287 171 A C 1.445 179.058 177.584 0.048 0.000 1.040 171 A CA 1.152 53.208 52.037 0.032 0.000 0.971 171 A CB 0.203 19.232 19.000 0.047 0.000 1.241 171 A HN 0.293 nan 8.150 nan 0.000 0.558 172 Q N 0.490 120.312 119.800 0.035 0.000 2.096 172 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 172 Q C 0.642 176.647 176.000 0.008 0.000 0.982 172 Q CA 2.118 57.933 55.803 0.020 0.000 0.850 172 Q CB -0.263 28.482 28.738 0.012 0.000 0.901 172 Q HN 0.706 nan 8.270 nan 0.000 0.422 173 N N -0.878 117.827 118.700 0.007 0.000 2.389 173 N HA 0.183 4.923 4.740 0.000 0.000 0.260 173 N C -1.532 173.982 175.510 0.006 0.000 1.191 173 N CA -0.091 52.961 53.050 0.003 0.000 0.885 173 N CB 1.374 39.861 38.487 -0.001 0.000 1.162 173 N HN -0.108 nan 8.380 nan 0.000 0.512 174 V N 2.456 122.377 119.914 0.013 0.000 2.277 174 V HA 0.229 4.349 4.120 0.000 0.000 0.269 174 V C -1.260 174.856 176.094 0.036 0.000 1.036 174 V CA -1.123 61.185 62.300 0.013 0.000 0.821 174 V CB 1.240 33.055 31.823 -0.013 0.000 1.052 174 V HN 0.170 nan 8.190 nan 0.000 0.462 175 P HA -0.010 nan 4.420 nan 0.000 0.221 175 P C 0.451 177.771 177.300 0.033 0.000 1.150 175 P CA 0.701 63.827 63.100 0.043 0.000 0.800 175 P CB 0.451 32.174 31.700 0.038 0.000 0.787 176 V N 1.366 121.275 119.914 -0.007 0.000 2.385 176 V HA 0.221 4.341 4.120 0.000 0.000 0.269 176 V C -0.281 175.859 176.094 0.078 0.000 1.043 176 V CA -0.283 61.946 62.300 -0.117 0.000 0.906 176 V CB -0.042 31.627 31.823 -0.257 0.000 0.995 176 V HN 0.191 nan 8.190 nan 0.000 0.467 177 H N 3.331 122.402 119.070 0.001 0.000 3.108 177 H HA 0.668 5.224 4.556 0.000 0.000 0.329 177 H C -0.236 175.248 175.328 0.260 0.000 0.978 177 H CA -0.399 55.758 56.048 0.183 0.000 1.413 177 H CB 1.260 31.097 29.762 0.125 0.000 1.670 177 H HN 0.805 nan 8.280 nan 0.000 0.512 178 A N 4.195 127.375 122.820 0.599 0.000 2.306 178 A HA 0.481 4.801 4.320 0.000 0.000 0.314 178 A C -1.177 176.704 177.584 0.496 0.000 1.164 178 A CA -0.627 51.712 52.037 0.504 0.000 0.822 178 A CB 0.810 20.114 19.000 0.507 0.000 1.130 178 A HN 0.539 nan 8.150 nan 0.000 0.496 179 L N 2.617 123.949 121.223 0.182 0.000 2.307 179 L HA 0.708 5.048 4.340 0.000 0.000 0.284 179 L C -0.308 176.640 176.870 0.129 0.000 1.023 179 L CA -0.317 54.464 54.840 -0.099 0.000 0.810 179 L CB 1.306 42.923 42.059 -0.736 0.000 1.231 179 L HN 0.783 nan 8.230 nan 0.000 0.423 180 M N 5.918 125.613 119.600 0.157 0.000 2.190 180 M HA 0.577 5.057 4.480 0.000 0.000 0.312 180 M C -1.843 174.476 176.300 0.032 0.000 0.990 180 M CA -0.623 54.783 55.300 0.178 0.000 0.927 180 M CB 1.489 34.246 32.600 0.262 0.000 1.571 180 M HN 0.417 nan 8.290 nan 0.000 0.427 181 V N 4.095 123.986 119.914 -0.037 0.000 2.409 181 V HA 0.645 4.765 4.120 0.000 0.000 0.291 181 V C -0.334 175.640 176.094 -0.200 0.000 1.020 181 V CA -0.157 62.080 62.300 -0.105 0.000 0.848 181 V CB 1.286 33.040 31.823 -0.115 0.000 0.990 181 V HN 1.016 nan 8.190 nan 0.000 0.430 182 S N 3.043 118.590 115.700 -0.256 0.000 3.629 182 S HA 0.646 5.116 4.470 0.000 0.000 0.319 182 S C -1.332 172.912 174.600 -0.592 0.000 1.149 182 S CA -0.519 57.441 58.200 -0.398 0.000 1.099 182 S CB 1.479 64.578 63.200 -0.169 0.000 1.433 182 S HN 0.786 nan 8.310 nan 0.000 0.736 183 H N -0.917 118.177 119.070 0.039 0.000 2.865 183 H HA 0.366 4.922 4.556 0.000 0.000 0.372 183 H C 1.109 176.519 175.328 0.136 0.000 1.173 183 H CA -0.114 55.982 56.048 0.080 0.000 1.147 183 H CB 1.305 31.107 29.762 0.066 0.000 1.805 183 H HN 0.778 nan 8.280 nan 0.000 0.553 184 G N 0.572 109.516 108.800 0.240 0.000 2.491 184 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 184 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 184 G C 1.485 176.496 174.900 0.185 0.000 1.180 184 G CA 1.269 46.476 45.100 0.179 0.000 0.774 184 G HN 0.623 nan 8.290 nan 0.000 0.562 185 A N -0.098 122.862 122.820 0.233 0.000 1.930 185 A HA 0.229 4.549 4.320 0.000 0.000 0.215 185 A C 2.169 179.842 177.584 0.148 0.000 1.176 185 A CA 1.305 53.467 52.037 0.209 0.000 0.632 185 A CB -0.478 18.720 19.000 0.329 0.000 0.819 185 A HN 0.355 nan 8.150 nan 0.000 0.445 186 F N 0.746 120.729 119.950 0.056 0.000 2.095 186 F HA -0.191 4.336 4.527 0.000 0.000 0.298 186 F C 1.964 177.710 175.800 -0.090 0.000 1.104 186 F CA 1.905 59.896 58.000 -0.015 0.000 1.232 186 F CB -0.177 38.832 39.000 0.015 0.000 0.987 186 F HN 0.179 nan 8.300 nan 0.000 0.475 187 I N -0.191 120.462 120.570 0.138 0.000 2.179 187 I HA -0.310 3.860 4.170 0.000 0.000 0.242 187 I C 2.549 178.620 176.117 -0.076 0.000 1.088 187 I CA 1.446 62.752 61.300 0.010 0.000 1.357 187 I CB -0.430 37.634 38.000 0.107 0.000 1.051 187 I HN 0.059 nan 8.210 nan 0.000 0.409 188 R N 1.468 121.968 120.500 -0.000 0.000 2.096 188 R HA -0.180 4.160 4.340 0.000 0.000 0.240 188 R C 2.107 178.379 176.300 -0.045 0.000 1.139 188 R CA 1.883 57.999 56.100 0.026 0.000 0.952 188 R CB -0.553 29.785 30.300 0.064 0.000 0.854 188 R HN 0.295 nan 8.270 nan 0.000 0.436 189 I N -0.042 120.437 120.570 -0.151 0.000 2.286 189 I HA -0.260 3.910 4.170 0.000 0.000 0.248 189 I C 2.148 178.063 176.117 -0.336 0.000 1.115 189 I CA 1.397 62.566 61.300 -0.217 0.000 1.392 189 I CB -0.213 37.629 38.000 -0.264 0.000 1.065 189 I HN 0.181 nan 8.210 nan 0.000 0.418 190 S N 0.304 115.605 115.700 -0.666 0.000 2.348 190 S HA -0.144 4.326 4.470 0.000 0.000 0.221 190 S C 2.145 176.434 174.600 -0.519 0.000 1.033 190 S CA 1.282 58.777 58.200 -1.175 0.000 1.010 190 S CB -0.346 61.797 63.200 -1.762 0.000 0.891 190 S HN 0.209 nan 8.310 nan 0.000 0.442 191 V N 1.968 121.726 119.914 -0.261 0.000 2.324 191 V HA -0.225 3.895 4.120 0.000 0.000 0.250 191 V C 2.514 178.668 176.094 0.101 0.000 1.060 191 V CA 2.004 64.287 62.300 -0.028 0.000 1.042 191 V CB -0.635 31.267 31.823 0.132 0.000 0.650 191 V HN 0.379 nan 8.190 nan 0.000 0.450 192 R N -0.769 119.829 120.500 0.164 0.000 2.081 192 R HA -0.239 4.101 4.340 0.000 0.000 0.235 192 R C 2.424 178.839 176.300 0.193 0.000 1.131 192 R CA 2.148 58.419 56.100 0.285 0.000 0.960 192 R CB -0.407 29.954 30.300 0.102 0.000 0.856 192 R HN 0.721 nan 8.270 nan 0.000 0.436 193 H N 0.366 119.459 119.070 0.039 0.000 2.353 193 H HA -0.080 4.476 4.556 0.000 0.000 0.300 193 H C 1.897 177.290 175.328 0.108 0.000 1.090 193 H CA 2.071 58.172 56.048 0.089 0.000 1.327 193 H CB -0.236 29.627 29.762 0.168 0.000 1.383 193 H HN 0.160 nan 8.280 nan 0.000 0.508 194 L N -0.782 120.442 121.223 0.001 0.000 2.046 194 L HA -0.158 4.182 4.340 0.000 0.000 0.208 194 L C 2.496 179.320 176.870 -0.078 0.000 1.077 194 L CA 1.232 56.002 54.840 -0.116 0.000 0.747 194 L CB -0.407 41.460 42.059 -0.319 0.000 0.896 194 L HN 0.227 nan 8.230 nan 0.000 0.432 195 V N -0.559 119.370 119.914 0.024 0.000 2.346 195 V HA -0.173 3.947 4.120 0.000 0.000 0.244 195 V C 2.263 178.411 176.094 0.089 0.000 1.037 195 V CA 1.574 63.918 62.300 0.073 0.000 1.029 195 V CB -0.221 31.651 31.823 0.082 0.000 0.663 195 V HN 0.410 nan 8.190 nan 0.000 0.454 196 E N -0.261 120.019 120.200 0.133 0.000 2.057 196 E HA -0.121 4.229 4.350 0.000 0.000 0.190 196 E C 1.930 178.547 176.600 0.027 0.000 0.969 196 E CA 1.141 57.606 56.400 0.108 0.000 0.812 196 E CB -0.101 29.670 29.700 0.118 0.000 0.777 196 E HN 0.535 nan 8.360 nan 0.000 0.455 197 D N 0.918 121.302 120.400 -0.026 0.000 2.091 197 D HA -0.071 4.570 4.640 0.000 0.000 0.199 197 D C 1.943 178.173 176.300 -0.116 0.000 0.980 197 D CA 0.950 54.910 54.000 -0.066 0.000 0.831 197 D CB 0.004 40.770 40.800 -0.056 0.000 0.987 197 D HN 0.114 nan 8.370 nan 0.000 0.460 198 L N 0.003 121.099 121.223 -0.213 0.000 2.592 198 L HA 0.116 4.457 4.340 0.000 0.000 0.227 198 L C 0.138 176.970 176.870 -0.064 0.000 1.127 198 L CA 0.098 54.856 54.840 -0.137 0.000 0.884 198 L CB -0.231 41.726 42.059 -0.171 0.000 1.065 198 L HN -0.015 nan 8.230 nan 0.000 0.457 199 Q N 0.366 120.138 119.800 -0.045 0.000 2.453 199 Q HA -0.219 4.121 4.340 0.000 0.000 0.294 199 Q C 0.472 176.459 176.000 -0.021 0.000 1.295 199 Q CA 0.479 56.272 55.803 -0.016 0.000 0.853 199 Q CB -2.117 26.616 28.738 -0.010 0.000 1.193 199 Q HN 0.754 nan 8.270 nan 0.000 0.461 200 C N -2.245 117.040 119.300 -0.025 0.000 2.727 200 C HA 0.370 4.830 4.460 0.000 0.000 0.401 200 C C 1.520 176.501 174.990 -0.014 0.000 1.294 200 C CA -0.922 58.080 59.018 -0.027 0.000 2.134 200 C CB 0.216 27.954 27.740 -0.004 0.000 2.724 200 C HN 0.557 nan 8.230 nan 0.000 0.677 201 C N 3.016 122.297 119.300 -0.032 0.000 2.652 201 C HA 0.524 4.984 4.460 0.000 0.000 0.412 201 C C 0.474 175.441 174.990 -0.039 0.000 1.294 201 C CA -0.268 58.728 59.018 -0.037 0.000 2.127 201 C CB -1.086 26.623 27.740 -0.051 0.000 2.691 201 C HN 0.826 nan 8.230 nan 0.000 0.615 202 L N 4.657 125.853 121.223 -0.045 0.000 2.346 202 L HA 0.546 4.886 4.340 0.000 0.000 0.274 202 L C -1.823 175.012 176.870 -0.057 0.000 1.007 202 L CA -1.242 53.561 54.840 -0.061 0.000 0.818 202 L CB 1.644 43.667 42.059 -0.060 0.000 1.284 202 L HN 0.532 nan 8.230 nan 0.000 0.424 203 P HA 0.266 nan 4.420 nan 0.000 0.284 203 P C -0.654 176.626 177.300 -0.033 0.000 1.292 203 P CA -0.489 62.584 63.100 -0.046 0.000 0.800 203 P CB 0.836 32.508 31.700 -0.046 0.000 1.188 204 A N -0.060 122.747 122.820 -0.022 0.000 1.669 204 A HA 0.034 4.354 4.320 0.000 0.000 0.233 204 A C 1.459 179.033 177.584 -0.016 0.000 1.177 204 A CA 1.147 53.176 52.037 -0.014 0.000 0.765 204 A CB -2.239 16.759 19.000 -0.005 0.000 1.163 204 A HN 1.181 nan 8.150 nan 0.000 0.276 205 G N 0.583 109.372 108.800 -0.017 0.000 2.230 205 G HA2 -0.315 3.645 3.960 0.000 0.000 0.270 205 G HA3 -0.315 3.645 3.960 0.000 0.000 0.270 205 G C 0.389 175.275 174.900 -0.024 0.000 0.987 205 G CA 0.804 45.894 45.100 -0.017 0.000 0.664 205 G HN 1.317 nan 8.290 nan 0.000 0.539 206 L N 0.008 121.211 121.223 -0.034 0.000 2.410 206 L HA 0.416 4.756 4.340 0.000 0.000 0.273 206 L C 0.859 177.693 176.870 -0.060 0.000 1.144 206 L CA 0.427 55.236 54.840 -0.052 0.000 0.863 206 L CB 0.812 42.831 42.059 -0.068 0.000 1.140 206 L HN 0.192 nan 8.230 nan 0.000 0.463 207 K N 1.990 122.351 120.400 -0.066 0.000 2.263 207 K HA 0.388 4.708 4.320 0.000 0.000 0.249 207 K C 0.661 177.194 176.600 -0.112 0.000 1.076 207 K CA -1.083 55.165 56.287 -0.065 0.000 0.884 207 K CB 1.561 34.045 32.500 -0.027 0.000 1.394 207 K HN 0.314 nan 8.250 nan 0.000 0.476 208 M N 1.318 120.873 119.600 -0.074 0.000 2.113 208 M HA -0.296 4.184 4.480 0.000 0.000 0.255 208 M C 1.826 178.097 176.300 -0.048 0.000 1.073 208 M CA 1.876 57.135 55.300 -0.068 0.000 1.091 208 M CB -1.696 30.990 32.600 0.144 0.000 1.309 208 M HN 0.734 nan 8.290 nan 0.000 0.407 209 N N 0.296 119.023 118.700 0.045 0.000 2.021 209 N HA -0.250 4.490 4.740 0.000 0.000 0.198 209 N C 1.565 177.096 175.510 0.034 0.000 1.041 209 N CA 2.197 55.295 53.050 0.080 0.000 0.862 209 N CB -0.012 38.508 38.487 0.055 0.000 1.048 209 N HN 0.411 nan 8.380 nan 0.000 0.427 210 Q N 0.403 120.186 119.800 -0.029 0.000 2.119 210 Q HA -0.044 4.296 4.340 0.000 0.000 0.201 210 Q C 2.221 178.171 176.000 -0.083 0.000 0.972 210 Q CA 1.293 57.075 55.803 -0.034 0.000 0.847 210 Q CB -0.440 28.277 28.738 -0.036 0.000 0.903 210 Q HN 0.554 nan 8.270 nan 0.000 0.433 211 V N -2.608 117.164 119.914 -0.237 0.000 2.759 211 V HA -0.087 4.033 4.120 0.000 0.000 0.256 211 V C 1.043 176.955 176.094 -0.303 0.000 1.080 211 V CA 1.282 63.379 62.300 -0.340 0.000 1.101 211 V CB -0.586 30.936 31.823 -0.503 0.000 0.698 211 V HN 0.160 nan 8.190 nan 0.000 0.477 212 F N 2.037 122.014 119.950 0.044 0.000 2.660 212 F HA 0.410 4.937 4.527 0.000 0.000 0.302 212 F C 1.534 177.356 175.800 0.037 0.000 1.103 212 F CA -0.426 57.598 58.000 0.040 0.000 1.340 212 F CB -0.782 38.236 39.000 0.031 0.000 1.048 212 F HN 0.235 nan 8.300 nan 0.000 0.551 213 S N 1.539 117.333 115.700 0.157 0.000 2.584 213 S HA 0.314 4.784 4.470 0.000 0.000 0.270 213 S C -2.473 172.192 174.600 0.109 0.000 1.346 213 S CA -1.235 57.033 58.200 0.114 0.000 1.018 213 S CB 0.361 63.604 63.200 0.072 0.000 0.899 213 S HN -0.046 nan 8.310 nan 0.000 0.542 214 P HA 0.226 nan 4.420 nan 0.000 0.278 214 P C -0.474 176.873 177.300 0.079 0.000 1.238 214 P CA -0.693 62.458 63.100 0.085 0.000 0.794 214 P CB 0.450 32.191 31.700 0.069 0.000 0.955 215 C N 5.820 125.173 119.300 0.088 0.000 2.415 215 C HA 0.426 4.886 4.460 0.000 0.000 0.369 215 C C -1.788 173.247 174.990 0.074 0.000 1.279 215 C CA -1.676 57.395 59.018 0.087 0.000 1.886 215 C CB -0.497 27.304 27.740 0.102 0.000 2.468 215 C HN 0.504 nan 8.230 nan 0.000 0.553 216 P HA 0.170 nan 4.420 nan 0.000 0.274 216 P C -0.869 176.466 177.300 0.058 0.000 1.256 216 P CA -0.160 62.967 63.100 0.045 0.000 0.795 216 P CB 0.445 32.155 31.700 0.016 0.000 1.038 217 N N 0.098 118.827 118.700 0.049 0.000 2.454 217 N HA 0.121 4.861 4.740 0.000 0.000 0.260 217 N C 0.579 176.137 175.510 0.081 0.000 1.218 217 N CA 1.348 54.432 53.050 0.057 0.000 0.904 217 N CB -0.455 38.060 38.487 0.046 0.000 1.065 217 N HN 0.667 nan 8.380 nan 0.000 0.462 218 T N -2.033 112.577 114.554 0.093 0.000 5.060 218 T HA -0.215 4.135 4.350 0.000 0.000 0.309 218 T C 0.572 175.406 174.700 0.224 0.000 1.248 218 T CA 0.569 62.758 62.100 0.148 0.000 2.322 218 T CB -2.320 66.682 68.868 0.224 0.000 1.982 218 T HN 0.685 nan 8.240 nan 0.000 0.955 219 G N 0.340 109.238 108.800 0.164 0.000 2.491 219 G HA2 0.523 4.483 3.960 0.000 0.000 0.238 219 G HA3 0.523 4.483 3.960 0.000 0.000 0.238 219 G C -0.017 174.993 174.900 0.183 0.000 1.277 219 G CA -0.565 44.642 45.100 0.179 0.000 0.851 219 G HN 0.826 nan 8.290 nan 0.000 0.573 220 I N 0.942 121.650 120.570 0.230 0.000 2.436 220 I HA 0.343 4.513 4.170 0.000 0.000 0.289 220 I C 0.006 176.385 176.117 0.436 0.000 1.010 220 I CA -0.387 61.095 61.300 0.303 0.000 1.098 220 I CB 2.153 40.356 38.000 0.338 0.000 1.266 220 I HN 0.330 nan 8.210 nan 0.000 0.434 221 S N 5.303 121.170 115.700 0.279 0.000 2.600 221 S HA 0.734 5.204 4.470 0.000 0.000 0.300 221 S C -0.731 173.719 174.600 -0.250 0.000 1.087 221 S CA -0.832 57.397 58.200 0.049 0.000 0.965 221 S CB 2.586 65.862 63.200 0.127 0.000 1.089 221 S HN 0.611 nan 8.310 nan 0.000 0.496 222 R N 0.880 120.913 120.500 -0.777 0.000 2.548 222 R HA 0.603 4.943 4.340 0.000 0.000 0.280 222 R C -2.168 173.699 176.300 -0.720 0.000 1.061 222 R CA -0.385 55.325 56.100 -0.649 0.000 0.915 222 R CB 0.873 30.578 30.300 -0.991 0.000 1.210 222 R HN 0.585 nan 8.270 nan 0.000 0.442 223 F N 4.000 123.853 119.950 -0.162 0.000 2.576 223 F HA 0.553 5.080 4.527 0.000 0.000 0.313 223 F C -0.210 175.453 175.800 -0.228 0.000 1.078 223 F CA -1.091 56.775 58.000 -0.224 0.000 0.921 223 F CB 1.844 40.691 39.000 -0.254 0.000 1.232 223 F HN 0.150 nan 8.300 nan 0.000 0.459 224 I N 2.734 123.199 120.570 -0.176 0.000 2.354 224 I HA 0.335 4.505 4.170 0.000 0.000 0.292 224 I C -0.766 175.109 176.117 -0.404 0.000 0.989 224 I CA -1.013 60.159 61.300 -0.213 0.000 1.188 224 I CB 0.840 38.739 38.000 -0.169 0.000 1.342 224 I HN 0.390 nan 8.210 nan 0.000 0.457 225 F N 3.390 123.041 119.950 -0.499 0.000 2.469 225 F HA 0.464 4.991 4.527 0.000 0.000 0.332 225 F C 0.617 176.145 175.800 -0.453 0.000 1.103 225 F CA -0.448 57.217 58.000 -0.558 0.000 0.979 225 F CB 1.987 40.380 39.000 -1.012 0.000 1.137 225 F HN 0.273 nan 8.300 nan 0.000 0.463 226 T N 5.245 119.729 114.554 -0.116 0.000 2.792 226 T HA 0.681 5.032 4.350 0.000 0.000 0.280 226 T C -0.476 174.180 174.700 -0.073 0.000 0.990 226 T CA -0.486 61.572 62.100 -0.071 0.000 0.960 226 T CB 0.768 69.590 68.868 -0.076 0.000 0.939 226 T HN 0.511 nan 8.240 nan 0.000 0.439 227 I N 1.129 121.693 120.570 -0.011 0.000 2.828 227 I HA 0.848 5.019 4.170 0.000 0.000 0.302 227 I C -0.881 175.347 176.117 0.185 0.000 1.101 227 I CA -1.088 60.197 61.300 -0.025 0.000 1.031 227 I CB 2.574 40.432 38.000 -0.237 0.000 1.231 227 I HN 0.727 nan 8.210 nan 0.000 0.427 228 H N 2.217 121.245 119.070 -0.069 0.000 2.918 228 H HA 0.534 5.090 4.556 0.000 0.000 0.303 228 H C -1.611 173.567 175.328 -0.249 0.000 1.380 228 H CA -1.413 54.588 56.048 -0.080 0.000 1.134 228 H CB 1.230 31.002 29.762 0.015 0.000 1.842 228 H HN 0.677 nan 8.280 nan 0.000 0.533 229 R N 0.865 121.008 120.500 -0.596 0.000 2.210 229 R HA 0.108 4.448 4.340 0.000 0.000 0.338 229 R C -0.440 175.416 176.300 -0.740 0.000 1.062 229 R CA -0.378 55.359 56.100 -0.605 0.000 0.902 229 R CB 0.556 30.597 30.300 -0.432 0.000 1.050 229 R HN 0.594 nan 8.270 nan 0.000 0.461 230 E N 4.472 124.331 120.200 -0.569 0.000 2.028 230 E HA -0.053 4.297 4.350 0.000 0.000 0.275 230 E C -0.588 175.890 176.600 -0.202 0.000 1.171 230 E CA -0.134 56.049 56.400 -0.362 0.000 1.186 230 E CB -0.214 29.378 29.700 -0.179 0.000 1.256 230 E HN 0.512 nan 8.360 nan 0.000 0.474 231 E N 3.331 123.418 120.200 -0.187 0.000 2.708 231 E HA -0.374 3.976 4.350 0.000 0.000 0.150 231 E C 0.044 176.574 176.600 -0.116 0.000 1.853 231 E CA 0.860 57.188 56.400 -0.120 0.000 0.643 231 E CB -1.704 27.952 29.700 -0.074 0.000 1.078 231 E HN 0.716 nan 8.360 nan 0.000 0.345 232 S N -0.172 115.447 115.700 -0.135 0.000 2.206 232 S HA -0.281 4.189 4.470 0.000 0.000 0.241 232 S C 0.162 174.683 174.600 -0.132 0.000 1.163 232 S CA 1.273 59.402 58.200 -0.118 0.000 1.532 232 S CB -1.439 61.715 63.200 -0.076 0.000 1.946 232 S HN 1.731 nan 8.310 nan 0.000 0.590 233 V N 3.383 123.213 119.914 -0.139 0.000 2.383 233 V HA 0.631 4.751 4.120 0.000 0.000 0.275 233 V C 0.103 176.097 176.094 -0.167 0.000 1.036 233 V CA -0.726 61.502 62.300 -0.119 0.000 0.889 233 V CB 1.215 32.994 31.823 -0.072 0.000 0.985 233 V HN 0.465 nan 8.190 nan 0.000 0.459 234 L N 8.559 129.698 121.223 -0.141 0.000 2.361 234 L HA 0.549 4.889 4.340 0.000 0.000 0.278 234 L C 0.489 177.365 176.870 0.010 0.000 1.113 234 L CA 0.070 54.825 54.840 -0.143 0.000 0.849 234 L CB 0.511 42.511 42.059 -0.099 0.000 1.155 234 L HN 0.803 nan 8.230 nan 0.000 0.452 235 R N 3.306 123.808 120.500 0.003 0.000 2.837 235 R HA 0.839 5.179 4.340 0.000 0.000 0.271 235 R C -1.078 175.238 176.300 0.026 0.000 0.993 235 R CA -0.888 55.270 56.100 0.096 0.000 0.931 235 R CB 1.597 31.959 30.300 0.104 0.000 1.206 235 R HN 0.473 nan 8.270 nan 0.000 0.474 236 A N 1.073 123.917 122.820 0.040 0.000 2.409 236 A HA 0.246 4.566 4.320 0.000 0.000 0.267 236 A C 0.958 178.547 177.584 0.009 0.000 1.127 236 A CA -0.138 51.881 52.037 -0.030 0.000 0.795 236 A CB 0.465 19.543 19.000 0.129 0.000 1.061 236 A HN 0.908 nan 8.150 nan 0.000 0.502 237 T N -0.071 114.451 114.554 -0.052 0.000 3.067 237 T HA 0.204 4.554 4.350 0.000 0.000 0.257 237 T C 0.709 175.364 174.700 -0.075 0.000 1.105 237 T CA 0.466 62.513 62.100 -0.088 0.000 1.104 237 T CB -0.040 68.702 68.868 -0.210 0.000 0.925 237 T HN 0.688 nan 8.240 nan 0.000 0.498 238 R N 0.127 120.581 120.500 -0.077 0.000 2.561 238 R HA 0.577 4.917 4.340 0.000 0.000 0.266 238 R C -2.176 174.041 176.300 -0.140 0.000 1.091 238 R CA -0.742 55.303 56.100 -0.092 0.000 0.927 238 R CB 1.454 31.697 30.300 -0.097 0.000 1.240 238 R HN 0.285 nan 8.270 nan 0.000 0.449 239 I N 3.385 123.854 120.570 -0.169 0.000 2.418 239 I HA 0.261 4.431 4.170 0.000 0.000 0.287 239 I C -0.736 175.256 176.117 -0.209 0.000 1.008 239 I CA -0.811 60.292 61.300 -0.328 0.000 1.104 239 I CB 2.126 39.917 38.000 -0.348 0.000 1.264 239 I HN 0.483 nan 8.210 nan 0.000 0.438 240 Q N 4.946 124.613 119.800 -0.221 0.000 2.327 240 Q HA 0.549 4.889 4.340 0.000 0.000 0.270 240 Q C -0.294 175.634 176.000 -0.121 0.000 1.022 240 Q CA -0.434 55.289 55.803 -0.132 0.000 0.773 240 Q CB 1.952 30.608 28.738 -0.137 0.000 1.251 240 Q HN 0.773 nan 8.270 nan 0.000 0.457 241 G N 1.780 110.518 108.800 -0.104 0.000 2.491 241 G HA2 0.368 4.328 3.960 0.000 0.000 0.242 241 G HA3 0.368 4.328 3.960 0.000 0.000 0.242 241 G C -0.053 174.615 174.900 -0.385 0.000 1.266 241 G CA -0.216 44.632 45.100 -0.420 0.000 0.844 241 G HN 0.585 nan 8.290 nan 0.000 0.571 242 V N 1.245 120.834 119.914 -0.542 0.000 3.054 242 V HA 0.418 4.538 4.120 0.000 0.000 0.227 242 V C 0.087 176.094 176.094 -0.146 0.000 1.252 242 V CA 1.026 63.145 62.300 -0.301 0.000 1.279 242 V CB -0.506 31.128 31.823 -0.316 0.000 1.118 242 V HN 0.774 nan 8.190 nan 0.000 0.504 243 F N -1.174 118.628 119.950 -0.246 0.000 2.668 243 F HA 0.853 5.380 4.527 0.000 0.000 0.309 243 F C -1.520 174.167 175.800 -0.188 0.000 1.117 243 F CA -1.423 56.480 58.000 -0.163 0.000 0.951 243 F CB 1.288 40.254 39.000 -0.057 0.000 1.323 243 F HN -0.234 nan 8.300 nan 0.000 0.451 244 I N 2.513 123.184 120.570 0.169 0.000 2.582 244 I HA 0.310 4.480 4.170 0.000 0.000 0.292 244 I C -0.571 175.649 176.117 0.171 0.000 1.066 244 I CA -0.802 60.553 61.300 0.091 0.000 1.053 244 I CB 1.636 39.639 38.000 0.006 0.000 1.241 244 I HN 0.830 nan 8.210 nan 0.000 0.421 245 N N 2.654 121.462 118.700 0.180 0.000 2.725 245 N HA -0.223 4.517 4.740 0.000 0.000 0.249 245 N C 0.389 175.972 175.510 0.121 0.000 1.103 245 N CA 0.604 53.739 53.050 0.141 0.000 0.707 245 N CB -1.031 37.513 38.487 0.094 0.000 1.043 245 N HN 0.643 nan 8.380 nan 0.000 0.553 246 R N 1.488 122.088 120.500 0.166 0.000 2.489 246 R HA 0.064 4.404 4.340 0.000 0.000 0.287 246 R C 1.124 177.443 176.300 0.031 0.000 1.053 246 R CA 0.460 56.579 56.100 0.033 0.000 1.036 246 R CB 0.403 30.627 30.300 -0.126 0.000 0.966 246 R HN 0.343 nan 8.270 nan 0.000 0.432 247 K N 2.066 122.422 120.400 -0.072 0.000 2.734 247 K HA 0.155 4.475 4.320 0.000 0.000 0.200 247 K C -0.395 176.003 176.600 -0.337 0.000 1.120 247 K CA -0.519 55.641 56.287 -0.211 0.000 1.067 247 K CB 0.743 33.134 32.500 -0.182 0.000 0.771 247 K HN 0.404 nan 8.250 nan 0.000 0.481 248 D N 2.247 122.498 120.400 -0.248 0.000 2.158 248 D HA -0.220 4.420 4.640 0.000 0.000 0.197 248 D C 1.689 177.854 176.300 -0.225 0.000 0.995 248 D CA 1.471 55.344 54.000 -0.212 0.000 0.846 248 D CB -0.174 40.523 40.800 -0.171 0.000 0.941 248 D HN 0.607 nan 8.370 nan 0.000 0.456 249 H N -0.092 118.770 119.070 -0.346 0.000 2.545 249 H HA 0.046 4.602 4.556 0.000 0.000 0.282 249 H C 1.212 176.483 175.328 -0.095 0.000 1.020 249 H CA 0.194 56.120 56.048 -0.203 0.000 1.243 249 H CB -0.462 29.153 29.762 -0.244 0.000 1.377 249 H HN 0.153 nan 8.280 nan 0.000 0.581 250 L N 0.000 120.856 121.223 -0.612 0.000 2.949 250 L HA 0.000 4.340 4.340 0.000 0.000 0.249 250 L CA 0.000 54.620 54.840 -0.367 0.000 0.813 250 L CB 0.000 41.826 42.059 -0.388 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502