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 1n32_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 R N 0.026 120.520 120.500 -0.010 0.000 2.128 3 R HA 0.074 4.414 4.340 -0.000 0.000 0.211 3 R C 2.012 178.306 176.300 -0.010 0.000 1.067 3 R CA 0.547 56.640 56.100 -0.012 0.000 1.010 3 R CB -0.015 30.276 30.300 -0.014 0.000 0.922 3 R HN 0.605 nan 8.270 nan 0.000 0.457 4 R N 1.146 121.642 120.500 -0.008 0.000 2.127 4 R HA -0.088 4.252 4.340 -0.000 0.000 0.219 4 R C 0.896 177.194 176.300 -0.004 0.000 1.133 4 R CA 1.581 57.678 56.100 -0.006 0.000 0.890 4 R CB -0.498 29.799 30.300 -0.005 0.000 0.804 4 R HN 0.285 nan 8.270 nan 0.000 0.443 5 R N 0.517 121.016 120.500 -0.003 0.000 2.854 5 R HA 0.419 4.759 4.340 -0.000 0.000 0.271 5 R C -0.402 175.899 176.300 0.001 0.000 0.996 5 R CA -0.852 55.248 56.100 -0.000 0.000 0.961 5 R CB 1.413 31.713 30.300 0.000 0.000 1.182 5 R HN -0.017 nan 8.270 nan 0.000 0.479 6 R N 1.618 122.120 120.500 0.003 0.000 2.446 6 R HA 0.118 4.458 4.340 -0.000 0.000 0.325 6 R C -0.192 176.110 176.300 0.003 0.000 0.997 6 R CA 0.363 56.466 56.100 0.005 0.000 1.010 6 R CB 0.174 30.479 30.300 0.008 0.000 0.946 6 R HN 0.760 nan 8.270 nan 0.000 0.422 7 A N 4.594 127.415 122.820 0.002 0.000 2.615 7 A HA -0.094 4.226 4.320 -0.000 0.000 0.230 7 A C -0.161 177.424 177.584 0.001 0.000 1.062 7 A CA 0.442 52.479 52.037 0.001 0.000 0.758 7 A CB 0.170 19.170 19.000 -0.001 0.000 0.995 7 A HN 0.817 nan 8.150 nan 0.000 0.511 8 E N 0.336 120.535 120.200 -0.000 0.000 2.283 8 E HA 0.328 4.678 4.350 -0.000 0.000 0.278 8 E C -0.716 175.883 176.600 -0.001 0.000 1.027 8 E CA -0.627 55.773 56.400 -0.000 0.000 0.843 8 E CB 1.271 30.971 29.700 -0.000 0.000 1.062 8 E HN 0.357 nan 8.360 nan 0.000 0.401 9 V N 4.634 124.547 119.914 -0.001 0.000 2.266 9 V HA -0.011 4.109 4.120 -0.000 0.000 0.240 9 V C 0.844 176.937 176.094 -0.002 0.000 1.225 9 V CA 0.088 62.386 62.300 -0.003 0.000 1.237 9 V CB -0.994 30.828 31.823 -0.002 0.000 1.343 9 V HN 0.601 nan 8.190 nan 0.000 0.496 10 R N 3.239 123.737 120.500 -0.004 0.000 2.912 10 R HA -0.124 4.216 4.340 -0.000 0.000 0.308 10 R C 0.284 176.583 176.300 -0.002 0.000 0.787 10 R CA 0.116 56.214 56.100 -0.003 0.000 1.117 10 R CB 0.102 30.398 30.300 -0.006 0.000 0.893 10 R HN 0.624 nan 8.270 nan 0.000 0.401 11 Q N 2.972 122.773 119.800 0.001 0.000 2.313 11 Q HA 0.189 4.529 4.340 -0.000 0.000 0.266 11 Q C -0.766 175.237 176.000 0.004 0.000 0.989 11 Q CA 0.075 55.880 55.803 0.004 0.000 0.890 11 Q CB 0.949 29.691 28.738 0.006 0.000 1.200 11 Q HN 0.430 nan 8.270 nan 0.000 0.396 12 L N 2.457 123.684 121.223 0.006 0.000 2.352 12 L HA 0.347 4.687 4.340 -0.000 0.000 0.269 12 L C -0.239 176.639 176.870 0.013 0.000 1.034 12 L CA -0.376 54.468 54.840 0.007 0.000 0.806 12 L CB 1.531 43.592 42.059 0.004 0.000 1.244 12 L HN 0.535 nan 8.230 nan 0.000 0.447 13 Q N 3.457 123.265 119.800 0.014 0.000 2.261 13 Q HA 0.328 4.668 4.340 -0.000 0.000 0.252 13 Q C -2.159 173.859 176.000 0.031 0.000 0.915 13 Q CA -1.750 54.066 55.803 0.022 0.000 0.915 13 Q CB 0.931 29.682 28.738 0.021 0.000 1.204 13 Q HN 0.354 nan 8.270 nan 0.000 0.421 14 P HA -0.118 nan 4.420 nan 0.000 0.269 14 P C -0.199 177.145 177.300 0.073 0.000 1.217 14 P CA -0.129 63.004 63.100 0.055 0.000 0.783 14 P CB 0.722 32.455 31.700 0.055 0.000 0.898 15 D N 1.578 122.040 120.400 0.103 0.000 2.425 15 D HA -0.026 4.614 4.640 -0.000 0.000 0.247 15 D C 1.348 177.746 176.300 0.162 0.000 1.147 15 D CA -0.294 53.801 54.000 0.158 0.000 0.879 15 D CB 0.722 41.659 40.800 0.228 0.000 1.179 15 D HN 0.065 nan 8.370 nan 0.000 0.456 16 L N 4.129 125.450 121.223 0.163 0.000 2.083 16 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 16 L C 2.268 179.170 176.870 0.052 0.000 1.083 16 L CA 0.921 55.817 54.840 0.094 0.000 0.752 16 L CB -1.053 41.054 42.059 0.079 0.000 0.899 16 L HN 0.411 nan 8.230 nan 0.000 0.433 17 V N -2.506 117.471 119.914 0.104 0.000 3.052 17 V HA -0.137 3.983 4.120 -0.000 0.000 0.254 17 V C 1.513 177.526 176.094 -0.135 0.000 1.100 17 V CA 0.906 63.171 62.300 -0.059 0.000 1.112 17 V CB -0.321 31.366 31.823 -0.225 0.000 0.738 17 V HN 0.313 nan 8.190 nan 0.000 0.469 18 Y N -0.517 119.849 120.300 0.110 0.000 2.448 18 Y HA 0.484 5.034 4.550 -0.000 0.000 0.257 18 Y C 1.839 177.785 175.900 0.076 0.000 1.089 18 Y CA 0.159 58.318 58.100 0.099 0.000 1.245 18 Y CB 0.676 39.222 38.460 0.144 0.000 1.282 18 Y HN 0.200 nan 8.280 nan 0.000 0.529 19 G N 1.410 110.330 108.800 0.199 0.000 2.198 19 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 19 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 19 G C -0.493 174.485 174.900 0.130 0.000 1.025 19 G CA 0.601 45.777 45.100 0.127 0.000 0.769 19 G HN 0.307 nan 8.290 nan 0.000 0.507 20 D N -0.998 119.496 120.400 0.157 0.000 2.248 20 D HA 0.572 5.213 4.640 -0.000 0.000 0.246 20 D C 1.613 177.962 176.300 0.083 0.000 1.027 20 D CA 0.019 54.092 54.000 0.122 0.000 0.853 20 D CB 1.858 42.745 40.800 0.144 0.000 1.243 20 D HN 0.471 nan 8.370 nan 0.000 0.462 21 V N 2.001 121.956 119.914 0.068 0.000 2.878 21 V HA 0.020 4.140 4.120 -0.000 0.000 0.250 21 V C 2.139 178.263 176.094 0.049 0.000 1.075 21 V CA 0.481 62.809 62.300 0.047 0.000 1.096 21 V CB -0.701 31.145 31.823 0.038 0.000 0.724 21 V HN 0.489 nan 8.190 nan 0.000 0.467 22 L N 0.827 122.100 121.223 0.083 0.000 2.046 22 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 22 L C 2.459 179.426 176.870 0.162 0.000 1.077 22 L CA 2.085 57.007 54.840 0.136 0.000 0.747 22 L CB -0.604 41.563 42.059 0.179 0.000 0.896 22 L HN 0.173 nan 8.230 nan 0.000 0.432 23 V N -0.585 119.351 119.914 0.035 0.000 2.287 23 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 23 V C 2.472 178.385 176.094 -0.301 0.000 1.053 23 V CA 2.308 64.397 62.300 -0.352 0.000 1.027 23 V CB -1.368 30.224 31.823 -0.384 0.000 0.646 23 V HN 0.562 nan 8.190 nan 0.000 0.447 24 T N 0.627 115.100 114.554 -0.135 0.000 2.635 24 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 24 T C 2.108 176.752 174.700 -0.093 0.000 1.040 24 T CA 1.928 63.964 62.100 -0.106 0.000 1.156 24 T CB -0.657 68.191 68.868 -0.033 0.000 0.863 24 T HN 0.595 nan 8.240 nan 0.000 0.430 25 A N 1.356 124.160 122.820 -0.027 0.000 1.884 25 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 25 A C 2.054 179.637 177.584 -0.002 0.000 1.197 25 A CA 2.106 54.142 52.037 -0.001 0.000 0.637 25 A CB -1.241 17.785 19.000 0.043 0.000 0.827 25 A HN 0.486 nan 8.150 nan 0.000 0.450 26 F N 0.561 120.442 119.950 -0.116 0.000 2.171 26 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 26 F C 1.997 177.647 175.800 -0.250 0.000 1.090 26 F CA 1.535 59.459 58.000 -0.127 0.000 1.293 26 F CB -0.162 38.790 39.000 -0.080 0.000 1.013 26 F HN 0.211 nan 8.300 nan 0.000 0.486 27 I N 0.084 120.451 120.570 -0.338 0.000 2.252 27 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 27 I C 1.992 177.950 176.117 -0.266 0.000 1.102 27 I CA 1.115 62.190 61.300 -0.376 0.000 1.385 27 I CB -0.711 37.094 38.000 -0.326 0.000 1.064 27 I HN 0.159 nan 8.210 nan 0.000 0.414 28 N N 1.227 119.814 118.700 -0.187 0.000 2.120 28 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 28 N C 1.729 177.148 175.510 -0.151 0.000 1.024 28 N CA 1.125 54.095 53.050 -0.134 0.000 0.852 28 N CB -0.253 38.181 38.487 -0.088 0.000 1.003 28 N HN 0.271 nan 8.380 nan 0.000 0.424 29 K N 1.063 121.346 120.400 -0.195 0.000 2.209 29 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 29 K C 2.086 178.551 176.600 -0.225 0.000 1.048 29 K CA 0.410 56.582 56.287 -0.192 0.000 0.940 29 K CB -0.281 32.097 32.500 -0.203 0.000 0.729 29 K HN 0.340 nan 8.250 nan 0.000 0.451 30 I N 0.676 121.058 120.570 -0.313 0.000 2.333 30 I HA -0.092 4.078 4.170 -0.000 0.000 0.246 30 I C 1.550 177.578 176.117 -0.149 0.000 1.106 30 I CA 0.008 61.154 61.300 -0.258 0.000 1.411 30 I CB -0.129 37.689 38.000 -0.304 0.000 1.082 30 I HN 0.152 nan 8.210 nan 0.000 0.420 31 M N 3.222 122.740 119.600 -0.136 0.000 2.251 31 M HA 0.037 4.517 4.480 -0.000 0.000 0.343 31 M C 0.054 176.314 176.300 -0.066 0.000 1.245 31 M CA 0.765 56.014 55.300 -0.085 0.000 1.061 31 M CB 0.263 32.819 32.600 -0.074 0.000 1.723 31 M HN 0.172 nan 8.290 nan 0.000 0.449 32 R N 2.233 122.706 120.500 -0.046 0.000 2.651 32 R HA 0.464 4.804 4.340 -0.000 0.000 0.278 32 R C -1.092 175.194 176.300 -0.024 0.000 1.010 32 R CA -0.685 55.395 56.100 -0.034 0.000 0.896 32 R CB 0.970 31.252 30.300 -0.030 0.000 1.211 32 R HN 0.799 nan 8.270 nan 0.000 0.456 33 D N 1.045 121.433 120.400 -0.020 0.000 3.012 33 D HA -0.137 4.503 4.640 -0.000 0.000 0.222 33 D C 0.599 176.890 176.300 -0.014 0.000 1.167 33 D CA 2.077 56.068 54.000 -0.014 0.000 0.854 33 D CB -1.116 39.677 40.800 -0.011 0.000 1.107 33 D HN 1.186 nan 8.370 nan 0.000 0.421 34 G N 0.377 109.166 108.800 -0.018 0.000 2.371 34 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.299 34 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.299 34 G C 0.033 174.926 174.900 -0.013 0.000 1.014 34 G CA 0.595 45.685 45.100 -0.017 0.000 1.097 34 G HN 0.459 nan 8.290 nan 0.000 0.512 35 K N -0.089 120.302 120.400 -0.015 0.000 2.533 35 K HA 0.273 4.593 4.320 -0.000 0.000 0.207 35 K C 1.259 177.853 176.600 -0.010 0.000 1.052 35 K CA -0.600 55.682 56.287 -0.008 0.000 1.030 35 K CB 1.140 33.635 32.500 -0.007 0.000 1.522 35 K HN 0.246 nan 8.250 nan 0.000 0.543 36 K N 1.375 121.770 120.400 -0.007 0.000 2.209 36 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 36 K C 1.264 177.872 176.600 0.014 0.000 1.048 36 K CA 1.261 57.545 56.287 -0.006 0.000 0.940 36 K CB 0.141 32.640 32.500 -0.001 0.000 0.729 36 K HN 0.430 nan 8.250 nan 0.000 0.451 37 N N 0.313 119.027 118.700 0.024 0.000 2.022 37 N HA -0.185 4.555 4.740 -0.000 0.000 0.195 37 N C 1.794 177.331 175.510 0.045 0.000 1.063 37 N CA 1.227 54.303 53.050 0.043 0.000 0.851 37 N CB -0.129 38.379 38.487 0.036 0.000 1.050 37 N HN 0.076 nan 8.380 nan 0.000 0.425 38 L N 1.105 122.345 121.223 0.028 0.000 2.197 38 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 38 L C 1.896 178.775 176.870 0.015 0.000 1.095 38 L CA 1.775 56.630 54.840 0.024 0.000 0.764 38 L CB -0.785 41.281 42.059 0.011 0.000 0.897 38 L HN 0.175 nan 8.230 nan 0.000 0.436 39 A N -0.015 122.805 122.820 -0.001 0.000 1.840 39 A HA 0.098 4.418 4.320 -0.000 0.000 0.214 39 A C 2.537 180.105 177.584 -0.027 0.000 1.198 39 A CA 1.818 53.836 52.037 -0.032 0.000 0.608 39 A CB -1.389 17.577 19.000 -0.057 0.000 0.839 39 A HN 0.624 nan 8.150 nan 0.000 0.443 40 A N -0.383 122.433 122.820 -0.007 0.000 1.917 40 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 40 A C 2.232 179.852 177.584 0.060 0.000 1.182 40 A CA 1.933 53.966 52.037 -0.007 0.000 0.633 40 A CB -0.564 18.524 19.000 0.145 0.000 0.819 40 A HN 0.547 nan 8.150 nan 0.000 0.448 41 R N -0.597 119.988 120.500 0.142 0.000 2.127 41 R HA -0.160 4.180 4.340 -0.000 0.000 0.228 41 R C 2.071 178.437 176.300 0.111 0.000 1.125 41 R CA 2.080 58.283 56.100 0.172 0.000 0.904 41 R CB -0.668 29.695 30.300 0.103 0.000 0.831 41 R HN 0.586 nan 8.270 nan 0.000 0.431 42 I N 0.061 120.667 120.570 0.059 0.000 2.141 42 I HA -0.415 3.755 4.170 -0.000 0.000 0.243 42 I C 2.335 178.477 176.117 0.042 0.000 1.035 42 I CA 1.864 63.188 61.300 0.039 0.000 1.302 42 I CB -0.526 37.489 38.000 0.025 0.000 1.006 42 I HN 0.260 nan 8.210 nan 0.000 0.413 43 F N 1.034 120.905 119.950 -0.132 0.000 2.095 43 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 43 F C 2.428 178.134 175.800 -0.156 0.000 1.104 43 F CA 1.606 59.497 58.000 -0.181 0.000 1.232 43 F CB -0.810 37.964 39.000 -0.375 0.000 0.987 43 F HN 0.006 nan 8.300 nan 0.000 0.475 44 Y N 0.345 120.584 120.300 -0.102 0.000 2.181 44 Y HA -0.248 4.302 4.550 -0.000 0.000 0.288 44 Y C 2.350 178.144 175.900 -0.176 0.000 1.146 44 Y CA 0.964 58.958 58.100 -0.178 0.000 1.164 44 Y CB -0.584 37.894 38.460 0.031 0.000 0.982 44 Y HN 0.036 nan 8.280 nan 0.000 0.515 45 D N 0.031 120.460 120.400 0.049 0.000 2.182 45 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 45 D C 2.154 178.412 176.300 -0.069 0.000 0.986 45 D CA 1.273 55.274 54.000 0.001 0.000 0.847 45 D CB -0.421 40.384 40.800 0.009 0.000 0.942 45 D HN 0.358 nan 8.370 nan 0.000 0.467 46 A N 0.003 122.740 122.820 -0.138 0.000 1.933 46 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 46 A C 2.384 179.842 177.584 -0.210 0.000 1.175 46 A CA 1.204 53.141 52.037 -0.167 0.000 0.628 46 A CB -0.868 18.036 19.000 -0.161 0.000 0.814 46 A HN 0.373 nan 8.150 nan 0.000 0.444 47 C N -0.370 118.731 119.300 -0.332 0.000 2.440 47 C HA -0.024 4.436 4.460 -0.000 0.000 0.278 47 C C 2.614 177.558 174.990 -0.077 0.000 1.295 47 C CA 1.027 59.897 59.018 -0.247 0.000 1.738 47 C CB -0.708 26.874 27.740 -0.263 0.000 1.987 47 C HN 0.484 nan 8.230 nan 0.000 0.492 48 K N 0.995 121.368 120.400 -0.045 0.000 2.148 48 K HA 0.056 4.376 4.320 -0.000 0.000 0.204 48 K C 1.631 178.223 176.600 -0.013 0.000 1.050 48 K CA 1.129 57.410 56.287 -0.010 0.000 0.942 48 K CB -0.452 32.048 32.500 -0.001 0.000 0.724 48 K HN 0.562 nan 8.250 nan 0.000 0.446 49 I N 0.648 121.200 120.570 -0.031 0.000 2.500 49 I HA -0.126 4.044 4.170 -0.000 0.000 0.252 49 I C 1.794 177.915 176.117 0.007 0.000 1.142 49 I CA 0.705 61.994 61.300 -0.018 0.000 1.451 49 I CB -0.113 37.856 38.000 -0.052 0.000 1.093 49 I HN -0.013 nan 8.210 nan 0.000 0.430 50 I N 0.451 121.019 120.570 -0.005 0.000 3.334 50 I HA -0.163 4.007 4.170 -0.000 0.000 0.282 50 I C 2.199 178.330 176.117 0.023 0.000 1.313 50 I CA 0.422 61.733 61.300 0.018 0.000 1.396 50 I CB -0.208 37.794 38.000 0.003 0.000 1.054 50 I HN 0.340 nan 8.210 nan 0.000 0.495 51 Q N 0.625 120.436 119.800 0.018 0.000 2.252 51 Q HA 0.006 4.346 4.340 -0.000 0.000 0.195 51 Q C 1.755 177.768 176.000 0.022 0.000 0.974 51 Q CA 0.877 56.693 55.803 0.022 0.000 0.846 51 Q CB -0.193 28.557 28.738 0.019 0.000 0.943 51 Q HN 0.434 nan 8.270 nan 0.000 0.516 52 E N 0.662 120.874 120.200 0.020 0.000 2.448 52 E HA -0.188 4.162 4.350 -0.000 0.000 0.203 52 E C 0.812 177.429 176.600 0.029 0.000 1.046 52 E CA 0.833 57.246 56.400 0.021 0.000 0.871 52 E CB 0.210 29.921 29.700 0.020 0.000 0.790 52 E HN -0.016 nan 8.360 nan 0.000 0.545 53 K N -1.068 119.353 120.400 0.035 0.000 2.502 53 K HA 0.142 4.462 4.320 -0.000 0.000 0.211 53 K C -0.376 176.244 176.600 0.033 0.000 1.259 53 K CA 0.404 56.715 56.287 0.041 0.000 0.983 53 K CB 1.643 34.184 32.500 0.067 0.000 1.054 53 K HN -0.160 nan 8.250 nan 0.000 0.572 54 T N -0.734 113.839 114.554 0.030 0.000 2.921 54 T HA 0.348 4.698 4.350 -0.000 0.000 0.297 54 T C 0.634 175.349 174.700 0.024 0.000 1.013 54 T CA -0.753 61.363 62.100 0.027 0.000 0.990 54 T CB 1.854 70.740 68.868 0.030 0.000 1.023 54 T HN 0.132 nan 8.240 nan 0.000 0.447 55 G N 1.896 110.709 108.800 0.021 0.000 3.061 55 G HA2 0.085 4.045 3.960 -0.000 0.000 0.208 55 G HA3 0.085 4.045 3.960 -0.000 0.000 0.208 55 G C 0.299 175.214 174.900 0.024 0.000 1.175 55 G CA 0.131 45.243 45.100 0.020 0.000 0.812 55 G HN 0.609 nan 8.290 nan 0.000 0.523 56 Q N 0.234 120.051 119.800 0.028 0.000 2.226 56 Q HA 0.338 4.678 4.340 -0.000 0.000 0.256 56 Q C -0.581 175.446 176.000 0.045 0.000 0.962 56 Q CA -0.605 55.218 55.803 0.034 0.000 0.887 56 Q CB 1.682 30.439 28.738 0.031 0.000 1.282 56 Q HN 0.293 nan 8.270 nan 0.000 0.449 57 E N 3.116 123.351 120.200 0.058 0.000 2.344 57 E HA -0.021 4.329 4.350 -0.000 0.000 0.270 57 E C -1.541 175.111 176.600 0.087 0.000 1.021 57 E CA -1.457 54.995 56.400 0.086 0.000 0.887 57 E CB 0.577 30.343 29.700 0.110 0.000 0.997 57 E HN 0.414 nan 8.360 nan 0.000 0.429 58 P HA -0.259 nan 4.420 nan 0.000 0.214 58 P C 1.514 178.830 177.300 0.028 0.000 1.169 58 P CA 1.121 64.237 63.100 0.027 0.000 0.908 58 P CB 0.157 31.848 31.700 -0.015 0.000 0.791 59 L N -0.274 120.958 121.223 0.016 0.000 2.089 59 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 59 L C 2.496 179.441 176.870 0.125 0.000 1.079 59 L CA 2.090 56.947 54.840 0.029 0.000 0.758 59 L CB -1.158 40.956 42.059 0.092 0.000 0.891 59 L HN -0.182 nan 8.230 nan 0.000 0.433 60 K N -0.747 119.714 120.400 0.102 0.000 2.032 60 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 60 K C 2.052 178.684 176.600 0.053 0.000 1.048 60 K CA 1.706 58.037 56.287 0.072 0.000 0.927 60 K CB -0.657 31.880 32.500 0.061 0.000 0.712 60 K HN 0.312 nan 8.250 nan 0.000 0.441 61 V N 1.389 121.338 119.914 0.059 0.000 2.233 61 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 61 V C 2.198 178.319 176.094 0.044 0.000 1.050 61 V CA 1.994 64.321 62.300 0.044 0.000 1.010 61 V CB -0.676 31.175 31.823 0.048 0.000 0.637 61 V HN 0.167 nan 8.190 nan 0.000 0.444 62 F N 1.588 121.486 119.950 -0.087 0.000 2.024 62 F HA -0.282 4.245 4.527 -0.000 0.000 0.296 62 F C 2.530 178.257 175.800 -0.122 0.000 1.137 62 F CA 2.125 60.041 58.000 -0.138 0.000 1.200 62 F CB -0.605 38.314 39.000 -0.135 0.000 0.954 62 F HN -0.007 nan 8.300 nan 0.000 0.497 63 K N -0.098 120.189 120.400 -0.188 0.000 2.032 63 K HA -0.311 4.009 4.320 -0.000 0.000 0.218 63 K C 2.043 178.506 176.600 -0.229 0.000 1.054 63 K CA 2.143 58.277 56.287 -0.256 0.000 0.941 63 K CB -1.067 31.401 32.500 -0.053 0.000 0.720 63 K HN 0.386 nan 8.250 nan 0.000 0.449 64 Q N 0.495 120.220 119.800 -0.124 0.000 2.170 64 Q HA -0.041 4.299 4.340 -0.000 0.000 0.203 64 Q C 1.849 177.782 176.000 -0.112 0.000 0.976 64 Q CA 1.736 57.485 55.803 -0.091 0.000 0.858 64 Q CB -0.314 28.398 28.738 -0.042 0.000 0.907 64 Q HN 0.339 nan 8.270 nan 0.000 0.433 65 A N -0.787 121.944 122.820 -0.148 0.000 1.877 65 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 65 A C 2.254 179.742 177.584 -0.160 0.000 1.186 65 A CA 1.656 53.616 52.037 -0.129 0.000 0.620 65 A CB -0.935 17.992 19.000 -0.123 0.000 0.822 65 A HN 0.249 nan 8.150 nan 0.000 0.443 66 V N 0.065 119.792 119.914 -0.310 0.000 2.255 66 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 66 V C 2.566 178.578 176.094 -0.137 0.000 1.051 66 V CA 2.489 64.630 62.300 -0.266 0.000 1.018 66 V CB -0.862 30.696 31.823 -0.441 0.000 0.641 66 V HN 0.698 nan 8.190 nan 0.000 0.445 67 E N 0.717 120.832 120.200 -0.141 0.000 2.233 67 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 67 E C 1.845 178.422 176.600 -0.037 0.000 1.004 67 E CA 1.639 57.992 56.400 -0.078 0.000 0.819 67 E CB -0.256 29.401 29.700 -0.072 0.000 0.738 67 E HN 0.631 nan 8.360 nan 0.000 0.478 68 N N -1.040 117.640 118.700 -0.033 0.000 2.395 68 N HA -0.038 4.702 4.740 -0.000 0.000 0.175 68 N C 1.163 176.691 175.510 0.031 0.000 1.029 68 N CA 0.974 54.021 53.050 -0.004 0.000 0.897 68 N CB 0.322 38.803 38.487 -0.010 0.000 0.991 68 N HN 0.097 nan 8.380 nan 0.000 0.441 69 V N 0.784 120.730 119.914 0.052 0.000 3.630 69 V HA 0.064 4.184 4.120 -0.000 0.000 0.273 69 V C 0.605 176.840 176.094 0.234 0.000 1.248 69 V CA 0.412 62.799 62.300 0.146 0.000 1.170 69 V CB -0.741 31.191 31.823 0.181 0.000 0.899 69 V HN 0.076 nan 8.190 nan 0.000 0.457 70 K N 3.243 123.718 120.400 0.126 0.000 2.285 70 K HA 0.287 4.607 4.320 -0.000 0.000 0.286 70 K C -2.483 174.202 176.600 0.141 0.000 1.072 70 K CA -1.594 54.760 56.287 0.113 0.000 0.913 70 K CB 1.066 33.581 32.500 0.026 0.000 1.067 70 K HN 0.179 nan 8.250 nan 0.000 0.479 71 P HA 0.105 nan 4.420 nan 0.000 0.285 71 P C -0.661 176.696 177.300 0.095 0.000 1.259 71 P CA -0.371 62.846 63.100 0.194 0.000 0.794 71 P CB 0.991 32.905 31.700 0.356 0.000 0.940 72 R N 1.870 122.406 120.500 0.060 0.000 2.362 72 R HA 0.382 4.722 4.340 -0.000 0.000 0.227 72 R C 0.340 176.650 176.300 0.017 0.000 0.905 72 R CA -0.059 56.057 56.100 0.027 0.000 1.067 72 R CB 0.229 30.537 30.300 0.014 0.000 1.078 72 R HN 0.322 nan 8.270 nan 0.000 0.516 73 M N 1.659 121.277 119.600 0.029 0.000 2.365 73 M HA 0.290 4.770 4.480 -0.000 0.000 0.287 73 M C -1.392 174.930 176.300 0.037 0.000 1.154 73 M CA -0.658 54.650 55.300 0.013 0.000 0.941 73 M CB 2.642 35.242 32.600 -0.001 0.000 1.704 73 M HN 0.227 nan 8.290 nan 0.000 0.479 74 E N 1.158 121.373 120.200 0.026 0.000 2.433 74 E HA 0.762 5.112 4.350 -0.000 0.000 0.278 74 E C -1.761 174.857 176.600 0.031 0.000 0.976 74 E CA -0.961 55.471 56.400 0.053 0.000 0.793 74 E CB 2.202 31.955 29.700 0.089 0.000 1.311 74 E HN 0.312 nan 8.360 nan 0.000 0.460 75 V N 1.231 121.179 119.914 0.056 0.000 2.539 75 V HA 0.513 4.633 4.120 -0.000 0.000 0.292 75 V C -0.288 175.858 176.094 0.087 0.000 1.045 75 V CA -0.373 61.965 62.300 0.064 0.000 0.945 75 V CB 1.180 33.052 31.823 0.081 0.000 0.993 75 V HN 0.585 nan 8.190 nan 0.000 0.464 76 R N 2.607 123.168 120.500 0.102 0.000 2.574 76 R HA 0.503 4.843 4.340 -0.000 0.000 0.288 76 R C -0.574 175.873 176.300 0.245 0.000 1.004 76 R CA -0.486 55.719 56.100 0.176 0.000 0.895 76 R CB 2.136 32.558 30.300 0.203 0.000 1.191 76 R HN 0.710 nan 8.270 nan 0.000 0.444 77 S N 1.639 117.472 115.700 0.221 0.000 2.589 77 S HA 0.320 4.790 4.470 -0.000 0.000 0.265 77 S C -0.096 174.649 174.600 0.242 0.000 1.342 77 S CA -0.234 58.083 58.200 0.194 0.000 1.005 77 S CB 0.602 63.867 63.200 0.108 0.000 0.909 77 S HN 0.528 nan 8.310 nan 0.000 0.555 78 R N 1.033 121.627 120.500 0.157 0.000 3.119 78 R HA 0.107 4.447 4.340 -0.000 0.000 0.294 78 R C -1.285 174.993 176.300 -0.037 0.000 1.267 78 R CA -0.331 55.825 56.100 0.093 0.000 1.078 78 R CB 0.510 30.988 30.300 0.297 0.000 1.320 78 R HN 0.628 nan 8.270 nan 0.000 0.380 79 R N 1.928 122.362 120.500 -0.110 0.000 2.623 79 R HA 0.220 4.560 4.340 -0.000 0.000 0.271 79 R C -0.376 175.797 176.300 -0.211 0.000 1.043 79 R CA 0.379 56.371 56.100 -0.180 0.000 1.083 79 R CB 0.940 31.153 30.300 -0.145 0.000 0.974 79 R HN 0.280 nan 8.270 nan 0.000 0.436 80 V N 1.535 121.285 119.914 -0.274 0.000 3.138 80 V HA 0.267 4.387 4.120 -0.000 0.000 0.307 80 V C 0.045 176.028 176.094 -0.185 0.000 0.985 80 V CA -0.131 62.032 62.300 -0.228 0.000 1.291 80 V CB 1.275 32.950 31.823 -0.248 0.000 0.933 80 V HN 1.080 nan 8.190 nan 0.000 0.504 81 G N 0.889 109.601 108.800 -0.147 0.000 2.754 81 G HA2 0.313 4.273 3.960 -0.000 0.000 0.215 81 G HA3 0.313 4.273 3.960 -0.000 0.000 0.215 81 G C 1.068 175.900 174.900 -0.114 0.000 1.121 81 G CA 0.426 45.467 45.100 -0.099 0.000 0.954 81 G HN 2.026 nan 8.290 nan 0.000 0.511 82 G N -0.792 107.937 108.800 -0.117 0.000 2.530 82 G HA2 0.093 4.053 3.960 -0.000 0.000 0.247 82 G HA3 0.093 4.053 3.960 -0.000 0.000 0.247 82 G C 0.989 175.804 174.900 -0.142 0.000 1.067 82 G CA 1.628 46.666 45.100 -0.103 0.000 0.650 82 G HN 2.439 nan 8.290 nan 0.000 0.531 83 A N 1.091 123.775 122.820 -0.225 0.000 2.258 83 A HA 0.619 4.939 4.320 -0.000 0.000 0.316 83 A C 0.148 177.366 177.584 -0.610 0.000 1.279 83 A CA -0.028 51.812 52.037 -0.328 0.000 0.876 83 A CB 0.354 19.192 19.000 -0.271 0.000 1.170 83 A HN 0.741 nan 8.150 nan 0.000 0.520 84 N N 3.092 121.558 118.700 -0.390 0.000 2.414 84 N HA 0.259 4.999 4.740 -0.000 0.000 0.256 84 N C -1.127 174.234 175.510 -0.248 0.000 1.029 84 N CA -0.047 52.804 53.050 -0.332 0.000 0.948 84 N CB 0.558 38.965 38.487 -0.132 0.000 1.102 84 N HN 0.567 nan 8.380 nan 0.000 0.496 85 Y N 0.071 120.361 120.300 -0.017 0.000 2.320 85 Y HA 0.120 4.670 4.550 -0.000 0.000 0.324 85 Y C 0.950 176.893 175.900 0.072 0.000 1.190 85 Y CA -1.105 56.951 58.100 -0.073 0.000 1.215 85 Y CB 1.127 39.382 38.460 -0.341 0.000 1.221 85 Y HN 0.220 nan 8.280 nan 0.000 0.486 86 Q N 2.679 122.666 119.800 0.312 0.000 2.431 86 Q HA 0.147 4.487 4.340 -0.000 0.000 0.234 86 Q C -0.761 175.395 176.000 0.260 0.000 1.203 86 Q CA -0.191 55.763 55.803 0.253 0.000 0.902 86 Q CB 0.425 29.294 28.738 0.219 0.000 1.455 86 Q HN 0.412 nan 8.270 nan 0.000 0.515 87 V N 6.418 126.466 119.914 0.223 0.000 2.455 87 V HA 0.186 4.306 4.120 -0.000 0.000 0.273 87 V C -1.804 174.303 176.094 0.023 0.000 1.045 87 V CA -1.341 61.045 62.300 0.143 0.000 0.976 87 V CB 0.911 32.830 31.823 0.161 0.000 0.993 87 V HN 0.516 nan 8.190 nan 0.000 0.475 88 P HA 0.416 nan 4.420 nan 0.000 0.287 88 P C -0.879 176.360 177.300 -0.101 0.000 1.281 88 P CA -0.323 62.755 63.100 -0.037 0.000 0.781 88 P CB 1.286 32.972 31.700 -0.024 0.000 0.903 89 M N 0.116 119.641 119.600 -0.125 0.000 2.664 89 M HA 0.543 5.023 4.480 -0.000 0.000 0.279 89 M C -0.558 175.679 176.300 -0.105 0.000 1.275 89 M CA -1.116 54.084 55.300 -0.166 0.000 0.829 89 M CB 2.115 34.514 32.600 -0.335 0.000 1.727 89 M HN 0.049 nan 8.290 nan 0.000 0.459 90 E N 0.892 121.034 120.200 -0.096 0.000 2.418 90 E HA 0.309 4.659 4.350 -0.000 0.000 0.261 90 E C -1.024 175.549 176.600 -0.045 0.000 1.070 90 E CA -0.260 56.106 56.400 -0.056 0.000 0.931 90 E CB 1.223 30.894 29.700 -0.048 0.000 0.954 90 E HN 0.401 nan 8.360 nan 0.000 0.439 91 V N 2.730 122.631 119.914 -0.021 0.000 2.357 91 V HA 0.079 4.199 4.120 -0.000 0.000 0.284 91 V C 0.219 176.304 176.094 -0.016 0.000 1.018 91 V CA -0.671 61.622 62.300 -0.013 0.000 0.841 91 V CB 1.227 33.052 31.823 0.004 0.000 0.991 91 V HN 0.759 nan 8.190 nan 0.000 0.437 92 S N 7.007 122.698 115.700 -0.015 0.000 2.560 92 S HA 0.194 4.664 4.470 -0.000 0.000 0.284 92 S C -0.848 173.739 174.600 -0.021 0.000 1.327 92 S CA -0.609 57.583 58.200 -0.013 0.000 1.055 92 S CB 0.924 64.121 63.200 -0.005 0.000 0.868 92 S HN 0.638 nan 8.310 nan 0.000 0.506 93 P HA -0.262 nan 4.420 nan 0.000 0.216 93 P C 1.524 178.804 177.300 -0.033 0.000 1.154 93 P CA 1.485 64.571 63.100 -0.024 0.000 0.865 93 P CB -0.003 31.687 31.700 -0.017 0.000 0.789 94 R N 0.883 121.366 120.500 -0.027 0.000 2.094 94 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 94 R C 2.632 178.901 176.300 -0.052 0.000 1.137 94 R CA 2.155 58.236 56.100 -0.031 0.000 0.943 94 R CB -1.395 28.892 30.300 -0.021 0.000 0.850 94 R HN 0.039 nan 8.270 nan 0.000 0.433 95 R N -0.265 120.202 120.500 -0.055 0.000 2.090 95 R HA -0.076 4.264 4.340 -0.000 0.000 0.228 95 R C 2.363 178.586 176.300 -0.128 0.000 1.110 95 R CA 1.552 57.599 56.100 -0.087 0.000 0.973 95 R CB -0.200 30.062 30.300 -0.064 0.000 0.869 95 R HN 0.451 nan 8.270 nan 0.000 0.440 96 Q N 0.283 120.030 119.800 -0.089 0.000 2.152 96 Q HA -0.281 4.059 4.340 -0.000 0.000 0.206 96 Q C 2.063 177.996 176.000 -0.112 0.000 0.985 96 Q CA 2.222 57.973 55.803 -0.087 0.000 0.863 96 Q CB 0.054 28.767 28.738 -0.043 0.000 0.904 96 Q HN 0.446 nan 8.270 nan 0.000 0.422 97 Q N -1.036 118.707 119.800 -0.096 0.000 2.062 97 Q HA -0.097 4.243 4.340 -0.000 0.000 0.196 97 Q C 2.023 177.951 176.000 -0.120 0.000 0.967 97 Q CA 1.370 57.119 55.803 -0.090 0.000 0.832 97 Q CB 0.057 28.760 28.738 -0.059 0.000 0.899 97 Q HN 0.248 nan 8.270 nan 0.000 0.442 98 S N 1.207 116.826 115.700 -0.135 0.000 2.353 98 S HA -0.166 4.304 4.470 -0.000 0.000 0.222 98 S C 1.928 176.357 174.600 -0.284 0.000 1.035 98 S CA 1.405 59.509 58.200 -0.159 0.000 1.025 98 S CB -0.378 62.738 63.200 -0.140 0.000 0.902 98 S HN 0.361 nan 8.310 nan 0.000 0.440 99 L N 0.990 121.948 121.223 -0.442 0.000 2.046 99 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 99 L C 2.759 179.072 176.870 -0.929 0.000 1.077 99 L CA 1.181 55.455 54.840 -0.944 0.000 0.747 99 L CB -0.738 40.620 42.059 -1.168 0.000 0.896 99 L HN 0.329 nan 8.230 nan 0.000 0.432 100 A N 0.446 123.028 122.820 -0.398 0.000 1.835 100 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 100 A C 2.222 179.828 177.584 0.035 0.000 1.199 100 A CA 1.601 53.607 52.037 -0.053 0.000 0.615 100 A CB -0.911 18.076 19.000 -0.023 0.000 0.838 100 A HN 0.324 nan 8.150 nan 0.000 0.444 101 L N -1.071 120.164 121.223 0.020 0.000 1.990 101 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 101 L C 2.847 179.787 176.870 0.117 0.000 1.072 101 L CA 2.108 57.052 54.840 0.173 0.000 0.755 101 L CB -0.663 41.499 42.059 0.171 0.000 0.889 101 L HN 0.493 nan 8.230 nan 0.000 0.432 102 R N -0.382 120.095 120.500 -0.039 0.000 2.094 102 R HA -0.230 4.110 4.340 -0.000 0.000 0.239 102 R C 2.295 178.659 176.300 0.107 0.000 1.137 102 R CA 2.146 58.218 56.100 -0.048 0.000 0.943 102 R CB -0.287 29.903 30.300 -0.182 0.000 0.850 102 R HN 0.346 nan 8.270 nan 0.000 0.433 103 W N 0.929 122.260 121.300 0.051 0.000 2.338 103 W HA -0.139 4.521 4.660 -0.000 0.000 0.304 103 W C 2.097 178.663 176.519 0.078 0.000 1.212 103 W CA 0.682 58.057 57.345 0.050 0.000 1.264 103 W CB -1.035 28.449 29.460 0.039 0.000 1.142 103 W HN 0.180 nan 8.180 nan 0.000 0.512 104 L N -0.353 121.080 121.223 0.350 0.000 1.956 104 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 104 L C 2.367 179.403 176.870 0.276 0.000 1.073 104 L CA 1.540 56.577 54.840 0.330 0.000 0.762 104 L CB -1.551 40.789 42.059 0.469 0.000 0.889 104 L HN -0.272 nan 8.230 nan 0.000 0.433 105 V N -0.637 119.402 119.914 0.208 0.000 2.453 105 V HA -0.329 3.791 4.120 -0.000 0.000 0.252 105 V C 2.437 178.578 176.094 0.078 0.000 1.068 105 V CA 1.687 64.021 62.300 0.057 0.000 1.070 105 V CB -0.678 31.077 31.823 -0.112 0.000 0.664 105 V HN 0.499 nan 8.190 nan 0.000 0.461 106 Q N -0.226 119.648 119.800 0.123 0.000 1.990 106 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 106 Q C 2.546 178.606 176.000 0.099 0.000 0.980 106 Q CA 1.745 57.617 55.803 0.115 0.000 0.832 106 Q CB -0.450 28.392 28.738 0.174 0.000 0.897 106 Q HN 0.643 nan 8.270 nan 0.000 0.427 107 A N 1.375 124.264 122.820 0.116 0.000 1.873 107 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 107 A C 2.353 179.989 177.584 0.086 0.000 1.193 107 A CA 1.977 54.064 52.037 0.083 0.000 0.629 107 A CB -1.112 17.938 19.000 0.084 0.000 0.826 107 A HN 0.444 nan 8.150 nan 0.000 0.447 108 A N 0.042 122.930 122.820 0.114 0.000 1.903 108 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 108 A C 1.855 179.485 177.584 0.078 0.000 1.191 108 A CA 1.957 54.062 52.037 0.112 0.000 0.638 108 A CB -0.706 18.383 19.000 0.148 0.000 0.823 108 A HN 0.570 nan 8.150 nan 0.000 0.451 109 N N -0.614 118.124 118.700 0.062 0.000 2.521 109 N HA -0.041 4.699 4.740 -0.000 0.000 0.188 109 N C 1.321 176.854 175.510 0.039 0.000 1.146 109 N CA 0.442 53.517 53.050 0.042 0.000 0.893 109 N CB 0.041 38.545 38.487 0.028 0.000 0.975 109 N HN 0.491 nan 8.380 nan 0.000 0.451 110 Q N 0.223 120.049 119.800 0.044 0.000 2.376 110 Q HA 0.129 4.469 4.340 -0.000 0.000 0.206 110 Q C 0.436 176.457 176.000 0.036 0.000 0.921 110 Q CA 0.120 55.944 55.803 0.035 0.000 0.911 110 Q CB 0.430 29.187 28.738 0.031 0.000 1.032 110 Q HN 0.314 nan 8.270 nan 0.000 0.510 111 R N 1.478 122.006 120.500 0.047 0.000 2.817 111 R HA -0.055 4.285 4.340 -0.000 0.000 0.264 111 R C -1.231 175.097 176.300 0.046 0.000 1.009 111 R CA -0.492 55.640 56.100 0.053 0.000 1.133 111 R CB 0.091 30.436 30.300 0.075 0.000 1.013 111 R HN 0.047 nan 8.270 nan 0.000 0.453 112 P HA -0.070 nan 4.420 nan 0.000 0.222 112 P C -0.645 176.683 177.300 0.046 0.000 1.157 112 P CA 0.742 63.866 63.100 0.040 0.000 0.816 112 P CB 0.106 31.827 31.700 0.036 0.000 0.813 113 E N 1.558 121.798 120.200 0.066 0.000 2.529 113 E HA -0.085 4.265 4.350 -0.000 0.000 0.259 113 E C 0.896 177.517 176.600 0.035 0.000 0.966 113 E CA 0.252 56.689 56.400 0.062 0.000 0.937 113 E CB 0.630 30.383 29.700 0.089 0.000 0.923 113 E HN 0.251 nan 8.360 nan 0.000 0.468 114 R N 1.992 122.508 120.500 0.026 0.000 2.081 114 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 114 R C 1.327 177.632 176.300 0.009 0.000 1.131 114 R CA 1.006 57.116 56.100 0.017 0.000 0.960 114 R CB -0.235 30.073 30.300 0.015 0.000 0.856 114 R HN 0.426 nan 8.270 nan 0.000 0.436 115 R N 0.863 121.364 120.500 0.001 0.000 2.438 115 R HA 0.126 4.466 4.340 -0.000 0.000 0.287 115 R C 0.946 177.237 176.300 -0.014 0.000 1.077 115 R CA 0.329 56.424 56.100 -0.009 0.000 1.034 115 R CB 0.950 31.239 30.300 -0.019 0.000 0.993 115 R HN 0.118 nan 8.270 nan 0.000 0.459 116 A N 4.560 127.376 122.820 -0.007 0.000 1.849 116 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 116 A C 2.128 179.707 177.584 -0.009 0.000 1.202 116 A CA 2.054 54.089 52.037 -0.003 0.000 0.629 116 A CB -1.282 17.719 19.000 0.001 0.000 0.834 116 A HN 0.924 nan 8.150 nan 0.000 0.447 117 A N -0.839 121.971 122.820 -0.017 0.000 1.978 117 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 117 A C 2.215 179.749 177.584 -0.085 0.000 1.170 117 A CA 1.938 53.957 52.037 -0.030 0.000 0.636 117 A CB -0.941 18.039 19.000 -0.033 0.000 0.810 117 A HN 0.451 nan 8.150 nan 0.000 0.448 118 V N -0.161 119.675 119.914 -0.130 0.000 2.237 118 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 118 V C 2.545 178.477 176.094 -0.270 0.000 1.046 118 V CA 2.161 64.277 62.300 -0.306 0.000 1.007 118 V CB -0.881 30.784 31.823 -0.263 0.000 0.638 118 V HN 0.534 nan 8.190 nan 0.000 0.445 119 R N -0.368 120.081 120.500 -0.085 0.000 2.119 119 R HA -0.184 4.156 4.340 -0.000 0.000 0.246 119 R C 2.209 178.549 176.300 0.067 0.000 1.146 119 R CA 1.984 58.097 56.100 0.021 0.000 0.962 119 R CB -0.496 29.827 30.300 0.038 0.000 0.863 119 R HN 0.495 nan 8.270 nan 0.000 0.442 120 I N -0.222 120.386 120.570 0.064 0.000 2.286 120 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 120 I C 2.570 178.777 176.117 0.150 0.000 1.104 120 I CA 0.925 62.322 61.300 0.161 0.000 1.397 120 I CB -0.384 37.740 38.000 0.207 0.000 1.072 120 I HN 0.171 nan 8.210 nan 0.000 0.417 121 A N 0.346 123.189 122.820 0.038 0.000 1.873 121 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 121 A C 2.098 179.758 177.584 0.125 0.000 1.186 121 A CA 1.515 53.568 52.037 0.027 0.000 0.616 121 A CB -1.182 17.777 19.000 -0.069 0.000 0.823 121 A HN 0.444 nan 8.150 nan 0.000 0.442 122 H N -1.624 117.476 119.070 0.050 0.000 2.421 122 H HA -0.124 4.433 4.556 -0.000 0.000 0.298 122 H C 2.209 177.569 175.328 0.053 0.000 1.087 122 H CA 1.247 57.321 56.048 0.043 0.000 1.330 122 H CB 0.225 30.009 29.762 0.036 0.000 1.388 122 H HN 0.594 nan 8.280 nan 0.000 0.526 123 E N 1.157 121.477 120.200 0.199 0.000 2.072 123 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 123 E C 2.140 178.821 176.600 0.134 0.000 0.982 123 E CA 0.548 57.041 56.400 0.154 0.000 0.803 123 E CB -0.177 29.625 29.700 0.168 0.000 0.755 123 E HN 0.384 nan 8.360 nan 0.000 0.453 124 L N -0.161 121.150 121.223 0.146 0.000 2.046 124 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 124 L C 2.618 179.532 176.870 0.073 0.000 1.077 124 L CA 1.317 56.220 54.840 0.104 0.000 0.747 124 L CB -0.446 41.682 42.059 0.115 0.000 0.896 124 L HN 0.301 nan 8.230 nan 0.000 0.432 125 M N -0.420 119.235 119.600 0.091 0.000 2.126 125 M HA -0.250 4.230 4.480 -0.000 0.000 0.259 125 M C 1.889 178.216 176.300 0.045 0.000 1.073 125 M CA 1.813 57.154 55.300 0.070 0.000 1.103 125 M CB -0.641 32.016 32.600 0.096 0.000 1.284 125 M HN 0.170 nan 8.290 nan 0.000 0.420 126 D N 0.489 120.918 120.400 0.048 0.000 2.271 126 D HA -0.119 4.521 4.640 -0.000 0.000 0.207 126 D C 1.803 178.117 176.300 0.023 0.000 0.983 126 D CA 1.378 55.393 54.000 0.025 0.000 0.878 126 D CB -0.191 40.624 40.800 0.024 0.000 0.920 126 D HN 0.388 nan 8.370 nan 0.000 0.479 127 A N 1.237 124.077 122.820 0.034 0.000 1.845 127 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 127 A C 2.382 179.968 177.584 0.003 0.000 1.195 127 A CA 2.223 54.274 52.037 0.022 0.000 0.616 127 A CB -0.862 18.153 19.000 0.025 0.000 0.832 127 A HN 0.236 nan 8.150 nan 0.000 0.443 128 A N -0.675 122.144 122.820 -0.002 0.000 1.972 128 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 128 A C 1.896 179.478 177.584 -0.004 0.000 1.169 128 A CA 1.659 53.690 52.037 -0.010 0.000 0.635 128 A CB -0.467 18.529 19.000 -0.007 0.000 0.810 128 A HN 0.524 nan 8.150 nan 0.000 0.446 129 E N -1.405 118.795 120.200 0.001 0.000 2.110 129 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 129 E C 1.487 178.084 176.600 -0.004 0.000 0.988 129 E CA 1.196 57.595 56.400 -0.001 0.000 0.804 129 E CB -0.296 29.403 29.700 -0.001 0.000 0.745 129 E HN 0.881 nan 8.360 nan 0.000 0.458 130 G N 1.361 110.159 108.800 -0.003 0.000 2.168 130 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.197 130 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.197 130 G C 0.265 175.160 174.900 -0.008 0.000 0.997 130 G CA 0.449 45.546 45.100 -0.006 0.000 0.658 130 G HN 0.358 nan 8.290 nan 0.000 0.513 131 K N -0.531 119.867 120.400 -0.005 0.000 2.246 131 K HA 0.860 5.180 4.320 -0.000 0.000 0.239 131 K C 0.538 177.137 176.600 -0.001 0.000 1.089 131 K CA -0.627 55.656 56.287 -0.008 0.000 0.892 131 K CB 1.718 34.212 32.500 -0.010 0.000 1.334 131 K HN 1.749 nan 8.250 nan 0.000 0.507 132 G N -1.334 107.464 108.800 -0.004 0.000 2.692 132 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.686 132 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.686 132 G C 0.604 175.501 174.900 -0.005 0.000 1.243 132 G CA -0.340 44.763 45.100 0.006 0.000 0.782 132 G HN 0.883 nan 8.290 nan 0.000 0.625 133 G N 0.479 109.278 108.800 -0.002 0.000 2.503 133 G HA2 0.126 4.086 3.960 -0.000 0.000 0.221 133 G HA3 0.126 4.086 3.960 -0.000 0.000 0.221 133 G C 2.101 176.973 174.900 -0.047 0.000 1.131 133 G CA 3.077 48.163 45.100 -0.024 0.000 0.756 133 G HN 2.106 nan 8.290 nan 0.000 0.572 134 A N 0.167 122.988 122.820 0.002 0.000 1.828 134 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 134 A C 2.554 180.109 177.584 -0.048 0.000 1.203 134 A CA 1.964 54.012 52.037 0.020 0.000 0.614 134 A CB -1.044 18.028 19.000 0.120 0.000 0.844 134 A HN 0.346 nan 8.150 nan 0.000 0.445 135 V N 0.693 120.601 119.914 -0.010 0.000 2.660 135 V HA -0.271 3.849 4.120 -0.000 0.000 0.257 135 V C 2.619 178.659 176.094 -0.089 0.000 1.088 135 V CA 2.311 64.594 62.300 -0.028 0.000 1.106 135 V CB -0.680 31.138 31.823 -0.009 0.000 0.686 135 V HN 0.498 nan 8.190 nan 0.000 0.481 136 K N 0.690 121.027 120.400 -0.106 0.000 1.973 136 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 136 K C 2.193 178.664 176.600 -0.214 0.000 1.047 136 K CA 1.851 58.062 56.287 -0.126 0.000 0.937 136 K CB -0.359 32.079 32.500 -0.103 0.000 0.721 136 K HN 0.433 nan 8.250 nan 0.000 0.440 137 K N 0.993 121.193 120.400 -0.333 0.000 2.077 137 K HA -0.212 4.108 4.320 -0.000 0.000 0.213 137 K C 2.164 178.374 176.600 -0.651 0.000 1.051 137 K CA 1.748 57.693 56.287 -0.570 0.000 0.929 137 K CB -0.214 31.700 32.500 -0.976 0.000 0.715 137 K HN 0.087 nan 8.250 nan 0.000 0.451 138 K N 1.732 121.772 120.400 -0.600 0.000 2.044 138 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 138 K C 1.694 178.199 176.600 -0.159 0.000 1.049 138 K CA 1.931 58.026 56.287 -0.320 0.000 0.927 138 K CB -0.035 32.440 32.500 -0.041 0.000 0.713 138 K HN 0.312 nan 8.250 nan 0.000 0.443 139 E N 0.281 120.398 120.200 -0.139 0.000 2.072 139 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 139 E C 1.833 178.379 176.600 -0.090 0.000 0.982 139 E CA 1.005 57.354 56.400 -0.086 0.000 0.803 139 E CB -0.087 29.571 29.700 -0.069 0.000 0.755 139 E HN 0.369 nan 8.360 nan 0.000 0.453 140 D N 0.838 121.164 120.400 -0.124 0.000 2.149 140 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 140 D C 2.124 178.377 176.300 -0.078 0.000 0.990 140 D CA 0.833 54.773 54.000 -0.099 0.000 0.839 140 D CB -0.171 40.557 40.800 -0.120 0.000 0.948 140 D HN 0.022 nan 8.370 nan 0.000 0.460 141 V N 1.630 121.482 119.914 -0.102 0.000 2.216 141 V HA -0.237 3.883 4.120 -0.000 0.000 0.243 141 V C 2.320 178.412 176.094 -0.003 0.000 1.044 141 V CA 1.740 64.020 62.300 -0.035 0.000 0.995 141 V CB -0.563 31.259 31.823 -0.002 0.000 0.633 141 V HN 0.187 nan 8.190 nan 0.000 0.446 142 E N -0.195 120.004 120.200 -0.001 0.000 2.233 142 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 142 E C 2.347 178.941 176.600 -0.011 0.000 1.004 142 E CA 1.293 57.695 56.400 0.004 0.000 0.819 142 E CB -0.248 29.454 29.700 0.003 0.000 0.738 142 E HN 0.537 nan 8.360 nan 0.000 0.478 143 R N -0.121 120.366 120.500 -0.021 0.000 2.090 143 R HA -0.024 4.316 4.340 -0.000 0.000 0.228 143 R C 2.426 178.716 176.300 -0.018 0.000 1.110 143 R CA 0.950 57.036 56.100 -0.024 0.000 0.973 143 R CB -0.089 30.193 30.300 -0.030 0.000 0.869 143 R HN 0.154 nan 8.270 nan 0.000 0.440 144 M N 0.818 120.413 119.600 -0.008 0.000 2.080 144 M HA -0.071 4.409 4.480 -0.000 0.000 0.260 144 M C 1.489 177.792 176.300 0.005 0.000 1.068 144 M CA 1.174 56.478 55.300 0.006 0.000 1.109 144 M CB -0.869 31.745 32.600 0.023 0.000 1.342 144 M HN 0.121 nan 8.290 nan 0.000 0.405 145 A N -0.200 122.621 122.820 0.003 0.000 2.281 145 A HA 0.122 4.442 4.320 -0.000 0.000 0.271 145 A C 1.293 178.861 177.584 -0.027 0.000 1.196 145 A CA 0.169 52.201 52.037 -0.008 0.000 0.807 145 A CB 0.159 19.154 19.000 -0.008 0.000 1.138 145 A HN 0.577 nan 8.150 nan 0.000 0.506 146 E N -2.849 117.326 120.200 -0.042 0.000 4.277 146 E HA -0.355 3.995 4.350 -0.000 0.000 0.189 146 E C 1.495 178.052 176.600 -0.073 0.000 1.264 146 E CA 2.463 58.831 56.400 -0.053 0.000 2.321 146 E CB -1.915 27.760 29.700 -0.041 0.000 1.841 146 E HN 1.327 nan 8.360 nan 0.000 0.373 147 A N 0.763 123.548 122.820 -0.059 0.000 2.259 147 A HA -0.106 4.214 4.320 -0.000 0.000 0.212 147 A C 1.244 178.763 177.584 -0.107 0.000 1.178 147 A CA 1.499 53.495 52.037 -0.069 0.000 0.734 147 A CB -0.273 18.704 19.000 -0.038 0.000 0.774 147 A HN 0.329 nan 8.150 nan 0.000 0.481 148 N N -1.300 117.328 118.700 -0.120 0.000 2.167 148 N HA 0.052 4.792 4.740 -0.000 0.000 0.234 148 N C 0.702 176.077 175.510 -0.225 0.000 1.312 148 N CA -0.257 52.676 53.050 -0.194 0.000 0.861 148 N CB 0.277 38.750 38.487 -0.025 0.000 1.217 148 N HN 0.276 nan 8.380 nan 0.000 0.504 149 R N 1.245 121.642 120.500 -0.173 0.000 2.154 149 R HA -0.105 4.235 4.340 -0.000 0.000 0.248 149 R C 1.907 178.095 176.300 -0.186 0.000 1.155 149 R CA 1.190 57.208 56.100 -0.138 0.000 0.979 149 R CB -0.640 29.591 30.300 -0.116 0.000 0.869 149 R HN 0.198 nan 8.270 nan 0.000 0.452 150 A N 0.649 123.269 122.820 -0.334 0.000 1.927 150 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 150 A C 1.687 179.129 177.584 -0.236 0.000 1.185 150 A CA 1.401 53.196 52.037 -0.403 0.000 0.639 150 A CB -0.770 17.828 19.000 -0.669 0.000 0.820 150 A HN 0.510 nan 8.150 nan 0.000 0.451 151 Y N -1.049 119.171 120.300 -0.133 0.000 2.461 151 Y HA 0.319 4.869 4.550 -0.000 0.000 0.277 151 Y C 2.408 178.124 175.900 -0.306 0.000 1.182 151 Y CA -0.223 57.671 58.100 -0.343 0.000 1.276 151 Y CB -0.096 38.124 38.460 -0.399 0.000 1.087 151 Y HN 0.352 nan 8.280 nan 0.000 0.519 152 A N 0.809 123.655 122.820 0.044 0.000 2.042 152 A HA -0.274 4.046 4.320 -0.000 0.000 0.222 152 A C 1.759 179.395 177.584 0.087 0.000 1.167 152 A CA 1.972 54.027 52.037 0.030 0.000 0.649 152 A CB -0.937 18.067 19.000 0.007 0.000 0.809 152 A HN 0.667 nan 8.150 nan 0.000 0.457 153 H N -2.323 116.698 119.070 -0.082 0.000 2.568 153 H HA -0.057 4.499 4.556 -0.000 0.000 0.275 153 H C 0.067 175.589 175.328 0.323 0.000 1.028 153 H CA 0.431 56.519 56.048 0.067 0.000 1.173 153 H CB -1.146 28.662 29.762 0.076 0.000 1.335 153 H HN 0.741 nan 8.280 nan 0.000 0.614 154 Y N 0.900 121.167 120.300 -0.056 0.000 2.839 154 Y HA 0.248 4.798 4.550 -0.000 0.000 0.361 154 Y C 1.382 177.320 175.900 0.063 0.000 1.008 154 Y CA -1.111 56.998 58.100 0.016 0.000 1.534 154 Y CB 0.427 38.904 38.460 0.029 0.000 1.395 154 Y HN -0.026 nan 8.280 nan 0.000 0.534 155 R N 1.168 121.762 120.500 0.158 0.000 2.127 155 R HA -0.200 4.140 4.340 -0.000 0.000 0.228 155 R C 0.471 176.716 176.300 -0.091 0.000 1.125 155 R CA 2.147 58.230 56.100 -0.028 0.000 0.904 155 R CB -0.714 29.594 30.300 0.013 0.000 0.831 155 R HN 0.681 nan 8.270 nan 0.000 0.431 156 W N 0.000 121.341 121.300 0.069 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.371 57.345 0.043 0.000 1.226 156 W CB 0.000 29.480 29.460 0.034 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535