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 3b6m_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKVLVLYYSM YGHIETMARA VAEGASKVDG AEVVVKRVPE TMPPQLFEKA DATA SEQUENCE GGKTQTAPVA TPQELADYDA IIFGTPTRFG NMSGQMRTFL DQTGGLWASG DATA SEQUENCE ALYGKLASVF SSTGTGGGQE QTITSTWTTL AHHGMVIVPI GYAAQEXXXX DATA SEQUENCE XXXXGGTPYG ATTIAGGDGS RQPSQEELSI ARYQGEYVAG LAVKLNG 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 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.045 52.037 0.014 0.000 0.836 2 A CB 0.000 19.008 19.000 0.012 0.000 0.831 3 K N 1.092 121.522 120.400 0.050 0.000 2.213 3 K HA 0.633 4.957 4.320 0.006 0.000 0.270 3 K C -0.929 175.810 176.600 0.232 0.000 1.002 3 K CA -0.611 55.750 56.287 0.123 0.000 0.868 3 K CB 2.176 34.691 32.500 0.025 0.000 1.093 3 K HN 0.385 nan 8.250 nan 0.000 0.454 4 V N 4.448 124.486 119.914 0.208 0.000 2.409 4 V HA 0.274 4.398 4.120 0.006 0.000 0.291 4 V C -0.896 175.172 176.094 -0.044 0.000 1.020 4 V CA -0.968 61.383 62.300 0.084 0.000 0.848 4 V CB 1.357 33.188 31.823 0.013 0.000 0.990 4 V HN 0.549 nan 8.190 nan 0.000 0.430 5 L N 6.792 127.828 121.223 -0.312 0.000 2.282 5 L HA 0.619 4.963 4.340 0.006 0.000 0.288 5 L C -0.301 176.370 176.870 -0.330 0.000 1.033 5 L CA 0.101 54.575 54.840 -0.609 0.000 0.807 5 L CB 1.678 43.009 42.059 -1.214 0.000 1.209 5 L HN 0.452 nan 8.230 nan 0.000 0.423 6 V N 6.594 126.390 119.914 -0.197 0.000 2.348 6 V HA 0.348 4.472 4.120 0.006 0.000 0.270 6 V C -0.244 175.830 176.094 -0.034 0.000 1.037 6 V CA -0.445 61.825 62.300 -0.049 0.000 0.872 6 V CB 0.965 32.811 31.823 0.038 0.000 1.002 6 V HN 0.627 nan 8.190 nan 0.000 0.464 7 L N 8.150 129.303 121.223 -0.115 0.000 2.333 7 L HA 0.752 5.096 4.340 0.006 0.000 0.280 7 L C -0.814 176.032 176.870 -0.040 0.000 1.004 7 L CA -0.271 54.456 54.840 -0.189 0.000 0.820 7 L CB 1.292 43.100 42.059 -0.418 0.000 1.247 7 L HN 0.674 nan 8.230 nan 0.000 0.416 8 Y N 3.556 123.776 120.300 -0.134 0.000 2.615 8 Y HA 0.661 5.215 4.550 0.006 0.000 0.341 8 Y C -2.104 173.770 175.900 -0.043 0.000 1.089 8 Y CA -1.500 56.547 58.100 -0.088 0.000 1.049 8 Y CB 1.167 39.620 38.460 -0.012 0.000 1.296 8 Y HN 0.601 nan 8.280 nan 0.000 0.470 9 Y N 1.461 121.740 120.300 -0.035 0.000 2.376 9 Y HA 0.722 5.276 4.550 0.006 0.000 0.340 9 Y C -1.077 174.939 175.900 0.195 0.000 0.965 9 Y CA -0.735 57.331 58.100 -0.057 0.000 1.078 9 Y CB 2.114 40.530 38.460 -0.074 0.000 1.193 9 Y HN 0.873 nan 8.280 nan 0.000 0.452 10 S N 6.034 121.239 115.700 -0.826 0.000 2.548 10 S HA 0.390 4.864 4.470 0.006 0.000 0.276 10 S C -0.000 174.165 174.600 -0.725 0.000 1.129 10 S CA -0.693 57.224 58.200 -0.471 0.000 0.931 10 S CB 1.468 64.674 63.200 0.011 0.000 1.068 10 S HN 1.018 nan 8.310 nan 0.000 0.480 11 M N 3.875 123.239 119.600 -0.394 0.000 2.556 11 M HA 0.377 4.861 4.480 0.006 0.000 0.264 11 M C -0.130 175.904 176.300 -0.444 0.000 1.163 11 M CA 1.260 56.359 55.300 -0.334 0.000 1.186 11 M CB 0.222 32.588 32.600 -0.390 0.000 1.321 11 M HN 0.804 nan 8.290 nan 0.000 0.485 12 Y N -0.413 119.915 120.300 0.046 0.000 2.584 12 Y HA 0.467 5.021 4.550 0.006 0.000 0.254 12 Y C 1.303 177.177 175.900 -0.043 0.000 1.177 12 Y CA 0.132 58.251 58.100 0.031 0.000 1.216 12 Y CB 0.649 39.181 38.460 0.120 0.000 1.172 12 Y HN 0.480 nan 8.280 nan 0.000 0.529 13 G N -0.396 108.432 108.800 0.047 0.000 2.195 13 G HA2 -0.376 3.588 3.960 0.006 0.000 0.246 13 G HA3 -0.376 3.588 3.960 0.006 0.000 0.246 13 G C 0.699 175.545 174.900 -0.090 0.000 0.984 13 G CA 0.734 45.805 45.100 -0.050 0.000 0.633 13 G HN 0.529 nan 8.290 nan 0.000 0.525 14 H N 0.184 119.285 119.070 0.052 0.000 2.326 14 H HA 0.199 4.759 4.556 0.007 0.000 0.301 14 H C 2.710 178.063 175.328 0.041 0.000 1.081 14 H CA 1.480 57.556 56.048 0.046 0.000 1.334 14 H CB -0.059 29.741 29.762 0.064 0.000 1.385 14 H HN 0.381 nan 8.280 nan 0.000 0.504 15 I N 0.917 121.591 120.570 0.173 0.000 2.315 15 I HA -0.193 3.981 4.170 0.006 0.000 0.248 15 I C 2.369 178.463 176.117 -0.040 0.000 1.117 15 I CA 1.215 62.604 61.300 0.148 0.000 1.404 15 I CB -0.865 37.216 38.000 0.136 0.000 1.071 15 I HN 0.455 nan 8.210 nan 0.000 0.419 16 E N 0.802 120.891 120.200 -0.185 0.000 2.058 16 E HA -0.227 4.127 4.350 0.006 0.000 0.194 16 E C 2.004 178.427 176.600 -0.294 0.000 0.997 16 E CA 2.153 58.277 56.400 -0.459 0.000 0.801 16 E CB 0.115 29.701 29.700 -0.189 0.000 0.746 16 E HN 0.367 nan 8.360 nan 0.000 0.450 17 T N 1.102 115.571 114.554 -0.143 0.000 2.777 17 T HA -0.120 4.233 4.350 0.006 0.000 0.266 17 T C 1.836 176.473 174.700 -0.106 0.000 1.040 17 T CA 1.286 63.322 62.100 -0.107 0.000 1.141 17 T CB -0.070 68.756 68.868 -0.071 0.000 0.868 17 T HN 0.177 nan 8.240 nan 0.000 0.444 18 M N 1.249 120.817 119.600 -0.054 0.000 2.080 18 M HA -0.039 4.445 4.480 0.006 0.000 0.260 18 M C 2.855 178.970 176.300 -0.308 0.000 1.068 18 M CA 1.510 56.753 55.300 -0.094 0.000 1.109 18 M CB -1.415 31.257 32.600 0.120 0.000 1.342 18 M HN 0.320 nan 8.290 nan 0.000 0.405 19 A N 0.345 123.036 122.820 -0.214 0.000 1.917 19 A HA -0.203 4.121 4.320 0.006 0.000 0.219 19 A C 2.225 179.658 177.584 -0.252 0.000 1.182 19 A CA 1.530 53.411 52.037 -0.260 0.000 0.633 19 A CB -0.525 18.264 19.000 -0.352 0.000 0.819 19 A HN 0.354 nan 8.150 nan 0.000 0.448 20 R N -0.338 120.032 120.500 -0.217 0.000 2.091 20 R HA -0.090 4.254 4.340 0.006 0.000 0.238 20 R C 2.402 178.618 176.300 -0.139 0.000 1.136 20 R CA 1.538 57.550 56.100 -0.147 0.000 0.959 20 R CB -1.397 28.830 30.300 -0.121 0.000 0.856 20 R HN 0.553 nan 8.270 nan 0.000 0.437 21 A N 0.588 123.310 122.820 -0.162 0.000 1.898 21 A HA -0.075 4.249 4.320 0.006 0.000 0.216 21 A C 2.524 180.005 177.584 -0.171 0.000 1.181 21 A CA 1.365 53.318 52.037 -0.141 0.000 0.620 21 A CB -0.535 18.388 19.000 -0.129 0.000 0.819 21 A HN 0.092 nan 8.150 nan 0.000 0.442 22 V N -0.069 119.675 119.914 -0.283 0.000 2.295 22 V HA -0.268 3.856 4.120 0.006 0.000 0.246 22 V C 3.071 179.064 176.094 -0.169 0.000 1.049 22 V CA 2.032 64.157 62.300 -0.291 0.000 1.024 22 V CB -1.208 30.297 31.823 -0.530 0.000 0.648 22 V HN 0.616 nan 8.190 nan 0.000 0.447 23 A N -0.470 122.261 122.820 -0.147 0.000 1.877 23 A HA -0.257 4.066 4.320 0.006 0.000 0.216 23 A C 2.139 179.683 177.584 -0.067 0.000 1.186 23 A CA 1.928 53.913 52.037 -0.088 0.000 0.620 23 A CB -0.543 18.416 19.000 -0.069 0.000 0.822 23 A HN 0.624 nan 8.150 nan 0.000 0.443 24 E N -0.641 119.518 120.200 -0.069 0.000 2.070 24 E HA -0.177 4.177 4.350 0.006 0.000 0.197 24 E C 2.127 178.702 176.600 -0.041 0.000 1.004 24 E CA 1.005 57.376 56.400 -0.048 0.000 0.805 24 E CB -0.433 29.238 29.700 -0.048 0.000 0.744 24 E HN 0.620 nan 8.360 nan 0.000 0.451 25 G N 1.050 109.818 108.800 -0.053 0.000 2.433 25 G HA2 -0.277 3.687 3.960 0.006 0.000 0.216 25 G HA3 -0.277 3.687 3.960 0.006 0.000 0.216 25 G C 1.704 176.580 174.900 -0.041 0.000 1.186 25 G CA 0.968 46.044 45.100 -0.041 0.000 0.779 25 G HN 0.370 nan 8.290 nan 0.000 0.543 26 A N 0.535 123.323 122.820 -0.052 0.000 1.978 26 A HA 0.008 4.332 4.320 0.006 0.000 0.220 26 A C 2.665 180.235 177.584 -0.024 0.000 1.170 26 A CA 2.240 54.252 52.037 -0.042 0.000 0.636 26 A CB -0.568 18.404 19.000 -0.046 0.000 0.810 26 A HN 0.311 nan 8.150 nan 0.000 0.448 27 S N -0.415 115.272 115.700 -0.022 0.000 2.399 27 S HA -0.118 4.356 4.470 0.006 0.000 0.231 27 S C 1.767 176.363 174.600 -0.007 0.000 1.022 27 S CA 1.332 59.525 58.200 -0.012 0.000 0.983 27 S CB -0.212 62.981 63.200 -0.013 0.000 0.803 27 S HN 0.633 nan 8.310 nan 0.000 0.480 28 K N 0.923 121.317 120.400 -0.009 0.000 2.360 28 K HA -0.040 4.283 4.320 0.006 0.000 0.201 28 K C 0.008 176.609 176.600 0.002 0.000 1.046 28 K CA 0.516 56.802 56.287 -0.002 0.000 0.940 28 K CB -0.108 32.393 32.500 0.002 0.000 0.748 28 K HN 0.185 nan 8.250 nan 0.000 0.465 29 V N 2.769 122.682 119.914 -0.000 0.000 2.406 29 V HA 0.027 4.151 4.120 0.006 0.000 0.272 29 V C -0.225 175.872 176.094 0.005 0.000 1.043 29 V CA -0.761 61.541 62.300 0.003 0.000 0.915 29 V CB 1.143 32.965 31.823 -0.001 0.000 0.988 29 V HN 0.098 nan 8.190 nan 0.000 0.466 30 D N 4.288 124.692 120.400 0.007 0.000 2.451 30 D HA 0.364 5.008 4.640 0.006 0.000 0.254 30 D C 1.139 177.443 176.300 0.006 0.000 1.204 30 D CA 1.893 55.898 54.000 0.007 0.000 0.896 30 D CB 0.896 41.701 40.800 0.008 0.000 1.136 30 D HN 0.960 nan 8.370 nan 0.000 0.499 31 G N 1.754 110.557 108.800 0.006 0.000 2.213 31 G HA2 -0.150 3.814 3.960 0.006 0.000 0.226 31 G HA3 -0.150 3.814 3.960 0.006 0.000 0.226 31 G C 0.401 175.305 174.900 0.007 0.000 0.992 31 G CA 0.059 45.162 45.100 0.005 0.000 0.632 31 G HN 0.828 nan 8.290 nan 0.000 0.511 32 A N 1.081 123.906 122.820 0.007 0.000 2.289 32 A HA 0.644 4.968 4.320 0.006 0.000 0.298 32 A C 0.310 177.904 177.584 0.017 0.000 1.208 32 A CA -0.166 51.878 52.037 0.011 0.000 0.845 32 A CB 0.386 19.388 19.000 0.004 0.000 1.125 32 A HN 0.460 nan 8.150 nan 0.000 0.517 33 E N 2.283 122.500 120.200 0.029 0.000 2.191 33 E HA 0.540 4.894 4.350 0.006 0.000 0.278 33 E C -1.129 175.509 176.600 0.063 0.000 0.972 33 E CA -0.717 55.705 56.400 0.038 0.000 0.804 33 E CB 1.666 31.387 29.700 0.036 0.000 1.110 33 E HN 0.204 nan 8.360 nan 0.000 0.394 34 V N 2.090 122.035 119.914 0.051 0.000 2.540 34 V HA 0.400 4.524 4.120 0.006 0.000 0.302 34 V C -0.269 175.853 176.094 0.048 0.000 1.035 34 V CA -0.910 61.415 62.300 0.042 0.000 0.873 34 V CB 1.940 33.766 31.823 0.005 0.000 0.992 34 V HN 0.515 nan 8.190 nan 0.000 0.428 35 V N 4.620 124.557 119.914 0.038 0.000 2.656 35 V HA 0.559 4.683 4.120 0.006 0.000 0.307 35 V C -0.506 175.565 176.094 -0.039 0.000 1.051 35 V CA -0.639 61.678 62.300 0.028 0.000 0.893 35 V CB 2.375 34.268 31.823 0.117 0.000 0.999 35 V HN 0.622 nan 8.190 nan 0.000 0.426 36 V N 4.975 124.888 119.914 -0.002 0.000 2.417 36 V HA 0.607 4.731 4.120 0.006 0.000 0.291 36 V C -0.127 175.992 176.094 0.041 0.000 1.024 36 V CA -0.690 61.629 62.300 0.032 0.000 0.861 36 V CB 1.548 33.414 31.823 0.072 0.000 0.985 36 V HN 0.869 nan 8.190 nan 0.000 0.436 37 K N 4.031 124.434 120.400 0.006 0.000 2.512 37 K HA 0.678 5.002 4.320 0.006 0.000 0.263 37 K C -0.933 175.489 176.600 -0.297 0.000 0.966 37 K CA -1.060 55.168 56.287 -0.098 0.000 0.851 37 K CB 3.422 35.843 32.500 -0.132 0.000 1.395 37 K HN 0.804 nan 8.250 nan 0.000 0.440 38 R N -0.788 119.441 120.500 -0.451 0.000 2.787 38 R HA 0.573 4.917 4.340 0.006 0.000 0.271 38 R C -0.006 175.992 176.300 -0.503 0.000 0.993 38 R CA -0.909 54.746 56.100 -0.743 0.000 0.993 38 R CB 0.919 30.691 30.300 -0.881 0.000 1.155 38 R HN 0.371 nan 8.270 nan 0.000 0.486 39 V N -1.582 118.028 119.914 -0.508 0.000 2.881 39 V HA 0.387 4.511 4.120 0.006 0.000 0.303 39 V C -2.259 173.738 176.094 -0.160 0.000 1.070 39 V CA -2.237 59.800 62.300 -0.438 0.000 1.074 39 V CB 0.191 31.744 31.823 -0.449 0.000 1.012 39 V HN 0.693 nan 8.190 nan 0.000 0.482 40 P HA 0.135 nan 4.420 nan 0.000 0.265 40 P C -0.359 176.936 177.300 -0.008 0.000 1.187 40 P CA 0.252 63.338 63.100 -0.022 0.000 0.766 40 P CB 0.313 32.031 31.700 0.029 0.000 0.820 41 E N 1.607 121.786 120.200 -0.034 0.000 2.392 41 E HA 0.063 4.417 4.350 0.006 0.000 0.264 41 E C 0.801 177.373 176.600 -0.046 0.000 1.024 41 E CA 0.405 56.789 56.400 -0.026 0.000 0.903 41 E CB 0.234 29.805 29.700 -0.214 0.000 0.963 41 E HN 0.507 nan 8.360 nan 0.000 0.432 42 T N 1.001 115.532 114.554 -0.040 0.000 2.990 42 T HA 0.200 4.554 4.350 0.006 0.000 0.249 42 T C 1.066 175.761 174.700 -0.008 0.000 1.039 42 T CA -0.319 61.762 62.100 -0.032 0.000 1.036 42 T CB -0.050 68.788 68.868 -0.049 0.000 0.994 42 T HN 0.421 nan 8.240 nan 0.000 0.489 43 M N 3.218 122.831 119.600 0.021 0.000 2.248 43 M HA 0.283 4.767 4.480 0.006 0.000 0.345 43 M C -2.393 173.935 176.300 0.048 0.000 1.243 43 M CA -1.941 53.400 55.300 0.069 0.000 1.090 43 M CB 0.565 33.273 32.600 0.181 0.000 1.683 43 M HN -0.027 nan 8.290 nan 0.000 0.450 44 P HA 0.113 nan 4.420 nan 0.000 0.268 44 P C -2.364 174.983 177.300 0.079 0.000 1.205 44 P CA -0.955 62.172 63.100 0.045 0.000 0.771 44 P CB 0.048 31.775 31.700 0.044 0.000 0.858 45 P HA -0.186 nan 4.420 nan 0.000 0.218 45 P C 1.617 179.004 177.300 0.145 0.000 1.149 45 P CA 1.234 64.388 63.100 0.090 0.000 0.817 45 P CB -0.016 31.705 31.700 0.034 0.000 0.785 46 Q N -0.487 119.370 119.800 0.094 0.000 2.045 46 Q HA -0.205 4.139 4.340 0.006 0.000 0.206 46 Q C 1.879 177.935 176.000 0.094 0.000 0.991 46 Q CA 1.605 57.456 55.803 0.081 0.000 0.851 46 Q CB -0.597 28.174 28.738 0.055 0.000 0.911 46 Q HN 0.145 nan 8.270 nan 0.000 0.418 47 L N -0.409 120.876 121.223 0.103 0.000 2.056 47 L HA -0.119 4.224 4.340 0.006 0.000 0.207 47 L C 2.152 179.095 176.870 0.122 0.000 1.078 47 L CA 1.370 56.268 54.840 0.097 0.000 0.749 47 L CB -0.623 41.491 42.059 0.092 0.000 0.901 47 L HN 0.276 nan 8.230 nan 0.000 0.433 48 F N 0.520 120.481 119.950 0.017 0.000 2.126 48 F HA -0.244 4.286 4.527 0.006 0.000 0.299 48 F C 2.420 178.228 175.800 0.013 0.000 1.096 48 F CA 1.514 59.517 58.000 0.006 0.000 1.255 48 F CB 0.010 39.008 39.000 -0.003 0.000 0.997 48 F HN 0.038 nan 8.300 nan 0.000 0.479 49 E N 1.058 121.358 120.200 0.167 0.000 2.033 49 E HA -0.257 4.097 4.350 0.006 0.000 0.199 49 E C 2.181 178.781 176.600 0.001 0.000 1.011 49 E CA 2.240 58.686 56.400 0.076 0.000 0.815 49 E CB -0.530 29.232 29.700 0.102 0.000 0.755 49 E HN 0.602 nan 8.360 nan 0.000 0.451 50 K N -0.110 120.303 120.400 0.021 0.000 2.211 50 K HA 0.061 4.385 4.320 0.006 0.000 0.203 50 K C 1.921 178.522 176.600 0.002 0.000 1.050 50 K CA 1.324 57.619 56.287 0.014 0.000 0.945 50 K CB -0.147 32.368 32.500 0.025 0.000 0.732 50 K HN 0.062 nan 8.250 nan 0.000 0.451 51 A N 1.410 124.219 122.820 -0.019 0.000 2.239 51 A HA 0.169 4.493 4.320 0.006 0.000 0.209 51 A C 1.585 179.193 177.584 0.040 0.000 1.171 51 A CA 0.799 52.838 52.037 0.004 0.000 0.768 51 A CB -0.792 18.203 19.000 -0.009 0.000 0.790 51 A HN 0.647 nan 8.150 nan 0.000 0.478 52 G N -1.737 107.044 108.800 -0.032 0.000 2.137 52 G HA2 -0.020 3.944 3.960 0.006 0.000 0.237 52 G HA3 -0.020 3.944 3.960 0.006 0.000 0.237 52 G C 0.696 175.583 174.900 -0.022 0.000 1.002 52 G CA 0.279 45.390 45.100 0.018 0.000 0.702 52 G HN 1.453 nan 8.290 nan 0.000 0.515 53 G N -0.318 108.182 108.800 -0.501 0.000 2.414 53 G HA2 0.375 4.339 3.960 0.006 0.000 0.236 53 G HA3 0.375 4.339 3.960 0.006 0.000 0.236 53 G C 0.228 174.883 174.900 -0.409 0.000 1.293 53 G CA 0.369 44.803 45.100 -1.111 0.000 0.869 53 G HN 0.583 nan 8.290 nan 0.000 0.556 54 K N 1.806 122.122 120.400 -0.141 0.000 2.267 54 K HA 0.224 4.548 4.320 0.006 0.000 0.282 54 K C 0.605 177.358 176.600 0.255 0.000 1.078 54 K CA -0.437 55.898 56.287 0.080 0.000 0.903 54 K CB 0.098 32.631 32.500 0.055 0.000 1.111 54 K HN 0.552 nan 8.250 nan 0.000 0.475 55 T N 2.619 117.341 114.554 0.280 0.000 2.866 55 T HA -0.013 4.341 4.350 0.006 0.000 0.293 55 T C 0.041 174.792 174.700 0.085 0.000 1.005 55 T CA -0.426 61.802 62.100 0.213 0.000 1.162 55 T CB 0.616 69.562 68.868 0.130 0.000 0.968 55 T HN 0.424 nan 8.240 nan 0.000 0.530 56 Q N 1.785 121.586 119.800 0.001 0.000 2.256 56 Q HA 0.397 4.741 4.340 0.006 0.000 0.257 56 Q C 0.635 176.618 176.000 -0.028 0.000 0.936 56 Q CA -0.351 55.448 55.803 -0.006 0.000 0.903 56 Q CB 1.968 30.666 28.738 -0.066 0.000 1.263 56 Q HN 0.853 nan 8.270 nan 0.000 0.440 57 T N -0.222 114.337 114.554 0.008 0.000 2.986 57 T HA 0.262 4.616 4.350 0.006 0.000 0.264 57 T C 0.282 174.985 174.700 0.006 0.000 0.964 57 T CA 0.333 62.434 62.100 0.001 0.000 0.895 57 T CB 0.489 69.365 68.868 0.014 0.000 1.163 57 T HN 0.663 nan 8.240 nan 0.000 0.517 58 A N 3.030 125.869 122.820 0.032 0.000 2.507 58 A HA 0.441 4.765 4.320 0.006 0.000 0.235 58 A C -2.298 175.273 177.584 -0.022 0.000 1.070 58 A CA -0.713 51.343 52.037 0.033 0.000 0.768 58 A CB -0.293 18.775 19.000 0.114 0.000 1.011 58 A HN 0.181 nan 8.150 nan 0.000 0.502 59 P HA 0.167 nan 4.420 nan 0.000 0.266 59 P C -0.601 176.662 177.300 -0.061 0.000 1.195 59 P CA 0.000 63.086 63.100 -0.024 0.000 0.768 59 P CB 0.319 32.018 31.700 -0.002 0.000 0.838 60 V N 3.094 122.975 119.914 -0.055 0.000 2.461 60 V HA 0.357 4.480 4.120 0.006 0.000 0.275 60 V C 0.882 176.958 176.094 -0.030 0.000 1.047 60 V CA -0.445 61.811 62.300 -0.074 0.000 0.955 60 V CB 0.474 32.269 31.823 -0.046 0.000 0.988 60 V HN 0.690 nan 8.190 nan 0.000 0.471 61 A N 4.556 127.336 122.820 -0.067 0.000 2.386 61 A HA 0.623 4.947 4.320 0.006 0.000 0.248 61 A C 0.628 178.353 177.584 0.235 0.000 1.082 61 A CA 0.011 52.071 52.037 0.038 0.000 0.789 61 A CB 0.301 19.264 19.000 -0.062 0.000 1.025 61 A HN 0.958 nan 8.150 nan 0.000 0.490 62 T N -0.685 114.020 114.554 0.252 0.000 2.925 62 T HA 0.559 4.913 4.350 0.006 0.000 0.285 62 T C -2.258 172.590 174.700 0.247 0.000 1.021 62 T CA -1.801 60.443 62.100 0.239 0.000 1.042 62 T CB 1.498 70.435 68.868 0.115 0.000 1.037 62 T HN 0.278 nan 8.240 nan 0.000 0.481 63 P HA -0.110 nan 4.420 nan 0.000 0.216 63 P C 1.425 178.726 177.300 0.002 0.000 1.150 63 P CA 1.034 63.995 63.100 -0.232 0.000 0.837 63 P CB 0.052 31.511 31.700 -0.401 0.000 0.786 64 Q N 0.036 119.853 119.800 0.029 0.000 2.124 64 Q HA -0.188 4.156 4.340 0.006 0.000 0.202 64 Q C 2.002 178.056 176.000 0.089 0.000 0.977 64 Q CA 1.622 57.456 55.803 0.051 0.000 0.850 64 Q CB -1.031 27.730 28.738 0.038 0.000 0.901 64 Q HN 0.555 nan 8.270 nan 0.000 0.429 65 E N -0.121 120.156 120.200 0.130 0.000 2.418 65 E HA -0.129 4.225 4.350 0.006 0.000 0.197 65 E C 1.166 177.922 176.600 0.260 0.000 1.026 65 E CA 0.319 56.819 56.400 0.166 0.000 0.862 65 E CB -0.168 29.648 29.700 0.195 0.000 0.799 65 E HN 0.173 nan 8.360 nan 0.000 0.518 66 L N 1.566 122.934 121.223 0.241 0.000 2.187 66 L HA -0.140 4.204 4.340 0.006 0.000 0.213 66 L C 2.538 179.545 176.870 0.228 0.000 1.100 66 L CA 1.784 56.779 54.840 0.258 0.000 0.765 66 L CB -0.783 41.386 42.059 0.184 0.000 0.904 66 L HN 0.312 nan 8.230 nan 0.000 0.437 67 A N -0.954 121.949 122.820 0.139 0.000 2.125 67 A HA -0.181 4.143 4.320 0.006 0.000 0.219 67 A C 1.766 179.376 177.584 0.043 0.000 1.156 67 A CA 1.579 53.669 52.037 0.088 0.000 0.671 67 A CB -0.493 18.543 19.000 0.060 0.000 0.794 67 A HN 0.408 nan 8.150 nan 0.000 0.459 68 D N -1.794 118.603 120.400 -0.005 0.000 2.363 68 D HA 0.081 4.725 4.640 0.006 0.000 0.220 68 D C -0.373 175.682 176.300 -0.408 0.000 0.994 68 D CA 0.619 54.473 54.000 -0.244 0.000 0.890 68 D CB -0.037 40.535 40.800 -0.380 0.000 0.906 68 D HN 0.559 nan 8.370 nan 0.000 0.530 69 Y N 0.361 120.665 120.300 0.007 0.000 2.487 69 Y HA 0.203 4.757 4.550 0.006 0.000 0.337 69 Y C 1.303 177.204 175.900 0.001 0.000 1.076 69 Y CA -0.940 57.158 58.100 -0.003 0.000 1.115 69 Y CB 1.453 39.902 38.460 -0.019 0.000 1.235 69 Y HN -0.303 nan 8.280 nan 0.000 0.468 70 D N 0.998 121.482 120.400 0.140 0.000 2.271 70 D HA 0.181 4.825 4.640 0.006 0.000 0.206 70 D C 0.013 176.357 176.300 0.074 0.000 0.967 70 D CA 0.693 54.741 54.000 0.081 0.000 0.867 70 D CB 0.449 41.277 40.800 0.047 0.000 0.960 70 D HN 0.451 nan 8.370 nan 0.000 0.509 71 A N 0.539 123.410 122.820 0.086 0.000 2.455 71 A HA 0.650 4.974 4.320 0.006 0.000 0.300 71 A C -1.062 176.516 177.584 -0.010 0.000 1.040 71 A CA -0.584 51.474 52.037 0.034 0.000 0.697 71 A CB 1.392 20.393 19.000 0.002 0.000 1.265 71 A HN 0.007 nan 8.150 nan 0.000 0.407 72 I N 2.693 123.233 120.570 -0.049 0.000 2.418 72 I HA 0.402 4.576 4.170 0.006 0.000 0.287 72 I C -0.865 175.113 176.117 -0.232 0.000 1.008 72 I CA -0.316 60.825 61.300 -0.265 0.000 1.104 72 I CB 1.810 39.533 38.000 -0.460 0.000 1.264 72 I HN 0.489 nan 8.210 nan 0.000 0.438 73 I N 6.018 126.464 120.570 -0.206 0.000 2.330 73 I HA 0.340 4.514 4.170 0.006 0.000 0.289 73 I C -0.790 175.344 176.117 0.027 0.000 1.001 73 I CA -0.371 60.964 61.300 0.059 0.000 1.193 73 I CB 0.693 38.793 38.000 0.167 0.000 1.345 73 I HN 0.322 nan 8.210 nan 0.000 0.461 74 F N 3.889 123.925 119.950 0.143 0.000 2.408 74 F HA 0.592 5.123 4.527 0.007 0.000 0.344 74 F C 0.986 176.563 175.800 -0.372 0.000 1.112 74 F CA -0.503 57.485 58.000 -0.020 0.000 1.096 74 F CB 1.615 40.618 39.000 0.004 0.000 1.129 74 F HN 0.402 nan 8.300 nan 0.000 0.486 75 G N 1.141 109.638 108.800 -0.506 0.000 2.470 75 G HA2 0.537 4.500 3.960 0.006 0.000 0.320 75 G HA3 0.537 4.500 3.960 0.006 0.000 0.320 75 G C -1.270 173.408 174.900 -0.369 0.000 1.245 75 G CA -0.569 43.765 45.100 -1.277 0.000 0.935 75 G HN 0.622 nan 8.290 nan 0.000 0.476 76 T N 2.947 117.344 114.554 -0.261 0.000 2.933 76 T HA 0.720 5.073 4.350 0.006 0.000 0.305 76 T C -2.880 171.823 174.700 0.005 0.000 1.092 76 T CA -1.545 60.542 62.100 -0.022 0.000 1.008 76 T CB 2.641 71.512 68.868 0.005 0.000 1.102 76 T HN 0.339 nan 8.240 nan 0.000 0.469 77 P HA 0.288 nan 4.420 nan 0.000 0.276 77 P C -0.485 176.830 177.300 0.025 0.000 1.252 77 P CA -0.216 62.927 63.100 0.071 0.000 0.802 77 P CB 0.355 32.130 31.700 0.126 0.000 1.035 78 T N 3.010 117.560 114.554 -0.006 0.000 2.851 78 T HA 0.237 4.590 4.350 0.006 0.000 0.298 78 T C 0.472 175.118 174.700 -0.091 0.000 0.977 78 T CA -0.178 61.899 62.100 -0.038 0.000 1.126 78 T CB -0.092 68.756 68.868 -0.033 0.000 0.916 78 T HN 0.211 nan 8.240 nan 0.000 0.529 79 R N 3.011 123.444 120.500 -0.112 0.000 2.443 79 R HA 0.227 4.571 4.340 0.006 0.000 0.287 79 R C -0.677 175.528 176.300 -0.158 0.000 1.425 79 R CA -0.899 55.055 56.100 -0.244 0.000 1.300 79 R CB -0.265 29.940 30.300 -0.159 0.000 1.129 79 R HN 0.723 nan 8.270 nan 0.000 0.577 80 F N 1.150 121.100 119.950 -0.000 0.000 3.067 80 F HA -0.262 4.269 4.527 0.006 0.000 0.279 80 F C 1.315 177.104 175.800 -0.018 0.000 0.945 80 F CA 1.339 59.334 58.000 -0.009 0.000 0.948 80 F CB -1.991 37.004 39.000 -0.009 0.000 0.898 80 F HN 0.851 nan 8.300 nan 0.000 0.746 81 G N -0.602 108.254 108.800 0.093 0.000 2.143 81 G HA2 -0.316 3.648 3.960 0.006 0.000 0.249 81 G HA3 -0.316 3.648 3.960 0.006 0.000 0.249 81 G C 0.112 175.015 174.900 0.004 0.000 0.981 81 G CA 0.184 45.307 45.100 0.039 0.000 0.665 81 G HN 0.677 nan 8.290 nan 0.000 0.528 82 N N -0.533 118.171 118.700 0.006 0.000 2.469 82 N HA 0.657 5.401 4.740 0.006 0.000 0.286 82 N C 0.774 176.263 175.510 -0.035 0.000 1.275 82 N CA -0.665 52.373 53.050 -0.020 0.000 0.790 82 N CB 1.081 39.568 38.487 -0.002 0.000 1.446 82 N HN 0.421 nan 8.380 nan 0.000 0.501 83 M N 0.276 119.848 119.600 -0.047 0.000 2.228 83 M HA 0.137 4.621 4.480 0.006 0.000 0.303 83 M C 0.407 176.678 176.300 -0.049 0.000 1.099 83 M CA -0.037 55.237 55.300 -0.044 0.000 1.171 83 M CB 0.136 32.708 32.600 -0.048 0.000 1.412 83 M HN 0.434 nan 8.290 nan 0.000 0.447 84 S N 1.358 117.024 115.700 -0.057 0.000 2.593 84 S HA 0.366 4.840 4.470 0.006 0.000 0.269 84 S C 1.173 175.682 174.600 -0.152 0.000 1.334 84 S CA -0.464 57.667 58.200 -0.116 0.000 1.015 84 S CB 0.916 64.008 63.200 -0.180 0.000 0.912 84 S HN 0.917 nan 8.310 nan 0.000 0.541 85 G N 0.971 109.675 108.800 -0.159 0.000 2.469 85 G HA2 -0.239 3.725 3.960 0.006 0.000 0.219 85 G HA3 -0.239 3.725 3.960 0.006 0.000 0.219 85 G C 1.246 176.038 174.900 -0.179 0.000 1.150 85 G CA 1.089 46.109 45.100 -0.133 0.000 0.763 85 G HN 0.743 nan 8.290 nan 0.000 0.561 86 Q N -0.857 118.730 119.800 -0.355 0.000 2.084 86 Q HA 0.028 4.372 4.340 0.006 0.000 0.202 86 Q C 2.390 178.274 176.000 -0.192 0.000 0.978 86 Q CA 1.589 57.163 55.803 -0.381 0.000 0.844 86 Q CB -0.322 27.876 28.738 -0.899 0.000 0.898 86 Q HN 0.524 nan 8.270 nan 0.000 0.426 87 M N -0.098 119.391 119.600 -0.185 0.000 2.200 87 M HA -0.057 4.427 4.480 0.006 0.000 0.265 87 M C 1.880 178.214 176.300 0.057 0.000 1.066 87 M CA 1.469 56.764 55.300 -0.010 0.000 1.127 87 M CB 0.008 32.613 32.600 0.008 0.000 1.379 87 M HN -0.055 nan 8.290 nan 0.000 0.420 88 R N -0.428 120.065 120.500 -0.011 0.000 2.073 88 R HA -0.083 4.261 4.340 0.006 0.000 0.234 88 R C 1.868 178.175 176.300 0.013 0.000 1.134 88 R CA 2.540 58.635 56.100 -0.008 0.000 0.952 88 R CB -1.233 29.044 30.300 -0.039 0.000 0.850 88 R HN 0.457 nan 8.270 nan 0.000 0.433 89 T N 0.514 115.071 114.554 0.005 0.000 2.720 89 T HA -0.153 4.201 4.350 0.006 0.000 0.268 89 T C 1.439 176.175 174.700 0.060 0.000 1.037 89 T CA 1.577 63.684 62.100 0.011 0.000 1.144 89 T CB -0.451 68.412 68.868 -0.007 0.000 0.864 89 T HN 0.269 nan 8.240 nan 0.000 0.444 90 F N 1.441 121.369 119.950 -0.036 0.000 2.075 90 F HA 0.031 4.562 4.527 0.006 0.000 0.297 90 F C 1.931 177.744 175.800 0.021 0.000 1.113 90 F CA 1.153 59.150 58.000 -0.006 0.000 1.218 90 F CB -0.364 38.639 39.000 0.004 0.000 0.984 90 F HN 0.025 nan 8.300 nan 0.000 0.472 91 L N -0.049 121.288 121.223 0.190 0.000 2.275 91 L HA -0.183 4.161 4.340 0.006 0.000 0.215 91 L C 1.409 178.276 176.870 -0.005 0.000 1.119 91 L CA 0.966 55.865 54.840 0.100 0.000 0.790 91 L CB -0.702 41.432 42.059 0.125 0.000 0.919 91 L HN 0.073 nan 8.230 nan 0.000 0.443 92 D N -0.272 120.109 120.400 -0.031 0.000 2.378 92 D HA -0.114 4.529 4.640 0.006 0.000 0.227 92 D C 1.545 177.799 176.300 -0.077 0.000 1.012 92 D CA 0.754 54.720 54.000 -0.057 0.000 0.905 92 D CB 0.087 40.853 40.800 -0.056 0.000 0.895 92 D HN 0.424 nan 8.370 nan 0.000 0.532 93 Q N -0.716 119.002 119.800 -0.136 0.000 2.220 93 Q HA 0.066 4.410 4.340 0.006 0.000 0.205 93 Q C 0.861 176.778 176.000 -0.138 0.000 0.865 93 Q CA 0.180 55.888 55.803 -0.159 0.000 0.960 93 Q CB 0.498 29.094 28.738 -0.238 0.000 1.097 93 Q HN 0.184 nan 8.270 nan 0.000 0.493 94 T N -4.346 110.175 114.554 -0.055 0.000 3.186 94 T HA 0.172 4.526 4.350 0.006 0.000 0.257 94 T C 1.585 176.420 174.700 0.226 0.000 1.029 94 T CA 0.250 62.392 62.100 0.070 0.000 0.916 94 T CB 0.515 69.463 68.868 0.133 0.000 1.041 94 T HN 0.235 nan 8.240 nan 0.000 0.562 95 G N 1.909 110.784 108.800 0.125 0.000 2.440 95 G HA2 -0.030 3.933 3.960 0.006 0.000 0.218 95 G HA3 -0.030 3.933 3.960 0.006 0.000 0.218 95 G C 1.533 176.577 174.900 0.240 0.000 1.154 95 G CA 0.554 45.749 45.100 0.158 0.000 0.767 95 G HN 0.608 nan 8.290 nan 0.000 0.552 96 G N 1.041 109.935 108.800 0.156 0.000 2.446 96 G HA2 -0.206 3.758 3.960 0.006 0.000 0.217 96 G HA3 -0.206 3.758 3.960 0.006 0.000 0.217 96 G C 1.802 176.801 174.900 0.166 0.000 1.168 96 G CA 0.887 46.068 45.100 0.135 0.000 0.771 96 G HN 0.432 nan 8.290 nan 0.000 0.551 97 L N -1.378 119.967 121.223 0.203 0.000 2.083 97 L HA -0.047 4.296 4.340 0.006 0.000 0.209 97 L C 2.616 179.679 176.870 0.322 0.000 1.083 97 L CA 1.347 56.327 54.840 0.233 0.000 0.752 97 L CB -0.447 41.745 42.059 0.222 0.000 0.899 97 L HN 0.480 nan 8.230 nan 0.000 0.433 98 W N 1.165 122.609 121.300 0.240 0.000 2.354 98 W HA -0.212 4.452 4.660 0.006 0.000 0.315 98 W C 2.596 179.152 176.519 0.061 0.000 1.206 98 W CA 1.828 59.217 57.345 0.074 0.000 1.290 98 W CB -0.221 29.140 29.460 -0.164 0.000 1.152 98 W HN 0.082 nan 8.180 nan 0.000 0.489 99 A N 0.034 122.953 122.820 0.165 0.000 1.986 99 A HA -0.245 4.079 4.320 0.006 0.000 0.220 99 A C 1.995 179.476 177.584 -0.172 0.000 1.171 99 A CA 2.572 54.571 52.037 -0.064 0.000 0.640 99 A CB -1.380 17.717 19.000 0.161 0.000 0.811 99 A HN 0.436 nan 8.150 nan 0.000 0.451 100 S N -2.154 113.501 115.700 -0.076 0.000 2.556 100 S HA 0.397 4.871 4.470 0.006 0.000 0.216 100 S C 1.302 175.852 174.600 -0.083 0.000 0.970 100 S CA 0.956 59.116 58.200 -0.066 0.000 0.912 100 S CB -0.319 62.878 63.200 -0.005 0.000 0.790 100 S HN 1.916 nan 8.310 nan 0.000 0.504 101 G N 1.090 109.814 108.800 -0.126 0.000 2.225 101 G HA2 -0.257 3.707 3.960 0.006 0.000 0.267 101 G HA3 -0.257 3.707 3.960 0.006 0.000 0.267 101 G C 0.922 175.869 174.900 0.078 0.000 1.024 101 G CA 0.210 45.280 45.100 -0.050 0.000 0.784 101 G HN 1.171 nan 8.290 nan 0.000 0.507 102 A N -0.950 121.929 122.820 0.099 0.000 2.070 102 A HA 0.317 4.640 4.320 0.006 0.000 0.220 102 A C 2.162 179.825 177.584 0.132 0.000 1.159 102 A CA 1.625 53.724 52.037 0.104 0.000 0.656 102 A CB -0.094 18.964 19.000 0.096 0.000 0.800 102 A HN 0.872 nan 8.150 nan 0.000 0.453 103 L N -2.381 118.954 121.223 0.187 0.000 2.693 103 L HA 0.216 4.560 4.340 0.006 0.000 0.235 103 L C 0.359 177.332 176.870 0.172 0.000 1.127 103 L CA -0.510 54.425 54.840 0.157 0.000 0.914 103 L CB -0.136 41.978 42.059 0.093 0.000 1.193 103 L HN 0.405 nan 8.230 nan 0.000 0.502 104 Y N 1.420 121.771 120.300 0.086 0.000 2.632 104 Y HA 0.214 4.768 4.550 0.006 0.000 0.329 104 Y C 1.509 177.434 175.900 0.040 0.000 1.174 104 Y CA 1.197 59.331 58.100 0.056 0.000 1.469 104 Y CB 0.740 39.202 38.460 0.003 0.000 1.242 104 Y HN 0.273 nan 8.280 nan 0.000 0.540 105 G N 3.746 112.480 108.800 -0.111 0.000 2.184 105 G HA2 -0.330 3.634 3.960 0.006 0.000 0.264 105 G HA3 -0.330 3.634 3.960 0.006 0.000 0.264 105 G C 0.308 175.218 174.900 0.016 0.000 0.975 105 G CA 0.319 45.422 45.100 0.004 0.000 0.642 105 G HN 0.582 nan 8.290 nan 0.000 0.536 106 K N -0.016 120.403 120.400 0.032 0.000 2.258 106 K HA 0.552 4.876 4.320 0.006 0.000 0.264 106 K C 0.858 177.472 176.600 0.024 0.000 1.007 106 K CA -0.518 55.795 56.287 0.044 0.000 0.941 106 K CB 0.754 33.300 32.500 0.077 0.000 0.966 106 K HN 0.217 nan 8.250 nan 0.000 0.480 107 L N 1.934 123.169 121.223 0.020 0.000 2.380 107 L HA 0.310 4.654 4.340 0.006 0.000 0.273 107 L C 0.087 176.991 176.870 0.057 0.000 1.138 107 L CA -0.302 54.539 54.840 0.002 0.000 0.832 107 L CB 1.000 43.038 42.059 -0.034 0.000 1.124 107 L HN 0.698 nan 8.230 nan 0.000 0.454 108 A N 2.684 125.548 122.820 0.073 0.000 2.435 108 A HA 0.831 5.155 4.320 0.006 0.000 0.304 108 A C -0.708 176.986 177.584 0.183 0.000 1.064 108 A CA -0.413 51.748 52.037 0.206 0.000 0.727 108 A CB 2.136 21.302 19.000 0.278 0.000 1.284 108 A HN 0.552 nan 8.150 nan 0.000 0.415 109 S N -0.427 115.468 115.700 0.326 0.000 2.588 109 S HA 0.731 5.205 4.470 0.006 0.000 0.269 109 S C -1.754 173.141 174.600 0.491 0.000 1.157 109 S CA -0.314 58.097 58.200 0.352 0.000 0.824 109 S CB 1.607 64.946 63.200 0.231 0.000 1.126 109 S HN 1.307 nan 8.310 nan 0.000 0.464 110 V N 3.284 123.505 119.914 0.512 0.000 2.888 110 V HA 0.713 4.837 4.120 0.006 0.000 0.309 110 V C -1.122 175.225 176.094 0.421 0.000 1.114 110 V CA -0.769 61.786 62.300 0.425 0.000 0.940 110 V CB 1.488 33.495 31.823 0.308 0.000 1.021 110 V HN 0.829 nan 8.190 nan 0.000 0.426 111 F N 1.132 121.197 119.950 0.192 0.000 2.593 111 F HA 0.954 5.485 4.527 0.006 0.000 0.320 111 F C -0.193 175.677 175.800 0.116 0.000 1.060 111 F CA -0.724 57.360 58.000 0.140 0.000 0.940 111 F CB 2.119 41.188 39.000 0.115 0.000 1.268 111 F HN 0.474 nan 8.300 nan 0.000 0.475 112 S N 0.438 116.260 115.700 0.203 0.000 2.671 112 S HA 0.760 5.234 4.470 0.006 0.000 0.277 112 S C -1.628 173.044 174.600 0.119 0.000 1.165 112 S CA -0.504 57.742 58.200 0.078 0.000 0.822 112 S CB 1.861 65.078 63.200 0.029 0.000 1.150 112 S HN 1.047 nan 8.310 nan 0.000 0.479 113 S N 0.770 116.512 115.700 0.070 0.000 2.540 113 S HA 0.819 5.292 4.470 0.006 0.000 0.275 113 S C -1.001 173.602 174.600 0.004 0.000 1.123 113 S CA -0.103 58.129 58.200 0.053 0.000 0.907 113 S CB 1.396 64.645 63.200 0.082 0.000 1.081 113 S HN 1.114 nan 8.310 nan 0.000 0.476 114 T N 0.554 115.091 114.554 -0.027 0.000 2.883 114 T HA 0.650 5.004 4.350 0.006 0.000 0.296 114 T C 1.197 175.843 174.700 -0.089 0.000 1.117 114 T CA -0.217 61.854 62.100 -0.047 0.000 1.006 114 T CB 0.965 69.821 68.868 -0.021 0.000 1.191 114 T HN 0.710 nan 8.240 nan 0.000 0.508 115 G N 0.394 109.141 108.800 -0.088 0.000 2.414 115 G HA2 0.096 4.060 3.960 0.006 0.000 0.215 115 G HA3 0.096 4.060 3.960 0.006 0.000 0.215 115 G C 1.102 175.963 174.900 -0.064 0.000 1.188 115 G CA 1.305 46.346 45.100 -0.098 0.000 0.783 115 G HN 1.324 nan 8.290 nan 0.000 0.537 116 T N -4.355 110.178 114.554 -0.035 0.000 3.332 116 T HA 0.503 4.857 4.350 0.006 0.000 0.304 116 T C 1.364 176.062 174.700 -0.004 0.000 0.971 116 T CA 0.670 62.760 62.100 -0.018 0.000 0.954 116 T CB 0.661 69.524 68.868 -0.008 0.000 1.175 116 T HN 1.471 nan 8.240 nan 0.000 0.519 117 G N 1.255 110.053 108.800 -0.003 0.000 2.490 117 G HA2 -0.090 3.874 3.960 0.006 0.000 0.214 117 G HA3 -0.090 3.874 3.960 0.006 0.000 0.214 117 G C 0.667 175.578 174.900 0.018 0.000 1.151 117 G CA -0.186 44.920 45.100 0.010 0.000 0.684 117 G HN 1.203 nan 8.290 nan 0.000 0.518 118 G N 0.144 108.957 108.800 0.021 0.000 2.254 118 G HA2 0.498 4.462 3.960 0.006 0.000 0.253 118 G HA3 0.498 4.462 3.960 0.006 0.000 0.253 118 G C 1.504 176.424 174.900 0.034 0.000 1.246 118 G CA 1.903 47.022 45.100 0.031 0.000 0.946 118 G HN 2.141 nan 8.290 nan 0.000 0.474 119 G N 1.943 110.761 108.800 0.031 0.000 2.213 119 G HA2 -0.331 3.633 3.960 0.006 0.000 0.236 119 G HA3 -0.331 3.633 3.960 0.006 0.000 0.236 119 G C 1.276 176.180 174.900 0.007 0.000 0.991 119 G CA 0.929 46.044 45.100 0.024 0.000 0.629 119 G HN 1.020 nan 8.290 nan 0.000 0.517 120 Q N 0.218 120.029 119.800 0.017 0.000 2.135 120 Q HA -0.034 4.310 4.340 0.006 0.000 0.204 120 Q C 1.966 177.976 176.000 0.017 0.000 0.981 120 Q CA 1.728 57.543 55.803 0.020 0.000 0.856 120 Q CB -0.419 28.345 28.738 0.042 0.000 0.902 120 Q HN 0.662 nan 8.270 nan 0.000 0.425 121 E N 0.817 121.042 120.200 0.042 0.000 2.028 121 E HA -0.166 4.188 4.350 0.006 0.000 0.191 121 E C 2.336 178.828 176.600 -0.180 0.000 0.988 121 E CA 1.127 57.547 56.400 0.035 0.000 0.799 121 E CB -0.005 29.775 29.700 0.134 0.000 0.755 121 E HN 0.396 nan 8.360 nan 0.000 0.447 122 Q N 0.260 119.985 119.800 -0.125 0.000 2.135 122 Q HA -0.137 4.207 4.340 0.006 0.000 0.204 122 Q C 2.286 178.189 176.000 -0.161 0.000 0.981 122 Q CA 1.457 57.170 55.803 -0.150 0.000 0.856 122 Q CB -0.674 28.018 28.738 -0.075 0.000 0.902 122 Q HN 0.283 nan 8.270 nan 0.000 0.425 123 T N 1.769 116.253 114.554 -0.118 0.000 2.708 123 T HA -0.079 4.275 4.350 0.006 0.000 0.266 123 T C 2.080 176.670 174.700 -0.183 0.000 1.037 123 T CA 1.024 63.057 62.100 -0.112 0.000 1.146 123 T CB -0.205 68.623 68.868 -0.066 0.000 0.865 123 T HN 0.201 nan 8.240 nan 0.000 0.435 124 I N 1.706 122.130 120.570 -0.244 0.000 2.142 124 I HA -0.190 3.984 4.170 0.006 0.000 0.240 124 I C 2.980 178.634 176.117 -0.772 0.000 1.078 124 I CA 1.685 62.736 61.300 -0.414 0.000 1.343 124 I CB -0.852 36.934 38.000 -0.356 0.000 1.046 124 I HN 0.398 nan 8.210 nan 0.000 0.405 125 T N -1.701 112.359 114.554 -0.824 0.000 2.867 125 T HA -0.132 4.221 4.350 0.006 0.000 0.268 125 T C 1.924 176.458 174.700 -0.277 0.000 1.057 125 T CA 1.286 62.919 62.100 -0.777 0.000 1.136 125 T CB -0.620 67.859 68.868 -0.647 0.000 0.874 125 T HN 0.457 nan 8.240 nan 0.000 0.466 126 S N 0.831 116.400 115.700 -0.218 0.000 2.453 126 S HA -0.060 4.414 4.470 0.006 0.000 0.231 126 S C 2.021 176.577 174.600 -0.073 0.000 1.005 126 S CA 0.978 59.117 58.200 -0.102 0.000 0.949 126 S CB -1.078 62.067 63.200 -0.090 0.000 0.774 126 S HN 0.543 nan 8.310 nan 0.000 0.510 127 T N 0.867 115.353 114.554 -0.113 0.000 2.812 127 T HA -0.008 4.346 4.350 0.006 0.000 0.264 127 T C 1.270 176.000 174.700 0.050 0.000 1.042 127 T CA 0.983 63.032 62.100 -0.084 0.000 1.140 127 T CB -0.403 68.394 68.868 -0.119 0.000 0.870 127 T HN 0.486 nan 8.240 nan 0.000 0.445 128 W N 2.193 123.449 121.300 -0.073 0.000 2.305 128 W HA -0.146 4.516 4.660 0.004 0.000 0.308 128 W C 2.588 179.097 176.519 -0.017 0.000 1.226 128 W CA 0.831 58.151 57.345 -0.043 0.000 1.253 128 W CB -1.882 27.566 29.460 -0.020 0.000 1.146 128 W HN 0.274 nan 8.180 nan 0.000 0.507 129 T N -0.094 114.601 114.554 0.235 0.000 2.597 129 T HA -0.264 4.090 4.350 0.006 0.000 0.267 129 T C 1.698 176.533 174.700 0.226 0.000 1.053 129 T CA 2.965 65.182 62.100 0.195 0.000 1.165 129 T CB -0.965 67.973 68.868 0.117 0.000 0.863 129 T HN 0.083 nan 8.240 nan 0.000 0.427 130 T N 2.124 116.731 114.554 0.087 0.000 2.720 130 T HA -0.052 4.302 4.350 0.006 0.000 0.268 130 T C 1.882 176.679 174.700 0.162 0.000 1.037 130 T CA 0.819 62.949 62.100 0.049 0.000 1.144 130 T CB -0.417 68.425 68.868 -0.042 0.000 0.864 130 T HN 0.056 nan 8.240 nan 0.000 0.444 131 L N 1.222 122.496 121.223 0.086 0.000 2.042 131 L HA 0.029 4.372 4.340 0.006 0.000 0.210 131 L C 2.802 179.761 176.870 0.148 0.000 1.076 131 L CA 1.503 56.401 54.840 0.096 0.000 0.749 131 L CB -1.507 40.564 42.059 0.020 0.000 0.893 131 L HN 0.244 nan 8.230 nan 0.000 0.432 132 A N -1.750 121.147 122.820 0.130 0.000 1.969 132 A HA -0.202 4.122 4.320 0.006 0.000 0.218 132 A C 2.190 179.823 177.584 0.083 0.000 1.169 132 A CA 1.183 53.258 52.037 0.062 0.000 0.635 132 A CB -0.758 18.268 19.000 0.042 0.000 0.810 132 A HN 0.522 nan 8.150 nan 0.000 0.445 133 H N -1.474 117.645 119.070 0.081 0.000 2.421 133 H HA -0.101 4.459 4.556 0.006 0.000 0.298 133 H C 1.210 176.669 175.328 0.217 0.000 1.087 133 H CA 1.465 57.580 56.048 0.111 0.000 1.330 133 H CB -0.056 29.697 29.762 -0.015 0.000 1.388 133 H HN 0.589 nan 8.280 nan 0.000 0.526 134 H N -0.249 119.021 119.070 0.334 0.000 2.556 134 H HA 0.023 4.583 4.556 0.006 0.000 0.268 134 H C 1.379 176.745 175.328 0.065 0.000 0.996 134 H CA 0.739 56.953 56.048 0.278 0.000 1.157 134 H CB 0.258 30.155 29.762 0.224 0.000 1.355 134 H HN 0.595 nan 8.280 nan 0.000 0.597 135 G N 1.136 109.934 108.800 -0.004 0.000 2.155 135 G HA2 -0.304 3.660 3.960 0.006 0.000 0.257 135 G HA3 -0.304 3.660 3.960 0.006 0.000 0.257 135 G C 0.406 175.039 174.900 -0.445 0.000 0.983 135 G CA 0.289 45.081 45.100 -0.513 0.000 0.676 135 G HN 0.267 nan 8.290 nan 0.000 0.528 136 M N 0.389 119.912 119.600 -0.128 0.000 2.238 136 M HA 0.370 4.854 4.480 0.006 0.000 0.347 136 M C 0.772 177.003 176.300 -0.115 0.000 1.173 136 M CA -0.225 55.031 55.300 -0.072 0.000 1.147 136 M CB 1.315 33.947 32.600 0.053 0.000 1.547 136 M HN -0.094 nan 8.290 nan 0.000 0.455 137 V N 4.877 124.729 119.914 -0.103 0.000 2.455 137 V HA 0.212 4.336 4.120 0.006 0.000 0.273 137 V C 0.144 176.161 176.094 -0.128 0.000 1.045 137 V CA -0.081 62.149 62.300 -0.116 0.000 0.976 137 V CB 0.441 32.211 31.823 -0.089 0.000 0.993 137 V HN 0.613 nan 8.190 nan 0.000 0.475 138 I N 5.463 125.907 120.570 -0.210 0.000 2.336 138 I HA 0.365 4.539 4.170 0.006 0.000 0.292 138 I C -0.413 175.521 176.117 -0.305 0.000 0.991 138 I CA -0.428 60.670 61.300 -0.337 0.000 1.227 138 I CB 1.783 39.387 38.000 -0.660 0.000 1.366 138 I HN 0.283 nan 8.210 nan 0.000 0.466 139 V N 8.463 128.264 119.914 -0.187 0.000 2.326 139 V HA 0.364 4.488 4.120 0.006 0.000 0.281 139 V C -2.153 174.003 176.094 0.103 0.000 1.015 139 V CA -1.492 60.765 62.300 -0.072 0.000 0.823 139 V CB 0.995 32.743 31.823 -0.125 0.000 1.009 139 V HN 0.569 nan 8.190 nan 0.000 0.436 140 P HA 0.472 nan 4.420 nan 0.000 0.281 140 P C 0.769 178.316 177.300 0.412 0.000 1.281 140 P CA -0.566 62.785 63.100 0.418 0.000 0.811 140 P CB 1.448 33.416 31.700 0.446 0.000 1.154 141 I N -4.322 116.490 120.570 0.403 0.000 3.854 141 I HA 0.341 4.515 4.170 0.006 0.000 0.312 141 I C 1.073 177.360 176.117 0.284 0.000 1.273 141 I CA 0.204 61.747 61.300 0.405 0.000 1.298 141 I CB -0.643 37.597 38.000 0.400 0.000 1.071 141 I HN 0.513 nan 8.210 nan 0.000 0.428 142 G N 3.054 111.983 108.800 0.215 0.000 2.552 142 G HA2 -0.381 3.583 3.960 0.006 0.000 0.265 142 G HA3 -0.381 3.583 3.960 0.006 0.000 0.265 142 G C 0.419 175.421 174.900 0.170 0.000 1.234 142 G CA 0.522 45.706 45.100 0.141 0.000 0.944 142 G HN 0.763 nan 8.290 nan 0.000 0.568 143 Y N 0.721 121.001 120.300 -0.033 0.000 2.465 143 Y HA 0.530 5.085 4.550 0.007 0.000 0.311 143 Y C 2.226 178.057 175.900 -0.115 0.000 1.204 143 Y CA 0.444 58.504 58.100 -0.067 0.000 1.272 143 Y CB -0.719 37.708 38.460 -0.056 0.000 1.083 143 Y HN 0.922 nan 8.280 nan 0.000 0.508 144 A N 2.245 125.115 122.820 0.084 0.000 1.882 144 A HA -0.350 3.974 4.320 0.006 0.000 0.220 144 A C 2.538 179.924 177.584 -0.331 0.000 1.253 144 A CA 3.053 54.920 52.037 -0.283 0.000 0.664 144 A CB -1.503 17.262 19.000 -0.391 0.000 0.838 144 A HN 0.803 nan 8.150 nan 0.000 0.460 145 A N -1.734 120.976 122.820 -0.185 0.000 1.893 145 A HA -0.179 4.145 4.320 0.006 0.000 0.222 145 A C 2.185 179.653 177.584 -0.194 0.000 1.309 145 A CA 3.582 55.531 52.037 -0.148 0.000 0.681 145 A CB -1.470 17.487 19.000 -0.072 0.000 0.842 145 A HN 1.542 nan 8.150 nan 0.000 0.468 146 Q N -0.871 118.806 119.800 -0.204 0.000 2.380 146 Q HA 0.467 4.810 4.340 0.006 0.000 0.254 146 Q C 0.198 175.934 176.000 -0.440 0.000 0.927 146 Q CA 1.797 57.458 55.803 -0.236 0.000 0.950 146 Q CB -1.612 27.041 28.738 -0.141 0.000 1.206 146 Q HN 1.642 nan 8.270 nan 0.000 0.414 157 G N -0.134 108.667 108.800 0.002 0.000 2.642 157 G HA2 0.773 4.737 3.960 0.006 0.000 0.291 157 G HA3 0.773 4.737 3.960 0.006 0.000 0.291 157 G C -0.065 174.822 174.900 -0.022 0.000 1.345 157 G CA 0.096 45.200 45.100 0.006 0.000 1.043 157 G HN 0.953 nan 8.290 nan 0.000 0.528 158 T N -2.747 111.783 114.554 -0.039 0.000 2.903 158 T HA 0.600 4.953 4.350 0.006 0.000 0.299 158 T C -2.135 172.439 174.700 -0.210 0.000 1.093 158 T CA -1.442 60.554 62.100 -0.174 0.000 1.002 158 T CB 2.734 71.525 68.868 -0.128 0.000 1.127 158 T HN 0.261 nan 8.240 nan 0.000 0.488 159 P HA 0.032 nan 4.420 nan 0.000 0.237 159 P C 0.406 177.660 177.300 -0.077 0.000 1.178 159 P CA 0.450 63.417 63.100 -0.220 0.000 0.766 159 P CB -0.180 31.377 31.700 -0.237 0.000 0.876 160 Y N 0.525 120.939 120.300 0.191 0.000 2.365 160 Y HA 0.394 4.947 4.550 0.005 0.000 0.293 160 Y C 1.787 177.883 175.900 0.327 0.000 1.119 160 Y CA 0.438 58.690 58.100 0.254 0.000 1.203 160 Y CB -0.538 37.833 38.460 -0.149 0.000 1.026 160 Y HN -0.010 nan 8.280 nan 0.000 0.549 161 G N -1.310 107.683 108.800 0.322 0.000 2.368 161 G HA2 0.529 4.493 3.960 0.006 0.000 0.293 161 G HA3 0.529 4.493 3.960 0.006 0.000 0.293 161 G C -1.522 173.526 174.900 0.247 0.000 1.467 161 G CA -0.622 44.674 45.100 0.327 0.000 0.804 161 G HN 0.226 nan 8.290 nan 0.000 0.535 162 A N 0.005 122.983 122.820 0.263 0.000 2.498 162 A HA 0.728 5.051 4.320 0.006 0.000 0.239 162 A C 0.903 178.617 177.584 0.218 0.000 1.068 162 A CA 1.060 53.218 52.037 0.202 0.000 0.766 162 A CB -0.009 19.085 19.000 0.156 0.000 1.003 162 A HN 2.103 nan 8.150 nan 0.000 0.497 163 T N -1.231 113.413 114.554 0.151 0.000 2.883 163 T HA 0.752 5.106 4.350 0.006 0.000 0.296 163 T C -0.391 174.372 174.700 0.104 0.000 1.117 163 T CA -0.336 61.846 62.100 0.137 0.000 1.006 163 T CB 1.841 70.769 68.868 0.099 0.000 1.191 163 T HN 0.934 nan 8.240 nan 0.000 0.508 164 T N 0.723 115.335 114.554 0.097 0.000 2.903 164 T HA 0.623 4.976 4.350 0.006 0.000 0.299 164 T C -1.359 173.362 174.700 0.034 0.000 1.093 164 T CA -0.869 61.275 62.100 0.073 0.000 1.002 164 T CB 0.935 69.864 68.868 0.102 0.000 1.127 164 T HN 0.617 nan 8.240 nan 0.000 0.488 165 I N 3.721 124.300 120.570 0.015 0.000 2.336 165 I HA 0.422 4.595 4.170 0.006 0.000 0.292 165 I C 1.198 177.272 176.117 -0.071 0.000 0.991 165 I CA -0.605 60.679 61.300 -0.027 0.000 1.227 165 I CB 1.025 39.017 38.000 -0.013 0.000 1.366 165 I HN 0.875 nan 8.210 nan 0.000 0.466 166 A N 4.546 127.245 122.820 -0.202 0.000 2.195 166 A HA 0.507 4.831 4.320 0.006 0.000 0.210 166 A C 1.092 178.566 177.584 -0.183 0.000 1.165 166 A CA 0.469 52.252 52.037 -0.423 0.000 0.806 166 A CB -0.353 18.085 19.000 -0.938 0.000 0.847 166 A HN 1.130 nan 8.150 nan 0.000 0.482 167 G N -2.268 106.466 108.800 -0.110 0.000 2.758 167 G HA2 0.157 4.121 3.960 0.006 0.000 0.686 167 G HA3 0.157 4.121 3.960 0.006 0.000 0.686 167 G C 0.923 175.774 174.900 -0.081 0.000 1.389 167 G CA -0.306 44.754 45.100 -0.066 0.000 0.845 167 G HN 1.154 nan 8.290 nan 0.000 0.572 168 G N -0.129 108.638 108.800 -0.055 0.000 2.442 168 G HA2 -0.039 3.925 3.960 0.006 0.000 0.219 168 G HA3 -0.039 3.925 3.960 0.006 0.000 0.219 168 G C 1.188 176.045 174.900 -0.070 0.000 1.141 168 G CA 1.989 47.058 45.100 -0.053 0.000 0.763 168 G HN 1.474 nan 8.290 nan 0.000 0.554 169 D N -1.609 118.749 120.400 -0.070 0.000 2.363 169 D HA 0.296 4.940 4.640 0.006 0.000 0.214 169 D C 1.612 177.843 176.300 -0.114 0.000 1.093 169 D CA 0.372 54.320 54.000 -0.086 0.000 0.837 169 D CB -0.381 40.383 40.800 -0.060 0.000 0.948 169 D HN 0.442 nan 8.370 nan 0.000 0.507 170 G N 0.523 109.252 108.800 -0.118 0.000 2.162 170 G HA2 -0.371 3.593 3.960 0.006 0.000 0.260 170 G HA3 -0.371 3.593 3.960 0.006 0.000 0.260 170 G C 1.159 176.105 174.900 0.077 0.000 0.976 170 G CA 0.829 45.872 45.100 -0.095 0.000 0.655 170 G HN 0.714 nan 8.290 nan 0.000 0.533 171 S N -0.915 114.804 115.700 0.031 0.000 2.558 171 S HA 0.266 4.740 4.470 0.006 0.000 0.217 171 S C 1.117 175.769 174.600 0.086 0.000 0.975 171 S CA 0.697 58.928 58.200 0.052 0.000 0.912 171 S CB 0.325 63.529 63.200 0.007 0.000 0.776 171 S HN 0.730 nan 8.310 nan 0.000 0.526 172 R N 1.384 121.945 120.500 0.103 0.000 2.594 172 R HA 0.218 4.562 4.340 0.006 0.000 0.272 172 R C -0.468 175.941 176.300 0.182 0.000 1.074 172 R CA -0.069 56.088 56.100 0.094 0.000 1.105 172 R CB 0.350 30.678 30.300 0.047 0.000 1.008 172 R HN 0.283 nan 8.270 nan 0.000 0.472 173 Q N 3.014 122.877 119.800 0.104 0.000 2.301 173 Q HA 0.410 4.754 4.340 0.006 0.000 0.267 173 Q C -2.297 173.751 176.000 0.081 0.000 1.035 173 Q CA -2.259 53.596 55.803 0.087 0.000 0.856 173 Q CB 1.675 30.421 28.738 0.014 0.000 1.337 173 Q HN 0.547 nan 8.270 nan 0.000 0.450 174 P HA -0.011 nan 4.420 nan 0.000 0.268 174 P C -0.315 177.001 177.300 0.027 0.000 1.204 174 P CA 0.181 63.316 63.100 0.058 0.000 0.768 174 P CB 0.510 32.240 31.700 0.050 0.000 0.842 175 S N 2.377 118.090 115.700 0.023 0.000 2.614 175 S HA 0.074 4.548 4.470 0.006 0.000 0.265 175 S C 1.277 175.879 174.600 0.002 0.000 1.303 175 S CA -0.480 57.726 58.200 0.009 0.000 1.000 175 S CB 0.581 63.785 63.200 0.007 0.000 0.935 175 S HN 0.338 nan 8.310 nan 0.000 0.551 176 Q N 1.170 120.968 119.800 -0.004 0.000 2.112 176 Q HA -0.195 4.149 4.340 0.006 0.000 0.206 176 Q C 1.931 177.926 176.000 -0.008 0.000 0.987 176 Q CA 2.177 57.975 55.803 -0.008 0.000 0.858 176 Q CB -0.741 27.991 28.738 -0.011 0.000 0.905 176 Q HN 0.875 nan 8.270 nan 0.000 0.420 177 E N 0.755 120.950 120.200 -0.009 0.000 2.072 177 E HA -0.142 4.211 4.350 0.006 0.000 0.191 177 E C 1.978 178.576 176.600 -0.004 0.000 0.985 177 E CA 1.012 57.404 56.400 -0.013 0.000 0.801 177 E CB -0.037 29.653 29.700 -0.017 0.000 0.750 177 E HN 0.446 nan 8.360 nan 0.000 0.452 178 E N 0.308 120.511 120.200 0.005 0.000 2.051 178 E HA -0.148 4.206 4.350 0.006 0.000 0.192 178 E C 2.052 178.658 176.600 0.010 0.000 0.991 178 E CA 0.833 57.242 56.400 0.016 0.000 0.799 178 E CB -0.108 29.608 29.700 0.028 0.000 0.748 178 E HN 0.222 nan 8.360 nan 0.000 0.449 179 L N 0.612 121.834 121.223 -0.002 0.000 2.083 179 L HA -0.165 4.178 4.340 0.006 0.000 0.209 179 L C 2.485 179.347 176.870 -0.012 0.000 1.083 179 L CA 0.754 55.583 54.840 -0.019 0.000 0.752 179 L CB -0.302 41.742 42.059 -0.024 0.000 0.899 179 L HN 0.067 nan 8.230 nan 0.000 0.433 180 S N 0.056 115.756 115.700 0.000 0.000 2.383 180 S HA -0.074 4.400 4.470 0.006 0.000 0.227 180 S C 1.956 176.587 174.600 0.051 0.000 1.026 180 S CA 1.057 59.266 58.200 0.015 0.000 0.981 180 S CB -0.163 63.038 63.200 0.002 0.000 0.818 180 S HN 0.274 nan 8.310 nan 0.000 0.472 181 I N 1.682 122.278 120.570 0.042 0.000 2.252 181 I HA -0.182 3.992 4.170 0.006 0.000 0.245 181 I C 2.665 178.854 176.117 0.121 0.000 1.102 181 I CA 1.033 62.387 61.300 0.090 0.000 1.385 181 I CB -0.471 37.562 38.000 0.056 0.000 1.064 181 I HN 0.244 nan 8.210 nan 0.000 0.414 182 A N 0.724 123.564 122.820 0.033 0.000 1.883 182 A HA -0.246 4.078 4.320 0.006 0.000 0.217 182 A C 2.424 179.970 177.584 -0.064 0.000 1.186 182 A CA 1.717 53.717 52.037 -0.062 0.000 0.624 182 A CB -0.639 18.263 19.000 -0.162 0.000 0.822 182 A HN 0.299 nan 8.150 nan 0.000 0.444 183 R N -2.298 118.188 120.500 -0.023 0.000 2.081 183 R HA -0.167 4.177 4.340 0.006 0.000 0.235 183 R C 2.156 178.473 176.300 0.028 0.000 1.131 183 R CA 1.743 57.834 56.100 -0.016 0.000 0.960 183 R CB -0.500 29.802 30.300 0.003 0.000 0.856 183 R HN 0.728 nan 8.270 nan 0.000 0.436 184 Y N 1.512 121.810 120.300 -0.003 0.000 2.165 184 Y HA -0.318 4.235 4.550 0.006 0.000 0.286 184 Y C 2.459 178.417 175.900 0.095 0.000 1.155 184 Y CA 2.067 60.188 58.100 0.034 0.000 1.164 184 Y CB -0.336 38.134 38.460 0.017 0.000 0.978 184 Y HN 0.088 nan 8.280 nan 0.000 0.513 185 Q N -0.244 119.552 119.800 -0.007 0.000 2.050 185 Q HA -0.122 4.222 4.340 0.006 0.000 0.202 185 Q C 2.481 178.431 176.000 -0.084 0.000 0.980 185 Q CA 1.949 57.745 55.803 -0.012 0.000 0.840 185 Q CB -0.719 28.082 28.738 0.105 0.000 0.898 185 Q HN 0.616 nan 8.270 nan 0.000 0.424 186 G N 0.574 109.317 108.800 -0.095 0.000 2.459 186 G HA2 -0.357 3.607 3.960 0.006 0.000 0.217 186 G HA3 -0.357 3.607 3.960 0.006 0.000 0.217 186 G C 1.201 176.043 174.900 -0.096 0.000 1.183 186 G CA 0.965 46.007 45.100 -0.097 0.000 0.776 186 G HN 0.540 nan 8.290 nan 0.000 0.552 187 E N -0.828 119.311 120.200 -0.102 0.000 2.070 187 E HA -0.251 4.103 4.350 0.006 0.000 0.197 187 E C 2.148 178.699 176.600 -0.082 0.000 1.004 187 E CA 1.335 57.685 56.400 -0.083 0.000 0.805 187 E CB -0.306 29.358 29.700 -0.060 0.000 0.744 187 E HN 0.493 nan 8.360 nan 0.000 0.451 188 Y N 0.706 120.775 120.300 -0.385 0.000 2.163 188 Y HA -0.166 4.387 4.550 0.006 0.000 0.288 188 Y C 2.048 177.848 175.900 -0.167 0.000 1.136 188 Y CA 1.183 59.073 58.100 -0.350 0.000 1.147 188 Y CB -0.575 37.487 38.460 -0.663 0.000 0.987 188 Y HN -0.103 nan 8.280 nan 0.000 0.509 189 V N 0.651 120.387 119.914 -0.295 0.000 2.343 189 V HA -0.286 3.837 4.120 0.006 0.000 0.247 189 V C 2.741 178.734 176.094 -0.170 0.000 1.051 189 V CA 1.826 63.946 62.300 -0.299 0.000 1.036 189 V CB -1.622 30.104 31.823 -0.162 0.000 0.654 189 V HN 0.528 nan 8.190 nan 0.000 0.451 190 A N 0.445 123.202 122.820 -0.104 0.000 1.972 190 A HA -0.078 4.246 4.320 0.006 0.000 0.219 190 A C 2.388 179.945 177.584 -0.045 0.000 1.169 190 A CA 1.875 53.878 52.037 -0.057 0.000 0.635 190 A CB -1.084 17.893 19.000 -0.038 0.000 0.810 190 A HN 0.530 nan 8.150 nan 0.000 0.446 191 G N -0.293 108.480 108.800 -0.044 0.000 2.404 191 G HA2 -0.089 3.875 3.960 0.006 0.000 0.215 191 G HA3 -0.089 3.875 3.960 0.006 0.000 0.215 191 G C 1.378 176.265 174.900 -0.021 0.000 1.174 191 G CA 1.066 46.161 45.100 -0.008 0.000 0.780 191 G HN 0.331 nan 8.290 nan 0.000 0.537 192 L N 1.505 122.680 121.223 -0.080 0.000 2.013 192 L HA -0.020 4.324 4.340 0.006 0.000 0.212 192 L C 3.280 180.114 176.870 -0.060 0.000 1.073 192 L CA 1.820 56.603 54.840 -0.095 0.000 0.753 192 L CB -1.048 40.878 42.059 -0.221 0.000 0.890 192 L HN 0.300 nan 8.230 nan 0.000 0.432 193 A N -1.355 121.429 122.820 -0.061 0.000 1.902 193 A HA -0.151 4.173 4.320 0.006 0.000 0.217 193 A C 2.347 179.924 177.584 -0.012 0.000 1.181 193 A CA 1.886 53.906 52.037 -0.029 0.000 0.623 193 A CB -0.876 18.114 19.000 -0.018 0.000 0.818 193 A HN 0.247 nan 8.150 nan 0.000 0.443 194 V N 0.146 120.055 119.914 -0.010 0.000 2.343 194 V HA -0.268 3.856 4.120 0.006 0.000 0.247 194 V C 2.377 178.472 176.094 0.002 0.000 1.051 194 V CA 2.288 64.587 62.300 -0.001 0.000 1.036 194 V CB -0.723 31.101 31.823 0.002 0.000 0.654 194 V HN 0.531 nan 8.190 nan 0.000 0.451 195 K N -0.341 120.060 120.400 0.002 0.000 2.152 195 K HA -0.099 4.225 4.320 0.006 0.000 0.206 195 K C 1.999 178.601 176.600 0.005 0.000 1.048 195 K CA 1.269 57.560 56.287 0.007 0.000 0.933 195 K CB -0.163 32.344 32.500 0.013 0.000 0.721 195 K HN 0.394 nan 8.250 nan 0.000 0.447 196 L N 0.147 121.370 121.223 -0.000 0.000 2.298 196 L HA -0.014 4.330 4.340 0.006 0.000 0.209 196 L C 1.291 178.164 176.870 0.005 0.000 1.084 196 L CA 0.642 55.483 54.840 0.002 0.000 0.816 196 L CB 0.094 42.151 42.059 -0.002 0.000 0.967 196 L HN 0.187 nan 8.230 nan 0.000 0.460 197 N N -0.515 118.187 118.700 0.004 0.000 2.159 197 N HA 0.144 4.888 4.740 0.006 0.000 0.217 197 N C 0.745 176.256 175.510 0.003 0.000 1.223 197 N CA 0.751 53.804 53.050 0.004 0.000 0.896 197 N CB 1.523 40.014 38.487 0.006 0.000 1.064 197 N HN 0.244 nan 8.380 nan 0.000 0.518 198 G N 0.000 108.802 108.800 0.003 0.000 5.446 198 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 198 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 198 G CA 0.000 45.102 45.100 0.003 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925