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 2shk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEPIFMVGA RGCGKTTVGR ELARALGYEF VDTDIFMQHT SGMTVADVVA DATA SEQUENCE AEGWPGFRRR ESEALQAVAT PNRVVATGGG MVLLEQNRQF MRAHGTVVYL DATA SEQUENCE FAPAEELALR LQXXXXXXXX XXXXXXXIAE EMEAVLRERE ALYQDVAHYV DATA SEQUENCE VDATQPPAAI VCELMQTMRL PAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.366 176.300 0.110 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 T N -2.607 111.983 114.554 0.061 0.000 3.215 2 T HA 0.286 4.636 4.350 -0.000 0.000 0.271 2 T C 0.177 174.846 174.700 -0.051 0.000 1.012 2 T CA -0.425 61.684 62.100 0.015 0.000 0.899 2 T CB -0.179 68.652 68.868 -0.063 0.000 1.089 2 T HN 0.645 nan 8.240 nan 0.000 0.552 3 E N 2.379 122.583 120.200 0.006 0.000 2.418 3 E HA 0.149 4.499 4.350 -0.000 0.000 0.261 3 E C -2.516 174.070 176.600 -0.024 0.000 1.070 3 E CA -1.838 54.560 56.400 -0.004 0.000 0.931 3 E CB 0.127 29.847 29.700 0.032 0.000 0.954 3 E HN 0.184 nan 8.360 nan 0.000 0.439 4 P HA 0.095 nan 4.420 nan 0.000 0.266 4 P C -0.276 176.857 177.300 -0.278 0.000 1.195 4 P CA 0.430 63.376 63.100 -0.257 0.000 0.768 4 P CB 0.343 31.782 31.700 -0.435 0.000 0.838 5 I N 3.537 123.964 120.570 -0.238 0.000 2.354 5 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 5 I C -0.076 175.949 176.117 -0.153 0.000 1.007 5 I CA -0.703 60.561 61.300 -0.060 0.000 1.167 5 I CB 0.403 38.459 38.000 0.094 0.000 1.320 5 I HN 0.123 nan 8.210 nan 0.000 0.458 6 F N 6.434 126.499 119.950 0.193 0.000 2.405 6 F HA 0.399 4.926 4.527 -0.000 0.000 0.355 6 F C 0.319 176.226 175.800 0.179 0.000 1.121 6 F CA -0.739 57.365 58.000 0.174 0.000 1.112 6 F CB 0.915 40.016 39.000 0.168 0.000 1.126 6 F HN 0.240 nan 8.300 nan 0.000 0.481 7 M N 5.539 125.332 119.600 0.321 0.000 2.084 7 M HA 0.408 4.887 4.480 -0.000 0.000 0.351 7 M C -0.318 176.127 176.300 0.241 0.000 1.240 7 M CA -0.675 54.777 55.300 0.253 0.000 1.083 7 M CB 0.615 33.339 32.600 0.206 0.000 1.593 7 M HN 0.403 nan 8.290 nan 0.000 0.463 8 V N 0.733 120.783 119.914 0.227 0.000 3.019 8 V HA 1.158 5.278 4.120 -0.000 0.000 0.317 8 V C 0.088 176.227 176.094 0.075 0.000 1.094 8 V CA -0.343 62.061 62.300 0.173 0.000 1.000 8 V CB 1.781 33.726 31.823 0.203 0.000 1.060 8 V HN 1.044 nan 8.190 nan 0.000 0.443 9 G N 0.299 108.973 108.800 -0.210 0.000 2.339 9 G HA2 0.666 4.626 3.960 -0.000 0.000 0.302 9 G HA3 0.666 4.626 3.960 -0.000 0.000 0.302 9 G C -0.722 173.921 174.900 -0.429 0.000 1.425 9 G CA -0.208 44.596 45.100 -0.492 0.000 0.899 9 G HN 1.748 nan 8.290 nan 0.000 0.619 10 A N 0.007 122.643 122.820 -0.306 0.000 2.257 10 A HA 0.812 5.132 4.320 -0.000 0.000 0.289 10 A C 0.971 178.585 177.584 0.050 0.000 1.095 10 A CA 0.027 52.099 52.037 0.059 0.000 0.836 10 A CB 0.486 19.590 19.000 0.174 0.000 1.111 10 A HN 1.257 nan 8.150 nan 0.000 0.497 11 R N -0.103 120.450 120.500 0.088 0.000 2.504 11 R HA 0.251 4.591 4.340 -0.000 0.000 0.291 11 R C 1.086 177.407 176.300 0.036 0.000 0.974 11 R CA 1.509 57.650 56.100 0.067 0.000 1.077 11 R CB -0.422 29.923 30.300 0.075 0.000 0.926 11 R HN 1.860 nan 8.270 nan 0.000 0.407 12 G N 2.539 111.355 108.800 0.026 0.000 2.176 12 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.253 12 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.253 12 G C 0.811 175.699 174.900 -0.020 0.000 0.979 12 G CA 0.281 45.383 45.100 0.003 0.000 0.641 12 G HN 0.879 nan 8.290 nan 0.000 0.530 13 C N -0.090 119.195 119.300 -0.025 0.000 2.618 13 C HA 0.601 5.061 4.460 -0.000 0.000 0.264 13 C C 2.184 177.152 174.990 -0.036 0.000 1.334 13 C CA 0.634 59.618 59.018 -0.057 0.000 1.731 13 C CB -0.820 26.870 27.740 -0.083 0.000 1.852 13 C HN 2.386 nan 8.230 nan 0.000 0.566 14 G N 1.113 109.910 108.800 -0.006 0.000 2.140 14 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.211 14 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.211 14 G C 0.746 175.661 174.900 0.025 0.000 1.013 14 G CA 0.446 45.548 45.100 0.003 0.000 0.705 14 G HN 0.587 nan 8.290 nan 0.000 0.508 15 K N -0.475 119.958 120.400 0.055 0.000 2.001 15 K HA -0.149 4.171 4.320 -0.000 0.000 0.214 15 K C 2.705 179.389 176.600 0.140 0.000 1.050 15 K CA 2.259 58.607 56.287 0.101 0.000 0.934 15 K CB -0.349 32.226 32.500 0.126 0.000 0.718 15 K HN 0.421 nan 8.250 nan 0.000 0.443 16 T N 0.399 115.052 114.554 0.166 0.000 2.708 16 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 16 T C 1.983 176.673 174.700 -0.018 0.000 1.037 16 T CA 1.912 64.154 62.100 0.237 0.000 1.146 16 T CB -0.476 68.535 68.868 0.238 0.000 0.865 16 T HN 0.289 nan 8.240 nan 0.000 0.435 17 T N 1.789 116.327 114.554 -0.026 0.000 2.674 17 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 17 T C 2.215 176.835 174.700 -0.132 0.000 1.039 17 T CA 1.021 63.067 62.100 -0.090 0.000 1.150 17 T CB -0.534 68.308 68.868 -0.043 0.000 0.864 17 T HN 0.133 nan 8.240 nan 0.000 0.427 18 V N 1.283 121.151 119.914 -0.076 0.000 2.358 18 V HA -0.047 4.072 4.120 -0.000 0.000 0.246 18 V C 2.858 178.891 176.094 -0.102 0.000 1.047 18 V CA 1.837 64.093 62.300 -0.073 0.000 1.035 18 V CB -1.349 30.456 31.823 -0.030 0.000 0.658 18 V HN 0.598 nan 8.190 nan 0.000 0.452 19 G N 0.027 108.784 108.800 -0.072 0.000 2.476 19 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 19 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 19 G C 1.721 176.366 174.900 -0.425 0.000 1.164 19 G CA 1.121 46.199 45.100 -0.037 0.000 0.768 19 G HN 0.455 nan 8.290 nan 0.000 0.560 20 R N 0.471 120.406 120.500 -0.943 0.000 2.092 20 R HA 0.006 4.346 4.340 -0.000 0.000 0.231 20 R C 2.299 178.338 176.300 -0.435 0.000 1.119 20 R CA 1.372 56.799 56.100 -1.121 0.000 0.970 20 R CB -0.317 29.316 30.300 -1.111 0.000 0.864 20 R HN 0.386 nan 8.270 nan 0.000 0.440 21 E N 0.509 120.536 120.200 -0.289 0.000 2.150 21 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 21 E C 1.941 178.459 176.600 -0.137 0.000 0.985 21 E CA 0.901 57.199 56.400 -0.169 0.000 0.814 21 E CB 0.004 29.628 29.700 -0.127 0.000 0.752 21 E HN 0.240 nan 8.360 nan 0.000 0.466 22 L N 0.604 121.746 121.223 -0.134 0.000 2.109 22 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 22 L C 2.174 178.968 176.870 -0.128 0.000 1.086 22 L CA 1.635 56.405 54.840 -0.117 0.000 0.760 22 L CB -0.364 41.643 42.059 -0.086 0.000 0.910 22 L HN -0.041 nan 8.230 nan 0.000 0.437 23 A N -0.346 122.428 122.820 -0.077 0.000 1.902 23 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 23 A C 2.540 180.116 177.584 -0.014 0.000 1.181 23 A CA 1.799 53.845 52.037 0.015 0.000 0.623 23 A CB -0.611 18.474 19.000 0.142 0.000 0.818 23 A HN 0.481 nan 8.150 nan 0.000 0.443 24 R N -0.737 119.731 120.500 -0.052 0.000 2.075 24 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 24 R C 2.380 178.648 176.300 -0.054 0.000 1.126 24 R CA 1.199 57.276 56.100 -0.038 0.000 0.963 24 R CB -0.332 29.937 30.300 -0.051 0.000 0.858 24 R HN 0.483 nan 8.270 nan 0.000 0.435 25 A N 0.519 123.287 122.820 -0.087 0.000 1.972 25 A HA -0.089 4.230 4.320 -0.000 0.000 0.219 25 A C 1.956 179.468 177.584 -0.119 0.000 1.169 25 A CA 1.065 53.045 52.037 -0.095 0.000 0.635 25 A CB -0.231 18.707 19.000 -0.103 0.000 0.810 25 A HN 0.288 nan 8.150 nan 0.000 0.446 26 L N -1.691 119.419 121.223 -0.189 0.000 2.529 26 L HA 0.242 4.582 4.340 -0.000 0.000 0.223 26 L C 1.520 178.325 176.870 -0.108 0.000 1.113 26 L CA 0.472 55.136 54.840 -0.293 0.000 0.861 26 L CB -0.148 41.427 42.059 -0.806 0.000 1.012 26 L HN 0.537 nan 8.230 nan 0.000 0.461 27 G N -0.577 108.222 108.800 -0.002 0.000 2.182 27 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 27 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 27 G C -0.186 174.881 174.900 0.278 0.000 1.042 27 G CA -0.273 44.893 45.100 0.110 0.000 0.775 27 G HN 0.098 nan 8.290 nan 0.000 0.501 28 Y N 0.053 120.362 120.300 0.015 0.000 2.480 28 Y HA 0.601 5.151 4.550 -0.000 0.000 0.323 28 Y C 1.142 177.072 175.900 0.049 0.000 1.267 28 Y CA -1.753 56.362 58.100 0.024 0.000 1.336 28 Y CB 0.606 39.080 38.460 0.023 0.000 1.361 28 Y HN 0.338 nan 8.280 nan 0.000 0.518 29 E N 0.271 120.571 120.200 0.166 0.000 2.345 29 E HA 0.318 4.668 4.350 -0.000 0.000 0.259 29 E C -1.639 175.100 176.600 0.231 0.000 1.117 29 E CA -0.354 56.128 56.400 0.137 0.000 0.913 29 E CB 0.897 30.621 29.700 0.041 0.000 1.057 29 E HN 0.318 nan 8.360 nan 0.000 0.432 30 F N 1.161 121.137 119.950 0.043 0.000 2.561 30 F HA 0.487 5.014 4.527 0.000 0.000 0.313 30 F C -1.699 174.123 175.800 0.036 0.000 1.126 30 F CA -0.661 57.364 58.000 0.042 0.000 0.918 30 F CB 1.203 40.230 39.000 0.045 0.000 1.199 30 F HN 0.151 nan 8.300 nan 0.000 0.444 31 V N 5.027 124.324 119.914 -1.029 0.000 2.808 31 V HA 0.350 4.470 4.120 -0.000 0.000 0.308 31 V C -1.530 174.055 176.094 -0.850 0.000 1.099 31 V CA -0.848 60.986 62.300 -0.777 0.000 0.920 31 V CB 2.018 33.627 31.823 -0.357 0.000 1.014 31 V HN 0.717 nan 8.190 nan 0.000 0.425 32 D N 2.408 122.500 120.400 -0.514 0.000 2.440 32 D HA 0.216 4.856 4.640 -0.000 0.000 0.239 32 D C 1.273 177.576 176.300 0.004 0.000 1.084 32 D CA 0.214 54.107 54.000 -0.179 0.000 0.843 32 D CB 2.284 43.079 40.800 -0.008 0.000 1.097 32 D HN 0.745 nan 8.370 nan 0.000 0.531 33 T N 1.162 115.734 114.554 0.029 0.000 2.778 33 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 33 T C 1.075 175.897 174.700 0.202 0.000 1.050 33 T CA 1.075 63.232 62.100 0.094 0.000 1.137 33 T CB 0.088 68.986 68.868 0.050 0.000 0.860 33 T HN 0.253 nan 8.240 nan 0.000 0.468 34 D N 1.284 121.799 120.400 0.193 0.000 2.117 34 D HA 0.084 4.724 4.640 -0.000 0.000 0.198 34 D C 2.107 178.531 176.300 0.206 0.000 0.982 34 D CA 0.757 54.890 54.000 0.221 0.000 0.828 34 D CB -0.310 40.619 40.800 0.215 0.000 0.967 34 D HN 0.457 nan 8.370 nan 0.000 0.464 35 I N 0.265 120.958 120.570 0.204 0.000 2.252 35 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 35 I C 2.265 178.545 176.117 0.270 0.000 1.102 35 I CA 0.632 62.074 61.300 0.237 0.000 1.385 35 I CB -0.260 37.860 38.000 0.199 0.000 1.064 35 I HN -0.095 nan 8.210 nan 0.000 0.414 36 F N 1.504 121.499 119.950 0.076 0.000 2.095 36 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 36 F C 2.491 178.324 175.800 0.054 0.000 1.104 36 F CA 1.780 59.812 58.000 0.054 0.000 1.232 36 F CB -0.255 38.745 39.000 -0.001 0.000 0.987 36 F HN -0.089 nan 8.300 nan 0.000 0.475 37 M N -0.078 119.555 119.600 0.056 0.000 2.080 37 M HA -0.275 4.205 4.480 -0.000 0.000 0.260 37 M C 2.373 178.605 176.300 -0.114 0.000 1.068 37 M CA 2.318 57.581 55.300 -0.061 0.000 1.109 37 M CB -0.612 32.055 32.600 0.112 0.000 1.342 37 M HN 0.333 nan 8.290 nan 0.000 0.405 38 Q N 0.084 119.857 119.800 -0.045 0.000 2.050 38 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 38 Q C 1.245 177.054 176.000 -0.319 0.000 0.980 38 Q CA 1.949 57.651 55.803 -0.168 0.000 0.840 38 Q CB -0.282 28.353 28.738 -0.171 0.000 0.898 38 Q HN 0.591 nan 8.270 nan 0.000 0.424 39 H N -1.197 117.817 119.070 -0.094 0.000 2.539 39 H HA 0.153 4.709 4.556 -0.000 0.000 0.267 39 H C 1.119 176.345 175.328 -0.170 0.000 0.982 39 H CA 1.207 57.197 56.048 -0.098 0.000 1.146 39 H CB 0.453 30.185 29.762 -0.050 0.000 1.382 39 H HN 0.560 nan 8.280 nan 0.000 0.577 40 T N -4.348 110.073 114.554 -0.222 0.000 3.019 40 T HA -0.031 4.319 4.350 -0.000 0.000 0.247 40 T C 2.104 176.682 174.700 -0.203 0.000 0.992 40 T CA 0.456 62.385 62.100 -0.284 0.000 1.036 40 T CB -0.244 68.276 68.868 -0.581 0.000 1.063 40 T HN 0.252 nan 8.240 nan 0.000 0.476 41 S N 0.916 116.499 115.700 -0.194 0.000 2.478 41 S HA 0.416 4.886 4.470 -0.000 0.000 0.222 41 S C 2.187 176.721 174.600 -0.110 0.000 1.008 41 S CA 0.972 59.094 58.200 -0.130 0.000 0.928 41 S CB -0.663 62.472 63.200 -0.108 0.000 0.781 41 S HN 1.392 nan 8.310 nan 0.000 0.518 42 G N 1.086 109.804 108.800 -0.137 0.000 2.225 42 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 42 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 42 G C 0.049 174.876 174.900 -0.123 0.000 0.988 42 G CA 0.514 45.537 45.100 -0.128 0.000 0.625 42 G HN 0.550 nan 8.290 nan 0.000 0.527 43 M N 2.020 121.556 119.600 -0.106 0.000 2.363 43 M HA 0.493 4.972 4.480 -0.000 0.000 0.343 43 M C 0.988 177.241 176.300 -0.077 0.000 1.165 43 M CA -0.161 55.089 55.300 -0.083 0.000 1.046 43 M CB 1.591 34.157 32.600 -0.057 0.000 1.648 43 M HN 0.323 nan 8.290 nan 0.000 0.452 44 T N -1.242 113.264 114.554 -0.081 0.000 2.788 44 T HA 0.232 4.582 4.350 -0.000 0.000 0.280 44 T C 1.206 175.845 174.700 -0.102 0.000 0.984 44 T CA -0.620 61.433 62.100 -0.079 0.000 0.972 44 T CB 0.941 69.757 68.868 -0.086 0.000 1.039 44 T HN 0.633 nan 8.240 nan 0.000 0.530 45 V N -0.365 119.447 119.914 -0.170 0.000 2.427 45 V HA 0.048 4.168 4.120 -0.000 0.000 0.248 45 V C 2.693 178.513 176.094 -0.457 0.000 1.051 45 V CA 1.732 63.774 62.300 -0.431 0.000 1.048 45 V CB -1.708 29.636 31.823 -0.797 0.000 0.666 45 V HN 1.035 nan 8.190 nan 0.000 0.456 46 A N 0.494 123.136 122.820 -0.298 0.000 1.930 46 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 46 A C 1.890 179.354 177.584 -0.200 0.000 1.175 46 A CA 1.865 53.753 52.037 -0.249 0.000 0.627 46 A CB -0.818 18.091 19.000 -0.151 0.000 0.815 46 A HN 0.632 nan 8.150 nan 0.000 0.443 47 D N -0.003 120.306 120.400 -0.151 0.000 2.084 47 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 47 D C 2.087 178.314 176.300 -0.122 0.000 0.990 47 D CA 1.600 55.531 54.000 -0.114 0.000 0.826 47 D CB -0.770 39.979 40.800 -0.085 0.000 0.971 47 D HN 0.202 nan 8.370 nan 0.000 0.453 48 V N 0.869 120.713 119.914 -0.117 0.000 2.332 48 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 48 V C 2.660 178.666 176.094 -0.146 0.000 1.055 48 V CA 1.106 63.364 62.300 -0.071 0.000 1.038 48 V CB -0.439 31.434 31.823 0.083 0.000 0.651 48 V HN 0.051 nan 8.190 nan 0.000 0.450 49 V N 0.059 119.780 119.914 -0.323 0.000 2.307 49 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 49 V C 2.718 178.659 176.094 -0.255 0.000 1.045 49 V CA 1.909 63.943 62.300 -0.444 0.000 1.024 49 V CB -1.088 30.183 31.823 -0.920 0.000 0.651 49 V HN 0.557 nan 8.190 nan 0.000 0.449 50 A N -0.010 122.687 122.820 -0.206 0.000 1.917 50 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 50 A C 2.346 179.878 177.584 -0.086 0.000 1.182 50 A CA 2.544 54.508 52.037 -0.121 0.000 0.633 50 A CB -0.751 18.190 19.000 -0.099 0.000 0.819 50 A HN 0.607 nan 8.150 nan 0.000 0.448 51 A N -1.392 121.379 122.820 -0.082 0.000 1.975 51 A HA 0.073 4.393 4.320 -0.000 0.000 0.215 51 A C 1.643 179.201 177.584 -0.043 0.000 1.170 51 A CA 1.400 53.404 52.037 -0.054 0.000 0.656 51 A CB -0.093 18.878 19.000 -0.049 0.000 0.821 51 A HN 0.573 nan 8.150 nan 0.000 0.449 52 E N -1.626 118.545 120.200 -0.049 0.000 2.715 52 E HA 0.374 4.724 4.350 -0.000 0.000 0.224 52 E C 0.506 177.098 176.600 -0.013 0.000 0.962 52 E CA 0.030 56.417 56.400 -0.023 0.000 1.145 52 E CB 0.799 30.493 29.700 -0.010 0.000 1.083 52 E HN 0.653 nan 8.360 nan 0.000 0.506 53 G N 0.906 109.675 108.800 -0.052 0.000 2.916 53 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.533 53 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.533 53 G C 0.275 175.165 174.900 -0.016 0.000 1.516 53 G CA -0.047 45.024 45.100 -0.047 0.000 0.944 53 G HN 0.341 nan 8.290 nan 0.000 0.555 54 W N 0.497 121.840 121.300 0.071 0.000 2.274 54 W HA -0.136 4.524 4.660 -0.000 0.000 0.314 54 W C 0.335 176.931 176.519 0.128 0.000 1.254 54 W CA 2.303 59.718 57.345 0.117 0.000 1.265 54 W CB -1.168 28.333 29.460 0.069 0.000 1.141 54 W HN 0.588 nan 8.180 nan 0.000 0.505 55 P HA -0.143 nan 4.420 nan 0.000 0.215 55 P C 1.717 179.087 177.300 0.117 0.000 1.153 55 P CA 2.616 65.816 63.100 0.167 0.000 0.853 55 P CB -0.519 31.245 31.700 0.108 0.000 0.788 56 G N -1.348 107.508 108.800 0.095 0.000 2.403 56 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 56 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 56 G C 1.374 176.305 174.900 0.052 0.000 1.154 56 G CA 0.096 45.224 45.100 0.046 0.000 0.784 56 G HN 0.168 nan 8.290 nan 0.000 0.538 57 F N 1.815 121.754 119.950 -0.018 0.000 2.126 57 F HA -0.015 4.512 4.527 -0.000 0.000 0.299 57 F C 2.693 178.534 175.800 0.068 0.000 1.096 57 F CA 1.304 59.295 58.000 -0.015 0.000 1.255 57 F CB 0.101 39.044 39.000 -0.096 0.000 0.997 57 F HN -0.074 nan 8.300 nan 0.000 0.479 58 R N 0.400 120.937 120.500 0.061 0.000 2.092 58 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 58 R C 2.425 178.646 176.300 -0.132 0.000 1.119 58 R CA 1.350 57.435 56.100 -0.024 0.000 0.970 58 R CB -0.978 29.391 30.300 0.115 0.000 0.864 58 R HN 0.373 nan 8.270 nan 0.000 0.440 59 R N 0.898 121.342 120.500 -0.093 0.000 2.066 59 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 59 R C 2.154 178.367 176.300 -0.146 0.000 1.131 59 R CA 1.418 57.462 56.100 -0.093 0.000 0.955 59 R CB -0.041 30.227 30.300 -0.053 0.000 0.851 59 R HN 0.082 nan 8.270 nan 0.000 0.432 60 R N 0.245 120.631 120.500 -0.191 0.000 2.081 60 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 60 R C 2.367 178.518 176.300 -0.249 0.000 1.131 60 R CA 1.799 57.782 56.100 -0.194 0.000 0.960 60 R CB -0.263 29.924 30.300 -0.188 0.000 0.856 60 R HN 0.427 nan 8.270 nan 0.000 0.436 61 E N 0.357 120.301 120.200 -0.427 0.000 2.058 61 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 61 E C 1.706 178.170 176.600 -0.226 0.000 0.997 61 E CA 1.598 57.783 56.400 -0.358 0.000 0.801 61 E CB 0.080 29.507 29.700 -0.456 0.000 0.746 61 E HN 0.155 nan 8.360 nan 0.000 0.450 62 S N 0.557 116.128 115.700 -0.215 0.000 2.383 62 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 62 S C 1.677 176.122 174.600 -0.258 0.000 1.030 62 S CA 1.413 59.477 58.200 -0.227 0.000 1.002 62 S CB -0.244 62.847 63.200 -0.181 0.000 0.829 62 S HN 0.350 nan 8.310 nan 0.000 0.467 63 E N 1.120 121.209 120.200 -0.184 0.000 2.106 63 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 63 E C 2.386 178.910 176.600 -0.127 0.000 0.984 63 E CA 0.924 57.238 56.400 -0.143 0.000 0.806 63 E CB -0.237 29.416 29.700 -0.079 0.000 0.750 63 E HN 0.516 nan 8.360 nan 0.000 0.458 64 A N 1.413 124.182 122.820 -0.084 0.000 1.877 64 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 64 A C 2.191 179.620 177.584 -0.259 0.000 1.186 64 A CA 1.037 53.042 52.037 -0.054 0.000 0.620 64 A CB -0.628 18.428 19.000 0.093 0.000 0.822 64 A HN 0.223 nan 8.150 nan 0.000 0.443 65 L N 0.005 121.066 121.223 -0.270 0.000 1.990 65 L HA -0.273 4.067 4.340 -0.000 0.000 0.213 65 L C 2.571 179.154 176.870 -0.480 0.000 1.072 65 L CA 2.530 57.165 54.840 -0.343 0.000 0.755 65 L CB -0.662 41.127 42.059 -0.450 0.000 0.889 65 L HN 0.503 nan 8.230 nan 0.000 0.432 66 Q N -0.849 118.548 119.800 -0.672 0.000 2.124 66 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 66 Q C 2.209 178.083 176.000 -0.210 0.000 0.977 66 Q CA 1.519 56.966 55.803 -0.593 0.000 0.850 66 Q CB -0.353 28.082 28.738 -0.505 0.000 0.901 66 Q HN 0.727 nan 8.270 nan 0.000 0.429 67 A N 0.966 123.661 122.820 -0.208 0.000 1.898 67 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 67 A C 2.250 179.711 177.584 -0.205 0.000 1.181 67 A CA 1.646 53.593 52.037 -0.150 0.000 0.620 67 A CB -0.610 18.334 19.000 -0.093 0.000 0.819 67 A HN 0.318 nan 8.150 nan 0.000 0.442 68 V N -3.088 116.628 119.914 -0.330 0.000 3.235 68 V HA 0.492 4.612 4.120 -0.000 0.000 0.259 68 V C 1.200 177.235 176.094 -0.099 0.000 1.133 68 V CA 0.231 62.349 62.300 -0.305 0.000 1.128 68 V CB -1.393 30.150 31.823 -0.466 0.000 0.757 68 V HN 0.591 nan 8.190 nan 0.000 0.469 69 A N 0.786 123.629 122.820 0.039 0.000 2.492 69 A HA 0.560 4.880 4.320 -0.000 0.000 0.254 69 A C 0.331 177.976 177.584 0.102 0.000 1.091 69 A CA 1.067 53.221 52.037 0.196 0.000 0.768 69 A CB -0.221 19.104 19.000 0.542 0.000 1.028 69 A HN 0.866 nan 8.150 nan 0.000 0.498 70 T N 2.954 117.520 114.554 0.020 0.000 2.827 70 T HA 0.563 4.913 4.350 -0.000 0.000 0.328 70 T C -3.263 171.386 174.700 -0.085 0.000 1.598 70 T CA -0.997 61.099 62.100 -0.006 0.000 1.043 70 T CB 1.331 70.183 68.868 -0.025 0.000 1.447 70 T HN 0.312 nan 8.240 nan 0.000 0.491 71 P HA 0.299 nan 4.420 nan 0.000 0.270 71 P C -0.258 176.868 177.300 -0.291 0.000 1.223 71 P CA 0.244 63.245 63.100 -0.164 0.000 0.785 71 P CB 0.160 31.790 31.700 -0.117 0.000 0.923 72 N N -0.772 117.599 118.700 -0.548 0.000 2.740 72 N HA -0.221 4.519 4.740 -0.000 0.000 0.248 72 N C -0.137 174.918 175.510 -0.759 0.000 1.062 72 N CA 0.969 53.387 53.050 -1.052 0.000 0.704 72 N CB -0.985 37.154 38.487 -0.579 0.000 0.968 72 N HN 0.569 nan 8.380 nan 0.000 0.547 73 R N 0.066 120.282 120.500 -0.474 0.000 2.564 73 R HA 0.453 4.793 4.340 -0.000 0.000 0.284 73 R C -1.107 175.204 176.300 0.018 0.000 1.031 73 R CA -0.555 55.472 56.100 -0.122 0.000 0.904 73 R CB 1.648 31.867 30.300 -0.134 0.000 1.199 73 R HN -0.069 nan 8.270 nan 0.000 0.443 74 V N 4.720 124.744 119.914 0.182 0.000 2.407 74 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 74 V C -0.231 175.921 176.094 0.098 0.000 1.037 74 V CA -0.591 61.817 62.300 0.181 0.000 0.900 74 V CB 1.577 33.589 31.823 0.314 0.000 0.983 74 V HN 0.455 nan 8.190 nan 0.000 0.459 75 V N 4.669 124.576 119.914 -0.012 0.000 2.334 75 V HA 0.639 4.759 4.120 -0.000 0.000 0.281 75 V C 0.507 176.687 176.094 0.143 0.000 1.016 75 V CA -0.628 61.663 62.300 -0.015 0.000 0.832 75 V CB 1.432 33.253 31.823 -0.004 0.000 0.999 75 V HN 0.965 nan 8.190 nan 0.000 0.439 76 A N 4.194 127.098 122.820 0.139 0.000 2.366 76 A HA 0.725 5.045 4.320 -0.000 0.000 0.272 76 A C 0.582 178.270 177.584 0.173 0.000 1.135 76 A CA -0.157 52.019 52.037 0.231 0.000 0.804 76 A CB 0.392 19.594 19.000 0.336 0.000 1.064 76 A HN 0.915 nan 8.150 nan 0.000 0.499 77 T N 0.295 114.966 114.554 0.195 0.000 2.940 77 T HA 0.695 5.045 4.350 -0.000 0.000 0.288 77 T C 0.543 175.346 174.700 0.172 0.000 1.033 77 T CA -0.058 62.145 62.100 0.171 0.000 1.033 77 T CB 1.495 70.468 68.868 0.176 0.000 1.079 77 T HN 1.102 nan 8.240 nan 0.000 0.496 78 G N -0.267 108.639 108.800 0.178 0.000 2.594 78 G HA2 0.417 4.377 3.960 -0.000 0.000 0.243 78 G HA3 0.417 4.377 3.960 -0.000 0.000 0.243 78 G C 1.176 176.203 174.900 0.212 0.000 1.229 78 G CA -0.440 44.786 45.100 0.211 0.000 0.843 78 G HN 1.082 nan 8.290 nan 0.000 0.578 79 G N 0.254 109.181 108.800 0.212 0.000 2.485 79 G HA2 0.029 3.989 3.960 -0.000 0.000 0.221 79 G HA3 0.029 3.989 3.960 -0.000 0.000 0.221 79 G C 1.214 176.279 174.900 0.275 0.000 1.115 79 G CA 1.198 46.445 45.100 0.245 0.000 0.751 79 G HN 1.106 nan 8.290 nan 0.000 0.567 80 G N -0.373 108.553 108.800 0.209 0.000 3.805 80 G HA2 0.337 4.297 3.960 -0.000 0.000 0.290 80 G HA3 0.337 4.297 3.960 -0.000 0.000 0.290 80 G C 1.035 176.006 174.900 0.118 0.000 1.077 80 G CA 0.334 45.513 45.100 0.132 0.000 0.852 80 G HN 0.291 nan 8.290 nan 0.000 0.531 81 M N 1.166 120.848 119.600 0.137 0.000 2.394 81 M HA 0.043 4.523 4.480 -0.000 0.000 0.264 81 M C 1.991 178.307 176.300 0.027 0.000 1.073 81 M CA 1.372 56.717 55.300 0.075 0.000 1.111 81 M CB 0.166 32.815 32.600 0.080 0.000 1.401 81 M HN 0.172 nan 8.290 nan 0.000 0.448 82 V N -2.652 117.283 119.914 0.034 0.000 3.649 82 V HA 0.077 4.197 4.120 -0.000 0.000 0.275 82 V C 1.583 177.623 176.094 -0.091 0.000 1.281 82 V CA 0.172 62.449 62.300 -0.038 0.000 1.143 82 V CB -1.037 30.738 31.823 -0.080 0.000 0.892 82 V HN 0.313 nan 8.190 nan 0.000 0.441 83 L N 0.271 121.454 121.223 -0.067 0.000 2.109 83 L HA 0.254 4.594 4.340 -0.000 0.000 0.207 83 L C 1.272 178.105 176.870 -0.061 0.000 1.086 83 L CA 1.117 55.909 54.840 -0.080 0.000 0.760 83 L CB -0.788 41.232 42.059 -0.065 0.000 0.910 83 L HN 0.329 nan 8.230 nan 0.000 0.437 84 L N 0.621 121.818 121.223 -0.044 0.000 2.281 84 L HA 0.048 4.388 4.340 -0.000 0.000 0.285 84 L C 1.724 178.569 176.870 -0.042 0.000 1.074 84 L CA 0.005 54.822 54.840 -0.039 0.000 0.817 84 L CB 1.174 43.211 42.059 -0.036 0.000 1.168 84 L HN 0.274 nan 8.230 nan 0.000 0.434 85 E N 2.677 122.855 120.200 -0.037 0.000 2.130 85 E HA -0.305 4.045 4.350 -0.000 0.000 0.196 85 E C 1.801 178.390 176.600 -0.019 0.000 0.998 85 E CA 1.952 58.332 56.400 -0.033 0.000 0.806 85 E CB 0.185 29.869 29.700 -0.028 0.000 0.738 85 E HN 0.810 nan 8.360 nan 0.000 0.459 86 Q N 0.193 119.985 119.800 -0.013 0.000 2.181 86 Q HA -0.201 4.139 4.340 -0.000 0.000 0.205 86 Q C 1.530 177.540 176.000 0.016 0.000 0.980 86 Q CA 1.748 57.555 55.803 0.006 0.000 0.862 86 Q CB -0.126 28.610 28.738 -0.002 0.000 0.905 86 Q HN 0.155 nan 8.270 nan 0.000 0.429 87 N N 0.681 119.364 118.700 -0.028 0.000 2.171 87 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 87 N C 1.674 177.166 175.510 -0.030 0.000 1.021 87 N CA 1.320 54.338 53.050 -0.053 0.000 0.854 87 N CB -0.224 38.209 38.487 -0.089 0.000 0.994 87 N HN 0.330 nan 8.380 nan 0.000 0.426 88 R N 0.816 121.294 120.500 -0.036 0.000 2.081 88 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 88 R C 2.142 178.425 176.300 -0.029 0.000 1.131 88 R CA 1.079 57.151 56.100 -0.048 0.000 0.960 88 R CB -0.258 30.008 30.300 -0.057 0.000 0.856 88 R HN 0.432 nan 8.270 nan 0.000 0.436 89 Q N 0.252 120.055 119.800 0.005 0.000 2.079 89 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 89 Q C 1.915 177.948 176.000 0.055 0.000 0.974 89 Q CA 1.426 57.243 55.803 0.023 0.000 0.840 89 Q CB -0.151 28.608 28.738 0.035 0.000 0.898 89 Q HN 0.269 nan 8.270 nan 0.000 0.430 90 F N 0.866 120.784 119.950 -0.053 0.000 2.126 90 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 90 F C 1.930 177.688 175.800 -0.069 0.000 1.096 90 F CA 1.801 59.779 58.000 -0.037 0.000 1.255 90 F CB -0.112 38.786 39.000 -0.170 0.000 0.997 90 F HN 0.098 nan 8.300 nan 0.000 0.479 91 M N -0.169 119.372 119.600 -0.099 0.000 2.099 91 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 91 M C 2.280 178.584 176.300 0.008 0.000 1.067 91 M CA 1.757 56.849 55.300 -0.346 0.000 1.124 91 M CB -0.518 31.752 32.600 -0.550 0.000 1.353 91 M HN 0.003 nan 8.290 nan 0.000 0.410 92 R N 0.404 120.906 120.500 0.004 0.000 2.096 92 R HA -0.070 4.269 4.340 -0.000 0.000 0.235 92 R C 2.370 178.750 176.300 0.134 0.000 1.127 92 R CA 1.368 57.525 56.100 0.095 0.000 0.968 92 R CB -0.621 29.653 30.300 -0.043 0.000 0.861 92 R HN 0.383 nan 8.270 nan 0.000 0.440 93 A N 1.114 123.955 122.820 0.035 0.000 1.828 93 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 93 A C 1.876 179.401 177.584 -0.099 0.000 1.203 93 A CA 1.267 53.277 52.037 -0.044 0.000 0.614 93 A CB -0.931 18.020 19.000 -0.081 0.000 0.844 93 A HN 0.342 nan 8.150 nan 0.000 0.445 94 H N -0.660 118.276 119.070 -0.224 0.000 2.421 94 H HA 0.020 4.576 4.556 -0.000 0.000 0.298 94 H C 1.361 176.747 175.328 0.095 0.000 1.087 94 H CA 0.886 56.856 56.048 -0.130 0.000 1.330 94 H CB 0.047 29.621 29.762 -0.313 0.000 1.388 94 H HN 0.555 nan 8.280 nan 0.000 0.526 95 G N -0.645 108.391 108.800 0.392 0.000 3.085 95 G HA2 0.297 4.257 3.960 -0.000 0.000 0.264 95 G HA3 0.297 4.257 3.960 -0.000 0.000 0.264 95 G C -1.038 174.081 174.900 0.365 0.000 1.206 95 G CA -0.413 44.887 45.100 0.333 0.000 0.809 95 G HN 0.055 nan 8.290 nan 0.000 0.592 96 T N 0.277 115.049 114.554 0.365 0.000 2.807 96 T HA 0.590 4.940 4.350 -0.000 0.000 0.279 96 T C -0.661 174.382 174.700 0.570 0.000 0.993 96 T CA -0.200 62.174 62.100 0.458 0.000 0.970 96 T CB 1.726 70.760 68.868 0.276 0.000 0.950 96 T HN 0.384 nan 8.240 nan 0.000 0.441 97 V N 3.579 123.888 119.914 0.658 0.000 2.459 97 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 97 V C -0.280 176.052 176.094 0.396 0.000 1.029 97 V CA -0.746 61.814 62.300 0.433 0.000 0.874 97 V CB 1.829 33.780 31.823 0.214 0.000 0.985 97 V HN 0.681 nan 8.190 nan 0.000 0.438 98 V N 4.574 124.702 119.914 0.357 0.000 2.495 98 V HA 0.404 4.524 4.120 -0.000 0.000 0.298 98 V C -1.085 175.202 176.094 0.322 0.000 1.031 98 V CA -0.783 61.718 62.300 0.334 0.000 0.871 98 V CB 1.818 33.796 31.823 0.259 0.000 0.988 98 V HN 0.767 nan 8.190 nan 0.000 0.432 99 Y N 5.747 126.138 120.300 0.151 0.000 2.331 99 Y HA 0.619 5.169 4.550 0.000 0.000 0.338 99 Y C -0.556 175.398 175.900 0.090 0.000 0.976 99 Y CA -1.646 56.511 58.100 0.095 0.000 1.137 99 Y CB 1.188 39.717 38.460 0.115 0.000 1.172 99 Y HN 0.540 nan 8.280 nan 0.000 0.478 100 L N 8.506 129.728 121.223 -0.002 0.000 2.295 100 L HA 0.257 4.596 4.340 -0.000 0.000 0.288 100 L C -0.629 175.961 176.870 -0.467 0.000 1.079 100 L CA -0.380 54.354 54.840 -0.176 0.000 0.830 100 L CB 0.003 42.024 42.059 -0.063 0.000 1.200 100 L HN 0.617 nan 8.230 nan 0.000 0.438 101 F N 4.146 123.653 119.950 -0.739 0.000 2.420 101 F HA 0.738 5.265 4.527 0.000 0.000 0.342 101 F C -0.126 175.502 175.800 -0.288 0.000 1.113 101 F CA -0.504 57.060 58.000 -0.726 0.000 1.059 101 F CB 1.121 39.612 39.000 -0.849 0.000 1.128 101 F HN 0.441 nan 8.300 nan 0.000 0.475 102 A N 7.228 129.377 122.820 -1.117 0.000 2.455 102 A HA 0.706 5.026 4.320 -0.000 0.000 0.300 102 A C -2.970 174.058 177.584 -0.927 0.000 1.040 102 A CA -1.756 49.753 52.037 -0.879 0.000 0.697 102 A CB 1.171 19.934 19.000 -0.395 0.000 1.265 102 A HN 0.517 nan 8.150 nan 0.000 0.407 103 P HA 0.230 nan 4.420 nan 0.000 0.269 103 P C 1.068 178.261 177.300 -0.177 0.000 1.209 103 P CA 0.543 63.452 63.100 -0.319 0.000 0.776 103 P CB 0.925 32.541 31.700 -0.139 0.000 0.876 104 A N 2.536 125.308 122.820 -0.081 0.000 1.958 104 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 104 A C 2.176 179.738 177.584 -0.038 0.000 1.178 104 A CA 1.854 53.868 52.037 -0.038 0.000 0.642 104 A CB -1.331 17.670 19.000 0.001 0.000 0.816 104 A HN 0.671 nan 8.150 nan 0.000 0.453 105 E N -0.825 119.354 120.200 -0.035 0.000 2.035 105 E HA -0.299 4.051 4.350 -0.000 0.000 0.204 105 E C 2.078 178.654 176.600 -0.040 0.000 1.025 105 E CA 1.888 58.271 56.400 -0.028 0.000 0.835 105 E CB -0.157 29.530 29.700 -0.023 0.000 0.764 105 E HN 0.728 nan 8.360 nan 0.000 0.457 106 E N 0.341 120.502 120.200 -0.064 0.000 2.204 106 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 106 E C 2.115 178.673 176.600 -0.071 0.000 0.989 106 E CA 0.621 56.979 56.400 -0.070 0.000 0.824 106 E CB -0.137 29.510 29.700 -0.089 0.000 0.756 106 E HN 0.270 nan 8.360 nan 0.000 0.477 107 L N -0.186 120.990 121.223 -0.078 0.000 2.093 107 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 107 L C 2.513 179.366 176.870 -0.029 0.000 1.085 107 L CA 0.931 55.736 54.840 -0.058 0.000 0.755 107 L CB -0.594 41.434 42.059 -0.053 0.000 0.904 107 L HN 0.251 nan 8.230 nan 0.000 0.435 108 A N 0.331 123.138 122.820 -0.023 0.000 1.858 108 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 108 A C 2.221 179.798 177.584 -0.012 0.000 1.190 108 A CA 1.435 53.466 52.037 -0.011 0.000 0.617 108 A CB -0.870 18.124 19.000 -0.009 0.000 0.827 108 A HN 0.314 nan 8.150 nan 0.000 0.443 109 L N -0.641 120.572 121.223 -0.017 0.000 2.189 109 L HA -0.155 4.185 4.340 -0.000 0.000 0.214 109 L C 0.928 177.789 176.870 -0.014 0.000 1.097 109 L CA 0.816 55.647 54.840 -0.015 0.000 0.764 109 L CB -0.259 41.788 42.059 -0.020 0.000 0.900 109 L HN 0.259 nan 8.230 nan 0.000 0.436 110 R N 1.670 122.160 120.500 -0.017 0.000 2.248 110 R HA 0.278 4.618 4.340 -0.000 0.000 0.337 110 R C -0.937 175.361 176.300 -0.003 0.000 1.085 110 R CA 0.152 56.244 56.100 -0.013 0.000 0.934 110 R CB 0.222 30.511 30.300 -0.019 0.000 1.034 110 R HN 0.103 nan 8.270 nan 0.000 0.465 111 L N -0.533 120.689 121.223 -0.001 0.000 2.573 111 L HA 0.515 4.855 4.340 -0.000 0.000 0.260 111 L C -0.599 176.274 176.870 0.005 0.000 0.997 111 L CA -0.811 54.031 54.840 0.004 0.000 0.890 111 L CB 0.612 42.673 42.059 0.004 0.000 1.179 111 L HN 0.535 nan 8.230 nan 0.000 0.439 129 A N 0.630 123.452 122.820 0.004 0.000 2.123 129 A HA 0.344 4.664 4.320 -0.000 0.000 0.214 129 A C 1.867 179.454 177.584 0.006 0.000 1.152 129 A CA 1.503 53.542 52.037 0.003 0.000 0.728 129 A CB -0.731 18.269 19.000 0.000 0.000 0.814 129 A HN 0.453 nan 8.150 nan 0.000 0.464 130 E N 0.055 120.258 120.200 0.006 0.000 2.276 130 E HA 0.013 4.363 4.350 -0.000 0.000 0.193 130 E C 1.680 178.284 176.600 0.007 0.000 0.983 130 E CA 1.180 57.584 56.400 0.007 0.000 0.861 130 E CB -0.363 29.340 29.700 0.005 0.000 0.817 130 E HN 0.691 nan 8.360 nan 0.000 0.485 131 E N -0.611 119.593 120.200 0.007 0.000 2.140 131 E HA 0.002 4.352 4.350 -0.000 0.000 0.191 131 E C 1.867 178.474 176.600 0.012 0.000 0.973 131 E CA 0.986 57.390 56.400 0.006 0.000 0.829 131 E CB -0.024 29.680 29.700 0.007 0.000 0.781 131 E HN 0.308 nan 8.360 nan 0.000 0.466 132 M N 0.751 120.361 119.600 0.016 0.000 2.229 132 M HA 0.020 4.500 4.480 -0.000 0.000 0.264 132 M C 1.937 178.257 176.300 0.033 0.000 1.063 132 M CA 1.323 56.639 55.300 0.026 0.000 1.114 132 M CB -0.619 31.991 32.600 0.016 0.000 1.387 132 M HN 0.208 nan 8.290 nan 0.000 0.420 133 E N -0.564 119.650 120.200 0.024 0.000 2.077 133 E HA -0.126 4.223 4.350 -0.000 0.000 0.193 133 E C 1.840 178.457 176.600 0.029 0.000 0.989 133 E CA 1.300 57.717 56.400 0.029 0.000 0.800 133 E CB 0.049 29.761 29.700 0.020 0.000 0.746 133 E HN 0.487 nan 8.360 nan 0.000 0.452 134 A N -0.014 122.816 122.820 0.017 0.000 2.016 134 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 134 A C 2.260 179.846 177.584 0.003 0.000 1.162 134 A CA 0.476 52.517 52.037 0.006 0.000 0.662 134 A CB -0.108 18.890 19.000 -0.005 0.000 0.812 134 A HN 0.160 nan 8.150 nan 0.000 0.450 135 V N 0.229 120.153 119.914 0.016 0.000 2.307 135 V HA -0.212 3.907 4.120 -0.000 0.000 0.245 135 V C 2.451 178.572 176.094 0.045 0.000 1.045 135 V CA 1.836 64.150 62.300 0.023 0.000 1.024 135 V CB -0.554 31.301 31.823 0.054 0.000 0.651 135 V HN 0.591 nan 8.190 nan 0.000 0.449 136 L N 0.018 121.292 121.223 0.085 0.000 2.362 136 L HA -0.109 4.231 4.340 -0.000 0.000 0.219 136 L C 2.684 179.597 176.870 0.071 0.000 1.134 136 L CA 1.125 56.040 54.840 0.125 0.000 0.807 136 L CB -0.625 41.533 42.059 0.164 0.000 0.927 136 L HN 0.344 nan 8.230 nan 0.000 0.447 137 R N 0.898 121.419 120.500 0.035 0.000 2.075 137 R HA -0.169 4.170 4.340 -0.000 0.000 0.226 137 R C 1.903 178.193 176.300 -0.017 0.000 1.114 137 R CA 1.553 57.662 56.100 0.015 0.000 0.972 137 R CB -0.090 30.216 30.300 0.009 0.000 0.869 137 R HN 0.431 nan 8.270 nan 0.000 0.437 138 E N 0.360 120.538 120.200 -0.037 0.000 2.028 138 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 138 E C 1.861 178.383 176.600 -0.129 0.000 0.984 138 E CA 0.969 57.323 56.400 -0.076 0.000 0.800 138 E CB 0.152 29.801 29.700 -0.086 0.000 0.758 138 E HN 0.328 nan 8.360 nan 0.000 0.448 139 R N -0.334 120.061 120.500 -0.174 0.000 2.225 139 R HA 0.013 4.353 4.340 -0.000 0.000 0.194 139 R C 2.147 178.182 176.300 -0.441 0.000 0.957 139 R CA 0.543 56.405 56.100 -0.396 0.000 1.042 139 R CB -0.045 29.926 30.300 -0.548 0.000 1.004 139 R HN 0.053 nan 8.270 nan 0.000 0.509 140 E N 2.179 122.320 120.200 -0.098 0.000 2.136 140 E HA -0.262 4.088 4.350 -0.000 0.000 0.208 140 E C 1.684 178.265 176.600 -0.032 0.000 1.035 140 E CA 2.320 58.782 56.400 0.103 0.000 0.838 140 E CB -0.231 29.588 29.700 0.198 0.000 0.748 140 E HN 0.315 nan 8.360 nan 0.000 0.459 141 A N -0.194 122.578 122.820 -0.081 0.000 1.969 141 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 141 A C 2.388 179.882 177.584 -0.149 0.000 1.169 141 A CA 1.360 53.345 52.037 -0.087 0.000 0.635 141 A CB -0.513 18.445 19.000 -0.070 0.000 0.810 141 A HN 0.340 nan 8.150 nan 0.000 0.445 142 L N -2.114 118.959 121.223 -0.250 0.000 2.179 142 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 142 L C 2.385 179.084 176.870 -0.286 0.000 1.096 142 L CA 0.732 55.407 54.840 -0.276 0.000 0.779 142 L CB -0.600 41.260 42.059 -0.332 0.000 0.922 142 L HN 0.371 nan 8.230 nan 0.000 0.443 143 Y N 0.196 120.305 120.300 -0.319 0.000 2.181 143 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 143 Y C 2.840 178.423 175.900 -0.528 0.000 1.146 143 Y CA 0.779 58.503 58.100 -0.626 0.000 1.164 143 Y CB -0.571 37.078 38.460 -1.351 0.000 0.982 143 Y HN 0.171 nan 8.280 nan 0.000 0.515 144 Q N 0.051 119.733 119.800 -0.197 0.000 2.123 144 Q HA -0.139 4.201 4.340 -0.000 0.000 0.199 144 Q C 1.607 177.567 176.000 -0.066 0.000 0.966 144 Q CA 1.323 57.088 55.803 -0.064 0.000 0.845 144 Q CB -0.324 28.405 28.738 -0.015 0.000 0.907 144 Q HN 0.515 nan 8.270 nan 0.000 0.439 145 D N 0.068 120.414 120.400 -0.091 0.000 2.144 145 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 145 D C 1.854 178.090 176.300 -0.106 0.000 0.984 145 D CA 0.671 54.618 54.000 -0.088 0.000 0.834 145 D CB -0.010 40.737 40.800 -0.089 0.000 0.955 145 D HN 0.032 nan 8.370 nan 0.000 0.465 146 V N 0.265 120.115 119.914 -0.106 0.000 2.878 146 V HA 0.166 4.286 4.120 -0.000 0.000 0.250 146 V C 0.770 176.776 176.094 -0.147 0.000 1.075 146 V CA 0.602 62.833 62.300 -0.116 0.000 1.096 146 V CB -0.199 31.581 31.823 -0.071 0.000 0.724 146 V HN 0.124 nan 8.190 nan 0.000 0.467 147 A N -1.066 121.708 122.820 -0.077 0.000 2.425 147 A HA 0.297 4.617 4.320 -0.000 0.000 0.249 147 A C 0.620 178.136 177.584 -0.114 0.000 1.084 147 A CA 0.280 52.305 52.037 -0.019 0.000 0.781 147 A CB -0.047 19.041 19.000 0.147 0.000 1.019 147 A HN 0.686 nan 8.150 nan 0.000 0.490 148 H N 0.178 119.221 119.070 -0.046 0.000 2.418 148 H HA 0.181 4.737 4.556 -0.000 0.000 0.300 148 H C -0.694 174.301 175.328 -0.554 0.000 1.041 148 H CA 1.108 56.966 56.048 -0.317 0.000 1.364 148 H CB 0.249 29.775 29.762 -0.394 0.000 1.439 148 H HN 0.687 nan 8.280 nan 0.000 0.540 149 Y N -0.008 120.427 120.300 0.225 0.000 2.446 149 Y HA 0.482 5.032 4.550 -0.000 0.000 0.345 149 Y C -0.697 175.295 175.900 0.153 0.000 0.984 149 Y CA -1.171 57.021 58.100 0.154 0.000 1.058 149 Y CB 1.789 40.326 38.460 0.128 0.000 1.220 149 Y HN -0.249 nan 8.280 nan 0.000 0.455 150 V N 3.860 123.926 119.914 0.253 0.000 2.487 150 V HA 0.628 4.748 4.120 -0.000 0.000 0.298 150 V C -1.006 175.148 176.094 0.099 0.000 1.028 150 V CA -0.804 61.603 62.300 0.178 0.000 0.860 150 V CB 1.946 33.852 31.823 0.139 0.000 0.991 150 V HN 0.587 nan 8.190 nan 0.000 0.427 151 V N 3.562 123.505 119.914 0.048 0.000 2.789 151 V HA 0.533 4.653 4.120 -0.000 0.000 0.311 151 V C -0.675 175.430 176.094 0.018 0.000 1.073 151 V CA -0.646 61.675 62.300 0.034 0.000 0.921 151 V CB 2.263 34.107 31.823 0.035 0.000 1.009 151 V HN 0.974 nan 8.190 nan 0.000 0.426 152 D N 4.983 125.407 120.400 0.039 0.000 2.356 152 D HA 0.185 4.825 4.640 -0.000 0.000 0.272 152 D C 0.911 177.210 176.300 -0.001 0.000 1.337 152 D CA 0.739 54.773 54.000 0.058 0.000 0.970 152 D CB 1.395 42.225 40.800 0.049 0.000 1.092 152 D HN 0.752 nan 8.370 nan 0.000 0.516 153 A N 3.073 125.868 122.820 -0.043 0.000 2.235 153 A HA -0.048 4.272 4.320 -0.000 0.000 0.208 153 A C 1.872 179.412 177.584 -0.073 0.000 1.172 153 A CA 1.098 53.089 52.037 -0.077 0.000 0.786 153 A CB -0.447 18.475 19.000 -0.129 0.000 0.804 153 A HN 0.623 nan 8.150 nan 0.000 0.479 154 T N -2.425 112.092 114.554 -0.063 0.000 3.081 154 T HA 0.090 4.440 4.350 -0.000 0.000 0.255 154 T C 0.819 175.497 174.700 -0.036 0.000 1.113 154 T CA 0.050 62.117 62.100 -0.056 0.000 1.082 154 T CB -0.262 68.574 68.868 -0.054 0.000 0.939 154 T HN 0.605 nan 8.240 nan 0.000 0.506 155 Q N 2.103 121.887 119.800 -0.027 0.000 2.535 155 Q HA 0.331 4.670 4.340 -0.000 0.000 0.228 155 Q C -2.508 173.476 176.000 -0.027 0.000 1.062 155 Q CA -1.993 53.797 55.803 -0.023 0.000 0.967 155 Q CB -0.378 28.349 28.738 -0.018 0.000 1.273 155 Q HN 0.225 nan 8.270 nan 0.000 0.554 156 P HA 0.010 nan 4.420 nan 0.000 0.269 156 P C -2.183 175.098 177.300 -0.032 0.000 1.209 156 P CA -1.026 62.057 63.100 -0.027 0.000 0.776 156 P CB 0.053 31.739 31.700 -0.025 0.000 0.876 157 P HA -0.246 nan 4.420 nan 0.000 0.216 157 P C 1.313 178.586 177.300 -0.046 0.000 1.153 157 P CA 2.100 65.174 63.100 -0.043 0.000 0.858 157 P CB -0.332 31.338 31.700 -0.049 0.000 0.789 158 A N -0.132 122.663 122.820 -0.043 0.000 1.908 158 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 158 A C 2.328 179.887 177.584 -0.041 0.000 1.181 158 A CA 2.196 54.206 52.037 -0.044 0.000 0.627 158 A CB -1.627 17.351 19.000 -0.038 0.000 0.818 158 A HN 0.205 nan 8.150 nan 0.000 0.445 159 A N 0.096 122.895 122.820 -0.035 0.000 1.902 159 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 159 A C 2.097 179.661 177.584 -0.033 0.000 1.181 159 A CA 1.508 53.526 52.037 -0.031 0.000 0.623 159 A CB -0.600 18.386 19.000 -0.025 0.000 0.818 159 A HN 0.520 nan 8.150 nan 0.000 0.443 160 I N -0.324 120.225 120.570 -0.034 0.000 2.286 160 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 160 I C 2.292 178.383 176.117 -0.044 0.000 1.115 160 I CA 1.041 62.321 61.300 -0.033 0.000 1.392 160 I CB -0.591 37.391 38.000 -0.030 0.000 1.065 160 I HN 0.132 nan 8.210 nan 0.000 0.418 161 V N 0.633 120.515 119.914 -0.053 0.000 2.332 161 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 161 V C 2.676 178.728 176.094 -0.070 0.000 1.055 161 V CA 1.922 64.182 62.300 -0.067 0.000 1.038 161 V CB -0.640 31.139 31.823 -0.073 0.000 0.651 161 V HN 0.558 nan 8.190 nan 0.000 0.450 162 C N -0.450 118.815 119.300 -0.058 0.000 2.432 162 C HA -0.160 4.300 4.460 -0.000 0.000 0.277 162 C C 2.789 177.745 174.990 -0.056 0.000 1.249 162 C CA 1.353 60.338 59.018 -0.055 0.000 1.725 162 C CB -0.839 26.875 27.740 -0.043 0.000 2.028 162 C HN 0.691 nan 8.230 nan 0.000 0.477 163 E N 0.437 120.608 120.200 -0.048 0.000 2.077 163 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 163 E C 2.076 178.634 176.600 -0.070 0.000 0.989 163 E CA 1.027 57.400 56.400 -0.046 0.000 0.800 163 E CB -0.125 29.557 29.700 -0.030 0.000 0.746 163 E HN 0.605 nan 8.360 nan 0.000 0.452 164 L N 0.094 121.268 121.223 -0.082 0.000 2.056 164 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 164 L C 2.704 179.483 176.870 -0.151 0.000 1.078 164 L CA 0.985 55.750 54.840 -0.126 0.000 0.749 164 L CB -0.333 41.667 42.059 -0.098 0.000 0.901 164 L HN 0.312 nan 8.230 nan 0.000 0.433 165 M N -1.003 118.525 119.600 -0.120 0.000 2.213 165 M HA -0.242 4.238 4.480 -0.000 0.000 0.263 165 M C 2.267 178.503 176.300 -0.108 0.000 1.062 165 M CA 1.537 56.765 55.300 -0.120 0.000 1.105 165 M CB -0.312 32.226 32.600 -0.104 0.000 1.385 165 M HN 0.193 nan 8.290 nan 0.000 0.417 166 Q N 0.204 119.950 119.800 -0.091 0.000 2.020 166 Q HA -0.077 4.263 4.340 -0.000 0.000 0.198 166 Q C 1.899 177.849 176.000 -0.084 0.000 0.974 166 Q CA 2.042 57.802 55.803 -0.071 0.000 0.829 166 Q CB -0.484 28.224 28.738 -0.050 0.000 0.894 166 Q HN 0.367 nan 8.270 nan 0.000 0.433 167 T N 0.350 114.836 114.554 -0.113 0.000 2.777 167 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 167 T C 1.478 176.036 174.700 -0.238 0.000 1.040 167 T CA 1.581 63.602 62.100 -0.132 0.000 1.141 167 T CB -0.129 68.655 68.868 -0.139 0.000 0.868 167 T HN 0.301 nan 8.240 nan 0.000 0.444 168 M N 0.233 119.612 119.600 -0.369 0.000 2.618 168 M HA 0.244 4.724 4.480 -0.000 0.000 0.240 168 M C 0.076 176.276 176.300 -0.166 0.000 1.123 168 M CA 0.350 55.396 55.300 -0.423 0.000 1.060 168 M CB 0.003 32.308 32.600 -0.492 0.000 1.535 168 M HN 0.034 nan 8.290 nan 0.000 0.507 169 R N 1.317 121.748 120.500 -0.116 0.000 3.264 169 R HA -0.142 4.198 4.340 -0.000 0.000 0.251 169 R C -1.281 174.982 176.300 -0.062 0.000 0.971 169 R CA 0.269 56.330 56.100 -0.066 0.000 0.658 169 R CB -2.494 27.787 30.300 -0.032 0.000 1.095 169 R HN 0.387 nan 8.270 nan 0.000 0.443 170 L N 1.660 122.832 121.223 -0.086 0.000 2.307 170 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 170 L C -1.429 175.392 176.870 -0.081 0.000 1.023 170 L CA -2.108 52.681 54.840 -0.086 0.000 0.810 170 L CB 1.240 43.219 42.059 -0.133 0.000 1.231 170 L HN -0.048 nan 8.230 nan 0.000 0.423 171 P HA 0.279 nan 4.420 nan 0.000 0.276 171 P C -0.916 176.342 177.300 -0.069 0.000 1.244 171 P CA -0.479 62.592 63.100 -0.049 0.000 0.801 171 P CB 1.264 32.951 31.700 -0.022 0.000 1.006 172 A N 1.699 124.484 122.820 -0.058 0.000 2.286 172 A HA 0.613 4.933 4.320 -0.000 0.000 0.286 172 A C 0.670 178.230 177.584 -0.039 0.000 1.097 172 A CA -0.232 51.766 52.037 -0.065 0.000 0.821 172 A CB -0.057 18.908 19.000 -0.058 0.000 1.076 172 A HN 0.711 nan 8.150 nan 0.000 0.490 173 A N 0.000 122.799 122.820 -0.036 0.000 2.254 173 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 173 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 173 A CB 0.000 19.000 19.000 0.000 0.000 0.831 173 A HN 0.000 nan 8.150 nan 0.000 0.486