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 2p8m_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.560 177.584 -0.040 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 L N 1.185 122.381 121.223 -0.046 0.000 2.433 2 L HA 0.312 4.636 4.340 -0.028 0.000 0.275 2 L C -0.051 176.827 176.870 0.014 0.000 1.128 2 L CA 0.211 55.035 54.840 -0.028 0.000 0.875 2 L CB 0.364 42.428 42.059 0.009 0.000 1.171 2 L HN 0.574 nan 8.230 nan 0.000 0.463 3 Q N 6.115 125.925 119.800 0.017 0.000 2.241 3 Q HA 0.419 4.743 4.340 -0.028 0.000 0.254 3 Q C -1.030 174.993 176.000 0.039 0.000 0.917 3 Q CA -0.497 55.325 55.803 0.033 0.000 0.919 3 Q CB 2.384 31.142 28.738 0.032 0.000 1.237 3 Q HN 0.654 nan 8.270 nan 0.000 0.434 4 L N 2.140 123.389 121.223 0.043 0.000 2.305 4 L HA 0.406 4.730 4.340 -0.028 0.000 0.284 4 L C -0.328 176.579 176.870 0.062 0.000 1.013 4 L CA -0.426 54.435 54.840 0.035 0.000 0.819 4 L CB 1.774 43.831 42.059 -0.004 0.000 1.227 4 L HN 0.489 nan 8.230 nan 0.000 0.417 5 T N 2.674 117.270 114.554 0.070 0.000 2.756 5 T HA 0.351 4.684 4.350 -0.028 0.000 0.290 5 T C -0.301 174.461 174.700 0.104 0.000 0.985 5 T CA -0.634 61.516 62.100 0.084 0.000 0.955 5 T CB 1.256 70.169 68.868 0.075 0.000 0.930 5 T HN 0.450 nan 8.240 nan 0.000 0.451 6 Q N 1.769 121.641 119.800 0.119 0.000 2.241 6 Q HA 0.641 4.965 4.340 -0.028 0.000 0.254 6 Q C -0.600 175.480 176.000 0.134 0.000 0.917 6 Q CA -0.606 55.290 55.803 0.154 0.000 0.919 6 Q CB 1.580 30.424 28.738 0.175 0.000 1.237 6 Q HN 0.520 nan 8.270 nan 0.000 0.434 7 S N 2.718 118.506 115.700 0.146 0.000 2.575 7 S HA 0.504 4.957 4.470 -0.028 0.000 0.278 7 S C -2.519 172.137 174.600 0.093 0.000 1.139 7 S CA -1.017 57.245 58.200 0.104 0.000 0.954 7 S CB 1.850 65.102 63.200 0.087 0.000 1.054 7 S HN 0.434 nan 8.310 nan 0.000 0.483 8 P HA 0.255 nan 4.420 nan 0.000 0.279 8 P C 0.599 177.941 177.300 0.069 0.000 1.276 8 P CA -0.484 62.651 63.100 0.058 0.000 0.801 8 P CB 0.766 32.491 31.700 0.041 0.000 1.127 9 S N -0.947 114.789 115.700 0.060 0.000 2.446 9 S HA 0.033 4.486 4.470 -0.028 0.000 0.225 9 S C 0.838 175.472 174.600 0.057 0.000 1.016 9 S CA 0.666 58.903 58.200 0.061 0.000 0.943 9 S CB -0.559 62.672 63.200 0.052 0.000 0.786 9 S HN 0.702 nan 8.310 nan 0.000 0.508 10 S N -0.023 115.709 115.700 0.053 0.000 2.541 10 S HA 0.739 5.192 4.470 -0.028 0.000 0.271 10 S C -1.269 173.371 174.600 0.066 0.000 1.133 10 S CA -0.846 57.391 58.200 0.061 0.000 0.876 10 S CB 1.734 64.957 63.200 0.038 0.000 1.105 10 S HN 0.757 nan 8.310 nan 0.000 0.470 11 L N 2.285 123.565 121.223 0.096 0.000 2.549 11 L HA 0.735 5.058 4.340 -0.028 0.000 0.259 11 L C -1.167 175.798 176.870 0.158 0.000 0.934 11 L CA -0.322 54.576 54.840 0.098 0.000 0.865 11 L CB 2.091 44.189 42.059 0.066 0.000 1.352 11 L HN 1.025 nan 8.230 nan 0.000 0.410 12 S N 3.266 119.070 115.700 0.172 0.000 2.472 12 S HA 0.994 5.447 4.470 -0.028 0.000 0.303 12 S C -0.428 174.303 174.600 0.217 0.000 1.099 12 S CA -0.001 58.353 58.200 0.256 0.000 1.077 12 S CB 1.962 65.372 63.200 0.349 0.000 1.031 12 S HN 1.082 nan 8.310 nan 0.000 0.487 13 A N 2.119 125.110 122.820 0.284 0.000 2.567 13 A HA 0.934 5.238 4.320 -0.028 0.000 0.289 13 A C -0.613 177.159 177.584 0.313 0.000 1.177 13 A CA -0.914 51.256 52.037 0.222 0.000 0.694 13 A CB 1.206 20.277 19.000 0.118 0.000 1.292 13 A HN 0.918 nan 8.150 nan 0.000 0.425 14 S N -0.914 114.912 115.700 0.210 0.000 2.599 14 S HA 0.606 5.059 4.470 -0.028 0.000 0.294 14 S C -0.354 174.346 174.600 0.166 0.000 1.094 14 S CA -0.630 57.707 58.200 0.228 0.000 0.931 14 S CB 1.592 64.856 63.200 0.108 0.000 1.093 14 S HN 0.848 nan 8.310 nan 0.000 0.488 15 V N 1.790 121.819 119.914 0.191 0.000 2.788 15 V HA 0.337 4.441 4.120 -0.028 0.000 0.307 15 V C 1.549 177.650 176.094 0.012 0.000 1.069 15 V CA 1.598 63.942 62.300 0.074 0.000 1.173 15 V CB 0.004 31.887 31.823 0.101 0.000 0.925 15 V HN 1.399 nan 8.190 nan 0.000 0.492 16 G N 3.012 111.789 108.800 -0.038 0.000 2.179 16 G HA2 -0.199 3.744 3.960 -0.028 0.000 0.260 16 G HA3 -0.199 3.744 3.960 -0.028 0.000 0.260 16 G C -0.080 174.787 174.900 -0.055 0.000 0.977 16 G CA 0.181 45.254 45.100 -0.045 0.000 0.641 16 G HN 0.714 nan 8.290 nan 0.000 0.533 17 D N -0.253 120.110 120.400 -0.062 0.000 2.329 17 D HA 0.499 5.123 4.640 -0.028 0.000 0.246 17 D C 0.754 176.992 176.300 -0.102 0.000 1.111 17 D CA -0.241 53.721 54.000 -0.063 0.000 0.941 17 D CB 0.634 41.410 40.800 -0.041 0.000 1.169 17 D HN 0.359 nan 8.370 nan 0.000 0.441 18 R N 2.116 122.561 120.500 -0.091 0.000 2.265 18 R HA 0.489 4.812 4.340 -0.028 0.000 0.328 18 R C -0.744 175.486 176.300 -0.117 0.000 0.969 18 R CA -0.526 55.505 56.100 -0.115 0.000 0.832 18 R CB 0.139 30.383 30.300 -0.093 0.000 1.139 18 R HN 0.570 nan 8.270 nan 0.000 0.457 19 I N 0.111 120.586 120.570 -0.159 0.000 2.689 19 I HA 0.601 4.754 4.170 -0.028 0.000 0.299 19 I C -1.115 174.890 176.117 -0.187 0.000 1.059 19 I CA -0.636 60.572 61.300 -0.154 0.000 1.055 19 I CB 2.790 40.694 38.000 -0.161 0.000 1.243 19 I HN 0.345 nan 8.210 nan 0.000 0.425 20 T N 5.865 120.326 114.554 -0.154 0.000 2.893 20 T HA 0.712 5.046 4.350 -0.028 0.000 0.291 20 T C -0.667 173.943 174.700 -0.149 0.000 1.028 20 T CA -0.394 61.606 62.100 -0.166 0.000 0.995 20 T CB 1.872 70.673 68.868 -0.111 0.000 1.051 20 T HN 0.516 nan 8.240 nan 0.000 0.470 21 I N 1.868 122.325 120.570 -0.189 0.000 2.769 21 I HA 0.561 4.714 4.170 -0.028 0.000 0.298 21 I C -0.051 176.085 176.117 0.032 0.000 1.128 21 I CA -0.519 60.718 61.300 -0.106 0.000 1.031 21 I CB 2.597 40.477 38.000 -0.201 0.000 1.235 21 I HN 0.758 nan 8.210 nan 0.000 0.423 22 T N 2.055 116.722 114.554 0.188 0.000 2.924 22 T HA 0.640 4.973 4.350 -0.028 0.000 0.291 22 T C -1.167 173.779 174.700 0.411 0.000 1.045 22 T CA -0.701 61.590 62.100 0.319 0.000 1.015 22 T CB 1.734 70.715 68.868 0.188 0.000 1.103 22 T HN 0.694 nan 8.240 nan 0.000 0.496 23 c N 2.630 121.470 118.600 0.399 0.000 2.505 23 c HA 0.711 5.265 4.570 -0.028 0.000 0.342 23 c C -0.437 173.790 174.090 0.229 0.000 1.121 23 c CA -0.585 55.877 56.329 0.220 0.000 1.306 23 c CB 0.006 42.491 42.510 -0.042 0.000 1.897 23 c HN 1.081 nan 8.230 nan 0.000 0.446 24 R N 3.435 124.032 120.500 0.162 0.000 2.407 24 R HA 0.747 5.070 4.340 -0.028 0.000 0.303 24 R C -0.241 176.133 176.300 0.124 0.000 0.981 24 R CA -0.073 56.121 56.100 0.158 0.000 0.905 24 R CB 1.725 32.092 30.300 0.112 0.000 1.099 24 R HN 0.853 nan 8.270 nan 0.000 0.459 25 A N 1.034 123.945 122.820 0.152 0.000 2.317 25 A HA 0.274 4.577 4.320 -0.028 0.000 0.327 25 A C 0.775 178.418 177.584 0.098 0.000 1.178 25 A CA -0.674 51.432 52.037 0.115 0.000 0.817 25 A CB 1.199 20.290 19.000 0.152 0.000 1.189 25 A HN 0.873 nan 8.150 nan 0.000 0.489 26 S N 1.241 116.982 115.700 0.068 0.000 2.515 26 S HA 0.037 4.490 4.470 -0.028 0.000 0.231 26 S C 0.552 175.182 174.600 0.049 0.000 0.987 26 S CA 0.802 59.030 58.200 0.047 0.000 0.936 26 S CB -0.166 63.047 63.200 0.022 0.000 0.766 26 S HN 0.738 nan 8.310 nan 0.000 0.528 27 Q N -0.434 119.418 119.800 0.085 0.000 2.377 27 Q HA 0.540 4.863 4.340 -0.028 0.000 0.279 27 Q C -0.572 175.553 176.000 0.209 0.000 1.049 27 Q CA -0.702 55.175 55.803 0.124 0.000 0.825 27 Q CB 2.097 30.879 28.738 0.073 0.000 1.401 27 Q HN 0.398 nan 8.270 nan 0.000 0.404 28 G N 0.274 109.189 108.800 0.192 0.000 2.272 28 G HA2 0.246 4.190 3.960 -0.028 0.000 0.247 28 G HA3 0.246 4.190 3.960 -0.028 0.000 0.247 28 G C 0.496 175.458 174.900 0.102 0.000 1.272 28 G CA -0.039 45.142 45.100 0.136 0.000 0.921 28 G HN 0.461 nan 8.290 nan 0.000 0.495 29 V N 0.917 120.824 119.914 -0.011 0.000 3.006 29 V HA 0.339 4.442 4.120 -0.028 0.000 0.357 29 V C 1.229 177.033 176.094 -0.485 0.000 1.377 29 V CA 0.667 62.769 62.300 -0.330 0.000 1.198 29 V CB -1.403 30.381 31.823 -0.064 0.000 1.216 29 V HN 1.495 nan 8.190 nan 0.000 0.520 30 T N -0.490 113.851 114.554 -0.355 0.000 13.962 30 T HA -0.418 3.916 4.350 -0.028 0.000 0.419 30 T C 1.259 175.980 174.700 0.035 0.000 1.441 30 T CA 2.870 64.852 62.100 -0.197 0.000 2.338 30 T CB -2.328 66.361 68.868 -0.298 0.000 2.769 30 T HN 1.937 nan 8.240 nan 0.000 0.367 31 S N 1.244 116.949 115.700 0.008 0.000 2.603 31 S HA 0.665 5.118 4.470 -0.028 0.000 0.232 31 S C 1.342 175.950 174.600 0.014 0.000 1.016 31 S CA 0.580 58.851 58.200 0.119 0.000 0.976 31 S CB 0.353 63.589 63.200 0.061 0.000 0.921 31 S HN 1.662 nan 8.310 nan 0.000 0.516 32 A N 1.687 124.453 122.820 -0.090 0.000 2.863 32 A HA 0.529 4.833 4.320 -0.028 0.000 0.246 32 A C -0.047 177.371 177.584 -0.276 0.000 1.772 32 A CA 0.002 51.948 52.037 -0.151 0.000 1.456 32 A CB -1.020 17.901 19.000 -0.132 0.000 0.930 32 A HN 0.653 nan 8.150 nan 0.000 0.630 33 L N 0.352 121.372 121.223 -0.338 0.000 2.385 33 L HA 0.770 5.093 4.340 -0.028 0.000 0.273 33 L C -0.157 176.480 176.870 -0.389 0.000 0.990 33 L CA -0.128 54.382 54.840 -0.550 0.000 0.821 33 L CB 1.946 43.306 42.059 -1.165 0.000 1.279 33 L HN 0.294 nan 8.230 nan 0.000 0.412 34 A N 3.504 126.080 122.820 -0.407 0.000 2.356 34 A HA 0.776 5.080 4.320 -0.028 0.000 0.323 34 A C -2.034 175.271 177.584 -0.463 0.000 1.119 34 A CA -0.432 51.401 52.037 -0.341 0.000 0.790 34 A CB 0.827 19.642 19.000 -0.309 0.000 1.273 34 A HN 0.734 nan 8.150 nan 0.000 0.452 35 W N 0.380 121.482 121.300 -0.329 0.000 2.587 35 W HA 0.656 5.302 4.660 -0.023 0.000 0.324 35 W C -1.257 175.085 176.519 -0.294 0.000 1.040 35 W CA 0.076 57.334 57.345 -0.145 0.000 1.222 35 W CB 1.649 31.109 29.460 -0.000 0.000 1.381 35 W HN 0.614 nan 8.180 nan 0.000 0.483 36 Y N 1.508 122.089 120.300 0.470 0.000 2.499 36 Y HA 0.533 5.069 4.550 -0.023 0.000 0.347 36 Y C 0.005 176.049 175.900 0.239 0.000 0.987 36 Y CA -1.621 56.661 58.100 0.303 0.000 1.044 36 Y CB 1.848 40.467 38.460 0.264 0.000 1.245 36 Y HN 0.260 nan 8.280 nan 0.000 0.461 37 R N 2.243 122.853 120.500 0.182 0.000 2.393 37 R HA 0.433 4.756 4.340 -0.028 0.000 0.310 37 R C -1.288 174.960 176.300 -0.086 0.000 0.968 37 R CA -0.597 55.367 56.100 -0.227 0.000 0.867 37 R CB 1.259 31.400 30.300 -0.265 0.000 1.124 37 R HN 0.881 nan 8.270 nan 0.000 0.450 38 Q N 4.323 124.041 119.800 -0.136 0.000 2.337 38 Q HA 0.251 4.574 4.340 -0.028 0.000 0.264 38 Q C -1.206 174.779 176.000 -0.024 0.000 1.007 38 Q CA -0.696 55.104 55.803 -0.005 0.000 0.727 38 Q CB 1.409 30.218 28.738 0.119 0.000 1.256 38 Q HN 0.526 nan 8.270 nan 0.000 0.467 39 K N 4.065 124.460 120.400 -0.008 0.000 2.185 39 K HA 0.374 4.678 4.320 -0.028 0.000 0.271 39 K C -2.288 174.333 176.600 0.036 0.000 1.013 39 K CA -1.721 54.579 56.287 0.021 0.000 0.943 39 K CB 0.535 33.054 32.500 0.032 0.000 0.998 39 K HN 0.443 nan 8.250 nan 0.000 0.468 40 P HA -0.130 nan 4.420 nan 0.000 0.264 40 P C 0.644 177.964 177.300 0.034 0.000 1.183 40 P CA 0.824 63.953 63.100 0.049 0.000 0.763 40 P CB 0.524 32.260 31.700 0.059 0.000 0.807 41 G N 2.124 110.940 108.800 0.027 0.000 2.245 41 G HA2 -0.238 3.706 3.960 -0.028 0.000 0.264 41 G HA3 -0.238 3.706 3.960 -0.028 0.000 0.264 41 G C 0.258 175.164 174.900 0.010 0.000 0.985 41 G CA 0.380 45.490 45.100 0.017 0.000 0.625 41 G HN 0.658 nan 8.290 nan 0.000 0.536 42 S N 2.144 117.851 115.700 0.013 0.000 2.578 42 S HA 0.737 5.191 4.470 -0.028 0.000 0.301 42 S C -2.042 172.556 174.600 -0.002 0.000 1.091 42 S CA -0.828 57.376 58.200 0.007 0.000 1.032 42 S CB 2.812 66.021 63.200 0.014 0.000 1.064 42 S HN 0.354 nan 8.310 nan 0.000 0.508 43 P HA 0.385 nan 4.420 nan 0.000 0.276 43 P C -2.877 174.413 177.300 -0.017 0.000 1.261 43 P CA -1.839 61.242 63.100 -0.031 0.000 0.800 43 P CB -0.820 30.859 31.700 -0.034 0.000 1.066 44 P HA 0.111 nan 4.420 nan 0.000 0.266 44 P C -0.402 176.958 177.300 0.100 0.000 1.195 44 P CA 0.529 63.627 63.100 -0.003 0.000 0.768 44 P CB 0.285 31.858 31.700 -0.212 0.000 0.838 45 Q N 2.422 122.341 119.800 0.198 0.000 2.321 45 Q HA 0.362 4.685 4.340 -0.028 0.000 0.270 45 Q C -1.212 174.943 176.000 0.259 0.000 1.032 45 Q CA -1.109 54.803 55.803 0.181 0.000 0.784 45 Q CB 1.256 30.032 28.738 0.062 0.000 1.264 45 Q HN 0.270 nan 8.270 nan 0.000 0.448 46 L N 5.119 126.483 121.223 0.235 0.000 2.477 46 L HA 0.067 4.391 4.340 -0.028 0.000 0.272 46 L C -0.438 176.415 176.870 -0.027 0.000 1.157 46 L CA 0.953 55.821 54.840 0.045 0.000 0.889 46 L CB 0.305 42.401 42.059 0.061 0.000 1.158 46 L HN 0.895 nan 8.230 nan 0.000 0.473 47 L N 5.295 126.471 121.223 -0.078 0.000 2.515 47 L HA 0.331 4.654 4.340 -0.028 0.000 0.202 47 L C -0.036 176.830 176.870 -0.006 0.000 1.056 47 L CA -0.076 54.697 54.840 -0.111 0.000 0.847 47 L CB 0.095 42.040 42.059 -0.190 0.000 1.131 47 L HN 0.421 nan 8.230 nan 0.000 0.484 48 I N 0.051 120.646 120.570 0.042 0.000 2.545 48 I HA 0.302 4.455 4.170 -0.028 0.000 0.292 48 I C -1.129 175.028 176.117 0.067 0.000 1.040 48 I CA -0.651 60.688 61.300 0.065 0.000 1.068 48 I CB 1.716 39.824 38.000 0.180 0.000 1.251 48 I HN 0.036 nan 8.210 nan 0.000 0.424 49 Y N 1.520 121.809 120.300 -0.020 0.000 2.536 49 Y HA 0.591 5.131 4.550 -0.017 0.000 0.347 49 Y C 0.208 176.096 175.900 -0.021 0.000 1.000 49 Y CA -1.385 56.679 58.100 -0.059 0.000 1.051 49 Y CB 1.038 39.462 38.460 -0.060 0.000 1.259 49 Y HN 0.665 nan 8.280 nan 0.000 0.468 50 D N 1.820 122.271 120.400 0.085 0.000 2.772 50 D HA -0.265 4.358 4.640 -0.028 0.000 0.233 50 D C 1.073 177.371 176.300 -0.004 0.000 1.143 50 D CA 1.757 55.773 54.000 0.027 0.000 0.700 50 D CB -1.117 39.727 40.800 0.072 0.000 1.076 50 D HN 1.693 nan 8.370 nan 0.000 0.430 51 A N -1.319 121.514 122.820 0.022 0.000 4.411 51 A HA -0.379 3.925 4.320 -0.028 0.000 0.252 51 A C 1.836 179.524 177.584 0.175 0.000 0.659 51 A CA 3.344 55.485 52.037 0.174 0.000 1.147 51 A CB -2.099 17.149 19.000 0.414 0.000 1.142 51 A HN 1.500 nan 8.150 nan 0.000 0.682 52 S N -2.407 113.306 115.700 0.022 0.000 2.728 52 S HA 0.516 4.969 4.470 -0.028 0.000 0.257 52 S C 0.275 174.797 174.600 -0.130 0.000 1.060 52 S CA 0.824 59.013 58.200 -0.018 0.000 1.126 52 S CB 0.215 63.408 63.200 -0.011 0.000 1.099 52 S HN 0.930 nan 8.310 nan 0.000 0.617 53 S N 2.894 118.404 115.700 -0.317 0.000 2.475 53 S HA 0.439 4.892 4.470 -0.028 0.000 0.281 53 S C -0.330 173.989 174.600 -0.469 0.000 1.198 53 S CA -0.647 57.248 58.200 -0.509 0.000 1.063 53 S CB 0.954 63.576 63.200 -0.963 0.000 0.972 53 S HN 0.492 nan 8.310 nan 0.000 0.486 54 L N 3.421 124.529 121.223 -0.191 0.000 2.418 54 L HA 0.197 4.521 4.340 -0.028 0.000 0.274 54 L C 0.576 177.494 176.870 0.080 0.000 1.135 54 L CA -0.093 54.726 54.840 -0.036 0.000 0.870 54 L CB 0.585 42.654 42.059 0.017 0.000 1.154 54 L HN 0.688 nan 8.230 nan 0.000 0.462 55 E N 3.674 123.979 120.200 0.175 0.000 2.360 55 E HA -0.004 4.329 4.350 -0.028 0.000 0.269 55 E C -0.184 176.505 176.600 0.147 0.000 1.022 55 E CA 0.130 56.703 56.400 0.288 0.000 0.887 55 E CB 0.923 30.741 29.700 0.196 0.000 0.990 55 E HN 0.540 nan 8.360 nan 0.000 0.426 56 S N 2.984 118.765 115.700 0.135 0.000 2.558 56 S HA 0.317 4.771 4.470 -0.028 0.000 0.293 56 S C 1.119 175.751 174.600 0.053 0.000 1.292 56 S CA 1.185 59.432 58.200 0.079 0.000 1.063 56 S CB -0.316 62.918 63.200 0.057 0.000 0.831 56 S HN 0.994 nan 8.310 nan 0.000 0.499 57 G N 2.726 111.554 108.800 0.048 0.000 2.217 57 G HA2 -0.231 3.713 3.960 -0.028 0.000 0.246 57 G HA3 -0.231 3.713 3.960 -0.028 0.000 0.246 57 G C 0.090 175.013 174.900 0.039 0.000 0.990 57 G CA 0.062 45.185 45.100 0.038 0.000 0.627 57 G HN 0.907 nan 8.290 nan 0.000 0.522 58 V N 2.726 122.663 119.914 0.038 0.000 2.498 58 V HA 0.447 4.551 4.120 -0.028 0.000 0.279 58 V C -1.277 174.882 176.094 0.109 0.000 1.048 58 V CA -1.346 60.968 62.300 0.023 0.000 0.967 58 V CB 1.249 33.041 31.823 -0.051 0.000 0.988 58 V HN 0.143 nan 8.190 nan 0.000 0.473 59 P HA -0.030 nan 4.420 nan 0.000 0.264 59 P C 0.901 178.361 177.300 0.267 0.000 1.179 59 P CA 0.373 63.624 63.100 0.251 0.000 0.763 59 P CB 0.443 32.362 31.700 0.365 0.000 0.806 60 S N 3.496 119.274 115.700 0.130 0.000 2.474 60 S HA -0.182 4.271 4.470 -0.028 0.000 0.235 60 S C 1.551 176.171 174.600 0.033 0.000 0.997 60 S CA 0.550 58.797 58.200 0.079 0.000 0.949 60 S CB -0.646 62.574 63.200 0.034 0.000 0.766 60 S HN 0.545 nan 8.310 nan 0.000 0.517 61 R N 0.301 120.783 120.500 -0.030 0.000 2.152 61 R HA 0.029 4.352 4.340 -0.028 0.000 0.232 61 R C -0.164 175.963 176.300 -0.289 0.000 1.117 61 R CA 0.577 56.552 56.100 -0.209 0.000 0.981 61 R CB -0.855 29.233 30.300 -0.354 0.000 0.870 61 R HN 0.426 nan 8.270 nan 0.000 0.451 62 F N 2.306 122.219 119.950 -0.062 0.000 2.443 62 F HA 0.212 4.721 4.527 -0.030 0.000 0.353 62 F C 0.581 176.323 175.800 -0.095 0.000 1.101 62 F CA -0.083 57.864 58.000 -0.089 0.000 1.226 62 F CB 1.234 40.204 39.000 -0.051 0.000 1.140 62 F HN 0.107 nan 8.300 nan 0.000 0.557 63 S N 0.784 116.496 115.700 0.020 0.000 2.556 63 S HA 0.913 5.366 4.470 -0.028 0.000 0.271 63 S C -0.711 173.842 174.600 -0.079 0.000 1.135 63 S CA -0.892 57.292 58.200 -0.027 0.000 0.858 63 S CB 1.755 64.922 63.200 -0.055 0.000 1.114 63 S HN 0.984 nan 8.310 nan 0.000 0.468 64 G N 0.354 109.131 108.800 -0.039 0.000 2.682 64 G HA2 0.717 4.660 3.960 -0.028 0.000 0.300 64 G HA3 0.717 4.660 3.960 -0.028 0.000 0.300 64 G C -0.890 174.045 174.900 0.059 0.000 1.391 64 G CA -0.454 44.646 45.100 -0.001 0.000 0.990 64 G HN 1.432 nan 8.290 nan 0.000 0.501 65 S N -0.338 115.423 115.700 0.101 0.000 2.651 65 S HA 0.991 5.445 4.470 -0.028 0.000 0.279 65 S C -0.023 174.635 174.600 0.095 0.000 1.148 65 S CA -0.179 58.061 58.200 0.067 0.000 0.837 65 S CB 1.973 65.173 63.200 -0.000 0.000 1.138 65 S HN 2.585 nan 8.310 nan 0.000 0.478 66 G N -0.414 108.342 108.800 -0.073 0.000 2.347 66 G HA2 0.465 4.409 3.960 -0.028 0.000 0.477 66 G HA3 0.465 4.409 3.960 -0.028 0.000 0.477 66 G C -0.760 173.760 174.900 -0.633 0.000 1.349 66 G CA -0.045 44.796 45.100 -0.432 0.000 1.000 66 G HN 1.904 nan 8.290 nan 0.000 0.605 67 S N -1.441 113.577 115.700 -1.136 0.000 2.680 67 S HA 0.684 5.138 4.470 -0.028 0.000 0.284 67 S C 0.940 175.228 174.600 -0.520 0.000 1.055 67 S CA 1.311 59.142 58.200 -0.615 0.000 0.849 67 S CB 0.744 63.795 63.200 -0.248 0.000 1.068 67 S HN 3.065 nan 8.310 nan 0.000 0.453 68 G N 2.797 111.502 108.800 -0.157 0.000 2.889 68 G HA2 -0.359 3.584 3.960 -0.028 0.000 0.308 68 G HA3 -0.359 3.584 3.960 -0.028 0.000 0.308 68 G C 1.014 175.963 174.900 0.081 0.000 1.248 68 G CA 1.577 46.649 45.100 -0.047 0.000 0.982 68 G HN 2.088 nan 8.290 nan 0.000 0.571 69 T N -1.832 112.724 114.554 0.003 0.000 2.971 69 T HA 0.547 4.881 4.350 -0.028 0.000 0.252 69 T C 0.531 175.299 174.700 0.113 0.000 1.022 69 T CA 1.289 63.462 62.100 0.120 0.000 0.980 69 T CB 0.930 69.842 68.868 0.073 0.000 1.044 69 T HN 0.472 nan 8.240 nan 0.000 0.501 70 E N 0.668 120.786 120.200 -0.137 0.000 2.171 70 E HA 0.699 5.032 4.350 -0.028 0.000 0.271 70 E C -1.592 174.797 176.600 -0.351 0.000 0.916 70 E CA -0.585 55.758 56.400 -0.094 0.000 0.774 70 E CB 1.170 30.818 29.700 -0.086 0.000 1.128 70 E HN 0.344 nan 8.360 nan 0.000 0.403 71 F N 0.547 120.563 119.950 0.110 0.000 2.591 71 F HA 0.550 5.060 4.527 -0.028 0.000 0.309 71 F C -0.004 175.978 175.800 0.303 0.000 1.098 71 F CA -0.802 57.313 58.000 0.193 0.000 0.937 71 F CB 2.265 41.385 39.000 0.200 0.000 1.250 71 F HN 0.285 nan 8.300 nan 0.000 0.447 72 T N 0.410 115.221 114.554 0.429 0.000 2.906 72 T HA 0.795 5.128 4.350 -0.028 0.000 0.295 72 T C -1.814 172.839 174.700 -0.078 0.000 1.061 72 T CA -0.791 61.432 62.100 0.206 0.000 1.000 72 T CB 1.976 70.872 68.868 0.046 0.000 1.103 72 T HN 0.591 nan 8.240 nan 0.000 0.486 73 L N 1.569 122.475 121.223 -0.529 0.000 2.362 73 L HA 0.793 5.116 4.340 -0.028 0.000 0.275 73 L C -0.708 175.872 176.870 -0.484 0.000 0.998 73 L CA 0.037 54.367 54.840 -0.851 0.000 0.820 73 L CB 2.154 43.152 42.059 -1.768 0.000 1.270 73 L HN 1.005 nan 8.230 nan 0.000 0.415 74 T N 5.981 120.336 114.554 -0.333 0.000 2.876 74 T HA 0.638 4.971 4.350 -0.028 0.000 0.289 74 T C -0.457 174.070 174.700 -0.288 0.000 1.014 74 T CA -0.207 61.733 62.100 -0.267 0.000 0.986 74 T CB 1.309 70.066 68.868 -0.184 0.000 1.021 74 T HN 0.437 nan 8.240 nan 0.000 0.458 75 I N 2.782 123.156 120.570 -0.327 0.000 2.420 75 I HA 0.184 4.337 4.170 -0.028 0.000 0.282 75 I C 1.586 177.517 176.117 -0.309 0.000 1.019 75 I CA -0.636 60.408 61.300 -0.426 0.000 1.130 75 I CB 1.753 39.449 38.000 -0.507 0.000 1.262 75 I HN 0.798 nan 8.210 nan 0.000 0.454 76 S N 2.780 118.317 115.700 -0.272 0.000 2.370 76 S HA -0.145 4.308 4.470 -0.028 0.000 0.226 76 S C 1.033 175.530 174.600 -0.172 0.000 1.033 76 S CA 1.224 59.311 58.200 -0.189 0.000 1.011 76 S CB -0.114 62.992 63.200 -0.156 0.000 0.852 76 S HN 0.660 nan 8.310 nan 0.000 0.457 77 T N 3.119 117.551 114.554 -0.205 0.000 3.066 77 T HA 0.487 4.820 4.350 -0.028 0.000 0.318 77 T C -0.741 173.832 174.700 -0.212 0.000 0.979 77 T CA -1.044 60.957 62.100 -0.165 0.000 1.025 77 T CB 0.535 69.331 68.868 -0.120 0.000 1.002 77 T HN 0.426 nan 8.240 nan 0.000 0.453 78 L N 3.933 125.025 121.223 -0.218 0.000 2.397 78 L HA 0.719 5.042 4.340 -0.028 0.000 0.271 78 L C -0.061 176.679 176.870 -0.217 0.000 1.148 78 L CA -0.369 54.309 54.840 -0.270 0.000 0.825 78 L CB 0.201 42.062 42.059 -0.331 0.000 1.117 78 L HN 0.492 nan 8.230 nan 0.000 0.456 79 R N 3.533 123.915 120.500 -0.198 0.000 2.596 79 R HA 0.453 4.776 4.340 -0.028 0.000 0.267 79 R C -1.673 174.565 176.300 -0.104 0.000 1.026 79 R CA -2.276 53.766 56.100 -0.097 0.000 1.087 79 R CB 0.079 30.359 30.300 -0.033 0.000 1.132 79 R HN 0.396 nan 8.270 nan 0.000 0.531 80 P HA -0.149 nan 4.420 nan 0.000 0.218 80 P C 0.570 178.023 177.300 0.256 0.000 1.148 80 P CA 1.265 64.522 63.100 0.263 0.000 0.822 80 P CB 0.255 32.074 31.700 0.197 0.000 0.784 81 E N -1.084 119.195 120.200 0.132 0.000 2.502 81 E HA -0.055 4.278 4.350 -0.028 0.000 0.194 81 E C 0.220 176.901 176.600 0.134 0.000 1.062 81 E CA 0.683 57.164 56.400 0.136 0.000 0.867 81 E CB -0.555 29.214 29.700 0.115 0.000 0.888 81 E HN 0.293 nan 8.360 nan 0.000 0.510 82 D N 0.310 120.741 120.400 0.051 0.000 2.340 82 D HA 0.079 4.703 4.640 -0.028 0.000 0.217 82 D C -0.576 175.751 176.300 0.044 0.000 1.081 82 D CA -0.060 54.001 54.000 0.102 0.000 0.842 82 D CB -0.202 40.604 40.800 0.010 0.000 0.934 82 D HN 0.069 nan 8.370 nan 0.000 0.511 83 F N 1.596 121.650 119.950 0.173 0.000 2.566 83 F HA 0.475 4.988 4.527 -0.023 0.000 0.349 83 F C 0.839 176.716 175.800 0.129 0.000 1.245 83 F CA -0.425 57.669 58.000 0.157 0.000 1.169 83 F CB 0.144 39.205 39.000 0.103 0.000 1.470 83 F HN -0.161 nan 8.300 nan 0.000 0.634 84 A N 1.160 124.139 122.820 0.265 0.000 2.594 84 A HA 0.803 5.107 4.320 -0.028 0.000 0.307 84 A C -0.713 176.893 177.584 0.036 0.000 1.203 84 A CA -0.734 51.352 52.037 0.082 0.000 0.644 84 A CB 0.825 19.772 19.000 -0.087 0.000 1.349 84 A HN 0.165 nan 8.150 nan 0.000 0.510 85 T N 0.768 115.262 114.554 -0.100 0.000 2.824 85 T HA 0.631 4.965 4.350 -0.028 0.000 0.280 85 T C -1.526 172.998 174.700 -0.294 0.000 0.995 85 T CA 0.330 62.370 62.100 -0.100 0.000 1.009 85 T CB 0.314 69.132 68.868 -0.083 0.000 0.955 85 T HN 0.325 nan 8.240 nan 0.000 0.452 86 Y N 1.629 121.865 120.300 -0.107 0.000 2.409 86 Y HA 0.612 5.148 4.550 -0.024 0.000 0.339 86 Y C -0.487 175.374 175.900 -0.065 0.000 1.033 86 Y CA -0.964 57.175 58.100 0.065 0.000 1.094 86 Y CB 1.262 39.837 38.460 0.191 0.000 1.210 86 Y HN 0.589 nan 8.280 nan 0.000 0.456 87 Y N 0.675 121.299 120.300 0.541 0.000 2.545 87 Y HA 0.620 5.154 4.550 -0.028 0.000 0.348 87 Y C -0.361 175.738 175.900 0.332 0.000 1.002 87 Y CA -1.366 56.983 58.100 0.416 0.000 1.039 87 Y CB 1.755 40.424 38.460 0.348 0.000 1.271 87 Y HN 0.729 nan 8.280 nan 0.000 0.467 88 c N 0.690 119.371 118.600 0.135 0.000 2.493 88 c HA 0.831 5.384 4.570 -0.028 0.000 0.326 88 c C -0.848 173.141 174.090 -0.167 0.000 1.200 88 c CA -0.762 55.301 56.329 -0.443 0.000 1.739 88 c CB 1.289 43.142 42.510 -1.095 0.000 2.300 88 c HN 0.897 nan 8.230 nan 0.000 0.500 89 Q N 1.483 121.101 119.800 -0.304 0.000 2.331 89 Q HA 0.550 4.873 4.340 -0.028 0.000 0.272 89 Q C -1.404 174.324 176.000 -0.453 0.000 1.062 89 Q CA -0.125 55.388 55.803 -0.485 0.000 0.806 89 Q CB 2.216 30.551 28.738 -0.673 0.000 1.312 89 Q HN 0.927 nan 8.270 nan 0.000 0.431 90 Q N 2.565 122.119 119.800 -0.411 0.000 2.282 90 Q HA 0.484 4.808 4.340 -0.028 0.000 0.260 90 Q C -1.291 174.497 176.000 -0.354 0.000 0.964 90 Q CA -0.381 55.220 55.803 -0.337 0.000 0.880 90 Q CB 1.441 30.049 28.738 -0.217 0.000 1.286 90 Q HN 0.638 nan 8.270 nan 0.000 0.445 91 L N 2.180 123.151 121.223 -0.420 0.000 3.209 91 L HA 0.321 4.645 4.340 -0.028 0.000 0.279 91 L C 0.403 177.021 176.870 -0.419 0.000 1.301 91 L CA -0.009 54.380 54.840 -0.752 0.000 1.004 91 L CB -0.163 41.434 42.059 -0.770 0.000 1.402 91 L HN 0.923 nan 8.230 nan 0.000 0.577 92 H N -0.202 118.654 119.070 -0.357 0.000 2.439 92 H HA 0.311 4.852 4.556 -0.025 0.000 0.299 92 H C -0.094 174.932 175.328 -0.503 0.000 1.033 92 H CA 0.629 56.420 56.048 -0.428 0.000 1.348 92 H CB 0.449 29.927 29.762 -0.473 0.000 1.449 92 H HN 0.076 nan 8.280 nan 0.000 0.544 93 F N -0.361 119.511 119.950 -0.131 0.000 2.538 93 F HA 0.342 4.853 4.527 -0.028 0.000 0.325 93 F C -0.877 174.869 175.800 -0.091 0.000 1.066 93 F CA -1.026 56.878 58.000 -0.160 0.000 0.946 93 F CB 1.021 40.007 39.000 -0.023 0.000 1.199 93 F HN -0.082 nan 8.300 nan 0.000 0.473 94 Y N 2.588 123.033 120.300 0.241 0.000 2.334 94 Y HA 0.436 4.970 4.550 -0.026 0.000 0.328 94 Y C -1.620 174.323 175.900 0.071 0.000 1.130 94 Y CA -2.282 55.864 58.100 0.077 0.000 1.163 94 Y CB 0.109 38.554 38.460 -0.025 0.000 1.207 94 Y HN 0.341 nan 8.280 nan 0.000 0.471 95 P HA 0.162 nan 4.420 nan 0.000 0.276 95 P C -1.077 176.354 177.300 0.219 0.000 1.261 95 P CA -0.461 62.748 63.100 0.182 0.000 0.800 95 P CB 0.842 32.602 31.700 0.100 0.000 1.066 96 H N -0.237 118.899 119.070 0.111 0.000 3.014 96 H HA 0.167 4.707 4.556 -0.026 0.000 0.266 96 H C 0.215 175.460 175.328 -0.137 0.000 1.455 96 H CA -0.587 55.440 56.048 -0.036 0.000 1.402 96 H CB -0.221 29.508 29.762 -0.055 0.000 1.626 96 H HN 0.326 nan 8.280 nan 0.000 0.520 97 T N 2.154 116.715 114.554 0.011 0.000 2.900 97 T HA 0.065 4.399 4.350 -0.028 0.000 0.307 97 T C 0.103 174.656 174.700 -0.246 0.000 1.065 97 T CA 0.034 62.116 62.100 -0.031 0.000 1.105 97 T CB 0.729 69.613 68.868 0.026 0.000 0.979 97 T HN 0.199 nan 8.240 nan 0.000 0.544 98 F N -0.040 119.917 119.950 0.012 0.000 2.507 98 F HA 0.606 5.116 4.527 -0.028 0.000 0.327 98 F C 1.089 176.917 175.800 0.047 0.000 1.068 98 F CA -0.744 57.258 58.000 0.003 0.000 0.965 98 F CB 1.496 40.456 39.000 -0.068 0.000 1.192 98 F HN 0.765 nan 8.300 nan 0.000 0.476 99 G N 0.072 109.042 108.800 0.283 0.000 2.588 99 G HA2 0.389 4.333 3.960 -0.028 0.000 0.281 99 G HA3 0.389 4.333 3.960 -0.028 0.000 0.281 99 G C 0.933 176.036 174.900 0.339 0.000 1.236 99 G CA -0.263 44.975 45.100 0.230 0.000 0.969 99 G HN 0.904 nan 8.290 nan 0.000 0.504 100 G N -1.485 107.463 108.800 0.247 0.000 2.534 100 G HA2 0.452 4.395 3.960 -0.028 0.000 0.217 100 G HA3 0.452 4.395 3.960 -0.028 0.000 0.217 100 G C 0.988 176.057 174.900 0.281 0.000 1.128 100 G CA 1.008 46.259 45.100 0.250 0.000 0.784 100 G HN 1.996 nan 8.290 nan 0.000 0.542 101 G N -1.912 106.991 108.800 0.172 0.000 2.712 101 G HA2 0.136 4.080 3.960 -0.028 0.000 0.686 101 G HA3 0.136 4.080 3.960 -0.028 0.000 0.686 101 G C -0.590 174.268 174.900 -0.069 0.000 1.181 101 G CA -0.367 44.592 45.100 -0.234 0.000 0.762 101 G HN 0.564 nan 8.290 nan 0.000 0.641 102 T N 1.941 116.467 114.554 -0.047 0.000 2.815 102 T HA 0.549 4.883 4.350 -0.028 0.000 0.289 102 T C 0.488 175.248 174.700 0.100 0.000 1.000 102 T CA -0.580 61.564 62.100 0.073 0.000 0.958 102 T CB 1.268 70.218 68.868 0.136 0.000 0.944 102 T HN 0.705 nan 8.240 nan 0.000 0.442 103 R N 3.406 123.960 120.500 0.091 0.000 2.221 103 R HA 0.500 4.823 4.340 -0.028 0.000 0.327 103 R C -1.188 175.224 176.300 0.187 0.000 1.033 103 R CA -0.337 55.840 56.100 0.128 0.000 0.887 103 R CB 0.441 30.799 30.300 0.095 0.000 1.057 103 R HN 0.387 nan 8.270 nan 0.000 0.455 104 V N 6.081 126.155 119.914 0.266 0.000 2.328 104 V HA 0.158 4.261 4.120 -0.028 0.000 0.278 104 V C -0.188 176.169 176.094 0.440 0.000 1.021 104 V CA -0.600 61.884 62.300 0.306 0.000 0.838 104 V CB 1.094 33.093 31.823 0.294 0.000 0.999 104 V HN 0.882 nan 8.190 nan 0.000 0.447 105 D N 4.101 124.754 120.400 0.422 0.000 2.525 105 D HA 0.464 5.088 4.640 -0.028 0.000 0.249 105 D C -0.410 176.074 176.300 0.307 0.000 1.072 105 D CA -0.797 53.438 54.000 0.392 0.000 1.067 105 D CB 1.885 42.904 40.800 0.364 0.000 1.282 105 D HN 0.179 nan 8.370 nan 0.000 0.587 106 V N 0.565 120.368 119.914 -0.186 0.000 2.455 106 V HA 0.287 4.391 4.120 -0.028 0.000 0.273 106 V C 0.754 176.749 176.094 -0.166 0.000 1.045 106 V CA -0.564 61.525 62.300 -0.352 0.000 0.976 106 V CB 0.319 31.699 31.823 -0.739 0.000 0.993 106 V HN 0.495 nan 8.190 nan 0.000 0.475 107 R N 4.847 125.334 120.500 -0.020 0.000 2.490 107 R HA 0.578 4.901 4.340 -0.028 0.000 0.280 107 R C 0.071 176.220 176.300 -0.253 0.000 1.077 107 R CA -0.117 55.960 56.100 -0.038 0.000 1.065 107 R CB 0.547 30.920 30.300 0.121 0.000 1.003 107 R HN 0.933 nan 8.270 nan 0.000 0.470 108 R N 0.014 120.263 120.500 -0.419 0.000 2.752 108 R HA 0.411 4.735 4.340 -0.028 0.000 0.271 108 R C -1.058 175.191 176.300 -0.085 0.000 1.026 108 R CA -0.826 55.087 56.100 -0.313 0.000 0.901 108 R CB 0.326 30.341 30.300 -0.475 0.000 1.243 108 R HN 0.640 nan 8.270 nan 0.000 0.463 109 T N -0.979 113.577 114.554 0.003 0.000 2.855 109 T HA 0.206 4.539 4.350 -0.028 0.000 0.314 109 T C 0.586 175.425 174.700 0.232 0.000 1.077 109 T CA -0.748 61.417 62.100 0.109 0.000 1.095 109 T CB 0.744 69.654 68.868 0.069 0.000 0.987 109 T HN 0.321 nan 8.240 nan 0.000 0.546 110 V N 2.154 122.219 119.914 0.252 0.000 2.493 110 V HA 0.436 4.539 4.120 -0.028 0.000 0.292 110 V C 0.777 177.022 176.094 0.252 0.000 1.016 110 V CA 0.035 62.513 62.300 0.298 0.000 1.097 110 V CB -0.472 31.470 31.823 0.198 0.000 0.947 110 V HN 1.202 nan 8.190 nan 0.000 0.479 111 A N 5.170 128.176 122.820 0.310 0.000 2.330 111 A HA 0.854 5.158 4.320 -0.028 0.000 0.313 111 A C 0.107 177.800 177.584 0.182 0.000 1.124 111 A CA -0.275 51.888 52.037 0.210 0.000 0.774 111 A CB 1.246 20.352 19.000 0.175 0.000 1.198 111 A HN 1.181 nan 8.150 nan 0.000 0.465 112 A N 4.167 127.046 122.820 0.099 0.000 2.322 112 A HA 0.762 5.066 4.320 -0.028 0.000 0.269 112 A C -2.240 175.319 177.584 -0.041 0.000 1.094 112 A CA -1.413 50.607 52.037 -0.028 0.000 0.807 112 A CB -0.122 18.891 19.000 0.023 0.000 1.047 112 A HN 0.635 nan 8.150 nan 0.000 0.487 113 P HA 0.235 nan 4.420 nan 0.000 0.276 113 P C -0.626 176.662 177.300 -0.021 0.000 1.244 113 P CA -0.261 62.846 63.100 0.011 0.000 0.801 113 P CB 1.007 32.638 31.700 -0.115 0.000 1.006 114 S N 0.376 116.106 115.700 0.051 0.000 2.475 114 S HA 0.352 4.805 4.470 -0.028 0.000 0.281 114 S C 0.124 174.627 174.600 -0.161 0.000 1.198 114 S CA -0.582 57.580 58.200 -0.064 0.000 1.063 114 S CB 0.505 63.785 63.200 0.134 0.000 0.972 114 S HN 0.193 nan 8.310 nan 0.000 0.486 115 V N 4.305 123.966 119.914 -0.422 0.000 2.483 115 V HA 0.614 4.717 4.120 -0.028 0.000 0.295 115 V C -0.902 174.797 176.094 -0.659 0.000 1.035 115 V CA -0.624 61.472 62.300 -0.341 0.000 0.896 115 V CB 0.734 32.417 31.823 -0.234 0.000 0.986 115 V HN 0.758 nan 8.190 nan 0.000 0.447 116 F N 3.920 123.793 119.950 -0.128 0.000 2.556 116 F HA 0.652 5.162 4.527 -0.028 0.000 0.314 116 F C -0.266 175.300 175.800 -0.390 0.000 1.106 116 F CA -0.642 57.181 58.000 -0.295 0.000 0.911 116 F CB 1.901 40.657 39.000 -0.405 0.000 1.190 116 F HN 0.311 nan 8.300 nan 0.000 0.448 117 I N 2.779 123.206 120.570 -0.238 0.000 2.474 117 I HA 0.542 4.695 4.170 -0.028 0.000 0.294 117 I C -1.657 174.291 176.117 -0.282 0.000 1.005 117 I CA -0.706 60.551 61.300 -0.072 0.000 1.113 117 I CB 1.155 39.280 38.000 0.208 0.000 1.289 117 I HN 0.426 nan 8.210 nan 0.000 0.436 118 F N 7.888 127.953 119.950 0.192 0.000 2.403 118 F HA 0.515 5.025 4.527 -0.028 0.000 0.355 118 F C -2.184 173.535 175.800 -0.135 0.000 1.119 118 F CA -2.394 55.611 58.000 0.008 0.000 1.007 118 F CB 0.872 39.889 39.000 0.028 0.000 1.194 118 F HN 0.267 nan 8.300 nan 0.000 0.443 119 P HA 0.105 nan 4.420 nan 0.000 0.271 119 P C -2.422 174.743 177.300 -0.226 0.000 1.233 119 P CA -0.816 61.938 63.100 -0.576 0.000 0.789 119 P CB -0.017 31.117 31.700 -0.943 0.000 0.951 120 P HA 0.077 nan 4.420 nan 0.000 0.276 120 P C -0.488 176.709 177.300 -0.173 0.000 1.252 120 P CA -0.188 62.757 63.100 -0.258 0.000 0.802 120 P CB 0.489 31.910 31.700 -0.465 0.000 1.035 121 S N -0.210 115.413 115.700 -0.129 0.000 2.610 121 S HA 0.172 4.625 4.470 -0.028 0.000 0.273 121 S C 0.783 175.347 174.600 -0.060 0.000 1.274 121 S CA -0.455 57.696 58.200 -0.082 0.000 1.023 121 S CB 0.457 63.613 63.200 -0.072 0.000 0.962 121 S HN 0.309 nan 8.310 nan 0.000 0.523 122 D N 0.777 121.160 120.400 -0.029 0.000 2.178 122 D HA -0.100 4.524 4.640 -0.028 0.000 0.202 122 D C 1.618 177.909 176.300 -0.014 0.000 0.974 122 D CA 1.105 55.100 54.000 -0.007 0.000 0.841 122 D CB -0.175 40.629 40.800 0.005 0.000 0.953 122 D HN 0.871 nan 8.370 nan 0.000 0.478 123 E N 0.675 120.860 120.200 -0.025 0.000 2.150 123 E HA -0.192 4.141 4.350 -0.028 0.000 0.193 123 E C 1.946 178.527 176.600 -0.031 0.000 0.985 123 E CA 0.653 57.039 56.400 -0.025 0.000 0.814 123 E CB 0.125 29.808 29.700 -0.028 0.000 0.752 123 E HN 0.275 nan 8.360 nan 0.000 0.466 124 Q N 0.332 120.104 119.800 -0.046 0.000 2.187 124 Q HA -0.078 4.245 4.340 -0.028 0.000 0.199 124 Q C 2.291 178.261 176.000 -0.049 0.000 0.957 124 Q CA 0.410 56.181 55.803 -0.055 0.000 0.857 124 Q CB 0.037 28.728 28.738 -0.079 0.000 0.929 124 Q HN 0.344 nan 8.270 nan 0.000 0.453 125 L N 0.812 122.009 121.223 -0.044 0.000 2.079 125 L HA -0.231 4.093 4.340 -0.028 0.000 0.210 125 L C 2.336 179.206 176.870 -0.001 0.000 1.081 125 L CA 1.569 56.398 54.840 -0.018 0.000 0.752 125 L CB -0.318 41.752 42.059 0.019 0.000 0.896 125 L HN 0.236 nan 8.230 nan 0.000 0.433 126 K N -0.193 120.205 120.400 -0.004 0.000 2.097 126 K HA -0.169 4.135 4.320 -0.028 0.000 0.206 126 K C 2.226 178.824 176.600 -0.004 0.000 1.049 126 K CA 1.652 57.939 56.287 -0.000 0.000 0.933 126 K CB -0.368 32.130 32.500 -0.003 0.000 0.717 126 K HN 0.340 nan 8.250 nan 0.000 0.442 127 S N 0.016 115.709 115.700 -0.013 0.000 2.440 127 S HA -0.098 4.355 4.470 -0.028 0.000 0.238 127 S C 1.582 176.177 174.600 -0.009 0.000 1.010 127 S CA 1.278 59.470 58.200 -0.014 0.000 0.972 127 S CB -0.370 62.816 63.200 -0.022 0.000 0.774 127 S HN 0.545 nan 8.310 nan 0.000 0.501 128 G N -0.986 107.811 108.800 -0.005 0.000 2.179 128 G HA2 -0.155 3.789 3.960 -0.028 0.000 0.220 128 G HA3 -0.155 3.789 3.960 -0.028 0.000 0.220 128 G C 0.171 175.071 174.900 0.000 0.000 0.990 128 G CA 0.161 45.263 45.100 0.004 0.000 0.646 128 G HN 0.719 nan 8.290 nan 0.000 0.517 129 T N 0.125 114.667 114.554 -0.020 0.000 2.930 129 T HA 0.797 5.131 4.350 -0.028 0.000 0.290 129 T C -0.365 174.284 174.700 -0.084 0.000 1.052 129 T CA 0.407 62.484 62.100 -0.038 0.000 1.017 129 T CB 1.909 70.751 68.868 -0.043 0.000 1.137 129 T HN 1.468 nan 8.240 nan 0.000 0.511 130 A N 1.554 124.299 122.820 -0.126 0.000 2.375 130 A HA 0.687 4.990 4.320 -0.028 0.000 0.291 130 A C -0.424 177.006 177.584 -0.256 0.000 1.160 130 A CA -0.591 51.284 52.037 -0.270 0.000 0.747 130 A CB 1.009 19.756 19.000 -0.422 0.000 1.170 130 A HN 0.599 nan 8.150 nan 0.000 0.458 131 S N 1.047 116.605 115.700 -0.237 0.000 2.456 131 S HA 0.537 4.990 4.470 -0.028 0.000 0.316 131 S C -0.443 174.050 174.600 -0.179 0.000 1.089 131 S CA -0.504 57.587 58.200 -0.183 0.000 1.101 131 S CB 1.338 64.471 63.200 -0.113 0.000 0.995 131 S HN 1.327 nan 8.310 nan 0.000 0.468 132 V N 5.776 125.580 119.914 -0.183 0.000 2.448 132 V HA 0.847 4.950 4.120 -0.028 0.000 0.295 132 V C -0.345 175.804 176.094 0.092 0.000 1.025 132 V CA -0.552 61.726 62.300 -0.036 0.000 0.859 132 V CB 1.412 33.242 31.823 0.010 0.000 0.988 132 V HN 0.684 nan 8.190 nan 0.000 0.431 133 V N 5.503 125.623 119.914 0.344 0.000 2.815 133 V HA 0.788 4.891 4.120 -0.028 0.000 0.314 133 V C -0.439 176.054 176.094 0.666 0.000 1.064 133 V CA -0.476 62.124 62.300 0.502 0.000 0.952 133 V CB 1.381 33.410 31.823 0.344 0.000 1.020 133 V HN 1.161 nan 8.190 nan 0.000 0.439 134 c N 6.161 125.112 118.600 0.586 0.000 2.369 134 c HA 0.791 5.344 4.570 -0.028 0.000 0.322 134 c C -0.619 173.630 174.090 0.264 0.000 1.258 134 c CA -0.585 55.924 56.329 0.300 0.000 1.487 134 c CB 0.510 42.974 42.510 -0.077 0.000 2.165 134 c HN 1.089 nan 8.230 nan 0.000 0.483 135 L N 6.662 128.051 121.223 0.276 0.000 2.296 135 L HA 0.737 5.061 4.340 -0.028 0.000 0.286 135 L C -1.165 175.867 176.870 0.271 0.000 1.023 135 L CA -0.105 54.931 54.840 0.327 0.000 0.812 135 L CB 1.225 43.565 42.059 0.469 0.000 1.223 135 L HN 0.570 nan 8.230 nan 0.000 0.421 136 L N 5.336 126.700 121.223 0.236 0.000 2.295 136 L HA 0.486 4.810 4.340 -0.028 0.000 0.281 136 L C -0.391 176.715 176.870 0.393 0.000 1.018 136 L CA -0.077 54.880 54.840 0.196 0.000 0.841 136 L CB 0.910 42.970 42.059 0.002 0.000 1.218 136 L HN 0.623 nan 8.230 nan 0.000 0.424 137 N N 2.803 121.722 118.700 0.365 0.000 2.419 137 N HA 0.349 5.073 4.740 -0.028 0.000 0.277 137 N C -0.603 175.070 175.510 0.272 0.000 1.006 137 N CA -0.220 53.023 53.050 0.323 0.000 0.923 137 N CB 0.608 39.292 38.487 0.327 0.000 1.140 137 N HN 0.372 nan 8.380 nan 0.000 0.488 138 N N 1.842 120.629 118.700 0.146 0.000 2.608 138 N HA -0.222 4.501 4.740 -0.028 0.000 0.273 138 N C -1.432 174.131 175.510 0.089 0.000 1.133 138 N CA 0.966 54.035 53.050 0.031 0.000 0.726 138 N CB -1.424 37.090 38.487 0.044 0.000 0.890 138 N HN 0.485 nan 8.380 nan 0.000 0.548 139 F N -1.239 118.753 119.950 0.071 0.000 2.618 139 F HA 0.871 5.381 4.527 -0.028 0.000 0.332 139 F C -0.422 175.541 175.800 0.270 0.000 1.061 139 F CA -1.380 56.634 58.000 0.024 0.000 0.974 139 F CB 1.442 40.276 39.000 -0.277 0.000 1.310 139 F HN 0.063 nan 8.300 nan 0.000 0.491 140 Y N 1.553 122.078 120.300 0.376 0.000 2.465 140 Y HA 0.419 4.952 4.550 -0.029 0.000 0.323 140 Y C -2.946 173.246 175.900 0.487 0.000 1.191 140 Y CA -2.116 56.225 58.100 0.401 0.000 1.082 140 Y CB 2.091 40.665 38.460 0.190 0.000 1.334 140 Y HN 0.542 nan 8.280 nan 0.000 0.449 141 P HA 0.119 nan 4.420 nan 0.000 0.288 141 P C 0.196 177.501 177.300 0.008 0.000 1.291 141 P CA 0.098 62.689 63.100 -0.849 0.000 0.766 141 P CB 1.048 32.350 31.700 -0.663 0.000 1.242 142 R N -0.291 120.107 120.500 -0.170 0.000 2.115 142 R HA -0.084 4.239 4.340 -0.028 0.000 0.230 142 R C 0.448 176.813 176.300 0.107 0.000 1.111 142 R CA 0.898 56.873 56.100 -0.209 0.000 0.976 142 R CB -0.285 29.575 30.300 -0.734 0.000 0.870 142 R HN 0.559 nan 8.270 nan 0.000 0.445 143 E N 0.500 120.699 120.200 -0.002 0.000 2.417 143 E HA 0.291 4.625 4.350 -0.028 0.000 0.261 143 E C -0.832 175.784 176.600 0.027 0.000 1.000 143 E CA 0.040 56.432 56.400 -0.015 0.000 0.919 143 E CB 1.144 30.790 29.700 -0.090 0.000 0.955 143 E HN 0.290 nan 8.360 nan 0.000 0.455 144 A N 3.172 125.979 122.820 -0.021 0.000 2.587 144 A HA 0.609 4.913 4.320 -0.028 0.000 0.293 144 A C -1.150 176.371 177.584 -0.105 0.000 1.087 144 A CA -0.960 51.007 52.037 -0.116 0.000 0.692 144 A CB 1.884 20.631 19.000 -0.422 0.000 1.291 144 A HN 0.352 nan 8.150 nan 0.000 0.407 145 K N 1.135 121.462 120.400 -0.121 0.000 2.471 145 K HA 0.581 4.885 4.320 -0.028 0.000 0.252 145 K C -1.663 174.854 176.600 -0.138 0.000 0.938 145 K CA -0.351 55.875 56.287 -0.101 0.000 0.796 145 K CB 1.940 34.391 32.500 -0.081 0.000 1.161 145 K HN 0.497 nan 8.250 nan 0.000 0.425 146 V N 4.091 123.920 119.914 -0.141 0.000 2.384 146 V HA 0.369 4.473 4.120 -0.028 0.000 0.287 146 V C -0.336 175.621 176.094 -0.229 0.000 1.020 146 V CA -0.769 61.392 62.300 -0.232 0.000 0.850 146 V CB 1.693 33.352 31.823 -0.274 0.000 0.987 146 V HN 0.593 nan 8.190 nan 0.000 0.436 147 Q N 3.591 123.233 119.800 -0.264 0.000 2.325 147 Q HA 0.376 4.700 4.340 -0.028 0.000 0.270 147 Q C -1.409 174.478 176.000 -0.189 0.000 1.020 147 Q CA -0.410 55.297 55.803 -0.159 0.000 0.785 147 Q CB 2.489 31.177 28.738 -0.082 0.000 1.259 147 Q HN 0.729 nan 8.270 nan 0.000 0.452 148 W N 2.636 123.936 121.300 0.001 0.000 2.315 148 W HA 0.346 4.990 4.660 -0.027 0.000 0.316 148 W C 0.213 176.714 176.519 -0.030 0.000 1.211 148 W CA -0.325 57.023 57.345 0.005 0.000 1.201 148 W CB 1.035 30.512 29.460 0.029 0.000 1.184 148 W HN 0.190 nan 8.180 nan 0.000 0.544 149 K N 2.489 123.047 120.400 0.264 0.000 2.513 149 K HA 0.517 4.820 4.320 -0.028 0.000 0.251 149 K C -1.575 174.985 176.600 -0.066 0.000 0.939 149 K CA -0.961 55.363 56.287 0.060 0.000 0.793 149 K CB 2.482 34.981 32.500 -0.001 0.000 1.241 149 K HN 0.127 nan 8.250 nan 0.000 0.431 150 V N 2.753 122.554 119.914 -0.187 0.000 2.444 150 V HA 0.129 4.232 4.120 -0.028 0.000 0.294 150 V C -0.392 175.511 176.094 -0.318 0.000 1.022 150 V CA -0.705 61.331 62.300 -0.439 0.000 0.850 150 V CB 1.408 32.923 31.823 -0.515 0.000 0.992 150 V HN 0.851 nan 8.190 nan 0.000 0.426 151 D N 4.103 124.324 120.400 -0.298 0.000 2.692 151 D HA -0.226 4.398 4.640 -0.028 0.000 0.233 151 D C 0.981 177.220 176.300 -0.101 0.000 1.172 151 D CA 1.400 55.311 54.000 -0.148 0.000 0.636 151 D CB -0.959 39.816 40.800 -0.041 0.000 1.028 151 D HN 0.917 nan 8.370 nan 0.000 0.419 152 N N -2.322 116.313 118.700 -0.108 0.000 2.863 152 N HA -0.262 4.462 4.740 -0.028 0.000 0.245 152 N C -0.228 175.247 175.510 -0.058 0.000 1.001 152 N CA 1.346 54.354 53.050 -0.070 0.000 0.901 152 N CB -0.727 37.730 38.487 -0.051 0.000 1.124 152 N HN 0.612 nan 8.380 nan 0.000 0.582 153 A N 0.193 122.967 122.820 -0.077 0.000 2.328 153 A HA 0.528 4.832 4.320 -0.028 0.000 0.284 153 A C 0.157 177.716 177.584 -0.041 0.000 1.160 153 A CA -0.418 51.583 52.037 -0.060 0.000 0.818 153 A CB 0.530 19.480 19.000 -0.084 0.000 1.087 153 A HN 0.375 nan 8.150 nan 0.000 0.504 154 L N 2.766 123.980 121.223 -0.016 0.000 2.361 154 L HA 0.235 4.558 4.340 -0.028 0.000 0.278 154 L C 0.031 176.917 176.870 0.026 0.000 1.113 154 L CA 0.306 55.154 54.840 0.013 0.000 0.849 154 L CB 0.528 42.593 42.059 0.011 0.000 1.155 154 L HN 0.663 nan 8.230 nan 0.000 0.452 155 Q N 3.451 123.293 119.800 0.071 0.000 2.293 155 Q HA 0.402 4.726 4.340 -0.028 0.000 0.251 155 Q C -0.577 175.475 176.000 0.087 0.000 0.930 155 Q CA -0.065 55.781 55.803 0.073 0.000 0.893 155 Q CB 1.540 30.343 28.738 0.107 0.000 1.215 155 Q HN 0.697 nan 8.270 nan 0.000 0.425 156 S N -0.339 115.393 115.700 0.054 0.000 2.572 156 S HA 0.557 5.011 4.470 -0.028 0.000 0.274 156 S C 0.272 174.896 174.600 0.040 0.000 1.150 156 S CA 0.350 58.583 58.200 0.055 0.000 0.944 156 S CB 0.896 64.119 63.200 0.038 0.000 1.071 156 S HN 0.875 nan 8.310 nan 0.000 0.479 157 G N 3.826 112.655 108.800 0.048 0.000 2.159 157 G HA2 -0.248 3.696 3.960 -0.028 0.000 0.256 157 G HA3 -0.248 3.696 3.960 -0.028 0.000 0.256 157 G C 0.028 174.943 174.900 0.024 0.000 0.977 157 G CA 0.600 45.721 45.100 0.034 0.000 0.652 157 G HN 1.215 nan 8.290 nan 0.000 0.531 158 N N -0.264 118.448 118.700 0.020 0.000 2.299 158 N HA 0.389 5.113 4.740 -0.028 0.000 0.246 158 N C 0.125 175.611 175.510 -0.040 0.000 1.254 158 N CA 0.538 53.579 53.050 -0.015 0.000 0.879 158 N CB 0.329 38.792 38.487 -0.040 0.000 1.214 158 N HN 0.891 nan 8.380 nan 0.000 0.510 159 S N -1.107 114.609 115.700 0.028 0.000 2.570 159 S HA 0.635 5.088 4.470 -0.028 0.000 0.286 159 S C -0.961 173.708 174.600 0.114 0.000 1.099 159 S CA -0.701 57.542 58.200 0.071 0.000 0.913 159 S CB 2.504 65.860 63.200 0.260 0.000 1.085 159 S HN 0.128 nan 8.310 nan 0.000 0.480 160 Q N 0.449 120.325 119.800 0.128 0.000 2.389 160 Q HA 0.542 4.866 4.340 -0.028 0.000 0.277 160 Q C -1.402 174.685 176.000 0.146 0.000 1.082 160 Q CA -0.650 55.221 55.803 0.112 0.000 0.810 160 Q CB 2.616 31.398 28.738 0.072 0.000 1.374 160 Q HN 0.899 nan 8.270 nan 0.000 0.422 161 E N -0.266 120.010 120.200 0.127 0.000 2.408 161 E HA 0.758 5.091 4.350 -0.028 0.000 0.275 161 E C -1.401 175.264 176.600 0.108 0.000 0.935 161 E CA -0.908 55.572 56.400 0.134 0.000 0.775 161 E CB 2.051 31.833 29.700 0.136 0.000 1.277 161 E HN 0.477 nan 8.360 nan 0.000 0.455 162 S N 0.242 116.011 115.700 0.115 0.000 2.546 162 S HA 0.645 5.098 4.470 -0.028 0.000 0.274 162 S C -0.908 173.768 174.600 0.127 0.000 1.121 162 S CA -0.770 57.492 58.200 0.104 0.000 0.887 162 S CB 1.552 64.804 63.200 0.087 0.000 1.094 162 S HN 0.426 nan 8.310 nan 0.000 0.474 163 V N 2.309 122.299 119.914 0.127 0.000 2.715 163 V HA 0.694 4.798 4.120 -0.028 0.000 0.310 163 V C 0.974 177.159 176.094 0.151 0.000 1.054 163 V CA -0.488 61.910 62.300 0.163 0.000 0.928 163 V CB 1.706 33.624 31.823 0.158 0.000 1.007 163 V HN 1.171 nan 8.190 nan 0.000 0.437 164 T N 0.729 115.380 114.554 0.161 0.000 2.729 164 T HA 0.468 4.802 4.350 -0.028 0.000 0.298 164 T C -0.024 174.774 174.700 0.165 0.000 1.013 164 T CA -0.445 61.726 62.100 0.118 0.000 0.957 164 T CB 0.928 69.833 68.868 0.062 0.000 1.130 164 T HN 0.586 nan 8.240 nan 0.000 0.526 165 E N 0.092 120.343 120.200 0.084 0.000 2.314 165 E HA 0.228 4.561 4.350 -0.028 0.000 0.262 165 E C -0.129 176.414 176.600 -0.094 0.000 1.093 165 E CA -0.402 56.044 56.400 0.076 0.000 0.908 165 E CB 0.677 30.392 29.700 0.026 0.000 1.091 165 E HN 0.644 nan 8.360 nan 0.000 0.425 166 Q N 1.615 121.286 119.800 -0.215 0.000 2.289 166 Q HA -0.034 4.289 4.340 -0.028 0.000 0.273 166 Q C -0.752 175.025 176.000 -0.373 0.000 1.029 166 Q CA -0.083 55.316 55.803 -0.672 0.000 0.896 166 Q CB 0.482 28.878 28.738 -0.569 0.000 1.182 166 Q HN 0.459 nan 8.270 nan 0.000 0.385 167 D N 1.690 121.862 120.400 -0.381 0.000 2.472 167 D HA -0.045 4.578 4.640 -0.028 0.000 0.237 167 D C 0.399 176.569 176.300 -0.215 0.000 1.141 167 D CA 0.500 54.356 54.000 -0.239 0.000 0.875 167 D CB 0.917 41.586 40.800 -0.219 0.000 1.192 167 D HN 0.516 nan 8.370 nan 0.000 0.450 168 S N 2.172 117.782 115.700 -0.150 0.000 2.383 168 S HA -0.112 4.342 4.470 -0.028 0.000 0.227 168 S C 1.496 176.020 174.600 -0.128 0.000 1.026 168 S CA 0.934 59.056 58.200 -0.129 0.000 0.981 168 S CB 0.007 63.157 63.200 -0.084 0.000 0.818 168 S HN 0.483 nan 8.310 nan 0.000 0.472 169 K N 0.859 121.190 120.400 -0.115 0.000 2.128 169 K HA 0.009 4.313 4.320 -0.028 0.000 0.202 169 K C 1.041 177.569 176.600 -0.120 0.000 1.050 169 K CA 1.298 57.525 56.287 -0.101 0.000 0.966 169 K CB -0.026 32.429 32.500 -0.075 0.000 0.759 169 K HN 0.346 nan 8.250 nan 0.000 0.454 170 D N -0.844 119.472 120.400 -0.140 0.000 2.431 170 D HA 0.074 4.697 4.640 -0.028 0.000 0.213 170 D C -0.193 175.976 176.300 -0.219 0.000 1.130 170 D CA -0.136 53.774 54.000 -0.150 0.000 0.834 170 D CB 0.515 41.249 40.800 -0.110 0.000 0.985 170 D HN -0.131 nan 8.370 nan 0.000 0.504 171 S N -0.683 114.850 115.700 -0.279 0.000 3.402 171 S HA -0.202 4.252 4.470 -0.028 0.000 0.329 171 S C 0.661 174.997 174.600 -0.439 0.000 1.194 171 S CA 1.200 59.164 58.200 -0.394 0.000 0.951 171 S CB -2.469 60.460 63.200 -0.451 0.000 0.975 171 S HN 0.845 nan 8.310 nan 0.000 0.574 172 T N -1.653 112.680 114.554 -0.369 0.000 2.884 172 T HA 0.766 5.100 4.350 -0.028 0.000 0.277 172 T C -0.266 174.062 174.700 -0.620 0.000 0.976 172 T CA -0.625 61.278 62.100 -0.328 0.000 0.956 172 T CB 1.010 69.768 68.868 -0.183 0.000 1.113 172 T HN 0.174 nan 8.240 nan 0.000 0.554 173 Y N -1.174 118.856 120.300 -0.449 0.000 2.602 173 Y HA 0.671 5.204 4.550 -0.028 0.000 0.342 173 Y C 0.252 175.706 175.900 -0.744 0.000 1.029 173 Y CA -0.941 56.818 58.100 -0.569 0.000 1.080 173 Y CB 2.730 40.791 38.460 -0.665 0.000 1.284 173 Y HN 0.739 nan 8.280 nan 0.000 0.485 174 S N 1.565 117.183 115.700 -0.137 0.000 2.548 174 S HA 0.648 5.102 4.470 -0.028 0.000 0.276 174 S C -1.770 173.012 174.600 0.305 0.000 1.129 174 S CA -0.658 57.618 58.200 0.127 0.000 0.931 174 S CB 1.575 64.834 63.200 0.097 0.000 1.068 174 S HN 0.558 nan 8.310 nan 0.000 0.480 175 L N 2.104 123.605 121.223 0.464 0.000 2.354 175 L HA 0.880 5.204 4.340 -0.028 0.000 0.264 175 L C -0.702 176.311 176.870 0.238 0.000 1.008 175 L CA -0.164 54.874 54.840 0.329 0.000 0.819 175 L CB 2.103 44.365 42.059 0.337 0.000 1.339 175 L HN 0.639 nan 8.230 nan 0.000 0.420 176 S N 1.973 117.791 115.700 0.196 0.000 2.557 176 S HA 0.671 5.125 4.470 -0.028 0.000 0.291 176 S C -1.268 173.452 174.600 0.201 0.000 1.116 176 S CA -0.404 57.914 58.200 0.198 0.000 0.992 176 S CB 1.610 64.909 63.200 0.166 0.000 1.028 176 S HN 0.695 nan 8.310 nan 0.000 0.484 177 S N 2.791 118.647 115.700 0.260 0.000 2.521 177 S HA 0.776 5.230 4.470 -0.028 0.000 0.295 177 S C -1.100 173.792 174.600 0.487 0.000 1.098 177 S CA -0.339 58.069 58.200 0.347 0.000 0.999 177 S CB 1.541 64.933 63.200 0.320 0.000 1.034 177 S HN 0.739 nan 8.310 nan 0.000 0.483 178 T N 4.367 119.141 114.554 0.366 0.000 2.841 178 T HA 0.488 4.822 4.350 -0.028 0.000 0.285 178 T C -1.213 173.461 174.700 -0.043 0.000 0.991 178 T CA -0.414 61.796 62.100 0.184 0.000 0.966 178 T CB 1.194 70.112 68.868 0.084 0.000 0.962 178 T HN 0.502 nan 8.240 nan 0.000 0.438 179 L N 3.611 124.562 121.223 -0.453 0.000 2.282 179 L HA 0.649 4.973 4.340 -0.028 0.000 0.288 179 L C -0.334 176.310 176.870 -0.376 0.000 1.033 179 L CA 0.174 54.576 54.840 -0.731 0.000 0.807 179 L CB 1.269 42.387 42.059 -1.568 0.000 1.209 179 L HN 0.592 nan 8.230 nan 0.000 0.423 180 T N 6.489 120.906 114.554 -0.228 0.000 2.779 180 T HA 0.674 5.008 4.350 -0.028 0.000 0.280 180 T C -0.320 174.318 174.700 -0.102 0.000 0.987 180 T CA -0.304 61.710 62.100 -0.144 0.000 0.966 180 T CB 0.807 69.623 68.868 -0.087 0.000 0.933 180 T HN 0.461 nan 8.240 nan 0.000 0.442 181 L N 1.734 122.910 121.223 -0.078 0.000 2.283 181 L HA 0.684 5.007 4.340 -0.028 0.000 0.259 181 L C 0.501 177.377 176.870 0.009 0.000 1.027 181 L CA -1.248 53.588 54.840 -0.007 0.000 0.828 181 L CB 2.106 44.204 42.059 0.066 0.000 1.380 181 L HN 0.657 nan 8.230 nan 0.000 0.425 182 S N -0.855 114.875 115.700 0.051 0.000 2.610 182 S HA 0.202 4.655 4.470 -0.028 0.000 0.273 182 S C 0.738 175.393 174.600 0.091 0.000 1.274 182 S CA -0.582 57.648 58.200 0.050 0.000 1.023 182 S CB 1.640 64.871 63.200 0.053 0.000 0.962 182 S HN 0.743 nan 8.310 nan 0.000 0.523 183 K N 1.411 121.855 120.400 0.073 0.000 2.044 183 K HA -0.210 4.093 4.320 -0.028 0.000 0.210 183 K C 2.134 178.825 176.600 0.153 0.000 1.049 183 K CA 1.651 58.006 56.287 0.114 0.000 0.927 183 K CB -0.969 31.575 32.500 0.073 0.000 0.713 183 K HN 0.795 nan 8.250 nan 0.000 0.443 184 A N 1.635 124.518 122.820 0.105 0.000 1.883 184 A HA -0.215 4.089 4.320 -0.028 0.000 0.217 184 A C 1.774 179.433 177.584 0.125 0.000 1.186 184 A CA 2.120 54.211 52.037 0.090 0.000 0.624 184 A CB -0.687 18.350 19.000 0.062 0.000 0.822 184 A HN 0.461 nan 8.150 nan 0.000 0.444 185 D N -1.871 118.630 120.400 0.168 0.000 2.144 185 D HA -0.141 4.483 4.640 -0.028 0.000 0.199 185 D C 1.669 178.211 176.300 0.404 0.000 0.984 185 D CA 1.449 55.605 54.000 0.261 0.000 0.834 185 D CB -0.435 40.500 40.800 0.224 0.000 0.955 185 D HN 0.593 nan 8.370 nan 0.000 0.465 186 Y N 2.091 122.516 120.300 0.209 0.000 2.224 186 Y HA -0.158 4.375 4.550 -0.028 0.000 0.289 186 Y C 1.823 177.865 175.900 0.237 0.000 1.146 186 Y CA 1.372 59.616 58.100 0.239 0.000 1.182 186 Y CB 0.066 38.563 38.460 0.062 0.000 0.983 186 Y HN -0.093 nan 8.280 nan 0.000 0.524 187 E N 0.066 120.298 120.200 0.053 0.000 2.427 187 E HA -0.100 4.234 4.350 -0.028 0.000 0.196 187 E C 1.573 178.120 176.600 -0.088 0.000 1.028 187 E CA 0.648 57.005 56.400 -0.071 0.000 0.864 187 E CB -0.079 29.627 29.700 0.010 0.000 0.813 187 E HN 0.552 nan 8.360 nan 0.000 0.514 188 K N 0.064 120.405 120.400 -0.099 0.000 2.426 188 K HA 0.052 4.356 4.320 -0.028 0.000 0.193 188 K C 0.120 176.343 176.600 -0.628 0.000 1.028 188 K CA 0.321 56.406 56.287 -0.337 0.000 1.047 188 K CB 0.272 32.519 32.500 -0.421 0.000 0.821 188 K HN 0.160 nan 8.250 nan 0.000 0.513 189 H N -1.639 117.422 119.070 -0.015 0.000 2.797 189 H HA 0.206 4.745 4.556 -0.027 0.000 0.362 189 H C 0.546 175.849 175.328 -0.042 0.000 1.183 189 H CA -0.794 55.221 56.048 -0.055 0.000 1.197 189 H CB 1.791 31.486 29.762 -0.111 0.000 1.835 189 H HN -0.285 nan 8.280 nan 0.000 0.567 190 K N 0.215 120.623 120.400 0.012 0.000 2.309 190 K HA 0.206 4.510 4.320 -0.028 0.000 0.210 190 K C -0.600 175.968 176.600 -0.053 0.000 1.114 190 K CA 0.500 56.790 56.287 0.004 0.000 0.912 190 K CB 0.285 32.773 32.500 -0.020 0.000 1.198 190 K HN 0.348 nan 8.250 nan 0.000 0.471 191 V N 2.691 122.472 119.914 -0.222 0.000 2.432 191 V HA 0.341 4.445 4.120 -0.028 0.000 0.275 191 V C -0.895 174.825 176.094 -0.623 0.000 1.043 191 V CA -0.691 61.440 62.300 -0.282 0.000 0.925 191 V CB 0.476 32.189 31.823 -0.184 0.000 0.985 191 V HN 0.106 nan 8.190 nan 0.000 0.466 192 Y N 2.675 122.706 120.300 -0.448 0.000 2.328 192 Y HA 0.542 5.076 4.550 -0.028 0.000 0.333 192 Y C 0.305 176.079 175.900 -0.210 0.000 0.958 192 Y CA -0.496 57.356 58.100 -0.412 0.000 1.167 192 Y CB 1.544 39.470 38.460 -0.890 0.000 1.151 192 Y HN 0.759 nan 8.280 nan 0.000 0.470 193 E N 2.629 122.862 120.200 0.055 0.000 2.222 193 E HA 0.546 4.879 4.350 -0.028 0.000 0.267 193 E C -1.546 175.112 176.600 0.096 0.000 0.884 193 E CA -0.821 55.618 56.400 0.065 0.000 0.764 193 E CB 1.614 31.303 29.700 -0.020 0.000 1.169 193 E HN 0.705 nan 8.360 nan 0.000 0.413 194 c N 4.957 123.514 118.600 -0.071 0.000 2.321 194 c HA 0.427 4.981 4.570 -0.028 0.000 0.323 194 c C -0.446 173.475 174.090 -0.280 0.000 1.191 194 c CA -0.414 55.678 56.329 -0.394 0.000 1.455 194 c CB -0.128 42.082 42.510 -0.500 0.000 2.083 194 c HN 0.882 nan 8.230 nan 0.000 0.442 195 E N 4.163 124.204 120.200 -0.266 0.000 2.174 195 E HA 0.581 4.915 4.350 -0.028 0.000 0.282 195 E C -1.117 175.359 176.600 -0.206 0.000 0.992 195 E CA -0.315 55.974 56.400 -0.186 0.000 0.803 195 E CB 1.321 30.944 29.700 -0.128 0.000 1.090 195 E HN 0.643 nan 8.360 nan 0.000 0.396 196 V N 4.183 123.991 119.914 -0.177 0.000 2.409 196 V HA 0.300 4.403 4.120 -0.028 0.000 0.291 196 V C -0.154 175.864 176.094 -0.125 0.000 1.020 196 V CA -0.671 61.524 62.300 -0.176 0.000 0.848 196 V CB 1.840 33.542 31.823 -0.202 0.000 0.990 196 V HN 0.715 nan 8.190 nan 0.000 0.430 197 T N 4.990 119.478 114.554 -0.110 0.000 2.794 197 T HA 0.591 4.925 4.350 -0.028 0.000 0.280 197 T C -0.814 173.869 174.700 -0.029 0.000 0.987 197 T CA -0.261 61.797 62.100 -0.069 0.000 0.993 197 T CB 0.474 69.299 68.868 -0.072 0.000 0.939 197 T HN 0.798 nan 8.240 nan 0.000 0.449 198 H N 1.803 120.794 119.070 -0.131 0.000 3.094 198 H HA 0.163 4.702 4.556 -0.027 0.000 0.346 198 H C 0.602 175.887 175.328 -0.071 0.000 1.238 198 H CA -0.432 55.539 56.048 -0.128 0.000 1.209 198 H CB 1.696 31.340 29.762 -0.198 0.000 1.911 198 H HN 0.667 nan 8.280 nan 0.000 0.540 199 Q N 2.565 122.004 119.800 -0.602 0.000 2.156 199 Q HA -0.136 4.187 4.340 -0.028 0.000 0.211 199 Q C 1.473 177.469 176.000 -0.006 0.000 0.995 199 Q CA 2.435 58.065 55.803 -0.289 0.000 0.877 199 Q CB -0.368 28.152 28.738 -0.364 0.000 0.920 199 Q HN 0.813 nan 8.270 nan 0.000 0.416 200 G N -0.146 108.814 108.800 0.268 0.000 2.679 200 G HA2 0.057 4.001 3.960 -0.028 0.000 0.212 200 G HA3 0.057 4.001 3.960 -0.028 0.000 0.212 200 G C 0.152 175.135 174.900 0.139 0.000 1.137 200 G CA -0.045 45.195 45.100 0.233 0.000 0.787 200 G HN 0.206 nan 8.290 nan 0.000 0.534 201 L N 1.519 122.817 121.223 0.125 0.000 2.280 201 L HA 0.234 4.557 4.340 -0.028 0.000 0.287 201 L C 1.777 178.658 176.870 0.018 0.000 1.023 201 L CA -0.470 54.399 54.840 0.048 0.000 0.819 201 L CB 1.866 43.941 42.059 0.026 0.000 1.212 201 L HN 0.163 nan 8.230 nan 0.000 0.420 202 S N 0.820 116.525 115.700 0.008 0.000 2.383 202 S HA -0.089 4.365 4.470 -0.028 0.000 0.229 202 S C 0.903 175.496 174.600 -0.012 0.000 1.030 202 S CA 0.751 58.949 58.200 -0.002 0.000 1.002 202 S CB 0.031 63.230 63.200 -0.002 0.000 0.829 202 S HN 0.545 nan 8.310 nan 0.000 0.467 203 S N 1.467 117.157 115.700 -0.016 0.000 2.599 203 S HA 0.671 5.124 4.470 -0.028 0.000 0.287 203 S C -2.994 171.587 174.600 -0.031 0.000 1.105 203 S CA -1.581 56.605 58.200 -0.024 0.000 0.899 203 S CB 1.532 64.718 63.200 -0.024 0.000 1.100 203 S HN 0.126 nan 8.310 nan 0.000 0.482 204 P HA 0.166 nan 4.420 nan 0.000 0.271 204 P C -1.007 176.256 177.300 -0.062 0.000 1.220 204 P CA -0.240 62.828 63.100 -0.054 0.000 0.768 204 P CB 0.537 32.202 31.700 -0.058 0.000 0.848 205 V N 4.237 124.104 119.914 -0.077 0.000 2.607 205 V HA 0.421 4.524 4.120 -0.028 0.000 0.289 205 V C -0.350 175.682 176.094 -0.102 0.000 1.053 205 V CA 0.395 62.642 62.300 -0.088 0.000 0.996 205 V CB 1.115 32.876 31.823 -0.103 0.000 0.995 205 V HN 0.515 nan 8.190 nan 0.000 0.476 206 T N 6.970 121.470 114.554 -0.090 0.000 2.848 206 T HA 0.540 4.873 4.350 -0.028 0.000 0.285 206 T C -0.946 173.708 174.700 -0.076 0.000 0.995 206 T CA -0.709 61.339 62.100 -0.087 0.000 0.970 206 T CB 1.274 70.103 68.868 -0.066 0.000 0.976 206 T HN 0.657 nan 8.240 nan 0.000 0.441 207 K N 2.558 122.915 120.400 -0.072 0.000 2.376 207 K HA 0.728 5.031 4.320 -0.028 0.000 0.257 207 K C -0.417 176.207 176.600 0.040 0.000 0.939 207 K CA -0.645 55.620 56.287 -0.037 0.000 0.809 207 K CB 1.991 34.447 32.500 -0.074 0.000 1.121 207 K HN 0.824 nan 8.250 nan 0.000 0.425 208 S N 1.325 117.074 115.700 0.083 0.000 2.685 208 S HA 0.865 5.319 4.470 -0.028 0.000 0.282 208 S C -0.851 173.902 174.600 0.254 0.000 1.159 208 S CA -0.900 57.374 58.200 0.125 0.000 0.833 208 S CB 1.408 64.621 63.200 0.022 0.000 1.151 208 S HN 0.488 nan 8.310 nan 0.000 0.485 209 F N -1.180 118.861 119.950 0.152 0.000 2.678 209 F HA 0.676 5.187 4.527 -0.028 0.000 0.308 209 F C -1.606 174.312 175.800 0.197 0.000 1.118 209 F CA -1.017 57.073 58.000 0.149 0.000 0.959 209 F CB 0.940 40.030 39.000 0.150 0.000 1.305 209 F HN 0.499 nan 8.300 nan 0.000 0.443 210 N N 2.657 121.534 118.700 0.294 0.000 2.421 210 N HA 0.288 5.012 4.740 -0.028 0.000 0.285 210 N C 0.847 176.571 175.510 0.356 0.000 1.027 210 N CA -0.587 52.578 53.050 0.192 0.000 0.918 210 N CB 2.262 40.821 38.487 0.121 0.000 1.152 210 N HN 0.857 nan 8.380 nan 0.000 0.485 211 R N 1.988 122.673 120.500 0.308 0.000 2.119 211 R HA -0.148 4.175 4.340 -0.028 0.000 0.246 211 R C 0.957 177.370 176.300 0.189 0.000 1.146 211 R CA 1.873 58.141 56.100 0.281 0.000 0.962 211 R CB -0.172 30.108 30.300 -0.035 0.000 0.863 211 R HN 0.637 nan 8.270 nan 0.000 0.442 212 G N -0.197 108.675 108.800 0.120 0.000 3.899 212 G HA2 0.177 4.120 3.960 -0.028 0.000 0.293 212 G HA3 0.177 4.120 3.960 -0.028 0.000 0.293 212 G C -0.658 174.294 174.900 0.086 0.000 1.054 212 G CA -0.381 44.772 45.100 0.087 0.000 0.846 212 G HN 0.313 nan 8.290 nan 0.000 0.525 213 E N 0.000 120.271 120.200 0.118 0.000 2.725 213 E HA 0.000 4.333 4.350 -0.028 0.000 0.291 213 E CA 0.000 56.458 56.400 0.097 0.000 0.976 213 E CB 0.000 29.754 29.700 0.089 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440