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 2b58_1_A DATA FIRST_RESID 4 DATA SEQUENCE FVIRPATAAD CSDILRLIKE LARYEYXEEQ VILTEKDLLE DGFGEHPFYH DATA SEQUENCE CLVAEVPKEH WTPEGHSIVG FAXYYFTYDP WIGKLLYLED FFVXSDYRGF DATA SEQUENCE GIGSEILKNL SQVAXRCRCS SXHFLVAEWN EPSINFYKRR GASDLSSEEG DATA SEQUENCE WRLFKIDKEY LLKXATE 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.853 175.800 0.089 0.000 0.967 4 F CA 0.000 58.064 58.000 0.107 0.000 1.383 4 F CB 0.000 39.063 39.000 0.106 0.000 1.145 5 V N 3.190 123.256 119.914 0.253 0.000 2.604 5 V HA 0.565 4.685 4.120 0.000 0.000 0.305 5 V C -0.765 175.473 176.094 0.239 0.000 1.043 5 V CA -0.677 61.712 62.300 0.148 0.000 0.888 5 V CB 1.847 33.737 31.823 0.112 0.000 0.995 5 V HN 0.592 nan 8.190 nan 0.000 0.429 6 I N 5.871 126.562 120.570 0.202 0.000 2.354 6 I HA 0.648 4.818 4.170 0.000 0.000 0.292 6 I C 0.137 176.340 176.117 0.144 0.000 0.989 6 I CA -0.283 61.140 61.300 0.205 0.000 1.188 6 I CB 1.455 39.581 38.000 0.211 0.000 1.342 6 I HN 0.816 nan 8.210 nan 0.000 0.457 7 R N 5.528 126.116 120.500 0.145 0.000 2.734 7 R HA 0.734 5.074 4.340 0.000 0.000 0.271 7 R C -3.233 173.158 176.300 0.153 0.000 1.021 7 R CA -1.804 54.373 56.100 0.128 0.000 0.893 7 R CB 1.273 31.639 30.300 0.111 0.000 1.244 7 R HN 0.114 nan 8.270 nan 0.000 0.464 8 P HA 0.095 nan 4.420 nan 0.000 0.271 8 P C -0.613 176.808 177.300 0.201 0.000 1.218 8 P CA -0.019 63.196 63.100 0.192 0.000 0.780 8 P CB 0.903 32.706 31.700 0.172 0.000 0.901 9 A N 2.488 125.467 122.820 0.266 0.000 2.346 9 A HA 0.556 4.877 4.320 0.000 0.000 0.252 9 A C 0.484 178.223 177.584 0.259 0.000 1.089 9 A CA 0.317 52.515 52.037 0.268 0.000 0.797 9 A CB -0.335 18.904 19.000 0.397 0.000 1.047 9 A HN 0.617 nan 8.150 nan 0.000 0.494 10 T N -3.388 111.171 114.554 0.009 0.000 2.907 10 T HA 0.616 4.966 4.350 0.000 0.000 0.290 10 T C 0.962 175.128 174.700 -0.890 0.000 1.066 10 T CA -0.023 61.932 62.100 -0.241 0.000 1.012 10 T CB 1.306 70.092 68.868 -0.137 0.000 1.184 10 T HN 1.428 nan 8.240 nan 0.000 0.522 11 A N 0.578 122.721 122.820 -1.129 0.000 1.986 11 A HA 0.172 4.492 4.320 0.000 0.000 0.220 11 A C 2.452 179.723 177.584 -0.521 0.000 1.171 11 A CA 1.976 53.337 52.037 -1.126 0.000 0.640 11 A CB -1.478 17.213 19.000 -0.515 0.000 0.811 11 A HN 1.361 nan 8.150 nan 0.000 0.451 12 A N -0.432 122.189 122.820 -0.332 0.000 2.121 12 A HA -0.070 4.250 4.320 0.000 0.000 0.218 12 A C 1.353 178.840 177.584 -0.162 0.000 1.154 12 A CA 1.418 53.342 52.037 -0.188 0.000 0.679 12 A CB -0.295 18.631 19.000 -0.124 0.000 0.795 12 A HN 0.475 nan 8.150 nan 0.000 0.458 13 D N -0.993 119.296 120.400 -0.185 0.000 2.340 13 D HA 0.011 4.651 4.640 0.000 0.000 0.220 13 D C 1.530 177.780 176.300 -0.083 0.000 1.039 13 D CA 0.270 54.204 54.000 -0.110 0.000 0.866 13 D CB -0.397 40.377 40.800 -0.042 0.000 0.913 13 D HN 0.417 nan 8.370 nan 0.000 0.523 14 C N 0.364 119.614 119.300 -0.083 0.000 2.403 14 C HA -0.163 4.297 4.460 0.000 0.000 0.277 14 C C 2.998 177.953 174.990 -0.058 0.000 1.248 14 C CA 1.139 60.157 59.018 0.001 0.000 1.762 14 C CB -0.871 26.892 27.740 0.038 0.000 2.014 14 C HN 0.349 nan 8.230 nan 0.000 0.486 15 S N 0.405 116.050 115.700 -0.092 0.000 2.359 15 S HA -0.188 4.282 4.470 0.000 0.000 0.224 15 S C 1.586 176.071 174.600 -0.193 0.000 1.035 15 S CA 1.894 60.020 58.200 -0.123 0.000 1.018 15 S CB -0.437 62.695 63.200 -0.113 0.000 0.876 15 S HN 0.608 nan 8.310 nan 0.000 0.448 16 D N 0.661 120.934 120.400 -0.212 0.000 2.178 16 D HA -0.041 4.599 4.640 0.000 0.000 0.202 16 D C 1.938 178.051 176.300 -0.311 0.000 0.974 16 D CA 1.130 54.960 54.000 -0.284 0.000 0.841 16 D CB -0.191 40.464 40.800 -0.241 0.000 0.953 16 D HN 0.460 nan 8.370 nan 0.000 0.478 17 I N 0.706 121.123 120.570 -0.255 0.000 2.252 17 I HA -0.235 3.935 4.170 0.000 0.000 0.245 17 I C 2.422 178.287 176.117 -0.420 0.000 1.102 17 I CA 0.471 61.543 61.300 -0.381 0.000 1.385 17 I CB -0.056 37.860 38.000 -0.140 0.000 1.064 17 I HN -0.022 nan 8.210 nan 0.000 0.414 18 L N 0.984 122.056 121.223 -0.251 0.000 2.093 18 L HA -0.171 4.169 4.340 0.000 0.000 0.208 18 L C 2.614 179.338 176.870 -0.243 0.000 1.085 18 L CA 1.675 56.390 54.840 -0.210 0.000 0.755 18 L CB -0.635 41.347 42.059 -0.130 0.000 0.904 18 L HN 0.092 nan 8.230 nan 0.000 0.435 19 R N -1.083 119.257 120.500 -0.267 0.000 2.081 19 R HA -0.168 4.172 4.340 0.000 0.000 0.235 19 R C 2.097 178.225 176.300 -0.287 0.000 1.131 19 R CA 1.630 57.574 56.100 -0.260 0.000 0.960 19 R CB -0.279 29.831 30.300 -0.318 0.000 0.856 19 R HN 0.322 nan 8.270 nan 0.000 0.436 20 L N 0.994 121.980 121.223 -0.395 0.000 2.093 20 L HA -0.063 4.278 4.340 0.000 0.000 0.208 20 L C 2.175 178.769 176.870 -0.460 0.000 1.085 20 L CA 1.383 55.967 54.840 -0.428 0.000 0.755 20 L CB -0.591 41.083 42.059 -0.642 0.000 0.904 20 L HN 0.279 nan 8.230 nan 0.000 0.435 21 I N -0.754 119.542 120.570 -0.457 0.000 2.226 21 I HA -0.355 3.815 4.170 0.000 0.000 0.245 21 I C 2.326 178.333 176.117 -0.182 0.000 1.100 21 I CA 1.258 62.450 61.300 -0.178 0.000 1.374 21 I CB -0.193 37.728 38.000 -0.130 0.000 1.057 21 I HN 0.261 nan 8.210 nan 0.000 0.413 22 K N 0.384 120.662 120.400 -0.203 0.000 2.097 22 K HA -0.146 4.174 4.320 0.000 0.000 0.205 22 K C 1.961 178.437 176.600 -0.207 0.000 1.050 22 K CA 1.098 57.286 56.287 -0.165 0.000 0.938 22 K CB -0.055 32.366 32.500 -0.132 0.000 0.718 22 K HN 0.374 nan 8.250 nan 0.000 0.442 23 E N 0.792 120.813 120.200 -0.298 0.000 2.072 23 E HA -0.196 4.154 4.350 0.000 0.000 0.191 23 E C 2.005 178.266 176.600 -0.564 0.000 0.985 23 E CA 0.807 57.002 56.400 -0.342 0.000 0.801 23 E CB -0.079 29.456 29.700 -0.275 0.000 0.750 23 E HN 0.101 nan 8.360 nan 0.000 0.452 24 L N 1.209 121.893 121.223 -0.899 0.000 2.046 24 L HA -0.105 4.235 4.340 0.000 0.000 0.208 24 L C 2.230 179.010 176.870 -0.149 0.000 1.077 24 L CA 2.029 56.468 54.840 -0.667 0.000 0.747 24 L CB -0.694 41.090 42.059 -0.458 0.000 0.896 24 L HN 0.009 nan 8.230 nan 0.000 0.432 25 A N -0.351 122.392 122.820 -0.129 0.000 1.933 25 A HA -0.242 4.078 4.320 0.000 0.000 0.218 25 A C 2.551 180.105 177.584 -0.049 0.000 1.175 25 A CA 1.754 53.768 52.037 -0.040 0.000 0.628 25 A CB -0.647 18.328 19.000 -0.041 0.000 0.814 25 A HN 0.548 nan 8.150 nan 0.000 0.444 26 R N -1.998 118.441 120.500 -0.102 0.000 2.090 26 R HA -0.154 4.186 4.340 0.000 0.000 0.228 26 R C 2.038 178.193 176.300 -0.242 0.000 1.110 26 R CA 1.627 57.634 56.100 -0.154 0.000 0.973 26 R CB -0.503 29.720 30.300 -0.128 0.000 0.869 26 R HN 0.600 nan 8.270 nan 0.000 0.440 27 Y N 1.356 121.525 120.300 -0.219 0.000 2.256 27 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 27 Y C 0.947 176.779 175.900 -0.114 0.000 1.155 27 Y CA 1.876 59.891 58.100 -0.142 0.000 1.203 27 Y CB 0.246 38.745 38.460 0.064 0.000 0.980 27 Y HN 0.195 nan 8.280 nan 0.000 0.530 28 E N -0.638 119.561 120.200 -0.002 0.000 2.444 28 E HA 0.039 4.389 4.350 0.000 0.000 0.191 28 E C -0.822 175.858 176.600 0.133 0.000 1.041 28 E CA 0.008 56.456 56.400 0.079 0.000 0.883 28 E CB -0.058 29.756 29.700 0.190 0.000 1.024 28 E HN 0.382 nan 8.360 nan 0.000 0.470 32 E N 1.582 121.783 120.200 0.001 0.000 2.418 32 E HA -0.149 4.201 4.350 0.000 0.000 0.197 32 E C 1.358 177.960 176.600 0.003 0.000 1.026 32 E CA 0.723 57.124 56.400 0.001 0.000 0.862 32 E CB 0.058 29.763 29.700 0.008 0.000 0.799 32 E HN 0.263 nan 8.360 nan 0.000 0.518 33 Q N 0.685 120.490 119.800 0.008 0.000 2.230 33 Q HA 0.040 4.380 4.340 0.000 0.000 0.202 33 Q C 0.553 176.554 176.000 0.002 0.000 0.963 33 Q CA 0.440 56.250 55.803 0.012 0.000 0.866 33 Q CB 0.093 28.845 28.738 0.023 0.000 0.931 33 Q HN 0.165 nan 8.270 nan 0.000 0.452 34 V N 3.710 123.619 119.914 -0.007 0.000 2.403 34 V HA -0.033 4.087 4.120 0.000 0.000 0.265 34 V C 1.362 177.444 176.094 -0.020 0.000 1.034 34 V CA 0.387 62.677 62.300 -0.018 0.000 1.036 34 V CB -0.242 31.561 31.823 -0.034 0.000 1.032 34 V HN 0.272 nan 8.190 nan 0.000 0.478 35 I N 2.404 122.964 120.570 -0.017 0.000 4.082 35 I HA 0.361 4.531 4.170 0.000 0.000 0.337 35 I C 0.566 176.670 176.117 -0.021 0.000 1.352 35 I CA -0.056 61.233 61.300 -0.018 0.000 1.097 35 I CB 0.261 38.253 38.000 -0.014 0.000 1.048 35 I HN 0.293 nan 8.210 nan 0.000 0.393 36 L N 2.812 124.020 121.223 -0.025 0.000 2.439 36 L HA 0.251 4.591 4.340 0.000 0.000 0.269 36 L C 0.890 177.745 176.870 -0.024 0.000 1.179 36 L CA 0.170 54.995 54.840 -0.025 0.000 0.828 36 L CB 1.117 43.157 42.059 -0.032 0.000 1.106 36 L HN 0.411 nan 8.230 nan 0.000 0.467 37 T N -2.140 112.406 114.554 -0.014 0.000 2.937 37 T HA 0.189 4.539 4.350 0.000 0.000 0.283 37 T C 0.720 175.419 174.700 -0.001 0.000 1.012 37 T CA -0.765 61.328 62.100 -0.012 0.000 0.997 37 T CB 1.669 70.534 68.868 -0.006 0.000 1.136 37 T HN 0.687 nan 8.240 nan 0.000 0.551 38 E N 0.182 120.379 120.200 -0.005 0.000 2.077 38 E HA -0.168 4.182 4.350 0.000 0.000 0.193 38 E C 2.013 178.636 176.600 0.039 0.000 0.989 38 E CA 1.040 57.444 56.400 0.007 0.000 0.800 38 E CB -0.065 29.627 29.700 -0.012 0.000 0.746 38 E HN 0.718 nan 8.360 nan 0.000 0.452 39 K N 0.392 120.809 120.400 0.029 0.000 2.063 39 K HA -0.197 4.123 4.320 0.000 0.000 0.208 39 K C 1.656 178.294 176.600 0.063 0.000 1.048 39 K CA 1.859 58.170 56.287 0.041 0.000 0.928 39 K CB 0.018 32.532 32.500 0.023 0.000 0.713 39 K HN 0.110 nan 8.250 nan 0.000 0.442 40 D N 0.933 121.364 120.400 0.050 0.000 2.092 40 D HA -0.192 4.448 4.640 0.000 0.000 0.193 40 D C 2.035 178.410 176.300 0.125 0.000 0.994 40 D CA 1.220 55.256 54.000 0.060 0.000 0.828 40 D CB -0.254 40.563 40.800 0.028 0.000 0.963 40 D HN 0.241 nan 8.370 nan 0.000 0.450 41 L N 0.269 121.580 121.223 0.148 0.000 2.079 41 L HA -0.183 4.157 4.340 0.000 0.000 0.210 41 L C 2.519 179.615 176.870 0.377 0.000 1.081 41 L CA 0.466 55.474 54.840 0.279 0.000 0.752 41 L CB -0.349 41.838 42.059 0.213 0.000 0.896 41 L HN 0.071 nan 8.230 nan 0.000 0.433 42 L N -0.073 121.322 121.223 0.287 0.000 2.017 42 L HA -0.211 4.129 4.340 0.000 0.000 0.208 42 L C 2.368 179.406 176.870 0.280 0.000 1.073 42 L CA 1.821 56.862 54.840 0.335 0.000 0.745 42 L CB -0.409 41.748 42.059 0.165 0.000 0.894 42 L HN 0.175 nan 8.230 nan 0.000 0.432 43 E N -0.585 119.721 120.200 0.177 0.000 2.051 43 E HA -0.204 4.146 4.350 0.000 0.000 0.192 43 E C 1.684 178.367 176.600 0.138 0.000 0.991 43 E CA 1.440 57.920 56.400 0.134 0.000 0.799 43 E CB -0.067 29.689 29.700 0.094 0.000 0.748 43 E HN 0.564 nan 8.360 nan 0.000 0.449 44 D N -0.956 119.541 120.400 0.162 0.000 2.277 44 D HA -0.040 4.600 4.640 0.000 0.000 0.208 44 D C 1.700 177.961 176.300 -0.066 0.000 0.962 44 D CA 0.982 55.110 54.000 0.214 0.000 0.865 44 D CB -0.022 40.939 40.800 0.269 0.000 0.939 44 D HN 0.256 nan 8.370 nan 0.000 0.510 45 G N -1.099 107.519 108.800 -0.304 0.000 2.709 45 G HA2 0.030 3.990 3.960 0.000 0.000 0.208 45 G HA3 0.030 3.990 3.960 0.000 0.000 0.208 45 G C 0.703 174.800 174.900 -1.338 0.000 1.129 45 G CA -0.153 44.222 45.100 -1.208 0.000 0.793 45 G HN 0.160 nan 8.290 nan 0.000 0.524 46 F N 0.839 120.717 119.950 -0.120 0.000 2.772 46 F HA 0.401 4.929 4.527 0.000 0.000 0.316 46 F C 1.599 177.376 175.800 -0.038 0.000 1.114 46 F CA -1.050 56.904 58.000 -0.076 0.000 1.191 46 F CB 0.414 39.395 39.000 -0.032 0.000 1.065 46 F HN 0.127 nan 8.300 nan 0.000 0.534 47 G N 0.200 109.032 108.800 0.054 0.000 2.570 47 G HA2 0.092 4.052 3.960 0.000 0.000 0.276 47 G HA3 0.092 4.052 3.960 0.000 0.000 0.276 47 G C 0.929 175.843 174.900 0.022 0.000 1.346 47 G CA -0.212 44.927 45.100 0.065 0.000 1.034 47 G HN 0.096 nan 8.290 nan 0.000 0.512 48 E N -0.451 119.770 120.200 0.036 0.000 2.204 48 E HA -0.113 4.237 4.350 0.000 0.000 0.195 48 E C 0.589 177.189 176.600 -0.000 0.000 0.990 48 E CA 0.918 57.330 56.400 0.020 0.000 0.821 48 E CB -0.037 29.683 29.700 0.033 0.000 0.750 48 E HN 0.485 nan 8.360 nan 0.000 0.477 49 H N 0.379 119.363 119.070 -0.145 0.000 2.860 49 H HA 0.303 4.859 4.556 0.000 0.000 0.312 49 H C -2.746 172.305 175.328 -0.461 0.000 0.995 49 H CA -2.425 53.446 56.048 -0.295 0.000 1.311 49 H CB 1.382 30.940 29.762 -0.340 0.000 1.478 49 H HN -0.213 nan 8.280 nan 0.000 0.508 50 P HA 0.104 nan 4.420 nan 0.000 0.281 50 P C 0.022 176.843 177.300 -0.797 0.000 1.252 50 P CA -0.178 62.507 63.100 -0.693 0.000 0.778 50 P CB 0.330 31.547 31.700 -0.806 0.000 0.895 51 F N 2.152 121.892 119.950 -0.351 0.000 2.765 51 F HA 0.169 4.696 4.527 0.000 0.000 0.302 51 F C 0.661 176.352 175.800 -0.181 0.000 1.111 51 F CA 0.301 58.206 58.000 -0.159 0.000 1.359 51 F CB -0.089 38.902 39.000 -0.015 0.000 1.097 51 F HN 0.316 nan 8.300 nan 0.000 0.577 52 Y N -3.323 116.806 120.300 -0.286 0.000 2.689 52 Y HA 0.598 5.148 4.550 0.000 0.000 0.333 52 Y C -1.242 174.238 175.900 -0.701 0.000 1.208 52 Y CA -2.033 55.883 58.100 -0.306 0.000 1.055 52 Y CB 0.796 39.224 38.460 -0.052 0.000 1.304 52 Y HN -0.194 nan 8.280 nan 0.000 0.455 53 H N 0.437 119.279 119.070 -0.381 0.000 2.747 53 H HA 0.699 5.255 4.556 0.000 0.000 0.371 53 H C -1.259 173.948 175.328 -0.201 0.000 1.161 53 H CA -0.810 54.910 56.048 -0.545 0.000 1.167 53 H CB 2.378 31.535 29.762 -1.009 0.000 1.732 53 H HN 1.022 nan 8.280 nan 0.000 0.544 54 C N 3.364 122.777 119.300 0.187 0.000 2.783 54 C HA 0.619 5.080 4.460 0.000 0.000 0.312 54 C C -1.155 174.049 174.990 0.358 0.000 1.182 54 C CA -0.498 58.733 59.018 0.355 0.000 1.432 54 C CB 0.076 28.106 27.740 0.484 0.000 1.933 54 C HN 0.671 nan 8.230 nan 0.000 0.473 55 L N 5.331 126.766 121.223 0.354 0.000 2.334 55 L HA 0.871 5.211 4.340 0.000 0.000 0.273 55 L C -0.146 176.897 176.870 0.288 0.000 1.013 55 L CA -0.540 54.468 54.840 0.279 0.000 0.816 55 L CB 1.923 44.110 42.059 0.213 0.000 1.278 55 L HN 0.691 nan 8.230 nan 0.000 0.431 56 V N -0.636 119.420 119.914 0.237 0.000 2.962 56 V HA 0.908 5.028 4.120 0.000 0.000 0.313 56 V C -0.434 175.763 176.094 0.170 0.000 1.099 56 V CA -0.839 61.592 62.300 0.218 0.000 0.971 56 V CB 1.761 33.682 31.823 0.163 0.000 1.028 56 V HN 0.790 nan 8.190 nan 0.000 0.430 57 A N 2.165 125.065 122.820 0.133 0.000 2.258 57 A HA 0.742 5.062 4.320 0.000 0.000 0.316 57 A C -0.228 177.398 177.584 0.070 0.000 1.279 57 A CA -0.427 51.678 52.037 0.113 0.000 0.876 57 A CB 0.580 19.588 19.000 0.014 0.000 1.170 57 A HN 1.048 nan 8.150 nan 0.000 0.520 58 E N 2.394 122.673 120.200 0.132 0.000 2.171 58 E HA 0.557 4.908 4.350 0.000 0.000 0.271 58 E C -0.603 176.111 176.600 0.190 0.000 0.916 58 E CA -0.681 55.789 56.400 0.116 0.000 0.774 58 E CB 1.614 31.386 29.700 0.121 0.000 1.128 58 E HN 0.641 nan 8.360 nan 0.000 0.403 59 V N 1.261 121.292 119.914 0.196 0.000 2.975 59 V HA 0.674 4.794 4.120 0.000 0.000 0.318 59 V C -2.529 173.781 176.094 0.361 0.000 1.077 59 V CA -2.398 60.074 62.300 0.287 0.000 1.000 59 V CB 0.961 32.944 31.823 0.268 0.000 1.066 59 V HN 0.633 nan 8.190 nan 0.000 0.452 60 P HA 0.203 nan 4.420 nan 0.000 0.269 60 P C 0.532 177.824 177.300 -0.013 0.000 1.215 60 P CA -0.243 62.966 63.100 0.181 0.000 0.780 60 P CB 0.561 32.362 31.700 0.169 0.000 0.898 61 K N 1.891 122.060 120.400 -0.385 0.000 2.113 61 K HA -0.251 4.069 4.320 0.000 0.000 0.208 61 K C 1.578 177.603 176.600 -0.959 0.000 1.047 61 K CA 1.489 56.911 56.287 -1.442 0.000 0.928 61 K CB -0.117 31.670 32.500 -1.187 0.000 0.716 61 K HN 0.341 nan 8.250 nan 0.000 0.446 62 E N 0.159 120.042 120.200 -0.529 0.000 2.219 62 E HA -0.182 4.168 4.350 0.000 0.000 0.198 62 E C 0.741 177.061 176.600 -0.466 0.000 0.998 62 E CA 1.406 57.512 56.400 -0.490 0.000 0.818 62 E CB -0.090 29.279 29.700 -0.552 0.000 0.741 62 E HN 0.577 nan 8.360 nan 0.000 0.477 63 H N -2.039 117.029 119.070 -0.002 0.000 2.486 63 H HA 0.069 4.625 4.556 0.000 0.000 0.284 63 H C -0.134 175.396 175.328 0.337 0.000 1.103 63 H CA -0.866 55.287 56.048 0.175 0.000 1.089 63 H CB 0.091 29.998 29.762 0.241 0.000 1.603 63 H HN -0.016 nan 8.280 nan 0.000 0.557 64 W N 2.638 124.034 121.300 0.160 0.000 2.124 64 W HA -0.005 4.655 4.660 0.000 0.000 0.356 64 W C 1.158 177.769 176.519 0.154 0.000 1.302 64 W CA -0.472 56.938 57.345 0.107 0.000 1.293 64 W CB 0.112 29.594 29.460 0.037 0.000 1.199 64 W HN 0.101 nan 8.180 nan 0.000 0.606 65 T N -0.582 114.176 114.554 0.339 0.000 2.795 65 T HA 0.070 4.420 4.350 0.000 0.000 0.314 65 T C -1.570 173.246 174.700 0.192 0.000 1.069 65 T CA -0.901 61.368 62.100 0.282 0.000 1.071 65 T CB 0.577 69.564 68.868 0.197 0.000 0.988 65 T HN 0.109 nan 8.240 nan 0.000 0.543 66 P HA -0.041 nan 4.420 nan 0.000 0.219 66 P C 1.199 178.522 177.300 0.038 0.000 1.146 66 P CA 0.986 64.142 63.100 0.093 0.000 0.808 66 P CB 0.045 31.793 31.700 0.080 0.000 0.779 67 E N -1.683 118.515 120.200 -0.003 0.000 2.502 67 E HA 0.094 4.444 4.350 0.000 0.000 0.194 67 E C 0.987 177.353 176.600 -0.390 0.000 1.062 67 E CA 0.434 56.745 56.400 -0.148 0.000 0.867 67 E CB -0.387 29.254 29.700 -0.098 0.000 0.888 67 E HN 0.170 nan 8.360 nan 0.000 0.510 68 G N 1.614 110.286 108.800 -0.212 0.000 2.132 68 G HA2 -0.241 3.719 3.960 0.000 0.000 0.228 68 G HA3 -0.241 3.719 3.960 0.000 0.000 0.228 68 G C -0.383 174.215 174.900 -0.503 0.000 1.000 68 G CA 0.029 45.035 45.100 -0.157 0.000 0.693 68 G HN 0.406 nan 8.290 nan 0.000 0.515 69 H N -0.104 118.822 119.070 -0.240 0.000 2.463 69 H HA 0.550 5.106 4.556 0.000 0.000 0.332 69 H C 1.479 176.424 175.328 -0.640 0.000 1.127 69 H CA -0.106 55.656 56.048 -0.477 0.000 1.238 69 H CB 1.710 31.310 29.762 -0.270 0.000 1.478 69 H HN 0.229 nan 8.280 nan 0.000 0.499 70 S N 2.487 117.720 115.700 -0.777 0.000 2.478 70 S HA 0.111 4.581 4.470 0.000 0.000 0.222 70 S C 0.643 175.131 174.600 -0.186 0.000 1.008 70 S CA -0.019 57.852 58.200 -0.547 0.000 0.928 70 S CB 0.167 63.100 63.200 -0.446 0.000 0.781 70 S HN 0.422 nan 8.310 nan 0.000 0.518 71 I N 3.056 123.508 120.570 -0.196 0.000 2.325 71 I HA 0.237 4.408 4.170 0.000 0.000 0.291 71 I C 0.686 176.687 176.117 -0.192 0.000 1.019 71 I CA -0.559 60.655 61.300 -0.143 0.000 1.302 71 I CB 1.804 39.730 38.000 -0.123 0.000 1.401 71 I HN 0.162 nan 8.210 nan 0.000 0.485 72 V N 2.294 122.069 119.914 -0.233 0.000 3.432 72 V HA 0.641 4.761 4.120 0.000 0.000 0.298 72 V C 0.402 176.381 176.094 -0.193 0.000 1.464 72 V CA 0.074 62.164 62.300 -0.348 0.000 1.046 72 V CB 0.215 31.515 31.823 -0.873 0.000 0.887 72 V HN 0.801 nan 8.190 nan 0.000 0.441 73 G N 0.562 109.335 108.800 -0.045 0.000 2.601 73 G HA2 0.678 4.638 3.960 0.000 0.000 0.291 73 G HA3 0.678 4.638 3.960 0.000 0.000 0.291 73 G C -1.630 173.461 174.900 0.319 0.000 1.456 73 G CA -0.165 44.984 45.100 0.082 0.000 0.804 73 G HN 1.061 nan 8.290 nan 0.000 0.499 74 F N -1.191 118.825 119.950 0.110 0.000 2.770 74 F HA 0.929 5.456 4.527 0.000 0.000 0.313 74 F C -0.637 175.325 175.800 0.271 0.000 1.154 74 F CA -1.082 57.019 58.000 0.169 0.000 0.923 74 F CB 0.977 40.058 39.000 0.136 0.000 1.301 74 F HN 1.366 nan 8.300 nan 0.000 0.449 78 Y N -0.947 119.382 120.300 0.048 0.000 2.670 78 Y HA 0.821 5.371 4.550 0.000 0.000 0.334 78 Y C -1.981 173.890 175.900 -0.048 0.000 1.185 78 Y CA -2.247 55.795 58.100 -0.097 0.000 1.053 78 Y CB 1.071 39.538 38.460 0.011 0.000 1.298 78 Y HN 0.536 nan 8.280 nan 0.000 0.459 79 F N 1.177 121.389 119.950 0.436 0.000 2.397 79 F HA 0.728 5.255 4.527 0.000 0.000 0.331 79 F C 0.693 176.694 175.800 0.335 0.000 1.090 79 F CA -0.273 57.913 58.000 0.310 0.000 1.065 79 F CB 2.045 41.180 39.000 0.225 0.000 1.184 79 F HN 0.745 nan 8.300 nan 0.000 0.499 80 T N -1.240 113.590 114.554 0.459 0.000 2.773 80 T HA 0.641 4.991 4.350 0.000 0.000 0.278 80 T C -1.847 173.051 174.700 0.329 0.000 1.011 80 T CA -0.830 61.479 62.100 0.348 0.000 1.014 80 T CB 1.812 70.843 68.868 0.271 0.000 1.293 80 T HN 0.445 nan 8.240 nan 0.000 0.554 81 Y N -0.009 120.338 120.300 0.078 0.000 2.470 81 Y HA 0.531 5.081 4.550 0.000 0.000 0.341 81 Y C -1.489 174.403 175.900 -0.013 0.000 1.021 81 Y CA -0.993 57.126 58.100 0.032 0.000 1.025 81 Y CB 2.074 40.553 38.460 0.032 0.000 1.266 81 Y HN 0.883 nan 8.280 nan 0.000 0.448 82 D N 7.020 127.213 120.400 -0.345 0.000 2.408 82 D HA 0.286 4.926 4.640 0.000 0.000 0.243 82 D C -2.102 174.006 176.300 -0.320 0.000 1.075 82 D CA -2.148 51.691 54.000 -0.268 0.000 0.832 82 D CB 2.858 43.526 40.800 -0.219 0.000 1.162 82 D HN 0.327 nan 8.370 nan 0.000 0.515 83 P HA -0.089 nan 4.420 nan 0.000 0.223 83 P C 0.825 178.247 177.300 0.204 0.000 1.144 83 P CA 0.723 63.849 63.100 0.044 0.000 0.783 83 P CB 0.221 31.947 31.700 0.044 0.000 0.771 84 W N 0.602 121.856 121.300 -0.077 0.000 2.630 84 W HA 0.242 4.902 4.660 0.000 0.000 0.271 84 W C 2.269 178.735 176.519 -0.088 0.000 1.244 84 W CA 0.248 57.558 57.345 -0.059 0.000 1.353 84 W CB -0.672 28.764 29.460 -0.040 0.000 1.080 84 W HN -0.023 nan 8.180 nan 0.000 0.594 85 I N -3.408 117.202 120.570 0.067 0.000 4.403 85 I HA 0.585 4.755 4.170 0.000 0.000 0.331 85 I C 1.061 177.068 176.117 -0.182 0.000 1.327 85 I CA 0.686 61.967 61.300 -0.032 0.000 1.175 85 I CB 0.001 37.997 38.000 -0.007 0.000 1.165 85 I HN 0.023 nan 8.210 nan 0.000 0.413 86 G N 2.537 111.071 108.800 -0.444 0.000 2.466 86 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 86 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 86 G C -0.660 173.821 174.900 -0.697 0.000 1.237 86 G CA -0.397 44.230 45.100 -0.788 0.000 0.954 86 G HN 0.360 nan 8.290 nan 0.000 0.580 87 K N 0.249 120.488 120.400 -0.268 0.000 2.484 87 K HA 0.460 4.780 4.320 0.000 0.000 0.280 87 K C 0.091 176.660 176.600 -0.051 0.000 1.013 87 K CA 0.465 56.738 56.287 -0.024 0.000 1.029 87 K CB 0.244 32.754 32.500 0.015 0.000 0.902 87 K HN 0.433 nan 8.250 nan 0.000 0.481 88 L N 3.300 124.545 121.223 0.038 0.000 2.371 88 L HA 0.503 4.843 4.340 0.000 0.000 0.262 88 L C -0.939 176.050 176.870 0.198 0.000 1.006 88 L CA -1.099 53.732 54.840 -0.015 0.000 0.818 88 L CB 1.694 43.647 42.059 -0.178 0.000 1.354 88 L HN 0.500 nan 8.230 nan 0.000 0.415 89 L N 1.841 123.135 121.223 0.118 0.000 2.287 89 L HA 0.453 4.793 4.340 0.000 0.000 0.287 89 L C -1.505 175.370 176.870 0.009 0.000 1.022 89 L CA -0.437 54.497 54.840 0.158 0.000 0.814 89 L CB 1.169 43.278 42.059 0.082 0.000 1.217 89 L HN 0.512 nan 8.230 nan 0.000 0.420 90 Y N 5.736 125.960 120.300 -0.128 0.000 2.342 90 Y HA 0.434 4.984 4.550 0.000 0.000 0.338 90 Y C -0.798 174.928 175.900 -0.291 0.000 0.965 90 Y CA -0.720 57.260 58.100 -0.199 0.000 1.159 90 Y CB 1.592 39.886 38.460 -0.276 0.000 1.157 90 Y HN 0.574 nan 8.280 nan 0.000 0.486 91 L N 6.255 127.178 121.223 -0.500 0.000 2.261 91 L HA 0.353 4.693 4.340 0.000 0.000 0.289 91 L C 0.579 177.286 176.870 -0.271 0.000 1.059 91 L CA 0.253 54.903 54.840 -0.318 0.000 0.816 91 L CB 1.067 42.912 42.059 -0.356 0.000 1.191 91 L HN 0.806 nan 8.230 nan 0.000 0.431 92 E N 2.420 122.587 120.200 -0.055 0.000 2.075 92 E HA 0.080 4.430 4.350 0.000 0.000 0.190 92 E C -0.468 176.194 176.600 0.103 0.000 0.969 92 E CA 0.996 57.490 56.400 0.157 0.000 0.815 92 E CB 0.362 30.232 29.700 0.282 0.000 0.776 92 E HN 0.730 nan 8.360 nan 0.000 0.457 93 D N -1.270 119.130 120.400 0.000 0.000 2.738 93 D HA 0.350 4.990 4.640 0.000 0.000 0.237 93 D C -1.716 174.473 176.300 -0.185 0.000 1.123 93 D CA -0.475 53.478 54.000 -0.078 0.000 0.856 93 D CB 1.362 42.075 40.800 -0.146 0.000 1.552 93 D HN -0.015 nan 8.370 nan 0.000 0.480 94 F N 3.708 123.470 119.950 -0.313 0.000 2.689 94 F HA 0.593 5.120 4.527 0.000 0.000 0.332 94 F C -2.375 173.335 175.800 -0.149 0.000 1.209 94 F CA -1.319 56.493 58.000 -0.314 0.000 1.028 94 F CB 0.730 39.617 39.000 -0.189 0.000 1.291 94 F HN 0.229 nan 8.300 nan 0.000 0.500 95 F N 6.284 126.037 119.950 -0.329 0.000 2.635 95 F HA 0.740 5.267 4.527 0.000 0.000 0.314 95 F C -2.009 173.662 175.800 -0.214 0.000 1.119 95 F CA -0.511 57.308 58.000 -0.302 0.000 1.000 95 F CB 1.366 40.364 39.000 -0.004 0.000 1.278 95 F HN 0.330 nan 8.300 nan 0.000 0.446 99 D N 0.581 120.860 120.400 -0.202 0.000 2.384 99 D HA 0.069 4.709 4.640 0.000 0.000 0.222 99 D C 0.383 176.183 176.300 -0.833 0.000 0.976 99 D CA 1.011 54.765 54.000 -0.409 0.000 0.915 99 D CB -0.115 40.433 40.800 -0.420 0.000 0.896 99 D HN 0.577 nan 8.370 nan 0.000 0.523 100 Y N -0.434 119.553 120.300 -0.522 0.000 2.557 100 Y HA 0.269 4.819 4.550 0.000 0.000 0.247 100 Y C 0.818 176.159 175.900 -0.932 0.000 1.164 100 Y CA -0.480 57.092 58.100 -0.879 0.000 1.218 100 Y CB 0.437 38.541 38.460 -0.593 0.000 1.210 100 Y HN -0.303 nan 8.280 nan 0.000 0.529 101 R N -0.220 119.970 120.500 -0.517 0.000 2.577 101 R HA 0.422 4.762 4.340 0.000 0.000 0.269 101 R C 1.187 177.447 176.300 -0.067 0.000 1.084 101 R CA 0.461 56.358 56.100 -0.339 0.000 1.163 101 R CB 0.284 30.397 30.300 -0.311 0.000 1.100 101 R HN 0.374 nan 8.270 nan 0.000 0.547 102 G N 0.690 109.490 108.800 -0.000 0.000 2.153 102 G HA2 -0.256 3.704 3.960 0.000 0.000 0.252 102 G HA3 -0.256 3.704 3.960 0.000 0.000 0.252 102 G C 0.108 175.212 174.900 0.340 0.000 0.994 102 G CA 0.112 45.302 45.100 0.150 0.000 0.698 102 G HN 0.506 nan 8.290 nan 0.000 0.521 103 F N -0.075 119.820 119.950 -0.093 0.000 2.704 103 F HA 0.451 4.978 4.527 0.000 0.000 0.304 103 F C 2.031 177.837 175.800 0.010 0.000 1.094 103 F CA 0.143 58.114 58.000 -0.047 0.000 1.275 103 F CB 0.548 39.494 39.000 -0.089 0.000 1.073 103 F HN 0.823 nan 8.300 nan 0.000 0.586 104 G N 0.200 109.097 108.800 0.162 0.000 2.179 104 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 104 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 104 G C 1.298 176.251 174.900 0.088 0.000 0.990 104 G CA 0.353 45.570 45.100 0.194 0.000 0.646 104 G HN 0.326 nan 8.290 nan 0.000 0.517 105 I N 1.099 121.472 120.570 -0.329 0.000 2.179 105 I HA -0.038 4.132 4.170 0.000 0.000 0.242 105 I C 2.976 179.048 176.117 -0.074 0.000 1.088 105 I CA 1.826 62.794 61.300 -0.553 0.000 1.357 105 I CB -0.518 37.061 38.000 -0.703 0.000 1.051 105 I HN 0.265 nan 8.210 nan 0.000 0.409 106 G N 0.020 108.775 108.800 -0.075 0.000 2.422 106 G HA2 -0.214 3.747 3.960 0.000 0.000 0.218 106 G HA3 -0.214 3.747 3.960 0.000 0.000 0.218 106 G C 1.754 176.929 174.900 0.459 0.000 1.146 106 G CA 0.921 46.087 45.100 0.110 0.000 0.769 106 G HN 0.358 nan 8.290 nan 0.000 0.547 107 S N 0.466 116.402 115.700 0.394 0.000 2.368 107 S HA -0.100 4.370 4.470 0.000 0.000 0.225 107 S C 2.154 176.887 174.600 0.223 0.000 1.030 107 S CA 1.556 59.948 58.200 0.321 0.000 0.999 107 S CB -0.152 63.175 63.200 0.212 0.000 0.844 107 S HN 0.505 nan 8.310 nan 0.000 0.459 108 E N 1.290 121.643 120.200 0.255 0.000 2.152 108 E HA 0.026 4.376 4.350 0.000 0.000 0.192 108 E C 1.764 178.472 176.600 0.180 0.000 0.983 108 E CA 0.727 57.270 56.400 0.238 0.000 0.818 108 E CB -0.314 29.626 29.700 0.399 0.000 0.758 108 E HN 0.512 nan 8.360 nan 0.000 0.467 109 I N -0.019 120.671 120.570 0.200 0.000 2.226 109 I HA -0.231 3.939 4.170 0.000 0.000 0.245 109 I C 2.100 178.201 176.117 -0.027 0.000 1.100 109 I CA 0.575 61.945 61.300 0.116 0.000 1.374 109 I CB -0.184 37.937 38.000 0.202 0.000 1.057 109 I HN 0.214 nan 8.210 nan 0.000 0.413 110 L N 1.094 122.314 121.223 -0.004 0.000 2.131 110 L HA -0.211 4.129 4.340 0.000 0.000 0.210 110 L C 2.421 179.243 176.870 -0.080 0.000 1.092 110 L CA 1.799 56.570 54.840 -0.114 0.000 0.759 110 L CB -0.710 41.342 42.059 -0.012 0.000 0.903 110 L HN 0.142 nan 8.230 nan 0.000 0.435 111 K N -0.799 119.593 120.400 -0.014 0.000 2.057 111 K HA -0.194 4.126 4.320 0.000 0.000 0.206 111 K C 1.829 178.410 176.600 -0.032 0.000 1.050 111 K CA 1.796 58.074 56.287 -0.015 0.000 0.935 111 K CB -0.078 32.434 32.500 0.021 0.000 0.715 111 K HN 0.337 nan 8.250 nan 0.000 0.439 112 N N 0.757 119.443 118.700 -0.023 0.000 2.120 112 N HA -0.102 4.638 4.740 0.000 0.000 0.188 112 N C 1.714 177.160 175.510 -0.106 0.000 1.024 112 N CA 1.179 54.208 53.050 -0.034 0.000 0.852 112 N CB -0.085 38.404 38.487 0.004 0.000 1.003 112 N HN 0.129 nan 8.380 nan 0.000 0.424 113 L N -0.123 120.990 121.223 -0.183 0.000 2.083 113 L HA -0.126 4.214 4.340 0.000 0.000 0.209 113 L C 2.082 178.816 176.870 -0.226 0.000 1.083 113 L CA 0.874 55.521 54.840 -0.322 0.000 0.752 113 L CB -0.365 41.445 42.059 -0.415 0.000 0.899 113 L HN 0.164 nan 8.230 nan 0.000 0.433 114 S N -0.666 114.946 115.700 -0.146 0.000 2.382 114 S HA -0.226 4.244 4.470 0.000 0.000 0.228 114 S C 1.936 176.496 174.600 -0.065 0.000 1.027 114 S CA 1.213 59.357 58.200 -0.093 0.000 0.991 114 S CB -0.169 62.992 63.200 -0.066 0.000 0.823 114 S HN 0.458 nan 8.310 nan 0.000 0.469 115 Q N 0.264 120.028 119.800 -0.059 0.000 2.079 115 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 115 Q C 2.286 178.268 176.000 -0.030 0.000 0.974 115 Q CA 1.191 56.972 55.803 -0.035 0.000 0.840 115 Q CB -0.289 28.435 28.738 -0.023 0.000 0.898 115 Q HN 0.344 nan 8.270 nan 0.000 0.430 116 V N 1.367 121.251 119.914 -0.050 0.000 2.295 116 V HA -0.219 3.901 4.120 0.000 0.000 0.246 116 V C 1.367 177.483 176.094 0.037 0.000 1.049 116 V CA 1.175 63.470 62.300 -0.009 0.000 1.024 116 V CB -0.934 30.833 31.823 -0.093 0.000 0.648 116 V HN 0.372 nan 8.190 nan 0.000 0.447 120 C N 2.460 121.715 119.300 -0.075 0.000 2.576 120 C HA 0.388 4.848 4.460 0.000 0.000 0.267 120 C C 0.597 175.499 174.990 -0.148 0.000 1.364 120 C CA 0.502 59.413 59.018 -0.179 0.000 1.723 120 C CB -1.401 26.114 27.740 -0.375 0.000 1.778 120 C HN 0.590 nan 8.230 nan 0.000 0.572 121 R N -0.596 119.854 120.500 -0.082 0.000 3.422 121 R HA -0.172 4.168 4.340 0.000 0.000 0.267 121 R C -0.057 176.208 176.300 -0.059 0.000 1.074 121 R CA 0.406 56.470 56.100 -0.059 0.000 0.718 121 R CB -2.662 27.608 30.300 -0.051 0.000 1.157 121 R HN 0.582 nan 8.270 nan 0.000 0.440 122 C N 0.297 119.566 119.300 -0.052 0.000 2.536 122 C HA 0.179 4.639 4.460 0.000 0.000 0.396 122 C C 2.200 177.166 174.990 -0.040 0.000 1.279 122 C CA 0.227 59.222 59.018 -0.037 0.000 2.148 122 C CB 1.417 29.170 27.740 0.022 0.000 2.584 122 C HN 0.681 nan 8.230 nan 0.000 0.579 123 S N 0.932 116.599 115.700 -0.056 0.000 2.528 123 S HA 0.099 4.569 4.470 0.000 0.000 0.219 123 S C 0.532 175.105 174.600 -0.045 0.000 0.985 123 S CA 0.520 58.692 58.200 -0.046 0.000 0.914 123 S CB 0.037 63.208 63.200 -0.047 0.000 0.776 123 S HN 0.823 nan 8.310 nan 0.000 0.526 127 F N -0.553 119.125 119.950 -0.453 0.000 2.770 127 F HA 0.544 5.071 4.527 0.000 0.000 0.313 127 F C -2.350 173.273 175.800 -0.296 0.000 1.154 127 F CA -1.234 56.426 58.000 -0.567 0.000 0.923 127 F CB 0.924 39.607 39.000 -0.528 0.000 1.301 127 F HN 0.249 nan 8.300 nan 0.000 0.449 128 L N 2.510 123.744 121.223 0.018 0.000 2.322 128 L HA 0.873 5.213 4.340 0.000 0.000 0.279 128 L C -0.846 176.104 176.870 0.134 0.000 1.036 128 L CA -1.313 53.553 54.840 0.044 0.000 0.807 128 L CB 1.877 44.002 42.059 0.109 0.000 1.226 128 L HN 0.587 nan 8.230 nan 0.000 0.433 129 V N 1.581 121.545 119.914 0.083 0.000 2.638 129 V HA 0.518 4.639 4.120 0.000 0.000 0.306 129 V C 0.199 176.277 176.094 -0.027 0.000 1.052 129 V CA -0.940 61.422 62.300 0.103 0.000 0.885 129 V CB 1.742 33.679 31.823 0.189 0.000 0.999 129 V HN 0.866 nan 8.190 nan 0.000 0.424 130 A N 2.775 125.519 122.820 -0.127 0.000 2.511 130 A HA 0.249 4.569 4.320 0.000 0.000 0.242 130 A C 1.365 178.720 177.584 -0.382 0.000 1.069 130 A CA 0.454 52.336 52.037 -0.258 0.000 0.763 130 A CB 0.005 18.776 19.000 -0.382 0.000 1.001 130 A HN 1.129 nan 8.150 nan 0.000 0.498 131 E N 2.637 122.736 120.200 -0.169 0.000 2.171 131 E HA -0.247 4.103 4.350 0.000 0.000 0.197 131 E C 1.297 177.854 176.600 -0.071 0.000 0.997 131 E CA 1.741 58.096 56.400 -0.075 0.000 0.810 131 E CB -0.339 29.384 29.700 0.037 0.000 0.738 131 E HN 0.966 nan 8.360 nan 0.000 0.467 132 W N 1.148 122.487 121.300 0.065 0.000 2.905 132 W HA 0.188 4.848 4.660 0.000 0.000 0.251 132 W C 0.649 177.211 176.519 0.071 0.000 1.305 132 W CA -0.251 57.129 57.345 0.057 0.000 1.465 132 W CB -0.540 28.945 29.460 0.042 0.000 1.122 132 W HN -0.104 nan 8.180 nan 0.000 0.659 133 N N 2.896 121.055 118.700 -0.902 0.000 3.178 133 N HA -0.034 4.706 4.740 0.000 0.000 0.300 133 N C 1.015 176.406 175.510 -0.199 0.000 1.242 133 N CA 0.281 52.862 53.050 -0.781 0.000 1.192 133 N CB 0.098 37.868 38.487 -1.194 0.000 1.463 133 N HN 0.044 nan 8.380 nan 0.000 0.539 134 E N 1.613 121.813 120.200 0.000 0.000 2.130 134 E HA -0.095 4.255 4.350 0.000 0.000 0.196 134 E C -0.996 175.632 176.600 0.047 0.000 0.998 134 E CA 1.491 57.917 56.400 0.043 0.000 0.806 134 E CB -0.415 29.334 29.700 0.083 0.000 0.738 134 E HN 0.439 nan 8.360 nan 0.000 0.459 135 P HA -0.085 nan 4.420 nan 0.000 0.215 135 P C 1.256 178.563 177.300 0.012 0.000 1.153 135 P CA 1.618 64.744 63.100 0.042 0.000 0.853 135 P CB 0.027 31.759 31.700 0.053 0.000 0.788 136 S N -1.329 114.342 115.700 -0.048 0.000 2.406 136 S HA -0.019 4.451 4.470 0.000 0.000 0.228 136 S C 1.824 176.490 174.600 0.109 0.000 1.020 136 S CA 0.687 58.831 58.200 -0.094 0.000 0.965 136 S CB -0.914 62.194 63.200 -0.154 0.000 0.798 136 S HN 0.075 nan 8.310 nan 0.000 0.488 137 I N 2.057 122.705 120.570 0.130 0.000 2.179 137 I HA -0.237 3.933 4.170 0.000 0.000 0.242 137 I C 2.026 178.259 176.117 0.194 0.000 1.088 137 I CA 1.211 62.631 61.300 0.201 0.000 1.357 137 I CB -0.502 37.556 38.000 0.096 0.000 1.051 137 I HN 0.358 nan 8.210 nan 0.000 0.409 138 N N 0.351 119.129 118.700 0.130 0.000 2.142 138 N HA -0.213 4.527 4.740 0.000 0.000 0.186 138 N C 1.920 177.505 175.510 0.126 0.000 1.023 138 N CA 0.997 54.113 53.050 0.110 0.000 0.852 138 N CB -0.180 38.357 38.487 0.083 0.000 0.998 138 N HN 0.192 nan 8.380 nan 0.000 0.424 139 F N 1.264 121.190 119.950 -0.039 0.000 2.065 139 F HA -0.276 4.251 4.527 0.000 0.000 0.298 139 F C 1.790 177.578 175.800 -0.019 0.000 1.112 139 F CA 1.547 59.486 58.000 -0.102 0.000 1.212 139 F CB -0.410 38.420 39.000 -0.282 0.000 0.975 139 F HN 0.025 nan 8.300 nan 0.000 0.476 140 Y N 0.773 121.180 120.300 0.179 0.000 2.163 140 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 140 Y C 2.456 178.373 175.900 0.029 0.000 1.136 140 Y CA 1.596 59.756 58.100 0.100 0.000 1.147 140 Y CB -0.891 37.753 38.460 0.307 0.000 0.987 140 Y HN 0.033 nan 8.280 nan 0.000 0.509 141 K N -0.130 120.401 120.400 0.219 0.000 2.211 141 K HA -0.155 4.165 4.320 0.000 0.000 0.203 141 K C 2.201 178.825 176.600 0.040 0.000 1.050 141 K CA 0.885 57.239 56.287 0.112 0.000 0.945 141 K CB -0.135 32.421 32.500 0.093 0.000 0.732 141 K HN 0.200 nan 8.250 nan 0.000 0.451 142 R N 1.344 121.843 120.500 -0.001 0.000 2.189 142 R HA -0.057 4.283 4.340 0.000 0.000 0.223 142 R C 1.141 177.397 176.300 -0.073 0.000 1.092 142 R CA 1.056 57.130 56.100 -0.043 0.000 0.989 142 R CB 0.172 30.430 30.300 -0.070 0.000 0.876 142 R HN 0.009 nan 8.270 nan 0.000 0.457 143 R N -0.944 119.498 120.500 -0.096 0.000 2.480 143 R HA 0.180 4.520 4.340 0.000 0.000 0.277 143 R C 0.451 176.740 176.300 -0.018 0.000 1.008 143 R CA 0.485 56.529 56.100 -0.093 0.000 1.090 143 R CB 0.949 31.135 30.300 -0.189 0.000 1.234 143 R HN 0.431 nan 8.270 nan 0.000 0.549 144 G N 0.130 108.932 108.800 0.004 0.000 2.175 144 G HA2 -0.312 3.649 3.960 0.000 0.000 0.244 144 G HA3 -0.312 3.649 3.960 0.000 0.000 0.244 144 G C 0.327 175.249 174.900 0.036 0.000 0.982 144 G CA -0.057 45.053 45.100 0.016 0.000 0.641 144 G HN 0.516 nan 8.290 nan 0.000 0.527 145 A N -0.102 122.764 122.820 0.078 0.000 2.406 145 A HA 0.802 5.122 4.320 0.000 0.000 0.243 145 A C 0.834 178.423 177.584 0.009 0.000 1.082 145 A CA 1.150 53.227 52.037 0.067 0.000 0.786 145 A CB 0.548 19.654 19.000 0.176 0.000 1.029 145 A HN 2.090 nan 8.150 nan 0.000 0.495 146 S N 0.390 116.057 115.700 -0.056 0.000 2.618 146 S HA 0.568 5.038 4.470 0.000 0.000 0.277 146 S C -1.277 173.250 174.600 -0.122 0.000 1.138 146 S CA -1.040 57.123 58.200 -0.062 0.000 0.844 146 S CB 1.180 64.352 63.200 -0.048 0.000 1.127 146 S HN 0.586 nan 8.310 nan 0.000 0.474 147 D N 1.015 121.357 120.400 -0.097 0.000 2.399 147 D HA 0.346 4.987 4.640 0.000 0.000 0.241 147 D C -0.463 175.747 176.300 -0.150 0.000 1.133 147 D CA -0.036 53.890 54.000 -0.124 0.000 0.890 147 D CB 0.608 41.363 40.800 -0.076 0.000 1.201 147 D HN 0.448 nan 8.370 nan 0.000 0.432 148 L N 1.123 122.224 121.223 -0.203 0.000 2.298 148 L HA 0.232 4.572 4.340 0.000 0.000 0.284 148 L C 0.522 177.299 176.870 -0.154 0.000 1.013 148 L CA 0.016 54.721 54.840 -0.224 0.000 0.824 148 L CB 1.600 43.418 42.059 -0.402 0.000 1.221 148 L HN 0.192 nan 8.230 nan 0.000 0.418 149 S N 0.932 116.576 115.700 -0.094 0.000 2.575 149 S HA -0.061 4.410 4.470 0.000 0.000 0.215 149 S C 1.801 176.385 174.600 -0.027 0.000 0.966 149 S CA 0.632 58.807 58.200 -0.042 0.000 0.911 149 S CB -0.073 63.124 63.200 -0.006 0.000 0.780 149 S HN 0.918 nan 8.310 nan 0.000 0.514 150 S N 2.362 118.015 115.700 -0.078 0.000 2.400 150 S HA -0.217 4.253 4.470 0.000 0.000 0.234 150 S C 1.499 176.012 174.600 -0.145 0.000 1.049 150 S CA 1.336 59.472 58.200 -0.107 0.000 1.039 150 S CB -0.345 62.747 63.200 -0.180 0.000 0.856 150 S HN 0.601 nan 8.310 nan 0.000 0.465 151 E N 0.730 120.866 120.200 -0.106 0.000 2.479 151 E HA 0.131 4.481 4.350 0.000 0.000 0.193 151 E C -0.239 176.474 176.600 0.188 0.000 1.049 151 E CA -0.148 56.223 56.400 -0.049 0.000 0.870 151 E CB 0.126 29.789 29.700 -0.061 0.000 0.944 151 E HN 0.479 nan 8.360 nan 0.000 0.492 152 E N -0.497 119.804 120.200 0.167 0.000 2.415 152 E HA 0.133 4.483 4.350 0.000 0.000 0.263 152 E C 0.610 177.367 176.600 0.262 0.000 0.995 152 E CA 1.229 57.727 56.400 0.164 0.000 0.915 152 E CB 0.559 30.319 29.700 0.100 0.000 0.951 152 E HN 0.308 nan 8.360 nan 0.000 0.449 153 G N 2.509 111.388 108.800 0.132 0.000 2.159 153 G HA2 -0.260 3.701 3.960 0.000 0.000 0.256 153 G HA3 -0.260 3.701 3.960 0.000 0.000 0.256 153 G C -0.504 174.315 174.900 -0.135 0.000 0.977 153 G CA 0.143 45.240 45.100 -0.005 0.000 0.652 153 G HN 0.377 nan 8.290 nan 0.000 0.531 154 W N -0.074 121.209 121.300 -0.028 0.000 2.761 154 W HA 0.811 5.471 4.660 0.000 0.000 0.340 154 W C 0.497 176.953 176.519 -0.104 0.000 1.072 154 W CA -1.125 56.197 57.345 -0.039 0.000 1.215 154 W CB 1.128 30.566 29.460 -0.037 0.000 1.420 154 W HN 0.065 nan 8.180 nan 0.000 0.519 155 R N 1.940 122.463 120.500 0.038 0.000 2.589 155 R HA 0.599 4.939 4.340 0.000 0.000 0.293 155 R C -1.128 174.884 176.300 -0.479 0.000 0.963 155 R CA -1.339 54.578 56.100 -0.304 0.000 0.905 155 R CB 1.750 31.717 30.300 -0.554 0.000 1.144 155 R HN 0.324 nan 8.270 nan 0.000 0.459 156 L N 3.309 124.267 121.223 -0.442 0.000 2.276 156 L HA 0.462 4.802 4.340 0.000 0.000 0.286 156 L C -1.380 175.234 176.870 -0.428 0.000 1.061 156 L CA 0.222 54.883 54.840 -0.299 0.000 0.807 156 L CB 0.339 42.322 42.059 -0.127 0.000 1.177 156 L HN 0.416 nan 8.230 nan 0.000 0.429 157 F N 3.778 123.750 119.950 0.038 0.000 2.598 157 F HA 0.683 5.210 4.527 0.000 0.000 0.327 157 F C -0.210 175.598 175.800 0.013 0.000 1.057 157 F CA -0.718 57.294 58.000 0.021 0.000 0.957 157 F CB 1.722 40.732 39.000 0.018 0.000 1.278 157 F HN 0.448 nan 8.300 nan 0.000 0.484 158 K N 0.915 121.447 120.400 0.221 0.000 2.469 158 K HA 0.814 5.134 4.320 0.000 0.000 0.254 158 K C -1.811 174.841 176.600 0.086 0.000 0.939 158 K CA -0.674 55.684 56.287 0.119 0.000 0.812 158 K CB 2.611 35.163 32.500 0.087 0.000 1.301 158 K HN 0.647 nan 8.250 nan 0.000 0.433 159 I N 2.668 123.278 120.570 0.068 0.000 2.448 159 I HA 0.184 4.354 4.170 0.000 0.000 0.281 159 I C -0.797 175.384 176.117 0.106 0.000 1.027 159 I CA -0.880 60.460 61.300 0.067 0.000 1.111 159 I CB 1.607 39.634 38.000 0.045 0.000 1.236 159 I HN 0.623 nan 8.210 nan 0.000 0.452 160 D N 4.967 125.465 120.400 0.165 0.000 2.377 160 D HA 0.057 4.697 4.640 0.000 0.000 0.245 160 D C 1.160 177.522 176.300 0.103 0.000 1.196 160 D CA -0.242 53.836 54.000 0.130 0.000 0.962 160 D CB 1.226 42.105 40.800 0.132 0.000 1.127 160 D HN 0.415 nan 8.370 nan 0.000 0.471 161 K N 0.745 121.166 120.400 0.034 0.000 2.107 161 K HA -0.288 4.032 4.320 0.000 0.000 0.211 161 K C 1.598 178.174 176.600 -0.041 0.000 1.049 161 K CA 1.815 58.099 56.287 -0.005 0.000 0.927 161 K CB 0.047 32.531 32.500 -0.026 0.000 0.714 161 K HN 0.489 nan 8.250 nan 0.000 0.452 162 E N -0.630 119.508 120.200 -0.103 0.000 2.070 162 E HA -0.240 4.110 4.350 0.000 0.000 0.197 162 E C 1.762 178.184 176.600 -0.298 0.000 1.004 162 E CA 1.710 57.953 56.400 -0.262 0.000 0.805 162 E CB -0.184 29.240 29.700 -0.461 0.000 0.744 162 E HN 0.481 nan 8.360 nan 0.000 0.451 163 Y N 0.302 120.597 120.300 -0.008 0.000 2.395 163 Y HA -0.023 4.527 4.550 0.000 0.000 0.293 163 Y C 2.138 178.032 175.900 -0.011 0.000 1.123 163 Y CA 0.617 58.712 58.100 -0.009 0.000 1.227 163 Y CB -0.059 38.397 38.460 -0.008 0.000 1.012 163 Y HN 0.070 nan 8.280 nan 0.000 0.552 164 L N -1.178 120.109 121.223 0.106 0.000 2.072 164 L HA -0.189 4.151 4.340 0.000 0.000 0.205 164 L C 2.305 179.188 176.870 0.021 0.000 1.079 164 L CA 0.744 55.617 54.840 0.056 0.000 0.752 164 L CB -0.552 41.526 42.059 0.032 0.000 0.906 164 L HN 0.233 nan 8.230 nan 0.000 0.436 165 L N 0.485 121.704 121.223 -0.007 0.000 2.046 165 L HA -0.127 4.213 4.340 0.000 0.000 0.208 165 L C 1.656 178.517 176.870 -0.015 0.000 1.077 165 L CA 1.521 56.347 54.840 -0.022 0.000 0.747 165 L CB -0.502 41.530 42.059 -0.045 0.000 0.896 165 L HN 0.087 nan 8.230 nan 0.000 0.432 169 T N -1.210 113.343 114.554 -0.001 0.000 3.085 169 T HA 0.363 4.713 4.350 0.000 0.000 0.264 169 T C 0.431 175.130 174.700 -0.001 0.000 1.019 169 T CA 0.366 62.464 62.100 -0.003 0.000 0.910 169 T CB 0.095 68.957 68.868 -0.009 0.000 1.059 169 T HN 0.432 nan 8.240 nan 0.000 0.542 170 E N 0.000 120.202 120.200 0.004 0.000 2.725 170 E HA 0.000 4.350 4.350 0.000 0.000 0.291 170 E CA 0.000 56.403 56.400 0.005 0.000 0.976 170 E CB 0.000 29.706 29.700 0.010 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440