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 3hc3_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITCKASQNVG INVAWYQQKP GKAPKLLISS DATA SEQUENCE ASYRYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYFCQQ YDTYPFTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.321 176.300 0.034 0.000 2.045 1 D CA 0.000 54.027 54.000 0.045 0.000 0.868 1 D CB 0.000 40.832 40.800 0.053 0.000 0.688 2 I N 0.749 121.336 120.570 0.027 0.000 2.342 2 I HA 0.131 4.305 4.170 0.007 0.000 0.291 2 I C -0.037 176.089 176.117 0.016 0.000 1.010 2 I CA -0.520 60.787 61.300 0.012 0.000 1.308 2 I CB 1.220 39.211 38.000 -0.015 0.000 1.400 2 I HN 0.135 nan 8.210 nan 0.000 0.488 3 Q N 6.231 126.045 119.800 0.024 0.000 2.267 3 Q HA 0.430 4.774 4.340 0.007 0.000 0.255 3 Q C -0.675 175.341 176.000 0.027 0.000 0.923 3 Q CA 0.009 55.833 55.803 0.034 0.000 0.925 3 Q CB 1.319 30.081 28.738 0.041 0.000 1.195 3 Q HN 0.396 nan 8.270 nan 0.000 0.417 4 M N 2.263 121.880 119.600 0.027 0.000 2.101 4 M HA 0.347 4.831 4.480 0.007 0.000 0.340 4 M C -0.752 175.583 176.300 0.058 0.000 1.057 4 M CA -0.228 55.082 55.300 0.017 0.000 0.984 4 M CB 1.032 33.610 32.600 -0.037 0.000 1.560 4 M HN 0.420 nan 8.290 nan 0.000 0.435 5 T N 3.843 118.439 114.554 0.071 0.000 2.772 5 T HA 0.446 4.800 4.350 0.007 0.000 0.288 5 T C 0.091 174.856 174.700 0.110 0.000 0.994 5 T CA -0.587 61.566 62.100 0.087 0.000 0.951 5 T CB 1.276 70.189 68.868 0.076 0.000 0.933 5 T HN 0.500 nan 8.240 nan 0.000 0.447 6 Q N 1.614 121.489 119.800 0.124 0.000 2.230 6 Q HA 0.667 5.011 4.340 0.007 0.000 0.248 6 Q C -0.508 175.573 176.000 0.134 0.000 0.915 6 Q CA -0.645 55.255 55.803 0.161 0.000 0.900 6 Q CB 1.353 30.203 28.738 0.188 0.000 1.229 6 Q HN 0.513 nan 8.270 nan 0.000 0.439 7 S N 2.292 118.078 115.700 0.143 0.000 2.571 7 S HA 0.518 4.992 4.470 0.007 0.000 0.284 7 S C -2.482 172.177 174.600 0.097 0.000 1.128 7 S CA -1.082 57.180 58.200 0.104 0.000 0.970 7 S CB 1.744 64.996 63.200 0.087 0.000 1.039 7 S HN 0.457 nan 8.310 nan 0.000 0.485 8 P HA 0.372 nan 4.420 nan 0.000 0.279 8 P C 0.194 177.539 177.300 0.076 0.000 1.282 8 P CA -0.477 62.663 63.100 0.067 0.000 0.788 8 P CB 0.733 32.467 31.700 0.056 0.000 1.139 9 S N -1.337 114.403 115.700 0.066 0.000 2.470 9 S HA 0.050 4.524 4.470 0.007 0.000 0.225 9 S C 0.946 175.584 174.600 0.062 0.000 1.006 9 S CA 0.659 58.897 58.200 0.063 0.000 0.934 9 S CB -0.333 62.901 63.200 0.056 0.000 0.778 9 S HN 0.769 nan 8.310 nan 0.000 0.517 10 S N 0.352 116.092 115.700 0.067 0.000 2.565 10 S HA 0.718 5.193 4.470 0.007 0.000 0.269 10 S C -1.440 173.211 174.600 0.085 0.000 1.153 10 S CA -1.149 57.099 58.200 0.081 0.000 0.835 10 S CB 1.573 64.819 63.200 0.075 0.000 1.122 10 S HN 0.284 nan 8.310 nan 0.000 0.462 11 L N -1.329 119.961 121.223 0.111 0.000 2.518 11 L HA 0.948 5.292 4.340 0.007 0.000 0.257 11 L C -0.974 175.992 176.870 0.159 0.000 0.980 11 L CA -0.649 54.258 54.840 0.111 0.000 0.837 11 L CB 1.810 43.919 42.059 0.083 0.000 1.410 11 L HN 0.595 nan 8.230 nan 0.000 0.410 12 S N 0.935 116.731 115.700 0.160 0.000 2.451 12 S HA 0.974 5.449 4.470 0.007 0.000 0.301 12 S C -0.274 174.439 174.600 0.187 0.000 1.116 12 S CA -0.057 58.268 58.200 0.208 0.000 1.093 12 S CB 1.479 64.818 63.200 0.231 0.000 1.017 12 S HN 1.107 nan 8.310 nan 0.000 0.482 13 A N 2.179 125.148 122.820 0.249 0.000 2.569 13 A HA 0.867 5.191 4.320 0.007 0.000 0.290 13 A C -0.562 177.185 177.584 0.271 0.000 1.136 13 A CA -0.733 51.433 52.037 0.215 0.000 0.710 13 A CB 1.393 20.490 19.000 0.162 0.000 1.303 13 A HN 0.603 nan 8.150 nan 0.000 0.413 14 S N -0.466 115.344 115.700 0.183 0.000 2.593 14 S HA 0.531 5.005 4.470 0.007 0.000 0.297 14 S C 0.002 174.723 174.600 0.201 0.000 1.112 14 S CA -0.537 57.769 58.200 0.177 0.000 1.043 14 S CB 1.538 64.783 63.200 0.075 0.000 1.054 14 S HN 0.750 nan 8.310 nan 0.000 0.516 15 V N 2.362 122.412 119.914 0.227 0.000 2.644 15 V HA 0.273 4.398 4.120 0.007 0.000 0.305 15 V C 1.522 177.643 176.094 0.044 0.000 1.053 15 V CA 1.829 64.211 62.300 0.138 0.000 1.186 15 V CB -0.133 31.770 31.823 0.134 0.000 0.895 15 V HN 1.303 nan 8.190 nan 0.000 0.490 16 G N 3.690 112.486 108.800 -0.008 0.000 2.217 16 G HA2 -0.190 3.775 3.960 0.007 0.000 0.246 16 G HA3 -0.190 3.775 3.960 0.007 0.000 0.246 16 G C -0.034 174.838 174.900 -0.046 0.000 0.990 16 G CA 0.077 45.158 45.100 -0.031 0.000 0.627 16 G HN 0.677 nan 8.290 nan 0.000 0.522 17 D N 0.250 120.627 120.400 -0.038 0.000 2.339 17 D HA 0.454 5.099 4.640 0.007 0.000 0.245 17 D C 0.844 177.089 176.300 -0.093 0.000 1.115 17 D CA -0.233 53.740 54.000 -0.046 0.000 0.917 17 D CB 0.721 41.512 40.800 -0.015 0.000 1.192 17 D HN 0.434 nan 8.370 nan 0.000 0.428 18 R N 0.984 121.432 120.500 -0.088 0.000 2.340 18 R HA 0.403 4.747 4.340 0.007 0.000 0.300 18 R C -1.211 175.020 176.300 -0.116 0.000 1.069 18 R CA -0.402 55.628 56.100 -0.117 0.000 0.984 18 R CB 0.459 30.700 30.300 -0.097 0.000 1.003 18 R HN 0.139 nan 8.270 nan 0.000 0.459 19 V N 3.770 123.586 119.914 -0.163 0.000 2.495 19 V HA 0.395 4.519 4.120 0.007 0.000 0.298 19 V C -0.511 175.473 176.094 -0.183 0.000 1.031 19 V CA -0.606 61.598 62.300 -0.160 0.000 0.871 19 V CB 2.261 33.959 31.823 -0.208 0.000 0.988 19 V HN 0.865 nan 8.190 nan 0.000 0.432 20 T N 6.022 120.492 114.554 -0.139 0.000 2.841 20 T HA 0.681 5.035 4.350 0.007 0.000 0.285 20 T C -0.533 174.101 174.700 -0.111 0.000 0.991 20 T CA -0.183 61.833 62.100 -0.139 0.000 0.966 20 T CB 1.083 69.896 68.868 -0.091 0.000 0.962 20 T HN 0.381 nan 8.240 nan 0.000 0.438 21 I N 3.288 123.764 120.570 -0.156 0.000 2.465 21 I HA 0.478 4.652 4.170 0.007 0.000 0.291 21 I C 0.580 176.723 176.117 0.042 0.000 1.014 21 I CA -0.814 60.452 61.300 -0.057 0.000 1.093 21 I CB 2.184 40.134 38.000 -0.082 0.000 1.267 21 I HN 0.654 nan 8.210 nan 0.000 0.431 22 T N 1.750 116.408 114.554 0.174 0.000 2.940 22 T HA 0.607 4.961 4.350 0.007 0.000 0.288 22 T C -0.766 174.164 174.700 0.382 0.000 1.033 22 T CA -0.771 61.486 62.100 0.262 0.000 1.033 22 T CB 1.912 70.869 68.868 0.147 0.000 1.079 22 T HN 0.691 nan 8.240 nan 0.000 0.496 23 C N 2.471 122.019 119.300 0.413 0.000 2.551 23 C HA 0.800 5.265 4.460 0.007 0.000 0.332 23 C C -0.992 174.161 174.990 0.272 0.000 1.139 23 C CA -0.716 58.481 59.018 0.298 0.000 1.328 23 C CB 0.620 28.462 27.740 0.170 0.000 1.903 23 C HN 1.130 nan 8.230 nan 0.000 0.459 24 K N 4.160 124.667 120.400 0.180 0.000 2.307 24 K HA 0.774 5.099 4.320 0.007 0.000 0.263 24 K C -0.238 176.440 176.600 0.130 0.000 0.973 24 K CA -0.050 56.327 56.287 0.150 0.000 0.846 24 K CB 1.429 33.987 32.500 0.096 0.000 1.100 24 K HN 0.905 nan 8.250 nan 0.000 0.438 25 A N 2.623 125.539 122.820 0.160 0.000 2.327 25 A HA 0.315 4.639 4.320 0.007 0.000 0.283 25 A C 0.900 178.526 177.584 0.069 0.000 1.127 25 A CA 0.040 52.138 52.037 0.101 0.000 0.810 25 A CB 0.501 19.582 19.000 0.135 0.000 1.066 25 A HN 0.942 nan 8.150 nan 0.000 0.492 26 S N 1.299 117.025 115.700 0.044 0.000 2.481 26 S HA 0.011 4.485 4.470 0.007 0.000 0.231 26 S C 0.616 175.233 174.600 0.029 0.000 0.996 26 S CA 0.885 59.106 58.200 0.035 0.000 0.942 26 S CB -0.198 63.020 63.200 0.030 0.000 0.768 26 S HN 0.765 nan 8.310 nan 0.000 0.520 27 Q N 0.072 119.889 119.800 0.028 0.000 2.553 27 Q HA 0.389 4.733 4.340 0.007 0.000 0.293 27 Q C -1.413 174.605 176.000 0.030 0.000 1.038 27 Q CA -0.893 54.923 55.803 0.022 0.000 0.777 27 Q CB 1.148 29.895 28.738 0.014 0.000 1.487 27 Q HN 0.279 nan 8.270 nan 0.000 0.426 28 N N 0.018 118.732 118.700 0.023 0.000 2.412 28 N HA 0.048 4.792 4.740 0.007 0.000 0.254 28 N C 0.170 175.692 175.510 0.020 0.000 1.232 28 N CA 0.102 53.172 53.050 0.032 0.000 0.880 28 N CB 0.644 39.140 38.487 0.015 0.000 1.076 28 N HN 0.352 nan 8.380 nan 0.000 0.458 29 V N -0.447 119.497 119.914 0.050 0.000 3.166 29 V HA 0.498 4.623 4.120 0.007 0.000 0.332 29 V C 1.102 177.173 176.094 -0.039 0.000 1.434 29 V CA 0.126 62.401 62.300 -0.042 0.000 1.121 29 V CB -0.485 31.250 31.823 -0.146 0.000 1.062 29 V HN 0.905 nan 8.190 nan 0.000 0.489 30 G N 3.110 111.935 108.800 0.041 0.000 2.622 30 G HA2 -0.355 3.609 3.960 0.007 0.000 0.307 30 G HA3 -0.355 3.609 3.960 0.007 0.000 0.307 30 G C 0.587 175.561 174.900 0.124 0.000 1.226 30 G CA 1.209 46.333 45.100 0.039 0.000 0.997 30 G HN 1.509 nan 8.290 nan 0.000 0.551 31 I N -1.961 118.632 120.570 0.038 0.000 3.936 31 I HA 0.433 4.607 4.170 0.007 0.000 0.330 31 I C 0.388 176.410 176.117 -0.158 0.000 1.509 31 I CA -0.151 61.195 61.300 0.076 0.000 1.126 31 I CB 0.077 38.156 38.000 0.130 0.000 1.115 31 I HN 0.254 nan 8.210 nan 0.000 0.424 32 N N 1.728 120.182 118.700 -0.410 0.000 3.254 32 N HA 0.299 5.044 4.740 0.007 0.000 0.308 32 N C -0.915 173.834 175.510 -1.268 0.000 1.281 32 N CA -0.111 52.320 53.050 -1.031 0.000 1.212 32 N CB 0.719 38.599 38.487 -1.013 0.000 1.478 32 N HN 0.175 nan 8.380 nan 0.000 0.548 33 V N 0.721 120.180 119.914 -0.758 0.000 2.656 33 V HA 0.768 4.893 4.120 0.007 0.000 0.307 33 V C -0.309 175.659 176.094 -0.211 0.000 1.051 33 V CA -0.933 60.986 62.300 -0.636 0.000 0.893 33 V CB 1.755 32.945 31.823 -1.056 0.000 0.999 33 V HN 0.287 nan 8.190 nan 0.000 0.426 34 A N 3.363 126.071 122.820 -0.188 0.000 2.380 34 A HA 0.926 5.250 4.320 0.007 0.000 0.315 34 A C -1.814 175.565 177.584 -0.342 0.000 1.101 34 A CA -0.554 51.387 52.037 -0.159 0.000 0.771 34 A CB 1.213 20.109 19.000 -0.173 0.000 1.287 34 A HN 0.791 nan 8.150 nan 0.000 0.436 35 W N -0.065 121.089 121.300 -0.243 0.000 2.736 35 W HA 0.684 5.347 4.660 0.006 0.000 0.335 35 W C -1.121 175.203 176.519 -0.326 0.000 1.059 35 W CA 0.038 57.327 57.345 -0.093 0.000 1.226 35 W CB 1.583 31.063 29.460 0.033 0.000 1.416 35 W HN 0.626 nan 8.180 nan 0.000 0.505 36 Y N 0.676 121.250 120.300 0.457 0.000 2.536 36 Y HA 0.394 4.947 4.550 0.005 0.000 0.347 36 Y C -0.133 175.943 175.900 0.293 0.000 1.000 36 Y CA -1.410 56.873 58.100 0.305 0.000 1.051 36 Y CB 2.097 40.716 38.460 0.265 0.000 1.259 36 Y HN 0.282 nan 8.280 nan 0.000 0.468 37 Q N 2.222 122.165 119.800 0.238 0.000 2.312 37 Q HA 0.421 4.766 4.340 0.007 0.000 0.263 37 Q C -1.537 174.470 176.000 0.012 0.000 0.995 37 Q CA -0.821 54.912 55.803 -0.117 0.000 0.853 37 Q CB 1.969 30.596 28.738 -0.185 0.000 1.300 37 Q HN 0.800 nan 8.270 nan 0.000 0.448 38 Q N 3.017 122.797 119.800 -0.033 0.000 2.323 38 Q HA 0.411 4.755 4.340 0.007 0.000 0.271 38 Q C -1.590 174.412 176.000 0.003 0.000 1.048 38 Q CA -0.590 55.245 55.803 0.054 0.000 0.792 38 Q CB 1.785 30.647 28.738 0.207 0.000 1.280 38 Q HN 0.514 nan 8.270 nan 0.000 0.441 39 K N 3.193 123.602 120.400 0.015 0.000 2.166 39 K HA 0.544 4.868 4.320 0.007 0.000 0.245 39 K C -2.546 174.074 176.600 0.034 0.000 0.967 39 K CA -2.084 54.218 56.287 0.025 0.000 0.863 39 K CB 1.351 33.868 32.500 0.027 0.000 1.107 39 K HN 0.424 nan 8.250 nan 0.000 0.436 40 P HA -0.043 nan 4.420 nan 0.000 0.264 40 P C 0.480 177.794 177.300 0.023 0.000 1.193 40 P CA 0.898 64.019 63.100 0.036 0.000 0.763 40 P CB 0.376 32.100 31.700 0.039 0.000 0.810 41 G N 1.111 109.920 108.800 0.015 0.000 2.179 41 G HA2 -0.202 3.762 3.960 0.007 0.000 0.260 41 G HA3 -0.202 3.762 3.960 0.007 0.000 0.260 41 G C 0.092 174.991 174.900 -0.002 0.000 0.977 41 G CA 0.016 45.119 45.100 0.005 0.000 0.641 41 G HN 0.515 nan 8.290 nan 0.000 0.533 42 K N 0.148 120.548 120.400 -0.000 0.000 2.340 42 K HA 0.837 5.161 4.320 0.007 0.000 0.244 42 K C 0.466 177.053 176.600 -0.021 0.000 0.973 42 K CA -0.093 56.190 56.287 -0.005 0.000 0.828 42 K CB 1.747 34.252 32.500 0.007 0.000 1.226 42 K HN 0.661 nan 8.250 nan 0.000 0.437 43 A N 2.376 125.177 122.820 -0.031 0.000 2.366 43 A HA 0.429 4.754 4.320 0.007 0.000 0.249 43 A C -2.155 175.404 177.584 -0.042 0.000 1.084 43 A CA -0.911 51.090 52.037 -0.060 0.000 0.794 43 A CB -0.593 18.372 19.000 -0.058 0.000 1.034 43 A HN 0.348 nan 8.150 nan 0.000 0.491 44 P HA 0.164 nan 4.420 nan 0.000 0.268 44 P C -0.634 176.717 177.300 0.084 0.000 1.208 44 P CA 0.031 63.124 63.100 -0.011 0.000 0.777 44 P CB 0.415 31.997 31.700 -0.197 0.000 0.875 45 K N 2.520 123.026 120.400 0.176 0.000 2.323 45 K HA 0.356 4.681 4.320 0.007 0.000 0.259 45 K C -0.937 175.778 176.600 0.192 0.000 0.947 45 K CA -0.972 55.401 56.287 0.143 0.000 0.819 45 K CB 0.720 33.259 32.500 0.065 0.000 1.109 45 K HN 0.255 nan 8.250 nan 0.000 0.429 46 L N 5.829 127.096 121.223 0.073 0.000 2.462 46 L HA 0.109 4.453 4.340 0.007 0.000 0.272 46 L C 0.109 176.896 176.870 -0.138 0.000 1.166 46 L CA 0.619 55.335 54.840 -0.208 0.000 0.880 46 L CB 0.458 42.255 42.059 -0.436 0.000 1.142 46 L HN 0.862 nan 8.230 nan 0.000 0.473 47 L N 5.142 126.276 121.223 -0.148 0.000 2.433 47 L HA 0.312 4.656 4.340 0.007 0.000 0.200 47 L C -0.074 176.815 176.870 0.032 0.000 1.059 47 L CA 0.049 54.844 54.840 -0.075 0.000 0.835 47 L CB 0.151 42.134 42.059 -0.126 0.000 1.076 47 L HN 0.429 nan 8.230 nan 0.000 0.481 48 I N -0.646 119.953 120.570 0.048 0.000 2.619 48 I HA 0.332 4.506 4.170 0.007 0.000 0.292 48 I C -0.728 175.455 176.117 0.110 0.000 1.100 48 I CA -0.030 61.362 61.300 0.153 0.000 1.043 48 I CB 1.922 40.083 38.000 0.269 0.000 1.239 48 I HN -0.068 nan 8.210 nan 0.000 0.420 49 S N 2.275 118.077 115.700 0.170 0.000 2.600 49 S HA 0.487 4.962 4.470 0.007 0.000 0.300 49 S C 0.282 175.040 174.600 0.265 0.000 1.087 49 S CA -0.514 57.781 58.200 0.158 0.000 0.965 49 S CB 1.769 65.031 63.200 0.104 0.000 1.089 49 S HN 0.662 nan 8.310 nan 0.000 0.496 50 S N 0.832 116.692 115.700 0.268 0.000 3.614 50 S HA -0.246 4.228 4.470 0.007 0.000 0.360 50 S C 1.158 175.925 174.600 0.279 0.000 1.023 50 S CA 1.079 59.424 58.200 0.241 0.000 1.114 50 S CB -1.997 61.324 63.200 0.201 0.000 0.907 50 S HN 1.868 nan 8.310 nan 0.000 0.470 51 A N -1.006 121.938 122.820 0.206 0.000 3.292 51 A HA -0.352 3.973 4.320 0.007 0.000 0.241 51 A C 1.636 179.393 177.584 0.289 0.000 0.569 51 A CA 2.509 54.710 52.037 0.273 0.000 1.149 51 A CB -2.255 16.954 19.000 0.348 0.000 1.321 51 A HN 2.119 nan 8.150 nan 0.000 0.679 52 S N -3.000 112.830 115.700 0.218 0.000 2.893 52 S HA 0.534 5.009 4.470 0.007 0.000 0.258 52 S C -0.136 174.409 174.600 -0.092 0.000 1.034 52 S CA 0.199 58.418 58.200 0.032 0.000 1.167 52 S CB 0.030 63.173 63.200 -0.095 0.000 1.137 52 S HN 0.767 nan 8.310 nan 0.000 0.650 53 Y N 2.772 123.134 120.300 0.103 0.000 2.353 53 Y HA 0.518 5.072 4.550 0.007 0.000 0.340 53 Y C 0.772 176.729 175.900 0.095 0.000 0.972 53 Y CA -0.994 57.157 58.100 0.085 0.000 1.157 53 Y CB 0.796 39.305 38.460 0.081 0.000 1.157 53 Y HN 0.007 nan 8.280 nan 0.000 0.495 54 R N 2.190 122.802 120.500 0.187 0.000 2.538 54 R HA -0.060 4.284 4.340 0.007 0.000 0.282 54 R C -0.500 175.911 176.300 0.184 0.000 1.009 54 R CA -0.106 56.090 56.100 0.161 0.000 1.063 54 R CB 0.266 30.632 30.300 0.110 0.000 0.945 54 R HN 0.629 nan 8.270 nan 0.000 0.414 55 Y N 2.097 122.427 120.300 0.050 0.000 2.457 55 Y HA -0.086 4.466 4.550 0.003 0.000 0.341 55 Y C 0.584 176.500 175.900 0.027 0.000 1.240 55 Y CA 0.086 58.202 58.100 0.027 0.000 1.437 55 Y CB 0.809 39.263 38.460 -0.010 0.000 1.328 55 Y HN 0.598 nan 8.280 nan 0.000 0.588 56 S N 3.701 118.867 115.700 -0.890 0.000 2.784 56 S HA 0.212 4.686 4.470 0.007 0.000 0.322 56 S C 1.128 175.492 174.600 -0.393 0.000 1.234 56 S CA 1.257 59.090 58.200 -0.612 0.000 1.064 56 S CB -1.158 61.620 63.200 -0.703 0.000 0.787 56 S HN 1.659 nan 8.310 nan 0.000 0.506 57 G N 3.043 111.746 108.800 -0.161 0.000 2.199 57 G HA2 -0.246 3.718 3.960 0.007 0.000 0.254 57 G HA3 -0.246 3.718 3.960 0.007 0.000 0.254 57 G C 0.201 175.104 174.900 0.004 0.000 0.982 57 G CA 0.011 45.075 45.100 -0.062 0.000 0.632 57 G HN 1.068 nan 8.290 nan 0.000 0.529 58 V N 2.983 122.908 119.914 0.019 0.000 2.585 58 V HA 0.338 4.462 4.120 0.007 0.000 0.296 58 V C -1.089 175.080 176.094 0.125 0.000 1.035 58 V CA -0.763 61.576 62.300 0.065 0.000 1.084 58 V CB 0.965 32.817 31.823 0.048 0.000 0.953 58 V HN 0.191 nan 8.190 nan 0.000 0.483 59 P HA 0.044 nan 4.420 nan 0.000 0.267 59 P C 0.871 178.293 177.300 0.204 0.000 1.200 59 P CA 0.097 63.320 63.100 0.206 0.000 0.772 59 P CB 0.469 32.325 31.700 0.260 0.000 0.855 60 S N 3.249 119.003 115.700 0.090 0.000 2.469 60 S HA -0.215 4.260 4.470 0.007 0.000 0.238 60 S C 1.527 176.125 174.600 -0.005 0.000 0.998 60 S CA 0.693 58.920 58.200 0.045 0.000 0.957 60 S CB -0.742 62.465 63.200 0.011 0.000 0.764 60 S HN 0.574 nan 8.310 nan 0.000 0.514 61 R N 0.012 120.471 120.500 -0.068 0.000 2.237 61 R HA 0.082 4.426 4.340 0.007 0.000 0.219 61 R C -0.411 175.679 176.300 -0.350 0.000 1.080 61 R CA 0.447 56.406 56.100 -0.236 0.000 0.995 61 R CB -0.623 29.466 30.300 -0.353 0.000 0.875 61 R HN 0.424 nan 8.270 nan 0.000 0.462 62 F N 2.153 122.061 119.950 -0.070 0.000 2.411 62 F HA 0.278 4.811 4.527 0.009 0.000 0.350 62 F C 0.454 176.198 175.800 -0.094 0.000 1.114 62 F CA -0.297 57.646 58.000 -0.096 0.000 1.135 62 F CB 1.592 40.562 39.000 -0.049 0.000 1.120 62 F HN 0.080 nan 8.300 nan 0.000 0.495 63 S N 1.506 117.216 115.700 0.017 0.000 2.564 63 S HA 0.921 5.395 4.470 0.007 0.000 0.274 63 S C -0.686 173.864 174.600 -0.083 0.000 1.124 63 S CA -0.829 57.357 58.200 -0.023 0.000 0.869 63 S CB 1.769 64.936 63.200 -0.055 0.000 1.105 63 S HN 0.904 nan 8.310 nan 0.000 0.472 64 G N 0.426 109.203 108.800 -0.038 0.000 2.481 64 G HA2 0.753 4.718 3.960 0.007 0.000 0.315 64 G HA3 0.753 4.718 3.960 0.007 0.000 0.315 64 G C -0.730 174.200 174.900 0.051 0.000 1.231 64 G CA -0.535 44.561 45.100 -0.006 0.000 0.968 64 G HN 1.584 nan 8.290 nan 0.000 0.482 65 S N -0.872 114.895 115.700 0.112 0.000 2.638 65 S HA 0.955 5.430 4.470 0.007 0.000 0.274 65 S C -0.093 174.601 174.600 0.156 0.000 1.157 65 S CA -0.036 58.219 58.200 0.092 0.000 0.826 65 S CB 1.730 64.936 63.200 0.010 0.000 1.139 65 S HN 2.643 nan 8.310 nan 0.000 0.474 66 G N 0.018 108.845 108.800 0.045 0.000 2.440 66 G HA2 0.454 4.419 3.960 0.007 0.000 0.684 66 G HA3 0.454 4.419 3.960 0.007 0.000 0.684 66 G C -0.589 174.211 174.900 -0.168 0.000 1.309 66 G CA 0.033 45.037 45.100 -0.161 0.000 0.931 66 G HN 2.392 nan 8.290 nan 0.000 0.612 67 S N -0.848 114.575 115.700 -0.461 0.000 2.567 67 S HA 0.981 5.455 4.470 0.007 0.000 0.270 67 S C 0.979 175.375 174.600 -0.340 0.000 1.152 67 S CA 0.772 58.848 58.200 -0.207 0.000 0.835 67 S CB 1.355 64.531 63.200 -0.039 0.000 1.115 67 S HN 3.165 nan 8.310 nan 0.000 0.459 68 G N 1.695 110.464 108.800 -0.051 0.000 3.031 68 G HA2 -0.315 3.650 3.960 0.007 0.000 0.289 68 G HA3 -0.315 3.650 3.960 0.007 0.000 0.289 68 G C 0.893 175.808 174.900 0.025 0.000 1.393 68 G CA 1.297 46.380 45.100 -0.030 0.000 1.010 68 G HN 2.248 nan 8.290 nan 0.000 0.579 69 T N -2.337 112.150 114.554 -0.111 0.000 2.975 69 T HA 0.417 4.772 4.350 0.007 0.000 0.257 69 T C 0.073 174.717 174.700 -0.095 0.000 1.003 69 T CA 1.096 63.201 62.100 0.008 0.000 0.932 69 T CB 0.714 69.588 68.868 0.010 0.000 1.087 69 T HN 0.458 nan 8.240 nan 0.000 0.512 70 D N 0.945 121.057 120.400 -0.480 0.000 2.492 70 D HA 0.538 5.183 4.640 0.007 0.000 0.248 70 D C -1.449 174.460 176.300 -0.652 0.000 1.101 70 D CA -0.297 53.503 54.000 -0.334 0.000 0.840 70 D CB 1.546 42.232 40.800 -0.190 0.000 1.209 70 D HN 0.225 nan 8.370 nan 0.000 0.524 71 F N 0.256 120.281 119.950 0.125 0.000 2.563 71 F HA 0.458 4.990 4.527 0.008 0.000 0.316 71 F C 0.459 176.452 175.800 0.321 0.000 1.076 71 F CA -0.557 57.579 58.000 0.227 0.000 0.921 71 F CB 2.423 41.572 39.000 0.248 0.000 1.209 71 F HN -0.095 nan 8.300 nan 0.000 0.462 72 T N 3.247 118.053 114.554 0.421 0.000 2.921 72 T HA 0.502 4.856 4.350 0.007 0.000 0.297 72 T C -1.604 172.997 174.700 -0.165 0.000 1.013 72 T CA -0.471 61.714 62.100 0.142 0.000 0.990 72 T CB 1.758 70.642 68.868 0.026 0.000 1.023 72 T HN 0.427 nan 8.240 nan 0.000 0.447 73 L N 3.174 123.999 121.223 -0.664 0.000 2.307 73 L HA 0.746 5.091 4.340 0.007 0.000 0.284 73 L C -0.445 176.132 176.870 -0.490 0.000 1.023 73 L CA 0.263 54.546 54.840 -0.929 0.000 0.810 73 L CB 1.412 42.455 42.059 -1.694 0.000 1.231 73 L HN 0.658 nan 8.230 nan 0.000 0.423 74 T N 6.230 120.578 114.554 -0.344 0.000 2.841 74 T HA 0.604 4.958 4.350 0.007 0.000 0.283 74 T C -0.349 174.177 174.700 -0.291 0.000 1.000 74 T CA -0.176 61.764 62.100 -0.268 0.000 0.977 74 T CB 1.080 69.835 68.868 -0.189 0.000 0.979 74 T HN 0.423 nan 8.240 nan 0.000 0.446 75 I N 2.805 123.167 120.570 -0.348 0.000 2.354 75 I HA 0.206 4.380 4.170 0.007 0.000 0.286 75 I C 1.533 177.443 176.117 -0.346 0.000 1.007 75 I CA -0.580 60.433 61.300 -0.478 0.000 1.167 75 I CB 1.757 39.404 38.000 -0.587 0.000 1.320 75 I HN 0.773 nan 8.210 nan 0.000 0.458 76 S N 2.882 118.398 115.700 -0.307 0.000 2.402 76 S HA -0.046 4.429 4.470 0.007 0.000 0.229 76 S C 0.909 175.400 174.600 -0.181 0.000 1.021 76 S CA 0.395 58.472 58.200 -0.204 0.000 0.974 76 S CB 0.102 63.203 63.200 -0.164 0.000 0.800 76 S HN 0.573 nan 8.310 nan 0.000 0.484 77 S N 0.503 116.074 115.700 -0.215 0.000 2.609 77 S HA 0.481 4.955 4.470 0.007 0.000 0.250 77 S C -1.009 173.468 174.600 -0.205 0.000 1.112 77 S CA -0.807 57.292 58.200 -0.168 0.000 1.102 77 S CB 0.521 63.648 63.200 -0.121 0.000 1.124 77 S HN 0.397 nan 8.310 nan 0.000 0.460 78 L N 4.888 125.985 121.223 -0.209 0.000 2.499 78 L HA 0.375 4.719 4.340 0.007 0.000 0.273 78 L C 0.098 176.858 176.870 -0.184 0.000 1.195 78 L CA 1.107 55.786 54.840 -0.268 0.000 0.882 78 L CB 0.547 42.423 42.059 -0.304 0.000 1.133 78 L HN 0.619 nan 8.230 nan 0.000 0.483 79 Q N 5.755 125.445 119.800 -0.183 0.000 2.241 79 Q HA 0.394 4.738 4.340 0.007 0.000 0.262 79 Q C -1.823 174.175 176.000 -0.004 0.000 1.014 79 Q CA -1.988 53.780 55.803 -0.058 0.000 0.885 79 Q CB 0.767 29.489 28.738 -0.026 0.000 1.311 79 Q HN 0.363 nan 8.270 nan 0.000 0.461 80 P HA -0.210 nan 4.420 nan 0.000 0.216 80 P C 0.876 178.342 177.300 0.276 0.000 1.150 80 P CA 1.502 64.777 63.100 0.292 0.000 0.843 80 P CB 0.289 32.094 31.700 0.176 0.000 0.787 81 E N -0.861 119.431 120.200 0.153 0.000 2.478 81 E HA -0.126 4.229 4.350 0.007 0.000 0.198 81 E C 0.404 177.095 176.600 0.152 0.000 1.046 81 E CA 0.891 57.380 56.400 0.148 0.000 0.870 81 E CB -0.711 29.061 29.700 0.120 0.000 0.818 81 E HN 0.283 nan 8.360 nan 0.000 0.527 82 D N 0.399 120.844 120.400 0.074 0.000 2.350 82 D HA 0.064 4.708 4.640 0.007 0.000 0.213 82 D C -0.305 176.014 176.300 0.032 0.000 1.031 82 D CA 0.037 54.092 54.000 0.092 0.000 0.861 82 D CB -0.231 40.536 40.800 -0.055 0.000 0.926 82 D HN 0.103 nan 8.370 nan 0.000 0.520 83 F N 1.434 121.490 119.950 0.176 0.000 2.502 83 F HA 0.418 4.949 4.527 0.007 0.000 0.371 83 F C 0.957 176.827 175.800 0.117 0.000 1.083 83 F CA -0.190 57.903 58.000 0.155 0.000 1.174 83 F CB 0.455 39.512 39.000 0.094 0.000 1.096 83 F HN -0.151 nan 8.300 nan 0.000 0.545 84 A N 1.785 124.752 122.820 0.246 0.000 2.456 84 A HA 0.661 4.986 4.320 0.007 0.000 0.294 84 A C -0.952 176.606 177.584 -0.043 0.000 1.057 84 A CA -0.946 51.106 52.037 0.024 0.000 0.623 84 A CB 0.487 19.382 19.000 -0.175 0.000 1.338 84 A HN 0.367 nan 8.150 nan 0.000 0.464 85 T N 0.877 115.331 114.554 -0.167 0.000 2.867 85 T HA 0.642 4.996 4.350 0.007 0.000 0.282 85 T C -1.328 173.113 174.700 -0.431 0.000 1.000 85 T CA 0.358 62.342 62.100 -0.194 0.000 1.042 85 T CB 0.333 69.106 68.868 -0.157 0.000 0.973 85 T HN 0.356 nan 8.240 nan 0.000 0.465 86 Y N 1.394 121.609 120.300 -0.142 0.000 2.393 86 Y HA 0.646 5.201 4.550 0.007 0.000 0.341 86 Y C -0.507 175.334 175.900 -0.098 0.000 0.988 86 Y CA -1.174 56.951 58.100 0.041 0.000 1.078 86 Y CB 1.340 39.896 38.460 0.161 0.000 1.203 86 Y HN 0.551 nan 8.280 nan 0.000 0.453 87 F N 1.683 121.941 119.950 0.514 0.000 2.565 87 F HA 0.593 5.124 4.527 0.007 0.000 0.313 87 F C -0.144 175.839 175.800 0.305 0.000 1.091 87 F CA -1.136 57.096 58.000 0.386 0.000 0.915 87 F CB 1.340 40.530 39.000 0.317 0.000 1.208 87 F HN 0.578 nan 8.300 nan 0.000 0.453 88 C N 1.286 120.628 119.300 0.069 0.000 2.335 88 C HA 0.847 5.311 4.460 0.007 0.000 0.363 88 C C -0.618 174.270 174.990 -0.170 0.000 1.198 88 C CA -0.527 58.159 59.018 -0.553 0.000 2.279 88 C CB 1.475 28.500 27.740 -1.192 0.000 2.334 88 C HN 0.896 nan 8.230 nan 0.000 0.559 89 Q N 1.158 120.747 119.800 -0.350 0.000 2.340 89 Q HA 0.469 4.814 4.340 0.007 0.000 0.276 89 Q C -1.654 174.059 176.000 -0.478 0.000 1.048 89 Q CA -0.085 55.456 55.803 -0.436 0.000 0.832 89 Q CB 2.315 30.761 28.738 -0.487 0.000 1.373 89 Q HN 0.969 nan 8.270 nan 0.000 0.409 90 Q N 1.832 121.336 119.800 -0.494 0.000 2.274 90 Q HA 0.397 4.742 4.340 0.007 0.000 0.260 90 Q C -1.081 174.556 176.000 -0.606 0.000 0.974 90 Q CA -0.339 55.139 55.803 -0.541 0.000 0.876 90 Q CB 0.828 29.301 28.738 -0.442 0.000 1.297 90 Q HN 0.673 nan 8.270 nan 0.000 0.446 91 Y N -0.885 118.933 120.300 -0.803 0.000 2.698 91 Y HA 0.478 5.034 4.550 0.010 0.000 0.261 91 Y C 0.028 175.479 175.900 -0.748 0.000 1.104 91 Y CA -0.831 56.445 58.100 -1.374 0.000 1.145 91 Y CB 0.290 37.876 38.460 -1.457 0.000 1.191 91 Y HN 0.714 nan 8.280 nan 0.000 0.564 92 D N 1.043 121.096 120.400 -0.579 0.000 2.194 92 D HA 0.010 4.654 4.640 0.007 0.000 0.204 92 D C 0.372 176.538 176.300 -0.223 0.000 0.964 92 D CA 1.517 55.300 54.000 -0.361 0.000 0.846 92 D CB 0.568 41.191 40.800 -0.295 0.000 0.962 92 D HN 0.340 nan 8.370 nan 0.000 0.490 93 T N -1.663 112.775 114.554 -0.194 0.000 2.853 93 T HA 0.359 4.713 4.350 0.007 0.000 0.311 93 T C -1.692 172.978 174.700 -0.050 0.000 1.307 93 T CA -0.690 61.336 62.100 -0.122 0.000 1.019 93 T CB 0.334 69.178 68.868 -0.039 0.000 1.264 93 T HN -0.107 nan 8.240 nan 0.000 0.497 94 Y N 3.099 123.493 120.300 0.156 0.000 2.310 94 Y HA 0.497 5.050 4.550 0.006 0.000 0.326 94 Y C -1.280 174.658 175.900 0.064 0.000 1.151 94 Y CA -1.568 56.595 58.100 0.104 0.000 1.195 94 Y CB 0.730 39.192 38.460 0.004 0.000 1.210 94 Y HN 0.461 nan 8.280 nan 0.000 0.483 95 P HA 0.121 nan 4.420 nan 0.000 0.278 95 P C -0.848 176.624 177.300 0.288 0.000 1.238 95 P CA -0.342 62.901 63.100 0.238 0.000 0.794 95 P CB 0.634 32.418 31.700 0.140 0.000 0.955 96 F N 1.138 121.124 119.950 0.060 0.000 2.602 96 F HA 0.184 4.714 4.527 0.006 0.000 0.367 96 F C 1.532 177.282 175.800 -0.083 0.000 1.126 96 F CA 0.024 57.979 58.000 -0.075 0.000 1.321 96 F CB -0.523 38.427 39.000 -0.084 0.000 1.094 96 F HN 0.293 nan 8.300 nan 0.000 0.594 97 T N 0.266 114.800 114.554 -0.034 0.000 2.903 97 T HA 0.761 5.116 4.350 0.007 0.000 0.299 97 T C -1.014 173.543 174.700 -0.238 0.000 1.093 97 T CA -0.840 61.246 62.100 -0.023 0.000 1.002 97 T CB 1.704 70.588 68.868 0.027 0.000 1.127 97 T HN 0.161 nan 8.240 nan 0.000 0.488 98 F N 0.300 120.247 119.950 -0.005 0.000 2.522 98 F HA 0.683 5.213 4.527 0.006 0.000 0.324 98 F C 1.287 177.113 175.800 0.044 0.000 1.077 98 F CA -0.709 57.285 58.000 -0.010 0.000 0.944 98 F CB 1.787 40.741 39.000 -0.076 0.000 1.175 98 F HN 1.028 nan 8.300 nan 0.000 0.468 99 G N 0.901 109.857 108.800 0.260 0.000 2.699 99 G HA2 0.136 4.100 3.960 0.007 0.000 0.246 99 G HA3 0.136 4.100 3.960 0.007 0.000 0.246 99 G C 0.597 175.724 174.900 0.378 0.000 1.219 99 G CA -0.428 44.820 45.100 0.247 0.000 0.866 99 G HN 0.717 nan 8.290 nan 0.000 0.572 100 Q N 0.113 120.074 119.800 0.268 0.000 2.435 100 Q HA 0.228 4.573 4.340 0.007 0.000 0.207 100 Q C 0.838 176.992 176.000 0.256 0.000 0.956 100 Q CA 0.999 56.960 55.803 0.263 0.000 0.917 100 Q CB -0.197 28.634 28.738 0.156 0.000 0.997 100 Q HN 1.853 nan 8.270 nan 0.000 0.497 101 G N 0.151 108.999 108.800 0.080 0.000 2.650 101 G HA2 -0.114 3.851 3.960 0.007 0.000 0.686 101 G HA3 -0.114 3.851 3.960 0.007 0.000 0.686 101 G C -0.967 173.840 174.900 -0.154 0.000 1.205 101 G CA -0.311 44.514 45.100 -0.460 0.000 0.781 101 G HN 0.169 nan 8.290 nan 0.000 0.648 102 T N 1.849 116.321 114.554 -0.136 0.000 2.847 102 T HA 0.502 4.856 4.350 0.007 0.000 0.291 102 T C 0.151 174.890 174.700 0.064 0.000 0.998 102 T CA -0.600 61.520 62.100 0.034 0.000 0.967 102 T CB 1.556 70.499 68.868 0.125 0.000 0.954 102 T HN 0.693 nan 8.240 nan 0.000 0.441 103 K N 3.216 123.658 120.400 0.071 0.000 2.276 103 K HA 0.494 4.818 4.320 0.007 0.000 0.285 103 K C -0.724 175.987 176.600 0.185 0.000 1.062 103 K CA -0.494 55.863 56.287 0.116 0.000 0.918 103 K CB 0.584 33.144 32.500 0.099 0.000 1.055 103 K HN 0.325 nan 8.250 nan 0.000 0.477 104 V N 5.280 125.352 119.914 0.263 0.000 2.333 104 V HA 0.215 4.339 4.120 0.007 0.000 0.274 104 V C -0.260 176.094 176.094 0.434 0.000 1.028 104 V CA -0.501 61.985 62.300 0.309 0.000 0.851 104 V CB 0.946 32.946 31.823 0.294 0.000 1.000 104 V HN 0.837 nan 8.190 nan 0.000 0.456 105 E N 3.338 123.772 120.200 0.390 0.000 2.249 105 E HA 0.573 4.927 4.350 0.007 0.000 0.263 105 E C -0.789 175.930 176.600 0.199 0.000 0.950 105 E CA -1.017 55.567 56.400 0.306 0.000 0.827 105 E CB 3.142 33.006 29.700 0.273 0.000 1.220 105 E HN 0.571 nan 8.360 nan 0.000 0.411 106 I N 1.438 121.869 120.570 -0.231 0.000 2.365 106 I HA 0.149 4.324 4.170 0.007 0.000 0.291 106 I C -0.210 175.795 176.117 -0.187 0.000 1.004 106 I CA -0.289 60.716 61.300 -0.491 0.000 1.311 106 I CB 0.475 37.825 38.000 -1.084 0.000 1.401 106 I HN 0.275 nan 8.210 nan 0.000 0.491 107 K N 7.528 127.878 120.400 -0.083 0.000 2.270 107 K HA 0.397 4.721 4.320 0.007 0.000 0.276 107 K C -0.559 175.858 176.600 -0.306 0.000 1.023 107 K CA -0.305 55.940 56.287 -0.070 0.000 0.955 107 K CB 0.748 33.280 32.500 0.054 0.000 0.975 107 K HN 0.756 nan 8.250 nan 0.000 0.471 108 R N -0.295 119.875 120.500 -0.551 0.000 2.781 108 R HA 0.289 4.634 4.340 0.007 0.000 0.268 108 R C -0.989 175.140 176.300 -0.285 0.000 1.047 108 R CA -0.996 54.825 56.100 -0.465 0.000 0.925 108 R CB 0.253 30.193 30.300 -0.600 0.000 1.246 108 R HN 0.562 nan 8.270 nan 0.000 0.456 109 T N -0.820 113.654 114.554 -0.134 0.000 2.898 109 T HA 0.279 4.633 4.350 0.007 0.000 0.301 109 T C 0.635 175.416 174.700 0.136 0.000 1.049 109 T CA -0.775 61.334 62.100 0.015 0.000 1.095 109 T CB 0.911 69.786 68.868 0.012 0.000 0.976 109 T HN 0.329 nan 8.240 nan 0.000 0.539 110 V N 1.858 121.897 119.914 0.209 0.000 2.694 110 V HA 0.422 4.547 4.120 0.007 0.000 0.306 110 V C 0.742 176.985 176.094 0.248 0.000 1.054 110 V CA 0.313 62.786 62.300 0.290 0.000 1.161 110 V CB -0.039 31.898 31.823 0.190 0.000 0.916 110 V HN 1.257 nan 8.190 nan 0.000 0.490 111 A N 4.649 127.670 122.820 0.334 0.000 2.385 111 A HA 0.810 5.134 4.320 0.007 0.000 0.290 111 A C -0.077 177.664 177.584 0.260 0.000 1.094 111 A CA -0.159 52.025 52.037 0.245 0.000 0.729 111 A CB 1.215 20.337 19.000 0.203 0.000 1.194 111 A HN 1.313 nan 8.150 nan 0.000 0.442 112 A N 4.247 127.172 122.820 0.175 0.000 2.407 112 A HA 0.710 5.034 4.320 0.007 0.000 0.248 112 A C -2.236 175.351 177.584 0.005 0.000 1.082 112 A CA -1.225 50.868 52.037 0.093 0.000 0.785 112 A CB -0.286 18.765 19.000 0.085 0.000 1.020 112 A HN 0.592 nan 8.150 nan 0.000 0.489 113 P HA 0.183 nan 4.420 nan 0.000 0.275 113 P C -0.249 177.015 177.300 -0.060 0.000 1.228 113 P CA -0.145 62.925 63.100 -0.051 0.000 0.786 113 P CB 0.984 32.520 31.700 -0.274 0.000 0.927 114 S N 1.307 117.006 115.700 -0.002 0.000 2.545 114 S HA 0.409 4.883 4.470 0.007 0.000 0.275 114 S C 0.090 174.539 174.600 -0.252 0.000 1.299 114 S CA -0.632 57.480 58.200 -0.148 0.000 1.048 114 S CB 0.405 63.569 63.200 -0.060 0.000 0.938 114 S HN 0.259 nan 8.310 nan 0.000 0.496 115 V N 3.439 123.048 119.914 -0.509 0.000 2.555 115 V HA 0.640 4.765 4.120 0.007 0.000 0.302 115 V C -0.972 174.727 176.094 -0.659 0.000 1.038 115 V CA -0.672 61.395 62.300 -0.388 0.000 0.887 115 V CB 0.819 32.486 31.823 -0.260 0.000 0.991 115 V HN 0.889 nan 8.190 nan 0.000 0.434 116 F N 4.016 123.907 119.950 -0.100 0.000 2.578 116 F HA 0.684 5.215 4.527 0.007 0.000 0.311 116 F C -0.295 175.326 175.800 -0.298 0.000 1.094 116 F CA -0.596 57.265 58.000 -0.230 0.000 0.923 116 F CB 2.015 40.853 39.000 -0.269 0.000 1.230 116 F HN 0.310 nan 8.300 nan 0.000 0.450 117 I N 2.420 122.852 120.570 -0.231 0.000 2.569 117 I HA 0.577 4.752 4.170 0.007 0.000 0.296 117 I C -1.739 174.159 176.117 -0.366 0.000 1.028 117 I CA -0.746 60.491 61.300 -0.106 0.000 1.082 117 I CB 1.599 39.696 38.000 0.160 0.000 1.264 117 I HN 0.481 nan 8.210 nan 0.000 0.429 118 F N 7.342 127.392 119.950 0.166 0.000 2.499 118 F HA 0.511 5.043 4.527 0.007 0.000 0.333 118 F C -2.264 173.470 175.800 -0.110 0.000 1.138 118 F CA -2.090 55.912 58.000 0.003 0.000 0.945 118 F CB 1.269 40.280 39.000 0.019 0.000 1.181 118 F HN 0.247 nan 8.300 nan 0.000 0.435 119 P HA 0.182 nan 4.420 nan 0.000 0.272 119 P C -2.573 174.610 177.300 -0.196 0.000 1.240 119 P CA -1.270 61.524 63.100 -0.511 0.000 0.791 119 P CB -0.072 31.072 31.700 -0.928 0.000 0.978 120 P HA 0.029 nan 4.420 nan 0.000 0.266 120 P C -0.098 177.108 177.300 -0.157 0.000 1.195 120 P CA 0.150 63.099 63.100 -0.251 0.000 0.768 120 P CB 0.043 31.454 31.700 -0.482 0.000 0.838 121 S N 1.152 116.782 115.700 -0.116 0.000 2.585 121 S HA 0.100 4.574 4.470 0.007 0.000 0.273 121 S C 0.767 175.331 174.600 -0.060 0.000 1.339 121 S CA -0.314 57.841 58.200 -0.075 0.000 1.028 121 S CB 0.482 63.641 63.200 -0.069 0.000 0.906 121 S HN 0.296 nan 8.310 nan 0.000 0.528 122 D N 1.599 121.979 120.400 -0.033 0.000 2.149 122 D HA -0.092 4.553 4.640 0.007 0.000 0.198 122 D C 1.770 178.057 176.300 -0.022 0.000 0.990 122 D CA 1.692 55.682 54.000 -0.016 0.000 0.839 122 D CB -0.370 40.427 40.800 -0.004 0.000 0.948 122 D HN 0.792 nan 8.370 nan 0.000 0.460 123 E N 0.409 120.591 120.200 -0.030 0.000 2.070 123 E HA -0.233 4.121 4.350 0.007 0.000 0.197 123 E C 2.016 178.594 176.600 -0.038 0.000 1.004 123 E CA 1.243 57.624 56.400 -0.031 0.000 0.805 123 E CB -0.158 29.521 29.700 -0.035 0.000 0.744 123 E HN 0.352 nan 8.360 nan 0.000 0.451 124 Q N 0.268 120.036 119.800 -0.054 0.000 2.079 124 Q HA -0.132 4.212 4.340 0.007 0.000 0.200 124 Q C 2.165 178.130 176.000 -0.059 0.000 0.974 124 Q CA 0.922 56.686 55.803 -0.064 0.000 0.840 124 Q CB -0.036 28.647 28.738 -0.091 0.000 0.898 124 Q HN 0.303 nan 8.270 nan 0.000 0.430 125 L N 0.658 121.847 121.223 -0.057 0.000 2.079 125 L HA -0.227 4.117 4.340 0.007 0.000 0.210 125 L C 2.469 179.334 176.870 -0.008 0.000 1.081 125 L CA 1.375 56.197 54.840 -0.031 0.000 0.752 125 L CB -0.418 41.639 42.059 -0.002 0.000 0.896 125 L HN 0.189 nan 8.230 nan 0.000 0.433 126 K N -0.009 120.385 120.400 -0.009 0.000 2.127 126 K HA -0.206 4.118 4.320 0.007 0.000 0.208 126 K C 1.973 178.569 176.600 -0.007 0.000 1.047 126 K CA 1.910 58.194 56.287 -0.004 0.000 0.927 126 K CB -0.276 32.220 32.500 -0.008 0.000 0.716 126 K HN 0.428 nan 8.250 nan 0.000 0.450 127 S N -1.307 114.384 115.700 -0.015 0.000 2.605 127 S HA 0.206 4.680 4.470 0.007 0.000 0.217 127 S C 1.174 175.766 174.600 -0.014 0.000 0.958 127 S CA 0.257 58.448 58.200 -0.016 0.000 0.919 127 S CB 0.763 63.949 63.200 -0.023 0.000 0.780 127 S HN 0.463 nan 8.310 nan 0.000 0.507 128 G N 0.759 109.553 108.800 -0.010 0.000 2.194 128 G HA2 -0.203 3.762 3.960 0.007 0.000 0.236 128 G HA3 -0.203 3.762 3.960 0.007 0.000 0.236 128 G C 0.207 175.102 174.900 -0.008 0.000 0.987 128 G CA 0.194 45.292 45.100 -0.003 0.000 0.635 128 G HN 1.338 nan 8.290 nan 0.000 0.520 129 T N -2.225 112.311 114.554 -0.030 0.000 2.916 129 T HA 0.912 5.266 4.350 0.007 0.000 0.292 129 T C -0.462 174.174 174.700 -0.105 0.000 1.064 129 T CA 0.251 62.321 62.100 -0.050 0.000 1.011 129 T CB 2.436 71.273 68.868 -0.051 0.000 1.152 129 T HN 1.858 nan 8.240 nan 0.000 0.510 130 A N 1.321 124.049 122.820 -0.154 0.000 2.353 130 A HA 0.730 5.054 4.320 0.007 0.000 0.299 130 A C -0.366 177.051 177.584 -0.278 0.000 1.089 130 A CA -0.792 51.052 52.037 -0.321 0.000 0.736 130 A CB 1.374 20.030 19.000 -0.574 0.000 1.195 130 A HN 0.804 nan 8.150 nan 0.000 0.447 131 S N 0.946 116.491 115.700 -0.259 0.000 2.478 131 S HA 0.615 5.089 4.470 0.007 0.000 0.312 131 S C -0.409 174.082 174.600 -0.182 0.000 1.094 131 S CA -0.522 57.563 58.200 -0.192 0.000 1.081 131 S CB 1.535 64.664 63.200 -0.117 0.000 1.007 131 S HN 0.654 nan 8.310 nan 0.000 0.475 132 V N 3.492 123.305 119.914 -0.169 0.000 2.417 132 V HA 0.532 4.656 4.120 0.007 0.000 0.291 132 V C -0.369 175.821 176.094 0.160 0.000 1.024 132 V CA -0.692 61.607 62.300 -0.001 0.000 0.861 132 V CB 1.549 33.362 31.823 -0.016 0.000 0.985 132 V HN 0.666 nan 8.190 nan 0.000 0.436 133 V N 3.748 123.888 119.914 0.377 0.000 2.495 133 V HA 0.404 4.528 4.120 0.007 0.000 0.298 133 V C -0.193 176.275 176.094 0.623 0.000 1.031 133 V CA -0.481 62.101 62.300 0.470 0.000 0.871 133 V CB 1.774 33.794 31.823 0.328 0.000 0.988 133 V HN 1.026 nan 8.190 nan 0.000 0.432 134 c N 7.092 126.035 118.600 0.572 0.000 2.322 134 c HA 0.797 5.372 4.570 0.007 0.000 0.324 134 c C -0.508 173.749 174.090 0.279 0.000 1.284 134 c CA -0.586 55.923 56.329 0.299 0.000 1.606 134 c CB 0.363 42.849 42.510 -0.041 0.000 2.251 134 c HN 0.835 nan 8.230 nan 0.000 0.502 135 L N 6.928 128.330 121.223 0.298 0.000 2.322 135 L HA 0.774 5.118 4.340 0.007 0.000 0.281 135 L C -1.238 175.791 176.870 0.265 0.000 1.014 135 L CA -0.151 54.886 54.840 0.328 0.000 0.815 135 L CB 1.353 43.689 42.059 0.461 0.000 1.247 135 L HN 0.577 nan 8.230 nan 0.000 0.421 136 L N 4.912 126.265 121.223 0.217 0.000 2.305 136 L HA 0.505 4.849 4.340 0.007 0.000 0.284 136 L C -0.404 176.687 176.870 0.368 0.000 1.013 136 L CA -0.130 54.807 54.840 0.163 0.000 0.819 136 L CB 1.223 43.220 42.059 -0.102 0.000 1.227 136 L HN 0.694 nan 8.230 nan 0.000 0.417 137 N N 2.471 121.387 118.700 0.360 0.000 2.424 137 N HA 0.352 5.096 4.740 0.007 0.000 0.271 137 N C -0.670 175.026 175.510 0.311 0.000 0.985 137 N CA -0.299 52.958 53.050 0.344 0.000 0.921 137 N CB 0.515 39.232 38.487 0.383 0.000 1.149 137 N HN 0.467 nan 8.380 nan 0.000 0.492 138 N N 1.645 120.474 118.700 0.214 0.000 2.641 138 N HA -0.211 4.534 4.740 0.007 0.000 0.267 138 N C -1.587 174.012 175.510 0.148 0.000 1.087 138 N CA 1.159 54.263 53.050 0.090 0.000 0.731 138 N CB -1.343 37.188 38.487 0.074 0.000 0.886 138 N HN 0.497 nan 8.380 nan 0.000 0.547 139 F N -1.436 118.551 119.950 0.063 0.000 2.575 139 F HA 0.859 5.391 4.527 0.008 0.000 0.330 139 F C -0.364 175.579 175.800 0.239 0.000 1.056 139 F CA -1.448 56.564 58.000 0.019 0.000 0.964 139 F CB 1.400 40.227 39.000 -0.289 0.000 1.258 139 F HN 0.064 nan 8.300 nan 0.000 0.484 140 Y N 1.870 122.376 120.300 0.344 0.000 2.436 140 Y HA 0.485 5.039 4.550 0.007 0.000 0.327 140 Y C -2.969 173.227 175.900 0.493 0.000 1.138 140 Y CA -2.140 56.179 58.100 0.365 0.000 1.042 140 Y CB 2.364 40.920 38.460 0.161 0.000 1.302 140 Y HN 0.530 nan 8.280 nan 0.000 0.439 141 P HA 0.220 nan 4.420 nan 0.000 0.289 141 P C 0.071 177.324 177.300 -0.077 0.000 1.299 141 P CA -0.108 62.481 63.100 -0.850 0.000 0.766 141 P CB 1.149 32.484 31.700 -0.607 0.000 1.226 142 R N -0.402 119.926 120.500 -0.286 0.000 2.115 142 R HA -0.096 4.248 4.340 0.007 0.000 0.230 142 R C 0.157 176.496 176.300 0.064 0.000 1.111 142 R CA 1.080 56.975 56.100 -0.342 0.000 0.976 142 R CB -0.373 29.432 30.300 -0.825 0.000 0.870 142 R HN 0.443 nan 8.270 nan 0.000 0.445 143 E N 0.328 120.528 120.200 -0.000 0.000 2.415 143 E HA 0.224 4.579 4.350 0.007 0.000 0.260 143 E C -1.055 175.598 176.600 0.087 0.000 1.016 143 E CA 0.622 57.028 56.400 0.009 0.000 0.924 143 E CB 1.395 31.061 29.700 -0.057 0.000 0.961 143 E HN 0.395 nan 8.360 nan 0.000 0.459 144 A N 3.537 126.383 122.820 0.042 0.000 2.589 144 A HA 0.569 4.894 4.320 0.007 0.000 0.296 144 A C -1.137 176.417 177.584 -0.050 0.000 1.062 144 A CA -0.894 51.136 52.037 -0.012 0.000 0.686 144 A CB 1.373 20.254 19.000 -0.197 0.000 1.282 144 A HN 0.426 nan 8.150 nan 0.000 0.404 145 K N 1.520 121.880 120.400 -0.067 0.000 2.274 145 K HA 0.672 4.996 4.320 0.007 0.000 0.262 145 K C -1.623 174.918 176.600 -0.099 0.000 0.961 145 K CA -0.397 55.852 56.287 -0.063 0.000 0.833 145 K CB 1.547 34.016 32.500 -0.052 0.000 1.102 145 K HN 0.470 nan 8.250 nan 0.000 0.436 146 V N 4.280 124.138 119.914 -0.093 0.000 2.407 146 V HA 0.257 4.381 4.120 0.007 0.000 0.291 146 V C -0.845 175.164 176.094 -0.141 0.000 1.018 146 V CA -0.772 61.434 62.300 -0.157 0.000 0.842 146 V CB 1.260 32.992 31.823 -0.152 0.000 0.996 146 V HN 0.764 nan 8.190 nan 0.000 0.426 147 Q N 3.767 123.450 119.800 -0.196 0.000 2.333 147 Q HA 0.502 4.846 4.340 0.007 0.000 0.267 147 Q C -1.604 174.278 176.000 -0.196 0.000 1.012 147 Q CA -0.278 55.460 55.803 -0.109 0.000 0.824 147 Q CB 1.477 30.176 28.738 -0.065 0.000 1.290 147 Q HN 0.630 nan 8.270 nan 0.000 0.449 148 W N 3.366 124.667 121.300 0.002 0.000 2.376 148 W HA 0.530 5.194 4.660 0.007 0.000 0.322 148 W C -0.161 176.342 176.519 -0.027 0.000 1.160 148 W CA -0.392 56.958 57.345 0.008 0.000 1.218 148 W CB 1.295 30.777 29.460 0.036 0.000 1.205 148 W HN 0.386 nan 8.180 nan 0.000 0.559 149 K N 1.966 122.494 120.400 0.213 0.000 2.422 149 K HA 0.667 4.991 4.320 0.007 0.000 0.251 149 K C -1.468 175.122 176.600 -0.017 0.000 0.933 149 K CA -1.070 55.251 56.287 0.057 0.000 0.798 149 K CB 2.539 35.029 32.500 -0.016 0.000 1.238 149 K HN 0.121 nan 8.250 nan 0.000 0.428 150 V N 2.636 122.458 119.914 -0.152 0.000 2.483 150 V HA 0.127 4.252 4.120 0.007 0.000 0.297 150 V C -0.553 175.341 176.094 -0.333 0.000 1.027 150 V CA -0.754 61.309 62.300 -0.394 0.000 0.855 150 V CB 1.428 32.948 31.823 -0.506 0.000 0.995 150 V HN 0.868 nan 8.190 nan 0.000 0.424 151 D N 4.477 124.683 120.400 -0.324 0.000 2.701 151 D HA -0.212 4.433 4.640 0.007 0.000 0.235 151 D C 0.940 177.163 176.300 -0.128 0.000 1.155 151 D CA 1.278 55.168 54.000 -0.185 0.000 0.649 151 D CB -0.813 39.914 40.800 -0.123 0.000 1.050 151 D HN 0.898 nan 8.370 nan 0.000 0.425 152 N N -3.360 115.266 118.700 -0.123 0.000 2.909 152 N HA -0.227 4.518 4.740 0.007 0.000 0.242 152 N C 0.148 175.616 175.510 -0.069 0.000 0.975 152 N CA 1.367 54.368 53.050 -0.082 0.000 0.921 152 N CB -1.238 37.211 38.487 -0.064 0.000 1.112 152 N HN 0.563 nan 8.380 nan 0.000 0.581 153 A N 1.036 123.805 122.820 -0.085 0.000 2.276 153 A HA 0.628 4.953 4.320 0.007 0.000 0.316 153 A C 0.653 178.209 177.584 -0.046 0.000 1.229 153 A CA -0.461 51.537 52.037 -0.066 0.000 0.851 153 A CB 0.676 19.627 19.000 -0.082 0.000 1.165 153 A HN 0.231 nan 8.150 nan 0.000 0.513 154 L N 2.774 123.984 121.223 -0.023 0.000 2.499 154 L HA 0.075 4.419 4.340 0.007 0.000 0.273 154 L C 0.382 177.262 176.870 0.015 0.000 1.195 154 L CA -0.158 54.685 54.840 0.005 0.000 0.882 154 L CB 0.399 42.460 42.059 0.004 0.000 1.133 154 L HN 0.686 nan 8.230 nan 0.000 0.483 155 Q N 2.059 121.894 119.800 0.058 0.000 2.205 155 Q HA 0.521 4.865 4.340 0.007 0.000 0.249 155 Q C -0.576 175.466 176.000 0.070 0.000 0.948 155 Q CA -0.306 55.533 55.803 0.061 0.000 0.895 155 Q CB 2.108 30.908 28.738 0.103 0.000 1.249 155 Q HN 0.587 nan 8.270 nan 0.000 0.458 156 S N -1.380 114.349 115.700 0.047 0.000 2.566 156 S HA 0.546 5.021 4.470 0.007 0.000 0.273 156 S C 0.161 174.781 174.600 0.032 0.000 1.157 156 S CA 0.462 58.689 58.200 0.046 0.000 0.938 156 S CB 0.889 64.108 63.200 0.031 0.000 1.087 156 S HN 0.881 nan 8.310 nan 0.000 0.474 157 G N 3.826 112.648 108.800 0.037 0.000 2.176 157 G HA2 -0.244 3.721 3.960 0.007 0.000 0.253 157 G HA3 -0.244 3.721 3.960 0.007 0.000 0.253 157 G C 0.115 175.021 174.900 0.010 0.000 0.979 157 G CA 0.558 45.672 45.100 0.024 0.000 0.641 157 G HN 1.273 nan 8.290 nan 0.000 0.530 158 N N 0.068 118.768 118.700 -0.002 0.000 2.291 158 N HA 0.380 5.124 4.740 0.007 0.000 0.244 158 N C 0.226 175.688 175.510 -0.081 0.000 1.216 158 N CA 0.608 53.635 53.050 -0.038 0.000 0.879 158 N CB 0.317 38.774 38.487 -0.050 0.000 1.167 158 N HN 0.916 nan 8.380 nan 0.000 0.515 159 S N -0.813 114.871 115.700 -0.026 0.000 2.599 159 S HA 0.638 5.113 4.470 0.007 0.000 0.287 159 S C -1.024 173.613 174.600 0.062 0.000 1.105 159 S CA -0.766 57.429 58.200 -0.008 0.000 0.899 159 S CB 2.315 65.562 63.200 0.079 0.000 1.100 159 S HN 0.133 nan 8.310 nan 0.000 0.482 160 Q N 0.497 120.346 119.800 0.082 0.000 2.359 160 Q HA 0.484 4.828 4.340 0.007 0.000 0.274 160 Q C -1.331 174.742 176.000 0.121 0.000 1.074 160 Q CA -0.645 55.208 55.803 0.084 0.000 0.810 160 Q CB 2.744 31.513 28.738 0.051 0.000 1.342 160 Q HN 0.745 nan 8.270 nan 0.000 0.427 161 E N 0.735 121.003 120.200 0.112 0.000 2.221 161 E HA 0.601 4.955 4.350 0.007 0.000 0.268 161 E C -1.105 175.555 176.600 0.100 0.000 0.933 161 E CA -0.581 55.892 56.400 0.122 0.000 0.809 161 E CB 2.284 32.052 29.700 0.114 0.000 1.190 161 E HN 0.301 nan 8.360 nan 0.000 0.406 162 S N 1.238 117.004 115.700 0.110 0.000 2.541 162 S HA 0.507 4.981 4.470 0.007 0.000 0.280 162 S C -1.627 173.043 174.600 0.117 0.000 1.112 162 S CA -0.659 57.598 58.200 0.096 0.000 0.925 162 S CB 1.724 64.974 63.200 0.083 0.000 1.067 162 S HN 0.261 nan 8.310 nan 0.000 0.479 163 V N 4.286 124.265 119.914 0.109 0.000 2.735 163 V HA 0.788 4.913 4.120 0.007 0.000 0.310 163 V C 0.172 176.339 176.094 0.122 0.000 1.061 163 V CA -0.266 62.113 62.300 0.132 0.000 0.913 163 V CB 2.097 33.988 31.823 0.113 0.000 1.005 163 V HN 1.114 nan 8.190 nan 0.000 0.428 164 T N 2.873 117.508 114.554 0.135 0.000 2.816 164 T HA 0.493 4.848 4.350 0.007 0.000 0.282 164 T C 0.057 174.848 174.700 0.151 0.000 0.993 164 T CA -0.578 61.586 62.100 0.106 0.000 0.994 164 T CB 0.876 69.783 68.868 0.065 0.000 1.025 164 T HN 0.692 nan 8.240 nan 0.000 0.529 165 E N 0.758 121.015 120.200 0.095 0.000 2.391 165 E HA 0.108 4.462 4.350 0.007 0.000 0.255 165 E C 0.322 176.900 176.600 -0.037 0.000 1.187 165 E CA -0.252 56.203 56.400 0.092 0.000 0.941 165 E CB 0.346 30.078 29.700 0.054 0.000 1.010 165 E HN 0.640 nan 8.360 nan 0.000 0.458 166 Q N 0.957 120.659 119.800 -0.163 0.000 2.286 166 Q HA -0.070 4.275 4.340 0.007 0.000 0.290 166 Q C -0.446 175.400 176.000 -0.257 0.000 1.049 166 Q CA 0.423 55.960 55.803 -0.443 0.000 0.923 166 Q CB 0.299 28.784 28.738 -0.423 0.000 1.183 166 Q HN 0.321 nan 8.270 nan 0.000 0.383 167 D N 0.354 120.591 120.400 -0.270 0.000 2.455 167 D HA -0.054 4.590 4.640 0.007 0.000 0.241 167 D C 0.834 177.047 176.300 -0.145 0.000 1.138 167 D CA 0.349 54.250 54.000 -0.165 0.000 0.877 167 D CB 0.812 41.523 40.800 -0.149 0.000 1.187 167 D HN 0.500 nan 8.370 nan 0.000 0.451 168 S N 2.747 118.389 115.700 -0.096 0.000 2.481 168 S HA -0.084 4.390 4.470 0.007 0.000 0.231 168 S C 1.488 176.042 174.600 -0.075 0.000 0.996 168 S CA 0.538 58.692 58.200 -0.078 0.000 0.942 168 S CB 0.080 63.253 63.200 -0.045 0.000 0.768 168 S HN 0.453 nan 8.310 nan 0.000 0.520 169 K N 1.335 121.690 120.400 -0.076 0.000 2.121 169 K HA 0.037 4.361 4.320 0.007 0.000 0.203 169 K C 1.142 177.692 176.600 -0.084 0.000 1.041 169 K CA 1.309 57.557 56.287 -0.065 0.000 0.969 169 K CB 0.081 32.552 32.500 -0.048 0.000 0.799 169 K HN 0.534 nan 8.250 nan 0.000 0.456 170 D N -1.671 118.668 120.400 -0.102 0.000 2.469 170 D HA 0.091 4.735 4.640 0.007 0.000 0.213 170 D C -0.325 175.870 176.300 -0.175 0.000 1.135 170 D CA -0.025 53.906 54.000 -0.115 0.000 0.834 170 D CB 0.685 41.438 40.800 -0.078 0.000 1.009 170 D HN -0.061 nan 8.370 nan 0.000 0.507 171 S N -0.715 114.855 115.700 -0.217 0.000 3.476 171 S HA -0.186 4.288 4.470 0.007 0.000 0.309 171 S C 0.621 175.012 174.600 -0.347 0.000 1.222 171 S CA 1.110 59.126 58.200 -0.308 0.000 0.922 171 S CB -2.621 60.368 63.200 -0.351 0.000 1.023 171 S HN 0.847 nan 8.310 nan 0.000 0.591 172 T N -1.335 113.047 114.554 -0.287 0.000 2.862 172 T HA 0.722 5.076 4.350 0.007 0.000 0.276 172 T C -0.207 174.170 174.700 -0.539 0.000 0.974 172 T CA -0.597 61.338 62.100 -0.274 0.000 0.966 172 T CB 0.825 69.616 68.868 -0.128 0.000 1.072 172 T HN 0.158 nan 8.240 nan 0.000 0.538 173 Y N -0.559 119.490 120.300 -0.418 0.000 2.487 173 Y HA 0.640 5.194 4.550 0.007 0.000 0.337 173 Y C 0.603 176.110 175.900 -0.655 0.000 1.076 173 Y CA -0.789 56.971 58.100 -0.567 0.000 1.115 173 Y CB 2.346 40.332 38.460 -0.790 0.000 1.235 173 Y HN 0.750 nan 8.280 nan 0.000 0.468 174 S N 2.035 117.682 115.700 -0.088 0.000 2.599 174 S HA 0.767 5.241 4.470 0.007 0.000 0.294 174 S C -1.682 173.089 174.600 0.285 0.000 1.094 174 S CA -0.816 57.478 58.200 0.157 0.000 0.931 174 S CB 1.979 65.261 63.200 0.138 0.000 1.093 174 S HN 0.576 nan 8.310 nan 0.000 0.488 175 L N 2.021 123.486 121.223 0.404 0.000 2.482 175 L HA 0.699 5.043 4.340 0.007 0.000 0.263 175 L C -0.936 176.077 176.870 0.237 0.000 0.957 175 L CA -0.264 54.769 54.840 0.321 0.000 0.836 175 L CB 1.997 44.296 42.059 0.400 0.000 1.324 175 L HN 0.794 nan 8.230 nan 0.000 0.406 176 S N 2.096 117.912 115.700 0.193 0.000 2.501 176 S HA 0.730 5.205 4.470 0.007 0.000 0.301 176 S C -0.632 174.088 174.600 0.201 0.000 1.096 176 S CA -0.592 57.725 58.200 0.195 0.000 1.063 176 S CB 1.807 65.106 63.200 0.164 0.000 1.042 176 S HN 0.632 nan 8.310 nan 0.000 0.494 177 S N 1.688 117.544 115.700 0.260 0.000 2.519 177 S HA 0.670 5.145 4.470 0.007 0.000 0.309 177 S C -0.968 173.922 174.600 0.485 0.000 1.100 177 S CA -0.459 57.953 58.200 0.354 0.000 1.059 177 S CB 0.992 64.418 63.200 0.377 0.000 1.008 177 S HN 0.817 nan 8.310 nan 0.000 0.478 178 T N 5.175 119.916 114.554 0.311 0.000 2.809 178 T HA 0.421 4.776 4.350 0.007 0.000 0.284 178 T C -0.868 173.775 174.700 -0.096 0.000 0.992 178 T CA -0.402 61.783 62.100 0.141 0.000 0.957 178 T CB 1.020 69.932 68.868 0.073 0.000 0.942 178 T HN 0.534 nan 8.240 nan 0.000 0.439 179 L N 4.278 125.224 121.223 -0.462 0.000 2.264 179 L HA 0.565 4.909 4.340 0.007 0.000 0.289 179 L C -0.235 176.424 176.870 -0.352 0.000 1.044 179 L CA 0.277 54.707 54.840 -0.683 0.000 0.807 179 L CB 0.808 42.014 42.059 -1.421 0.000 1.192 179 L HN 0.598 nan 8.230 nan 0.000 0.425 180 T N 6.457 120.882 114.554 -0.215 0.000 2.792 180 T HA 0.666 5.020 4.350 0.007 0.000 0.280 180 T C -0.388 174.260 174.700 -0.087 0.000 0.990 180 T CA -0.438 61.581 62.100 -0.135 0.000 0.960 180 T CB 0.978 69.793 68.868 -0.088 0.000 0.939 180 T HN 0.430 nan 8.240 nan 0.000 0.439 181 L N 1.748 122.935 121.223 -0.061 0.000 2.350 181 L HA 0.615 4.960 4.340 0.007 0.000 0.260 181 L C 0.624 177.503 176.870 0.014 0.000 1.015 181 L CA -1.328 53.520 54.840 0.012 0.000 0.821 181 L CB 2.224 44.346 42.059 0.105 0.000 1.370 181 L HN 0.732 nan 8.230 nan 0.000 0.416 182 S N -0.178 115.549 115.700 0.046 0.000 2.579 182 S HA 0.049 4.523 4.470 0.007 0.000 0.275 182 S C 0.850 175.502 174.600 0.087 0.000 1.345 182 S CA -0.305 57.923 58.200 0.047 0.000 1.031 182 S CB 1.187 64.416 63.200 0.049 0.000 0.892 182 S HN 0.795 nan 8.310 nan 0.000 0.529 183 K N 1.761 122.201 120.400 0.068 0.000 2.063 183 K HA -0.176 4.148 4.320 0.007 0.000 0.208 183 K C 2.236 178.923 176.600 0.145 0.000 1.048 183 K CA 1.445 57.801 56.287 0.116 0.000 0.928 183 K CB -0.938 31.604 32.500 0.069 0.000 0.713 183 K HN 0.822 nan 8.250 nan 0.000 0.442 184 A N 1.785 124.659 122.820 0.090 0.000 1.892 184 A HA -0.227 4.097 4.320 0.007 0.000 0.218 184 A C 1.773 179.404 177.584 0.079 0.000 1.188 184 A CA 2.164 54.241 52.037 0.067 0.000 0.631 184 A CB -0.613 18.414 19.000 0.044 0.000 0.822 184 A HN 0.421 nan 8.150 nan 0.000 0.447 185 D N -1.942 118.530 120.400 0.120 0.000 2.117 185 D HA -0.129 4.516 4.640 0.007 0.000 0.198 185 D C 1.721 178.181 176.300 0.266 0.000 0.982 185 D CA 1.471 55.573 54.000 0.171 0.000 0.828 185 D CB -0.506 40.410 40.800 0.192 0.000 0.967 185 D HN 0.555 nan 8.370 nan 0.000 0.464 186 Y N 2.152 122.547 120.300 0.159 0.000 2.151 186 Y HA -0.216 4.339 4.550 0.008 0.000 0.284 186 Y C 1.797 177.822 175.900 0.208 0.000 1.166 186 Y CA 1.700 59.924 58.100 0.207 0.000 1.163 186 Y CB -0.194 38.294 38.460 0.047 0.000 0.974 186 Y HN 0.010 nan 8.280 nan 0.000 0.511 187 E N -0.342 119.872 120.200 0.024 0.000 2.478 187 E HA -0.120 4.234 4.350 0.007 0.000 0.198 187 E C 1.617 178.128 176.600 -0.148 0.000 1.046 187 E CA 0.484 56.830 56.400 -0.091 0.000 0.870 187 E CB -0.044 29.658 29.700 0.003 0.000 0.818 187 E HN 0.520 nan 8.360 nan 0.000 0.527 188 K N 0.053 120.307 120.400 -0.243 0.000 2.426 188 K HA 0.049 4.373 4.320 0.007 0.000 0.193 188 K C 0.313 176.494 176.600 -0.698 0.000 1.028 188 K CA 0.425 56.421 56.287 -0.485 0.000 1.047 188 K CB 0.346 32.471 32.500 -0.626 0.000 0.821 188 K HN 0.131 nan 8.250 nan 0.000 0.513 189 H N -0.896 118.143 119.070 -0.053 0.000 2.797 189 H HA 0.178 4.738 4.556 0.007 0.000 0.372 189 H C 0.283 175.547 175.328 -0.107 0.000 1.168 189 H CA -0.565 55.414 56.048 -0.115 0.000 1.163 189 H CB 2.211 31.842 29.762 -0.218 0.000 1.778 189 H HN -0.186 nan 8.280 nan 0.000 0.551 190 K N 0.818 121.200 120.400 -0.031 0.000 2.216 190 K HA 0.174 4.499 4.320 0.007 0.000 0.207 190 K C -0.156 176.407 176.600 -0.061 0.000 1.041 190 K CA 0.417 56.690 56.287 -0.024 0.000 0.966 190 K CB 0.603 33.087 32.500 -0.028 0.000 0.955 190 K HN 0.207 nan 8.250 nan 0.000 0.468 191 V N 2.477 122.260 119.914 -0.218 0.000 2.394 191 V HA 0.279 4.403 4.120 0.007 0.000 0.282 191 V C -1.234 174.550 176.094 -0.518 0.000 1.031 191 V CA -0.651 61.498 62.300 -0.252 0.000 0.881 191 V CB 0.834 32.559 31.823 -0.164 0.000 0.982 191 V HN 0.143 nan 8.190 nan 0.000 0.451 192 Y N 2.854 122.894 120.300 -0.434 0.000 2.341 192 Y HA 0.758 5.312 4.550 0.007 0.000 0.338 192 Y C 0.300 176.066 175.900 -0.224 0.000 0.965 192 Y CA -0.490 57.400 58.100 -0.352 0.000 1.108 192 Y CB 2.121 40.220 38.460 -0.602 0.000 1.180 192 Y HN 0.727 nan 8.280 nan 0.000 0.458 193 A N 2.095 124.990 122.820 0.124 0.000 2.455 193 A HA 0.730 5.054 4.320 0.007 0.000 0.300 193 A C -1.072 176.462 177.584 -0.083 0.000 1.040 193 A CA -0.791 51.261 52.037 0.025 0.000 0.697 193 A CB 0.413 19.386 19.000 -0.046 0.000 1.265 193 A HN 0.935 nan 8.150 nan 0.000 0.407 194 c N 0.977 119.380 118.600 -0.328 0.000 2.351 194 c HA 0.849 5.423 4.570 0.007 0.000 0.326 194 c C -0.275 173.591 174.090 -0.373 0.000 1.272 194 c CA -0.656 55.269 56.329 -0.674 0.000 1.650 194 c CB 0.604 42.416 42.510 -1.164 0.000 2.257 194 c HN 0.946 nan 8.230 nan 0.000 0.505 195 E N 2.426 122.434 120.200 -0.320 0.000 2.158 195 E HA 0.611 4.966 4.350 0.007 0.000 0.271 195 E C -1.380 175.096 176.600 -0.205 0.000 0.911 195 E CA -0.394 55.882 56.400 -0.208 0.000 0.767 195 E CB 1.787 31.400 29.700 -0.145 0.000 1.120 195 E HN 0.730 nan 8.360 nan 0.000 0.405 196 V N 4.008 123.814 119.914 -0.179 0.000 2.448 196 V HA 0.329 4.453 4.120 0.007 0.000 0.295 196 V C -0.207 175.816 176.094 -0.118 0.000 1.025 196 V CA -0.596 61.601 62.300 -0.172 0.000 0.859 196 V CB 1.838 33.537 31.823 -0.206 0.000 0.988 196 V HN 0.710 nan 8.190 nan 0.000 0.431 197 T N 4.285 118.782 114.554 -0.095 0.000 2.797 197 T HA 0.658 5.012 4.350 0.007 0.000 0.279 197 T C -0.938 173.755 174.700 -0.012 0.000 0.991 197 T CA -0.359 61.708 62.100 -0.055 0.000 0.979 197 T CB 0.879 69.713 68.868 -0.057 0.000 0.943 197 T HN 0.880 nan 8.240 nan 0.000 0.444 198 H N 0.635 119.639 119.070 -0.109 0.000 3.079 198 H HA 0.279 4.839 4.556 0.007 0.000 0.356 198 H C 0.753 176.051 175.328 -0.050 0.000 1.221 198 H CA -0.560 55.428 56.048 -0.100 0.000 1.185 198 H CB 1.653 31.326 29.762 -0.149 0.000 1.882 198 H HN 0.528 nan 8.280 nan 0.000 0.543 199 Q N 2.252 121.689 119.800 -0.606 0.000 2.197 199 Q HA -0.101 4.244 4.340 0.007 0.000 0.207 199 Q C 1.331 177.274 176.000 -0.095 0.000 0.984 199 Q CA 1.956 57.571 55.803 -0.314 0.000 0.869 199 Q CB -0.248 28.284 28.738 -0.344 0.000 0.906 199 Q HN 0.876 nan 8.270 nan 0.000 0.426 200 G N -0.235 108.620 108.800 0.092 0.000 2.813 200 G HA2 0.110 4.074 3.960 0.007 0.000 0.209 200 G HA3 0.110 4.074 3.960 0.007 0.000 0.209 200 G C 0.271 175.250 174.900 0.132 0.000 1.150 200 G CA -0.213 45.013 45.100 0.209 0.000 0.785 200 G HN 0.153 nan 8.290 nan 0.000 0.535 201 L N 1.497 122.782 121.223 0.103 0.000 2.282 201 L HA 0.226 4.571 4.340 0.007 0.000 0.288 201 L C 1.817 178.694 176.870 0.011 0.000 1.033 201 L CA -0.507 54.357 54.840 0.040 0.000 0.807 201 L CB 1.964 44.037 42.059 0.022 0.000 1.209 201 L HN 0.185 nan 8.230 nan 0.000 0.423 202 S N 0.814 116.515 115.700 0.003 0.000 2.399 202 S HA -0.055 4.420 4.470 0.007 0.000 0.231 202 S C 0.730 175.322 174.600 -0.014 0.000 1.022 202 S CA 0.643 58.840 58.200 -0.006 0.000 0.983 202 S CB -0.124 63.073 63.200 -0.005 0.000 0.803 202 S HN 0.725 nan 8.310 nan 0.000 0.480 203 S N 0.095 115.783 115.700 -0.019 0.000 2.607 203 S HA 0.718 5.193 4.470 0.007 0.000 0.273 203 S C -3.486 171.092 174.600 -0.035 0.000 1.148 203 S CA -1.730 56.453 58.200 -0.027 0.000 0.833 203 S CB 0.901 64.084 63.200 -0.027 0.000 1.130 203 S HN 0.057 nan 8.310 nan 0.000 0.470 204 P HA 0.297 nan 4.420 nan 0.000 0.266 204 P C -1.127 176.133 177.300 -0.067 0.000 1.195 204 P CA -0.356 62.709 63.100 -0.058 0.000 0.768 204 P CB 0.382 32.045 31.700 -0.062 0.000 0.838 205 V N 3.579 123.442 119.914 -0.086 0.000 2.398 205 V HA 0.297 4.422 4.120 0.007 0.000 0.286 205 V C 0.182 176.205 176.094 -0.118 0.000 1.026 205 V CA -0.132 62.110 62.300 -0.098 0.000 0.868 205 V CB 1.663 33.419 31.823 -0.111 0.000 0.982 205 V HN 0.523 nan 8.190 nan 0.000 0.443 206 T N 5.799 120.290 114.554 -0.105 0.000 2.794 206 T HA 0.490 4.845 4.350 0.007 0.000 0.280 206 T C -0.393 174.245 174.700 -0.103 0.000 0.987 206 T CA -0.789 61.244 62.100 -0.111 0.000 0.993 206 T CB 1.038 69.853 68.868 -0.088 0.000 0.939 206 T HN 0.386 nan 8.240 nan 0.000 0.449 207 K N 2.620 122.953 120.400 -0.112 0.000 2.292 207 K HA 0.692 5.016 4.320 0.007 0.000 0.257 207 K C -0.339 176.255 176.600 -0.010 0.000 0.940 207 K CA -0.645 55.601 56.287 -0.069 0.000 0.811 207 K CB 1.987 34.430 32.500 -0.095 0.000 1.120 207 K HN 0.817 nan 8.250 nan 0.000 0.428 208 S N 1.402 117.130 115.700 0.048 0.000 2.651 208 S HA 0.838 5.313 4.470 0.007 0.000 0.279 208 S C -0.787 173.940 174.600 0.212 0.000 1.148 208 S CA -0.908 57.341 58.200 0.081 0.000 0.837 208 S CB 1.279 64.475 63.200 -0.007 0.000 1.138 208 S HN 0.484 nan 8.310 nan 0.000 0.478 209 F N -0.968 119.067 119.950 0.143 0.000 2.643 209 F HA 0.744 5.275 4.527 0.007 0.000 0.314 209 F C -1.279 174.626 175.800 0.175 0.000 1.096 209 F CA -1.125 56.959 58.000 0.139 0.000 0.953 209 F CB 0.943 40.031 39.000 0.145 0.000 1.345 209 F HN 0.457 nan 8.300 nan 0.000 0.468 210 N N 1.793 120.683 118.700 0.317 0.000 2.419 210 N HA 0.260 5.004 4.740 0.007 0.000 0.277 210 N C -0.816 174.925 175.510 0.386 0.000 1.006 210 N CA -0.621 52.561 53.050 0.220 0.000 0.923 210 N CB 1.793 40.365 38.487 0.140 0.000 1.140 210 N HN 0.731 nan 8.380 nan 0.000 0.488 211 R N 1.064 121.765 120.500 0.335 0.000 2.538 211 R HA 0.140 4.485 4.340 0.007 0.000 0.282 211 R C 0.808 177.234 176.300 0.209 0.000 1.009 211 R CA 1.101 57.405 56.100 0.340 0.000 1.063 211 R CB -0.156 30.191 30.300 0.079 0.000 0.945 211 R HN 0.820 nan 8.270 nan 0.000 0.414 212 G N 2.844 111.771 108.800 0.211 0.000 2.147 212 G HA2 -0.328 3.636 3.960 0.007 0.000 0.244 212 G HA3 -0.328 3.636 3.960 0.007 0.000 0.244 212 G C -0.145 174.823 174.900 0.113 0.000 1.005 212 G CA 0.368 45.547 45.100 0.131 0.000 0.713 212 G HN 0.909 nan 8.290 nan 0.000 0.515 213 E N 0.000 120.287 120.200 0.146 0.000 2.725 213 E HA 0.000 4.354 4.350 0.007 0.000 0.291 213 E CA 0.000 56.471 56.400 0.119 0.000 0.976 213 E CB 0.000 29.747 29.700 0.078 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440