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 1m1k_1_S DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.831 174.900 -0.115 0.000 0.946 1 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 2 I N -1.633 118.838 120.570 -0.166 0.000 3.156 2 I HA 0.825 4.995 4.170 0.000 0.000 0.306 2 I C 0.075 176.050 176.117 -0.235 0.000 1.048 2 I CA -0.581 60.577 61.300 -0.237 0.000 1.207 2 I CB 1.592 39.357 38.000 -0.392 0.000 1.456 2 I HN 0.356 nan 8.210 nan 0.000 0.616 3 S N 0.231 115.787 115.700 -0.241 0.000 2.569 3 S HA 0.480 4.950 4.470 0.000 0.000 0.280 3 S C -1.145 173.338 174.600 -0.195 0.000 1.111 3 S CA -0.471 57.621 58.200 -0.178 0.000 0.887 3 S CB 1.165 64.326 63.200 -0.066 0.000 1.095 3 S HN 0.448 nan 8.310 nan 0.000 0.476 4 Y N 2.208 122.483 120.300 -0.042 0.000 2.650 4 Y HA -0.006 4.544 4.550 0.000 0.000 0.331 4 Y C 1.999 177.875 175.900 -0.040 0.000 1.165 4 Y CA 0.134 58.221 58.100 -0.022 0.000 1.473 4 Y CB 0.191 38.648 38.460 -0.006 0.000 1.224 4 Y HN 0.813 nan 8.280 nan 0.000 0.533 5 S N 0.665 116.411 115.700 0.078 0.000 2.561 5 S HA 0.118 4.588 4.470 0.000 0.000 0.225 5 S C 0.314 174.884 174.600 -0.049 0.000 0.977 5 S CA -0.039 58.170 58.200 0.015 0.000 0.926 5 S CB -0.195 63.034 63.200 0.048 0.000 0.769 5 S HN 0.274 nan 8.310 nan 0.000 0.533 6 V N 1.550 121.416 119.914 -0.080 0.000 2.769 6 V HA 0.399 4.519 4.120 0.000 0.000 0.312 6 V C -0.350 175.708 176.094 -0.059 0.000 1.061 6 V CA -1.130 61.081 62.300 -0.149 0.000 0.931 6 V CB 2.006 33.607 31.823 -0.370 0.000 1.010 6 V HN 0.301 nan 8.190 nan 0.000 0.433 7 E N 2.009 122.173 120.200 -0.060 0.000 2.313 7 E HA 0.627 4.977 4.350 0.000 0.000 0.276 7 E C -0.377 176.188 176.600 -0.059 0.000 1.031 7 E CA -0.292 56.081 56.400 -0.046 0.000 0.857 7 E CB 1.553 31.233 29.700 -0.035 0.000 1.040 7 E HN 0.814 nan 8.360 nan 0.000 0.408 8 A N 3.209 125.986 122.820 -0.072 0.000 2.375 8 A HA 0.162 4.482 4.320 0.000 0.000 0.295 8 A C -0.925 176.621 177.584 -0.064 0.000 1.066 8 A CA -0.836 51.153 52.037 -0.080 0.000 0.722 8 A CB 1.172 20.094 19.000 -0.131 0.000 1.206 8 A HN 0.616 nan 8.150 nan 0.000 0.435 9 D N 4.985 125.362 120.400 -0.039 0.000 2.358 9 D HA 0.119 4.759 4.640 0.000 0.000 0.258 9 D C -1.130 175.167 176.300 -0.005 0.000 1.223 9 D CA -1.367 52.623 54.000 -0.016 0.000 0.886 9 D CB 1.299 42.099 40.800 -0.000 0.000 1.120 9 D HN 0.280 nan 8.370 nan 0.000 0.482 10 P HA -0.158 nan 4.420 nan 0.000 0.218 10 P C 0.556 177.920 177.300 0.107 0.000 1.146 10 P CA 0.914 64.031 63.100 0.028 0.000 0.813 10 P CB 0.517 32.227 31.700 0.016 0.000 0.778 11 D N -0.392 120.066 120.400 0.098 0.000 2.234 11 D HA -0.034 4.606 4.640 0.000 0.000 0.205 11 D C 1.322 177.784 176.300 0.270 0.000 0.962 11 D CA 1.581 55.664 54.000 0.138 0.000 0.855 11 D CB -0.105 40.733 40.800 0.063 0.000 0.951 11 D HN 0.348 nan 8.370 nan 0.000 0.500 12 T N -2.537 112.145 114.554 0.214 0.000 3.380 12 T HA 0.298 4.648 4.350 0.000 0.000 0.289 12 T C 0.106 174.797 174.700 -0.014 0.000 1.012 12 T CA -0.481 61.754 62.100 0.225 0.000 0.944 12 T CB 0.594 69.530 68.868 0.115 0.000 1.172 12 T HN -0.281 nan 8.240 nan 0.000 0.502 13 T N 1.644 116.135 114.554 -0.105 0.000 2.993 13 T HA 0.721 5.071 4.350 0.000 0.000 0.312 13 T C -1.426 173.087 174.700 -0.312 0.000 1.115 13 T CA -0.472 61.485 62.100 -0.239 0.000 1.027 13 T CB 1.701 70.496 68.868 -0.121 0.000 1.116 13 T HN 0.534 nan 8.240 nan 0.000 0.464 14 A N 3.508 126.119 122.820 -0.348 0.000 2.343 14 A HA 0.845 5.165 4.320 0.000 0.000 0.316 14 A C -0.486 177.006 177.584 -0.154 0.000 1.104 14 A CA -0.750 51.137 52.037 -0.249 0.000 0.768 14 A CB 1.028 19.849 19.000 -0.299 0.000 1.213 14 A HN 0.727 nan 8.150 nan 0.000 0.456 15 K N 0.334 120.660 120.400 -0.122 0.000 2.258 15 K HA 0.891 5.211 4.320 0.000 0.000 0.236 15 K C -0.578 176.046 176.600 0.040 0.000 1.008 15 K CA -0.571 55.661 56.287 -0.091 0.000 0.869 15 K CB 2.420 34.717 32.500 -0.339 0.000 1.171 15 K HN 1.068 nan 8.250 nan 0.000 0.447 16 A N 1.268 124.190 122.820 0.169 0.000 2.590 16 A HA 0.636 4.956 4.320 0.000 0.000 0.294 16 A C -1.616 176.051 177.584 0.138 0.000 1.046 16 A CA -0.739 51.375 52.037 0.129 0.000 0.684 16 A CB 1.276 20.304 19.000 0.047 0.000 1.279 16 A HN 0.590 nan 8.150 nan 0.000 0.415 17 M N 1.221 120.846 119.600 0.042 0.000 2.569 17 M HA 0.527 5.007 4.480 0.000 0.000 0.279 17 M C -1.632 174.623 176.300 -0.074 0.000 1.253 17 M CA -0.364 54.904 55.300 -0.053 0.000 0.867 17 M CB 2.387 34.916 32.600 -0.119 0.000 1.727 17 M HN 0.623 nan 8.290 nan 0.000 0.467 18 L N 1.826 122.985 121.223 -0.107 0.000 2.342 18 L HA 0.674 5.014 4.340 0.000 0.000 0.271 18 L C -0.575 176.248 176.870 -0.077 0.000 1.008 18 L CA -1.018 53.766 54.840 -0.095 0.000 0.818 18 L CB 1.719 43.699 42.059 -0.132 0.000 1.296 18 L HN 0.546 nan 8.230 nan 0.000 0.427 19 R N 2.002 122.469 120.500 -0.055 0.000 2.513 19 R HA 0.269 4.609 4.340 0.000 0.000 0.301 19 R C -0.576 175.704 176.300 -0.034 0.000 0.968 19 R CA -0.720 55.350 56.100 -0.050 0.000 0.872 19 R CB 1.678 31.950 30.300 -0.047 0.000 1.177 19 R HN 0.659 nan 8.270 nan 0.000 0.444 20 E N 1.589 121.768 120.200 -0.034 0.000 2.199 20 E HA -0.239 4.111 4.350 0.000 0.000 0.208 20 E C -0.381 176.212 176.600 -0.013 0.000 1.310 20 E CA 0.647 57.031 56.400 -0.027 0.000 0.709 20 E CB -0.462 29.222 29.700 -0.027 0.000 1.127 20 E HN 0.179 nan 8.360 nan 0.000 0.354 21 R N 1.078 121.577 120.500 -0.002 0.000 2.389 21 R HA 0.120 4.460 4.340 0.000 0.000 0.295 21 R C 0.474 176.788 176.300 0.022 0.000 1.075 21 R CA 0.070 56.179 56.100 0.015 0.000 1.005 21 R CB 0.476 30.795 30.300 0.030 0.000 0.987 21 R HN 0.338 nan 8.270 nan 0.000 0.452 22 Q N 4.315 124.128 119.800 0.021 0.000 2.678 22 Q HA 0.245 4.585 4.340 0.000 0.000 0.222 22 Q C 0.067 176.086 176.000 0.032 0.000 1.281 22 Q CA 0.108 55.922 55.803 0.017 0.000 0.994 22 Q CB 0.247 28.993 28.738 0.013 0.000 1.452 22 Q HN 0.461 nan 8.270 nan 0.000 0.570 23 M N -2.287 117.339 119.600 0.044 0.000 2.755 23 M HA 0.477 4.957 4.480 0.000 0.000 0.273 23 M C -0.465 175.859 176.300 0.039 0.000 1.278 23 M CA -1.151 54.186 55.300 0.061 0.000 0.819 23 M CB 1.578 34.245 32.600 0.112 0.000 1.694 23 M HN 0.003 nan 8.290 nan 0.000 0.460 24 S N 0.579 116.279 115.700 0.000 0.000 2.515 24 S HA 0.098 4.568 4.470 0.000 0.000 0.285 24 S C 0.272 174.853 174.600 -0.032 0.000 1.265 24 S CA -0.293 57.817 58.200 -0.151 0.000 1.079 24 S CB -0.160 62.689 63.200 -0.585 0.000 0.877 24 S HN 0.628 nan 8.310 nan 0.000 0.493 25 F N 5.598 125.440 119.950 -0.180 0.000 2.325 25 F HA 0.163 4.690 4.527 0.000 0.000 0.299 25 F C 1.751 177.446 175.800 -0.175 0.000 1.090 25 F CA 1.255 59.178 58.000 -0.128 0.000 1.392 25 F CB -0.180 38.743 39.000 -0.128 0.000 1.053 25 F HN 0.634 nan 8.300 nan 0.000 0.521 26 K N -0.820 119.331 120.400 -0.415 0.000 2.155 26 K HA -0.108 4.212 4.320 0.000 0.000 0.203 26 K C 1.873 178.228 176.600 -0.409 0.000 1.052 26 K CA 1.529 57.470 56.287 -0.577 0.000 0.948 26 K CB -0.364 31.696 32.500 -0.733 0.000 0.728 26 K HN 0.464 nan 8.250 nan 0.000 0.448 27 H N -0.525 118.339 119.070 -0.344 0.000 2.395 27 H HA 0.014 4.570 4.556 0.000 0.000 0.299 27 H C 2.180 177.337 175.328 -0.284 0.000 1.070 27 H CA 0.671 56.521 56.048 -0.330 0.000 1.356 27 H CB 0.359 30.051 29.762 -0.117 0.000 1.401 27 H HN 0.066 nan 8.280 nan 0.000 0.524 28 S N 0.830 116.483 115.700 -0.079 0.000 2.348 28 S HA -0.148 4.322 4.470 0.000 0.000 0.221 28 S C 1.888 176.378 174.600 -0.184 0.000 1.033 28 S CA 1.096 59.256 58.200 -0.066 0.000 1.010 28 S CB -0.065 63.249 63.200 0.190 0.000 0.891 28 S HN 0.382 nan 8.310 nan 0.000 0.442 29 K N 1.536 121.744 120.400 -0.321 0.000 2.059 29 K HA -0.184 4.136 4.320 0.000 0.000 0.212 29 K C 2.402 178.855 176.600 -0.245 0.000 1.050 29 K CA 1.508 57.600 56.287 -0.325 0.000 0.927 29 K CB -0.459 31.789 32.500 -0.421 0.000 0.714 29 K HN 0.367 nan 8.250 nan 0.000 0.447 30 A N 1.416 124.078 122.820 -0.263 0.000 1.877 30 A HA -0.147 4.173 4.320 0.000 0.000 0.216 30 A C 2.188 179.672 177.584 -0.167 0.000 1.186 30 A CA 1.321 53.234 52.037 -0.208 0.000 0.620 30 A CB -0.572 18.282 19.000 -0.243 0.000 0.822 30 A HN 0.189 nan 8.150 nan 0.000 0.443 31 I N -0.305 120.119 120.570 -0.243 0.000 2.113 31 I HA -0.295 3.875 4.170 0.000 0.000 0.238 31 I C 3.050 178.990 176.117 -0.294 0.000 1.070 31 I CA 1.112 62.214 61.300 -0.329 0.000 1.332 31 I CB -0.481 37.078 38.000 -0.735 0.000 1.044 31 I HN 0.366 nan 8.210 nan 0.000 0.402 32 A N 0.875 123.531 122.820 -0.273 0.000 1.884 32 A HA -0.322 3.998 4.320 0.000 0.000 0.219 32 A C 2.431 179.967 177.584 -0.081 0.000 1.197 32 A CA 2.363 54.379 52.037 -0.034 0.000 0.637 32 A CB -0.915 18.126 19.000 0.068 0.000 0.827 32 A HN 0.408 nan 8.150 nan 0.000 0.450 33 R N -0.468 119.961 120.500 -0.118 0.000 2.119 33 R HA -0.263 4.077 4.340 0.000 0.000 0.246 33 R C 2.134 178.357 176.300 -0.127 0.000 1.146 33 R CA 2.229 58.256 56.100 -0.123 0.000 0.962 33 R CB -0.280 29.929 30.300 -0.153 0.000 0.863 33 R HN 0.580 nan 8.270 nan 0.000 0.442 34 E N 0.841 120.958 120.200 -0.138 0.000 2.072 34 E HA -0.141 4.209 4.350 0.000 0.000 0.191 34 E C 1.864 178.317 176.600 -0.245 0.000 0.985 34 E CA 1.698 57.989 56.400 -0.181 0.000 0.801 34 E CB -0.201 29.408 29.700 -0.152 0.000 0.750 34 E HN 0.668 nan 8.360 nan 0.000 0.452 35 I N -1.726 118.730 120.570 -0.189 0.000 3.578 35 I HA 0.131 4.301 4.170 0.000 0.000 0.295 35 I C 0.975 177.042 176.117 -0.084 0.000 1.280 35 I CA -0.171 61.034 61.300 -0.158 0.000 1.347 35 I CB -0.236 37.735 38.000 -0.048 0.000 1.051 35 I HN -0.147 nan 8.210 nan 0.000 0.460 36 K N 2.211 122.570 120.400 -0.068 0.000 2.436 36 K HA 0.245 4.565 4.320 0.000 0.000 0.275 36 K C 1.198 177.771 176.600 -0.045 0.000 0.999 36 K CA 1.142 57.405 56.287 -0.040 0.000 0.980 36 K CB 0.366 32.844 32.500 -0.037 0.000 0.919 36 K HN 0.467 nan 8.250 nan 0.000 0.484 37 G N 2.721 111.507 108.800 -0.024 0.000 2.253 37 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 37 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 37 G C -0.005 174.877 174.900 -0.030 0.000 0.998 37 G CA 0.299 45.385 45.100 -0.024 0.000 0.621 37 G HN 0.610 nan 8.290 nan 0.000 0.524 38 K N 0.535 120.910 120.400 -0.041 0.000 2.120 38 K HA 0.488 4.808 4.320 0.000 0.000 0.245 38 K C 0.143 176.734 176.600 -0.015 0.000 1.024 38 K CA 0.065 56.327 56.287 -0.040 0.000 0.906 38 K CB 0.461 32.921 32.500 -0.068 0.000 1.051 38 K HN 0.073 nan 8.250 nan 0.000 0.491 39 T N 0.999 115.550 114.554 -0.006 0.000 2.856 39 T HA 0.157 4.507 4.350 0.000 0.000 0.292 39 T C 1.265 175.976 174.700 0.017 0.000 0.980 39 T CA -0.098 62.005 62.100 0.006 0.000 1.091 39 T CB 1.383 70.258 68.868 0.011 0.000 0.936 39 T HN 0.656 nan 8.240 nan 0.000 0.503 40 A N 3.834 126.665 122.820 0.019 0.000 1.940 40 A HA -0.134 4.186 4.320 0.000 0.000 0.221 40 A C 2.407 180.017 177.584 0.043 0.000 1.190 40 A CA 2.514 54.570 52.037 0.031 0.000 0.647 40 A CB -1.311 17.703 19.000 0.023 0.000 0.821 40 A HN 0.933 nan 8.150 nan 0.000 0.457 41 G N -1.024 107.799 108.800 0.039 0.000 2.408 41 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 41 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 41 G C 1.407 176.339 174.900 0.053 0.000 1.150 41 G CA 0.930 46.057 45.100 0.044 0.000 0.776 41 G HN 0.702 nan 8.290 nan 0.000 0.542 42 E N 0.631 120.858 120.200 0.045 0.000 2.072 42 E HA -0.005 4.345 4.350 0.000 0.000 0.191 42 E C 2.941 179.590 176.600 0.082 0.000 0.985 42 E CA 0.704 57.134 56.400 0.050 0.000 0.801 42 E CB -0.181 29.531 29.700 0.020 0.000 0.750 42 E HN 0.392 nan 8.360 nan 0.000 0.452 43 A N 1.194 124.057 122.820 0.072 0.000 1.883 43 A HA -0.167 4.153 4.320 0.000 0.000 0.217 43 A C 2.551 180.234 177.584 0.164 0.000 1.186 43 A CA 1.392 53.496 52.037 0.111 0.000 0.624 43 A CB -0.806 18.247 19.000 0.088 0.000 0.822 43 A HN 0.118 nan 8.150 nan 0.000 0.444 44 V N 0.743 120.729 119.914 0.119 0.000 2.343 44 V HA -0.259 3.861 4.120 0.000 0.000 0.247 44 V C 2.178 178.335 176.094 0.105 0.000 1.051 44 V CA 2.280 64.644 62.300 0.108 0.000 1.036 44 V CB -0.854 31.015 31.823 0.078 0.000 0.654 44 V HN 0.515 nan 8.190 nan 0.000 0.451 45 D N -1.095 119.367 120.400 0.103 0.000 2.117 45 D HA -0.198 4.442 4.640 0.000 0.000 0.197 45 D C 1.924 178.292 176.300 0.114 0.000 0.987 45 D CA 1.636 55.690 54.000 0.090 0.000 0.829 45 D CB -0.257 40.593 40.800 0.082 0.000 0.961 45 D HN 0.568 nan 8.370 nan 0.000 0.460 46 Y N 1.912 122.226 120.300 0.023 0.000 2.049 46 Y HA -0.203 4.347 4.550 0.000 0.000 0.277 46 Y C 2.332 178.247 175.900 0.024 0.000 1.143 46 Y CA 1.465 59.577 58.100 0.020 0.000 1.115 46 Y CB -0.689 37.778 38.460 0.012 0.000 0.975 46 Y HN -0.123 nan 8.280 nan 0.000 0.487 47 L N 0.266 121.529 121.223 0.067 0.000 2.189 47 L HA -0.256 4.084 4.340 0.000 0.000 0.214 47 L C 2.212 179.039 176.870 -0.072 0.000 1.097 47 L CA 1.852 56.664 54.840 -0.047 0.000 0.764 47 L CB -0.624 41.498 42.059 0.106 0.000 0.900 47 L HN 0.438 nan 8.230 nan 0.000 0.436 48 E N -0.011 120.173 120.200 -0.028 0.000 2.216 48 E HA -0.097 4.253 4.350 0.000 0.000 0.192 48 E C 2.290 178.856 176.600 -0.058 0.000 0.988 48 E CA 0.873 57.259 56.400 -0.023 0.000 0.834 48 E CB -0.046 29.658 29.700 0.006 0.000 0.772 48 E HN 0.498 nan 8.360 nan 0.000 0.479 49 A N 1.097 123.861 122.820 -0.093 0.000 1.968 49 A HA -0.059 4.261 4.320 0.000 0.000 0.217 49 A C 2.430 179.939 177.584 -0.126 0.000 1.169 49 A CA 0.628 52.607 52.037 -0.098 0.000 0.638 49 A CB -0.332 18.615 19.000 -0.088 0.000 0.812 49 A HN 0.072 nan 8.150 nan 0.000 0.446 50 V N 0.448 120.231 119.914 -0.218 0.000 2.244 50 V HA -0.253 3.867 4.120 0.000 0.000 0.244 50 V C 2.403 178.475 176.094 -0.036 0.000 1.042 50 V CA 2.046 64.259 62.300 -0.145 0.000 1.006 50 V CB -0.683 30.963 31.823 -0.295 0.000 0.641 50 V HN 0.588 nan 8.190 nan 0.000 0.446 51 I N 0.216 120.752 120.570 -0.057 0.000 2.236 51 I HA -0.283 3.887 4.170 0.000 0.000 0.249 51 I C 2.536 178.619 176.117 -0.056 0.000 1.102 51 I CA 1.822 63.103 61.300 -0.032 0.000 1.365 51 I CB -0.374 37.614 38.000 -0.018 0.000 1.051 51 I HN 0.365 nan 8.210 nan 0.000 0.420 52 E N 1.096 121.253 120.200 -0.071 0.000 2.208 52 E HA -0.055 4.295 4.350 0.000 0.000 0.193 52 E C 1.467 177.972 176.600 -0.159 0.000 0.988 52 E CA 0.974 57.320 56.400 -0.090 0.000 0.828 52 E CB -0.133 29.525 29.700 -0.069 0.000 0.763 52 E HN 0.455 nan 8.360 nan 0.000 0.478 53 G N 0.409 109.092 108.800 -0.194 0.000 2.132 53 G HA2 -0.214 3.746 3.960 0.000 0.000 0.228 53 G HA3 -0.214 3.746 3.960 0.000 0.000 0.228 53 G C 0.360 175.067 174.900 -0.321 0.000 1.000 53 G CA 0.430 45.241 45.100 -0.482 0.000 0.693 53 G HN 0.349 nan 8.290 nan 0.000 0.515 54 D N -0.762 119.579 120.400 -0.099 0.000 2.389 54 D HA 0.171 4.811 4.640 0.000 0.000 0.206 54 D C 0.937 177.270 176.300 0.055 0.000 1.055 54 D CA 0.686 54.669 54.000 -0.029 0.000 0.856 54 D CB 0.653 41.433 40.800 -0.034 0.000 0.957 54 D HN 0.473 nan 8.370 nan 0.000 0.509 55 Q N 1.160 121.008 119.800 0.080 0.000 2.292 55 Q HA 0.324 4.664 4.340 0.000 0.000 0.270 55 Q C -2.810 173.213 176.000 0.039 0.000 1.024 55 Q CA -1.966 53.859 55.803 0.038 0.000 0.768 55 Q CB 3.200 31.857 28.738 -0.135 0.000 1.250 55 Q HN -0.113 nan 8.270 nan 0.000 0.447 56 P HA 0.224 nan 4.420 nan 0.000 0.290 56 P C -0.899 176.298 177.300 -0.171 0.000 1.275 56 P CA -0.473 62.409 63.100 -0.362 0.000 0.841 56 P CB 1.522 32.983 31.700 -0.398 0.000 1.042 57 V N 5.177 124.954 119.914 -0.229 0.000 2.364 57 V HA 0.208 4.328 4.120 0.000 0.000 0.272 57 V C -2.045 174.075 176.094 0.044 0.000 1.036 57 V CA -1.950 60.365 62.300 0.026 0.000 0.880 57 V CB 0.748 32.642 31.823 0.118 0.000 0.991 57 V HN 0.521 nan 8.190 nan 0.000 0.460 58 P HA 0.087 nan 4.420 nan 0.000 0.263 58 P C -0.619 176.868 177.300 0.312 0.000 1.195 58 P CA 0.432 63.618 63.100 0.143 0.000 0.762 58 P CB 0.070 31.791 31.700 0.035 0.000 0.799 59 F N 3.519 123.497 119.950 0.046 0.000 2.293 59 F HA 0.239 4.766 4.527 0.000 0.000 0.370 59 F C 1.427 177.258 175.800 0.052 0.000 1.090 59 F CA -0.528 57.493 58.000 0.035 0.000 1.133 59 F CB 1.048 40.110 39.000 0.103 0.000 1.360 59 F HN 0.244 nan 8.300 nan 0.000 0.489 60 K N 1.688 122.009 120.400 -0.131 0.000 2.352 60 K HA -0.020 4.300 4.320 0.000 0.000 0.194 60 K C 1.386 177.841 176.600 -0.242 0.000 1.038 60 K CA 0.300 56.282 56.287 -0.508 0.000 1.023 60 K CB 0.511 32.423 32.500 -0.980 0.000 0.840 60 K HN 0.586 nan 8.250 nan 0.000 0.519 61 Q N -0.156 119.494 119.800 -0.250 0.000 2.548 61 Q HA 0.033 4.373 4.340 0.000 0.000 0.230 61 Q C 0.092 175.894 176.000 -0.330 0.000 0.899 61 Q CA 0.100 55.690 55.803 -0.355 0.000 0.936 61 Q CB 0.772 29.150 28.738 -0.601 0.000 1.114 61 Q HN 0.268 nan 8.270 nan 0.000 0.606 62 H N 2.175 121.211 119.070 -0.056 0.000 2.726 62 H HA 0.171 4.727 4.556 0.000 0.000 0.244 62 H C -0.526 174.873 175.328 0.119 0.000 1.669 62 H CA -0.034 55.994 56.048 -0.034 0.000 1.293 62 H CB -0.021 29.636 29.762 -0.176 0.000 1.640 62 H HN 0.428 nan 8.280 nan 0.000 0.553 63 N N -0.481 118.372 118.700 0.255 0.000 2.238 63 N HA -0.060 4.680 4.740 0.000 0.000 0.235 63 N C -0.221 175.418 175.510 0.215 0.000 1.209 63 N CA -0.425 52.813 53.050 0.313 0.000 0.879 63 N CB 0.057 38.760 38.487 0.360 0.000 1.136 63 N HN 0.074 nan 8.380 nan 0.000 0.517 64 S N -0.369 115.434 115.700 0.171 0.000 2.525 64 S HA 0.445 4.915 4.470 0.000 0.000 0.285 64 S C 1.424 176.087 174.600 0.104 0.000 1.283 64 S CA 0.083 58.354 58.200 0.118 0.000 1.072 64 S CB 0.337 63.594 63.200 0.094 0.000 0.867 64 S HN 0.717 nan 8.310 nan 0.000 0.492 65 G N 1.599 110.442 108.800 0.073 0.000 2.168 65 G HA2 -0.251 3.709 3.960 0.000 0.000 0.263 65 G HA3 -0.251 3.709 3.960 0.000 0.000 0.263 65 G C 0.062 174.994 174.900 0.053 0.000 0.977 65 G CA 0.058 45.187 45.100 0.048 0.000 0.659 65 G HN 1.065 nan 8.290 nan 0.000 0.533 66 V N 1.243 121.209 119.914 0.087 0.000 2.488 66 V HA 0.587 4.707 4.120 0.000 0.000 0.277 66 V C 1.469 177.591 176.094 0.046 0.000 1.046 66 V CA 0.043 62.388 62.300 0.075 0.000 0.986 66 V CB 1.170 33.070 31.823 0.129 0.000 0.989 66 V HN 0.679 nan 8.190 nan 0.000 0.475 67 G N 3.187 111.990 108.800 0.005 0.000 2.491 67 G HA2 0.186 4.146 3.960 0.000 0.000 0.242 67 G HA3 0.186 4.146 3.960 0.000 0.000 0.242 67 G C -0.161 174.785 174.900 0.076 0.000 1.266 67 G CA -0.302 44.793 45.100 -0.008 0.000 0.844 67 G HN 0.829 nan 8.290 nan 0.000 0.571 68 H N 0.684 119.703 119.070 -0.084 0.000 2.690 68 H HA 0.227 4.783 4.556 0.000 0.000 0.365 68 H C -0.121 175.158 175.328 -0.081 0.000 1.142 68 H CA -0.204 55.782 56.048 -0.104 0.000 1.417 68 H CB 0.952 30.648 29.762 -0.109 0.000 1.446 68 H HN 0.121 nan 8.280 nan 0.000 0.599 69 K N 1.398 121.801 120.400 0.005 0.000 2.507 69 K HA 0.087 4.407 4.320 0.000 0.000 0.252 69 K C 0.727 177.319 176.600 -0.014 0.000 0.943 69 K CA -0.386 55.893 56.287 -0.013 0.000 0.808 69 K CB 2.005 34.461 32.500 -0.073 0.000 1.142 69 K HN 0.732 nan 8.250 nan 0.000 0.426 70 S N 2.049 117.754 115.700 0.008 0.000 2.400 70 S HA -0.179 4.291 4.470 0.000 0.000 0.232 70 S C 1.304 175.908 174.600 0.006 0.000 1.025 70 S CA 1.073 59.275 58.200 0.004 0.000 0.993 70 S CB -0.082 63.126 63.200 0.013 0.000 0.808 70 S HN 0.559 nan 8.310 nan 0.000 0.478 71 K N 0.749 121.159 120.400 0.017 0.000 2.439 71 K HA 0.167 4.487 4.320 0.000 0.000 0.197 71 K C -0.095 176.520 176.600 0.026 0.000 1.041 71 K CA 0.179 56.483 56.287 0.027 0.000 0.970 71 K CB -0.138 32.389 32.500 0.045 0.000 0.773 71 K HN 0.253 nan 8.250 nan 0.000 0.479 72 V N 2.427 122.349 119.914 0.012 0.000 2.508 72 V HA -0.011 4.109 4.120 0.000 0.000 0.281 72 V C -0.255 175.862 176.094 0.037 0.000 1.041 72 V CA -0.264 62.058 62.300 0.036 0.000 1.016 72 V CB 1.041 32.894 31.823 0.049 0.000 0.984 72 V HN 0.118 nan 8.190 nan 0.000 0.478 73 D N 3.195 123.628 120.400 0.055 0.000 2.217 73 D HA 0.578 5.218 4.640 0.000 0.000 0.243 73 D C 0.869 177.216 176.300 0.078 0.000 1.054 73 D CA 0.799 54.827 54.000 0.046 0.000 0.838 73 D CB 1.476 42.295 40.800 0.031 0.000 1.162 73 D HN 0.751 nan 8.370 nan 0.000 0.472 74 G N 3.148 111.993 108.800 0.075 0.000 2.205 74 G HA2 -0.268 3.692 3.960 0.000 0.000 0.261 74 G HA3 -0.268 3.692 3.960 0.000 0.000 0.261 74 G C 0.014 175.061 174.900 0.245 0.000 0.980 74 G CA 0.385 45.553 45.100 0.113 0.000 0.632 74 G HN 0.499 nan 8.290 nan 0.000 0.533 75 W N -0.248 121.007 121.300 -0.075 0.000 3.098 75 W HA 0.451 5.111 4.660 0.000 0.000 0.367 75 W C 0.005 176.429 176.519 -0.159 0.000 1.163 75 W CA 0.421 57.706 57.345 -0.100 0.000 1.113 75 W CB 0.997 30.411 29.460 -0.077 0.000 1.501 75 W HN 0.099 nan 8.180 nan 0.000 0.598 76 D N 0.381 120.269 120.400 -0.854 0.000 2.680 76 D HA 0.224 4.864 4.640 0.000 0.000 0.295 76 D C 0.341 176.331 176.300 -0.516 0.000 1.097 76 D CA 0.142 53.667 54.000 -0.792 0.000 0.952 76 D CB -0.480 39.492 40.800 -1.379 0.000 1.491 76 D HN 0.282 nan 8.370 nan 0.000 0.486 77 A N -0.023 122.533 122.820 -0.439 0.000 2.388 77 A HA 0.675 4.995 4.320 0.000 0.000 0.257 77 A C 0.523 178.147 177.584 0.066 0.000 1.095 77 A CA 0.404 52.429 52.037 -0.020 0.000 0.791 77 A CB 0.357 19.441 19.000 0.141 0.000 1.029 77 A HN 0.556 nan 8.150 nan 0.000 0.489 78 G N 1.029 109.728 108.800 -0.169 0.000 2.616 78 G HA2 0.568 4.528 3.960 0.000 0.000 0.294 78 G HA3 0.568 4.528 3.960 0.000 0.000 0.294 78 G C -0.994 173.434 174.900 -0.787 0.000 1.489 78 G CA -0.738 44.106 45.100 -0.427 0.000 0.836 78 G HN 0.827 nan 8.290 nan 0.000 0.527 79 R N -1.235 118.540 120.500 -1.208 0.000 3.003 79 R HA 0.534 4.874 4.340 0.000 0.000 0.251 79 R C -1.223 174.483 176.300 -0.989 0.000 1.265 79 R CA -0.914 54.519 56.100 -1.113 0.000 1.026 79 R CB 1.569 31.267 30.300 -1.003 0.000 1.307 79 R HN 0.510 nan 8.270 nan 0.000 0.475 80 Y N 0.162 120.302 120.300 -0.266 0.000 2.726 80 Y HA 0.308 4.858 4.550 0.000 0.000 0.367 80 Y C -2.044 173.761 175.900 -0.158 0.000 1.038 80 Y CA -2.169 55.822 58.100 -0.181 0.000 1.174 80 Y CB 0.579 38.954 38.460 -0.142 0.000 1.265 80 Y HN 0.218 nan 8.280 nan 0.000 0.622 81 P HA -0.041 nan 4.420 nan 0.000 0.252 81 P C 0.653 177.935 177.300 -0.030 0.000 1.635 81 P CA 0.376 63.374 63.100 -0.169 0.000 1.206 81 P CB 0.081 31.625 31.700 -0.260 0.000 1.911 82 E N 2.524 122.733 120.200 0.014 0.000 2.051 82 E HA -0.240 4.110 4.350 0.000 0.000 0.192 82 E C 1.689 178.325 176.600 0.060 0.000 0.991 82 E CA 0.906 57.325 56.400 0.032 0.000 0.799 82 E CB -0.311 29.406 29.700 0.029 0.000 0.748 82 E HN 0.194 nan 8.360 nan 0.000 0.449 83 K N 0.890 121.340 120.400 0.084 0.000 1.987 83 K HA -0.211 4.109 4.320 0.000 0.000 0.216 83 K C 2.334 179.018 176.600 0.139 0.000 1.051 83 K CA 1.731 58.082 56.287 0.107 0.000 0.942 83 K CB -0.498 32.074 32.500 0.120 0.000 0.722 83 K HN 0.217 nan 8.250 nan 0.000 0.444 84 A N 0.599 123.522 122.820 0.171 0.000 1.948 84 A HA -0.200 4.120 4.320 0.000 0.000 0.220 84 A C 2.215 179.942 177.584 0.238 0.000 1.177 84 A CA 2.337 54.508 52.037 0.223 0.000 0.636 84 A CB -0.813 18.302 19.000 0.191 0.000 0.815 84 A HN 0.435 nan 8.150 nan 0.000 0.449 85 S N -0.583 115.181 115.700 0.106 0.000 2.382 85 S HA -0.158 4.312 4.470 0.000 0.000 0.228 85 S C 1.957 176.663 174.600 0.178 0.000 1.027 85 S CA 1.643 59.898 58.200 0.093 0.000 0.991 85 S CB -0.221 62.993 63.200 0.023 0.000 0.823 85 S HN 0.649 nan 8.310 nan 0.000 0.469 86 K N 1.131 121.617 120.400 0.142 0.000 2.057 86 K HA 0.000 4.320 4.320 0.000 0.000 0.207 86 K C 2.384 179.069 176.600 0.142 0.000 1.049 86 K CA 1.166 57.525 56.287 0.120 0.000 0.931 86 K CB -0.293 32.259 32.500 0.086 0.000 0.714 86 K HN 0.331 nan 8.250 nan 0.000 0.440 87 A N 0.706 123.635 122.820 0.181 0.000 1.933 87 A HA -0.130 4.190 4.320 0.000 0.000 0.218 87 A C 1.860 179.507 177.584 0.106 0.000 1.175 87 A CA 1.206 53.324 52.037 0.135 0.000 0.628 87 A CB -0.591 18.498 19.000 0.149 0.000 0.814 87 A HN 0.171 nan 8.150 nan 0.000 0.444 88 F N -0.045 119.934 119.950 0.047 0.000 2.234 88 F HA -0.027 4.500 4.527 0.000 0.000 0.299 88 F C 2.039 177.866 175.800 0.045 0.000 1.087 88 F CA 0.836 58.865 58.000 0.048 0.000 1.340 88 F CB -0.374 38.660 39.000 0.057 0.000 1.031 88 F HN 0.096 nan 8.300 nan 0.000 0.500 89 L N -0.546 120.799 121.223 0.203 0.000 2.201 89 L HA -0.212 4.128 4.340 0.000 0.000 0.212 89 L C 1.792 178.705 176.870 0.071 0.000 1.105 89 L CA 1.140 56.055 54.840 0.125 0.000 0.775 89 L CB -0.525 41.595 42.059 0.103 0.000 0.913 89 L HN 0.043 nan 8.230 nan 0.000 0.440 90 D N -0.338 120.092 120.400 0.051 0.000 2.137 90 D HA -0.138 4.502 4.640 0.000 0.000 0.202 90 D C 1.967 178.261 176.300 -0.008 0.000 0.970 90 D CA 0.695 54.706 54.000 0.018 0.000 0.837 90 D CB -0.006 40.801 40.800 0.010 0.000 0.981 90 D HN 0.061 nan 8.370 nan 0.000 0.475 91 L N 0.413 121.607 121.223 -0.048 0.000 2.017 91 L HA -0.107 4.233 4.340 0.000 0.000 0.208 91 L C 2.029 178.883 176.870 -0.026 0.000 1.073 91 L CA 1.506 56.294 54.840 -0.087 0.000 0.745 91 L CB -0.544 41.374 42.059 -0.234 0.000 0.894 91 L HN 0.027 nan 8.230 nan 0.000 0.432 92 L N -0.643 120.587 121.223 0.013 0.000 2.083 92 L HA -0.218 4.122 4.340 0.000 0.000 0.209 92 L C 2.574 179.462 176.870 0.030 0.000 1.083 92 L CA 1.648 56.509 54.840 0.035 0.000 0.752 92 L CB -0.645 41.457 42.059 0.071 0.000 0.899 92 L HN 0.424 nan 8.230 nan 0.000 0.433 93 E N 0.341 120.559 120.200 0.031 0.000 2.118 93 E HA -0.289 4.061 4.350 0.000 0.000 0.195 93 E C 1.889 178.502 176.600 0.021 0.000 0.992 93 E CA 1.659 58.075 56.400 0.028 0.000 0.804 93 E CB 0.047 29.763 29.700 0.026 0.000 0.741 93 E HN 0.427 nan 8.360 nan 0.000 0.458 94 N N -0.121 118.586 118.700 0.013 0.000 2.109 94 N HA -0.097 4.643 4.740 0.000 0.000 0.188 94 N C 1.658 177.177 175.510 0.016 0.000 1.034 94 N CA 1.715 54.771 53.050 0.010 0.000 0.846 94 N CB -0.241 38.247 38.487 0.002 0.000 1.010 94 N HN 0.207 nan 8.380 nan 0.000 0.425 95 A N 0.113 122.941 122.820 0.013 0.000 1.883 95 A HA -0.097 4.223 4.320 0.000 0.000 0.217 95 A C 2.362 179.951 177.584 0.010 0.000 1.186 95 A CA 1.726 53.767 52.037 0.008 0.000 0.624 95 A CB -1.049 17.952 19.000 0.003 0.000 0.822 95 A HN 0.196 nan 8.150 nan 0.000 0.444 96 V N -0.111 119.814 119.914 0.019 0.000 2.490 96 V HA -0.176 3.944 4.120 0.000 0.000 0.250 96 V C 2.721 178.845 176.094 0.049 0.000 1.061 96 V CA 1.887 64.205 62.300 0.029 0.000 1.064 96 V CB -1.298 30.546 31.823 0.035 0.000 0.670 96 V HN 0.639 nan 8.190 nan 0.000 0.461 97 G N -0.112 108.715 108.800 0.045 0.000 2.403 97 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 97 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 97 G C 1.358 176.309 174.900 0.085 0.000 1.154 97 G CA 0.901 46.035 45.100 0.056 0.000 0.784 97 G HN 0.624 nan 8.290 nan 0.000 0.538 98 N N 0.877 119.620 118.700 0.072 0.000 2.188 98 N HA 0.010 4.750 4.740 0.000 0.000 0.184 98 N C 2.532 178.134 175.510 0.154 0.000 1.018 98 N CA 0.691 53.803 53.050 0.104 0.000 0.858 98 N CB -0.119 38.405 38.487 0.062 0.000 0.989 98 N HN 0.335 nan 8.380 nan 0.000 0.426 99 A N 1.428 124.311 122.820 0.104 0.000 1.902 99 A HA -0.177 4.143 4.320 0.000 0.000 0.217 99 A C 1.703 179.474 177.584 0.311 0.000 1.181 99 A CA 1.515 53.639 52.037 0.145 0.000 0.623 99 A CB -0.265 18.726 19.000 -0.015 0.000 0.818 99 A HN 0.122 nan 8.150 nan 0.000 0.443 100 D N -1.308 119.212 120.400 0.201 0.000 2.097 100 D HA -0.132 4.508 4.640 0.000 0.000 0.197 100 D C 1.641 178.041 176.300 0.166 0.000 0.984 100 D CA 1.568 55.671 54.000 0.172 0.000 0.826 100 D CB -0.535 40.339 40.800 0.125 0.000 0.973 100 D HN 0.660 nan 8.370 nan 0.000 0.460 101 H N 0.424 119.545 119.070 0.085 0.000 2.568 101 H HA 0.032 4.588 4.556 0.000 0.000 0.281 101 H C 1.166 176.532 175.328 0.064 0.000 1.028 101 H CA 1.091 57.175 56.048 0.060 0.000 1.199 101 H CB 0.117 29.910 29.762 0.051 0.000 1.352 101 H HN 0.130 nan 8.280 nan 0.000 0.605 102 Q N -1.543 118.307 119.800 0.082 0.000 2.217 102 Q HA 0.215 4.555 4.340 0.000 0.000 0.217 102 Q C 1.023 176.925 176.000 -0.164 0.000 0.844 102 Q CA 0.277 56.092 55.803 0.020 0.000 0.957 102 Q CB 1.263 30.186 28.738 0.309 0.000 1.127 102 Q HN 0.602 nan 8.270 nan 0.000 0.503 103 G N 0.419 109.162 108.800 -0.095 0.000 2.176 103 G HA2 -0.249 3.711 3.960 0.000 0.000 0.232 103 G HA3 -0.249 3.711 3.960 0.000 0.000 0.232 103 G C -0.067 174.722 174.900 -0.185 0.000 0.986 103 G CA -0.232 44.758 45.100 -0.183 0.000 0.643 103 G HN 0.224 nan 8.290 nan 0.000 0.522 104 F N 0.734 120.682 119.950 -0.004 0.000 2.348 104 F HA 0.592 5.119 4.527 0.000 0.000 0.308 104 F C 0.816 176.621 175.800 0.009 0.000 1.175 104 F CA -0.542 57.459 58.000 0.002 0.000 1.080 104 F CB 0.445 39.448 39.000 0.005 0.000 1.341 104 F HN -0.052 nan 8.300 nan 0.000 0.518 105 D N 0.229 120.776 120.400 0.245 0.000 2.499 105 D HA 0.234 4.874 4.640 0.000 0.000 0.225 105 D C 1.135 177.505 176.300 0.117 0.000 1.124 105 D CA -0.060 54.020 54.000 0.134 0.000 0.938 105 D CB 0.505 41.362 40.800 0.095 0.000 1.014 105 D HN 0.564 nan 8.370 nan 0.000 0.517 106 G N 2.949 111.814 108.800 0.109 0.000 2.764 106 G HA2 -0.380 3.580 3.960 0.000 0.000 0.219 106 G HA3 -0.380 3.580 3.960 0.000 0.000 0.219 106 G C 1.175 176.098 174.900 0.038 0.000 1.259 106 G CA 1.025 46.163 45.100 0.062 0.000 0.793 106 G HN 0.605 nan 8.290 nan 0.000 0.633 107 E N 0.717 120.943 120.200 0.043 0.000 2.208 107 E HA -0.173 4.177 4.350 0.000 0.000 0.202 107 E C 2.617 179.236 176.600 0.031 0.000 1.014 107 E CA 0.953 57.375 56.400 0.036 0.000 0.819 107 E CB -0.276 29.447 29.700 0.039 0.000 0.735 107 E HN 0.469 nan 8.360 nan 0.000 0.469 108 A N 0.515 123.356 122.820 0.036 0.000 2.238 108 A HA 0.084 4.404 4.320 0.000 0.000 0.208 108 A C 1.056 178.654 177.584 0.023 0.000 1.177 108 A CA -0.011 52.045 52.037 0.032 0.000 0.804 108 A CB -0.170 18.854 19.000 0.039 0.000 0.823 108 A HN 0.096 nan 8.150 nan 0.000 0.482 109 M N 0.759 120.365 119.600 0.011 0.000 2.233 109 M HA 0.152 4.632 4.480 0.000 0.000 0.350 109 M C -0.084 176.208 176.300 -0.015 0.000 1.176 109 M CA 0.191 55.481 55.300 -0.016 0.000 1.150 109 M CB 1.021 33.580 32.600 -0.068 0.000 1.530 109 M HN 0.140 nan 8.290 nan 0.000 0.459 110 T N 3.610 118.153 114.554 -0.018 0.000 2.910 110 T HA 0.360 4.710 4.350 0.000 0.000 0.293 110 T C 0.235 174.928 174.700 -0.012 0.000 1.015 110 T CA -0.365 61.729 62.100 -0.010 0.000 1.094 110 T CB 0.333 69.197 68.868 -0.006 0.000 0.968 110 T HN 0.443 nan 8.240 nan 0.000 0.521 111 I N 3.597 124.166 120.570 -0.001 0.000 2.260 111 I HA 0.131 4.301 4.170 0.000 0.000 0.297 111 I C 1.677 177.807 176.117 0.022 0.000 1.143 111 I CA -0.111 61.195 61.300 0.009 0.000 1.271 111 I CB 0.397 38.404 38.000 0.013 0.000 1.461 111 I HN 0.709 nan 8.210 nan 0.000 0.530 112 K N 5.219 125.639 120.400 0.033 0.000 2.057 112 K HA -0.095 4.225 4.320 0.000 0.000 0.206 112 K C 0.602 177.285 176.600 0.139 0.000 1.050 112 K CA 1.286 57.609 56.287 0.060 0.000 0.935 112 K CB 0.287 32.814 32.500 0.044 0.000 0.715 112 K HN 0.565 nan 8.250 nan 0.000 0.439 113 H N -0.683 118.402 119.070 0.025 0.000 2.947 113 H HA 0.327 4.883 4.556 0.000 0.000 0.354 113 H C -2.142 173.231 175.328 0.076 0.000 1.085 113 H CA -0.734 55.344 56.048 0.050 0.000 1.253 113 H CB 1.998 31.798 29.762 0.064 0.000 1.757 113 H HN -0.019 nan 8.280 nan 0.000 0.523 114 V N 4.072 123.712 119.914 -0.458 0.000 2.733 114 V HA 0.823 4.943 4.120 0.000 0.000 0.306 114 V C -1.669 174.199 176.094 -0.376 0.000 1.084 114 V CA 0.166 62.283 62.300 -0.304 0.000 0.905 114 V CB 1.333 33.136 31.823 -0.034 0.000 1.010 114 V HN 0.989 nan 8.190 nan 0.000 0.424 115 A N 5.062 127.759 122.820 -0.204 0.000 2.540 115 A HA 0.964 5.284 4.320 0.000 0.000 0.297 115 A C -0.600 177.048 177.584 0.107 0.000 1.056 115 A CA -0.029 51.978 52.037 -0.051 0.000 0.700 115 A CB 1.643 20.663 19.000 0.032 0.000 1.280 115 A HN 2.131 nan 8.150 nan 0.000 0.398 116 A N 1.395 124.243 122.820 0.047 0.000 2.303 116 A HA 0.834 5.154 4.320 0.000 0.000 0.317 116 A C -0.708 176.901 177.584 0.042 0.000 1.149 116 A CA -0.326 51.825 52.037 0.191 0.000 0.822 116 A CB 0.427 19.582 19.000 0.258 0.000 1.131 116 A HN 1.010 nan 8.150 nan 0.000 0.493 117 H N 0.156 119.391 119.070 0.275 0.000 2.877 117 H HA 0.360 4.916 4.556 0.000 0.000 0.347 117 H C -0.610 174.554 175.328 -0.272 0.000 1.042 117 H CA -0.568 55.522 56.048 0.071 0.000 1.276 117 H CB 1.500 31.261 29.762 -0.002 0.000 1.681 117 H HN 0.678 nan 8.280 nan 0.000 0.521 118 K N 2.919 122.838 120.400 -0.801 0.000 2.315 118 K HA 0.150 4.470 4.320 0.000 0.000 0.291 118 K C 0.053 176.439 176.600 -0.356 0.000 1.074 118 K CA -0.055 55.718 56.287 -0.858 0.000 0.936 118 K CB 0.279 32.027 32.500 -1.253 0.000 1.049 118 K HN 0.451 nan 8.250 nan 0.000 0.471 119 V N 3.125 122.911 119.914 -0.214 0.000 3.506 119 V HA 0.205 4.325 4.120 0.000 0.000 0.263 119 V C 0.941 176.968 176.094 -0.113 0.000 1.203 119 V CA 0.847 63.071 62.300 -0.128 0.000 1.133 119 V CB -0.102 31.669 31.823 -0.088 0.000 0.802 119 V HN 1.033 nan 8.190 nan 0.000 0.459 120 G N -0.373 108.349 108.800 -0.130 0.000 2.323 120 G HA2 0.378 4.338 3.960 0.000 0.000 0.291 120 G HA3 0.378 4.338 3.960 0.000 0.000 0.291 120 G C -1.777 173.066 174.900 -0.094 0.000 1.278 120 G CA -0.654 44.389 45.100 -0.096 0.000 0.860 120 G HN 0.107 nan 8.290 nan 0.000 0.504 121 E N -0.203 119.958 120.200 -0.065 0.000 2.308 121 E HA 0.310 4.660 4.350 0.000 0.000 0.275 121 E C -1.005 175.576 176.600 -0.033 0.000 0.890 121 E CA -0.651 55.716 56.400 -0.055 0.000 0.754 121 E CB 2.765 32.433 29.700 -0.053 0.000 1.207 121 E HN 0.515 nan 8.360 nan 0.000 0.426 122 Q N 3.242 123.028 119.800 -0.023 0.000 2.344 122 Q HA 0.094 4.434 4.340 0.000 0.000 0.253 122 Q C -0.620 175.384 176.000 0.006 0.000 1.050 122 Q CA -0.133 55.667 55.803 -0.006 0.000 0.912 122 Q CB 0.627 29.366 28.738 0.002 0.000 1.258 122 Q HN 0.427 nan 8.270 nan 0.000 0.443 123 Q N 1.899 121.705 119.800 0.011 0.000 2.364 123 Q HA 0.390 4.730 4.340 0.000 0.000 0.267 123 Q C -0.186 175.846 176.000 0.054 0.000 0.999 123 Q CA 0.226 56.045 55.803 0.026 0.000 0.886 123 Q CB 1.185 29.935 28.738 0.020 0.000 1.243 123 Q HN 0.766 nan 8.270 nan 0.000 0.415 124 G N 1.193 110.046 108.800 0.089 0.000 2.642 124 G HA2 0.645 4.605 3.960 0.000 0.000 0.293 124 G HA3 0.645 4.605 3.960 0.000 0.000 0.293 124 G C -1.524 173.474 174.900 0.163 0.000 1.341 124 G CA -0.611 44.574 45.100 0.141 0.000 0.916 124 G HN 0.365 nan 8.290 nan 0.000 0.474 125 R N -0.268 120.311 120.500 0.131 0.000 2.532 125 R HA 0.595 4.935 4.340 0.000 0.000 0.297 125 R C -0.993 175.307 176.300 -0.001 0.000 0.984 125 R CA -0.878 55.274 56.100 0.087 0.000 0.884 125 R CB 1.747 32.070 30.300 0.038 0.000 1.182 125 R HN 0.466 nan 8.270 nan 0.000 0.442 126 K N 4.662 125.043 120.400 -0.032 0.000 2.339 126 K HA 0.541 4.861 4.320 0.000 0.000 0.264 126 K C -2.640 173.862 176.600 -0.163 0.000 0.986 126 K CA -2.293 53.832 56.287 -0.270 0.000 0.866 126 K CB 1.456 33.636 32.500 -0.533 0.000 1.103 126 K HN 0.271 nan 8.250 nan 0.000 0.441 127 P HA 0.195 nan 4.420 nan 0.000 0.271 127 P C -0.636 176.604 177.300 -0.099 0.000 1.216 127 P CA -0.301 62.738 63.100 -0.101 0.000 0.776 127 P CB 0.758 32.401 31.700 -0.095 0.000 0.881 128 R N 1.389 121.856 120.500 -0.055 0.000 3.084 128 R HA 0.799 5.139 4.340 0.000 0.000 0.234 128 R C -0.308 175.976 176.300 -0.028 0.000 1.433 128 R CA -1.142 54.935 56.100 -0.039 0.000 1.053 128 R CB 0.627 30.920 30.300 -0.012 0.000 1.449 128 R HN 0.448 nan 8.270 nan 0.000 0.505 129 A N 0.777 123.588 122.820 -0.016 0.000 2.286 129 A HA 0.515 4.835 4.320 0.000 0.000 0.286 129 A C 0.150 177.730 177.584 -0.007 0.000 1.097 129 A CA -0.205 51.825 52.037 -0.012 0.000 0.821 129 A CB 0.243 19.239 19.000 -0.007 0.000 1.076 129 A HN 0.729 nan 8.150 nan 0.000 0.490 130 M N -0.223 119.373 119.600 -0.007 0.000 2.879 130 M HA -0.162 4.318 4.480 0.000 0.000 0.218 130 M C 0.939 177.235 176.300 -0.005 0.000 0.518 130 M CA 1.177 56.474 55.300 -0.004 0.000 0.751 130 M CB -2.689 29.910 32.600 -0.001 0.000 2.742 130 M HN 2.434 nan 8.290 nan 0.000 0.557 131 G N 0.452 109.247 108.800 -0.009 0.000 2.187 131 G HA2 -0.329 3.631 3.960 0.000 0.000 0.261 131 G HA3 -0.329 3.631 3.960 0.000 0.000 0.261 131 G C 0.243 175.138 174.900 -0.008 0.000 1.000 131 G CA 1.086 46.180 45.100 -0.010 0.000 0.718 131 G HN 0.834 nan 8.290 nan 0.000 0.519 132 R N -0.001 120.495 120.500 -0.007 0.000 2.720 132 R HA 0.815 5.155 4.340 0.000 0.000 0.272 132 R C -0.237 176.059 176.300 -0.006 0.000 0.991 132 R CA 0.071 56.170 56.100 -0.003 0.000 1.010 132 R CB 1.532 31.834 30.300 0.003 0.000 1.141 132 R HN 0.721 nan 8.270 nan 0.000 0.494 133 A N 1.301 124.121 122.820 0.001 0.000 2.413 133 A HA 0.625 4.945 4.320 0.000 0.000 0.307 133 A C -1.116 176.484 177.584 0.025 0.000 1.087 133 A CA -0.587 51.451 52.037 0.002 0.000 0.750 133 A CB 1.746 20.743 19.000 -0.005 0.000 1.296 133 A HN 0.875 nan 8.150 nan 0.000 0.423 134 S N 0.160 115.888 115.700 0.047 0.000 2.627 134 S HA 0.824 5.294 4.470 0.000 0.000 0.283 134 S C 0.015 174.695 174.600 0.134 0.000 1.127 134 S CA -0.168 58.081 58.200 0.082 0.000 0.863 134 S CB 1.273 64.532 63.200 0.098 0.000 1.121 134 S HN 2.186 nan 8.310 nan 0.000 0.479 135 A N 1.297 124.195 122.820 0.129 0.000 2.520 135 A HA 0.406 4.726 4.320 0.000 0.000 0.235 135 A C -0.297 177.454 177.584 0.279 0.000 1.065 135 A CA -0.190 51.939 52.037 0.153 0.000 0.764 135 A CB -0.121 18.928 19.000 0.081 0.000 1.002 135 A HN 1.042 nan 8.150 nan 0.000 0.502 136 W N 4.018 125.316 121.300 -0.004 0.000 1.752 136 W HA 0.186 4.846 4.660 0.000 0.000 0.308 136 W C -1.229 175.287 176.519 -0.005 0.000 0.978 136 W CA -0.792 56.551 57.345 -0.003 0.000 1.401 136 W CB 0.591 30.051 29.460 -0.001 0.000 1.522 136 W HN 0.843 nan 8.180 nan 0.000 0.359 137 N N 1.173 119.839 118.700 -0.057 0.000 2.476 137 N HA 0.448 5.188 4.740 0.000 0.000 0.276 137 N C -0.570 174.873 175.510 -0.111 0.000 1.204 137 N CA -0.249 52.770 53.050 -0.052 0.000 0.974 137 N CB 1.507 39.973 38.487 -0.035 0.000 1.204 137 N HN -0.077 nan 8.380 nan 0.000 0.543 138 S N 0.746 116.409 115.700 -0.062 0.000 2.519 138 S HA 0.513 4.983 4.470 0.000 0.000 0.309 138 S C -2.612 171.954 174.600 -0.056 0.000 1.100 138 S CA -1.081 57.082 58.200 -0.062 0.000 1.059 138 S CB 2.050 65.235 63.200 -0.025 0.000 1.008 138 S HN 0.334 nan 8.310 nan 0.000 0.478 139 P HA 0.272 nan 4.420 nan 0.000 0.274 139 P C -0.988 176.284 177.300 -0.048 0.000 1.237 139 P CA -0.470 62.590 63.100 -0.066 0.000 0.793 139 P CB 0.403 32.075 31.700 -0.047 0.000 0.977 140 Q N 0.451 120.209 119.800 -0.071 0.000 2.309 140 Q HA 0.486 4.826 4.340 0.000 0.000 0.270 140 Q C -1.259 174.702 176.000 -0.066 0.000 1.023 140 Q CA -0.775 54.997 55.803 -0.052 0.000 0.758 140 Q CB 1.857 30.562 28.738 -0.055 0.000 1.247 140 Q HN 0.153 nan 8.270 nan 0.000 0.455 141 V N 1.906 121.814 119.914 -0.010 0.000 2.513 141 V HA 0.429 4.549 4.120 0.000 0.000 0.299 141 V C -0.566 175.540 176.094 0.020 0.000 1.035 141 V CA -0.723 61.593 62.300 0.027 0.000 0.889 141 V CB 2.067 33.980 31.823 0.150 0.000 0.988 141 V HN 0.669 nan 8.190 nan 0.000 0.440 142 D N 1.460 121.878 120.400 0.030 0.000 2.269 142 D HA 0.769 5.409 4.640 0.000 0.000 0.244 142 D C -1.142 175.191 176.300 0.055 0.000 0.992 142 D CA -0.047 53.952 54.000 -0.001 0.000 0.894 142 D CB 2.236 43.015 40.800 -0.035 0.000 1.248 142 D HN 0.471 nan 8.370 nan 0.000 0.468 143 V N 0.949 120.850 119.914 -0.022 0.000 2.924 143 V HA 0.387 4.507 4.120 0.000 0.000 0.300 143 V C -1.747 174.298 176.094 -0.081 0.000 1.227 143 V CA -0.655 61.642 62.300 -0.006 0.000 0.954 143 V CB 1.883 33.632 31.823 -0.124 0.000 1.055 143 V HN 0.641 nan 8.190 nan 0.000 0.429 144 E N 6.071 126.253 120.200 -0.031 0.000 2.202 144 E HA 0.759 5.109 4.350 0.000 0.000 0.272 144 E C -1.294 175.338 176.600 0.053 0.000 0.951 144 E CA -0.975 55.411 56.400 -0.023 0.000 0.813 144 E CB 2.730 32.415 29.700 -0.025 0.000 1.151 144 E HN 0.512 nan 8.360 nan 0.000 0.398 145 L N 2.712 124.030 121.223 0.159 0.000 2.464 145 L HA 0.516 4.856 4.340 0.000 0.000 0.266 145 L C -1.816 175.144 176.870 0.150 0.000 0.965 145 L CA -0.674 54.230 54.840 0.107 0.000 0.833 145 L CB 1.739 43.818 42.059 0.034 0.000 1.296 145 L HN 0.737 nan 8.230 nan 0.000 0.405 146 I N 6.000 126.640 120.570 0.117 0.000 2.439 146 I HA 0.388 4.558 4.170 0.000 0.000 0.285 146 I C -0.775 175.344 176.117 0.003 0.000 1.021 146 I CA -0.517 60.815 61.300 0.053 0.000 1.091 146 I CB 1.716 39.770 38.000 0.090 0.000 1.242 146 I HN 0.449 nan 8.210 nan 0.000 0.439 147 L N 6.163 127.347 121.223 -0.064 0.000 2.334 147 L HA 0.541 4.881 4.340 0.000 0.000 0.277 147 L C -0.051 176.727 176.870 -0.152 0.000 1.075 147 L CA -0.228 54.552 54.840 -0.099 0.000 0.804 147 L CB 1.526 43.505 42.059 -0.133 0.000 1.174 147 L HN 0.616 nan 8.230 nan 0.000 0.438 148 E N 1.791 121.920 120.200 -0.118 0.000 2.340 148 E HA 0.276 4.626 4.350 0.000 0.000 0.273 148 E C -1.272 175.281 176.600 -0.077 0.000 0.891 148 E CA -0.736 55.596 56.400 -0.112 0.000 0.757 148 E CB 1.880 31.549 29.700 -0.052 0.000 1.231 148 E HN 0.530 nan 8.360 nan 0.000 0.439 149 E N 3.183 123.357 120.200 -0.043 0.000 2.360 149 E HA 0.155 4.505 4.350 0.000 0.000 0.269 149 E C -2.013 174.603 176.600 0.028 0.000 1.022 149 E CA -1.379 55.040 56.400 0.033 0.000 0.887 149 E CB 0.397 30.174 29.700 0.127 0.000 0.990 149 E HN 0.345 nan 8.360 nan 0.000 0.426 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.113 63.100 0.022 0.000 0.800 150 P CB 0.000 31.715 31.700 0.025 0.000 0.726