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 2fqt_1_A DATA FIRST_RESID 4 DATA SEQUENCE VESFELDHNA VVAPYVRHCG VHKVGTDGVV NKFDIRFCQP NKQAMKPDTI DATA SEQUENCE HTLEHLLAFT IRSHAEKYDH FDIIDISPMG CQTGYYLVVS GEPTSAEIVD DATA SEQUENCE LLEDTMKEAV EITEIPAANE KQCGQAKLHD LEGAKRLMRF WLSQDKEELL DATA SEQUENCE KVFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.979 176.094 -0.192 0.000 1.182 4 V CA 0.000 62.074 62.300 -0.376 0.000 1.235 4 V CB 0.000 31.742 31.823 -0.135 0.000 1.184 5 E N 0.964 121.103 120.200 -0.102 0.000 2.070 5 E HA -0.237 4.115 4.350 0.005 0.000 0.197 5 E C 2.013 178.667 176.600 0.091 0.000 1.004 5 E CA 2.097 58.502 56.400 0.007 0.000 0.805 5 E CB -0.171 29.541 29.700 0.019 0.000 0.744 5 E HN 0.638 nan 8.360 nan 0.000 0.451 6 S N -0.576 115.181 115.700 0.094 0.000 2.383 6 S HA -0.131 4.342 4.470 0.005 0.000 0.229 6 S C 1.745 176.634 174.600 0.483 0.000 1.030 6 S CA 1.041 59.415 58.200 0.290 0.000 1.002 6 S CB -0.366 63.036 63.200 0.338 0.000 0.829 6 S HN 0.251 nan 8.310 nan 0.000 0.467 7 F N 1.636 121.692 119.950 0.177 0.000 2.365 7 F HA 0.134 4.662 4.527 0.001 0.000 0.300 7 F C 2.262 178.149 175.800 0.145 0.000 1.090 7 F CA 0.461 58.544 58.000 0.139 0.000 1.408 7 F CB -0.700 38.347 39.000 0.079 0.000 1.060 7 F HN 0.278 nan 8.300 nan 0.000 0.534 8 E N 0.084 120.473 120.200 0.316 0.000 2.479 8 E HA 0.038 4.391 4.350 0.005 0.000 0.193 8 E C 0.529 177.249 176.600 0.200 0.000 1.049 8 E CA -0.072 56.453 56.400 0.210 0.000 0.870 8 E CB -0.151 29.630 29.700 0.136 0.000 0.944 8 E HN 0.211 nan 8.360 nan 0.000 0.492 9 L N 2.307 123.680 121.223 0.251 0.000 2.331 9 L HA 0.158 4.501 4.340 0.005 0.000 0.278 9 L C 0.006 177.025 176.870 0.249 0.000 1.106 9 L CA -0.173 54.775 54.840 0.180 0.000 0.824 9 L CB 0.849 42.923 42.059 0.025 0.000 1.142 9 L HN -0.273 nan 8.230 nan 0.000 0.443 10 D N 2.882 123.412 120.400 0.217 0.000 2.416 10 D HA 0.025 4.668 4.640 0.005 0.000 0.240 10 D C 0.783 177.218 176.300 0.225 0.000 1.250 10 D CA 0.131 54.272 54.000 0.234 0.000 0.967 10 D CB 0.357 41.272 40.800 0.191 0.000 1.059 10 D HN 0.637 nan 8.370 nan 0.000 0.512 11 H N 1.873 121.023 119.070 0.134 0.000 2.518 11 H HA -0.014 4.544 4.556 0.004 0.000 0.289 11 H C 1.378 176.772 175.328 0.110 0.000 1.051 11 H CA 0.746 56.867 56.048 0.122 0.000 1.280 11 H CB 0.319 30.144 29.762 0.106 0.000 1.380 11 H HN 0.378 nan 8.280 nan 0.000 0.566 12 N N -0.181 118.647 118.700 0.214 0.000 2.416 12 N HA 0.023 4.766 4.740 0.005 0.000 0.177 12 N C 1.668 177.264 175.510 0.143 0.000 1.036 12 N CA 0.912 54.052 53.050 0.150 0.000 0.901 12 N CB 0.161 38.716 38.487 0.114 0.000 0.976 12 N HN 0.387 nan 8.380 nan 0.000 0.444 13 A N 0.889 123.818 122.820 0.183 0.000 2.095 13 A HA 0.113 4.436 4.320 0.005 0.000 0.212 13 A C 1.228 178.973 177.584 0.269 0.000 1.162 13 A CA -0.050 52.131 52.037 0.241 0.000 0.753 13 A CB -0.278 18.897 19.000 0.291 0.000 0.840 13 A HN 0.091 nan 8.150 nan 0.000 0.468 14 V N -2.261 117.704 119.914 0.084 0.000 3.185 14 V HA 0.523 4.646 4.120 0.005 0.000 0.305 14 V C -0.131 175.958 176.094 -0.009 0.000 1.090 14 V CA -0.439 61.739 62.300 -0.204 0.000 1.107 14 V CB 1.193 32.851 31.823 -0.275 0.000 1.061 14 V HN 0.099 nan 8.190 nan 0.000 0.480 15 V N 3.125 123.028 119.914 -0.019 0.000 2.439 15 V HA 0.700 4.823 4.120 0.005 0.000 0.277 15 V C 0.521 176.727 176.094 0.186 0.000 1.008 15 V CA 0.097 62.444 62.300 0.079 0.000 0.846 15 V CB 0.575 32.418 31.823 0.034 0.000 1.031 15 V HN 1.404 nan 8.190 nan 0.000 0.441 16 A N 6.756 129.695 122.820 0.199 0.000 2.332 16 A HA 0.844 5.167 4.320 0.005 0.000 0.258 16 A C -2.445 175.145 177.584 0.009 0.000 1.087 16 A CA -1.157 50.936 52.037 0.093 0.000 0.802 16 A CB 0.172 19.189 19.000 0.029 0.000 1.042 16 A HN 0.599 nan 8.150 nan 0.000 0.489 17 P HA 0.529 nan 4.420 nan 0.000 0.277 17 P C -1.228 175.874 177.300 -0.330 0.000 1.240 17 P CA 0.280 63.186 63.100 -0.324 0.000 0.798 17 P CB 0.505 31.810 31.700 -0.658 0.000 0.979 18 Y N -1.626 118.545 120.300 -0.215 0.000 2.713 18 Y HA 0.672 5.225 4.550 0.005 0.000 0.335 18 Y C -1.994 173.938 175.900 0.054 0.000 1.222 18 Y CA -1.556 56.443 58.100 -0.167 0.000 1.061 18 Y CB 0.326 38.696 38.460 -0.152 0.000 1.314 18 Y HN 0.050 nan 8.280 nan 0.000 0.453 19 V N 2.990 123.135 119.914 0.384 0.000 2.407 19 V HA 0.583 4.706 4.120 0.005 0.000 0.291 19 V C -0.574 175.759 176.094 0.398 0.000 1.018 19 V CA -0.679 61.846 62.300 0.376 0.000 0.842 19 V CB 1.363 33.331 31.823 0.242 0.000 0.996 19 V HN 0.792 nan 8.190 nan 0.000 0.426 20 R N 3.096 123.865 120.500 0.448 0.000 2.393 20 R HA 0.408 4.751 4.340 0.005 0.000 0.315 20 R C -0.405 176.082 176.300 0.311 0.000 0.952 20 R CA -0.650 55.620 56.100 0.283 0.000 0.842 20 R CB 0.916 31.306 30.300 0.151 0.000 1.163 20 R HN 0.913 nan 8.270 nan 0.000 0.450 21 H N 4.999 124.131 119.070 0.103 0.000 3.067 21 H HA 0.074 4.634 4.556 0.006 0.000 0.265 21 H C 1.001 176.218 175.328 -0.185 0.000 1.234 21 H CA -0.676 55.229 56.048 -0.239 0.000 1.452 21 H CB 0.485 30.148 29.762 -0.164 0.000 1.527 21 H HN 0.843 nan 8.280 nan 0.000 0.486 22 C N 2.293 121.598 119.300 0.009 0.000 2.735 22 C HA 0.561 5.024 4.460 0.005 0.000 0.271 22 C C 1.106 176.068 174.990 -0.047 0.000 1.281 22 C CA 0.175 59.203 59.018 0.016 0.000 1.719 22 C CB -0.635 27.193 27.740 0.147 0.000 2.024 22 C HN 0.752 nan 8.230 nan 0.000 0.566 23 G N -0.586 108.168 108.800 -0.077 0.000 2.698 23 G HA2 0.553 4.516 3.960 0.005 0.000 0.293 23 G HA3 0.553 4.516 3.960 0.005 0.000 0.293 23 G C -1.981 172.845 174.900 -0.124 0.000 1.437 23 G CA 0.069 45.099 45.100 -0.117 0.000 0.852 23 G HN 0.688 nan 8.290 nan 0.000 0.499 24 V N 1.033 120.786 119.914 -0.269 0.000 2.808 24 V HA 0.753 4.876 4.120 0.005 0.000 0.308 24 V C -1.453 174.404 176.094 -0.394 0.000 1.099 24 V CA -0.758 61.444 62.300 -0.164 0.000 0.920 24 V CB 1.979 33.728 31.823 -0.123 0.000 1.014 24 V HN 0.902 nan 8.190 nan 0.000 0.425 25 H N 3.746 122.812 119.070 -0.007 0.000 2.717 25 H HA 0.429 4.987 4.556 0.004 0.000 0.366 25 H C -0.922 174.409 175.328 0.005 0.000 1.132 25 H CA -0.939 55.104 56.048 -0.008 0.000 1.180 25 H CB 2.360 32.115 29.762 -0.011 0.000 1.678 25 H HN 0.593 nan 8.280 nan 0.000 0.537 26 K N 1.822 122.280 120.400 0.097 0.000 2.322 26 K HA 0.328 4.650 4.320 0.005 0.000 0.283 26 K C -1.177 175.465 176.600 0.070 0.000 1.042 26 K CA -0.256 56.070 56.287 0.064 0.000 0.958 26 K CB 0.445 32.967 32.500 0.036 0.000 0.984 26 K HN 0.309 nan 8.250 nan 0.000 0.473 27 V N 4.403 124.352 119.914 0.058 0.000 2.623 27 V HA 0.669 4.791 4.120 0.005 0.000 0.304 27 V C 0.444 176.560 176.094 0.037 0.000 1.054 27 V CA -0.215 62.112 62.300 0.046 0.000 0.882 27 V CB 0.713 32.565 31.823 0.048 0.000 1.002 27 V HN 1.069 nan 8.190 nan 0.000 0.424 28 G N 4.527 113.344 108.800 0.029 0.000 2.601 28 G HA2 -0.240 3.723 3.960 0.005 0.000 0.252 28 G HA3 -0.240 3.723 3.960 0.005 0.000 0.252 28 G C 0.828 175.743 174.900 0.025 0.000 1.294 28 G CA 0.705 45.821 45.100 0.025 0.000 0.912 28 G HN 1.521 nan 8.290 nan 0.000 0.574 29 T N -3.360 111.207 114.554 0.023 0.000 3.051 29 T HA 0.281 4.634 4.350 0.005 0.000 0.255 29 T C 1.198 175.913 174.700 0.025 0.000 1.085 29 T CA 1.739 63.852 62.100 0.021 0.000 1.109 29 T CB 0.138 69.016 68.868 0.018 0.000 0.921 29 T HN 1.117 nan 8.240 nan 0.000 0.488 30 D N 0.104 120.521 120.400 0.029 0.000 2.556 30 D HA 0.302 4.945 4.640 0.005 0.000 0.237 30 D C 0.714 177.040 176.300 0.043 0.000 1.296 30 D CA -0.446 53.574 54.000 0.034 0.000 0.807 30 D CB -0.189 40.630 40.800 0.032 0.000 1.084 30 D HN 0.476 nan 8.370 nan 0.000 0.510 31 G N -0.070 108.757 108.800 0.045 0.000 2.509 31 G HA2 0.687 4.650 3.960 0.005 0.000 0.328 31 G HA3 0.687 4.650 3.960 0.005 0.000 0.328 31 G C -0.553 174.385 174.900 0.063 0.000 1.194 31 G CA -0.637 44.497 45.100 0.056 0.000 0.967 31 G HN 0.501 nan 8.290 nan 0.000 0.488 32 V N -2.723 117.238 119.914 0.077 0.000 3.087 32 V HA 0.807 4.929 4.120 0.005 0.000 0.306 32 V C -0.985 175.172 176.094 0.105 0.000 1.187 32 V CA -1.010 61.343 62.300 0.088 0.000 0.999 32 V CB 1.465 33.337 31.823 0.083 0.000 1.049 32 V HN 0.648 nan 8.190 nan 0.000 0.431 33 V N 2.845 122.835 119.914 0.126 0.000 2.540 33 V HA 0.584 4.706 4.120 0.005 0.000 0.302 33 V C -0.442 175.752 176.094 0.167 0.000 1.035 33 V CA -0.451 61.929 62.300 0.134 0.000 0.873 33 V CB 1.738 33.625 31.823 0.106 0.000 0.992 33 V HN 0.997 nan 8.190 nan 0.000 0.428 34 N N 3.595 122.385 118.700 0.151 0.000 2.361 34 N HA 0.461 5.204 4.740 0.005 0.000 0.302 34 N C -0.973 174.585 175.510 0.080 0.000 1.074 34 N CA -0.636 52.485 53.050 0.118 0.000 0.850 34 N CB 2.881 41.434 38.487 0.109 0.000 1.228 34 N HN 0.592 nan 8.380 nan 0.000 0.491 35 K N 1.998 122.383 120.400 -0.026 0.000 2.259 35 K HA 0.493 4.816 4.320 0.005 0.000 0.252 35 K C -1.532 174.967 176.600 -0.168 0.000 0.936 35 K CA -0.386 55.935 56.287 0.057 0.000 0.810 35 K CB 0.978 33.568 32.500 0.150 0.000 1.143 35 K HN 0.277 nan 8.250 nan 0.000 0.427 36 F N 1.407 121.479 119.950 0.203 0.000 2.551 36 F HA 0.206 4.737 4.527 0.006 0.000 0.316 36 F C -0.199 175.697 175.800 0.160 0.000 1.089 36 F CA -0.970 57.126 58.000 0.159 0.000 0.915 36 F CB 1.704 40.720 39.000 0.027 0.000 1.186 36 F HN 0.490 nan 8.300 nan 0.000 0.456 37 D N 3.429 123.988 120.400 0.265 0.000 2.396 37 D HA 0.240 4.882 4.640 0.005 0.000 0.225 37 D C -0.721 175.647 176.300 0.112 0.000 1.121 37 D CA -0.252 53.762 54.000 0.024 0.000 0.853 37 D CB 0.460 41.300 40.800 0.066 0.000 1.043 37 D HN 0.220 nan 8.370 nan 0.000 0.500 38 I N 3.992 124.595 120.570 0.055 0.000 2.276 38 I HA 0.219 4.391 4.170 0.005 0.000 0.290 38 I C 0.553 176.726 176.117 0.094 0.000 1.109 38 I CA -0.597 60.758 61.300 0.091 0.000 1.229 38 I CB -0.126 37.917 38.000 0.071 0.000 1.452 38 I HN 0.250 nan 8.210 nan 0.000 0.497 39 R N 4.234 124.649 120.500 -0.141 0.000 2.207 39 R HA 0.382 4.725 4.340 0.005 0.000 0.334 39 R C 0.125 176.460 176.300 0.058 0.000 1.013 39 R CA -0.075 55.884 56.100 -0.235 0.000 0.858 39 R CB 0.464 30.141 30.300 -1.038 0.000 1.094 39 R HN 0.274 nan 8.270 nan 0.000 0.457 40 F N 1.200 121.241 119.950 0.151 0.000 2.188 40 F HA 0.174 4.703 4.527 0.004 0.000 0.289 40 F C 0.795 176.773 175.800 0.296 0.000 1.082 40 F CA 0.419 58.636 58.000 0.361 0.000 1.282 40 F CB 0.131 39.345 39.000 0.356 0.000 1.060 40 F HN 0.330 nan 8.300 nan 0.000 0.493 41 C N 0.348 119.857 119.300 0.348 0.000 2.364 41 C HA 0.503 4.965 4.460 0.005 0.000 0.356 41 C C 0.252 175.323 174.990 0.135 0.000 1.201 41 C CA -0.992 58.146 59.018 0.201 0.000 2.227 41 C CB 0.800 28.605 27.740 0.109 0.000 2.387 41 C HN 0.192 nan 8.230 nan 0.000 0.546 42 Q N 2.450 122.324 119.800 0.124 0.000 2.281 42 Q HA 0.242 4.585 4.340 0.005 0.000 0.267 42 Q C -2.407 173.658 176.000 0.108 0.000 1.053 42 Q CA -1.193 54.680 55.803 0.117 0.000 0.905 42 Q CB 0.256 29.059 28.738 0.108 0.000 1.195 42 Q HN 0.401 nan 8.270 nan 0.000 0.398 43 P HA -0.140 nan 4.420 nan 0.000 0.260 43 P C -0.686 176.678 177.300 0.108 0.000 1.172 43 P CA 0.693 63.886 63.100 0.155 0.000 0.760 43 P CB 0.324 32.182 31.700 0.263 0.000 0.773 44 N N 1.560 120.304 118.700 0.072 0.000 2.753 44 N HA -0.194 4.548 4.740 0.005 0.000 0.251 44 N C 0.616 176.150 175.510 0.039 0.000 1.097 44 N CA 1.044 54.120 53.050 0.043 0.000 0.786 44 N CB -0.616 37.895 38.487 0.039 0.000 1.137 44 N HN 0.514 nan 8.380 nan 0.000 0.566 45 K N 0.091 120.518 120.400 0.045 0.000 2.424 45 K HA 0.230 4.553 4.320 0.005 0.000 0.200 45 K C 0.522 177.135 176.600 0.022 0.000 1.279 45 K CA 0.847 57.156 56.287 0.036 0.000 0.918 45 K CB 0.580 33.109 32.500 0.049 0.000 1.287 45 K HN 0.221 nan 8.250 nan 0.000 0.502 46 Q N -0.997 118.818 119.800 0.024 0.000 2.456 46 Q HA 0.736 5.079 4.340 0.005 0.000 0.284 46 Q C -1.649 174.354 176.000 0.005 0.000 1.061 46 Q CA -0.616 55.187 55.803 0.001 0.000 0.799 46 Q CB 2.863 31.590 28.738 -0.019 0.000 1.445 46 Q HN 0.212 nan 8.270 nan 0.000 0.411 47 A N 1.115 123.926 122.820 -0.015 0.000 2.606 47 A HA 0.801 5.124 4.320 0.005 0.000 0.293 47 A C -1.375 176.186 177.584 -0.038 0.000 1.082 47 A CA -0.745 51.282 52.037 -0.018 0.000 0.685 47 A CB 1.350 20.340 19.000 -0.018 0.000 1.284 47 A HN 0.663 nan 8.150 nan 0.000 0.408 48 M N 1.430 121.001 119.600 -0.048 0.000 2.288 48 M HA 0.324 4.807 4.480 0.005 0.000 0.334 48 M C 0.138 176.405 176.300 -0.055 0.000 1.150 48 M CA -0.115 55.148 55.300 -0.060 0.000 1.118 48 M CB 1.204 33.752 32.600 -0.086 0.000 1.501 48 M HN 0.611 nan 8.290 nan 0.000 0.462 49 K N 1.977 122.349 120.400 -0.047 0.000 2.185 49 K HA 0.183 4.506 4.320 0.005 0.000 0.271 49 K C -1.866 174.710 176.600 -0.041 0.000 1.013 49 K CA -1.522 54.742 56.287 -0.040 0.000 0.943 49 K CB 0.559 33.040 32.500 -0.031 0.000 0.998 49 K HN 0.265 nan 8.250 nan 0.000 0.468 50 P HA -0.256 nan 4.420 nan 0.000 0.216 50 P C 0.522 177.804 177.300 -0.029 0.000 1.154 50 P CA 1.562 64.633 63.100 -0.048 0.000 0.865 50 P CB 0.134 31.801 31.700 -0.056 0.000 0.789 51 D N -2.157 118.227 120.400 -0.026 0.000 2.178 51 D HA -0.104 4.539 4.640 0.005 0.000 0.202 51 D C 1.555 177.853 176.300 -0.004 0.000 0.974 51 D CA 1.431 55.417 54.000 -0.023 0.000 0.841 51 D CB -1.636 39.150 40.800 -0.024 0.000 0.953 51 D HN 0.100 nan 8.370 nan 0.000 0.478 52 T N 0.742 115.293 114.554 -0.004 0.000 2.777 52 T HA 0.037 4.390 4.350 0.005 0.000 0.266 52 T C 2.119 176.834 174.700 0.024 0.000 1.040 52 T CA 0.721 62.822 62.100 0.002 0.000 1.141 52 T CB -0.234 68.624 68.868 -0.017 0.000 0.868 52 T HN 0.166 nan 8.240 nan 0.000 0.444 53 I N 0.291 120.872 120.570 0.018 0.000 2.163 53 I HA -0.241 3.932 4.170 0.005 0.000 0.243 53 I C 2.464 178.687 176.117 0.176 0.000 1.085 53 I CA 1.600 62.934 61.300 0.056 0.000 1.347 53 I CB -0.458 37.511 38.000 -0.052 0.000 1.044 53 I HN 0.432 nan 8.210 nan 0.000 0.408 54 H N 0.390 119.449 119.070 -0.019 0.000 2.321 54 H HA -0.159 4.400 4.556 0.005 0.000 0.300 54 H C 2.280 177.627 175.328 0.032 0.000 1.087 54 H CA 1.775 57.799 56.048 -0.041 0.000 1.319 54 H CB 0.286 29.884 29.762 -0.273 0.000 1.379 54 H HN 0.227 nan 8.280 nan 0.000 0.501 55 T N 1.435 116.013 114.554 0.040 0.000 2.777 55 T HA -0.133 4.220 4.350 0.005 0.000 0.266 55 T C 1.983 176.725 174.700 0.069 0.000 1.040 55 T CA 0.970 63.103 62.100 0.055 0.000 1.141 55 T CB -0.317 68.595 68.868 0.072 0.000 0.868 55 T HN 0.144 nan 8.240 nan 0.000 0.444 56 L N 1.615 122.878 121.223 0.065 0.000 2.131 56 L HA -0.009 4.334 4.340 0.005 0.000 0.210 56 L C 2.375 179.232 176.870 -0.021 0.000 1.092 56 L CA 1.760 56.596 54.840 -0.006 0.000 0.759 56 L CB -0.711 41.310 42.059 -0.063 0.000 0.903 56 L HN 0.313 nan 8.230 nan 0.000 0.435 57 E N -1.400 118.896 120.200 0.159 0.000 2.031 57 E HA -0.264 4.089 4.350 0.005 0.000 0.193 57 E C 2.116 178.841 176.600 0.208 0.000 0.994 57 E CA 1.446 57.977 56.400 0.219 0.000 0.800 57 E CB -0.350 29.601 29.700 0.418 0.000 0.752 57 E HN 0.695 nan 8.360 nan 0.000 0.447 58 H N 0.352 119.480 119.070 0.095 0.000 2.319 58 H HA -0.132 4.427 4.556 0.005 0.000 0.299 58 H C 2.483 177.846 175.328 0.058 0.000 1.092 58 H CA 1.470 57.554 56.048 0.060 0.000 1.302 58 H CB 0.027 29.781 29.762 -0.013 0.000 1.373 58 H HN 0.233 nan 8.280 nan 0.000 0.497 59 L N 0.437 121.757 121.223 0.163 0.000 2.017 59 L HA -0.216 4.127 4.340 0.005 0.000 0.208 59 L C 2.647 179.589 176.870 0.120 0.000 1.073 59 L CA 0.880 55.800 54.840 0.134 0.000 0.745 59 L CB -0.419 41.679 42.059 0.065 0.000 0.894 59 L HN 0.225 nan 8.230 nan 0.000 0.432 60 L N -0.444 120.788 121.223 0.014 0.000 2.017 60 L HA -0.190 4.153 4.340 0.005 0.000 0.208 60 L C 2.895 179.775 176.870 0.016 0.000 1.073 60 L CA 1.209 56.023 54.840 -0.043 0.000 0.745 60 L CB -0.734 41.203 42.059 -0.202 0.000 0.894 60 L HN 0.242 nan 8.230 nan 0.000 0.432 61 A N -0.326 122.523 122.820 0.047 0.000 1.902 61 A HA -0.264 4.059 4.320 0.005 0.000 0.217 61 A C 2.162 179.807 177.584 0.101 0.000 1.181 61 A CA 1.538 53.611 52.037 0.061 0.000 0.623 61 A CB -0.779 18.254 19.000 0.056 0.000 0.818 61 A HN 0.401 nan 8.150 nan 0.000 0.443 62 F N 1.671 121.611 119.950 -0.016 0.000 2.146 62 F HA -0.133 4.397 4.527 0.004 0.000 0.298 62 F C 2.638 178.439 175.800 0.002 0.000 1.096 62 F CA 2.331 60.324 58.000 -0.012 0.000 1.275 62 F CB -0.429 38.567 39.000 -0.006 0.000 1.008 62 F HN 0.326 nan 8.300 nan 0.000 0.480 63 T N -1.783 112.767 114.554 -0.006 0.000 3.031 63 T HA -0.022 4.331 4.350 0.005 0.000 0.254 63 T C 2.194 176.913 174.700 0.031 0.000 1.060 63 T CA 0.917 62.980 62.100 -0.062 0.000 1.135 63 T CB -0.941 67.985 68.868 0.097 0.000 0.896 63 T HN 0.408 nan 8.240 nan 0.000 0.472 64 I N 1.145 121.741 120.570 0.043 0.000 2.423 64 I HA -0.185 3.988 4.170 0.005 0.000 0.254 64 I C 2.680 178.826 176.117 0.048 0.000 1.151 64 I CA 0.961 62.307 61.300 0.077 0.000 1.421 64 I CB -0.060 37.958 38.000 0.030 0.000 1.079 64 I HN 0.200 nan 8.210 nan 0.000 0.431 65 R N 0.498 120.975 120.500 -0.039 0.000 2.103 65 R HA -0.216 4.127 4.340 0.005 0.000 0.234 65 R C 2.514 178.745 176.300 -0.115 0.000 1.132 65 R CA 2.222 58.276 56.100 -0.077 0.000 0.925 65 R CB -0.895 29.331 30.300 -0.124 0.000 0.842 65 R HN 0.519 nan 8.270 nan 0.000 0.430 66 S N 0.488 116.058 115.700 -0.216 0.000 2.400 66 S HA -0.171 4.302 4.470 0.005 0.000 0.232 66 S C 1.782 176.197 174.600 -0.309 0.000 1.025 66 S CA 1.118 59.140 58.200 -0.297 0.000 0.993 66 S CB -0.496 62.453 63.200 -0.418 0.000 0.808 66 S HN 0.387 nan 8.310 nan 0.000 0.478 67 H N 1.314 120.359 119.070 -0.042 0.000 2.470 67 H HA 0.318 4.877 4.556 0.005 0.000 0.289 67 H C 2.465 177.835 175.328 0.070 0.000 1.033 67 H CA 1.053 57.104 56.048 0.006 0.000 1.331 67 H CB -0.505 29.278 29.762 0.035 0.000 1.414 67 H HN 0.620 nan 8.280 nan 0.000 0.545 68 A N 1.172 124.080 122.820 0.145 0.000 2.119 68 A HA -0.092 4.231 4.320 0.005 0.000 0.217 68 A C 2.145 179.716 177.584 -0.022 0.000 1.153 68 A CA 0.638 52.751 52.037 0.126 0.000 0.692 68 A CB -0.161 18.859 19.000 0.035 0.000 0.799 68 A HN 0.412 nan 8.150 nan 0.000 0.458 69 E N 0.638 120.794 120.200 -0.073 0.000 2.118 69 E HA -0.268 4.085 4.350 0.005 0.000 0.195 69 E C 1.885 178.388 176.600 -0.161 0.000 0.992 69 E CA 1.554 57.881 56.400 -0.122 0.000 0.804 69 E CB -0.286 29.340 29.700 -0.124 0.000 0.741 69 E HN 0.880 nan 8.360 nan 0.000 0.458 70 K N 0.564 120.828 120.400 -0.226 0.000 2.360 70 K HA -0.134 4.189 4.320 0.005 0.000 0.201 70 K C -0.062 176.283 176.600 -0.425 0.000 1.046 70 K CA 0.887 56.966 56.287 -0.346 0.000 0.945 70 K CB -0.172 32.053 32.500 -0.459 0.000 0.750 70 K HN 0.085 nan 8.250 nan 0.000 0.464 71 Y N 1.735 121.906 120.300 -0.215 0.000 2.367 71 Y HA 0.158 4.712 4.550 0.005 0.000 0.342 71 Y C -0.041 175.665 175.900 -0.323 0.000 0.979 71 Y CA -0.971 56.955 58.100 -0.290 0.000 1.161 71 Y CB 1.680 39.680 38.460 -0.768 0.000 1.155 71 Y HN 0.023 nan 8.280 nan 0.000 0.503 72 D N -0.413 120.024 120.400 0.062 0.000 2.333 72 D HA -0.120 4.523 4.640 0.005 0.000 0.208 72 D C 1.609 177.964 176.300 0.092 0.000 0.984 72 D CA 0.728 54.750 54.000 0.036 0.000 0.873 72 D CB 0.104 40.940 40.800 0.060 0.000 0.935 72 D HN 0.664 nan 8.370 nan 0.000 0.521 73 H N -0.232 118.868 119.070 0.051 0.000 2.539 73 H HA 0.160 4.718 4.556 0.004 0.000 0.267 73 H C -0.139 175.332 175.328 0.238 0.000 0.982 73 H CA -0.079 56.053 56.048 0.140 0.000 1.146 73 H CB -0.594 29.285 29.762 0.195 0.000 1.382 73 H HN 0.225 nan 8.280 nan 0.000 0.577 74 F N -0.494 119.316 119.950 -0.233 0.000 2.693 74 F HA 0.645 5.176 4.527 0.006 0.000 0.309 74 F C -1.853 173.887 175.800 -0.099 0.000 1.129 74 F CA -1.406 56.489 58.000 -0.174 0.000 0.948 74 F CB 1.645 40.474 39.000 -0.285 0.000 1.315 74 F HN -0.203 nan 8.300 nan 0.000 0.447 75 D N 2.459 122.959 120.400 0.167 0.000 2.732 75 D HA 0.400 5.043 4.640 0.005 0.000 0.229 75 D C -0.789 175.613 176.300 0.170 0.000 1.152 75 D CA -0.220 53.824 54.000 0.073 0.000 0.854 75 D CB 3.102 43.918 40.800 0.028 0.000 1.590 75 D HN 0.375 nan 8.370 nan 0.000 0.468 76 I N 2.159 122.800 120.570 0.118 0.000 2.416 76 I HA 0.171 4.344 4.170 0.005 0.000 0.288 76 I C 1.435 177.598 176.117 0.077 0.000 1.051 76 I CA 0.097 61.464 61.300 0.112 0.000 1.375 76 I CB 0.916 38.967 38.000 0.084 0.000 1.407 76 I HN 0.443 nan 8.210 nan 0.000 0.516 77 I N 3.208 123.827 120.570 0.081 0.000 3.445 77 I HA 0.114 4.287 4.170 0.005 0.000 0.288 77 I C 0.108 176.258 176.117 0.055 0.000 1.198 77 I CA 0.501 61.837 61.300 0.060 0.000 1.417 77 I CB 0.563 38.597 38.000 0.058 0.000 1.205 77 I HN 0.611 nan 8.210 nan 0.000 0.448 78 D N -0.429 120.014 120.400 0.071 0.000 2.685 78 D HA 0.409 5.052 4.640 0.005 0.000 0.236 78 D C -1.691 174.670 176.300 0.103 0.000 1.233 78 D CA -0.423 53.622 54.000 0.075 0.000 0.760 78 D CB 2.370 43.209 40.800 0.065 0.000 1.410 78 D HN -0.099 nan 8.370 nan 0.000 0.439 79 I N 2.002 122.637 120.570 0.109 0.000 2.497 79 I HA 0.628 4.800 4.170 0.005 0.000 0.284 79 I C -1.666 174.569 176.117 0.198 0.000 1.060 79 I CA 0.104 61.489 61.300 0.140 0.000 1.071 79 I CB 1.468 39.506 38.000 0.063 0.000 1.216 79 I HN 0.308 nan 8.210 nan 0.000 0.442 80 S N 7.610 123.476 115.700 0.277 0.000 2.570 80 S HA 0.739 5.212 4.470 0.005 0.000 0.286 80 S C -2.803 171.977 174.600 0.301 0.000 1.099 80 S CA -1.126 57.238 58.200 0.275 0.000 0.913 80 S CB 2.156 65.460 63.200 0.174 0.000 1.085 80 S HN 0.412 nan 8.310 nan 0.000 0.480 81 P HA 0.332 nan 4.420 nan 0.000 0.277 81 P C -0.885 176.345 177.300 -0.116 0.000 1.240 81 P CA -0.372 62.546 63.100 -0.304 0.000 0.798 81 P CB 0.384 31.913 31.700 -0.285 0.000 0.979 82 M N 1.081 120.570 119.600 -0.184 0.000 2.314 82 M HA 0.273 4.755 4.480 0.005 0.000 0.342 82 M C 1.794 178.073 176.300 -0.035 0.000 1.171 82 M CA -0.103 55.193 55.300 -0.006 0.000 1.098 82 M CB 1.006 33.595 32.600 -0.018 0.000 1.559 82 M HN 0.488 nan 8.290 nan 0.000 0.459 83 G N 0.670 109.489 108.800 0.030 0.000 2.470 83 G HA2 -0.175 3.788 3.960 0.005 0.000 0.220 83 G HA3 -0.175 3.788 3.960 0.005 0.000 0.220 83 G C 1.282 176.180 174.900 -0.003 0.000 1.121 83 G CA 0.974 46.080 45.100 0.009 0.000 0.766 83 G HN 0.941 nan 8.290 nan 0.000 0.553 84 C N -1.092 118.216 119.300 0.013 0.000 2.522 84 C HA 0.353 4.816 4.460 0.005 0.000 0.271 84 C C 1.511 176.489 174.990 -0.020 0.000 1.425 84 C CA 0.096 59.119 59.018 0.009 0.000 1.751 84 C CB -0.932 26.836 27.740 0.047 0.000 1.775 84 C HN 0.610 nan 8.230 nan 0.000 0.557 85 Q N 0.217 119.980 119.800 -0.063 0.000 2.460 85 Q HA -0.218 4.125 4.340 0.005 0.000 0.248 85 Q C 1.007 176.958 176.000 -0.082 0.000 0.847 85 Q CA 1.363 57.109 55.803 -0.095 0.000 1.214 85 Q CB -2.251 26.448 28.738 -0.064 0.000 1.523 85 Q HN 0.975 nan 8.270 nan 0.000 0.602 86 T N -4.256 110.264 114.554 -0.057 0.000 3.010 86 T HA 0.535 4.888 4.350 0.005 0.000 0.257 86 T C 0.716 175.438 174.700 0.038 0.000 1.020 86 T CA 0.521 62.627 62.100 0.009 0.000 0.938 86 T CB 1.350 70.251 68.868 0.054 0.000 1.049 86 T HN 0.545 nan 8.240 nan 0.000 0.522 87 G N -0.219 108.524 108.800 -0.096 0.000 2.348 87 G HA2 0.500 4.463 3.960 0.005 0.000 0.296 87 G HA3 0.500 4.463 3.960 0.005 0.000 0.296 87 G C -2.342 172.367 174.900 -0.318 0.000 1.258 87 G CA -0.971 44.127 45.100 -0.003 0.000 0.868 87 G HN 0.161 nan 8.290 nan 0.000 0.488 88 Y N -1.350 118.950 120.300 -0.001 0.000 2.581 88 Y HA 0.698 5.251 4.550 0.005 0.000 0.345 88 Y C -0.970 174.900 175.900 -0.050 0.000 1.036 88 Y CA -0.878 57.221 58.100 -0.000 0.000 1.042 88 Y CB 2.090 40.567 38.460 0.027 0.000 1.289 88 Y HN 0.555 nan 8.280 nan 0.000 0.471 89 Y N 1.769 122.209 120.300 0.235 0.000 2.341 89 Y HA 0.548 5.100 4.550 0.004 0.000 0.337 89 Y C -0.781 175.229 175.900 0.182 0.000 1.014 89 Y CA -0.808 57.403 58.100 0.185 0.000 1.111 89 Y CB 1.641 40.177 38.460 0.128 0.000 1.194 89 Y HN 0.432 nan 8.280 nan 0.000 0.462 90 L N 5.067 126.506 121.223 0.360 0.000 2.325 90 L HA 0.677 5.020 4.340 0.005 0.000 0.281 90 L C -1.522 175.520 176.870 0.286 0.000 1.004 90 L CA -0.647 54.345 54.840 0.253 0.000 0.823 90 L CB 1.237 43.391 42.059 0.158 0.000 1.236 90 L HN 0.364 nan 8.230 nan 0.000 0.415 91 V N 5.996 126.030 119.914 0.199 0.000 2.417 91 V HA 0.726 4.848 4.120 0.005 0.000 0.291 91 V C -0.255 175.925 176.094 0.143 0.000 1.024 91 V CA -0.442 61.956 62.300 0.164 0.000 0.861 91 V CB 1.618 33.498 31.823 0.095 0.000 0.985 91 V HN 0.674 nan 8.190 nan 0.000 0.436 92 V N 2.055 122.065 119.914 0.159 0.000 3.040 92 V HA 0.904 5.027 4.120 0.005 0.000 0.312 92 V C -0.097 176.082 176.094 0.142 0.000 1.115 92 V CA -0.644 61.745 62.300 0.148 0.000 0.998 92 V CB 2.244 34.142 31.823 0.124 0.000 1.042 92 V HN 0.871 nan 8.190 nan 0.000 0.433 93 S N 1.717 117.504 115.700 0.145 0.000 2.585 93 S HA 0.943 5.415 4.470 0.005 0.000 0.277 93 S C 0.511 175.208 174.600 0.162 0.000 1.241 93 S CA 0.227 58.503 58.200 0.127 0.000 1.041 93 S CB 0.749 64.008 63.200 0.098 0.000 0.987 93 S HN 2.905 nan 8.310 nan 0.000 0.512 94 G N 0.984 109.872 108.800 0.146 0.000 2.627 94 G HA2 -0.079 3.884 3.960 0.005 0.000 0.214 94 G HA3 -0.079 3.884 3.960 0.005 0.000 0.214 94 G C -0.816 174.184 174.900 0.166 0.000 1.331 94 G CA -0.264 44.939 45.100 0.172 0.000 0.891 94 G HN 0.989 nan 8.290 nan 0.000 0.539 95 E N 1.212 121.531 120.200 0.198 0.000 2.675 95 E HA 0.453 4.806 4.350 0.005 0.000 0.236 95 E C -2.224 174.477 176.600 0.168 0.000 1.059 95 E CA -1.593 54.909 56.400 0.169 0.000 0.775 95 E CB 1.596 31.403 29.700 0.177 0.000 1.356 95 E HN 0.478 nan 8.360 nan 0.000 0.403 96 P HA 0.135 nan 4.420 nan 0.000 0.278 96 P C -0.239 177.002 177.300 -0.098 0.000 1.266 96 P CA -0.388 62.546 63.100 -0.276 0.000 0.807 96 P CB 1.281 32.172 31.700 -1.349 0.000 1.094 97 T N -3.080 111.431 114.554 -0.072 0.000 2.927 97 T HA 0.232 4.585 4.350 0.005 0.000 0.281 97 T C 1.352 175.990 174.700 -0.104 0.000 0.998 97 T CA -0.464 61.640 62.100 0.008 0.000 1.019 97 T CB 0.343 69.241 68.868 0.049 0.000 1.061 97 T HN 0.229 nan 8.240 nan 0.000 0.518 98 S N 0.619 116.342 115.700 0.040 0.000 2.382 98 S HA -0.054 4.419 4.470 0.005 0.000 0.228 98 S C 2.449 177.001 174.600 -0.080 0.000 1.027 98 S CA 1.072 59.271 58.200 -0.002 0.000 0.991 98 S CB -0.937 62.362 63.200 0.166 0.000 0.823 98 S HN 0.885 nan 8.310 nan 0.000 0.469 99 A N 1.448 124.253 122.820 -0.024 0.000 1.940 99 A HA -0.167 4.156 4.320 0.005 0.000 0.219 99 A C 1.992 179.551 177.584 -0.041 0.000 1.176 99 A CA 1.550 53.578 52.037 -0.014 0.000 0.631 99 A CB -0.510 18.501 19.000 0.019 0.000 0.814 99 A HN 0.549 nan 8.150 nan 0.000 0.446 100 E N -0.500 119.648 120.200 -0.085 0.000 2.106 100 E HA -0.121 4.232 4.350 0.005 0.000 0.192 100 E C 1.820 178.255 176.600 -0.275 0.000 0.984 100 E CA 0.921 57.245 56.400 -0.126 0.000 0.806 100 E CB -0.150 29.464 29.700 -0.143 0.000 0.750 100 E HN 0.519 nan 8.360 nan 0.000 0.458 101 I N 0.723 121.039 120.570 -0.423 0.000 2.315 101 I HA -0.193 3.980 4.170 0.005 0.000 0.248 101 I C 2.333 178.324 176.117 -0.211 0.000 1.117 101 I CA 0.936 61.947 61.300 -0.482 0.000 1.404 101 I CB -0.895 36.608 38.000 -0.827 0.000 1.071 101 I HN 0.021 nan 8.210 nan 0.000 0.419 102 V N 1.124 120.973 119.914 -0.109 0.000 2.343 102 V HA -0.267 3.856 4.120 0.005 0.000 0.247 102 V C 2.212 178.330 176.094 0.040 0.000 1.051 102 V CA 1.861 64.176 62.300 0.024 0.000 1.036 102 V CB -0.598 31.238 31.823 0.022 0.000 0.654 102 V HN 0.326 nan 8.190 nan 0.000 0.451 103 D N -0.176 120.240 120.400 0.027 0.000 2.117 103 D HA -0.150 4.493 4.640 0.005 0.000 0.197 103 D C 1.974 178.327 176.300 0.090 0.000 0.987 103 D CA 1.203 55.251 54.000 0.079 0.000 0.829 103 D CB -0.341 40.548 40.800 0.148 0.000 0.961 103 D HN 0.352 nan 8.370 nan 0.000 0.460 104 L N 0.764 122.032 121.223 0.074 0.000 2.012 104 L HA -0.125 4.218 4.340 0.005 0.000 0.210 104 L C 2.160 179.024 176.870 -0.011 0.000 1.073 104 L CA 1.474 56.370 54.840 0.093 0.000 0.748 104 L CB -0.635 41.445 42.059 0.035 0.000 0.891 104 L HN 0.011 nan 8.230 nan 0.000 0.431 105 L N -0.629 120.564 121.223 -0.049 0.000 2.131 105 L HA -0.197 4.146 4.340 0.005 0.000 0.210 105 L C 2.580 179.412 176.870 -0.063 0.000 1.092 105 L CA 1.548 56.324 54.840 -0.107 0.000 0.759 105 L CB -0.557 41.402 42.059 -0.166 0.000 0.903 105 L HN 0.485 nan 8.230 nan 0.000 0.435 106 E N 0.274 120.489 120.200 0.025 0.000 2.047 106 E HA -0.226 4.127 4.350 0.005 0.000 0.191 106 E C 1.602 178.164 176.600 -0.064 0.000 0.987 106 E CA 1.321 57.745 56.400 0.041 0.000 0.799 106 E CB 0.167 29.901 29.700 0.058 0.000 0.752 106 E HN 0.413 nan 8.360 nan 0.000 0.449 107 D N -0.167 120.151 120.400 -0.136 0.000 2.144 107 D HA -0.110 4.532 4.640 0.005 0.000 0.200 107 D C 1.906 177.813 176.300 -0.656 0.000 0.978 107 D CA 1.343 55.145 54.000 -0.329 0.000 0.833 107 D CB -0.278 40.337 40.800 -0.308 0.000 0.961 107 D HN 0.201 nan 8.370 nan 0.000 0.470 108 T N 0.857 115.101 114.554 -0.516 0.000 2.701 108 T HA -0.083 4.270 4.350 0.005 0.000 0.263 108 T C 2.141 176.753 174.700 -0.146 0.000 1.040 108 T CA 0.900 62.798 62.100 -0.337 0.000 1.147 108 T CB -0.114 68.680 68.868 -0.122 0.000 0.865 108 T HN 0.129 nan 8.240 nan 0.000 0.426 109 M N 0.482 120.016 119.600 -0.109 0.000 2.319 109 M HA 0.002 4.485 4.480 0.005 0.000 0.265 109 M C 2.254 178.554 176.300 -0.001 0.000 1.068 109 M CA 1.229 56.508 55.300 -0.034 0.000 1.118 109 M CB -0.278 32.314 32.600 -0.013 0.000 1.395 109 M HN 0.132 nan 8.290 nan 0.000 0.435 110 K N 0.167 120.549 120.400 -0.029 0.000 2.147 110 K HA -0.207 4.116 4.320 0.005 0.000 0.205 110 K C 1.875 178.484 176.600 0.016 0.000 1.049 110 K CA 1.376 57.662 56.287 -0.002 0.000 0.936 110 K CB -0.074 32.415 32.500 -0.019 0.000 0.722 110 K HN 0.436 nan 8.250 nan 0.000 0.446 111 E N 0.617 120.825 120.200 0.014 0.000 2.060 111 E HA -0.076 4.276 4.350 0.005 0.000 0.189 111 E C 1.957 178.606 176.600 0.080 0.000 0.974 111 E CA 0.701 57.147 56.400 0.076 0.000 0.808 111 E CB -0.017 29.788 29.700 0.175 0.000 0.768 111 E HN 0.222 nan 8.360 nan 0.000 0.453 112 A N 1.124 123.988 122.820 0.073 0.000 1.978 112 A HA -0.136 4.187 4.320 0.005 0.000 0.220 112 A C 2.364 179.987 177.584 0.065 0.000 1.170 112 A CA 1.394 53.480 52.037 0.082 0.000 0.636 112 A CB -0.816 18.223 19.000 0.064 0.000 0.810 112 A HN 0.294 nan 8.150 nan 0.000 0.448 113 V N 0.028 119.976 119.914 0.056 0.000 3.078 113 V HA -0.093 4.030 4.120 0.005 0.000 0.265 113 V C 1.630 177.753 176.094 0.049 0.000 1.122 113 V CA 1.905 64.239 62.300 0.056 0.000 1.141 113 V CB -0.557 31.304 31.823 0.063 0.000 0.735 113 V HN 0.545 nan 8.190 nan 0.000 0.498 114 E N -0.173 120.058 120.200 0.051 0.000 2.472 114 E HA 0.236 4.589 4.350 0.005 0.000 0.196 114 E C 0.688 177.315 176.600 0.045 0.000 1.033 114 E CA -0.101 56.326 56.400 0.045 0.000 0.886 114 E CB 0.244 29.972 29.700 0.047 0.000 0.944 114 E HN 0.546 nan 8.360 nan 0.000 0.492 115 I N 2.071 122.672 120.570 0.053 0.000 2.648 115 I HA -0.076 4.096 4.170 0.005 0.000 0.284 115 I C 1.680 177.809 176.117 0.019 0.000 1.153 115 I CA 0.490 61.819 61.300 0.048 0.000 1.426 115 I CB 0.929 38.967 38.000 0.063 0.000 1.381 115 I HN -0.024 nan 8.210 nan 0.000 0.571 116 T N 0.648 115.206 114.554 0.007 0.000 3.022 116 T HA 0.158 4.511 4.350 0.005 0.000 0.250 116 T C 0.375 175.056 174.700 -0.032 0.000 1.060 116 T CA -0.171 61.924 62.100 -0.008 0.000 1.013 116 T CB 0.202 69.069 68.868 -0.003 0.000 0.982 116 T HN 0.651 nan 8.240 nan 0.000 0.508 117 E N 0.853 121.023 120.200 -0.050 0.000 2.263 117 E HA 0.451 4.804 4.350 0.005 0.000 0.268 117 E C -1.030 175.485 176.600 -0.142 0.000 0.884 117 E CA -0.912 55.435 56.400 -0.090 0.000 0.766 117 E CB 1.685 31.335 29.700 -0.084 0.000 1.196 117 E HN 0.337 nan 8.360 nan 0.000 0.416 118 I N 5.537 125.997 120.570 -0.184 0.000 2.668 118 I HA 0.073 4.246 4.170 0.005 0.000 0.285 118 I C -1.979 173.956 176.117 -0.303 0.000 1.168 118 I CA -1.492 59.652 61.300 -0.261 0.000 1.424 118 I CB 0.148 37.906 38.000 -0.404 0.000 1.377 118 I HN 0.339 nan 8.210 nan 0.000 0.560 119 P HA 0.093 nan 4.420 nan 0.000 0.271 119 P C 0.227 177.404 177.300 -0.205 0.000 1.220 119 P CA 0.120 62.931 63.100 -0.483 0.000 0.768 119 P CB 0.961 32.058 31.700 -1.005 0.000 0.848 120 A N 3.315 126.029 122.820 -0.178 0.000 2.860 120 A HA -0.153 4.170 4.320 0.005 0.000 0.267 120 A C 1.030 178.614 177.584 -0.000 0.000 1.421 120 A CA 0.791 52.800 52.037 -0.048 0.000 0.831 120 A CB -2.231 16.755 19.000 -0.024 0.000 1.041 120 A HN 0.650 nan 8.150 nan 0.000 0.623 121 A N 0.213 122.924 122.820 -0.183 0.000 3.077 121 A HA 0.509 4.832 4.320 0.005 0.000 0.255 121 A C 0.379 177.900 177.584 -0.106 0.000 1.728 121 A CA 0.528 52.376 52.037 -0.315 0.000 1.383 121 A CB -1.205 17.424 19.000 -0.619 0.000 1.097 121 A HN 1.648 nan 8.150 nan 0.000 0.634 122 N N -2.567 116.129 118.700 -0.007 0.000 2.610 122 N HA 0.272 5.015 4.740 0.005 0.000 0.264 122 N C 0.186 175.727 175.510 0.052 0.000 1.348 122 N CA -0.804 52.254 53.050 0.014 0.000 0.819 122 N CB 0.639 39.121 38.487 -0.008 0.000 1.521 122 N HN 0.047 nan 8.380 nan 0.000 0.497 123 E N -0.074 120.152 120.200 0.043 0.000 2.118 123 E HA -0.257 4.096 4.350 0.005 0.000 0.195 123 E C 0.970 177.599 176.600 0.047 0.000 0.992 123 E CA 1.121 57.551 56.400 0.050 0.000 0.804 123 E CB 0.014 29.734 29.700 0.034 0.000 0.741 123 E HN 0.624 nan 8.360 nan 0.000 0.458 124 K N 0.715 121.135 120.400 0.034 0.000 2.155 124 K HA -0.123 4.200 4.320 0.005 0.000 0.203 124 K C 1.591 178.213 176.600 0.037 0.000 1.052 124 K CA 1.045 57.350 56.287 0.029 0.000 0.948 124 K CB 0.251 32.761 32.500 0.018 0.000 0.728 124 K HN 0.067 nan 8.250 nan 0.000 0.448 125 Q N -0.856 118.972 119.800 0.046 0.000 2.247 125 Q HA 0.134 4.477 4.340 0.005 0.000 0.211 125 Q C -0.429 175.633 176.000 0.102 0.000 0.861 125 Q CA -0.362 55.472 55.803 0.052 0.000 0.949 125 Q CB 1.172 29.927 28.738 0.028 0.000 1.115 125 Q HN 0.174 nan 8.270 nan 0.000 0.507 126 C N -1.528 117.859 119.300 0.145 0.000 2.797 126 C HA 0.640 5.103 4.460 0.005 0.000 0.306 126 C C 1.673 176.778 174.990 0.192 0.000 1.207 126 C CA -0.418 58.750 59.018 0.251 0.000 1.507 126 C CB 1.356 29.319 27.740 0.372 0.000 2.028 126 C HN 0.572 nan 8.230 nan 0.000 0.475 127 G N 0.954 109.875 108.800 0.202 0.000 2.484 127 G HA2 0.072 4.035 3.960 0.005 0.000 0.218 127 G HA3 0.072 4.035 3.960 0.005 0.000 0.218 127 G C 0.546 175.494 174.900 0.080 0.000 1.130 127 G CA 0.827 45.988 45.100 0.101 0.000 0.784 127 G HN 0.794 nan 8.290 nan 0.000 0.543 128 Q N -0.782 119.107 119.800 0.150 0.000 3.990 128 Q HA 0.485 4.828 4.340 0.005 0.000 0.175 128 Q C 0.942 177.054 176.000 0.187 0.000 0.875 128 Q CA -0.044 55.822 55.803 0.105 0.000 0.761 128 Q CB 0.692 29.425 28.738 -0.008 0.000 1.491 128 Q HN 0.123 nan 8.270 nan 0.000 0.457 129 A N 2.170 125.096 122.820 0.176 0.000 2.032 129 A HA -0.197 4.125 4.320 0.005 0.000 0.221 129 A C 1.608 179.309 177.584 0.195 0.000 1.165 129 A CA 1.467 53.627 52.037 0.205 0.000 0.645 129 A CB -0.024 19.046 19.000 0.116 0.000 0.807 129 A HN 0.620 nan 8.150 nan 0.000 0.453 130 K N -1.351 119.109 120.400 0.099 0.000 2.228 130 K HA 0.069 4.392 4.320 0.005 0.000 0.202 130 K C 0.275 176.897 176.600 0.037 0.000 1.051 130 K CA 0.269 56.593 56.287 0.062 0.000 0.960 130 K CB -0.138 32.381 32.500 0.031 0.000 0.743 130 K HN 0.374 nan 8.250 nan 0.000 0.458 131 L N 2.729 123.949 121.223 -0.005 0.000 2.391 131 L HA 0.062 4.405 4.340 0.005 0.000 0.249 131 L C -1.056 175.664 176.870 -0.249 0.000 1.308 131 L CA 0.426 55.230 54.840 -0.059 0.000 1.209 131 L CB -0.599 41.442 42.059 -0.031 0.000 1.401 131 L HN 0.088 nan 8.230 nan 0.000 0.416 132 H N 1.026 120.071 119.070 -0.041 0.000 2.961 132 H HA 0.485 5.044 4.556 0.005 0.000 0.371 132 H C -1.284 173.994 175.328 -0.084 0.000 1.190 132 H CA -0.798 55.172 56.048 -0.131 0.000 1.138 132 H CB 2.326 31.948 29.762 -0.233 0.000 1.816 132 H HN 0.149 nan 8.280 nan 0.000 0.551 133 D N 2.683 123.121 120.400 0.063 0.000 2.351 133 D HA 0.016 4.658 4.640 0.005 0.000 0.235 133 D C 0.339 176.645 176.300 0.011 0.000 1.331 133 D CA -0.489 53.524 54.000 0.022 0.000 0.959 133 D CB 0.792 41.598 40.800 0.009 0.000 1.432 133 D HN 0.257 nan 8.370 nan 0.000 0.544 134 L N 3.116 124.334 121.223 -0.007 0.000 2.046 134 L HA -0.009 4.334 4.340 0.005 0.000 0.208 134 L C 1.713 178.584 176.870 0.002 0.000 1.077 134 L CA 1.921 56.751 54.840 -0.015 0.000 0.747 134 L CB -0.123 41.915 42.059 -0.035 0.000 0.896 134 L HN 0.333 nan 8.230 nan 0.000 0.432 135 E N -0.208 119.995 120.200 0.004 0.000 2.106 135 E HA -0.110 4.243 4.350 0.005 0.000 0.192 135 E C 2.136 178.748 176.600 0.019 0.000 0.984 135 E CA 1.124 57.532 56.400 0.013 0.000 0.806 135 E CB -0.725 28.981 29.700 0.010 0.000 0.750 135 E HN 0.623 nan 8.360 nan 0.000 0.458 136 G N 1.245 110.053 108.800 0.013 0.000 2.402 136 G HA2 -0.177 3.786 3.960 0.005 0.000 0.216 136 G HA3 -0.177 3.786 3.960 0.005 0.000 0.216 136 G C 1.760 176.672 174.900 0.021 0.000 1.162 136 G CA 1.162 46.269 45.100 0.012 0.000 0.777 136 G HN 0.392 nan 8.290 nan 0.000 0.539 137 A N 0.864 123.695 122.820 0.019 0.000 1.902 137 A HA -0.001 4.322 4.320 0.005 0.000 0.217 137 A C 2.299 179.915 177.584 0.053 0.000 1.181 137 A CA 1.939 53.989 52.037 0.021 0.000 0.623 137 A CB -0.341 18.666 19.000 0.012 0.000 0.818 137 A HN 0.371 nan 8.150 nan 0.000 0.443 138 K N -0.882 119.549 120.400 0.052 0.000 2.097 138 K HA -0.132 4.191 4.320 0.005 0.000 0.206 138 K C 2.361 179.024 176.600 0.105 0.000 1.049 138 K CA 1.357 57.688 56.287 0.073 0.000 0.933 138 K CB -0.167 32.365 32.500 0.053 0.000 0.717 138 K HN 0.467 nan 8.250 nan 0.000 0.442 139 R N 0.823 121.377 120.500 0.089 0.000 2.081 139 R HA -0.104 4.239 4.340 0.005 0.000 0.235 139 R C 2.078 178.485 176.300 0.179 0.000 1.131 139 R CA 1.033 57.197 56.100 0.106 0.000 0.960 139 R CB -0.013 30.322 30.300 0.058 0.000 0.856 139 R HN 0.096 nan 8.270 nan 0.000 0.436 140 L N 0.290 121.622 121.223 0.181 0.000 2.156 140 L HA -0.093 4.250 4.340 0.005 0.000 0.208 140 L C 2.316 179.509 176.870 0.539 0.000 1.095 140 L CA 1.482 56.519 54.840 0.327 0.000 0.770 140 L CB -0.703 41.464 42.059 0.179 0.000 0.914 140 L HN 0.388 nan 8.230 nan 0.000 0.439 141 M N -1.174 118.646 119.600 0.367 0.000 2.132 141 M HA -0.176 4.306 4.480 0.005 0.000 0.263 141 M C 2.327 178.825 176.300 0.331 0.000 1.065 141 M CA 1.414 56.934 55.300 0.366 0.000 1.122 141 M CB -0.342 32.376 32.600 0.197 0.000 1.365 141 M HN 0.135 nan 8.290 nan 0.000 0.411 142 R N -0.445 120.209 120.500 0.257 0.000 2.096 142 R HA -0.161 4.182 4.340 0.005 0.000 0.235 142 R C 2.100 178.543 176.300 0.239 0.000 1.127 142 R CA 1.470 57.692 56.100 0.203 0.000 0.968 142 R CB -0.453 29.941 30.300 0.156 0.000 0.861 142 R HN 0.287 nan 8.270 nan 0.000 0.440 143 F N 0.639 120.686 119.950 0.162 0.000 2.102 143 F HA -0.262 4.267 4.527 0.004 0.000 0.298 143 F C 2.141 178.010 175.800 0.114 0.000 1.105 143 F CA 1.341 59.422 58.000 0.135 0.000 1.239 143 F CB -0.406 38.703 39.000 0.182 0.000 0.991 143 F HN 0.129 nan 8.300 nan 0.000 0.474 144 W N 1.254 122.527 121.300 -0.045 0.000 2.355 144 W HA -0.192 4.470 4.660 0.004 0.000 0.309 144 W C 1.823 178.197 176.519 -0.243 0.000 1.206 144 W CA 1.681 58.848 57.345 -0.295 0.000 1.284 144 W CB -0.731 28.572 29.460 -0.262 0.000 1.145 144 W HN 0.061 nan 8.180 nan 0.000 0.502 145 L N 1.735 123.035 121.223 0.129 0.000 2.456 145 L HA -0.179 4.164 4.340 0.005 0.000 0.224 145 L C 2.588 179.411 176.870 -0.078 0.000 1.148 145 L CA 1.381 56.249 54.840 0.046 0.000 0.825 145 L CB -0.736 41.390 42.059 0.112 0.000 0.937 145 L HN -0.006 nan 8.230 nan 0.000 0.450 146 S N -2.046 113.574 115.700 -0.133 0.000 2.562 146 S HA 0.028 4.500 4.470 0.005 0.000 0.221 146 S C 0.909 175.377 174.600 -0.221 0.000 0.975 146 S CA -0.212 57.906 58.200 -0.137 0.000 0.918 146 S CB 0.001 63.143 63.200 -0.097 0.000 0.772 146 S HN 0.272 nan 8.310 nan 0.000 0.531 147 Q N 2.106 121.696 119.800 -0.349 0.000 2.227 147 Q HA 0.394 4.737 4.340 0.005 0.000 0.245 147 Q C -0.824 175.006 176.000 -0.283 0.000 0.926 147 Q CA -0.343 55.233 55.803 -0.379 0.000 0.895 147 Q CB 0.537 28.914 28.738 -0.601 0.000 1.230 147 Q HN 0.360 nan 8.270 nan 0.000 0.450 148 D N 1.424 121.692 120.400 -0.220 0.000 2.345 148 D HA 0.005 4.648 4.640 0.005 0.000 0.247 148 D C 0.995 177.189 176.300 -0.176 0.000 1.108 148 D CA -0.077 53.828 54.000 -0.157 0.000 0.894 148 D CB 1.265 41.998 40.800 -0.113 0.000 1.203 148 D HN 0.467 nan 8.370 nan 0.000 0.430 149 K N 2.183 122.506 120.400 -0.129 0.000 2.063 149 K HA -0.208 4.115 4.320 0.005 0.000 0.208 149 K C 1.605 178.148 176.600 -0.096 0.000 1.048 149 K CA 1.469 57.689 56.287 -0.112 0.000 0.928 149 K CB 0.138 32.604 32.500 -0.057 0.000 0.713 149 K HN 0.527 nan 8.250 nan 0.000 0.442 150 E N -0.071 120.084 120.200 -0.076 0.000 2.153 150 E HA -0.210 4.143 4.350 0.005 0.000 0.194 150 E C 1.434 177.992 176.600 -0.071 0.000 0.988 150 E CA 0.971 57.337 56.400 -0.057 0.000 0.811 150 E CB -0.073 29.602 29.700 -0.042 0.000 0.746 150 E HN 0.327 nan 8.360 nan 0.000 0.466 151 E N 1.049 121.185 120.200 -0.106 0.000 2.158 151 E HA -0.008 4.345 4.350 0.005 0.000 0.191 151 E C 2.313 178.827 176.600 -0.143 0.000 0.982 151 E CA 0.443 56.773 56.400 -0.118 0.000 0.823 151 E CB -0.121 29.492 29.700 -0.145 0.000 0.766 151 E HN 0.386 nan 8.360 nan 0.000 0.468 152 L N 0.428 121.529 121.223 -0.204 0.000 2.191 152 L HA -0.112 4.231 4.340 0.005 0.000 0.212 152 L C 2.235 179.062 176.870 -0.072 0.000 1.103 152 L CA 0.671 55.369 54.840 -0.235 0.000 0.769 152 L CB -0.264 41.582 42.059 -0.353 0.000 0.908 152 L HN 0.073 nan 8.230 nan 0.000 0.438 153 L N -0.728 120.465 121.223 -0.050 0.000 2.558 153 L HA -0.020 4.323 4.340 0.005 0.000 0.225 153 L C 0.668 177.532 176.870 -0.009 0.000 1.128 153 L CA 0.386 55.224 54.840 -0.003 0.000 0.868 153 L CB -0.094 41.966 42.059 0.002 0.000 1.006 153 L HN 0.090 nan 8.230 nan 0.000 0.454 154 K N 0.413 120.794 120.400 -0.032 0.000 2.244 154 K HA 0.170 4.493 4.320 0.005 0.000 0.263 154 K C 1.029 177.562 176.600 -0.112 0.000 1.103 154 K CA -0.331 55.937 56.287 -0.033 0.000 0.966 154 K CB 1.510 33.998 32.500 -0.020 0.000 1.429 154 K HN -0.113 nan 8.250 nan 0.000 0.434 155 V N 1.730 121.500 119.914 -0.241 0.000 2.469 155 V HA -0.215 3.907 4.120 0.005 0.000 0.251 155 V C 0.896 176.449 176.094 -0.903 0.000 1.064 155 V CA 1.672 63.514 62.300 -0.763 0.000 1.066 155 V CB -0.424 30.809 31.823 -0.983 0.000 0.667 155 V HN 0.590 nan 8.190 nan 0.000 0.461 156 F N 0.006 119.850 119.950 -0.178 0.000 2.772 156 F HA 0.620 5.150 4.527 0.005 0.000 0.302 156 F C 1.243 177.009 175.800 -0.057 0.000 1.136 156 F CA 0.135 58.069 58.000 -0.110 0.000 1.322 156 F CB -0.090 38.854 39.000 -0.093 0.000 0.967 156 F HN 0.215 nan 8.300 nan 0.000 0.513 157 G N 0.000 108.820 108.800 0.034 0.000 5.446 157 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 157 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 157 G CA 0.000 45.118 45.100 0.031 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925