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 1q7y_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 0.000 174.824 174.900 -0.127 0.000 0.946 1 G CA 0.000 45.041 45.100 -0.099 0.000 0.502 2 I N -1.885 118.574 120.570 -0.185 0.000 3.468 2 I HA 0.848 5.018 4.170 0.000 0.000 0.276 2 I C 0.105 176.081 176.117 -0.236 0.000 1.182 2 I CA -0.662 60.490 61.300 -0.248 0.000 0.881 2 I CB 1.392 39.136 38.000 -0.427 0.000 1.609 2 I HN 0.403 nan 8.210 nan 0.000 0.780 3 S N -0.935 114.614 115.700 -0.251 0.000 2.556 3 S HA 0.447 4.917 4.470 0.000 0.000 0.271 3 S C -1.229 173.252 174.600 -0.198 0.000 1.135 3 S CA -0.503 57.585 58.200 -0.187 0.000 0.858 3 S CB 1.154 64.313 63.200 -0.069 0.000 1.114 3 S HN 0.446 nan 8.310 nan 0.000 0.468 4 Y N 2.156 122.435 120.300 -0.034 0.000 2.721 4 Y HA -0.004 4.546 4.550 0.000 0.000 0.329 4 Y C 1.970 177.869 175.900 -0.002 0.000 1.211 4 Y CA 0.404 58.505 58.100 0.001 0.000 1.512 4 Y CB 0.323 38.792 38.460 0.016 0.000 1.249 4 Y HN 0.801 nan 8.280 nan 0.000 0.549 5 S N 0.503 116.288 115.700 0.142 0.000 2.575 5 S HA 0.222 4.692 4.470 0.000 0.000 0.215 5 S C 0.169 174.777 174.600 0.013 0.000 0.966 5 S CA -0.180 58.067 58.200 0.079 0.000 0.911 5 S CB -0.191 63.081 63.200 0.121 0.000 0.780 5 S HN 0.270 nan 8.310 nan 0.000 0.514 6 V N 1.452 121.367 119.914 0.001 0.000 2.864 6 V HA 0.437 4.557 4.120 0.000 0.000 0.314 6 V C -0.469 175.609 176.094 -0.027 0.000 1.073 6 V CA -1.122 61.112 62.300 -0.109 0.000 0.956 6 V CB 2.020 33.632 31.823 -0.352 0.000 1.023 6 V HN 0.306 nan 8.190 nan 0.000 0.435 7 E N 1.745 121.917 120.200 -0.046 0.000 2.283 7 E HA 0.659 5.009 4.350 0.000 0.000 0.278 7 E C -0.465 176.106 176.600 -0.049 0.000 1.027 7 E CA -0.391 55.988 56.400 -0.035 0.000 0.843 7 E CB 1.707 31.391 29.700 -0.028 0.000 1.062 7 E HN 0.818 nan 8.360 nan 0.000 0.401 8 A N 3.193 125.977 122.820 -0.060 0.000 2.343 8 A HA 0.178 4.498 4.320 0.000 0.000 0.308 8 A C -0.814 176.739 177.584 -0.052 0.000 1.092 8 A CA -0.837 51.158 52.037 -0.070 0.000 0.751 8 A CB 1.098 20.024 19.000 -0.122 0.000 1.203 8 A HN 0.623 nan 8.150 nan 0.000 0.452 9 D N 4.606 124.987 120.400 -0.031 0.000 2.371 9 D HA 0.119 4.759 4.640 0.000 0.000 0.256 9 D C -1.264 175.037 176.300 0.001 0.000 1.193 9 D CA -1.339 52.655 54.000 -0.010 0.000 0.881 9 D CB 1.331 42.133 40.800 0.004 0.000 1.143 9 D HN 0.262 nan 8.370 nan 0.000 0.473 10 P HA -0.104 nan 4.420 nan 0.000 0.220 10 P C 0.471 177.836 177.300 0.107 0.000 1.148 10 P CA 0.710 63.830 63.100 0.034 0.000 0.803 10 P CB 0.494 32.205 31.700 0.019 0.000 0.782 11 D N -0.349 120.108 120.400 0.095 0.000 2.347 11 D HA -0.023 4.617 4.640 0.000 0.000 0.215 11 D C 1.171 177.607 176.300 0.227 0.000 0.976 11 D CA 1.367 55.439 54.000 0.120 0.000 0.884 11 D CB -0.043 40.790 40.800 0.055 0.000 0.915 11 D HN 0.340 nan 8.370 nan 0.000 0.526 12 T N -3.331 111.357 114.554 0.224 0.000 3.541 12 T HA 0.228 4.578 4.350 0.000 0.000 0.309 12 T C 0.043 174.748 174.700 0.007 0.000 0.973 12 T CA -0.459 61.783 62.100 0.236 0.000 0.993 12 T CB 0.427 69.365 68.868 0.117 0.000 1.206 12 T HN -0.262 nan 8.240 nan 0.000 0.489 13 T N 1.676 116.198 114.554 -0.053 0.000 3.172 13 T HA 0.719 5.069 4.350 0.000 0.000 0.320 13 T C -1.162 173.390 174.700 -0.247 0.000 1.085 13 T CA -0.329 61.649 62.100 -0.203 0.000 1.052 13 T CB 1.493 70.299 68.868 -0.104 0.000 1.107 13 T HN 0.599 nan 8.240 nan 0.000 0.458 14 A N 3.932 126.545 122.820 -0.345 0.000 2.337 14 A HA 0.887 5.207 4.320 0.000 0.000 0.329 14 A C -0.456 177.033 177.584 -0.159 0.000 1.146 14 A CA -0.708 51.192 52.037 -0.228 0.000 0.800 14 A CB 0.986 19.825 19.000 -0.270 0.000 1.220 14 A HN 0.729 nan 8.150 nan 0.000 0.472 15 K N 0.156 120.479 120.400 -0.128 0.000 2.340 15 K HA 0.847 5.167 4.320 0.000 0.000 0.244 15 K C -0.677 175.936 176.600 0.021 0.000 0.973 15 K CA -0.562 55.652 56.287 -0.121 0.000 0.828 15 K CB 2.589 34.840 32.500 -0.416 0.000 1.226 15 K HN 0.993 nan 8.250 nan 0.000 0.437 16 A N 1.543 124.454 122.820 0.153 0.000 2.601 16 A HA 0.793 5.113 4.320 0.000 0.000 0.291 16 A C -1.661 176.019 177.584 0.159 0.000 1.075 16 A CA -0.738 51.382 52.037 0.138 0.000 0.671 16 A CB 1.647 20.673 19.000 0.044 0.000 1.277 16 A HN 0.609 nan 8.150 nan 0.000 0.417 17 M N 0.761 120.389 119.600 0.045 0.000 2.471 17 M HA 0.420 4.900 4.480 0.000 0.000 0.284 17 M C -1.869 174.382 176.300 -0.082 0.000 1.203 17 M CA -0.236 55.028 55.300 -0.060 0.000 0.915 17 M CB 2.237 34.757 32.600 -0.134 0.000 1.734 17 M HN 0.634 nan 8.290 nan 0.000 0.485 18 L N 2.294 123.444 121.223 -0.121 0.000 2.334 18 L HA 0.693 5.033 4.340 0.000 0.000 0.273 18 L C -0.472 176.342 176.870 -0.093 0.000 1.013 18 L CA -0.999 53.777 54.840 -0.107 0.000 0.816 18 L CB 1.604 43.575 42.059 -0.146 0.000 1.278 18 L HN 0.553 nan 8.230 nan 0.000 0.431 19 R N 1.879 122.338 120.500 -0.068 0.000 2.532 19 R HA 0.259 4.599 4.340 0.000 0.000 0.297 19 R C -0.594 175.678 176.300 -0.047 0.000 0.984 19 R CA -0.715 55.347 56.100 -0.064 0.000 0.884 19 R CB 1.756 32.020 30.300 -0.061 0.000 1.182 19 R HN 0.670 nan 8.270 nan 0.000 0.442 20 E N 1.439 121.609 120.200 -0.049 0.000 2.328 20 E HA -0.230 4.120 4.350 0.000 0.000 0.233 20 E C -0.393 176.192 176.600 -0.025 0.000 1.219 20 E CA 0.672 57.047 56.400 -0.041 0.000 0.717 20 E CB -0.431 29.246 29.700 -0.038 0.000 1.210 20 E HN 0.197 nan 8.360 nan 0.000 0.381 21 R N 0.976 121.466 120.500 -0.016 0.000 2.401 21 R HA 0.085 4.425 4.340 0.000 0.000 0.299 21 R C 0.451 176.758 176.300 0.012 0.000 1.064 21 R CA 0.244 56.347 56.100 0.005 0.000 1.000 21 R CB 0.382 30.693 30.300 0.019 0.000 0.973 21 R HN 0.323 nan 8.270 nan 0.000 0.438 22 Q N 4.282 124.091 119.800 0.015 0.000 2.678 22 Q HA 0.223 4.563 4.340 0.000 0.000 0.222 22 Q C 0.263 176.279 176.000 0.027 0.000 1.281 22 Q CA 0.099 55.909 55.803 0.011 0.000 0.994 22 Q CB 0.267 29.011 28.738 0.010 0.000 1.452 22 Q HN 0.476 nan 8.270 nan 0.000 0.570 23 M N -2.209 117.412 119.600 0.035 0.000 2.755 23 M HA 0.484 4.964 4.480 0.000 0.000 0.273 23 M C -0.512 175.800 176.300 0.019 0.000 1.278 23 M CA -1.087 54.242 55.300 0.049 0.000 0.819 23 M CB 1.736 34.399 32.600 0.105 0.000 1.694 23 M HN 0.047 nan 8.290 nan 0.000 0.460 24 S N 0.944 116.623 115.700 -0.036 0.000 2.571 24 S HA 0.048 4.518 4.470 0.000 0.000 0.297 24 S C 0.376 174.932 174.600 -0.073 0.000 1.234 24 S CA -0.301 57.775 58.200 -0.206 0.000 1.120 24 S CB -0.448 62.316 63.200 -0.728 0.000 0.923 24 S HN 0.632 nan 8.310 nan 0.000 0.504 25 F N 5.573 125.403 119.950 -0.200 0.000 2.365 25 F HA 0.097 4.624 4.527 0.000 0.000 0.300 25 F C 1.719 177.404 175.800 -0.192 0.000 1.090 25 F CA 1.265 59.180 58.000 -0.143 0.000 1.408 25 F CB -0.151 38.768 39.000 -0.135 0.000 1.060 25 F HN 0.642 nan 8.300 nan 0.000 0.534 26 K N -0.917 119.234 120.400 -0.414 0.000 2.167 26 K HA -0.089 4.231 4.320 0.000 0.000 0.203 26 K C 1.851 178.216 176.600 -0.392 0.000 1.052 26 K CA 1.422 57.368 56.287 -0.568 0.000 0.956 26 K CB -0.316 31.771 32.500 -0.688 0.000 0.735 26 K HN 0.476 nan 8.250 nan 0.000 0.451 27 H N -0.527 118.329 119.070 -0.357 0.000 2.363 27 H HA 0.015 4.571 4.556 0.000 0.000 0.301 27 H C 2.211 177.390 175.328 -0.249 0.000 1.074 27 H CA 0.657 56.521 56.048 -0.307 0.000 1.354 27 H CB 0.303 30.023 29.762 -0.070 0.000 1.397 27 H HN 0.058 nan 8.280 nan 0.000 0.516 28 S N 1.024 116.707 115.700 -0.029 0.000 2.365 28 S HA -0.188 4.282 4.470 0.000 0.000 0.225 28 S C 1.902 176.418 174.600 -0.139 0.000 1.039 28 S CA 1.333 59.538 58.200 0.009 0.000 1.033 28 S CB -0.122 63.214 63.200 0.226 0.000 0.887 28 S HN 0.394 nan 8.310 nan 0.000 0.447 29 K N 1.474 121.692 120.400 -0.303 0.000 2.015 29 K HA -0.177 4.143 4.320 0.000 0.000 0.216 29 K C 2.484 178.946 176.600 -0.231 0.000 1.052 29 K CA 1.505 57.604 56.287 -0.314 0.000 0.937 29 K CB -0.545 31.716 32.500 -0.398 0.000 0.719 29 K HN 0.365 nan 8.250 nan 0.000 0.446 30 A N 1.690 124.362 122.820 -0.247 0.000 1.865 30 A HA -0.186 4.134 4.320 0.000 0.000 0.217 30 A C 2.228 179.718 177.584 -0.156 0.000 1.191 30 A CA 1.560 53.486 52.037 -0.185 0.000 0.623 30 A CB -0.768 18.133 19.000 -0.164 0.000 0.826 30 A HN 0.226 nan 8.150 nan 0.000 0.444 31 I N -0.336 120.102 120.570 -0.221 0.000 2.069 31 I HA -0.357 3.813 4.170 0.000 0.000 0.237 31 I C 3.030 178.961 176.117 -0.310 0.000 1.053 31 I CA 1.273 62.367 61.300 -0.343 0.000 1.311 31 I CB -0.811 36.725 38.000 -0.773 0.000 1.030 31 I HN 0.408 nan 8.210 nan 0.000 0.398 32 A N 1.089 123.745 122.820 -0.274 0.000 1.883 32 A HA -0.377 3.943 4.320 0.000 0.000 0.222 32 A C 2.430 179.971 177.584 -0.072 0.000 1.339 32 A CA 2.901 54.928 52.037 -0.016 0.000 0.692 32 A CB -1.190 17.840 19.000 0.050 0.000 0.845 32 A HN 0.481 nan 8.150 nan 0.000 0.467 33 R N -0.679 119.757 120.500 -0.107 0.000 2.119 33 R HA -0.265 4.075 4.340 0.000 0.000 0.246 33 R C 2.135 178.360 176.300 -0.126 0.000 1.146 33 R CA 2.277 58.309 56.100 -0.114 0.000 0.962 33 R CB -0.329 29.885 30.300 -0.144 0.000 0.863 33 R HN 0.588 nan 8.270 nan 0.000 0.442 34 E N 1.083 121.195 120.200 -0.145 0.000 2.023 34 E HA -0.191 4.159 4.350 0.000 0.000 0.196 34 E C 1.934 178.381 176.600 -0.255 0.000 1.003 34 E CA 2.073 58.362 56.400 -0.185 0.000 0.809 34 E CB -0.356 29.249 29.700 -0.158 0.000 0.755 34 E HN 0.634 nan 8.360 nan 0.000 0.449 35 I N -1.112 119.308 120.570 -0.250 0.000 3.001 35 I HA -0.011 4.159 4.170 0.000 0.000 0.268 35 I C 1.043 177.091 176.117 -0.114 0.000 1.267 35 I CA 0.270 61.438 61.300 -0.219 0.000 1.472 35 I CB -0.466 37.458 38.000 -0.128 0.000 1.089 35 I HN -0.113 nan 8.210 nan 0.000 0.468 36 K N 2.511 122.862 120.400 -0.082 0.000 2.472 36 K HA 0.198 4.518 4.320 0.000 0.000 0.280 36 K C 1.120 177.694 176.600 -0.044 0.000 1.028 36 K CA 1.096 57.358 56.287 -0.042 0.000 1.045 36 K CB 0.109 32.591 32.500 -0.030 0.000 0.902 36 K HN 0.530 nan 8.250 nan 0.000 0.478 37 G N 2.923 111.709 108.800 -0.024 0.000 2.195 37 G HA2 -0.258 3.702 3.960 0.000 0.000 0.246 37 G HA3 -0.258 3.702 3.960 0.000 0.000 0.246 37 G C -0.034 174.847 174.900 -0.031 0.000 0.984 37 G CA 0.248 45.334 45.100 -0.023 0.000 0.633 37 G HN 0.607 nan 8.290 nan 0.000 0.525 38 K N 0.063 120.437 120.400 -0.045 0.000 2.179 38 K HA 0.554 4.874 4.320 0.000 0.000 0.238 38 K C 0.085 176.671 176.600 -0.023 0.000 1.033 38 K CA -0.149 56.111 56.287 -0.046 0.000 0.926 38 K CB 0.540 32.992 32.500 -0.080 0.000 1.151 38 K HN 0.044 nan 8.250 nan 0.000 0.492 39 T N 0.673 115.220 114.554 -0.013 0.000 2.845 39 T HA 0.183 4.533 4.350 0.000 0.000 0.288 39 T C 1.137 175.842 174.700 0.008 0.000 0.980 39 T CA -0.201 61.898 62.100 -0.001 0.000 1.071 39 T CB 1.424 70.296 68.868 0.007 0.000 0.941 39 T HN 0.639 nan 8.240 nan 0.000 0.487 40 A N 3.435 126.260 122.820 0.009 0.000 1.958 40 A HA -0.073 4.247 4.320 0.000 0.000 0.221 40 A C 2.308 179.913 177.584 0.035 0.000 1.178 40 A CA 2.246 54.296 52.037 0.022 0.000 0.642 40 A CB -1.044 17.965 19.000 0.015 0.000 0.816 40 A HN 0.906 nan 8.150 nan 0.000 0.453 41 G N -1.282 107.537 108.800 0.032 0.000 2.572 41 G HA2 -0.020 3.940 3.960 0.000 0.000 0.216 41 G HA3 -0.020 3.940 3.960 0.000 0.000 0.216 41 G C 1.342 176.271 174.900 0.047 0.000 1.133 41 G CA 0.760 45.884 45.100 0.040 0.000 0.791 41 G HN 0.680 nan 8.290 nan 0.000 0.538 42 E N 0.278 120.502 120.200 0.040 0.000 2.190 42 E HA 0.158 4.508 4.350 0.000 0.000 0.191 42 E C 2.829 179.470 176.600 0.068 0.000 0.978 42 E CA 0.444 56.872 56.400 0.046 0.000 0.839 42 E CB 0.052 29.764 29.700 0.020 0.000 0.787 42 E HN 0.364 nan 8.360 nan 0.000 0.473 43 A N 1.191 124.041 122.820 0.050 0.000 1.841 43 A HA -0.134 4.186 4.320 0.000 0.000 0.214 43 A C 2.505 180.173 177.584 0.141 0.000 1.195 43 A CA 1.156 53.232 52.037 0.064 0.000 0.611 43 A CB -0.816 18.212 19.000 0.047 0.000 0.835 43 A HN 0.094 nan 8.150 nan 0.000 0.443 44 V N 0.883 120.863 119.914 0.111 0.000 2.324 44 V HA -0.291 3.829 4.120 0.000 0.000 0.250 44 V C 2.214 178.378 176.094 0.116 0.000 1.060 44 V CA 2.387 64.754 62.300 0.112 0.000 1.042 44 V CB -0.927 30.944 31.823 0.080 0.000 0.650 44 V HN 0.491 nan 8.190 nan 0.000 0.450 45 D N -1.263 119.203 120.400 0.110 0.000 2.117 45 D HA -0.193 4.447 4.640 0.000 0.000 0.197 45 D C 1.894 178.271 176.300 0.130 0.000 0.987 45 D CA 1.690 55.749 54.000 0.098 0.000 0.829 45 D CB -0.251 40.600 40.800 0.084 0.000 0.961 45 D HN 0.607 nan 8.370 nan 0.000 0.460 46 Y N 1.633 121.948 120.300 0.024 0.000 2.049 46 Y HA -0.205 4.345 4.550 0.000 0.000 0.277 46 Y C 2.340 178.255 175.900 0.025 0.000 1.143 46 Y CA 1.548 59.661 58.100 0.022 0.000 1.115 46 Y CB -0.534 37.936 38.460 0.016 0.000 0.975 46 Y HN -0.124 nan 8.280 nan 0.000 0.487 47 L N 0.395 121.790 121.223 0.287 0.000 2.197 47 L HA -0.271 4.069 4.340 0.000 0.000 0.215 47 L C 2.227 179.105 176.870 0.013 0.000 1.095 47 L CA 1.795 56.707 54.840 0.120 0.000 0.764 47 L CB -0.665 41.505 42.059 0.184 0.000 0.897 47 L HN 0.441 nan 8.230 nan 0.000 0.436 48 E N 0.069 120.285 120.200 0.027 0.000 2.152 48 E HA -0.133 4.217 4.350 0.000 0.000 0.192 48 E C 2.314 178.888 176.600 -0.044 0.000 0.983 48 E CA 0.946 57.349 56.400 0.004 0.000 0.818 48 E CB -0.065 29.648 29.700 0.021 0.000 0.758 48 E HN 0.533 nan 8.360 nan 0.000 0.467 49 A N 0.938 123.706 122.820 -0.087 0.000 1.970 49 A HA -0.059 4.261 4.320 0.000 0.000 0.216 49 A C 2.441 179.928 177.584 -0.161 0.000 1.170 49 A CA 0.589 52.553 52.037 -0.123 0.000 0.645 49 A CB -0.335 18.581 19.000 -0.140 0.000 0.816 49 A HN 0.078 nan 8.150 nan 0.000 0.447 50 V N 0.443 120.226 119.914 -0.219 0.000 2.307 50 V HA -0.256 3.864 4.120 0.000 0.000 0.245 50 V C 2.396 178.460 176.094 -0.050 0.000 1.045 50 V CA 2.044 64.263 62.300 -0.136 0.000 1.024 50 V CB -0.640 31.083 31.823 -0.167 0.000 0.651 50 V HN 0.584 nan 8.190 nan 0.000 0.449 51 I N 0.022 120.565 120.570 -0.045 0.000 2.361 51 I HA -0.213 3.957 4.170 0.000 0.000 0.251 51 I C 2.510 178.590 176.117 -0.062 0.000 1.133 51 I CA 1.452 62.737 61.300 -0.024 0.000 1.413 51 I CB -0.305 37.694 38.000 -0.002 0.000 1.073 51 I HN 0.321 nan 8.210 nan 0.000 0.424 52 E N 1.166 121.315 120.200 -0.085 0.000 2.274 52 E HA -0.054 4.296 4.350 0.000 0.000 0.194 52 E C 1.496 177.986 176.600 -0.183 0.000 0.996 52 E CA 0.889 57.226 56.400 -0.105 0.000 0.840 52 E CB -0.151 29.498 29.700 -0.085 0.000 0.772 52 E HN 0.436 nan 8.360 nan 0.000 0.491 53 G N 0.465 109.110 108.800 -0.257 0.000 2.132 53 G HA2 -0.223 3.737 3.960 0.000 0.000 0.228 53 G HA3 -0.223 3.737 3.960 0.000 0.000 0.228 53 G C 0.322 174.942 174.900 -0.467 0.000 1.000 53 G CA 0.443 45.210 45.100 -0.555 0.000 0.693 53 G HN 0.357 nan 8.290 nan 0.000 0.515 54 D N -0.680 119.579 120.400 -0.235 0.000 2.369 54 D HA 0.218 4.858 4.640 0.000 0.000 0.211 54 D C 0.819 177.077 176.300 -0.070 0.000 1.077 54 D CA 0.619 54.534 54.000 -0.142 0.000 0.842 54 D CB 0.798 41.538 40.800 -0.100 0.000 0.947 54 D HN 0.463 nan 8.370 nan 0.000 0.509 55 Q N 0.969 120.739 119.800 -0.050 0.000 2.271 55 Q HA 0.330 4.670 4.340 0.000 0.000 0.268 55 Q C -2.886 173.170 176.000 0.093 0.000 1.021 55 Q CA -1.721 54.059 55.803 -0.039 0.000 0.802 55 Q CB 3.415 31.998 28.738 -0.258 0.000 1.282 55 Q HN -0.128 nan 8.270 nan 0.000 0.431 56 P HA 0.295 nan 4.420 nan 0.000 0.293 56 P C -0.924 176.292 177.300 -0.141 0.000 1.291 56 P CA -0.539 62.475 63.100 -0.144 0.000 0.867 56 P CB 1.623 33.177 31.700 -0.244 0.000 1.074 57 V N 4.869 124.649 119.914 -0.223 0.000 2.385 57 V HA 0.197 4.317 4.120 0.000 0.000 0.269 57 V C -2.044 174.033 176.094 -0.028 0.000 1.043 57 V CA -1.901 60.393 62.300 -0.011 0.000 0.906 57 V CB 0.538 32.404 31.823 0.072 0.000 0.995 57 V HN 0.517 nan 8.190 nan 0.000 0.467 58 P HA 0.092 nan 4.420 nan 0.000 0.263 58 P C -0.589 176.851 177.300 0.234 0.000 1.195 58 P CA 0.459 63.612 63.100 0.089 0.000 0.762 58 P CB 0.063 31.759 31.700 -0.007 0.000 0.799 59 F N 3.555 123.503 119.950 -0.004 0.000 2.291 59 F HA 0.233 4.760 4.527 0.000 0.000 0.368 59 F C 1.394 177.205 175.800 0.018 0.000 1.085 59 F CA -0.546 57.449 58.000 -0.009 0.000 1.165 59 F CB 0.958 39.991 39.000 0.056 0.000 1.429 59 F HN 0.248 nan 8.300 nan 0.000 0.503 60 K N 1.378 121.679 120.400 -0.165 0.000 2.314 60 K HA -0.067 4.253 4.320 0.000 0.000 0.198 60 K C 1.580 178.033 176.600 -0.245 0.000 1.045 60 K CA 0.482 56.441 56.287 -0.546 0.000 0.988 60 K CB 0.359 32.211 32.500 -1.080 0.000 0.783 60 K HN 0.564 nan 8.250 nan 0.000 0.484 61 Q N -0.075 119.555 119.800 -0.283 0.000 2.462 61 Q HA 0.009 4.349 4.340 0.000 0.000 0.224 61 Q C 0.214 175.977 176.000 -0.394 0.000 0.911 61 Q CA 0.225 55.794 55.803 -0.389 0.000 0.925 61 Q CB 0.691 29.055 28.738 -0.623 0.000 1.063 61 Q HN 0.283 nan 8.270 nan 0.000 0.572 62 H N 2.225 121.250 119.070 -0.076 0.000 2.588 62 H HA 0.154 4.710 4.556 0.000 0.000 0.223 62 H C -0.409 174.971 175.328 0.087 0.000 1.804 62 H CA -0.049 55.966 56.048 -0.055 0.000 1.269 62 H CB -0.100 29.543 29.762 -0.197 0.000 1.670 62 H HN 0.432 nan 8.280 nan 0.000 0.539 63 N N -0.431 118.399 118.700 0.216 0.000 2.234 63 N HA -0.064 4.676 4.740 0.000 0.000 0.227 63 N C -0.206 175.427 175.510 0.205 0.000 1.151 63 N CA -0.392 52.829 53.050 0.285 0.000 0.865 63 N CB 0.091 38.774 38.487 0.326 0.000 1.066 63 N HN 0.037 nan 8.380 nan 0.000 0.515 64 S N -0.371 115.427 115.700 0.164 0.000 2.498 64 S HA 0.459 4.929 4.470 0.000 0.000 0.281 64 S C 1.351 176.013 174.600 0.104 0.000 1.265 64 S CA 0.040 58.309 58.200 0.116 0.000 1.071 64 S CB 0.287 63.543 63.200 0.092 0.000 0.894 64 S HN 0.663 nan 8.310 nan 0.000 0.491 65 G N 1.687 110.535 108.800 0.079 0.000 2.148 65 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 65 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 65 G C 0.021 174.959 174.900 0.062 0.000 0.981 65 G CA -0.033 45.100 45.100 0.056 0.000 0.670 65 G HN 1.037 nan 8.290 nan 0.000 0.528 66 V N 0.799 120.770 119.914 0.095 0.000 2.583 66 V HA 0.651 4.771 4.120 0.000 0.000 0.287 66 V C 1.397 177.533 176.094 0.071 0.000 1.051 66 V CA 0.071 62.419 62.300 0.079 0.000 1.010 66 V CB 1.396 33.286 31.823 0.113 0.000 0.988 66 V HN 0.673 nan 8.190 nan 0.000 0.478 67 G N 2.238 111.054 108.800 0.028 0.000 2.507 67 G HA2 0.335 4.295 3.960 0.000 0.000 0.271 67 G HA3 0.335 4.295 3.960 0.000 0.000 0.271 67 G C -0.278 174.697 174.900 0.126 0.000 1.189 67 G CA -0.421 44.693 45.100 0.024 0.000 0.859 67 G HN 0.812 nan 8.290 nan 0.000 0.542 68 H N 0.267 119.292 119.070 -0.075 0.000 2.607 68 H HA 0.268 4.824 4.556 0.000 0.000 0.367 68 H C -0.239 175.047 175.328 -0.070 0.000 1.181 68 H CA -0.271 55.722 56.048 -0.091 0.000 1.402 68 H CB 1.010 30.714 29.762 -0.097 0.000 1.474 68 H HN 0.078 nan 8.280 nan 0.000 0.596 69 K N 1.175 121.588 120.400 0.022 0.000 2.507 69 K HA 0.082 4.402 4.320 0.000 0.000 0.252 69 K C 0.659 177.263 176.600 0.007 0.000 0.943 69 K CA -0.381 55.910 56.287 0.007 0.000 0.808 69 K CB 1.950 34.420 32.500 -0.049 0.000 1.142 69 K HN 0.733 nan 8.250 nan 0.000 0.426 70 S N 1.890 117.605 115.700 0.024 0.000 2.419 70 S HA -0.163 4.307 4.470 0.000 0.000 0.235 70 S C 1.263 175.874 174.600 0.018 0.000 1.019 70 S CA 1.078 59.288 58.200 0.017 0.000 0.982 70 S CB -0.025 63.187 63.200 0.019 0.000 0.789 70 S HN 0.551 nan 8.310 nan 0.000 0.490 71 K N 0.657 121.075 120.400 0.030 0.000 2.366 71 K HA 0.215 4.535 4.320 0.000 0.000 0.198 71 K C 0.063 176.687 176.600 0.040 0.000 1.044 71 K CA 0.077 56.386 56.287 0.037 0.000 0.973 71 K CB -0.037 32.494 32.500 0.051 0.000 0.767 71 K HN 0.236 nan 8.250 nan 0.000 0.475 72 V N 2.322 122.256 119.914 0.033 0.000 2.740 72 V HA -0.045 4.075 4.120 0.000 0.000 0.303 72 V C -0.142 175.989 176.094 0.061 0.000 1.054 72 V CA -0.054 62.281 62.300 0.058 0.000 1.106 72 V CB 1.018 32.888 31.823 0.078 0.000 0.957 72 V HN 0.150 nan 8.190 nan 0.000 0.486 73 D N 2.326 122.772 120.400 0.077 0.000 2.278 73 D HA 0.571 5.211 4.640 0.000 0.000 0.245 73 D C 0.733 177.089 176.300 0.093 0.000 1.052 73 D CA 0.622 54.660 54.000 0.064 0.000 0.834 73 D CB 1.437 42.266 40.800 0.048 0.000 1.194 73 D HN 0.814 nan 8.370 nan 0.000 0.481 74 G N 2.922 111.774 108.800 0.088 0.000 2.162 74 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 74 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 74 G C -0.088 174.969 174.900 0.261 0.000 0.976 74 G CA 0.393 45.567 45.100 0.123 0.000 0.655 74 G HN 0.475 nan 8.290 nan 0.000 0.533 75 W N -0.797 120.463 121.300 -0.066 0.000 2.874 75 W HA 0.418 5.078 4.660 0.000 0.000 0.403 75 W C -0.306 176.126 176.519 -0.145 0.000 1.144 75 W CA 0.400 57.688 57.345 -0.094 0.000 1.175 75 W CB 0.610 30.025 29.460 -0.075 0.000 1.483 75 W HN 0.096 nan 8.180 nan 0.000 0.591 76 D N 0.390 120.317 120.400 -0.788 0.000 2.526 76 D HA 0.270 4.910 4.640 0.000 0.000 0.293 76 D C 0.350 176.353 176.300 -0.495 0.000 1.081 76 D CA 0.258 53.812 54.000 -0.744 0.000 0.924 76 D CB -0.241 39.786 40.800 -1.289 0.000 1.498 76 D HN 0.310 nan 8.370 nan 0.000 0.497 77 A N -0.159 122.451 122.820 -0.351 0.000 2.293 77 A HA 0.772 5.092 4.320 0.000 0.000 0.302 77 A C 0.418 178.038 177.584 0.059 0.000 1.119 77 A CA 0.159 52.184 52.037 -0.021 0.000 0.823 77 A CB 0.941 20.019 19.000 0.129 0.000 1.097 77 A HN 0.514 nan 8.150 nan 0.000 0.491 78 G N 0.349 109.042 108.800 -0.179 0.000 2.556 78 G HA2 0.553 4.513 3.960 0.000 0.000 0.294 78 G HA3 0.553 4.513 3.960 0.000 0.000 0.294 78 G C -1.119 173.271 174.900 -0.849 0.000 1.516 78 G CA -0.748 44.085 45.100 -0.444 0.000 0.824 78 G HN 0.821 nan 8.290 nan 0.000 0.535 79 R N -1.192 118.553 120.500 -1.258 0.000 2.947 79 R HA 0.560 4.900 4.340 0.000 0.000 0.253 79 R C -1.232 174.419 176.300 -1.082 0.000 1.208 79 R CA -0.940 54.399 56.100 -1.268 0.000 1.012 79 R CB 1.644 31.278 30.300 -1.109 0.000 1.267 79 R HN 0.529 nan 8.270 nan 0.000 0.473 80 Y N 0.051 120.172 120.300 -0.300 0.000 2.726 80 Y HA 0.317 4.867 4.550 0.000 0.000 0.367 80 Y C -2.041 173.765 175.900 -0.156 0.000 1.038 80 Y CA -2.079 55.905 58.100 -0.194 0.000 1.174 80 Y CB 0.817 39.188 38.460 -0.150 0.000 1.265 80 Y HN 0.209 nan 8.280 nan 0.000 0.622 81 P HA -0.014 nan 4.420 nan 0.000 0.252 81 P C 0.611 177.927 177.300 0.026 0.000 1.694 81 P CA 0.276 63.314 63.100 -0.102 0.000 1.163 81 P CB 0.075 31.667 31.700 -0.180 0.000 1.934 82 E N 2.209 122.441 120.200 0.053 0.000 2.110 82 E HA -0.246 4.104 4.350 0.000 0.000 0.193 82 E C 1.680 178.333 176.600 0.090 0.000 0.988 82 E CA 0.997 57.434 56.400 0.063 0.000 0.804 82 E CB -0.261 29.469 29.700 0.050 0.000 0.745 82 E HN 0.214 nan 8.360 nan 0.000 0.458 83 K N 0.748 121.215 120.400 0.113 0.000 2.002 83 K HA -0.127 4.193 4.320 0.000 0.000 0.209 83 K C 2.261 178.959 176.600 0.163 0.000 1.048 83 K CA 1.421 57.785 56.287 0.128 0.000 0.930 83 K CB -0.325 32.257 32.500 0.137 0.000 0.714 83 K HN 0.222 nan 8.250 nan 0.000 0.438 84 A N 0.465 123.404 122.820 0.198 0.000 1.930 84 A HA -0.107 4.213 4.320 0.000 0.000 0.217 84 A C 2.104 179.843 177.584 0.259 0.000 1.175 84 A CA 1.956 54.143 52.037 0.250 0.000 0.627 84 A CB -0.537 18.604 19.000 0.235 0.000 0.815 84 A HN 0.371 nan 8.150 nan 0.000 0.443 85 S N -0.213 115.571 115.700 0.140 0.000 2.419 85 S HA -0.121 4.349 4.470 0.000 0.000 0.233 85 S C 1.824 176.543 174.600 0.198 0.000 1.016 85 S CA 1.522 59.800 58.200 0.129 0.000 0.974 85 S CB -0.153 63.089 63.200 0.070 0.000 0.786 85 S HN 0.636 nan 8.310 nan 0.000 0.492 86 K N 1.330 121.831 120.400 0.169 0.000 2.116 86 K HA 0.150 4.470 4.320 0.000 0.000 0.203 86 K C 2.274 178.968 176.600 0.157 0.000 1.052 86 K CA 0.950 57.321 56.287 0.140 0.000 0.952 86 K CB -0.203 32.358 32.500 0.102 0.000 0.729 86 K HN 0.313 nan 8.250 nan 0.000 0.446 87 A N 0.242 123.183 122.820 0.201 0.000 2.066 87 A HA -0.059 4.261 4.320 0.000 0.000 0.218 87 A C 1.601 179.255 177.584 0.117 0.000 1.157 87 A CA 0.953 53.076 52.037 0.144 0.000 0.670 87 A CB -0.389 18.701 19.000 0.150 0.000 0.804 87 A HN 0.155 nan 8.150 nan 0.000 0.453 88 F N -0.378 119.607 119.950 0.057 0.000 2.416 88 F HA 0.127 4.654 4.527 0.000 0.000 0.296 88 F C 1.918 177.748 175.800 0.050 0.000 1.099 88 F CA 0.527 58.559 58.000 0.054 0.000 1.427 88 F CB -0.175 38.864 39.000 0.065 0.000 1.079 88 F HN 0.097 nan 8.300 nan 0.000 0.536 89 L N -0.570 120.774 121.223 0.201 0.000 2.141 89 L HA -0.188 4.152 4.340 0.000 0.000 0.209 89 L C 1.858 178.771 176.870 0.073 0.000 1.094 89 L CA 1.077 55.994 54.840 0.127 0.000 0.763 89 L CB -0.482 41.644 42.059 0.110 0.000 0.908 89 L HN 0.010 nan 8.230 nan 0.000 0.437 90 D N -0.167 120.266 120.400 0.054 0.000 2.123 90 D HA -0.150 4.490 4.640 0.000 0.000 0.200 90 D C 1.957 178.255 176.300 -0.003 0.000 0.976 90 D CA 0.834 54.847 54.000 0.022 0.000 0.831 90 D CB -0.023 40.786 40.800 0.014 0.000 0.974 90 D HN 0.067 nan 8.370 nan 0.000 0.469 91 L N 0.619 121.820 121.223 -0.038 0.000 1.961 91 L HA -0.129 4.211 4.340 0.000 0.000 0.210 91 L C 2.204 179.061 176.870 -0.021 0.000 1.072 91 L CA 1.551 56.347 54.840 -0.072 0.000 0.749 91 L CB -0.864 41.079 42.059 -0.194 0.000 0.889 91 L HN 0.014 nan 8.230 nan 0.000 0.432 92 L N -0.301 120.928 121.223 0.010 0.000 2.051 92 L HA -0.300 4.040 4.340 0.000 0.000 0.214 92 L C 2.620 179.506 176.870 0.027 0.000 1.076 92 L CA 2.004 56.862 54.840 0.031 0.000 0.758 92 L CB -0.804 41.295 42.059 0.067 0.000 0.890 92 L HN 0.493 nan 8.230 nan 0.000 0.433 93 E N 0.251 120.469 120.200 0.030 0.000 2.118 93 E HA -0.292 4.058 4.350 0.000 0.000 0.195 93 E C 1.901 178.513 176.600 0.020 0.000 0.992 93 E CA 1.680 58.096 56.400 0.028 0.000 0.804 93 E CB 0.006 29.722 29.700 0.027 0.000 0.741 93 E HN 0.469 nan 8.360 nan 0.000 0.458 94 N N -0.163 118.544 118.700 0.012 0.000 2.092 94 N HA -0.111 4.629 4.740 0.000 0.000 0.189 94 N C 1.696 177.214 175.510 0.013 0.000 1.040 94 N CA 1.780 54.834 53.050 0.008 0.000 0.845 94 N CB -0.264 38.223 38.487 -0.000 0.000 1.017 94 N HN 0.192 nan 8.380 nan 0.000 0.426 95 A N -0.070 122.756 122.820 0.010 0.000 1.972 95 A HA -0.058 4.262 4.320 0.000 0.000 0.219 95 A C 2.216 179.804 177.584 0.006 0.000 1.169 95 A CA 1.439 53.478 52.037 0.005 0.000 0.635 95 A CB -0.735 18.263 19.000 -0.004 0.000 0.810 95 A HN 0.228 nan 8.150 nan 0.000 0.446 96 V N -0.494 119.430 119.914 0.017 0.000 2.871 96 V HA -0.067 4.053 4.120 0.000 0.000 0.256 96 V C 2.566 178.690 176.094 0.050 0.000 1.082 96 V CA 1.512 63.829 62.300 0.028 0.000 1.105 96 V CB -0.824 31.019 31.823 0.033 0.000 0.713 96 V HN 0.607 nan 8.190 nan 0.000 0.473 97 G N 0.071 108.898 108.800 0.045 0.000 2.494 97 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 97 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 97 G C 1.293 176.242 174.900 0.082 0.000 1.140 97 G CA 0.615 45.748 45.100 0.054 0.000 0.801 97 G HN 0.617 nan 8.290 nan 0.000 0.536 98 N N 0.660 119.404 118.700 0.074 0.000 2.333 98 N HA 0.111 4.851 4.740 0.000 0.000 0.178 98 N C 2.499 178.109 175.510 0.167 0.000 1.018 98 N CA 0.521 53.636 53.050 0.108 0.000 0.882 98 N CB -0.003 38.522 38.487 0.063 0.000 0.984 98 N HN 0.292 nan 8.380 nan 0.000 0.434 99 A N 1.687 124.582 122.820 0.125 0.000 1.877 99 A HA -0.173 4.147 4.320 0.000 0.000 0.216 99 A C 1.707 179.504 177.584 0.354 0.000 1.186 99 A CA 1.484 53.635 52.037 0.191 0.000 0.620 99 A CB -0.318 18.696 19.000 0.023 0.000 0.822 99 A HN 0.100 nan 8.150 nan 0.000 0.443 100 D N -1.108 119.421 120.400 0.215 0.000 2.097 100 D HA -0.159 4.481 4.640 0.000 0.000 0.195 100 D C 1.537 177.935 176.300 0.164 0.000 0.989 100 D CA 1.690 55.793 54.000 0.173 0.000 0.827 100 D CB -0.562 40.314 40.800 0.125 0.000 0.966 100 D HN 0.683 nan 8.370 nan 0.000 0.456 101 H N 0.240 119.359 119.070 0.081 0.000 2.568 101 H HA 0.070 4.626 4.556 0.000 0.000 0.275 101 H C 1.042 176.403 175.328 0.055 0.000 1.028 101 H CA 0.838 56.918 56.048 0.053 0.000 1.173 101 H CB 0.032 29.822 29.762 0.047 0.000 1.335 101 H HN 0.102 nan 8.280 nan 0.000 0.614 102 Q N -1.509 118.340 119.800 0.081 0.000 2.164 102 Q HA 0.211 4.551 4.340 0.000 0.000 0.226 102 Q C 0.972 176.847 176.000 -0.209 0.000 0.813 102 Q CA 0.272 56.077 55.803 0.003 0.000 0.978 102 Q CB 1.367 30.273 28.738 0.280 0.000 1.149 102 Q HN 0.596 nan 8.270 nan 0.000 0.489 103 G N 0.569 109.285 108.800 -0.139 0.000 2.175 103 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 103 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 103 G C -0.090 174.670 174.900 -0.234 0.000 0.982 103 G CA -0.133 44.836 45.100 -0.219 0.000 0.641 103 G HN 0.228 nan 8.290 nan 0.000 0.527 104 F N 0.670 120.618 119.950 -0.003 0.000 2.362 104 F HA 0.599 5.126 4.527 0.000 0.000 0.311 104 F C 0.766 176.571 175.800 0.009 0.000 1.161 104 F CA -0.817 57.184 58.000 0.003 0.000 1.085 104 F CB 0.528 39.531 39.000 0.005 0.000 1.311 104 F HN -0.070 nan 8.300 nan 0.000 0.524 105 D N 0.557 121.114 120.400 0.261 0.000 2.563 105 D HA 0.205 4.845 4.640 0.000 0.000 0.222 105 D C 1.264 177.635 176.300 0.119 0.000 1.145 105 D CA 0.023 54.108 54.000 0.141 0.000 1.001 105 D CB 0.290 41.150 40.800 0.099 0.000 1.049 105 D HN 0.597 nan 8.370 nan 0.000 0.515 106 G N 2.775 111.644 108.800 0.115 0.000 2.802 106 G HA2 -0.398 3.562 3.960 0.000 0.000 0.222 106 G HA3 -0.398 3.562 3.960 0.000 0.000 0.222 106 G C 1.221 176.140 174.900 0.032 0.000 1.248 106 G CA 1.167 46.303 45.100 0.060 0.000 0.787 106 G HN 0.585 nan 8.290 nan 0.000 0.643 107 E N 0.738 120.962 120.200 0.039 0.000 2.114 107 E HA -0.141 4.209 4.350 0.000 0.000 0.199 107 E C 2.648 179.264 176.600 0.026 0.000 1.008 107 E CA 1.013 57.432 56.400 0.032 0.000 0.810 107 E CB -0.309 29.413 29.700 0.036 0.000 0.739 107 E HN 0.467 nan 8.360 nan 0.000 0.456 108 A N 0.685 123.525 122.820 0.032 0.000 2.235 108 A HA 0.059 4.379 4.320 0.000 0.000 0.208 108 A C 1.018 178.612 177.584 0.016 0.000 1.172 108 A CA 0.047 52.100 52.037 0.027 0.000 0.786 108 A CB -0.312 18.709 19.000 0.034 0.000 0.804 108 A HN 0.118 nan 8.150 nan 0.000 0.479 109 M N 1.009 120.610 119.600 0.002 0.000 2.217 109 M HA 0.122 4.602 4.480 0.000 0.000 0.354 109 M C 0.023 176.307 176.300 -0.027 0.000 1.225 109 M CA 0.148 55.430 55.300 -0.030 0.000 1.137 109 M CB 0.893 33.438 32.600 -0.091 0.000 1.576 109 M HN 0.165 nan 8.290 nan 0.000 0.461 110 T N 3.875 118.413 114.554 -0.027 0.000 2.898 110 T HA 0.273 4.623 4.350 0.000 0.000 0.301 110 T C 0.315 175.002 174.700 -0.021 0.000 1.049 110 T CA -0.149 61.940 62.100 -0.019 0.000 1.095 110 T CB 0.320 69.180 68.868 -0.013 0.000 0.976 110 T HN 0.467 nan 8.240 nan 0.000 0.539 111 I N 3.357 123.922 120.570 -0.009 0.000 2.224 111 I HA 0.139 4.309 4.170 0.000 0.000 0.293 111 I C 1.701 177.830 176.117 0.020 0.000 1.155 111 I CA -0.122 61.179 61.300 0.003 0.000 1.297 111 I CB 0.305 38.308 38.000 0.004 0.000 1.487 111 I HN 0.704 nan 8.210 nan 0.000 0.564 112 K N 4.406 124.824 120.400 0.029 0.000 2.032 112 K HA -0.151 4.169 4.320 0.000 0.000 0.209 112 K C 0.557 177.241 176.600 0.139 0.000 1.048 112 K CA 1.504 57.825 56.287 0.057 0.000 0.927 112 K CB 0.210 32.734 32.500 0.040 0.000 0.712 112 K HN 0.545 nan 8.250 nan 0.000 0.441 113 H N -1.083 117.998 119.070 0.018 0.000 3.026 113 H HA 0.323 4.879 4.556 0.000 0.000 0.352 113 H C -2.169 173.200 175.328 0.068 0.000 1.090 113 H CA -0.766 55.308 56.048 0.043 0.000 1.268 113 H CB 2.034 31.830 29.762 0.056 0.000 1.816 113 H HN -0.023 nan 8.280 nan 0.000 0.518 114 V N 4.324 124.038 119.914 -0.333 0.000 2.655 114 V HA 0.797 4.917 4.120 0.000 0.000 0.301 114 V C -1.702 174.232 176.094 -0.267 0.000 1.082 114 V CA 0.208 62.362 62.300 -0.242 0.000 0.899 114 V CB 1.106 32.922 31.823 -0.012 0.000 1.014 114 V HN 0.962 nan 8.190 nan 0.000 0.429 115 A N 5.239 127.940 122.820 -0.197 0.000 2.547 115 A HA 1.008 5.328 4.320 0.000 0.000 0.297 115 A C -0.552 177.126 177.584 0.157 0.000 1.056 115 A CA -0.093 51.931 52.037 -0.022 0.000 0.688 115 A CB 1.880 20.895 19.000 0.025 0.000 1.282 115 A HN 2.131 nan 8.150 nan 0.000 0.400 116 A N 1.145 124.045 122.820 0.132 0.000 2.306 116 A HA 0.858 5.178 4.320 0.000 0.000 0.330 116 A C -0.812 176.901 177.584 0.215 0.000 1.146 116 A CA -0.362 51.851 52.037 0.294 0.000 0.827 116 A CB 0.541 19.752 19.000 0.351 0.000 1.178 116 A HN 1.014 nan 8.150 nan 0.000 0.490 117 H N 0.083 119.285 119.070 0.220 0.000 2.856 117 H HA 0.389 4.945 4.556 0.000 0.000 0.355 117 H C -0.662 174.454 175.328 -0.354 0.000 1.079 117 H CA -0.640 55.412 56.048 0.007 0.000 1.240 117 H CB 1.545 31.288 29.762 -0.031 0.000 1.701 117 H HN 0.663 nan 8.280 nan 0.000 0.527 118 K N 2.724 122.636 120.400 -0.814 0.000 2.310 118 K HA 0.215 4.535 4.320 0.000 0.000 0.290 118 K C -0.092 176.291 176.600 -0.361 0.000 1.077 118 K CA -0.141 55.634 56.287 -0.855 0.000 0.922 118 K CB 0.439 32.207 32.500 -1.220 0.000 1.057 118 K HN 0.446 nan 8.250 nan 0.000 0.479 119 V N 3.207 122.983 119.914 -0.230 0.000 3.649 119 V HA 0.209 4.329 4.120 0.000 0.000 0.275 119 V C 0.879 176.902 176.094 -0.118 0.000 1.281 119 V CA 0.786 63.002 62.300 -0.140 0.000 1.143 119 V CB -0.122 31.638 31.823 -0.105 0.000 0.892 119 V HN 1.060 nan 8.190 nan 0.000 0.441 120 G N -0.136 108.583 108.800 -0.135 0.000 2.351 120 G HA2 0.313 4.273 3.960 0.000 0.000 0.279 120 G HA3 0.313 4.273 3.960 0.000 0.000 0.279 120 G C -1.656 173.187 174.900 -0.095 0.000 1.297 120 G CA -0.654 44.387 45.100 -0.098 0.000 0.886 120 G HN 0.125 nan 8.290 nan 0.000 0.493 121 E N -0.058 120.103 120.200 -0.065 0.000 2.311 121 E HA 0.281 4.631 4.350 0.000 0.000 0.281 121 E C -0.953 175.628 176.600 -0.033 0.000 0.905 121 E CA -0.588 55.779 56.400 -0.055 0.000 0.778 121 E CB 2.604 32.272 29.700 -0.053 0.000 1.240 121 E HN 0.544 nan 8.360 nan 0.000 0.410 122 Q N 3.107 122.893 119.800 -0.024 0.000 2.296 122 Q HA 0.069 4.409 4.340 0.000 0.000 0.263 122 Q C -0.645 175.360 176.000 0.007 0.000 1.026 122 Q CA 0.101 55.901 55.803 -0.005 0.000 0.912 122 Q CB 0.674 29.414 28.738 0.003 0.000 1.198 122 Q HN 0.427 nan 8.270 nan 0.000 0.407 123 Q N 2.220 122.027 119.800 0.013 0.000 2.286 123 Q HA 0.439 4.779 4.340 0.000 0.000 0.257 123 Q C -0.282 175.751 176.000 0.055 0.000 0.941 123 Q CA -0.126 55.694 55.803 0.028 0.000 0.912 123 Q CB 1.498 30.248 28.738 0.020 0.000 1.192 123 Q HN 0.770 nan 8.270 nan 0.000 0.410 124 G N 1.573 110.429 108.800 0.094 0.000 2.630 124 G HA2 0.684 4.644 3.960 0.000 0.000 0.296 124 G HA3 0.684 4.644 3.960 0.000 0.000 0.296 124 G C -1.367 173.631 174.900 0.162 0.000 1.285 124 G CA -0.563 44.623 45.100 0.143 0.000 0.958 124 G HN 0.382 nan 8.290 nan 0.000 0.479 125 R N -0.467 120.110 120.500 0.128 0.000 2.574 125 R HA 0.575 4.915 4.340 0.000 0.000 0.288 125 R C -1.082 175.217 176.300 -0.002 0.000 1.004 125 R CA -0.871 55.282 56.100 0.088 0.000 0.895 125 R CB 1.757 32.080 30.300 0.038 0.000 1.191 125 R HN 0.434 nan 8.270 nan 0.000 0.444 126 K N 4.840 125.231 120.400 -0.015 0.000 2.389 126 K HA 0.506 4.826 4.320 0.000 0.000 0.261 126 K C -2.574 173.940 176.600 -0.144 0.000 1.014 126 K CA -2.256 53.894 56.287 -0.228 0.000 0.920 126 K CB 1.310 33.530 32.500 -0.467 0.000 1.149 126 K HN 0.286 nan 8.250 nan 0.000 0.444 127 P HA 0.014 nan 4.420 nan 0.000 0.267 127 P C -0.634 176.613 177.300 -0.087 0.000 1.195 127 P CA 0.006 63.052 63.100 -0.091 0.000 0.773 127 P CB 0.560 32.205 31.700 -0.093 0.000 0.837 128 R N 0.680 121.151 120.500 -0.048 0.000 2.885 128 R HA 0.730 5.070 4.340 0.000 0.000 0.260 128 R C -0.610 175.676 176.300 -0.023 0.000 1.107 128 R CA -1.164 54.917 56.100 -0.033 0.000 0.978 128 R CB 1.215 31.512 30.300 -0.005 0.000 1.227 128 R HN 0.488 nan 8.270 nan 0.000 0.473 129 A N 1.115 123.927 122.820 -0.014 0.000 2.425 129 A HA 0.398 4.718 4.320 0.000 0.000 0.242 129 A C 0.327 177.907 177.584 -0.005 0.000 1.077 129 A CA 0.054 52.085 52.037 -0.010 0.000 0.781 129 A CB 0.037 19.035 19.000 -0.004 0.000 1.020 129 A HN 0.758 nan 8.150 nan 0.000 0.494 130 M N -0.034 119.562 119.600 -0.006 0.000 2.705 130 M HA -0.171 4.309 4.480 0.000 0.000 0.213 130 M C 0.995 177.293 176.300 -0.004 0.000 0.480 130 M CA 1.185 56.483 55.300 -0.003 0.000 0.656 130 M CB -2.713 29.888 32.600 0.001 0.000 2.443 130 M HN 2.435 nan 8.290 nan 0.000 0.703 131 G N 0.257 109.053 108.800 -0.008 0.000 2.186 131 G HA2 -0.344 3.616 3.960 0.000 0.000 0.266 131 G HA3 -0.344 3.616 3.960 0.000 0.000 0.266 131 G C 0.310 175.206 174.900 -0.007 0.000 0.982 131 G CA 1.202 46.297 45.100 -0.008 0.000 0.670 131 G HN 0.823 nan 8.290 nan 0.000 0.533 132 R N 0.271 120.769 120.500 -0.005 0.000 2.643 132 R HA 0.807 5.148 4.340 0.000 0.000 0.272 132 R C -0.080 176.218 176.300 -0.003 0.000 0.995 132 R CA 0.178 56.278 56.100 -0.001 0.000 1.032 132 R CB 1.430 31.733 30.300 0.005 0.000 1.126 132 R HN 0.661 nan 8.270 nan 0.000 0.505 133 A N 1.130 123.951 122.820 0.003 0.000 2.386 133 A HA 0.650 4.970 4.320 0.000 0.000 0.308 133 A C -0.969 176.632 177.584 0.028 0.000 1.128 133 A CA -0.448 51.591 52.037 0.003 0.000 0.789 133 A CB 1.632 20.630 19.000 -0.003 0.000 1.325 133 A HN 0.916 nan 8.150 nan 0.000 0.437 134 S N -0.367 115.363 115.700 0.050 0.000 2.685 134 S HA 0.818 5.288 4.470 0.000 0.000 0.282 134 S C 0.009 174.689 174.600 0.134 0.000 1.159 134 S CA -0.144 58.107 58.200 0.085 0.000 0.833 134 S CB 0.966 64.226 63.200 0.099 0.000 1.151 134 S HN 2.239 nan 8.310 nan 0.000 0.485 135 A N 0.771 123.670 122.820 0.131 0.000 2.448 135 A HA 0.468 4.788 4.320 0.000 0.000 0.239 135 A C -0.313 177.445 177.584 0.289 0.000 1.080 135 A CA -0.211 51.916 52.037 0.151 0.000 0.779 135 A CB -0.047 19.000 19.000 0.079 0.000 1.026 135 A HN 1.131 nan 8.150 nan 0.000 0.499 136 W N 3.126 124.424 121.300 -0.004 0.000 1.824 136 W HA 0.168 4.828 4.660 0.000 0.000 0.304 136 W C -1.396 175.119 176.519 -0.005 0.000 1.021 136 W CA -0.748 56.596 57.345 -0.003 0.000 1.088 136 W CB 0.494 29.954 29.460 -0.000 0.000 1.089 136 W HN 0.857 nan 8.180 nan 0.000 0.296 137 N N 1.221 119.878 118.700 -0.072 0.000 2.502 137 N HA 0.536 5.276 4.740 0.000 0.000 0.280 137 N C -0.620 174.827 175.510 -0.105 0.000 1.223 137 N CA -0.317 52.703 53.050 -0.051 0.000 0.966 137 N CB 1.685 40.152 38.487 -0.033 0.000 1.203 137 N HN -0.063 nan 8.380 nan 0.000 0.565 138 S N 0.573 116.240 115.700 -0.057 0.000 2.532 138 S HA 0.584 5.054 4.470 0.000 0.000 0.299 138 S C -2.681 171.884 174.600 -0.059 0.000 1.105 138 S CA -1.049 57.115 58.200 -0.060 0.000 1.018 138 S CB 2.333 65.519 63.200 -0.024 0.000 1.021 138 S HN 0.330 nan 8.310 nan 0.000 0.483 139 P HA 0.416 nan 4.420 nan 0.000 0.279 139 P C -1.198 176.066 177.300 -0.061 0.000 1.252 139 P CA -0.688 62.365 63.100 -0.078 0.000 0.811 139 P CB 0.474 32.131 31.700 -0.071 0.000 1.035 140 Q N 0.263 120.012 119.800 -0.085 0.000 2.310 140 Q HA 0.532 4.872 4.340 0.000 0.000 0.270 140 Q C -1.258 174.685 176.000 -0.096 0.000 1.025 140 Q CA -0.813 54.950 55.803 -0.067 0.000 0.772 140 Q CB 2.003 30.703 28.738 -0.064 0.000 1.253 140 Q HN 0.129 nan 8.270 nan 0.000 0.450 141 V N 1.996 121.884 119.914 -0.043 0.000 2.513 141 V HA 0.406 4.526 4.120 0.000 0.000 0.299 141 V C -0.619 175.468 176.094 -0.012 0.000 1.035 141 V CA -0.743 61.546 62.300 -0.018 0.000 0.889 141 V CB 2.038 33.929 31.823 0.115 0.000 0.988 141 V HN 0.688 nan 8.190 nan 0.000 0.440 142 D N 1.737 122.131 120.400 -0.009 0.000 2.228 142 D HA 0.742 5.382 4.640 0.000 0.000 0.247 142 D C -0.967 175.343 176.300 0.017 0.000 0.995 142 D CA -0.024 53.954 54.000 -0.037 0.000 0.903 142 D CB 2.223 42.976 40.800 -0.078 0.000 1.205 142 D HN 0.441 nan 8.370 nan 0.000 0.459 143 V N 0.868 120.743 119.914 -0.064 0.000 2.969 143 V HA 0.459 4.579 4.120 0.000 0.000 0.304 143 V C -1.855 174.161 176.094 -0.129 0.000 1.192 143 V CA -0.693 61.572 62.300 -0.059 0.000 0.962 143 V CB 2.035 33.752 31.823 -0.176 0.000 1.045 143 V HN 0.647 nan 8.190 nan 0.000 0.428 144 E N 5.919 126.065 120.200 -0.089 0.000 2.187 144 E HA 0.712 5.062 4.350 0.000 0.000 0.268 144 E C -1.461 175.138 176.600 -0.002 0.000 0.896 144 E CA -0.935 55.424 56.400 -0.068 0.000 0.766 144 E CB 2.669 32.310 29.700 -0.099 0.000 1.142 144 E HN 0.513 nan 8.360 nan 0.000 0.408 145 L N 3.719 125.003 121.223 0.102 0.000 2.410 145 L HA 0.554 4.894 4.340 0.000 0.000 0.270 145 L C -1.663 175.276 176.870 0.115 0.000 0.983 145 L CA -0.809 54.069 54.840 0.064 0.000 0.822 145 L CB 1.639 43.706 42.059 0.014 0.000 1.285 145 L HN 0.753 nan 8.230 nan 0.000 0.409 146 I N 6.207 126.829 120.570 0.086 0.000 2.439 146 I HA 0.350 4.520 4.170 0.000 0.000 0.283 146 I C -0.685 175.428 176.117 -0.007 0.000 1.023 146 I CA -0.487 60.834 61.300 0.036 0.000 1.100 146 I CB 1.673 39.726 38.000 0.089 0.000 1.238 146 I HN 0.496 nan 8.210 nan 0.000 0.445 147 L N 5.753 126.932 121.223 -0.072 0.000 2.399 147 L HA 0.562 4.902 4.340 0.000 0.000 0.265 147 L C 0.006 176.786 176.870 -0.149 0.000 1.089 147 L CA -0.265 54.512 54.840 -0.104 0.000 0.802 147 L CB 1.343 43.316 42.059 -0.144 0.000 1.180 147 L HN 0.591 nan 8.230 nan 0.000 0.454 148 E N 0.434 120.554 120.200 -0.134 0.000 2.372 148 E HA 0.229 4.579 4.350 0.000 0.000 0.279 148 E C -1.466 175.077 176.600 -0.095 0.000 0.946 148 E CA -0.703 55.621 56.400 -0.126 0.000 0.769 148 E CB 1.744 31.408 29.700 -0.060 0.000 1.230 148 E HN 0.528 nan 8.360 nan 0.000 0.442 149 E N 3.167 123.330 120.200 -0.062 0.000 2.384 149 E HA 0.147 4.497 4.350 0.000 0.000 0.266 149 E C -2.003 174.609 176.600 0.020 0.000 1.012 149 E CA -1.297 55.114 56.400 0.018 0.000 0.901 149 E CB 0.388 30.160 29.700 0.119 0.000 0.967 149 E HN 0.330 nan 8.360 nan 0.000 0.435 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.111 63.100 0.018 0.000 0.800 150 P CB 0.000 31.714 31.700 0.023 0.000 0.726