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 3ccj_1_R 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 0.000 174.820 174.900 -0.133 0.000 0.946 1 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 2 I N -2.196 118.260 120.570 -0.189 0.000 2.947 2 I HA 0.897 5.067 4.170 0.000 0.000 0.314 2 I C -0.253 175.710 176.117 -0.257 0.000 1.028 2 I CA -0.899 60.252 61.300 -0.247 0.000 1.077 2 I CB 2.169 39.918 38.000 -0.419 0.000 1.274 2 I HN 0.373 nan 8.210 nan 0.000 0.485 3 S N 1.012 116.568 115.700 -0.239 0.000 2.548 3 S HA 0.475 4.945 4.470 0.000 0.000 0.286 3 S C -1.095 173.393 174.600 -0.187 0.000 1.098 3 S CA -0.461 57.607 58.200 -0.220 0.000 0.930 3 S CB 1.154 64.302 63.200 -0.087 0.000 1.070 3 S HN 0.480 nan 8.310 nan 0.000 0.480 4 Y N 2.291 122.574 120.300 -0.029 0.000 2.847 4 Y HA -0.120 4.430 4.550 0.000 0.000 0.370 4 Y C 1.997 177.897 175.900 0.001 0.000 1.335 4 Y CA 0.235 58.339 58.100 0.007 0.000 1.693 4 Y CB -0.223 38.245 38.460 0.013 0.000 1.209 4 Y HN 0.775 nan 8.280 nan 0.000 0.517 5 S N 0.706 116.497 115.700 0.151 0.000 2.603 5 S HA 0.124 4.594 4.470 0.000 0.000 0.229 5 S C 0.304 174.907 174.600 0.004 0.000 0.972 5 S CA -0.078 58.174 58.200 0.088 0.000 0.935 5 S CB -0.184 63.108 63.200 0.153 0.000 0.769 5 S HN 0.276 nan 8.310 nan 0.000 0.536 6 V N 1.387 121.286 119.914 -0.024 0.000 2.823 6 V HA 0.374 4.494 4.120 0.000 0.000 0.312 6 V C -0.371 175.691 176.094 -0.053 0.000 1.072 6 V CA -1.052 61.166 62.300 -0.137 0.000 0.937 6 V CB 2.090 33.664 31.823 -0.415 0.000 1.013 6 V HN 0.289 nan 8.190 nan 0.000 0.430 7 E N 2.350 122.515 120.200 -0.057 0.000 2.313 7 E HA 0.608 4.958 4.350 0.000 0.000 0.276 7 E C -0.355 176.210 176.600 -0.058 0.000 1.031 7 E CA -0.216 56.158 56.400 -0.042 0.000 0.857 7 E CB 1.691 31.372 29.700 -0.030 0.000 1.040 7 E HN 0.788 nan 8.360 nan 0.000 0.408 8 A N 3.304 126.081 122.820 -0.072 0.000 2.375 8 A HA 0.214 4.534 4.320 0.000 0.000 0.295 8 A C -0.959 176.586 177.584 -0.066 0.000 1.066 8 A CA -0.878 51.110 52.037 -0.081 0.000 0.722 8 A CB 1.143 20.060 19.000 -0.137 0.000 1.206 8 A HN 0.652 nan 8.150 nan 0.000 0.435 9 D N 4.567 124.946 120.400 -0.034 0.000 2.358 9 D HA 0.278 4.918 4.640 0.000 0.000 0.258 9 D C -0.731 175.569 176.300 0.000 0.000 1.223 9 D CA -1.275 52.719 54.000 -0.010 0.000 0.886 9 D CB 1.125 41.931 40.800 0.009 0.000 1.120 9 D HN 0.237 nan 8.370 nan 0.000 0.482 10 P HA -0.209 nan 4.420 nan 0.000 0.215 10 P C 0.592 177.969 177.300 0.128 0.000 1.157 10 P CA 1.294 64.404 63.100 0.016 0.000 0.874 10 P CB 0.198 31.907 31.700 0.015 0.000 0.790 11 D N -0.406 120.074 120.400 0.133 0.000 2.228 11 D HA -0.109 4.531 4.640 0.000 0.000 0.203 11 D C 1.082 177.564 176.300 0.303 0.000 0.988 11 D CA 1.904 56.012 54.000 0.180 0.000 0.864 11 D CB -0.398 40.446 40.800 0.073 0.000 0.928 11 D HN 0.346 nan 8.370 nan 0.000 0.469 12 T N -3.661 111.063 114.554 0.283 0.000 3.533 12 T HA 0.419 4.769 4.350 0.000 0.000 0.275 12 T C -0.041 174.809 174.700 0.250 0.000 1.000 12 T CA -0.653 61.660 62.100 0.356 0.000 1.015 12 T CB 0.732 69.694 68.868 0.157 0.000 1.153 12 T HN -0.137 nan 8.240 nan 0.000 0.504 13 T N 0.551 115.146 114.554 0.068 0.000 2.711 13 T HA 0.765 5.115 4.350 0.000 0.000 0.302 13 T C -2.079 172.333 174.700 -0.479 0.000 1.373 13 T CA -0.088 61.902 62.100 -0.182 0.000 1.000 13 T CB 1.563 70.369 68.868 -0.103 0.000 1.483 13 T HN 0.870 nan 8.240 nan 0.000 0.499 14 A N 2.059 124.668 122.820 -0.351 0.000 2.491 14 A HA 0.706 5.026 4.320 0.000 0.000 0.293 14 A C -1.109 176.344 177.584 -0.219 0.000 1.047 14 A CA -0.746 51.088 52.037 -0.337 0.000 0.735 14 A CB 1.226 19.992 19.000 -0.388 0.000 1.281 14 A HN 0.659 nan 8.150 nan 0.000 0.398 15 K N 0.544 120.813 120.400 -0.219 0.000 2.168 15 K HA 0.906 5.226 4.320 0.000 0.000 0.239 15 K C -0.174 176.419 176.600 -0.012 0.000 0.999 15 K CA -0.277 55.876 56.287 -0.223 0.000 0.900 15 K CB 2.108 34.281 32.500 -0.544 0.000 1.111 15 K HN 1.341 nan 8.250 nan 0.000 0.452 16 A N 1.082 124.007 122.820 0.175 0.000 2.590 16 A HA 0.617 4.937 4.320 0.000 0.000 0.294 16 A C -1.551 176.154 177.584 0.202 0.000 1.046 16 A CA -0.735 51.401 52.037 0.166 0.000 0.684 16 A CB 1.265 20.304 19.000 0.066 0.000 1.279 16 A HN 0.604 nan 8.150 nan 0.000 0.415 17 M N 0.589 120.227 119.600 0.062 0.000 2.721 17 M HA 0.592 5.072 4.480 0.000 0.000 0.271 17 M C -1.847 174.404 176.300 -0.081 0.000 1.259 17 M CA -0.481 54.790 55.300 -0.048 0.000 0.835 17 M CB 2.408 34.915 32.600 -0.155 0.000 1.689 17 M HN 0.610 nan 8.290 nan 0.000 0.470 18 L N 1.712 122.862 121.223 -0.121 0.000 2.410 18 L HA 0.585 4.925 4.340 0.000 0.000 0.270 18 L C -1.007 175.798 176.870 -0.110 0.000 0.983 18 L CA -0.970 53.798 54.840 -0.121 0.000 0.822 18 L CB 1.896 43.850 42.059 -0.175 0.000 1.285 18 L HN 0.562 nan 8.230 nan 0.000 0.409 19 R N 2.778 123.226 120.500 -0.087 0.000 2.387 19 R HA 0.294 4.634 4.340 0.000 0.000 0.314 19 R C 0.044 176.306 176.300 -0.064 0.000 0.958 19 R CA -0.596 55.456 56.100 -0.080 0.000 0.846 19 R CB 1.290 31.547 30.300 -0.072 0.000 1.147 19 R HN 0.655 nan 8.270 nan 0.000 0.447 20 E N 0.766 120.926 120.200 -0.066 0.000 2.735 20 E HA -0.253 4.097 4.350 0.000 0.000 0.261 20 E C -0.317 176.257 176.600 -0.043 0.000 1.137 20 E CA 0.774 57.140 56.400 -0.056 0.000 0.754 20 E CB -0.468 29.203 29.700 -0.048 0.000 1.352 20 E HN 0.291 nan 8.360 nan 0.000 0.430 21 R N 1.123 121.598 120.500 -0.042 0.000 2.502 21 R HA 0.017 4.357 4.340 0.000 0.000 0.292 21 R C 0.371 176.664 176.300 -0.011 0.000 0.998 21 R CA 0.597 56.682 56.100 -0.025 0.000 1.056 21 R CB 0.200 30.482 30.300 -0.030 0.000 0.939 21 R HN 0.322 nan 8.270 nan 0.000 0.411 22 Q N 4.232 124.029 119.800 -0.004 0.000 2.472 22 Q HA 0.244 4.584 4.340 0.000 0.000 0.227 22 Q C 0.066 176.073 176.000 0.012 0.000 1.156 22 Q CA 0.138 55.939 55.803 -0.002 0.000 0.924 22 Q CB 0.435 29.172 28.738 -0.002 0.000 1.354 22 Q HN 0.476 nan 8.270 nan 0.000 0.525 23 M N -1.557 118.054 119.600 0.018 0.000 2.880 23 M HA 0.432 4.912 4.480 0.000 0.000 0.269 23 M C -0.759 175.546 176.300 0.009 0.000 1.248 23 M CA -1.080 54.239 55.300 0.032 0.000 0.821 23 M CB 1.566 34.216 32.600 0.083 0.000 1.650 23 M HN 0.095 nan 8.290 nan 0.000 0.479 24 S N 0.881 116.546 115.700 -0.058 0.000 2.466 24 S HA 0.134 4.604 4.470 0.000 0.000 0.286 24 S C 0.453 175.042 174.600 -0.018 0.000 1.221 24 S CA -0.395 57.688 58.200 -0.195 0.000 1.091 24 S CB -0.248 62.498 63.200 -0.757 0.000 0.956 24 S HN 0.626 nan 8.310 nan 0.000 0.501 25 F N 5.961 125.826 119.950 -0.141 0.000 2.095 25 F HA -0.042 4.485 4.527 0.000 0.000 0.298 25 F C 1.902 177.647 175.800 -0.091 0.000 1.104 25 F CA 1.755 59.709 58.000 -0.077 0.000 1.232 25 F CB -0.495 38.452 39.000 -0.089 0.000 0.987 25 F HN 0.686 nan 8.300 nan 0.000 0.475 26 K N -0.842 119.375 120.400 -0.306 0.000 2.211 26 K HA -0.213 4.107 4.320 0.000 0.000 0.204 26 K C 1.911 178.381 176.600 -0.217 0.000 1.047 26 K CA 1.834 57.838 56.287 -0.471 0.000 0.935 26 K CB -0.522 31.562 32.500 -0.694 0.000 0.728 26 K HN 0.557 nan 8.250 nan 0.000 0.452 27 H N -0.695 118.228 119.070 -0.244 0.000 2.448 27 H HA 0.057 4.613 4.556 0.000 0.000 0.292 27 H C 2.142 177.343 175.328 -0.211 0.000 1.035 27 H CA 0.423 56.329 56.048 -0.236 0.000 1.349 27 H CB 0.434 30.175 29.762 -0.035 0.000 1.425 27 H HN 0.100 nan 8.280 nan 0.000 0.539 28 S N 0.943 116.669 115.700 0.044 0.000 2.368 28 S HA -0.124 4.346 4.470 0.000 0.000 0.225 28 S C 1.864 176.414 174.600 -0.084 0.000 1.030 28 S CA 0.995 59.282 58.200 0.144 0.000 0.999 28 S CB -0.018 63.425 63.200 0.404 0.000 0.844 28 S HN 0.373 nan 8.310 nan 0.000 0.459 29 K N 1.697 121.931 120.400 -0.276 0.000 1.987 29 K HA -0.131 4.189 4.320 0.000 0.000 0.216 29 K C 2.516 178.962 176.600 -0.258 0.000 1.051 29 K CA 1.451 57.554 56.287 -0.306 0.000 0.942 29 K CB -0.522 31.748 32.500 -0.384 0.000 0.722 29 K HN 0.337 nan 8.250 nan 0.000 0.444 30 A N 1.611 124.249 122.820 -0.303 0.000 1.865 30 A HA -0.192 4.128 4.320 0.000 0.000 0.217 30 A C 2.207 179.640 177.584 -0.253 0.000 1.191 30 A CA 1.650 53.508 52.037 -0.299 0.000 0.623 30 A CB -0.802 17.927 19.000 -0.452 0.000 0.826 30 A HN 0.246 nan 8.150 nan 0.000 0.444 31 I N -0.380 119.991 120.570 -0.331 0.000 2.264 31 I HA -0.297 3.873 4.170 0.000 0.000 0.248 31 I C 2.949 178.784 176.117 -0.471 0.000 1.111 31 I CA 0.981 62.024 61.300 -0.427 0.000 1.382 31 I CB -0.485 37.048 38.000 -0.778 0.000 1.060 31 I HN 0.404 nan 8.210 nan 0.000 0.418 32 A N 1.120 123.675 122.820 -0.442 0.000 1.828 32 A HA -0.261 4.059 4.320 0.000 0.000 0.215 32 A C 2.434 179.948 177.584 -0.117 0.000 1.203 32 A CA 1.899 53.850 52.037 -0.144 0.000 0.614 32 A CB -0.897 18.131 19.000 0.048 0.000 0.844 32 A HN 0.343 nan 8.150 nan 0.000 0.445 33 R N -0.401 120.019 120.500 -0.134 0.000 2.190 33 R HA -0.313 4.027 4.340 0.000 0.000 0.255 33 R C 2.052 178.277 176.300 -0.127 0.000 1.143 33 R CA 2.497 58.520 56.100 -0.129 0.000 0.965 33 R CB -0.354 29.847 30.300 -0.165 0.000 0.889 33 R HN 0.571 nan 8.270 nan 0.000 0.448 34 E N 0.811 120.927 120.200 -0.139 0.000 2.028 34 E HA -0.147 4.203 4.350 0.000 0.000 0.191 34 E C 1.915 178.405 176.600 -0.183 0.000 0.988 34 E CA 1.796 58.103 56.400 -0.155 0.000 0.799 34 E CB -0.294 29.341 29.700 -0.108 0.000 0.755 34 E HN 0.659 nan 8.360 nan 0.000 0.447 35 I N -1.403 119.092 120.570 -0.125 0.000 3.334 35 I HA 0.058 4.228 4.170 0.000 0.000 0.282 35 I C 0.814 176.904 176.117 -0.044 0.000 1.313 35 I CA 0.135 61.386 61.300 -0.081 0.000 1.396 35 I CB -0.272 37.743 38.000 0.026 0.000 1.054 35 I HN -0.141 nan 8.210 nan 0.000 0.495 36 K N 1.974 122.345 120.400 -0.048 0.000 2.401 36 K HA 0.310 4.630 4.320 0.000 0.000 0.278 36 K C 1.208 177.791 176.600 -0.028 0.000 1.018 36 K CA 1.038 57.313 56.287 -0.021 0.000 0.981 36 K CB 0.472 32.959 32.500 -0.021 0.000 0.933 36 K HN 0.459 nan 8.250 nan 0.000 0.477 37 G N 3.329 112.126 108.800 -0.005 0.000 2.336 37 G HA2 -0.280 3.680 3.960 0.000 0.000 0.233 37 G HA3 -0.280 3.680 3.960 0.000 0.000 0.233 37 G C -0.232 174.661 174.900 -0.011 0.000 1.053 37 G CA -0.002 45.093 45.100 -0.008 0.000 0.625 37 G HN 0.601 nan 8.290 nan 0.000 0.511 38 K N 1.676 122.062 120.400 -0.025 0.000 2.414 38 K HA 0.377 4.697 4.320 0.000 0.000 0.272 38 K C 0.475 177.081 176.600 0.010 0.000 0.993 38 K CA 0.355 56.629 56.287 -0.022 0.000 0.964 38 K CB 0.338 32.810 32.500 -0.046 0.000 0.925 38 K HN 0.168 nan 8.250 nan 0.000 0.487 39 T N 2.097 116.660 114.554 0.015 0.000 2.928 39 T HA -0.009 4.341 4.350 0.000 0.000 0.305 39 T C 1.573 176.298 174.700 0.042 0.000 1.035 39 T CA 0.221 62.339 62.100 0.030 0.000 1.145 39 T CB 1.027 69.913 68.868 0.030 0.000 0.963 39 T HN 0.696 nan 8.240 nan 0.000 0.545 40 A N 3.889 126.737 122.820 0.047 0.000 1.940 40 A HA -0.134 4.186 4.320 0.000 0.000 0.221 40 A C 2.442 180.063 177.584 0.062 0.000 1.190 40 A CA 2.377 54.447 52.037 0.055 0.000 0.647 40 A CB -1.271 17.759 19.000 0.050 0.000 0.821 40 A HN 0.941 nan 8.150 nan 0.000 0.457 41 G N -1.174 107.659 108.800 0.056 0.000 2.394 41 G HA2 -0.115 3.845 3.960 0.000 0.000 0.214 41 G HA3 -0.115 3.845 3.960 0.000 0.000 0.214 41 G C 1.399 176.338 174.900 0.065 0.000 1.176 41 G CA 0.828 45.963 45.100 0.057 0.000 0.786 41 G HN 0.642 nan 8.290 nan 0.000 0.533 42 E N 0.586 120.821 120.200 0.057 0.000 2.070 42 E HA -0.168 4.182 4.350 0.000 0.000 0.197 42 E C 2.900 179.558 176.600 0.097 0.000 1.004 42 E CA 1.002 57.439 56.400 0.061 0.000 0.805 42 E CB -0.207 29.512 29.700 0.033 0.000 0.744 42 E HN 0.402 nan 8.360 nan 0.000 0.451 43 A N 0.773 123.649 122.820 0.092 0.000 1.902 43 A HA -0.155 4.166 4.320 0.000 0.000 0.217 43 A C 2.495 180.185 177.584 0.175 0.000 1.181 43 A CA 1.258 53.378 52.037 0.139 0.000 0.623 43 A CB -0.625 18.439 19.000 0.107 0.000 0.818 43 A HN 0.122 nan 8.150 nan 0.000 0.443 44 V N 0.442 120.430 119.914 0.124 0.000 2.261 44 V HA -0.250 3.870 4.120 0.000 0.000 0.246 44 V C 2.263 178.417 176.094 0.100 0.000 1.047 44 V CA 2.297 64.660 62.300 0.106 0.000 1.015 44 V CB -0.752 31.118 31.823 0.079 0.000 0.642 44 V HN 0.523 nan 8.190 nan 0.000 0.446 45 D N -1.278 119.182 120.400 0.100 0.000 2.182 45 D HA -0.210 4.430 4.640 0.000 0.000 0.201 45 D C 1.943 178.311 176.300 0.114 0.000 0.986 45 D CA 1.551 55.605 54.000 0.089 0.000 0.847 45 D CB -0.081 40.768 40.800 0.081 0.000 0.942 45 D HN 0.590 nan 8.370 nan 0.000 0.467 46 Y N 1.631 121.948 120.300 0.029 0.000 2.114 46 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 46 Y C 2.254 178.175 175.900 0.034 0.000 1.143 46 Y CA 1.321 59.438 58.100 0.028 0.000 1.135 46 Y CB -0.605 37.866 38.460 0.018 0.000 0.980 46 Y HN -0.102 nan 8.280 nan 0.000 0.499 47 L N 0.083 121.263 121.223 -0.071 0.000 2.017 47 L HA -0.224 4.116 4.340 0.000 0.000 0.208 47 L C 2.371 179.175 176.870 -0.110 0.000 1.073 47 L CA 1.903 56.650 54.840 -0.154 0.000 0.745 47 L CB -0.732 41.340 42.059 0.020 0.000 0.894 47 L HN 0.239 nan 8.230 nan 0.000 0.432 48 E N 0.124 120.304 120.200 -0.033 0.000 2.219 48 E HA -0.244 4.106 4.350 0.000 0.000 0.198 48 E C 2.147 178.719 176.600 -0.048 0.000 0.998 48 E CA 1.125 57.513 56.400 -0.020 0.000 0.818 48 E CB -0.124 29.581 29.700 0.008 0.000 0.741 48 E HN 0.547 nan 8.360 nan 0.000 0.477 49 A N 0.525 123.296 122.820 -0.082 0.000 1.935 49 A HA -0.030 4.290 4.320 0.000 0.000 0.214 49 A C 2.426 179.940 177.584 -0.118 0.000 1.178 49 A CA 0.407 52.394 52.037 -0.084 0.000 0.640 49 A CB -0.186 18.783 19.000 -0.052 0.000 0.825 49 A HN 0.088 nan 8.150 nan 0.000 0.447 50 V N 0.689 120.477 119.914 -0.210 0.000 2.295 50 V HA -0.275 3.845 4.120 0.000 0.000 0.246 50 V C 2.400 178.471 176.094 -0.038 0.000 1.049 50 V CA 2.036 64.260 62.300 -0.126 0.000 1.024 50 V CB -0.791 30.870 31.823 -0.270 0.000 0.648 50 V HN 0.568 nan 8.190 nan 0.000 0.447 51 I N 0.011 120.545 120.570 -0.061 0.000 2.264 51 I HA -0.258 3.912 4.170 0.000 0.000 0.248 51 I C 2.530 178.613 176.117 -0.057 0.000 1.111 51 I CA 1.648 62.930 61.300 -0.031 0.000 1.382 51 I CB -0.306 37.683 38.000 -0.018 0.000 1.060 51 I HN 0.323 nan 8.210 nan 0.000 0.418 52 E N 0.793 120.945 120.200 -0.079 0.000 2.285 52 E HA 0.004 4.354 4.350 0.000 0.000 0.194 52 E C 1.264 177.754 176.600 -0.182 0.000 0.997 52 E CA 0.792 57.132 56.400 -0.100 0.000 0.845 52 E CB 0.007 29.662 29.700 -0.076 0.000 0.782 52 E HN 0.445 nan 8.360 nan 0.000 0.491 53 G N 0.660 109.301 108.800 -0.266 0.000 2.203 53 G HA2 -0.221 3.739 3.960 0.000 0.000 0.231 53 G HA3 -0.221 3.739 3.960 0.000 0.000 0.231 53 G C 0.308 174.904 174.900 -0.508 0.000 1.058 53 G CA 0.407 45.122 45.100 -0.641 0.000 0.781 53 G HN 0.273 nan 8.290 nan 0.000 0.496 54 D N -0.810 119.464 120.400 -0.211 0.000 2.470 54 D HA 0.182 4.822 4.640 0.000 0.000 0.238 54 D C 1.064 177.403 176.300 0.064 0.000 1.054 54 D CA 0.704 54.659 54.000 -0.074 0.000 0.896 54 D CB 0.474 41.247 40.800 -0.045 0.000 1.118 54 D HN 0.493 nan 8.370 nan 0.000 0.497 55 Q N 1.168 121.043 119.800 0.125 0.000 2.303 55 Q HA 0.299 4.639 4.340 0.000 0.000 0.267 55 Q C -2.683 173.462 176.000 0.242 0.000 1.011 55 Q CA -1.985 53.931 55.803 0.188 0.000 0.740 55 Q CB 2.920 31.746 28.738 0.146 0.000 1.250 55 Q HN -0.103 nan 8.270 nan 0.000 0.458 56 P HA 0.009 nan 4.420 nan 0.000 0.271 56 P C -0.652 176.645 177.300 -0.005 0.000 1.216 56 P CA -0.151 62.846 63.100 -0.172 0.000 0.776 56 P CB 1.129 32.628 31.700 -0.335 0.000 0.881 57 V N 6.147 126.035 119.914 -0.042 0.000 2.432 57 V HA 0.167 4.287 4.120 0.000 0.000 0.271 57 V C -1.930 174.312 176.094 0.245 0.000 1.046 57 V CA -1.794 60.613 62.300 0.179 0.000 0.945 57 V CB 0.646 32.591 31.823 0.203 0.000 0.992 57 V HN 0.527 nan 8.190 nan 0.000 0.471 58 P HA 0.072 nan 4.420 nan 0.000 0.264 58 P C -0.429 177.107 177.300 0.394 0.000 1.193 58 P CA 0.438 63.705 63.100 0.278 0.000 0.763 58 P CB 0.129 31.908 31.700 0.131 0.000 0.810 59 F N 2.739 122.775 119.950 0.144 0.000 2.701 59 F HA 0.214 4.741 4.527 0.000 0.000 0.315 59 F C 1.442 177.365 175.800 0.204 0.000 1.277 59 F CA -0.357 57.710 58.000 0.113 0.000 1.180 59 F CB 0.257 39.318 39.000 0.103 0.000 1.273 59 F HN 0.224 nan 8.300 nan 0.000 0.532 60 K N -0.191 120.216 120.400 0.012 0.000 2.152 60 K HA -0.210 4.110 4.320 0.000 0.000 0.206 60 K C 1.887 178.366 176.600 -0.201 0.000 1.048 60 K CA 1.116 57.160 56.287 -0.404 0.000 0.933 60 K CB 0.090 31.956 32.500 -1.055 0.000 0.721 60 K HN 0.501 nan 8.250 nan 0.000 0.447 61 Q N -0.176 119.481 119.800 -0.239 0.000 2.274 61 Q HA -0.015 4.325 4.340 0.000 0.000 0.198 61 Q C 0.286 176.079 176.000 -0.345 0.000 0.955 61 Q CA 0.583 56.171 55.803 -0.358 0.000 0.859 61 Q CB 0.680 29.073 28.738 -0.575 0.000 0.956 61 Q HN 0.428 nan 8.270 nan 0.000 0.516 62 H N 1.642 120.700 119.070 -0.019 0.000 2.565 62 H HA 0.126 4.682 4.556 0.000 0.000 0.231 62 H C -0.237 175.207 175.328 0.193 0.000 1.692 62 H CA -0.075 56.000 56.048 0.045 0.000 1.269 62 H CB -0.295 29.451 29.762 -0.027 0.000 1.615 62 H HN 0.366 nan 8.280 nan 0.000 0.554 63 N N -0.361 118.506 118.700 0.279 0.000 2.214 63 N HA -0.070 4.670 4.740 0.000 0.000 0.214 63 N C 0.100 175.732 175.510 0.204 0.000 1.132 63 N CA -0.384 52.851 53.050 0.308 0.000 0.856 63 N CB 0.136 38.836 38.487 0.355 0.000 1.020 63 N HN 0.105 nan 8.380 nan 0.000 0.509 64 S N -0.589 115.215 115.700 0.174 0.000 2.525 64 S HA 0.416 4.886 4.470 0.000 0.000 0.285 64 S C 1.410 176.065 174.600 0.091 0.000 1.283 64 S CA 0.009 58.279 58.200 0.116 0.000 1.072 64 S CB 0.325 63.585 63.200 0.101 0.000 0.867 64 S HN 0.670 nan 8.310 nan 0.000 0.492 65 G N 1.675 110.509 108.800 0.055 0.000 2.180 65 G HA2 -0.244 3.716 3.960 0.000 0.000 0.263 65 G HA3 -0.244 3.716 3.960 0.000 0.000 0.263 65 G C 0.065 174.971 174.900 0.010 0.000 0.989 65 G CA 0.181 45.295 45.100 0.024 0.000 0.692 65 G HN 1.169 nan 8.290 nan 0.000 0.526 66 V N 0.889 120.821 119.914 0.030 0.000 2.498 66 V HA 0.638 4.758 4.120 0.000 0.000 0.279 66 V C 1.369 177.442 176.094 -0.035 0.000 1.048 66 V CA -0.123 62.172 62.300 -0.007 0.000 0.967 66 V CB 1.322 33.151 31.823 0.011 0.000 0.988 66 V HN 0.646 nan 8.190 nan 0.000 0.473 67 G N 2.745 111.496 108.800 -0.081 0.000 2.483 67 G HA2 0.233 4.193 3.960 0.000 0.000 0.248 67 G HA3 0.233 4.193 3.960 0.000 0.000 0.248 67 G C -0.236 174.644 174.900 -0.034 0.000 1.248 67 G CA -0.327 44.703 45.100 -0.117 0.000 0.838 67 G HN 0.852 nan 8.290 nan 0.000 0.566 68 H N 1.139 120.136 119.070 -0.122 0.000 2.815 68 H HA 0.173 4.729 4.556 0.000 0.000 0.350 68 H C 0.024 175.287 175.328 -0.109 0.000 1.080 68 H CA -0.260 55.703 56.048 -0.142 0.000 1.433 68 H CB 0.965 30.640 29.762 -0.145 0.000 1.432 68 H HN 0.105 nan 8.280 nan 0.000 0.592 69 K N 1.615 122.022 120.400 0.011 0.000 2.221 69 K HA 0.104 4.424 4.320 0.000 0.000 0.258 69 K C 0.879 177.482 176.600 0.005 0.000 0.944 69 K CA -0.442 55.842 56.287 -0.006 0.000 0.823 69 K CB 1.998 34.458 32.500 -0.067 0.000 1.113 69 K HN 0.720 nan 8.250 nan 0.000 0.431 70 S N 2.148 117.863 115.700 0.024 0.000 2.355 70 S HA -0.117 4.353 4.470 0.000 0.000 0.222 70 S C 1.354 175.970 174.600 0.027 0.000 1.031 70 S CA 0.832 59.044 58.200 0.021 0.000 0.993 70 S CB -0.119 63.096 63.200 0.024 0.000 0.859 70 S HN 0.552 nan 8.310 nan 0.000 0.453 71 K N 1.112 121.540 120.400 0.047 0.000 2.442 71 K HA 0.079 4.399 4.320 0.000 0.000 0.199 71 K C 0.118 176.754 176.600 0.060 0.000 1.044 71 K CA 0.293 56.616 56.287 0.060 0.000 0.941 71 K CB -0.477 32.076 32.500 0.089 0.000 0.759 71 K HN 0.284 nan 8.250 nan 0.000 0.472 72 V N 1.651 121.593 119.914 0.046 0.000 2.924 72 V HA -0.015 4.105 4.120 0.000 0.000 0.305 72 V C -0.144 175.985 176.094 0.058 0.000 1.073 72 V CA -0.120 62.218 62.300 0.064 0.000 1.098 72 V CB 1.196 33.058 31.823 0.065 0.000 1.000 72 V HN 0.126 nan 8.190 nan 0.000 0.484 73 D N 1.240 121.686 120.400 0.076 0.000 2.629 73 D HA 0.576 5.216 4.640 0.000 0.000 0.250 73 D C 0.587 176.941 176.300 0.090 0.000 1.126 73 D CA 0.591 54.627 54.000 0.060 0.000 0.852 73 D CB 1.406 42.230 40.800 0.038 0.000 1.335 73 D HN 0.874 nan 8.370 nan 0.000 0.518 74 G N 3.180 112.029 108.800 0.082 0.000 2.168 74 G HA2 -0.264 3.696 3.960 0.000 0.000 0.263 74 G HA3 -0.264 3.696 3.960 0.000 0.000 0.263 74 G C -0.259 174.792 174.900 0.252 0.000 0.977 74 G CA 0.289 45.456 45.100 0.112 0.000 0.659 74 G HN 0.479 nan 8.290 nan 0.000 0.533 75 W N -0.299 120.960 121.300 -0.067 0.000 3.042 75 W HA 0.417 5.077 4.660 0.000 0.000 0.342 75 W C 0.083 176.521 176.519 -0.136 0.000 1.240 75 W CA 0.091 57.383 57.345 -0.088 0.000 1.166 75 W CB 1.173 30.596 29.460 -0.063 0.000 1.469 75 W HN 0.079 nan 8.180 nan 0.000 0.579 76 D N 1.221 120.914 120.400 -1.179 0.000 2.490 76 D HA 0.195 4.835 4.640 0.000 0.000 0.244 76 D C 0.544 176.438 176.300 -0.676 0.000 0.979 76 D CA 0.399 53.781 54.000 -1.030 0.000 0.924 76 D CB -0.480 39.399 40.800 -1.534 0.000 1.075 76 D HN 0.255 nan 8.370 nan 0.000 0.488 77 A N -0.349 122.094 122.820 -0.628 0.000 2.303 77 A HA 0.742 5.062 4.320 0.000 0.000 0.317 77 A C 0.319 177.944 177.584 0.069 0.000 1.149 77 A CA 0.094 52.066 52.037 -0.110 0.000 0.822 77 A CB 1.346 20.366 19.000 0.033 0.000 1.131 77 A HN 0.459 nan 8.150 nan 0.000 0.493 78 G N 0.271 109.003 108.800 -0.112 0.000 2.576 78 G HA2 0.617 4.577 3.960 0.000 0.000 0.290 78 G HA3 0.617 4.577 3.960 0.000 0.000 0.290 78 G C -1.116 173.337 174.900 -0.745 0.000 1.442 78 G CA -0.697 44.246 45.100 -0.263 0.000 0.792 78 G HN 0.811 nan 8.290 nan 0.000 0.491 79 R N -1.621 118.214 120.500 -1.108 0.000 2.929 79 R HA 0.451 4.791 4.340 0.000 0.000 0.259 79 R C -1.498 174.207 176.300 -0.993 0.000 1.141 79 R CA -0.906 54.488 56.100 -1.176 0.000 0.991 79 R CB 1.581 31.103 30.300 -1.297 0.000 1.287 79 R HN 0.511 nan 8.270 nan 0.000 0.450 80 Y N 1.225 121.383 120.300 -0.237 0.000 2.837 80 Y HA 0.283 4.833 4.550 0.000 0.000 0.356 80 Y C -1.931 173.911 175.900 -0.096 0.000 1.035 80 Y CA -1.936 56.086 58.100 -0.130 0.000 1.165 80 Y CB 0.916 39.312 38.460 -0.107 0.000 1.147 80 Y HN 0.141 nan 8.280 nan 0.000 0.628 81 P HA 0.054 nan 4.420 nan 0.000 0.268 81 P C 0.235 177.586 177.300 0.085 0.000 1.541 81 P CA 0.034 63.136 63.100 0.003 0.000 1.093 81 P CB 0.800 32.415 31.700 -0.142 0.000 1.551 82 E N 3.230 123.490 120.200 0.100 0.000 2.072 82 E HA -0.203 4.147 4.350 0.000 0.000 0.190 82 E C 1.763 178.426 176.600 0.104 0.000 0.982 82 E CA 0.653 57.103 56.400 0.083 0.000 0.803 82 E CB -0.224 29.513 29.700 0.062 0.000 0.755 82 E HN 0.227 nan 8.360 nan 0.000 0.453 83 K N 0.855 121.333 120.400 0.131 0.000 2.009 83 K HA -0.171 4.149 4.320 0.000 0.000 0.210 83 K C 2.249 178.944 176.600 0.159 0.000 1.049 83 K CA 1.572 57.936 56.287 0.129 0.000 0.929 83 K CB -0.327 32.249 32.500 0.127 0.000 0.714 83 K HN 0.221 nan 8.250 nan 0.000 0.440 84 A N 0.476 123.425 122.820 0.215 0.000 1.873 84 A HA -0.111 4.209 4.320 0.000 0.000 0.215 84 A C 2.185 179.963 177.584 0.324 0.000 1.186 84 A CA 1.925 54.137 52.037 0.292 0.000 0.616 84 A CB -0.717 18.479 19.000 0.326 0.000 0.823 84 A HN 0.377 nan 8.150 nan 0.000 0.442 85 S N -0.069 115.741 115.700 0.183 0.000 2.380 85 S HA -0.223 4.247 4.470 0.000 0.000 0.229 85 S C 1.949 176.654 174.600 0.175 0.000 1.043 85 S CA 1.918 60.195 58.200 0.128 0.000 1.038 85 S CB -0.280 62.942 63.200 0.036 0.000 0.872 85 S HN 0.638 nan 8.310 nan 0.000 0.456 86 K N 1.054 121.539 120.400 0.142 0.000 2.057 86 K HA 0.020 4.340 4.320 0.000 0.000 0.206 86 K C 2.445 179.119 176.600 0.123 0.000 1.050 86 K CA 1.095 57.449 56.287 0.112 0.000 0.935 86 K CB -0.307 32.242 32.500 0.081 0.000 0.715 86 K HN 0.341 nan 8.250 nan 0.000 0.439 87 A N 0.930 123.839 122.820 0.149 0.000 1.877 87 A HA -0.145 4.175 4.320 0.000 0.000 0.216 87 A C 1.906 179.525 177.584 0.057 0.000 1.186 87 A CA 1.285 53.372 52.037 0.083 0.000 0.620 87 A CB -0.774 18.269 19.000 0.072 0.000 0.822 87 A HN 0.208 nan 8.150 nan 0.000 0.443 88 F N -0.059 119.919 119.950 0.047 0.000 2.333 88 F HA -0.074 4.453 4.527 0.000 0.000 0.300 88 F C 2.025 177.852 175.800 0.045 0.000 1.083 88 F CA 0.988 59.017 58.000 0.049 0.000 1.395 88 F CB -0.177 38.858 39.000 0.058 0.000 1.056 88 F HN 0.121 nan 8.300 nan 0.000 0.529 89 L N -0.769 120.573 121.223 0.199 0.000 2.131 89 L HA -0.160 4.180 4.340 0.000 0.000 0.206 89 L C 1.942 178.857 176.870 0.076 0.000 1.087 89 L CA 0.989 55.905 54.840 0.126 0.000 0.767 89 L CB -0.522 41.596 42.059 0.097 0.000 0.917 89 L HN -0.000 nan 8.230 nan 0.000 0.441 90 D N 0.051 120.482 120.400 0.053 0.000 2.218 90 D HA -0.168 4.472 4.640 0.000 0.000 0.204 90 D C 2.005 178.309 176.300 0.007 0.000 0.976 90 D CA 0.976 54.990 54.000 0.022 0.000 0.853 90 D CB 0.169 40.973 40.800 0.008 0.000 0.939 90 D HN 0.162 nan 8.370 nan 0.000 0.481 91 L N 0.526 121.747 121.223 -0.005 0.000 2.007 91 L HA -0.045 4.295 4.340 0.000 0.000 0.205 91 L C 2.202 179.084 176.870 0.020 0.000 1.073 91 L CA 1.313 56.139 54.840 -0.024 0.000 0.744 91 L CB -0.665 41.336 42.059 -0.097 0.000 0.898 91 L HN -0.052 nan 8.230 nan 0.000 0.435 92 L N -0.271 120.987 121.223 0.058 0.000 2.187 92 L HA -0.229 4.111 4.340 0.000 0.000 0.213 92 L C 2.562 179.460 176.870 0.047 0.000 1.100 92 L CA 1.639 56.520 54.840 0.068 0.000 0.765 92 L CB -0.582 41.536 42.059 0.098 0.000 0.904 92 L HN 0.511 nan 8.230 nan 0.000 0.437 93 E N 0.557 120.781 120.200 0.040 0.000 2.072 93 E HA -0.253 4.097 4.350 0.000 0.000 0.190 93 E C 1.924 178.535 176.600 0.018 0.000 0.982 93 E CA 1.430 57.848 56.400 0.030 0.000 0.803 93 E CB 0.059 29.775 29.700 0.026 0.000 0.755 93 E HN 0.451 nan 8.360 nan 0.000 0.453 94 N N 0.138 118.846 118.700 0.012 0.000 2.106 94 N HA -0.147 4.593 4.740 0.000 0.000 0.188 94 N C 1.731 177.244 175.510 0.006 0.000 1.029 94 N CA 1.813 54.865 53.050 0.004 0.000 0.848 94 N CB -0.228 38.260 38.487 0.001 0.000 1.007 94 N HN 0.227 nan 8.380 nan 0.000 0.423 95 A N 0.307 123.134 122.820 0.011 0.000 1.859 95 A HA -0.144 4.176 4.320 0.000 0.000 0.217 95 A C 2.442 180.023 177.584 -0.005 0.000 1.198 95 A CA 2.005 54.043 52.037 0.003 0.000 0.629 95 A CB -1.247 17.762 19.000 0.016 0.000 0.830 95 A HN 0.206 nan 8.150 nan 0.000 0.446 96 V N -0.005 119.917 119.914 0.013 0.000 2.287 96 V HA -0.226 3.894 4.120 0.000 0.000 0.248 96 V C 2.856 178.964 176.094 0.025 0.000 1.053 96 V CA 2.164 64.477 62.300 0.022 0.000 1.027 96 V CB -1.572 30.273 31.823 0.035 0.000 0.646 96 V HN 0.672 nan 8.190 nan 0.000 0.447 97 G N -0.276 108.537 108.800 0.021 0.000 2.469 97 G HA2 -0.336 3.624 3.960 0.000 0.000 0.220 97 G HA3 -0.336 3.624 3.960 0.000 0.000 0.220 97 G C 1.369 176.286 174.900 0.029 0.000 1.136 97 G CA 1.492 46.603 45.100 0.019 0.000 0.759 97 G HN 0.657 nan 8.290 nan 0.000 0.562 98 N N 0.703 119.411 118.700 0.013 0.000 2.135 98 N HA 0.090 4.830 4.740 0.000 0.000 0.186 98 N C 2.607 178.127 175.510 0.018 0.000 1.027 98 N CA 0.799 53.861 53.050 0.020 0.000 0.849 98 N CB -0.203 38.274 38.487 -0.016 0.000 1.002 98 N HN 0.325 nan 8.380 nan 0.000 0.425 99 A N 1.610 124.402 122.820 -0.046 0.000 1.917 99 A HA -0.240 4.080 4.320 0.000 0.000 0.219 99 A C 1.633 179.275 177.584 0.097 0.000 1.182 99 A CA 1.839 53.811 52.037 -0.108 0.000 0.633 99 A CB -0.530 18.409 19.000 -0.102 0.000 0.819 99 A HN 0.179 nan 8.150 nan 0.000 0.448 100 D N -1.291 119.180 120.400 0.118 0.000 2.087 100 D HA -0.175 4.465 4.640 0.000 0.000 0.192 100 D C 1.764 178.179 176.300 0.192 0.000 0.993 100 D CA 1.839 55.931 54.000 0.154 0.000 0.828 100 D CB -0.787 40.082 40.800 0.115 0.000 0.968 100 D HN 0.648 nan 8.370 nan 0.000 0.448 101 H N 0.887 119.998 119.070 0.068 0.000 2.496 101 H HA -0.079 4.477 4.556 0.000 0.000 0.296 101 H C 1.440 176.824 175.328 0.093 0.000 1.107 101 H CA 1.456 57.541 56.048 0.062 0.000 1.263 101 H CB -0.000 29.784 29.762 0.037 0.000 1.369 101 H HN 0.221 nan 8.280 nan 0.000 0.541 102 Q N -1.487 118.413 119.800 0.166 0.000 2.403 102 Q HA 0.157 4.497 4.340 0.000 0.000 0.203 102 Q C 1.270 177.441 176.000 0.286 0.000 0.932 102 Q CA 0.384 56.317 55.803 0.217 0.000 0.945 102 Q CB 0.855 29.767 28.738 0.291 0.000 1.045 102 Q HN 0.683 nan 8.270 nan 0.000 0.511 103 G N 0.192 109.114 108.800 0.203 0.000 2.213 103 G HA2 -0.251 3.709 3.960 0.000 0.000 0.236 103 G HA3 -0.251 3.709 3.960 0.000 0.000 0.236 103 G C 0.007 174.940 174.900 0.055 0.000 0.991 103 G CA -0.335 44.805 45.100 0.067 0.000 0.629 103 G HN 0.219 nan 8.290 nan 0.000 0.517 104 F N 1.194 121.146 119.950 0.003 0.000 2.408 104 F HA 0.582 5.109 4.527 0.000 0.000 0.303 104 F C 0.800 176.609 175.800 0.015 0.000 1.268 104 F CA -0.297 57.708 58.000 0.008 0.000 1.218 104 F CB 0.359 39.365 39.000 0.010 0.000 1.283 104 F HN -0.033 nan 8.300 nan 0.000 0.545 105 D N -0.142 120.396 120.400 0.230 0.000 2.441 105 D HA 0.285 4.925 4.640 0.000 0.000 0.231 105 D C 0.991 177.364 176.300 0.122 0.000 1.073 105 D CA -0.047 54.032 54.000 0.132 0.000 0.850 105 D CB 1.179 42.030 40.800 0.084 0.000 1.062 105 D HN 0.527 nan 8.370 nan 0.000 0.524 106 G N 3.590 112.450 108.800 0.099 0.000 2.764 106 G HA2 -0.388 3.572 3.960 0.000 0.000 0.219 106 G HA3 -0.388 3.572 3.960 0.000 0.000 0.219 106 G C 1.211 176.149 174.900 0.063 0.000 1.259 106 G CA 1.208 46.351 45.100 0.072 0.000 0.793 106 G HN 0.555 nan 8.290 nan 0.000 0.633 107 E N 0.655 120.890 120.200 0.058 0.000 2.038 107 E HA -0.020 4.330 4.350 0.000 0.000 0.195 107 E C 2.883 179.515 176.600 0.053 0.000 1.000 107 E CA 1.339 57.770 56.400 0.052 0.000 0.803 107 E CB -0.555 29.173 29.700 0.047 0.000 0.750 107 E HN 0.420 nan 8.360 nan 0.000 0.448 108 A N 0.647 123.501 122.820 0.057 0.000 2.042 108 A HA -0.214 4.106 4.320 0.000 0.000 0.222 108 A C 1.255 178.877 177.584 0.063 0.000 1.167 108 A CA 1.020 53.091 52.037 0.057 0.000 0.649 108 A CB -0.655 18.381 19.000 0.060 0.000 0.809 108 A HN 0.222 nan 8.150 nan 0.000 0.457 109 M N 0.839 120.482 119.600 0.072 0.000 2.228 109 M HA 0.112 4.592 4.480 0.000 0.000 0.351 109 M C -0.131 176.199 176.300 0.049 0.000 1.233 109 M CA 0.175 55.516 55.300 0.068 0.000 1.129 109 M CB 0.817 33.453 32.600 0.062 0.000 1.604 109 M HN 0.212 nan 8.290 nan 0.000 0.457 110 T N 4.315 118.897 114.554 0.046 0.000 2.910 110 T HA 0.350 4.700 4.350 0.000 0.000 0.293 110 T C 0.417 175.139 174.700 0.038 0.000 1.015 110 T CA -0.457 61.666 62.100 0.038 0.000 1.094 110 T CB 0.454 69.343 68.868 0.035 0.000 0.968 110 T HN 0.475 nan 8.240 nan 0.000 0.521 111 I N 3.553 124.146 120.570 0.038 0.000 2.270 111 I HA 0.072 4.242 4.170 0.000 0.000 0.300 111 I C 1.762 177.913 176.117 0.058 0.000 1.186 111 I CA -0.062 61.267 61.300 0.048 0.000 1.431 111 I CB 0.126 38.155 38.000 0.048 0.000 1.485 111 I HN 0.750 nan 8.210 nan 0.000 0.650 112 K N 4.642 125.082 120.400 0.068 0.000 2.009 112 K HA -0.157 4.163 4.320 0.000 0.000 0.210 112 K C 0.710 177.408 176.600 0.163 0.000 1.049 112 K CA 1.514 57.853 56.287 0.088 0.000 0.929 112 K CB 0.183 32.726 32.500 0.071 0.000 0.714 112 K HN 0.533 nan 8.250 nan 0.000 0.440 113 H N -1.017 118.079 119.070 0.044 0.000 2.856 113 H HA 0.381 4.937 4.556 0.000 0.000 0.355 113 H C -2.122 173.267 175.328 0.101 0.000 1.079 113 H CA -0.804 55.285 56.048 0.069 0.000 1.240 113 H CB 2.116 31.924 29.762 0.076 0.000 1.701 113 H HN 0.007 nan 8.280 nan 0.000 0.527 114 V N 4.324 124.042 119.914 -0.328 0.000 2.653 114 V HA 0.733 4.854 4.120 0.000 0.000 0.298 114 V C -1.763 174.195 176.094 -0.227 0.000 1.097 114 V CA 0.152 62.341 62.300 -0.186 0.000 0.908 114 V CB 1.000 32.846 31.823 0.039 0.000 1.024 114 V HN 0.958 nan 8.190 nan 0.000 0.435 115 A N 5.273 127.994 122.820 -0.166 0.000 2.549 115 A HA 1.036 5.356 4.320 0.000 0.000 0.297 115 A C -0.552 177.129 177.584 0.162 0.000 1.061 115 A CA -0.112 51.907 52.037 -0.031 0.000 0.690 115 A CB 2.011 20.982 19.000 -0.050 0.000 1.287 115 A HN 2.165 nan 8.150 nan 0.000 0.402 116 A N 1.150 124.052 122.820 0.137 0.000 2.340 116 A HA 0.862 5.182 4.320 0.000 0.000 0.331 116 A C -0.942 176.836 177.584 0.323 0.000 1.140 116 A CA -0.423 51.821 52.037 0.344 0.000 0.801 116 A CB 0.663 19.907 19.000 0.408 0.000 1.234 116 A HN 0.998 nan 8.150 nan 0.000 0.469 117 H N 0.089 119.316 119.070 0.262 0.000 2.806 117 H HA 0.442 4.998 4.556 0.000 0.000 0.367 117 H C -0.627 174.450 175.328 -0.418 0.000 1.136 117 H CA -0.746 55.325 56.048 0.037 0.000 1.178 117 H CB 1.602 31.358 29.762 -0.010 0.000 1.718 117 H HN 0.623 nan 8.280 nan 0.000 0.540 118 K N 2.511 122.388 120.400 -0.872 0.000 2.150 118 K HA 0.159 4.479 4.320 0.000 0.000 0.261 118 K C 0.347 176.732 176.600 -0.359 0.000 1.127 118 K CA -0.101 55.659 56.287 -0.879 0.000 0.989 118 K CB 0.122 31.952 32.500 -1.118 0.000 1.475 118 K HN 0.453 nan 8.250 nan 0.000 0.391 119 V N 2.994 122.774 119.914 -0.224 0.000 3.444 119 V HA 0.097 4.217 4.120 0.000 0.000 0.271 119 V C 0.585 176.606 176.094 -0.121 0.000 1.188 119 V CA 1.522 63.739 62.300 -0.137 0.000 1.168 119 V CB -0.490 31.266 31.823 -0.112 0.000 0.810 119 V HN 0.979 nan 8.190 nan 0.000 0.500 120 G N -0.626 108.088 108.800 -0.143 0.000 2.333 120 G HA2 0.373 4.333 3.960 0.000 0.000 0.288 120 G HA3 0.373 4.333 3.960 0.000 0.000 0.288 120 G C -1.283 173.553 174.900 -0.107 0.000 1.286 120 G CA -0.122 44.915 45.100 -0.105 0.000 0.865 120 G HN 0.204 nan 8.290 nan 0.000 0.506 121 E N -0.410 119.745 120.200 -0.074 0.000 2.397 121 E HA 0.320 4.670 4.350 0.000 0.000 0.293 121 E C -0.995 175.582 176.600 -0.039 0.000 0.930 121 E CA -0.472 55.891 56.400 -0.063 0.000 0.793 121 E CB 1.659 31.321 29.700 -0.063 0.000 1.259 121 E HN 0.624 nan 8.360 nan 0.000 0.406 122 Q N 3.993 123.776 119.800 -0.029 0.000 2.295 122 Q HA 0.145 4.485 4.340 0.000 0.000 0.259 122 Q C -0.582 175.421 176.000 0.004 0.000 0.976 122 Q CA -0.206 55.591 55.803 -0.011 0.000 0.923 122 Q CB 0.899 29.635 28.738 -0.004 0.000 1.185 122 Q HN 0.478 nan 8.270 nan 0.000 0.410 123 Q N 1.922 121.729 119.800 0.012 0.000 2.340 123 Q HA 0.544 4.884 4.340 0.000 0.000 0.249 123 Q C -0.211 175.823 176.000 0.056 0.000 0.957 123 Q CA -0.080 55.740 55.803 0.029 0.000 0.882 123 Q CB 1.425 30.175 28.738 0.021 0.000 1.235 123 Q HN 0.802 nan 8.270 nan 0.000 0.439 124 G N 0.758 109.612 108.800 0.091 0.000 2.660 124 G HA2 0.599 4.559 3.960 0.000 0.000 0.290 124 G HA3 0.599 4.559 3.960 0.000 0.000 0.290 124 G C -1.635 173.359 174.900 0.156 0.000 1.432 124 G CA -0.611 44.569 45.100 0.134 0.000 0.807 124 G HN 0.379 nan 8.290 nan 0.000 0.485 125 R N -0.757 119.814 120.500 0.120 0.000 2.837 125 R HA 0.795 5.135 4.340 0.000 0.000 0.271 125 R C -1.223 175.068 176.300 -0.014 0.000 0.993 125 R CA -0.886 55.264 56.100 0.083 0.000 0.931 125 R CB 2.064 32.385 30.300 0.034 0.000 1.206 125 R HN 0.571 nan 8.270 nan 0.000 0.474 126 K N 1.910 122.282 120.400 -0.045 0.000 2.565 126 K HA 0.504 4.824 4.320 0.000 0.000 0.249 126 K C -2.833 173.689 176.600 -0.129 0.000 0.958 126 K CA -1.940 54.213 56.287 -0.223 0.000 0.806 126 K CB 1.927 34.171 32.500 -0.428 0.000 1.194 126 K HN 0.266 nan 8.250 nan 0.000 0.434 127 P HA 0.196 nan 4.420 nan 0.000 0.269 127 P C -0.853 176.400 177.300 -0.079 0.000 1.252 127 P CA -0.250 62.799 63.100 -0.085 0.000 0.780 127 P CB 0.547 32.196 31.700 -0.084 0.000 0.829 128 R N 2.598 123.073 120.500 -0.042 0.000 2.607 128 R HA 0.695 5.035 4.340 0.000 0.000 0.261 128 R C 0.538 176.827 176.300 -0.018 0.000 1.051 128 R CA -0.997 55.089 56.100 -0.024 0.000 1.110 128 R CB 0.401 30.703 30.300 0.004 0.000 1.158 128 R HN 0.338 nan 8.270 nan 0.000 0.543 129 A N 1.159 123.973 122.820 -0.011 0.000 2.387 129 A HA 0.211 4.531 4.320 0.000 0.000 0.251 129 A C 0.626 178.208 177.584 -0.004 0.000 1.113 129 A CA -0.031 52.001 52.037 -0.008 0.000 0.794 129 A CB -0.053 18.945 19.000 -0.003 0.000 1.069 129 A HN 0.820 nan 8.150 nan 0.000 0.506 130 M N -1.616 117.982 119.600 -0.004 0.000 2.872 130 M HA -0.188 4.292 4.480 0.000 0.000 0.200 130 M C 0.935 177.233 176.300 -0.003 0.000 0.582 130 M CA 1.450 56.749 55.300 -0.002 0.000 0.706 130 M CB -2.843 29.758 32.600 0.002 0.000 2.560 130 M HN 2.492 nan 8.290 nan 0.000 0.476 131 G N 0.895 109.691 108.800 -0.006 0.000 2.246 131 G HA2 -0.287 3.673 3.960 0.000 0.000 0.273 131 G HA3 -0.287 3.673 3.960 0.000 0.000 0.273 131 G C 0.060 174.957 174.900 -0.005 0.000 1.055 131 G CA 0.838 45.934 45.100 -0.007 0.000 0.851 131 G HN 0.842 nan 8.290 nan 0.000 0.500 132 R N -0.372 120.125 120.500 -0.005 0.000 2.854 132 R HA 0.844 5.184 4.340 0.000 0.000 0.271 132 R C -0.565 175.734 176.300 -0.003 0.000 0.996 132 R CA -0.176 55.924 56.100 0.000 0.000 0.961 132 R CB 1.705 32.009 30.300 0.007 0.000 1.182 132 R HN 0.949 nan 8.270 nan 0.000 0.479 133 A N 1.386 124.209 122.820 0.004 0.000 2.422 133 A HA 0.531 4.851 4.320 0.000 0.000 0.302 133 A C -1.156 176.445 177.584 0.028 0.000 1.041 133 A CA -0.611 51.429 52.037 0.005 0.000 0.708 133 A CB 1.706 20.704 19.000 -0.002 0.000 1.257 133 A HN 0.819 nan 8.150 nan 0.000 0.414 134 S N 1.175 116.905 115.700 0.050 0.000 2.600 134 S HA 0.846 5.316 4.470 0.000 0.000 0.300 134 S C 0.259 174.938 174.600 0.132 0.000 1.087 134 S CA -0.123 58.127 58.200 0.084 0.000 0.965 134 S CB 1.529 64.788 63.200 0.098 0.000 1.089 134 S HN 2.198 nan 8.310 nan 0.000 0.496 135 A N 1.594 124.489 122.820 0.124 0.000 2.555 135 A HA 0.350 4.670 4.320 0.000 0.000 0.233 135 A C -0.235 177.509 177.584 0.267 0.000 1.060 135 A CA -0.150 51.974 52.037 0.145 0.000 0.759 135 A CB -0.179 18.870 19.000 0.081 0.000 0.995 135 A HN 1.071 nan 8.150 nan 0.000 0.506 136 W N 3.946 125.245 121.300 -0.002 0.000 1.752 136 W HA 0.206 4.866 4.660 0.000 0.000 0.308 136 W C -1.337 175.179 176.519 -0.005 0.000 0.978 136 W CA -0.842 56.501 57.345 -0.002 0.000 1.401 136 W CB 0.592 30.052 29.460 -0.000 0.000 1.522 136 W HN 0.826 nan 8.180 nan 0.000 0.359 137 N N 1.319 120.009 118.700 -0.017 0.000 2.476 137 N HA 0.476 5.216 4.740 0.000 0.000 0.276 137 N C -0.614 174.834 175.510 -0.103 0.000 1.204 137 N CA -0.203 52.829 53.050 -0.030 0.000 0.974 137 N CB 1.577 40.049 38.487 -0.025 0.000 1.204 137 N HN -0.035 nan 8.380 nan 0.000 0.543 138 S N 0.545 116.211 115.700 -0.057 0.000 2.561 138 S HA 0.527 4.997 4.470 0.000 0.000 0.303 138 S C -2.679 171.887 174.600 -0.058 0.000 1.110 138 S CA -1.117 57.044 58.200 -0.064 0.000 1.034 138 S CB 2.148 65.332 63.200 -0.027 0.000 1.010 138 S HN 0.320 nan 8.310 nan 0.000 0.482 139 P HA 0.208 nan 4.420 nan 0.000 0.272 139 P C -0.897 176.366 177.300 -0.061 0.000 1.230 139 P CA -0.371 62.687 63.100 -0.070 0.000 0.788 139 P CB 0.374 32.040 31.700 -0.056 0.000 0.949 140 Q N 0.598 120.347 119.800 -0.084 0.000 2.363 140 Q HA 0.411 4.751 4.340 0.000 0.000 0.265 140 Q C -1.148 174.793 176.000 -0.098 0.000 1.032 140 Q CA -0.710 55.050 55.803 -0.072 0.000 0.746 140 Q CB 1.566 30.263 28.738 -0.069 0.000 1.237 140 Q HN 0.166 nan 8.270 nan 0.000 0.475 141 V N 2.110 121.990 119.914 -0.057 0.000 2.532 141 V HA 0.362 4.482 4.120 0.000 0.000 0.295 141 V C -0.339 175.733 176.094 -0.037 0.000 1.041 141 V CA -0.445 61.832 62.300 -0.038 0.000 0.926 141 V CB 1.953 33.831 31.823 0.092 0.000 0.992 141 V HN 0.651 nan 8.190 nan 0.000 0.457 142 D N 1.287 121.670 120.400 -0.029 0.000 2.350 142 D HA 0.774 5.414 4.640 0.000 0.000 0.238 142 D C -1.155 175.148 176.300 0.005 0.000 0.989 142 D CA -0.008 53.962 54.000 -0.051 0.000 0.921 142 D CB 2.219 42.966 40.800 -0.089 0.000 1.297 142 D HN 0.479 nan 8.370 nan 0.000 0.490 143 V N 0.509 120.384 119.914 -0.065 0.000 2.950 143 V HA 0.431 4.551 4.120 0.000 0.000 0.295 143 V C -1.841 174.203 176.094 -0.084 0.000 1.297 143 V CA -0.624 61.650 62.300 -0.042 0.000 0.962 143 V CB 1.846 33.558 31.823 -0.186 0.000 1.081 143 V HN 0.672 nan 8.190 nan 0.000 0.432 144 E N 5.645 125.835 120.200 -0.016 0.000 2.235 144 E HA 0.808 5.158 4.350 0.000 0.000 0.265 144 E C -1.453 175.201 176.600 0.091 0.000 0.940 144 E CA -1.066 55.356 56.400 0.036 0.000 0.819 144 E CB 2.931 32.673 29.700 0.069 0.000 1.206 144 E HN 0.638 nan 8.360 nan 0.000 0.409 145 L N 1.890 123.227 121.223 0.189 0.000 2.493 145 L HA 0.497 4.837 4.340 0.000 0.000 0.265 145 L C -1.885 175.069 176.870 0.139 0.000 0.954 145 L CA -0.401 54.516 54.840 0.128 0.000 0.844 145 L CB 1.906 44.015 42.059 0.082 0.000 1.302 145 L HN 0.709 nan 8.230 nan 0.000 0.405 146 I N 5.884 126.520 120.570 0.109 0.000 2.410 146 I HA 0.377 4.547 4.170 0.000 0.000 0.286 146 I C -0.897 175.228 176.117 0.014 0.000 1.009 146 I CA -0.532 60.787 61.300 0.033 0.000 1.111 146 I CB 1.684 39.719 38.000 0.059 0.000 1.262 146 I HN 0.395 nan 8.210 nan 0.000 0.443 147 L N 6.531 127.730 121.223 -0.040 0.000 2.255 147 L HA 0.437 4.777 4.340 0.000 0.000 0.289 147 L C 0.113 176.949 176.870 -0.056 0.000 1.046 147 L CA -0.167 54.651 54.840 -0.037 0.000 0.816 147 L CB 1.044 43.069 42.059 -0.055 0.000 1.197 147 L HN 0.642 nan 8.230 nan 0.000 0.427 148 E N 3.416 123.616 120.200 0.001 0.000 2.191 148 E HA 0.267 4.617 4.350 0.000 0.000 0.274 148 E C -0.554 176.094 176.600 0.081 0.000 0.948 148 E CA -0.689 55.730 56.400 0.032 0.000 0.802 148 E CB 1.546 31.266 29.700 0.032 0.000 1.137 148 E HN 0.496 nan 8.360 nan 0.000 0.397 149 E N 2.864 123.152 120.200 0.147 0.000 2.422 149 E HA 0.191 4.541 4.350 0.000 0.000 0.260 149 E C -2.112 174.537 176.600 0.083 0.000 1.108 149 E CA -0.710 55.781 56.400 0.151 0.000 0.943 149 E CB 0.841 30.645 29.700 0.172 0.000 0.961 149 E HN 0.437 nan 8.360 nan 0.000 0.443 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.123 63.100 0.039 0.000 0.800 150 P CB 0.000 31.717 31.700 0.028 0.000 0.726