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 3cpw_1_Q 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 0.000 174.819 174.900 -0.135 0.000 0.946 1 G CA 0.000 45.038 45.100 -0.104 0.000 0.502 2 I N -1.882 118.572 120.570 -0.194 0.000 3.244 2 I HA 0.849 5.019 4.170 0.000 0.000 0.314 2 I C -0.027 175.942 176.117 -0.246 0.000 1.043 2 I CA -0.637 60.504 61.300 -0.264 0.000 1.099 2 I CB 1.689 39.417 38.000 -0.454 0.000 1.449 2 I HN 0.374 nan 8.210 nan 0.000 0.625 3 S N 0.055 115.606 115.700 -0.248 0.000 2.569 3 S HA 0.472 4.942 4.470 0.000 0.000 0.280 3 S C -1.182 173.292 174.600 -0.210 0.000 1.111 3 S CA -0.442 57.644 58.200 -0.191 0.000 0.887 3 S CB 1.232 64.391 63.200 -0.068 0.000 1.095 3 S HN 0.453 nan 8.310 nan 0.000 0.476 4 Y N 2.198 122.476 120.300 -0.037 0.000 2.745 4 Y HA -0.036 4.514 4.550 0.000 0.000 0.335 4 Y C 1.942 177.817 175.900 -0.041 0.000 1.212 4 Y CA 0.145 58.235 58.100 -0.017 0.000 1.535 4 Y CB 0.056 38.510 38.460 -0.010 0.000 1.220 4 Y HN 0.768 nan 8.280 nan 0.000 0.531 5 S N 0.699 116.439 115.700 0.068 0.000 2.603 5 S HA 0.207 4.677 4.470 0.000 0.000 0.220 5 S C 0.191 174.755 174.600 -0.061 0.000 0.967 5 S CA -0.191 58.021 58.200 0.021 0.000 0.920 5 S CB -0.282 62.972 63.200 0.090 0.000 0.773 5 S HN 0.277 nan 8.310 nan 0.000 0.529 6 V N 1.454 121.295 119.914 -0.121 0.000 2.789 6 V HA 0.363 4.483 4.120 0.000 0.000 0.311 6 V C -0.283 175.757 176.094 -0.089 0.000 1.073 6 V CA -1.122 61.064 62.300 -0.190 0.000 0.921 6 V CB 2.106 33.647 31.823 -0.471 0.000 1.009 6 V HN 0.318 nan 8.190 nan 0.000 0.426 7 E N 2.032 122.189 120.200 -0.071 0.000 2.390 7 E HA 0.582 4.932 4.350 0.000 0.000 0.261 7 E C -0.243 176.317 176.600 -0.067 0.000 1.076 7 E CA -0.142 56.227 56.400 -0.051 0.000 0.905 7 E CB 1.214 30.892 29.700 -0.037 0.000 0.984 7 E HN 0.838 nan 8.360 nan 0.000 0.427 8 A N 2.605 125.382 122.820 -0.071 0.000 2.429 8 A HA 0.145 4.465 4.320 0.000 0.000 0.289 8 A C -1.159 176.388 177.584 -0.062 0.000 1.043 8 A CA -0.816 51.171 52.037 -0.082 0.000 0.722 8 A CB 1.285 20.201 19.000 -0.141 0.000 1.243 8 A HN 0.592 nan 8.150 nan 0.000 0.415 9 D N 4.957 125.333 120.400 -0.040 0.000 2.346 9 D HA 0.150 4.790 4.640 0.000 0.000 0.260 9 D C -1.125 175.173 176.300 -0.003 0.000 1.252 9 D CA -1.374 52.617 54.000 -0.016 0.000 0.895 9 D CB 1.326 42.125 40.800 -0.001 0.000 1.097 9 D HN 0.275 nan 8.370 nan 0.000 0.489 10 P HA -0.132 nan 4.420 nan 0.000 0.219 10 P C 0.462 177.828 177.300 0.109 0.000 1.146 10 P CA 0.807 63.926 63.100 0.032 0.000 0.808 10 P CB 0.485 32.195 31.700 0.016 0.000 0.779 11 D N -0.384 120.074 120.400 0.096 0.000 2.363 11 D HA -0.019 4.621 4.640 0.000 0.000 0.220 11 D C 1.101 177.557 176.300 0.261 0.000 0.994 11 D CA 1.297 55.377 54.000 0.134 0.000 0.890 11 D CB -0.091 40.745 40.800 0.060 0.000 0.906 11 D HN 0.355 nan 8.370 nan 0.000 0.530 12 T N -3.385 111.302 114.554 0.222 0.000 3.541 12 T HA 0.248 4.598 4.350 0.000 0.000 0.309 12 T C 0.138 174.788 174.700 -0.084 0.000 0.973 12 T CA -0.468 61.750 62.100 0.197 0.000 0.993 12 T CB 0.547 69.474 68.868 0.098 0.000 1.206 12 T HN -0.265 nan 8.240 nan 0.000 0.489 13 T N 1.555 116.035 114.554 -0.124 0.000 2.923 13 T HA 0.772 5.122 4.350 0.000 0.000 0.311 13 T C -1.569 172.980 174.700 -0.253 0.000 1.183 13 T CA -0.424 61.531 62.100 -0.241 0.000 1.020 13 T CB 1.846 70.641 68.868 -0.122 0.000 1.165 13 T HN 0.584 nan 8.240 nan 0.000 0.482 14 A N 2.890 125.545 122.820 -0.275 0.000 2.393 14 A HA 0.858 5.179 4.320 0.000 0.000 0.306 14 A C -0.802 176.710 177.584 -0.120 0.000 1.050 14 A CA -0.796 51.143 52.037 -0.162 0.000 0.724 14 A CB 1.266 20.160 19.000 -0.176 0.000 1.248 14 A HN 0.718 nan 8.150 nan 0.000 0.424 15 K N 0.188 120.528 120.400 -0.099 0.000 2.306 15 K HA 0.894 5.214 4.320 0.000 0.000 0.236 15 K C -0.613 176.031 176.600 0.075 0.000 1.013 15 K CA -0.584 55.652 56.287 -0.085 0.000 0.857 15 K CB 2.497 34.750 32.500 -0.411 0.000 1.214 15 K HN 1.107 nan 8.250 nan 0.000 0.449 16 A N 1.385 124.337 122.820 0.220 0.000 2.594 16 A HA 0.667 4.987 4.320 0.000 0.000 0.296 16 A C -1.575 176.115 177.584 0.176 0.000 1.056 16 A CA -0.739 51.402 52.037 0.175 0.000 0.693 16 A CB 1.297 20.350 19.000 0.088 0.000 1.278 16 A HN 0.590 nan 8.150 nan 0.000 0.408 17 M N 1.523 121.164 119.600 0.070 0.000 2.520 17 M HA 0.509 4.989 4.480 0.000 0.000 0.283 17 M C -1.526 174.736 176.300 -0.063 0.000 1.237 17 M CA -0.358 54.922 55.300 -0.035 0.000 0.885 17 M CB 2.334 34.865 32.600 -0.115 0.000 1.727 17 M HN 0.622 nan 8.290 nan 0.000 0.468 18 L N 1.856 123.016 121.223 -0.104 0.000 2.334 18 L HA 0.684 5.024 4.340 0.000 0.000 0.273 18 L C -0.478 176.339 176.870 -0.087 0.000 1.013 18 L CA -1.071 53.708 54.840 -0.102 0.000 0.816 18 L CB 1.586 43.553 42.059 -0.154 0.000 1.278 18 L HN 0.557 nan 8.230 nan 0.000 0.431 19 R N 1.494 121.955 120.500 -0.067 0.000 2.621 19 R HA 0.253 4.593 4.340 0.000 0.000 0.292 19 R C -0.455 175.816 176.300 -0.049 0.000 0.969 19 R CA -0.792 55.272 56.100 -0.061 0.000 0.887 19 R CB 1.654 31.922 30.300 -0.053 0.000 1.180 19 R HN 0.633 nan 8.270 nan 0.000 0.450 20 E N 1.636 121.805 120.200 -0.051 0.000 2.202 20 E HA -0.255 4.095 4.350 0.000 0.000 0.214 20 E C -0.340 176.241 176.600 -0.031 0.000 1.303 20 E CA 0.760 57.134 56.400 -0.043 0.000 0.714 20 E CB -0.432 29.245 29.700 -0.039 0.000 1.130 20 E HN 0.140 nan 8.360 nan 0.000 0.356 21 R N 0.857 121.340 120.500 -0.027 0.000 2.438 21 R HA 0.127 4.467 4.340 0.000 0.000 0.287 21 R C 0.484 176.783 176.300 -0.003 0.000 1.077 21 R CA 0.123 56.215 56.100 -0.012 0.000 1.034 21 R CB 0.428 30.721 30.300 -0.011 0.000 0.993 21 R HN 0.317 nan 8.270 nan 0.000 0.459 22 Q N 3.876 123.678 119.800 0.003 0.000 2.571 22 Q HA 0.303 4.643 4.340 0.000 0.000 0.222 22 Q C 0.024 176.034 176.000 0.016 0.000 1.167 22 Q CA -0.027 55.777 55.803 0.003 0.000 0.966 22 Q CB 0.488 29.227 28.738 0.003 0.000 1.274 22 Q HN 0.480 nan 8.270 nan 0.000 0.552 23 M N -1.935 117.679 119.600 0.022 0.000 2.721 23 M HA 0.468 4.948 4.480 0.000 0.000 0.271 23 M C -0.671 175.636 176.300 0.012 0.000 1.259 23 M CA -1.049 54.274 55.300 0.038 0.000 0.835 23 M CB 1.809 34.460 32.600 0.085 0.000 1.689 23 M HN 0.065 nan 8.290 nan 0.000 0.470 24 S N 0.798 116.468 115.700 -0.049 0.000 2.546 24 S HA 0.092 4.562 4.470 0.000 0.000 0.290 24 S C 0.343 174.911 174.600 -0.055 0.000 1.262 24 S CA -0.269 57.812 58.200 -0.199 0.000 1.083 24 S CB -0.120 62.643 63.200 -0.729 0.000 0.859 24 S HN 0.639 nan 8.310 nan 0.000 0.495 25 F N 5.763 125.603 119.950 -0.185 0.000 2.206 25 F HA 0.094 4.621 4.527 0.000 0.000 0.298 25 F C 1.826 177.529 175.800 -0.162 0.000 1.090 25 F CA 1.441 59.364 58.000 -0.127 0.000 1.323 25 F CB -0.325 38.598 39.000 -0.129 0.000 1.028 25 F HN 0.666 nan 8.300 nan 0.000 0.492 26 K N -0.667 119.474 120.400 -0.432 0.000 2.057 26 K HA -0.171 4.149 4.320 0.000 0.000 0.207 26 K C 1.962 178.341 176.600 -0.368 0.000 1.049 26 K CA 1.867 57.804 56.287 -0.583 0.000 0.931 26 K CB -0.536 31.538 32.500 -0.710 0.000 0.714 26 K HN 0.489 nan 8.250 nan 0.000 0.440 27 H N -0.361 118.512 119.070 -0.327 0.000 2.389 27 H HA -0.011 4.545 4.556 0.000 0.000 0.299 27 H C 2.245 177.451 175.328 -0.204 0.000 1.081 27 H CA 0.686 56.564 56.048 -0.284 0.000 1.345 27 H CB 0.258 29.987 29.762 -0.054 0.000 1.393 27 H HN 0.087 nan 8.280 nan 0.000 0.520 28 S N 0.650 116.356 115.700 0.009 0.000 2.382 28 S HA -0.126 4.345 4.470 0.000 0.000 0.228 28 S C 1.891 176.451 174.600 -0.066 0.000 1.027 28 S CA 1.089 59.351 58.200 0.104 0.000 0.991 28 S CB -0.020 63.342 63.200 0.271 0.000 0.823 28 S HN 0.398 nan 8.310 nan 0.000 0.469 29 K N 1.460 121.691 120.400 -0.282 0.000 2.057 29 K HA -0.023 4.297 4.320 0.000 0.000 0.207 29 K C 2.443 178.906 176.600 -0.228 0.000 1.049 29 K CA 1.200 57.310 56.287 -0.295 0.000 0.931 29 K CB -0.347 31.910 32.500 -0.404 0.000 0.714 29 K HN 0.329 nan 8.250 nan 0.000 0.440 30 A N 1.756 124.424 122.820 -0.253 0.000 1.865 30 A HA -0.171 4.149 4.320 0.000 0.000 0.217 30 A C 2.177 179.663 177.584 -0.163 0.000 1.191 30 A CA 1.418 53.326 52.037 -0.216 0.000 0.623 30 A CB -0.670 18.144 19.000 -0.310 0.000 0.826 30 A HN 0.174 nan 8.150 nan 0.000 0.444 31 I N -0.340 120.097 120.570 -0.221 0.000 2.179 31 I HA -0.286 3.884 4.170 0.000 0.000 0.242 31 I C 3.018 178.910 176.117 -0.376 0.000 1.088 31 I CA 1.020 62.116 61.300 -0.339 0.000 1.357 31 I CB -0.493 37.085 38.000 -0.704 0.000 1.051 31 I HN 0.384 nan 8.210 nan 0.000 0.409 32 A N 1.097 123.714 122.820 -0.338 0.000 1.841 32 A HA -0.300 4.020 4.320 0.000 0.000 0.216 32 A C 2.433 179.940 177.584 -0.129 0.000 1.199 32 A CA 2.223 54.181 52.037 -0.130 0.000 0.621 32 A CB -0.901 18.110 19.000 0.019 0.000 0.835 32 A HN 0.382 nan 8.150 nan 0.000 0.445 33 R N -0.429 119.987 120.500 -0.140 0.000 2.133 33 R HA -0.294 4.046 4.340 0.000 0.000 0.245 33 R C 2.104 178.317 176.300 -0.145 0.000 1.137 33 R CA 2.411 58.427 56.100 -0.140 0.000 0.947 33 R CB -0.360 29.843 30.300 -0.162 0.000 0.865 33 R HN 0.545 nan 8.270 nan 0.000 0.437 34 E N 0.669 120.775 120.200 -0.156 0.000 2.106 34 E HA -0.148 4.202 4.350 0.000 0.000 0.192 34 E C 1.869 178.310 176.600 -0.265 0.000 0.984 34 E CA 1.745 58.028 56.400 -0.194 0.000 0.806 34 E CB -0.190 29.425 29.700 -0.142 0.000 0.750 34 E HN 0.705 nan 8.360 nan 0.000 0.458 35 I N -2.073 118.373 120.570 -0.208 0.000 3.603 35 I HA 0.149 4.319 4.170 0.000 0.000 0.297 35 I C 0.912 176.966 176.117 -0.105 0.000 1.269 35 I CA -0.257 60.935 61.300 -0.178 0.000 1.361 35 I CB -0.159 37.792 38.000 -0.082 0.000 1.063 35 I HN -0.164 nan 8.210 nan 0.000 0.448 36 K N 2.355 122.701 120.400 -0.090 0.000 2.484 36 K HA 0.182 4.502 4.320 0.000 0.000 0.280 36 K C 1.162 177.726 176.600 -0.060 0.000 1.013 36 K CA 1.300 57.552 56.287 -0.058 0.000 1.029 36 K CB 0.190 32.654 32.500 -0.060 0.000 0.902 36 K HN 0.542 nan 8.250 nan 0.000 0.481 37 G N 3.045 111.824 108.800 -0.035 0.000 2.268 37 G HA2 -0.267 3.693 3.960 0.000 0.000 0.240 37 G HA3 -0.267 3.693 3.960 0.000 0.000 0.240 37 G C -0.067 174.809 174.900 -0.039 0.000 1.010 37 G CA 0.236 45.315 45.100 -0.035 0.000 0.618 37 G HN 0.611 nan 8.290 nan 0.000 0.516 38 K N 0.604 120.973 120.400 -0.052 0.000 2.120 38 K HA 0.511 4.831 4.320 0.000 0.000 0.245 38 K C 0.256 176.844 176.600 -0.019 0.000 1.024 38 K CA 0.032 56.290 56.287 -0.048 0.000 0.906 38 K CB 0.466 32.920 32.500 -0.076 0.000 1.051 38 K HN 0.074 nan 8.250 nan 0.000 0.491 39 T N 0.789 115.338 114.554 -0.010 0.000 2.889 39 T HA 0.155 4.505 4.350 0.000 0.000 0.291 39 T C 1.303 176.013 174.700 0.017 0.000 0.995 39 T CA -0.074 62.028 62.100 0.003 0.000 1.092 39 T CB 1.406 70.278 68.868 0.007 0.000 0.954 39 T HN 0.655 nan 8.240 nan 0.000 0.506 40 A N 3.497 126.330 122.820 0.021 0.000 1.903 40 A HA -0.089 4.231 4.320 0.000 0.000 0.219 40 A C 2.438 180.051 177.584 0.048 0.000 1.191 40 A CA 2.432 54.492 52.037 0.038 0.000 0.638 40 A CB -1.403 17.616 19.000 0.032 0.000 0.823 40 A HN 0.941 nan 8.150 nan 0.000 0.451 41 G N -0.792 108.032 108.800 0.041 0.000 2.422 41 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 41 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 41 G C 1.414 176.347 174.900 0.054 0.000 1.146 41 G CA 1.020 46.147 45.100 0.046 0.000 0.769 41 G HN 0.706 nan 8.290 nan 0.000 0.547 42 E N 0.643 120.871 120.200 0.046 0.000 2.072 42 E HA 0.004 4.354 4.350 0.000 0.000 0.191 42 E C 2.957 179.612 176.600 0.091 0.000 0.985 42 E CA 0.674 57.106 56.400 0.054 0.000 0.801 42 E CB -0.210 29.502 29.700 0.020 0.000 0.750 42 E HN 0.393 nan 8.360 nan 0.000 0.452 43 A N 1.284 124.152 122.820 0.079 0.000 1.883 43 A HA -0.189 4.131 4.320 0.000 0.000 0.217 43 A C 2.570 180.256 177.584 0.169 0.000 1.186 43 A CA 1.553 53.664 52.037 0.123 0.000 0.624 43 A CB -0.912 18.145 19.000 0.096 0.000 0.822 43 A HN 0.122 nan 8.150 nan 0.000 0.444 44 V N 0.771 120.757 119.914 0.119 0.000 2.255 44 V HA -0.278 3.842 4.120 0.000 0.000 0.247 44 V C 2.203 178.353 176.094 0.093 0.000 1.051 44 V CA 2.345 64.706 62.300 0.102 0.000 1.018 44 V CB -0.879 30.990 31.823 0.077 0.000 0.641 44 V HN 0.532 nan 8.190 nan 0.000 0.445 45 D N -1.243 119.214 120.400 0.094 0.000 2.144 45 D HA -0.202 4.438 4.640 0.000 0.000 0.199 45 D C 1.930 178.289 176.300 0.099 0.000 0.984 45 D CA 1.612 55.660 54.000 0.081 0.000 0.834 45 D CB -0.187 40.659 40.800 0.077 0.000 0.955 45 D HN 0.598 nan 8.370 nan 0.000 0.465 46 Y N 1.693 122.002 120.300 0.016 0.000 2.109 46 Y HA -0.141 4.409 4.550 0.000 0.000 0.285 46 Y C 2.293 178.202 175.900 0.014 0.000 1.131 46 Y CA 1.289 59.395 58.100 0.010 0.000 1.121 46 Y CB -0.570 37.888 38.460 -0.002 0.000 0.987 46 Y HN -0.133 nan 8.280 nan 0.000 0.495 47 L N 0.135 121.335 121.223 -0.039 0.000 2.127 47 L HA -0.214 4.126 4.340 0.000 0.000 0.211 47 L C 2.270 179.077 176.870 -0.105 0.000 1.089 47 L CA 1.705 56.472 54.840 -0.122 0.000 0.757 47 L CB -0.584 41.502 42.059 0.044 0.000 0.899 47 L HN 0.341 nan 8.230 nan 0.000 0.434 48 E N 0.217 120.389 120.200 -0.046 0.000 2.150 48 E HA -0.159 4.191 4.350 0.000 0.000 0.193 48 E C 2.306 178.868 176.600 -0.063 0.000 0.985 48 E CA 0.999 57.380 56.400 -0.031 0.000 0.814 48 E CB -0.095 29.606 29.700 0.000 0.000 0.752 48 E HN 0.504 nan 8.360 nan 0.000 0.466 49 A N 0.929 123.689 122.820 -0.101 0.000 2.014 49 A HA -0.079 4.241 4.320 0.000 0.000 0.218 49 A C 2.425 179.933 177.584 -0.126 0.000 1.163 49 A CA 0.718 52.694 52.037 -0.102 0.000 0.652 49 A CB -0.308 18.637 19.000 -0.092 0.000 0.808 49 A HN 0.079 nan 8.150 nan 0.000 0.449 50 V N 0.363 120.147 119.914 -0.217 0.000 2.270 50 V HA -0.238 3.882 4.120 0.000 0.000 0.245 50 V C 2.400 178.484 176.094 -0.016 0.000 1.043 50 V CA 1.944 64.167 62.300 -0.129 0.000 1.014 50 V CB -0.648 31.021 31.823 -0.257 0.000 0.645 50 V HN 0.578 nan 8.190 nan 0.000 0.447 51 I N 0.195 120.738 120.570 -0.045 0.000 2.264 51 I HA -0.244 3.926 4.170 0.000 0.000 0.248 51 I C 2.504 178.591 176.117 -0.050 0.000 1.111 51 I CA 1.679 62.966 61.300 -0.023 0.000 1.382 51 I CB -0.331 37.661 38.000 -0.012 0.000 1.060 51 I HN 0.347 nan 8.210 nan 0.000 0.418 52 E N 0.924 121.086 120.200 -0.063 0.000 2.358 52 E HA -0.038 4.312 4.350 0.000 0.000 0.195 52 E C 1.504 178.020 176.600 -0.141 0.000 1.010 52 E CA 0.874 57.226 56.400 -0.080 0.000 0.856 52 E CB -0.082 29.583 29.700 -0.060 0.000 0.795 52 E HN 0.460 nan 8.360 nan 0.000 0.504 53 G N 0.235 108.924 108.800 -0.185 0.000 2.176 53 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 53 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 53 G C 0.676 175.410 174.900 -0.278 0.000 0.979 53 G CA 0.482 45.317 45.100 -0.442 0.000 0.641 53 G HN 0.364 nan 8.290 nan 0.000 0.530 54 D N -0.404 119.942 120.400 -0.089 0.000 2.305 54 D HA 0.149 4.789 4.640 0.000 0.000 0.206 54 D C 1.072 177.411 176.300 0.064 0.000 0.974 54 D CA 0.989 54.978 54.000 -0.018 0.000 0.871 54 D CB 0.389 41.175 40.800 -0.023 0.000 0.947 54 D HN 0.471 nan 8.370 nan 0.000 0.516 55 Q N 0.958 120.808 119.800 0.083 0.000 2.309 55 Q HA 0.304 4.644 4.340 0.000 0.000 0.270 55 Q C -2.732 173.301 176.000 0.054 0.000 1.023 55 Q CA -2.116 53.717 55.803 0.051 0.000 0.758 55 Q CB 2.961 31.636 28.738 -0.106 0.000 1.247 55 Q HN -0.078 nan 8.270 nan 0.000 0.455 56 P HA 0.206 nan 4.420 nan 0.000 0.284 56 P C -0.877 176.316 177.300 -0.178 0.000 1.258 56 P CA -0.436 62.446 63.100 -0.363 0.000 0.824 56 P CB 1.448 32.899 31.700 -0.415 0.000 1.038 57 V N 4.611 124.379 119.914 -0.243 0.000 2.370 57 V HA 0.239 4.359 4.120 0.000 0.000 0.279 57 V C -2.093 174.025 176.094 0.040 0.000 1.029 57 V CA -2.079 60.231 62.300 0.017 0.000 0.870 57 V CB 1.002 32.887 31.823 0.104 0.000 0.984 57 V HN 0.522 nan 8.190 nan 0.000 0.451 58 P HA 0.095 nan 4.420 nan 0.000 0.264 58 P C -0.624 176.888 177.300 0.353 0.000 1.193 58 P CA 0.418 63.624 63.100 0.177 0.000 0.763 58 P CB 0.077 31.828 31.700 0.084 0.000 0.810 59 F N 3.417 123.415 119.950 0.079 0.000 2.300 59 F HA 0.227 4.754 4.527 0.000 0.000 0.364 59 F C 1.433 177.294 175.800 0.102 0.000 1.090 59 F CA -0.553 57.481 58.000 0.057 0.000 1.200 59 F CB 0.818 39.878 39.000 0.100 0.000 1.493 59 F HN 0.241 nan 8.300 nan 0.000 0.518 60 K N 1.327 121.645 120.400 -0.136 0.000 2.305 60 K HA -0.086 4.234 4.320 0.000 0.000 0.199 60 K C 1.526 177.955 176.600 -0.286 0.000 1.047 60 K CA 0.580 56.512 56.287 -0.591 0.000 0.976 60 K CB 0.346 32.230 32.500 -1.025 0.000 0.765 60 K HN 0.565 nan 8.250 nan 0.000 0.474 61 Q N -0.210 119.438 119.800 -0.254 0.000 2.548 61 Q HA 0.022 4.362 4.340 0.000 0.000 0.230 61 Q C 0.166 175.953 176.000 -0.354 0.000 0.899 61 Q CA 0.095 55.687 55.803 -0.351 0.000 0.936 61 Q CB 0.764 29.159 28.738 -0.572 0.000 1.114 61 Q HN 0.271 nan 8.270 nan 0.000 0.606 62 H N 2.132 121.166 119.070 -0.061 0.000 2.726 62 H HA 0.174 4.730 4.556 0.000 0.000 0.244 62 H C -0.545 174.853 175.328 0.116 0.000 1.669 62 H CA -0.009 56.022 56.048 -0.028 0.000 1.293 62 H CB 0.050 29.722 29.762 -0.150 0.000 1.640 62 H HN 0.449 nan 8.280 nan 0.000 0.553 63 N N -0.653 118.192 118.700 0.242 0.000 2.197 63 N HA -0.070 4.670 4.740 0.000 0.000 0.228 63 N C -0.126 175.511 175.510 0.212 0.000 1.212 63 N CA -0.410 52.822 53.050 0.303 0.000 0.883 63 N CB 0.069 38.772 38.487 0.359 0.000 1.107 63 N HN 0.071 nan 8.380 nan 0.000 0.519 64 S N -0.293 115.508 115.700 0.168 0.000 2.555 64 S HA 0.432 4.902 4.470 0.000 0.000 0.293 64 S C 1.428 176.092 174.600 0.107 0.000 1.248 64 S CA 0.143 58.414 58.200 0.119 0.000 1.096 64 S CB 0.085 63.342 63.200 0.096 0.000 0.881 64 S HN 0.785 nan 8.310 nan 0.000 0.498 65 G N 1.693 110.541 108.800 0.079 0.000 2.176 65 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 65 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 65 G C 0.075 175.007 174.900 0.053 0.000 0.979 65 G CA -0.111 45.021 45.100 0.054 0.000 0.641 65 G HN 1.139 nan 8.290 nan 0.000 0.530 66 V N 1.620 121.586 119.914 0.087 0.000 2.521 66 V HA 0.545 4.665 4.120 0.000 0.000 0.286 66 V C 1.447 177.564 176.094 0.038 0.000 1.034 66 V CA 0.221 62.561 62.300 0.067 0.000 1.045 66 V CB 1.118 33.010 31.823 0.114 0.000 0.974 66 V HN 0.731 nan 8.190 nan 0.000 0.480 67 G N 3.039 111.835 108.800 -0.007 0.000 2.432 67 G HA2 0.289 4.249 3.960 0.000 0.000 0.257 67 G HA3 0.289 4.249 3.960 0.000 0.000 0.257 67 G C -0.209 174.719 174.900 0.047 0.000 1.238 67 G CA -0.409 44.670 45.100 -0.034 0.000 0.838 67 G HN 0.851 nan 8.290 nan 0.000 0.547 68 H N 0.845 119.860 119.070 -0.092 0.000 2.871 68 H HA 0.151 4.707 4.556 0.000 0.000 0.355 68 H C -0.046 175.230 175.328 -0.087 0.000 1.092 68 H CA -0.012 55.969 56.048 -0.112 0.000 1.420 68 H CB 0.848 30.539 29.762 -0.118 0.000 1.400 68 H HN 0.109 nan 8.280 nan 0.000 0.604 69 K N 1.554 121.968 120.400 0.023 0.000 2.426 69 K HA 0.090 4.410 4.320 0.000 0.000 0.254 69 K C 0.774 177.371 176.600 -0.005 0.000 0.936 69 K CA -0.368 55.917 56.287 -0.003 0.000 0.801 69 K CB 2.083 34.544 32.500 -0.065 0.000 1.139 69 K HN 0.732 nan 8.250 nan 0.000 0.424 70 S N 2.392 118.101 115.700 0.013 0.000 2.370 70 S HA -0.172 4.298 4.470 0.000 0.000 0.226 70 S C 1.278 175.883 174.600 0.008 0.000 1.033 70 S CA 1.045 59.250 58.200 0.007 0.000 1.011 70 S CB -0.124 63.085 63.200 0.014 0.000 0.852 70 S HN 0.571 nan 8.310 nan 0.000 0.457 71 K N 0.898 121.311 120.400 0.021 0.000 2.515 71 K HA 0.153 4.473 4.320 0.000 0.000 0.196 71 K C -0.128 176.490 176.600 0.030 0.000 1.038 71 K CA 0.182 56.487 56.287 0.030 0.000 0.967 71 K CB -0.262 32.267 32.500 0.048 0.000 0.780 71 K HN 0.253 nan 8.250 nan 0.000 0.483 72 V N 2.551 122.476 119.914 0.017 0.000 2.470 72 V HA -0.016 4.104 4.120 0.000 0.000 0.276 72 V C -0.172 175.948 176.094 0.043 0.000 1.040 72 V CA -0.274 62.050 62.300 0.040 0.000 1.008 72 V CB 0.939 32.790 31.823 0.046 0.000 0.990 72 V HN 0.122 nan 8.190 nan 0.000 0.477 73 D N 3.544 123.978 120.400 0.058 0.000 2.177 73 D HA 0.550 5.190 4.640 0.000 0.000 0.247 73 D C 0.990 177.338 176.300 0.080 0.000 1.063 73 D CA 0.857 54.886 54.000 0.048 0.000 0.867 73 D CB 1.415 42.233 40.800 0.031 0.000 1.168 73 D HN 0.775 nan 8.370 nan 0.000 0.445 74 G N 2.964 111.806 108.800 0.070 0.000 2.189 74 G HA2 -0.271 3.689 3.960 0.000 0.000 0.267 74 G HA3 -0.271 3.689 3.960 0.000 0.000 0.267 74 G C -0.086 174.951 174.900 0.228 0.000 0.975 74 G CA 0.494 45.655 45.100 0.103 0.000 0.644 74 G HN 0.493 nan 8.290 nan 0.000 0.537 75 W N -0.584 120.671 121.300 -0.074 0.000 2.961 75 W HA 0.426 5.086 4.660 0.000 0.000 0.368 75 W C -0.092 176.339 176.519 -0.147 0.000 1.213 75 W CA 0.322 57.609 57.345 -0.096 0.000 1.173 75 W CB 0.742 30.159 29.460 -0.073 0.000 1.487 75 W HN 0.094 nan 8.180 nan 0.000 0.585 76 D N 0.825 120.623 120.400 -1.003 0.000 2.929 76 D HA 0.231 4.871 4.640 0.000 0.000 0.291 76 D C 0.522 176.516 176.300 -0.510 0.000 1.086 76 D CA 0.228 53.719 54.000 -0.849 0.000 0.971 76 D CB -0.635 39.305 40.800 -1.434 0.000 1.275 76 D HN 0.301 nan 8.370 nan 0.000 0.469 77 A N 0.057 122.606 122.820 -0.452 0.000 2.409 77 A HA 0.643 4.963 4.320 0.000 0.000 0.262 77 A C 0.502 178.130 177.584 0.074 0.000 1.113 77 A CA 0.365 52.394 52.037 -0.014 0.000 0.790 77 A CB 0.258 19.352 19.000 0.156 0.000 1.046 77 A HN 0.467 nan 8.150 nan 0.000 0.496 78 G N 1.274 109.981 108.800 -0.155 0.000 2.698 78 G HA2 0.628 4.588 3.960 0.000 0.000 0.293 78 G HA3 0.628 4.588 3.960 0.000 0.000 0.293 78 G C -0.855 173.584 174.900 -0.768 0.000 1.437 78 G CA -0.684 44.173 45.100 -0.404 0.000 0.852 78 G HN 0.818 nan 8.290 nan 0.000 0.499 79 R N -1.436 118.373 120.500 -1.151 0.000 2.962 79 R HA 0.498 4.838 4.340 0.000 0.000 0.256 79 R C -1.410 174.248 176.300 -1.070 0.000 1.199 79 R CA -0.875 54.554 56.100 -1.117 0.000 1.012 79 R CB 1.577 31.206 30.300 -1.119 0.000 1.289 79 R HN 0.507 nan 8.270 nan 0.000 0.462 80 Y N 0.106 120.244 120.300 -0.271 0.000 2.562 80 Y HA 0.307 4.857 4.550 0.000 0.000 0.363 80 Y C -2.179 173.645 175.900 -0.127 0.000 0.991 80 Y CA -2.131 55.867 58.100 -0.170 0.000 1.121 80 Y CB 0.720 39.101 38.460 -0.133 0.000 1.159 80 Y HN 0.208 nan 8.280 nan 0.000 0.651 81 P HA 0.002 nan 4.420 nan 0.000 0.263 81 P C 0.532 177.865 177.300 0.055 0.000 1.345 81 P CA 0.287 63.367 63.100 -0.034 0.000 1.119 81 P CB 0.381 32.040 31.700 -0.069 0.000 1.363 82 E N 2.968 123.212 120.200 0.074 0.000 2.107 82 E HA -0.194 4.156 4.350 0.000 0.000 0.191 82 E C 1.663 178.318 176.600 0.092 0.000 0.982 82 E CA 0.796 57.237 56.400 0.069 0.000 0.809 82 E CB -0.248 29.483 29.700 0.052 0.000 0.756 82 E HN 0.229 nan 8.360 nan 0.000 0.459 83 K N 0.798 121.269 120.400 0.118 0.000 1.984 83 K HA -0.075 4.245 4.320 0.000 0.000 0.209 83 K C 2.278 178.975 176.600 0.161 0.000 1.046 83 K CA 1.339 57.702 56.287 0.126 0.000 0.934 83 K CB -0.363 32.215 32.500 0.129 0.000 0.717 83 K HN 0.204 nan 8.250 nan 0.000 0.438 84 A N 0.492 123.438 122.820 0.210 0.000 2.019 84 A HA -0.125 4.195 4.320 0.000 0.000 0.219 84 A C 2.115 179.904 177.584 0.342 0.000 1.164 84 A CA 1.977 54.185 52.037 0.284 0.000 0.644 84 A CB -0.473 18.711 19.000 0.306 0.000 0.805 84 A HN 0.363 nan 8.150 nan 0.000 0.449 85 S N -0.322 115.496 115.700 0.197 0.000 2.371 85 S HA -0.111 4.359 4.470 0.000 0.000 0.224 85 S C 1.911 176.628 174.600 0.195 0.000 1.029 85 S CA 1.445 59.739 58.200 0.157 0.000 0.978 85 S CB -0.195 63.036 63.200 0.052 0.000 0.833 85 S HN 0.646 nan 8.310 nan 0.000 0.466 86 K N 1.447 121.934 120.400 0.145 0.000 2.147 86 K HA -0.013 4.307 4.320 0.000 0.000 0.205 86 K C 2.288 178.965 176.600 0.129 0.000 1.049 86 K CA 1.148 57.505 56.287 0.116 0.000 0.936 86 K CB -0.270 32.280 32.500 0.084 0.000 0.722 86 K HN 0.333 nan 8.250 nan 0.000 0.446 87 A N 0.587 123.503 122.820 0.159 0.000 1.930 87 A HA -0.101 4.219 4.320 0.000 0.000 0.217 87 A C 1.820 179.446 177.584 0.069 0.000 1.175 87 A CA 1.090 53.185 52.037 0.097 0.000 0.627 87 A CB -0.519 18.532 19.000 0.085 0.000 0.815 87 A HN 0.176 nan 8.150 nan 0.000 0.443 88 F N -0.118 119.863 119.950 0.052 0.000 2.325 88 F HA 0.020 4.547 4.527 0.000 0.000 0.299 88 F C 2.004 177.834 175.800 0.050 0.000 1.090 88 F CA 0.825 58.857 58.000 0.053 0.000 1.392 88 F CB -0.239 38.799 39.000 0.062 0.000 1.053 88 F HN 0.095 nan 8.300 nan 0.000 0.521 89 L N -0.539 120.814 121.223 0.217 0.000 2.093 89 L HA -0.213 4.127 4.340 0.000 0.000 0.208 89 L C 1.909 178.831 176.870 0.088 0.000 1.085 89 L CA 1.137 56.059 54.840 0.136 0.000 0.755 89 L CB -0.534 41.588 42.059 0.106 0.000 0.904 89 L HN 0.023 nan 8.230 nan 0.000 0.435 90 D N -0.149 120.290 120.400 0.066 0.000 2.097 90 D HA -0.180 4.460 4.640 0.000 0.000 0.197 90 D C 1.978 178.289 176.300 0.018 0.000 0.984 90 D CA 0.912 54.932 54.000 0.033 0.000 0.826 90 D CB -0.121 40.689 40.800 0.016 0.000 0.973 90 D HN 0.064 nan 8.370 nan 0.000 0.460 91 L N 0.409 121.629 121.223 -0.006 0.000 2.012 91 L HA -0.113 4.227 4.340 0.000 0.000 0.210 91 L C 2.056 178.941 176.870 0.026 0.000 1.073 91 L CA 1.515 56.338 54.840 -0.028 0.000 0.748 91 L CB -0.526 41.455 42.059 -0.131 0.000 0.891 91 L HN 0.058 nan 8.230 nan 0.000 0.431 92 L N -0.707 120.555 121.223 0.064 0.000 2.141 92 L HA -0.193 4.147 4.340 0.000 0.000 0.209 92 L C 2.544 179.449 176.870 0.058 0.000 1.094 92 L CA 1.438 56.324 54.840 0.076 0.000 0.763 92 L CB -0.518 41.605 42.059 0.107 0.000 0.908 92 L HN 0.471 nan 8.230 nan 0.000 0.437 93 E N 0.605 120.836 120.200 0.052 0.000 2.047 93 E HA -0.275 4.075 4.350 0.000 0.000 0.191 93 E C 1.922 178.545 176.600 0.038 0.000 0.987 93 E CA 1.599 58.026 56.400 0.044 0.000 0.799 93 E CB 0.023 29.746 29.700 0.038 0.000 0.752 93 E HN 0.401 nan 8.360 nan 0.000 0.449 94 N N 0.089 118.808 118.700 0.033 0.000 2.120 94 N HA -0.155 4.585 4.740 0.000 0.000 0.188 94 N C 1.649 177.183 175.510 0.041 0.000 1.024 94 N CA 1.832 54.900 53.050 0.031 0.000 0.852 94 N CB -0.229 38.272 38.487 0.024 0.000 1.003 94 N HN 0.253 nan 8.380 nan 0.000 0.424 95 A N 0.005 122.850 122.820 0.042 0.000 1.858 95 A HA -0.074 4.246 4.320 0.000 0.000 0.216 95 A C 2.400 180.008 177.584 0.040 0.000 1.190 95 A CA 1.708 53.770 52.037 0.042 0.000 0.617 95 A CB -1.023 18.002 19.000 0.041 0.000 0.827 95 A HN 0.183 nan 8.150 nan 0.000 0.443 96 V N 0.098 120.038 119.914 0.043 0.000 2.407 96 V HA -0.187 3.933 4.120 0.000 0.000 0.248 96 V C 2.781 178.916 176.094 0.068 0.000 1.055 96 V CA 1.887 64.216 62.300 0.049 0.000 1.049 96 V CB -1.491 30.362 31.823 0.049 0.000 0.662 96 V HN 0.637 nan 8.190 nan 0.000 0.455 97 G N 0.112 108.949 108.800 0.062 0.000 2.459 97 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 97 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 97 G C 1.370 176.330 174.900 0.101 0.000 1.183 97 G CA 1.206 46.346 45.100 0.067 0.000 0.776 97 G HN 0.617 nan 8.290 nan 0.000 0.552 98 N N 1.009 119.765 118.700 0.095 0.000 2.069 98 N HA -0.123 4.617 4.740 0.000 0.000 0.191 98 N C 2.618 178.241 175.510 0.188 0.000 1.031 98 N CA 0.931 54.061 53.050 0.134 0.000 0.852 98 N CB -0.223 38.321 38.487 0.096 0.000 1.018 98 N HN 0.353 nan 8.380 nan 0.000 0.423 99 A N 1.779 124.689 122.820 0.151 0.000 1.892 99 A HA -0.239 4.081 4.320 0.000 0.000 0.218 99 A C 1.747 179.520 177.584 0.315 0.000 1.188 99 A CA 1.893 54.066 52.037 0.226 0.000 0.631 99 A CB -0.513 18.534 19.000 0.078 0.000 0.822 99 A HN 0.210 nan 8.150 nan 0.000 0.447 100 D N -1.571 118.950 120.400 0.202 0.000 2.117 100 D HA -0.144 4.496 4.640 0.000 0.000 0.197 100 D C 1.673 178.067 176.300 0.157 0.000 0.987 100 D CA 1.703 55.802 54.000 0.165 0.000 0.829 100 D CB -0.568 40.306 40.800 0.123 0.000 0.961 100 D HN 0.705 nan 8.370 nan 0.000 0.460 101 H N 0.657 119.773 119.070 0.075 0.000 2.560 101 H HA 0.020 4.576 4.556 0.000 0.000 0.283 101 H C 1.308 176.659 175.328 0.038 0.000 1.028 101 H CA 1.153 57.230 56.048 0.048 0.000 1.221 101 H CB 0.125 29.914 29.762 0.045 0.000 1.363 101 H HN 0.148 nan 8.280 nan 0.000 0.594 102 Q N -1.649 118.163 119.800 0.019 0.000 2.281 102 Q HA 0.226 4.566 4.340 0.000 0.000 0.215 102 Q C 1.072 176.917 176.000 -0.258 0.000 0.867 102 Q CA 0.319 56.067 55.803 -0.092 0.000 0.940 102 Q CB 1.268 30.081 28.738 0.126 0.000 1.111 102 Q HN 0.604 nan 8.270 nan 0.000 0.513 103 G N 0.257 108.958 108.800 -0.164 0.000 2.218 103 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 103 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 103 G C -0.026 174.756 174.900 -0.197 0.000 0.994 103 G CA -0.426 44.538 45.100 -0.227 0.000 0.637 103 G HN 0.209 nan 8.290 nan 0.000 0.505 104 F N 0.991 120.939 119.950 -0.004 0.000 2.284 104 F HA 0.593 5.120 4.527 0.000 0.000 0.297 104 F C 0.840 176.646 175.800 0.010 0.000 1.215 104 F CA -0.182 57.820 58.000 0.003 0.000 1.120 104 F CB 0.412 39.415 39.000 0.006 0.000 1.426 104 F HN -0.041 nan 8.300 nan 0.000 0.514 105 D N 0.028 120.579 120.400 0.252 0.000 2.505 105 D HA 0.244 4.884 4.640 0.000 0.000 0.242 105 D C 1.140 177.506 176.300 0.110 0.000 1.136 105 D CA -0.070 54.012 54.000 0.136 0.000 0.954 105 D CB 0.490 41.347 40.800 0.095 0.000 1.002 105 D HN 0.558 nan 8.370 nan 0.000 0.512 106 G N 2.717 111.582 108.800 0.109 0.000 2.766 106 G HA2 -0.394 3.566 3.960 0.000 0.000 0.222 106 G HA3 -0.394 3.566 3.960 0.000 0.000 0.222 106 G C 1.211 176.134 174.900 0.039 0.000 1.225 106 G CA 0.992 46.130 45.100 0.064 0.000 0.784 106 G HN 0.592 nan 8.290 nan 0.000 0.631 107 E N 0.676 120.903 120.200 0.045 0.000 2.147 107 E HA -0.148 4.202 4.350 0.000 0.000 0.199 107 E C 2.775 179.393 176.600 0.030 0.000 1.005 107 E CA 0.903 57.326 56.400 0.038 0.000 0.810 107 E CB -0.259 29.465 29.700 0.040 0.000 0.736 107 E HN 0.481 nan 8.360 nan 0.000 0.460 108 A N 0.693 123.532 122.820 0.032 0.000 2.167 108 A HA 0.017 4.337 4.320 0.000 0.000 0.214 108 A C 1.272 178.863 177.584 0.012 0.000 1.151 108 A CA 0.145 52.198 52.037 0.026 0.000 0.735 108 A CB -0.201 18.821 19.000 0.035 0.000 0.802 108 A HN 0.109 nan 8.150 nan 0.000 0.467 109 M N 0.634 120.232 119.600 -0.003 0.000 2.245 109 M HA 0.108 4.588 4.480 0.000 0.000 0.330 109 M C -0.152 176.132 176.300 -0.027 0.000 1.098 109 M CA 0.371 55.649 55.300 -0.037 0.000 1.172 109 M CB 0.740 33.282 32.600 -0.097 0.000 1.467 109 M HN 0.134 nan 8.290 nan 0.000 0.454 110 T N 3.540 118.074 114.554 -0.032 0.000 2.856 110 T HA 0.378 4.728 4.350 0.000 0.000 0.292 110 T C 0.293 174.983 174.700 -0.016 0.000 0.980 110 T CA -0.486 61.603 62.100 -0.019 0.000 1.091 110 T CB 0.279 69.137 68.868 -0.016 0.000 0.936 110 T HN 0.437 nan 8.240 nan 0.000 0.503 111 I N 4.003 124.572 120.570 -0.002 0.000 2.455 111 I HA 0.053 4.223 4.170 0.000 0.000 0.303 111 I C 1.817 177.949 176.117 0.024 0.000 1.180 111 I CA 0.038 61.347 61.300 0.015 0.000 1.469 111 I CB 0.111 38.122 38.000 0.019 0.000 1.480 111 I HN 0.698 nan 8.210 nan 0.000 0.669 112 K N 4.864 125.285 120.400 0.034 0.000 2.057 112 K HA -0.118 4.202 4.320 0.000 0.000 0.207 112 K C 0.659 177.342 176.600 0.139 0.000 1.049 112 K CA 1.286 57.609 56.287 0.060 0.000 0.931 112 K CB 0.274 32.800 32.500 0.042 0.000 0.714 112 K HN 0.558 nan 8.250 nan 0.000 0.440 113 H N -1.078 118.011 119.070 0.032 0.000 2.954 113 H HA 0.368 4.924 4.556 0.000 0.000 0.361 113 H C -2.127 173.257 175.328 0.092 0.000 1.122 113 H CA -0.713 55.371 56.048 0.060 0.000 1.217 113 H CB 2.102 31.907 29.762 0.073 0.000 1.776 113 H HN -0.053 nan 8.280 nan 0.000 0.533 114 V N 3.651 123.274 119.914 -0.485 0.000 2.823 114 V HA 0.703 4.823 4.120 0.000 0.000 0.296 114 V C -1.831 174.097 176.094 -0.277 0.000 1.250 114 V CA 0.271 62.425 62.300 -0.243 0.000 0.939 114 V CB 1.200 33.029 31.823 0.011 0.000 1.062 114 V HN 1.057 nan 8.190 nan 0.000 0.433 115 A N 5.060 127.793 122.820 -0.145 0.000 2.574 115 A HA 1.019 5.339 4.320 0.000 0.000 0.297 115 A C -0.598 177.027 177.584 0.067 0.000 1.062 115 A CA -0.082 51.916 52.037 -0.065 0.000 0.686 115 A CB 1.875 20.815 19.000 -0.101 0.000 1.285 115 A HN 2.237 nan 8.150 nan 0.000 0.403 116 A N 1.069 123.912 122.820 0.038 0.000 2.312 116 A HA 0.818 5.138 4.320 0.000 0.000 0.328 116 A C -0.786 176.881 177.584 0.137 0.000 1.158 116 A CA -0.336 51.824 52.037 0.204 0.000 0.821 116 A CB 0.413 19.589 19.000 0.293 0.000 1.170 116 A HN 0.981 nan 8.150 nan 0.000 0.490 117 H N 0.255 119.460 119.070 0.225 0.000 2.759 117 H HA 0.423 4.979 4.556 0.000 0.000 0.354 117 H C -0.556 174.580 175.328 -0.321 0.000 1.074 117 H CA -0.621 55.439 56.048 0.021 0.000 1.226 117 H CB 1.580 31.325 29.762 -0.028 0.000 1.648 117 H HN 0.668 nan 8.280 nan 0.000 0.529 118 K N 2.528 122.482 120.400 -0.743 0.000 2.316 118 K HA 0.210 4.530 4.320 0.000 0.000 0.289 118 K C -0.076 176.324 176.600 -0.333 0.000 1.070 118 K CA -0.149 55.667 56.287 -0.784 0.000 0.928 118 K CB 0.478 32.288 32.500 -1.149 0.000 1.039 118 K HN 0.448 nan 8.250 nan 0.000 0.480 119 V N 3.114 122.900 119.914 -0.213 0.000 3.650 119 V HA 0.236 4.356 4.120 0.000 0.000 0.271 119 V C 0.774 176.797 176.094 -0.118 0.000 1.281 119 V CA 0.727 62.947 62.300 -0.134 0.000 1.120 119 V CB -0.025 31.737 31.823 -0.102 0.000 0.856 119 V HN 1.052 nan 8.190 nan 0.000 0.443 120 G N -0.224 108.494 108.800 -0.136 0.000 2.341 120 G HA2 0.277 4.237 3.960 0.000 0.000 0.293 120 G HA3 0.277 4.237 3.960 0.000 0.000 0.293 120 G C -1.685 173.158 174.900 -0.096 0.000 1.298 120 G CA -0.744 44.295 45.100 -0.101 0.000 0.868 120 G HN 0.101 nan 8.290 nan 0.000 0.540 121 E N -0.187 119.971 120.200 -0.069 0.000 2.272 121 E HA 0.372 4.722 4.350 0.000 0.000 0.269 121 E C -0.777 175.802 176.600 -0.036 0.000 0.877 121 E CA -0.691 55.675 56.400 -0.057 0.000 0.755 121 E CB 2.728 32.396 29.700 -0.054 0.000 1.192 121 E HN 0.525 nan 8.360 nan 0.000 0.422 122 Q N 2.931 122.715 119.800 -0.027 0.000 2.314 122 Q HA 0.099 4.439 4.340 0.000 0.000 0.257 122 Q C -0.726 175.276 176.000 0.004 0.000 0.975 122 Q CA -0.226 55.572 55.803 -0.009 0.000 0.933 122 Q CB 0.737 29.473 28.738 -0.002 0.000 1.195 122 Q HN 0.430 nan 8.270 nan 0.000 0.426 123 Q N 2.155 121.962 119.800 0.012 0.000 2.304 123 Q HA 0.454 4.794 4.340 0.000 0.000 0.260 123 Q C -0.266 175.768 176.000 0.057 0.000 0.965 123 Q CA -0.125 55.695 55.803 0.029 0.000 0.898 123 Q CB 1.468 30.219 28.738 0.021 0.000 1.196 123 Q HN 0.761 nan 8.270 nan 0.000 0.402 124 G N 1.498 110.355 108.800 0.096 0.000 2.605 124 G HA2 0.680 4.640 3.960 0.000 0.000 0.296 124 G HA3 0.680 4.640 3.960 0.000 0.000 0.296 124 G C -1.400 173.600 174.900 0.167 0.000 1.304 124 G CA -0.593 44.594 45.100 0.146 0.000 0.941 124 G HN 0.380 nan 8.290 nan 0.000 0.475 125 R N -0.361 120.217 120.500 0.130 0.000 2.538 125 R HA 0.554 4.894 4.340 0.000 0.000 0.292 125 R C -0.975 175.325 176.300 -0.000 0.000 1.008 125 R CA -0.837 55.318 56.100 0.091 0.000 0.896 125 R CB 1.721 32.047 30.300 0.042 0.000 1.187 125 R HN 0.525 nan 8.270 nan 0.000 0.440 126 K N 4.478 124.861 120.400 -0.029 0.000 2.274 126 K HA 0.588 4.908 4.320 0.000 0.000 0.262 126 K C -2.614 173.894 176.600 -0.154 0.000 0.961 126 K CA -2.140 53.990 56.287 -0.260 0.000 0.833 126 K CB 1.577 33.706 32.500 -0.617 0.000 1.102 126 K HN 0.265 nan 8.250 nan 0.000 0.436 127 P HA 0.206 nan 4.420 nan 0.000 0.271 127 P C -0.822 176.422 177.300 -0.094 0.000 1.220 127 P CA -0.314 62.726 63.100 -0.099 0.000 0.768 127 P CB 0.790 32.434 31.700 -0.094 0.000 0.848 128 R N 1.740 122.210 120.500 -0.051 0.000 2.943 128 R HA 0.771 5.111 4.340 0.000 0.000 0.246 128 R C -0.007 176.278 176.300 -0.024 0.000 1.201 128 R CA -1.142 54.939 56.100 -0.033 0.000 1.056 128 R CB 0.841 31.137 30.300 -0.006 0.000 1.243 128 R HN 0.439 nan 8.270 nan 0.000 0.498 129 A N 0.868 123.680 122.820 -0.014 0.000 2.327 129 A HA 0.335 4.655 4.320 0.000 0.000 0.255 129 A C 0.478 178.059 177.584 -0.005 0.000 1.099 129 A CA -0.146 51.885 52.037 -0.010 0.000 0.801 129 A CB -0.001 18.996 19.000 -0.004 0.000 1.062 129 A HN 0.792 nan 8.150 nan 0.000 0.496 130 M N -1.002 118.595 119.600 -0.005 0.000 2.751 130 M HA -0.199 4.281 4.480 0.000 0.000 0.199 130 M C 0.957 177.255 176.300 -0.003 0.000 0.550 130 M CA 1.334 56.633 55.300 -0.002 0.000 0.640 130 M CB -2.846 29.755 32.600 0.001 0.000 2.351 130 M HN 2.419 nan 8.290 nan 0.000 0.613 131 G N 0.718 109.513 108.800 -0.007 0.000 2.198 131 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 131 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 131 G C 0.118 175.014 174.900 -0.005 0.000 1.025 131 G CA 0.901 45.997 45.100 -0.007 0.000 0.769 131 G HN 0.922 nan 8.290 nan 0.000 0.507 132 R N -0.401 120.097 120.500 -0.005 0.000 2.807 132 R HA 0.843 5.183 4.340 0.000 0.000 0.276 132 R C -0.403 175.896 176.300 -0.002 0.000 0.979 132 R CA -0.069 56.032 56.100 0.000 0.000 0.928 132 R CB 1.701 32.005 30.300 0.006 0.000 1.191 132 R HN 0.863 nan 8.270 nan 0.000 0.471 133 A N 1.266 124.089 122.820 0.004 0.000 2.413 133 A HA 0.664 4.984 4.320 0.000 0.000 0.307 133 A C -1.055 176.548 177.584 0.031 0.000 1.087 133 A CA -0.590 51.450 52.037 0.005 0.000 0.750 133 A CB 1.795 20.794 19.000 -0.002 0.000 1.296 133 A HN 0.891 nan 8.150 nan 0.000 0.423 134 S N 0.134 115.867 115.700 0.056 0.000 2.632 134 S HA 0.831 5.301 4.470 0.000 0.000 0.289 134 S C 0.094 174.781 174.600 0.145 0.000 1.115 134 S CA -0.180 58.076 58.200 0.093 0.000 0.889 134 S CB 1.253 64.518 63.200 0.109 0.000 1.116 134 S HN 2.168 nan 8.310 nan 0.000 0.486 135 A N 1.057 123.957 122.820 0.133 0.000 2.520 135 A HA 0.385 4.705 4.320 0.000 0.000 0.235 135 A C -0.305 177.444 177.584 0.275 0.000 1.065 135 A CA -0.125 52.000 52.037 0.148 0.000 0.764 135 A CB -0.184 18.861 19.000 0.076 0.000 1.002 135 A HN 1.015 nan 8.150 nan 0.000 0.502 136 W N 3.906 125.205 121.300 -0.003 0.000 1.660 136 W HA 0.183 4.843 4.660 0.000 0.000 0.312 136 W C -1.276 175.240 176.519 -0.004 0.000 0.987 136 W CA -0.778 56.566 57.345 -0.002 0.000 1.268 136 W CB 0.606 30.066 29.460 0.000 0.000 1.360 136 W HN 0.850 nan 8.180 nan 0.000 0.352 137 N N 1.155 119.817 118.700 -0.064 0.000 2.485 137 N HA 0.476 5.216 4.740 0.000 0.000 0.280 137 N C -0.611 174.832 175.510 -0.111 0.000 1.205 137 N CA -0.311 52.708 53.050 -0.053 0.000 0.959 137 N CB 1.617 40.081 38.487 -0.038 0.000 1.206 137 N HN -0.087 nan 8.380 nan 0.000 0.545 138 S N 0.815 116.478 115.700 -0.062 0.000 2.519 138 S HA 0.505 4.975 4.470 0.000 0.000 0.309 138 S C -2.624 171.940 174.600 -0.061 0.000 1.100 138 S CA -1.087 57.075 58.200 -0.064 0.000 1.059 138 S CB 2.007 65.191 63.200 -0.028 0.000 1.008 138 S HN 0.327 nan 8.310 nan 0.000 0.478 139 P HA 0.210 nan 4.420 nan 0.000 0.271 139 P C -0.935 176.330 177.300 -0.058 0.000 1.218 139 P CA -0.350 62.708 63.100 -0.070 0.000 0.780 139 P CB 0.377 32.047 31.700 -0.050 0.000 0.901 140 Q N 0.826 120.577 119.800 -0.082 0.000 2.341 140 Q HA 0.492 4.832 4.340 0.000 0.000 0.268 140 Q C -1.145 174.803 176.000 -0.087 0.000 1.013 140 Q CA -0.820 54.942 55.803 -0.067 0.000 0.798 140 Q CB 1.806 30.504 28.738 -0.067 0.000 1.253 140 Q HN 0.176 nan 8.270 nan 0.000 0.457 141 V N 2.330 122.219 119.914 -0.041 0.000 2.495 141 V HA 0.358 4.478 4.120 0.000 0.000 0.298 141 V C -0.662 175.423 176.094 -0.016 0.000 1.031 141 V CA -0.766 61.525 62.300 -0.015 0.000 0.871 141 V CB 2.047 33.925 31.823 0.092 0.000 0.988 141 V HN 0.682 nan 8.190 nan 0.000 0.432 142 D N 1.964 122.361 120.400 -0.006 0.000 2.198 142 D HA 0.721 5.361 4.640 0.000 0.000 0.247 142 D C -1.002 175.319 176.300 0.036 0.000 1.010 142 D CA -0.007 53.978 54.000 -0.026 0.000 0.880 142 D CB 2.221 42.982 40.800 -0.065 0.000 1.209 142 D HN 0.433 nan 8.370 nan 0.000 0.451 143 V N 1.308 121.201 119.914 -0.036 0.000 2.817 143 V HA 0.406 4.526 4.120 0.000 0.000 0.303 143 V C -1.635 174.422 176.094 -0.062 0.000 1.151 143 V CA -0.666 61.622 62.300 -0.020 0.000 0.929 143 V CB 1.836 33.546 31.823 -0.189 0.000 1.030 143 V HN 0.630 nan 8.190 nan 0.000 0.427 144 E N 6.107 126.313 120.200 0.011 0.000 2.191 144 E HA 0.744 5.094 4.350 0.000 0.000 0.274 144 E C -1.262 175.413 176.600 0.125 0.000 0.948 144 E CA -0.959 55.457 56.400 0.027 0.000 0.802 144 E CB 2.713 32.428 29.700 0.025 0.000 1.137 144 E HN 0.516 nan 8.360 nan 0.000 0.397 145 L N 2.932 124.287 121.223 0.221 0.000 2.436 145 L HA 0.515 4.855 4.340 0.000 0.000 0.268 145 L C -1.806 175.194 176.870 0.216 0.000 0.974 145 L CA -0.610 54.337 54.840 0.178 0.000 0.826 145 L CB 1.722 43.844 42.059 0.104 0.000 1.291 145 L HN 0.722 nan 8.230 nan 0.000 0.406 146 I N 6.060 126.734 120.570 0.173 0.000 2.410 146 I HA 0.393 4.563 4.170 0.000 0.000 0.286 146 I C -0.765 175.367 176.117 0.024 0.000 1.009 146 I CA -0.536 60.814 61.300 0.084 0.000 1.111 146 I CB 1.638 39.702 38.000 0.108 0.000 1.262 146 I HN 0.449 nan 8.210 nan 0.000 0.443 147 L N 5.983 127.179 121.223 -0.045 0.000 2.343 147 L HA 0.568 4.908 4.340 0.000 0.000 0.275 147 L C -0.051 176.726 176.870 -0.155 0.000 1.056 147 L CA -0.325 54.464 54.840 -0.085 0.000 0.804 147 L CB 1.576 43.569 42.059 -0.109 0.000 1.203 147 L HN 0.619 nan 8.230 nan 0.000 0.440 148 E N 1.779 121.897 120.200 -0.137 0.000 2.331 148 E HA 0.239 4.589 4.350 0.000 0.000 0.275 148 E C -1.201 175.323 176.600 -0.126 0.000 0.895 148 E CA -0.714 55.596 56.400 -0.150 0.000 0.753 148 E CB 1.779 31.434 29.700 -0.075 0.000 1.216 148 E HN 0.539 nan 8.360 nan 0.000 0.434 149 E N 3.478 123.601 120.200 -0.128 0.000 2.442 149 E HA 0.051 4.401 4.350 0.000 0.000 0.262 149 E C -2.007 174.588 176.600 -0.009 0.000 1.004 149 E CA -0.981 55.398 56.400 -0.035 0.000 0.928 149 E CB 0.266 30.002 29.700 0.059 0.000 0.937 149 E HN 0.340 nan 8.360 nan 0.000 0.446 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.104 63.100 0.006 0.000 0.800 150 P CB 0.000 31.707 31.700 0.012 0.000 0.726