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 1kd1_1_S DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.831 174.900 -0.116 0.000 0.946 1 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 2 I N -1.683 118.788 120.570 -0.165 0.000 3.110 2 I HA 0.829 4.999 4.170 0.000 0.000 0.314 2 I C 0.038 176.012 176.117 -0.238 0.000 1.020 2 I CA -0.577 60.581 61.300 -0.236 0.000 1.169 2 I CB 1.641 39.412 38.000 -0.381 0.000 1.437 2 I HN 0.361 nan 8.210 nan 0.000 0.595 3 S N 0.301 115.852 115.700 -0.249 0.000 2.599 3 S HA 0.491 4.961 4.470 0.000 0.000 0.287 3 S C -1.126 173.332 174.600 -0.238 0.000 1.105 3 S CA -0.460 57.620 58.200 -0.202 0.000 0.899 3 S CB 1.201 64.357 63.200 -0.074 0.000 1.100 3 S HN 0.455 nan 8.310 nan 0.000 0.482 4 Y N 2.024 122.301 120.300 -0.038 0.000 2.721 4 Y HA -0.013 4.537 4.550 0.000 0.000 0.329 4 Y C 1.929 177.805 175.900 -0.041 0.000 1.211 4 Y CA 0.223 58.310 58.100 -0.020 0.000 1.512 4 Y CB 0.244 38.698 38.460 -0.010 0.000 1.249 4 Y HN 0.765 nan 8.280 nan 0.000 0.549 5 S N 0.391 116.134 115.700 0.071 0.000 2.593 5 S HA 0.239 4.709 4.470 0.000 0.000 0.217 5 S C 0.191 174.762 174.600 -0.047 0.000 0.966 5 S CA -0.209 58.000 58.200 0.015 0.000 0.914 5 S CB -0.161 63.072 63.200 0.056 0.000 0.776 5 S HN 0.275 nan 8.310 nan 0.000 0.523 6 V N 1.423 121.289 119.914 -0.080 0.000 2.962 6 V HA 0.388 4.508 4.120 0.000 0.000 0.313 6 V C -0.521 175.533 176.094 -0.066 0.000 1.099 6 V CA -1.115 61.091 62.300 -0.156 0.000 0.971 6 V CB 2.162 33.743 31.823 -0.403 0.000 1.028 6 V HN 0.282 nan 8.190 nan 0.000 0.430 7 E N 1.881 122.043 120.200 -0.064 0.000 2.331 7 E HA 0.642 4.992 4.350 0.000 0.000 0.272 7 E C -0.397 176.165 176.600 -0.063 0.000 1.036 7 E CA -0.309 56.062 56.400 -0.049 0.000 0.864 7 E CB 1.626 31.304 29.700 -0.036 0.000 1.035 7 E HN 0.812 nan 8.360 nan 0.000 0.408 8 A N 3.072 125.847 122.820 -0.075 0.000 2.359 8 A HA 0.181 4.501 4.320 0.000 0.000 0.303 8 A C -0.941 176.604 177.584 -0.064 0.000 1.066 8 A CA -0.823 51.163 52.037 -0.084 0.000 0.730 8 A CB 1.224 20.140 19.000 -0.141 0.000 1.211 8 A HN 0.611 nan 8.150 nan 0.000 0.439 9 D N 4.678 125.053 120.400 -0.042 0.000 2.339 9 D HA 0.159 4.799 4.640 0.000 0.000 0.256 9 D C -1.240 175.055 176.300 -0.008 0.000 1.214 9 D CA -1.450 52.539 54.000 -0.018 0.000 0.877 9 D CB 1.371 42.169 40.800 -0.002 0.000 1.111 9 D HN 0.274 nan 8.370 nan 0.000 0.478 10 P HA -0.137 nan 4.420 nan 0.000 0.219 10 P C 0.563 177.928 177.300 0.108 0.000 1.146 10 P CA 0.786 63.903 63.100 0.028 0.000 0.808 10 P CB 0.573 32.282 31.700 0.015 0.000 0.779 11 D N -0.286 120.173 120.400 0.098 0.000 2.277 11 D HA -0.036 4.604 4.640 0.000 0.000 0.208 11 D C 1.381 177.839 176.300 0.262 0.000 0.962 11 D CA 1.583 55.665 54.000 0.135 0.000 0.865 11 D CB -0.067 40.771 40.800 0.064 0.000 0.939 11 D HN 0.344 nan 8.370 nan 0.000 0.510 12 T N -3.010 111.670 114.554 0.209 0.000 3.337 12 T HA 0.265 4.615 4.350 0.000 0.000 0.299 12 T C 0.216 174.895 174.700 -0.034 0.000 0.998 12 T CA -0.464 61.766 62.100 0.217 0.000 0.948 12 T CB 0.672 69.605 68.868 0.108 0.000 1.170 12 T HN -0.281 nan 8.240 nan 0.000 0.508 13 T N 1.764 116.251 114.554 -0.113 0.000 2.912 13 T HA 0.760 5.110 4.350 0.000 0.000 0.299 13 T C -1.341 173.159 174.700 -0.333 0.000 1.052 13 T CA -0.468 61.482 62.100 -0.251 0.000 0.996 13 T CB 1.758 70.548 68.868 -0.129 0.000 1.070 13 T HN 0.519 nan 8.240 nan 0.000 0.465 14 A N 3.246 125.854 122.820 -0.354 0.000 2.355 14 A HA 0.856 5.176 4.320 0.000 0.000 0.317 14 A C -0.622 176.870 177.584 -0.154 0.000 1.094 14 A CA -0.748 51.139 52.037 -0.251 0.000 0.764 14 A CB 1.135 19.955 19.000 -0.300 0.000 1.230 14 A HN 0.735 nan 8.150 nan 0.000 0.448 15 K N 0.145 120.474 120.400 -0.118 0.000 2.350 15 K HA 0.888 5.208 4.320 0.000 0.000 0.241 15 K C -0.661 175.963 176.600 0.039 0.000 0.994 15 K CA -0.599 55.634 56.287 -0.091 0.000 0.839 15 K CB 2.565 34.861 32.500 -0.339 0.000 1.244 15 K HN 1.085 nan 8.250 nan 0.000 0.443 16 A N 1.286 124.207 122.820 0.169 0.000 2.597 16 A HA 0.714 5.034 4.320 0.000 0.000 0.292 16 A C -1.666 176.009 177.584 0.151 0.000 1.057 16 A CA -0.744 51.376 52.037 0.138 0.000 0.674 16 A CB 1.382 20.414 19.000 0.053 0.000 1.278 16 A HN 0.601 nan 8.150 nan 0.000 0.416 17 M N 0.877 120.508 119.600 0.051 0.000 2.520 17 M HA 0.494 4.974 4.480 0.000 0.000 0.280 17 M C -1.679 174.582 176.300 -0.065 0.000 1.232 17 M CA -0.273 55.002 55.300 -0.041 0.000 0.892 17 M CB 2.353 34.890 32.600 -0.106 0.000 1.728 17 M HN 0.605 nan 8.290 nan 0.000 0.475 18 L N 1.710 122.875 121.223 -0.097 0.000 2.342 18 L HA 0.705 5.045 4.340 0.000 0.000 0.271 18 L C -0.566 176.263 176.870 -0.070 0.000 1.008 18 L CA -1.072 53.717 54.840 -0.087 0.000 0.818 18 L CB 1.719 43.703 42.059 -0.124 0.000 1.296 18 L HN 0.545 nan 8.230 nan 0.000 0.427 19 R N 1.649 122.119 120.500 -0.050 0.000 2.561 19 R HA 0.266 4.606 4.340 0.000 0.000 0.297 19 R C -0.470 175.810 176.300 -0.033 0.000 0.969 19 R CA -0.729 55.343 56.100 -0.046 0.000 0.879 19 R CB 1.661 31.935 30.300 -0.043 0.000 1.178 19 R HN 0.661 nan 8.270 nan 0.000 0.445 20 E N 1.460 121.640 120.200 -0.033 0.000 2.294 20 E HA -0.249 4.101 4.350 0.000 0.000 0.228 20 E C -0.345 176.248 176.600 -0.013 0.000 1.253 20 E CA 0.708 57.092 56.400 -0.027 0.000 0.716 20 E CB -0.490 29.194 29.700 -0.027 0.000 1.184 20 E HN 0.192 nan 8.360 nan 0.000 0.374 21 R N 0.972 121.471 120.500 -0.002 0.000 2.491 21 R HA 0.121 4.461 4.340 0.000 0.000 0.283 21 R C 0.491 176.803 176.300 0.021 0.000 1.072 21 R CA 0.149 56.258 56.100 0.015 0.000 1.048 21 R CB 0.389 30.707 30.300 0.030 0.000 0.983 21 R HN 0.314 nan 8.270 nan 0.000 0.450 22 Q N 4.144 123.956 119.800 0.021 0.000 2.490 22 Q HA 0.299 4.639 4.340 0.000 0.000 0.226 22 Q C 0.092 176.110 176.000 0.031 0.000 1.132 22 Q CA 0.066 55.879 55.803 0.016 0.000 0.928 22 Q CB 0.448 29.193 28.738 0.012 0.000 1.299 22 Q HN 0.474 nan 8.270 nan 0.000 0.528 23 M N -1.738 117.885 119.600 0.039 0.000 2.682 23 M HA 0.428 4.908 4.480 0.000 0.000 0.272 23 M C -0.636 175.682 176.300 0.031 0.000 1.232 23 M CA -1.080 54.254 55.300 0.056 0.000 0.849 23 M CB 1.725 34.390 32.600 0.108 0.000 1.695 23 M HN 0.116 nan 8.290 nan 0.000 0.481 24 S N 0.824 116.510 115.700 -0.023 0.000 2.596 24 S HA 0.056 4.526 4.470 0.000 0.000 0.298 24 S C 0.341 174.906 174.600 -0.058 0.000 1.255 24 S CA -0.216 57.874 58.200 -0.183 0.000 1.083 24 S CB -0.141 62.657 63.200 -0.669 0.000 0.837 24 S HN 0.650 nan 8.310 nan 0.000 0.499 25 F N 5.661 125.493 119.950 -0.197 0.000 2.259 25 F HA 0.119 4.646 4.527 0.000 0.000 0.298 25 F C 1.811 177.497 175.800 -0.191 0.000 1.088 25 F CA 1.328 59.243 58.000 -0.142 0.000 1.358 25 F CB -0.291 38.624 39.000 -0.140 0.000 1.040 25 F HN 0.673 nan 8.300 nan 0.000 0.505 26 K N -0.672 119.464 120.400 -0.440 0.000 2.057 26 K HA -0.163 4.157 4.320 0.000 0.000 0.206 26 K C 1.932 178.297 176.600 -0.391 0.000 1.050 26 K CA 1.833 57.761 56.287 -0.598 0.000 0.935 26 K CB -0.536 31.513 32.500 -0.751 0.000 0.715 26 K HN 0.474 nan 8.250 nan 0.000 0.439 27 H N -0.237 118.621 119.070 -0.353 0.000 2.423 27 H HA -0.028 4.528 4.556 0.000 0.000 0.297 27 H C 2.194 177.357 175.328 -0.274 0.000 1.075 27 H CA 0.759 56.620 56.048 -0.311 0.000 1.342 27 H CB 0.272 29.974 29.762 -0.101 0.000 1.395 27 H HN 0.107 nan 8.280 nan 0.000 0.530 28 S N 0.762 116.409 115.700 -0.088 0.000 2.355 28 S HA -0.121 4.349 4.470 0.000 0.000 0.222 28 S C 1.887 176.374 174.600 -0.187 0.000 1.031 28 S CA 0.959 59.118 58.200 -0.067 0.000 0.993 28 S CB -0.019 63.274 63.200 0.156 0.000 0.859 28 S HN 0.390 nan 8.310 nan 0.000 0.453 29 K N 1.820 122.018 120.400 -0.337 0.000 2.020 29 K HA -0.147 4.173 4.320 0.000 0.000 0.212 29 K C 2.470 178.925 176.600 -0.242 0.000 1.050 29 K CA 1.428 57.523 56.287 -0.320 0.000 0.929 29 K CB -0.534 31.729 32.500 -0.396 0.000 0.714 29 K HN 0.339 nan 8.250 nan 0.000 0.443 30 A N 1.674 124.338 122.820 -0.260 0.000 1.892 30 A HA -0.210 4.110 4.320 0.000 0.000 0.218 30 A C 2.217 179.702 177.584 -0.166 0.000 1.188 30 A CA 1.709 53.622 52.037 -0.207 0.000 0.631 30 A CB -0.781 18.071 19.000 -0.248 0.000 0.822 30 A HN 0.240 nan 8.150 nan 0.000 0.447 31 I N -0.522 119.902 120.570 -0.242 0.000 2.226 31 I HA -0.273 3.897 4.170 0.000 0.000 0.245 31 I C 3.001 178.930 176.117 -0.314 0.000 1.100 31 I CA 1.017 62.113 61.300 -0.340 0.000 1.374 31 I CB -0.434 37.112 38.000 -0.756 0.000 1.057 31 I HN 0.386 nan 8.210 nan 0.000 0.413 32 A N 0.890 123.556 122.820 -0.256 0.000 1.858 32 A HA -0.264 4.056 4.320 0.000 0.000 0.216 32 A C 2.442 179.978 177.584 -0.080 0.000 1.190 32 A CA 1.886 53.902 52.037 -0.034 0.000 0.617 32 A CB -0.752 18.279 19.000 0.052 0.000 0.827 32 A HN 0.337 nan 8.150 nan 0.000 0.443 33 R N -0.390 120.038 120.500 -0.119 0.000 2.112 33 R HA -0.275 4.065 4.340 0.000 0.000 0.242 33 R C 2.177 178.401 176.300 -0.126 0.000 1.137 33 R CA 2.302 58.328 56.100 -0.124 0.000 0.944 33 R CB -0.324 29.884 30.300 -0.153 0.000 0.857 33 R HN 0.562 nan 8.270 nan 0.000 0.435 34 E N 0.790 120.907 120.200 -0.138 0.000 2.077 34 E HA -0.167 4.183 4.350 0.000 0.000 0.193 34 E C 1.859 178.319 176.600 -0.233 0.000 0.989 34 E CA 1.843 58.135 56.400 -0.180 0.000 0.800 34 E CB -0.254 29.352 29.700 -0.156 0.000 0.746 34 E HN 0.669 nan 8.360 nan 0.000 0.452 35 I N -1.676 118.788 120.570 -0.177 0.000 3.428 35 I HA 0.112 4.282 4.170 0.000 0.000 0.286 35 I C 0.913 176.985 176.117 -0.075 0.000 1.287 35 I CA -0.102 61.113 61.300 -0.142 0.000 1.396 35 I CB -0.232 37.748 38.000 -0.033 0.000 1.062 35 I HN -0.144 nan 8.210 nan 0.000 0.471 36 K N 2.159 122.519 120.400 -0.067 0.000 2.448 36 K HA 0.261 4.581 4.320 0.000 0.000 0.278 36 K C 1.212 177.786 176.600 -0.044 0.000 1.009 36 K CA 1.100 57.363 56.287 -0.040 0.000 0.995 36 K CB 0.382 32.858 32.500 -0.040 0.000 0.917 36 K HN 0.465 nan 8.250 nan 0.000 0.481 37 G N 2.800 111.586 108.800 -0.022 0.000 2.253 37 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 37 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 37 G C -0.058 174.826 174.900 -0.027 0.000 0.998 37 G CA 0.271 45.357 45.100 -0.023 0.000 0.621 37 G HN 0.603 nan 8.290 nan 0.000 0.524 38 K N 0.535 120.913 120.400 -0.036 0.000 2.120 38 K HA 0.490 4.810 4.320 0.000 0.000 0.245 38 K C 0.172 176.767 176.600 -0.008 0.000 1.024 38 K CA 0.029 56.296 56.287 -0.033 0.000 0.906 38 K CB 0.525 32.991 32.500 -0.057 0.000 1.051 38 K HN 0.061 nan 8.250 nan 0.000 0.491 39 T N 1.029 115.583 114.554 0.000 0.000 2.856 39 T HA 0.152 4.502 4.350 0.000 0.000 0.292 39 T C 1.289 176.003 174.700 0.023 0.000 0.980 39 T CA -0.073 62.034 62.100 0.011 0.000 1.091 39 T CB 1.295 70.172 68.868 0.015 0.000 0.936 39 T HN 0.654 nan 8.240 nan 0.000 0.503 40 A N 3.975 126.809 122.820 0.024 0.000 1.940 40 A HA -0.131 4.189 4.320 0.000 0.000 0.221 40 A C 2.410 180.024 177.584 0.048 0.000 1.190 40 A CA 2.527 54.585 52.037 0.036 0.000 0.647 40 A CB -1.319 17.697 19.000 0.027 0.000 0.821 40 A HN 0.937 nan 8.150 nan 0.000 0.457 41 G N -0.900 107.926 108.800 0.043 0.000 2.402 41 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 41 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 41 G C 1.408 176.343 174.900 0.058 0.000 1.162 41 G CA 0.945 46.074 45.100 0.048 0.000 0.777 41 G HN 0.698 nan 8.290 nan 0.000 0.539 42 E N 0.651 120.882 120.200 0.051 0.000 2.077 42 E HA -0.044 4.306 4.350 0.000 0.000 0.193 42 E C 2.920 179.576 176.600 0.095 0.000 0.989 42 E CA 0.754 57.189 56.400 0.059 0.000 0.800 42 E CB -0.192 29.525 29.700 0.029 0.000 0.746 42 E HN 0.410 nan 8.360 nan 0.000 0.452 43 A N 1.130 124.001 122.820 0.084 0.000 1.902 43 A HA -0.149 4.171 4.320 0.000 0.000 0.217 43 A C 2.537 180.226 177.584 0.175 0.000 1.181 43 A CA 1.252 53.365 52.037 0.127 0.000 0.623 43 A CB -0.695 18.366 19.000 0.101 0.000 0.818 43 A HN 0.108 nan 8.150 nan 0.000 0.443 44 V N 0.743 120.732 119.914 0.124 0.000 2.261 44 V HA -0.264 3.856 4.120 0.000 0.000 0.246 44 V C 2.231 178.387 176.094 0.103 0.000 1.047 44 V CA 2.286 64.651 62.300 0.109 0.000 1.015 44 V CB -0.915 30.955 31.823 0.078 0.000 0.642 44 V HN 0.503 nan 8.190 nan 0.000 0.446 45 D N -1.017 119.442 120.400 0.098 0.000 2.133 45 D HA -0.232 4.408 4.640 0.000 0.000 0.195 45 D C 1.918 178.278 176.300 0.101 0.000 0.997 45 D CA 1.936 55.986 54.000 0.084 0.000 0.840 45 D CB -0.350 40.498 40.800 0.080 0.000 0.947 45 D HN 0.581 nan 8.370 nan 0.000 0.452 46 Y N 1.745 122.061 120.300 0.026 0.000 2.049 46 Y HA -0.224 4.326 4.550 0.000 0.000 0.277 46 Y C 2.378 178.294 175.900 0.027 0.000 1.143 46 Y CA 1.539 59.652 58.100 0.023 0.000 1.115 46 Y CB -0.686 37.783 38.460 0.016 0.000 0.975 46 Y HN -0.102 nan 8.280 nan 0.000 0.487 47 L N 0.203 121.426 121.223 -0.000 0.000 2.129 47 L HA -0.263 4.077 4.340 0.000 0.000 0.212 47 L C 2.310 179.120 176.870 -0.099 0.000 1.087 47 L CA 1.932 56.717 54.840 -0.092 0.000 0.757 47 L CB -0.712 41.399 42.059 0.085 0.000 0.896 47 L HN 0.395 nan 8.230 nan 0.000 0.434 48 E N 0.245 120.420 120.200 -0.042 0.000 2.150 48 E HA -0.168 4.182 4.350 0.000 0.000 0.193 48 E C 2.335 178.891 176.600 -0.073 0.000 0.985 48 E CA 1.023 57.403 56.400 -0.034 0.000 0.814 48 E CB -0.151 29.548 29.700 -0.002 0.000 0.752 48 E HN 0.527 nan 8.360 nan 0.000 0.466 49 A N 1.076 123.829 122.820 -0.112 0.000 1.969 49 A HA -0.099 4.221 4.320 0.000 0.000 0.218 49 A C 2.476 179.969 177.584 -0.151 0.000 1.169 49 A CA 0.833 52.798 52.037 -0.120 0.000 0.635 49 A CB -0.448 18.482 19.000 -0.117 0.000 0.810 49 A HN 0.091 nan 8.150 nan 0.000 0.445 50 V N 0.316 120.083 119.914 -0.244 0.000 2.270 50 V HA -0.267 3.853 4.120 0.000 0.000 0.245 50 V C 2.407 178.468 176.094 -0.054 0.000 1.043 50 V CA 2.081 64.285 62.300 -0.160 0.000 1.014 50 V CB -0.696 30.959 31.823 -0.279 0.000 0.645 50 V HN 0.584 nan 8.190 nan 0.000 0.447 51 I N 0.119 120.647 120.570 -0.069 0.000 2.264 51 I HA -0.251 3.919 4.170 0.000 0.000 0.248 51 I C 2.559 178.635 176.117 -0.068 0.000 1.111 51 I CA 1.686 62.961 61.300 -0.041 0.000 1.382 51 I CB -0.311 37.675 38.000 -0.023 0.000 1.060 51 I HN 0.343 nan 8.210 nan 0.000 0.418 52 E N 1.067 121.216 120.200 -0.085 0.000 2.208 52 E HA -0.064 4.286 4.350 0.000 0.000 0.193 52 E C 1.483 177.981 176.600 -0.170 0.000 0.988 52 E CA 1.018 57.357 56.400 -0.100 0.000 0.828 52 E CB -0.108 29.544 29.700 -0.079 0.000 0.763 52 E HN 0.435 nan 8.360 nan 0.000 0.478 53 G N 0.292 108.961 108.800 -0.218 0.000 2.130 53 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 53 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 53 G C 0.334 175.003 174.900 -0.386 0.000 0.999 53 G CA 0.401 45.200 45.100 -0.502 0.000 0.686 53 G HN 0.353 nan 8.290 nan 0.000 0.515 54 D N -0.676 119.636 120.400 -0.147 0.000 2.379 54 D HA 0.184 4.824 4.640 0.000 0.000 0.208 54 D C 0.869 177.189 176.300 0.033 0.000 1.065 54 D CA 0.664 54.629 54.000 -0.060 0.000 0.848 54 D CB 0.743 41.513 40.800 -0.050 0.000 0.949 54 D HN 0.464 nan 8.370 nan 0.000 0.509 55 Q N 1.074 120.918 119.800 0.074 0.000 2.274 55 Q HA 0.314 4.654 4.340 0.000 0.000 0.268 55 Q C -2.846 173.229 176.000 0.126 0.000 1.015 55 Q CA -1.849 53.994 55.803 0.067 0.000 0.775 55 Q CB 3.291 31.957 28.738 -0.120 0.000 1.256 55 Q HN -0.125 nan 8.270 nan 0.000 0.442 56 P HA 0.238 nan 4.420 nan 0.000 0.290 56 P C -0.864 176.345 177.300 -0.152 0.000 1.275 56 P CA -0.482 62.426 63.100 -0.320 0.000 0.841 56 P CB 1.539 33.009 31.700 -0.383 0.000 1.042 57 V N 5.237 125.008 119.914 -0.240 0.000 2.385 57 V HA 0.192 4.312 4.120 0.000 0.000 0.269 57 V C -2.036 174.071 176.094 0.020 0.000 1.043 57 V CA -1.905 60.402 62.300 0.012 0.000 0.906 57 V CB 0.677 32.562 31.823 0.104 0.000 0.995 57 V HN 0.515 nan 8.190 nan 0.000 0.467 58 P HA 0.084 nan 4.420 nan 0.000 0.266 58 P C -0.552 176.930 177.300 0.304 0.000 1.215 58 P CA 0.417 63.599 63.100 0.138 0.000 0.763 58 P CB 0.011 31.735 31.700 0.040 0.000 0.806 59 F N 3.648 123.615 119.950 0.027 0.000 2.351 59 F HA 0.215 4.742 4.527 0.000 0.000 0.362 59 F C 1.479 177.283 175.800 0.006 0.000 1.131 59 F CA -0.513 57.495 58.000 0.015 0.000 1.187 59 F CB 0.812 39.861 39.000 0.082 0.000 1.434 59 F HN 0.262 nan 8.300 nan 0.000 0.553 60 K N 1.558 121.854 120.400 -0.175 0.000 2.284 60 K HA -0.064 4.256 4.320 0.000 0.000 0.198 60 K C 1.569 177.983 176.600 -0.310 0.000 1.048 60 K CA 0.470 56.412 56.287 -0.575 0.000 0.987 60 K CB 0.347 32.287 32.500 -0.932 0.000 0.800 60 K HN 0.573 nan 8.250 nan 0.000 0.486 61 Q N -0.130 119.491 119.800 -0.298 0.000 2.481 61 Q HA 0.014 4.354 4.340 0.000 0.000 0.219 61 Q C 0.271 176.038 176.000 -0.387 0.000 0.920 61 Q CA 0.225 55.793 55.803 -0.391 0.000 0.915 61 Q CB 0.701 29.074 28.738 -0.609 0.000 1.057 61 Q HN 0.286 nan 8.270 nan 0.000 0.581 62 H N 2.040 121.053 119.070 -0.095 0.000 2.588 62 H HA 0.142 4.698 4.556 0.000 0.000 0.223 62 H C -0.399 174.973 175.328 0.073 0.000 1.804 62 H CA 0.002 56.010 56.048 -0.067 0.000 1.269 62 H CB -0.150 29.494 29.762 -0.197 0.000 1.670 62 H HN 0.429 nan 8.280 nan 0.000 0.539 63 N N -0.563 118.270 118.700 0.221 0.000 2.204 63 N HA -0.065 4.675 4.740 0.000 0.000 0.219 63 N C -0.191 175.445 175.510 0.210 0.000 1.151 63 N CA -0.398 52.830 53.050 0.296 0.000 0.867 63 N CB 0.075 38.777 38.487 0.359 0.000 1.043 63 N HN 0.002 nan 8.380 nan 0.000 0.516 64 S N -0.498 115.300 115.700 0.162 0.000 2.515 64 S HA 0.457 4.927 4.470 0.000 0.000 0.285 64 S C 1.453 176.116 174.600 0.106 0.000 1.265 64 S CA 0.000 58.270 58.200 0.116 0.000 1.079 64 S CB 0.426 63.681 63.200 0.092 0.000 0.877 64 S HN 0.664 nan 8.310 nan 0.000 0.493 65 G N 1.593 110.440 108.800 0.078 0.000 2.205 65 G HA2 -0.274 3.686 3.960 0.000 0.000 0.261 65 G HA3 -0.274 3.686 3.960 0.000 0.000 0.261 65 G C 0.116 175.049 174.900 0.056 0.000 0.980 65 G CA -0.038 45.095 45.100 0.054 0.000 0.632 65 G HN 1.025 nan 8.290 nan 0.000 0.533 66 V N 1.622 121.594 119.914 0.096 0.000 2.572 66 V HA 0.530 4.650 4.120 0.000 0.000 0.291 66 V C 1.470 177.597 176.094 0.055 0.000 1.039 66 V CA 0.287 62.639 62.300 0.086 0.000 1.055 66 V CB 1.135 33.048 31.823 0.150 0.000 0.969 66 V HN 0.734 nan 8.190 nan 0.000 0.482 67 G N 2.835 111.641 108.800 0.009 0.000 2.476 67 G HA2 0.331 4.291 3.960 0.000 0.000 0.269 67 G HA3 0.331 4.291 3.960 0.000 0.000 0.269 67 G C -0.246 174.698 174.900 0.074 0.000 1.195 67 G CA -0.428 44.659 45.100 -0.021 0.000 0.843 67 G HN 0.842 nan 8.290 nan 0.000 0.545 68 H N 0.405 119.428 119.070 -0.079 0.000 2.757 68 H HA 0.238 4.794 4.556 0.000 0.000 0.370 68 H C -0.164 175.116 175.328 -0.080 0.000 1.172 68 H CA -0.195 55.794 56.048 -0.099 0.000 1.426 68 H CB 0.862 30.559 29.762 -0.108 0.000 1.438 68 H HN 0.102 nan 8.280 nan 0.000 0.612 69 K N 1.147 121.562 120.400 0.024 0.000 2.507 69 K HA 0.094 4.414 4.320 0.000 0.000 0.252 69 K C 0.660 177.258 176.600 -0.004 0.000 0.943 69 K CA -0.377 55.909 56.287 -0.002 0.000 0.808 69 K CB 2.003 34.464 32.500 -0.066 0.000 1.142 69 K HN 0.738 nan 8.250 nan 0.000 0.426 70 S N 2.093 117.803 115.700 0.016 0.000 2.383 70 S HA -0.187 4.283 4.470 0.000 0.000 0.229 70 S C 1.355 175.963 174.600 0.012 0.000 1.030 70 S CA 1.061 59.267 58.200 0.010 0.000 1.002 70 S CB -0.108 63.103 63.200 0.017 0.000 0.829 70 S HN 0.563 nan 8.310 nan 0.000 0.467 71 K N 0.864 121.280 120.400 0.026 0.000 2.362 71 K HA 0.138 4.458 4.320 0.000 0.000 0.200 71 K C 0.006 176.626 176.600 0.033 0.000 1.046 71 K CA 0.268 56.576 56.287 0.035 0.000 0.952 71 K CB -0.265 32.269 32.500 0.056 0.000 0.753 71 K HN 0.253 nan 8.250 nan 0.000 0.466 72 V N 2.538 122.464 119.914 0.020 0.000 2.572 72 V HA -0.037 4.083 4.120 0.000 0.000 0.291 72 V C -0.182 175.937 176.094 0.041 0.000 1.039 72 V CA -0.127 62.197 62.300 0.041 0.000 1.055 72 V CB 0.923 32.778 31.823 0.053 0.000 0.969 72 V HN 0.138 nan 8.190 nan 0.000 0.482 73 D N 3.104 123.539 120.400 0.058 0.000 2.278 73 D HA 0.577 5.217 4.640 0.000 0.000 0.245 73 D C 0.804 177.152 176.300 0.079 0.000 1.052 73 D CA 0.730 54.758 54.000 0.048 0.000 0.834 73 D CB 1.394 42.214 40.800 0.032 0.000 1.194 73 D HN 0.775 nan 8.370 nan 0.000 0.481 74 G N 3.225 112.071 108.800 0.075 0.000 2.176 74 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 74 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 74 G C -0.077 174.969 174.900 0.242 0.000 0.979 74 G CA 0.290 45.457 45.100 0.113 0.000 0.641 74 G HN 0.498 nan 8.290 nan 0.000 0.530 75 W N -0.326 120.930 121.300 -0.074 0.000 2.940 75 W HA 0.438 5.098 4.660 0.000 0.000 0.394 75 W C -0.247 176.182 176.519 -0.150 0.000 1.155 75 W CA 0.459 57.745 57.345 -0.098 0.000 1.165 75 W CB 0.821 30.236 29.460 -0.075 0.000 1.492 75 W HN 0.091 nan 8.180 nan 0.000 0.593 76 D N 0.597 120.439 120.400 -0.929 0.000 2.932 76 D HA 0.243 4.883 4.640 0.000 0.000 0.294 76 D C 0.396 176.415 176.300 -0.468 0.000 1.119 76 D CA 0.229 53.755 54.000 -0.790 0.000 0.980 76 D CB -0.508 39.478 40.800 -1.355 0.000 1.361 76 D HN 0.297 nan 8.370 nan 0.000 0.466 77 A N -0.082 122.521 122.820 -0.361 0.000 2.354 77 A HA 0.703 5.023 4.320 0.000 0.000 0.269 77 A C 0.508 178.151 177.584 0.098 0.000 1.109 77 A CA 0.357 52.413 52.037 0.031 0.000 0.800 77 A CB 0.559 19.668 19.000 0.181 0.000 1.045 77 A HN 0.544 nan 8.150 nan 0.000 0.489 78 G N 0.717 109.420 108.800 -0.163 0.000 2.523 78 G HA2 0.595 4.555 3.960 0.000 0.000 0.291 78 G HA3 0.595 4.555 3.960 0.000 0.000 0.291 78 G C -1.029 173.341 174.900 -0.882 0.000 1.450 78 G CA -0.754 44.051 45.100 -0.492 0.000 0.790 78 G HN 0.833 nan 8.290 nan 0.000 0.496 79 R N -1.710 117.989 120.500 -1.335 0.000 2.929 79 R HA 0.503 4.843 4.340 0.000 0.000 0.259 79 R C -1.464 174.193 176.300 -1.072 0.000 1.141 79 R CA -0.888 54.494 56.100 -1.196 0.000 0.991 79 R CB 1.482 31.160 30.300 -1.036 0.000 1.287 79 R HN 0.501 nan 8.270 nan 0.000 0.450 80 Y N 0.170 120.296 120.300 -0.289 0.000 2.837 80 Y HA 0.320 4.870 4.550 0.000 0.000 0.356 80 Y C -2.125 173.680 175.900 -0.159 0.000 1.035 80 Y CA -2.141 55.845 58.100 -0.191 0.000 1.165 80 Y CB 0.836 39.207 38.460 -0.149 0.000 1.147 80 Y HN 0.196 nan 8.280 nan 0.000 0.628 81 P HA 0.017 nan 4.420 nan 0.000 0.252 81 P C 0.622 177.915 177.300 -0.011 0.000 1.694 81 P CA 0.185 63.205 63.100 -0.134 0.000 1.163 81 P CB 0.202 31.771 31.700 -0.217 0.000 1.934 82 E N 2.430 122.645 120.200 0.025 0.000 2.051 82 E HA -0.245 4.105 4.350 0.000 0.000 0.192 82 E C 1.675 178.315 176.600 0.067 0.000 0.991 82 E CA 0.983 57.407 56.400 0.039 0.000 0.799 82 E CB -0.305 29.414 29.700 0.032 0.000 0.748 82 E HN 0.189 nan 8.360 nan 0.000 0.449 83 K N 0.812 121.267 120.400 0.091 0.000 1.978 83 K HA -0.192 4.128 4.320 0.000 0.000 0.214 83 K C 2.331 179.019 176.600 0.146 0.000 1.049 83 K CA 1.640 57.994 56.287 0.112 0.000 0.939 83 K CB -0.468 32.107 32.500 0.124 0.000 0.721 83 K HN 0.222 nan 8.250 nan 0.000 0.441 84 A N 0.613 123.539 122.820 0.178 0.000 1.917 84 A HA -0.195 4.125 4.320 0.000 0.000 0.219 84 A C 2.184 179.920 177.584 0.253 0.000 1.182 84 A CA 2.338 54.514 52.037 0.230 0.000 0.633 84 A CB -0.767 18.350 19.000 0.194 0.000 0.819 84 A HN 0.420 nan 8.150 nan 0.000 0.448 85 S N -0.505 115.269 115.700 0.122 0.000 2.382 85 S HA -0.138 4.332 4.470 0.000 0.000 0.228 85 S C 1.892 176.600 174.600 0.181 0.000 1.027 85 S CA 1.593 59.859 58.200 0.109 0.000 0.991 85 S CB -0.198 63.020 63.200 0.030 0.000 0.823 85 S HN 0.652 nan 8.310 nan 0.000 0.469 86 K N 1.159 121.647 120.400 0.145 0.000 2.155 86 K HA 0.094 4.414 4.320 0.000 0.000 0.203 86 K C 2.248 178.931 176.600 0.137 0.000 1.052 86 K CA 0.994 57.352 56.287 0.119 0.000 0.948 86 K CB -0.197 32.355 32.500 0.086 0.000 0.728 86 K HN 0.324 nan 8.250 nan 0.000 0.448 87 A N 0.285 123.216 122.820 0.184 0.000 2.014 87 A HA -0.057 4.263 4.320 0.000 0.000 0.218 87 A C 1.675 179.319 177.584 0.100 0.000 1.163 87 A CA 0.915 53.033 52.037 0.136 0.000 0.652 87 A CB -0.377 18.714 19.000 0.152 0.000 0.808 87 A HN 0.150 nan 8.150 nan 0.000 0.449 88 F N -0.153 119.827 119.950 0.050 0.000 2.367 88 F HA 0.083 4.610 4.527 0.000 0.000 0.298 88 F C 1.937 177.765 175.800 0.048 0.000 1.094 88 F CA 0.662 58.692 58.000 0.050 0.000 1.409 88 F CB -0.209 38.827 39.000 0.060 0.000 1.064 88 F HN 0.094 nan 8.300 nan 0.000 0.528 89 L N -0.638 120.702 121.223 0.194 0.000 2.156 89 L HA -0.175 4.165 4.340 0.000 0.000 0.208 89 L C 1.781 178.692 176.870 0.068 0.000 1.095 89 L CA 0.982 55.894 54.840 0.120 0.000 0.770 89 L CB -0.467 41.653 42.059 0.102 0.000 0.914 89 L HN 0.004 nan 8.230 nan 0.000 0.439 90 D N -0.157 120.272 120.400 0.049 0.000 2.123 90 D HA -0.143 4.497 4.640 0.000 0.000 0.200 90 D C 1.994 178.289 176.300 -0.007 0.000 0.976 90 D CA 0.792 54.804 54.000 0.019 0.000 0.831 90 D CB -0.021 40.785 40.800 0.011 0.000 0.974 90 D HN 0.082 nan 8.370 nan 0.000 0.469 91 L N 0.332 121.527 121.223 -0.047 0.000 2.046 91 L HA -0.075 4.265 4.340 0.000 0.000 0.208 91 L C 1.936 178.790 176.870 -0.027 0.000 1.077 91 L CA 1.434 56.224 54.840 -0.084 0.000 0.747 91 L CB -0.385 41.534 42.059 -0.234 0.000 0.896 91 L HN 0.011 nan 8.230 nan 0.000 0.432 92 L N -0.793 120.437 121.223 0.011 0.000 2.156 92 L HA -0.133 4.207 4.340 0.000 0.000 0.208 92 L C 2.521 179.410 176.870 0.033 0.000 1.095 92 L CA 1.238 56.099 54.840 0.036 0.000 0.770 92 L CB -0.517 41.586 42.059 0.072 0.000 0.914 92 L HN 0.397 nan 8.230 nan 0.000 0.439 93 E N 0.447 120.666 120.200 0.032 0.000 2.110 93 E HA -0.264 4.086 4.350 0.000 0.000 0.193 93 E C 1.860 178.475 176.600 0.024 0.000 0.988 93 E CA 1.468 57.886 56.400 0.030 0.000 0.804 93 E CB 0.115 29.832 29.700 0.028 0.000 0.745 93 E HN 0.431 nan 8.360 nan 0.000 0.458 94 N N -0.042 118.668 118.700 0.016 0.000 2.109 94 N HA -0.105 4.635 4.740 0.000 0.000 0.188 94 N C 1.702 177.225 175.510 0.021 0.000 1.034 94 N CA 1.724 54.782 53.050 0.014 0.000 0.846 94 N CB -0.226 38.264 38.487 0.006 0.000 1.010 94 N HN 0.197 nan 8.380 nan 0.000 0.425 95 A N 0.209 123.039 122.820 0.018 0.000 1.865 95 A HA -0.128 4.192 4.320 0.000 0.000 0.217 95 A C 2.357 179.951 177.584 0.018 0.000 1.191 95 A CA 1.877 53.923 52.037 0.014 0.000 0.623 95 A CB -1.150 17.855 19.000 0.008 0.000 0.826 95 A HN 0.206 nan 8.150 nan 0.000 0.444 96 V N -0.110 119.819 119.914 0.025 0.000 2.490 96 V HA -0.185 3.935 4.120 0.000 0.000 0.250 96 V C 2.695 178.823 176.094 0.056 0.000 1.061 96 V CA 1.896 64.218 62.300 0.036 0.000 1.064 96 V CB -1.338 30.509 31.823 0.039 0.000 0.670 96 V HN 0.652 nan 8.190 nan 0.000 0.461 97 G N -0.050 108.781 108.800 0.052 0.000 2.394 97 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 97 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 97 G C 1.353 176.310 174.900 0.095 0.000 1.165 97 G CA 0.859 45.997 45.100 0.063 0.000 0.784 97 G HN 0.615 nan 8.290 nan 0.000 0.535 98 N N 1.003 119.752 118.700 0.081 0.000 2.166 98 N HA -0.045 4.695 4.740 0.000 0.000 0.186 98 N C 2.543 178.154 175.510 0.168 0.000 1.019 98 N CA 0.739 53.858 53.050 0.115 0.000 0.856 98 N CB -0.136 38.393 38.487 0.070 0.000 0.993 98 N HN 0.347 nan 8.380 nan 0.000 0.426 99 A N 1.687 124.582 122.820 0.125 0.000 1.877 99 A HA -0.193 4.127 4.320 0.000 0.000 0.216 99 A C 1.750 179.526 177.584 0.320 0.000 1.186 99 A CA 1.594 53.741 52.037 0.184 0.000 0.620 99 A CB -0.346 18.679 19.000 0.042 0.000 0.822 99 A HN 0.142 nan 8.150 nan 0.000 0.443 100 D N -1.311 119.211 120.400 0.202 0.000 2.117 100 D HA -0.147 4.493 4.640 0.000 0.000 0.197 100 D C 1.632 178.024 176.300 0.153 0.000 0.987 100 D CA 1.674 55.773 54.000 0.165 0.000 0.829 100 D CB -0.574 40.299 40.800 0.121 0.000 0.961 100 D HN 0.676 nan 8.370 nan 0.000 0.460 101 H N 0.503 119.623 119.070 0.083 0.000 2.568 101 H HA 0.022 4.578 4.556 0.000 0.000 0.281 101 H C 1.172 176.534 175.328 0.057 0.000 1.028 101 H CA 1.059 57.141 56.048 0.056 0.000 1.199 101 H CB 0.104 29.896 29.762 0.050 0.000 1.352 101 H HN 0.133 nan 8.280 nan 0.000 0.605 102 Q N -1.611 118.226 119.800 0.060 0.000 2.217 102 Q HA 0.222 4.562 4.340 0.000 0.000 0.217 102 Q C 1.064 176.928 176.000 -0.227 0.000 0.844 102 Q CA 0.279 56.070 55.803 -0.019 0.000 0.957 102 Q CB 1.300 30.203 28.738 0.275 0.000 1.127 102 Q HN 0.591 nan 8.270 nan 0.000 0.503 103 G N 0.381 109.092 108.800 -0.149 0.000 2.194 103 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 103 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 103 G C -0.058 174.703 174.900 -0.231 0.000 0.987 103 G CA -0.305 44.657 45.100 -0.230 0.000 0.635 103 G HN 0.226 nan 8.290 nan 0.000 0.520 104 F N 0.928 120.874 119.950 -0.007 0.000 2.368 104 F HA 0.583 5.110 4.527 0.000 0.000 0.308 104 F C 0.786 176.590 175.800 0.007 0.000 1.198 104 F CA -0.458 57.542 58.000 0.001 0.000 1.130 104 F CB 0.468 39.471 39.000 0.004 0.000 1.300 104 F HN -0.042 nan 8.300 nan 0.000 0.537 105 D N 0.283 120.827 120.400 0.241 0.000 2.479 105 D HA 0.238 4.878 4.640 0.000 0.000 0.218 105 D C 1.093 177.465 176.300 0.121 0.000 1.131 105 D CA -0.070 54.011 54.000 0.134 0.000 0.916 105 D CB 0.676 41.532 40.800 0.094 0.000 1.022 105 D HN 0.563 nan 8.370 nan 0.000 0.515 106 G N 3.124 111.991 108.800 0.113 0.000 2.628 106 G HA2 -0.351 3.609 3.960 0.000 0.000 0.217 106 G HA3 -0.351 3.609 3.960 0.000 0.000 0.217 106 G C 1.185 176.110 174.900 0.041 0.000 1.240 106 G CA 0.906 46.047 45.100 0.067 0.000 0.792 106 G HN 0.597 nan 8.290 nan 0.000 0.593 107 E N 0.777 121.005 120.200 0.046 0.000 2.114 107 E HA -0.196 4.154 4.350 0.000 0.000 0.199 107 E C 2.740 179.360 176.600 0.033 0.000 1.008 107 E CA 1.028 57.451 56.400 0.039 0.000 0.810 107 E CB -0.330 29.395 29.700 0.040 0.000 0.739 107 E HN 0.445 nan 8.360 nan 0.000 0.456 108 A N 0.788 123.631 122.820 0.038 0.000 2.209 108 A HA -0.024 4.296 4.320 0.000 0.000 0.212 108 A C 1.196 178.794 177.584 0.023 0.000 1.158 108 A CA 0.298 52.355 52.037 0.033 0.000 0.742 108 A CB -0.370 18.655 19.000 0.040 0.000 0.790 108 A HN 0.132 nan 8.150 nan 0.000 0.472 109 M N 0.668 120.275 119.600 0.012 0.000 2.238 109 M HA 0.119 4.599 4.480 0.000 0.000 0.347 109 M C -0.134 176.158 176.300 -0.014 0.000 1.173 109 M CA 0.250 55.540 55.300 -0.016 0.000 1.147 109 M CB 0.876 33.435 32.600 -0.069 0.000 1.547 109 M HN 0.129 nan 8.290 nan 0.000 0.455 110 T N 3.958 118.501 114.554 -0.018 0.000 2.856 110 T HA 0.363 4.713 4.350 0.000 0.000 0.292 110 T C 0.298 174.992 174.700 -0.009 0.000 0.980 110 T CA -0.425 61.669 62.100 -0.009 0.000 1.091 110 T CB 0.268 69.133 68.868 -0.006 0.000 0.936 110 T HN 0.443 nan 8.240 nan 0.000 0.503 111 I N 3.966 124.537 120.570 0.002 0.000 2.357 111 I HA 0.083 4.253 4.170 0.000 0.000 0.300 111 I C 1.745 177.877 176.117 0.026 0.000 1.159 111 I CA -0.022 61.286 61.300 0.014 0.000 1.339 111 I CB 0.215 38.225 38.000 0.018 0.000 1.458 111 I HN 0.705 nan 8.210 nan 0.000 0.577 112 K N 5.140 125.563 120.400 0.037 0.000 2.057 112 K HA -0.100 4.220 4.320 0.000 0.000 0.206 112 K C 0.645 177.332 176.600 0.146 0.000 1.050 112 K CA 1.250 57.575 56.287 0.064 0.000 0.935 112 K CB 0.287 32.815 32.500 0.045 0.000 0.715 112 K HN 0.572 nan 8.250 nan 0.000 0.439 113 H N -0.818 118.268 119.070 0.026 0.000 2.954 113 H HA 0.350 4.906 4.556 0.000 0.000 0.361 113 H C -2.135 173.238 175.328 0.076 0.000 1.122 113 H CA -0.742 55.336 56.048 0.051 0.000 1.217 113 H CB 2.045 31.845 29.762 0.064 0.000 1.776 113 H HN -0.028 nan 8.280 nan 0.000 0.533 114 V N 3.858 123.493 119.914 -0.465 0.000 2.817 114 V HA 0.814 4.934 4.120 0.000 0.000 0.303 114 V C -1.763 174.125 176.094 -0.343 0.000 1.151 114 V CA 0.316 62.441 62.300 -0.292 0.000 0.929 114 V CB 1.326 33.132 31.823 -0.029 0.000 1.030 114 V HN 1.064 nan 8.190 nan 0.000 0.427 115 A N 4.812 127.521 122.820 -0.184 0.000 2.605 115 A HA 0.997 5.317 4.320 0.000 0.000 0.294 115 A C -0.828 176.795 177.584 0.065 0.000 1.062 115 A CA -0.102 51.891 52.037 -0.074 0.000 0.682 115 A CB 1.618 20.578 19.000 -0.066 0.000 1.278 115 A HN 2.296 nan 8.150 nan 0.000 0.410 116 A N 0.985 123.809 122.820 0.005 0.000 2.337 116 A HA 0.853 5.173 4.320 0.000 0.000 0.329 116 A C -0.911 176.704 177.584 0.051 0.000 1.146 116 A CA -0.382 51.753 52.037 0.163 0.000 0.800 116 A CB 0.618 19.766 19.000 0.246 0.000 1.220 116 A HN 1.020 nan 8.150 nan 0.000 0.472 117 H N 0.285 119.526 119.070 0.286 0.000 2.679 117 H HA 0.446 5.002 4.556 0.000 0.000 0.360 117 H C -0.571 174.611 175.328 -0.243 0.000 1.105 117 H CA -0.618 55.493 56.048 0.106 0.000 1.196 117 H CB 1.660 31.428 29.762 0.010 0.000 1.636 117 H HN 0.648 nan 8.280 nan 0.000 0.531 118 K N 2.597 122.564 120.400 -0.721 0.000 2.273 118 K HA 0.202 4.522 4.320 0.000 0.000 0.287 118 K C -0.009 176.380 176.600 -0.352 0.000 1.089 118 K CA -0.159 55.622 56.287 -0.844 0.000 0.909 118 K CB 0.377 32.099 32.500 -1.296 0.000 1.123 118 K HN 0.453 nan 8.250 nan 0.000 0.473 119 V N 2.938 122.723 119.914 -0.214 0.000 3.406 119 V HA 0.195 4.315 4.120 0.000 0.000 0.263 119 V C 0.953 176.977 176.094 -0.117 0.000 1.172 119 V CA 0.858 63.081 62.300 -0.129 0.000 1.140 119 V CB -0.126 31.643 31.823 -0.089 0.000 0.784 119 V HN 1.028 nan 8.190 nan 0.000 0.467 120 G N -0.341 108.376 108.800 -0.138 0.000 2.333 120 G HA2 0.354 4.314 3.960 0.000 0.000 0.288 120 G HA3 0.354 4.314 3.960 0.000 0.000 0.288 120 G C -1.787 173.055 174.900 -0.098 0.000 1.286 120 G CA -0.698 44.340 45.100 -0.103 0.000 0.865 120 G HN 0.118 nan 8.290 nan 0.000 0.506 121 E N -0.033 120.127 120.200 -0.068 0.000 2.275 121 E HA 0.306 4.656 4.350 0.000 0.000 0.270 121 E C -0.857 175.723 176.600 -0.033 0.000 0.882 121 E CA -0.659 55.707 56.400 -0.056 0.000 0.758 121 E CB 2.720 32.387 29.700 -0.054 0.000 1.195 121 E HN 0.535 nan 8.360 nan 0.000 0.419 122 Q N 3.306 123.092 119.800 -0.023 0.000 2.307 122 Q HA 0.064 4.404 4.340 0.000 0.000 0.261 122 Q C -0.592 175.412 176.000 0.007 0.000 1.051 122 Q CA 0.014 55.813 55.803 -0.006 0.000 0.911 122 Q CB 0.624 29.363 28.738 0.002 0.000 1.227 122 Q HN 0.434 nan 8.270 nan 0.000 0.418 123 Q N 1.943 121.750 119.800 0.011 0.000 2.352 123 Q HA 0.477 4.817 4.340 0.000 0.000 0.260 123 Q C -0.225 175.808 176.000 0.054 0.000 0.976 123 Q CA 0.056 55.875 55.803 0.027 0.000 0.881 123 Q CB 1.378 30.128 28.738 0.020 0.000 1.235 123 Q HN 0.782 nan 8.270 nan 0.000 0.419 124 G N 1.033 109.885 108.800 0.088 0.000 2.672 124 G HA2 0.645 4.605 3.960 0.000 0.000 0.292 124 G HA3 0.645 4.605 3.960 0.000 0.000 0.292 124 G C -1.588 173.406 174.900 0.156 0.000 1.375 124 G CA -0.618 44.562 45.100 0.134 0.000 0.890 124 G HN 0.370 nan 8.290 nan 0.000 0.476 125 R N -0.337 120.236 120.500 0.122 0.000 2.575 125 R HA 0.613 4.953 4.340 0.000 0.000 0.293 125 R C -0.997 175.302 176.300 -0.002 0.000 0.983 125 R CA -0.863 55.287 56.100 0.084 0.000 0.887 125 R CB 1.790 32.111 30.300 0.035 0.000 1.184 125 R HN 0.447 nan 8.270 nan 0.000 0.445 126 K N 4.535 124.923 120.400 -0.020 0.000 2.339 126 K HA 0.528 4.848 4.320 0.000 0.000 0.264 126 K C -2.628 173.882 176.600 -0.148 0.000 0.986 126 K CA -2.329 53.811 56.287 -0.245 0.000 0.866 126 K CB 1.477 33.719 32.500 -0.430 0.000 1.103 126 K HN 0.276 nan 8.250 nan 0.000 0.441 127 P HA 0.194 nan 4.420 nan 0.000 0.269 127 P C -0.659 176.584 177.300 -0.096 0.000 1.209 127 P CA -0.240 62.801 63.100 -0.099 0.000 0.776 127 P CB 0.728 32.369 31.700 -0.097 0.000 0.876 128 R N 1.048 121.516 120.500 -0.052 0.000 2.987 128 R HA 0.745 5.085 4.340 0.000 0.000 0.248 128 R C -0.552 175.732 176.300 -0.025 0.000 1.264 128 R CA -1.199 54.880 56.100 -0.035 0.000 1.026 128 R CB 0.773 31.069 30.300 -0.007 0.000 1.286 128 R HN 0.448 nan 8.270 nan 0.000 0.483 129 A N 1.117 123.928 122.820 -0.014 0.000 2.407 129 A HA 0.360 4.680 4.320 0.000 0.000 0.248 129 A C 0.472 178.052 177.584 -0.006 0.000 1.082 129 A CA -0.011 52.020 52.037 -0.010 0.000 0.785 129 A CB -0.125 18.872 19.000 -0.003 0.000 1.020 129 A HN 0.804 nan 8.150 nan 0.000 0.489 130 M N 1.011 120.607 119.600 -0.007 0.000 2.691 130 M HA -0.227 4.253 4.480 0.000 0.000 0.185 130 M C 1.073 177.370 176.300 -0.005 0.000 0.998 130 M CA 0.861 56.158 55.300 -0.005 0.000 0.632 130 M CB -2.545 30.054 32.600 -0.001 0.000 1.219 130 M HN 2.303 nan 8.290 nan 0.000 0.829 131 G N 0.276 109.070 108.800 -0.009 0.000 2.284 131 G HA2 -0.359 3.601 3.960 0.000 0.000 0.268 131 G HA3 -0.359 3.601 3.960 0.000 0.000 0.268 131 G C 0.307 175.203 174.900 -0.008 0.000 0.980 131 G CA 1.335 46.430 45.100 -0.009 0.000 0.631 131 G HN 0.815 nan 8.290 nan 0.000 0.548 132 R N 0.708 121.205 120.500 -0.005 0.000 2.596 132 R HA 0.792 5.132 4.340 0.000 0.000 0.267 132 R C -0.195 176.103 176.300 -0.004 0.000 1.026 132 R CA 0.240 56.339 56.100 -0.001 0.000 1.087 132 R CB 1.330 31.633 30.300 0.005 0.000 1.132 132 R HN 0.832 nan 8.270 nan 0.000 0.531 133 A N 0.863 123.684 122.820 0.002 0.000 2.469 133 A HA 0.612 4.932 4.320 0.000 0.000 0.299 133 A C -1.141 176.459 177.584 0.026 0.000 1.098 133 A CA -0.510 51.529 52.037 0.003 0.000 0.737 133 A CB 1.782 20.779 19.000 -0.004 0.000 1.312 133 A HN 0.929 nan 8.150 nan 0.000 0.414 134 S N -0.117 115.613 115.700 0.050 0.000 2.651 134 S HA 0.846 5.316 4.470 0.000 0.000 0.279 134 S C 0.062 174.739 174.600 0.128 0.000 1.148 134 S CA -0.180 58.068 58.200 0.080 0.000 0.837 134 S CB 1.080 64.336 63.200 0.093 0.000 1.138 134 S HN 2.246 nan 8.310 nan 0.000 0.478 135 A N 0.766 123.661 122.820 0.126 0.000 2.448 135 A HA 0.456 4.776 4.320 0.000 0.000 0.239 135 A C -0.346 177.411 177.584 0.288 0.000 1.080 135 A CA -0.227 51.901 52.037 0.152 0.000 0.779 135 A CB -0.020 19.028 19.000 0.081 0.000 1.026 135 A HN 1.074 nan 8.150 nan 0.000 0.499 136 W N 3.029 124.326 121.300 -0.004 0.000 1.660 136 W HA 0.189 4.849 4.660 0.000 0.000 0.312 136 W C -1.381 175.135 176.519 -0.006 0.000 0.987 136 W CA -0.780 56.563 57.345 -0.003 0.000 1.268 136 W CB 0.575 30.034 29.460 -0.001 0.000 1.360 136 W HN 0.838 nan 8.180 nan 0.000 0.352 137 N N 1.288 119.955 118.700 -0.054 0.000 2.485 137 N HA 0.472 5.212 4.740 0.000 0.000 0.280 137 N C -0.610 174.837 175.510 -0.105 0.000 1.205 137 N CA -0.315 52.706 53.050 -0.048 0.000 0.959 137 N CB 1.697 40.165 38.487 -0.033 0.000 1.206 137 N HN -0.081 nan 8.380 nan 0.000 0.545 138 S N 0.905 116.571 115.700 -0.057 0.000 2.478 138 S HA 0.525 4.995 4.470 0.000 0.000 0.312 138 S C -2.554 172.012 174.600 -0.057 0.000 1.094 138 S CA -1.053 57.112 58.200 -0.060 0.000 1.081 138 S CB 1.984 65.170 63.200 -0.023 0.000 1.007 138 S HN 0.345 nan 8.310 nan 0.000 0.475 139 P HA 0.273 nan 4.420 nan 0.000 0.274 139 P C -0.987 176.283 177.300 -0.052 0.000 1.237 139 P CA -0.478 62.581 63.100 -0.070 0.000 0.793 139 P CB 0.423 32.091 31.700 -0.053 0.000 0.977 140 Q N 0.360 120.114 119.800 -0.077 0.000 2.310 140 Q HA 0.509 4.849 4.340 0.000 0.000 0.270 140 Q C -1.237 174.720 176.000 -0.071 0.000 1.025 140 Q CA -0.790 54.980 55.803 -0.056 0.000 0.772 140 Q CB 1.950 30.653 28.738 -0.058 0.000 1.253 140 Q HN 0.151 nan 8.270 nan 0.000 0.450 141 V N 1.724 121.630 119.914 -0.013 0.000 2.715 141 V HA 0.477 4.597 4.120 0.000 0.000 0.310 141 V C -0.629 175.476 176.094 0.018 0.000 1.054 141 V CA -0.739 61.575 62.300 0.023 0.000 0.928 141 V CB 2.200 34.112 31.823 0.149 0.000 1.007 141 V HN 0.684 nan 8.190 nan 0.000 0.437 142 D N 0.891 121.312 120.400 0.035 0.000 2.419 142 D HA 0.785 5.425 4.640 0.000 0.000 0.234 142 D C -1.249 175.089 176.300 0.064 0.000 1.014 142 D CA -0.080 53.925 54.000 0.007 0.000 0.919 142 D CB 2.282 43.065 40.800 -0.029 0.000 1.366 142 D HN 0.472 nan 8.370 nan 0.000 0.490 143 V N 0.754 120.663 119.914 -0.009 0.000 2.950 143 V HA 0.397 4.517 4.120 0.000 0.000 0.295 143 V C -1.754 174.301 176.094 -0.065 0.000 1.297 143 V CA -0.623 61.678 62.300 0.002 0.000 0.962 143 V CB 1.905 33.659 31.823 -0.114 0.000 1.081 143 V HN 0.646 nan 8.190 nan 0.000 0.432 144 E N 5.954 126.146 120.200 -0.012 0.000 2.212 144 E HA 0.799 5.149 4.350 0.000 0.000 0.270 144 E C -1.395 175.247 176.600 0.070 0.000 0.956 144 E CA -1.024 55.379 56.400 0.004 0.000 0.825 144 E CB 2.876 32.582 29.700 0.011 0.000 1.167 144 E HN 0.526 nan 8.360 nan 0.000 0.400 145 L N 1.985 123.317 121.223 0.182 0.000 2.493 145 L HA 0.515 4.855 4.340 0.000 0.000 0.265 145 L C -1.906 175.064 176.870 0.166 0.000 0.954 145 L CA -0.586 54.328 54.840 0.123 0.000 0.844 145 L CB 1.889 43.974 42.059 0.042 0.000 1.302 145 L HN 0.747 nan 8.230 nan 0.000 0.405 146 I N 5.798 126.447 120.570 0.132 0.000 2.447 146 I HA 0.402 4.572 4.170 0.000 0.000 0.287 146 I C -0.806 175.315 176.117 0.006 0.000 1.023 146 I CA -0.547 60.790 61.300 0.062 0.000 1.083 146 I CB 1.783 39.843 38.000 0.099 0.000 1.245 146 I HN 0.470 nan 8.210 nan 0.000 0.434 147 L N 6.103 127.287 121.223 -0.064 0.000 2.343 147 L HA 0.546 4.886 4.340 0.000 0.000 0.275 147 L C -0.071 176.708 176.870 -0.152 0.000 1.056 147 L CA -0.288 54.493 54.840 -0.098 0.000 0.804 147 L CB 1.560 43.541 42.059 -0.130 0.000 1.203 147 L HN 0.600 nan 8.230 nan 0.000 0.440 148 E N 1.587 121.715 120.200 -0.120 0.000 2.340 148 E HA 0.267 4.617 4.350 0.000 0.000 0.273 148 E C -1.257 175.293 176.600 -0.085 0.000 0.891 148 E CA -0.727 55.602 56.400 -0.118 0.000 0.757 148 E CB 1.844 31.510 29.700 -0.057 0.000 1.231 148 E HN 0.528 nan 8.360 nan 0.000 0.439 149 E N 3.210 123.375 120.200 -0.058 0.000 2.384 149 E HA 0.128 4.478 4.350 0.000 0.000 0.266 149 E C -2.018 174.595 176.600 0.021 0.000 1.012 149 E CA -1.288 55.125 56.400 0.021 0.000 0.901 149 E CB 0.394 30.161 29.700 0.112 0.000 0.967 149 E HN 0.340 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 63.112 63.100 0.020 0.000 0.800 150 P CB 0.000 31.714 31.700 0.023 0.000 0.726