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 2yqy_1_A DATA FIRST_RESID 9 DATA SEQUENCE TWDEALKRLE ASRKALLALL READPAWLSA PLREGAWTPL MVAEHVALVE DATA SEQUENCE DSTARVLRRL RRLAXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXLSLEE DATA SEQUENCE VLALLDRARA FLLEEVAKAD PQNPATFPHP FFGELNPLGW LRAAAYHEAH DATA SEQUENCE HLKALQAS 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.793 174.700 0.156 0.000 1.109 9 T CA 0.000 62.164 62.100 0.107 0.000 1.349 9 T CB 0.000 68.930 68.868 0.103 0.000 0.612 10 W N 1.042 122.345 121.300 0.006 0.000 2.335 10 W HA -0.137 4.523 4.660 -0.000 0.000 0.311 10 W C 1.032 177.559 176.519 0.014 0.000 1.213 10 W CA 2.385 59.738 57.345 0.013 0.000 1.274 10 W CB -0.431 29.038 29.460 0.015 0.000 1.148 10 W HN 0.800 nan 8.180 nan 0.000 0.498 11 D N 0.111 120.643 120.400 0.219 0.000 2.144 11 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 11 D C 1.921 178.224 176.300 0.004 0.000 0.978 11 D CA 1.577 55.635 54.000 0.096 0.000 0.833 11 D CB -0.485 40.392 40.800 0.129 0.000 0.961 11 D HN 0.396 nan 8.370 nan 0.000 0.470 12 E N 0.786 120.995 120.200 0.015 0.000 2.051 12 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 12 E C 2.140 178.713 176.600 -0.046 0.000 0.991 12 E CA 1.071 57.466 56.400 -0.008 0.000 0.799 12 E CB -0.050 29.653 29.700 0.005 0.000 0.748 12 E HN 0.179 nan 8.360 nan 0.000 0.449 13 A N 1.202 123.973 122.820 -0.082 0.000 1.902 13 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 13 A C 2.193 179.687 177.584 -0.150 0.000 1.181 13 A CA 1.207 53.173 52.037 -0.118 0.000 0.623 13 A CB -0.625 18.277 19.000 -0.163 0.000 0.818 13 A HN 0.238 nan 8.150 nan 0.000 0.443 14 L N 0.323 121.411 121.223 -0.225 0.000 2.012 14 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 14 L C 2.460 179.273 176.870 -0.096 0.000 1.073 14 L CA 2.728 57.447 54.840 -0.201 0.000 0.748 14 L CB -0.649 41.252 42.059 -0.264 0.000 0.891 14 L HN 0.206 nan 8.230 nan 0.000 0.431 15 K N -0.570 119.792 120.400 -0.063 0.000 2.103 15 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 15 K C 2.238 178.823 176.600 -0.024 0.000 1.048 15 K CA 1.684 57.954 56.287 -0.029 0.000 0.930 15 K CB -0.601 31.892 32.500 -0.013 0.000 0.716 15 K HN 0.515 nan 8.250 nan 0.000 0.444 16 R N -0.029 120.455 120.500 -0.027 0.000 2.081 16 R HA 0.019 4.359 4.340 -0.000 0.000 0.235 16 R C 2.499 178.794 176.300 -0.009 0.000 1.131 16 R CA 1.645 57.737 56.100 -0.012 0.000 0.960 16 R CB -0.492 29.803 30.300 -0.007 0.000 0.856 16 R HN 0.235 nan 8.270 nan 0.000 0.436 17 L N 0.687 121.895 121.223 -0.024 0.000 2.093 17 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 17 L C 2.215 179.079 176.870 -0.009 0.000 1.085 17 L CA 1.375 56.206 54.840 -0.015 0.000 0.755 17 L CB -0.266 41.769 42.059 -0.040 0.000 0.904 17 L HN 0.252 nan 8.230 nan 0.000 0.435 18 E N -0.083 120.106 120.200 -0.017 0.000 2.077 18 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 18 E C 2.260 178.859 176.600 -0.001 0.000 0.989 18 E CA 1.204 57.599 56.400 -0.008 0.000 0.800 18 E CB -0.186 29.508 29.700 -0.010 0.000 0.746 18 E HN 0.529 nan 8.360 nan 0.000 0.452 19 A N 1.618 124.438 122.820 -0.001 0.000 1.873 19 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 19 A C 2.386 179.973 177.584 0.005 0.000 1.186 19 A CA 1.893 53.931 52.037 0.002 0.000 0.616 19 A CB -0.601 18.400 19.000 0.002 0.000 0.823 19 A HN 0.323 nan 8.150 nan 0.000 0.442 20 S N -0.325 115.380 115.700 0.009 0.000 2.402 20 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 20 S C 1.950 176.558 174.600 0.013 0.000 1.021 20 S CA 1.325 59.533 58.200 0.014 0.000 0.974 20 S CB -0.328 62.885 63.200 0.023 0.000 0.800 20 S HN 0.480 nan 8.310 nan 0.000 0.484 21 R N 2.044 122.551 120.500 0.012 0.000 2.075 21 R HA 0.100 4.440 4.340 -0.000 0.000 0.232 21 R C 2.055 178.360 176.300 0.009 0.000 1.126 21 R CA 1.700 57.807 56.100 0.012 0.000 0.963 21 R CB -0.650 29.657 30.300 0.011 0.000 0.858 21 R HN 0.521 nan 8.270 nan 0.000 0.435 22 K N -0.160 120.243 120.400 0.006 0.000 2.032 22 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 22 K C 2.097 178.698 176.600 0.003 0.000 1.048 22 K CA 1.700 57.989 56.287 0.004 0.000 0.927 22 K CB -0.326 32.175 32.500 0.002 0.000 0.712 22 K HN 0.267 nan 8.250 nan 0.000 0.441 23 A N 1.489 124.311 122.820 0.003 0.000 1.877 23 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 23 A C 2.156 179.742 177.584 0.003 0.000 1.186 23 A CA 1.291 53.328 52.037 0.000 0.000 0.620 23 A CB -0.591 18.409 19.000 0.000 0.000 0.822 23 A HN 0.250 nan 8.150 nan 0.000 0.443 24 L N -0.095 121.134 121.223 0.009 0.000 2.017 24 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 24 L C 2.305 179.184 176.870 0.015 0.000 1.073 24 L CA 1.769 56.617 54.840 0.014 0.000 0.745 24 L CB -0.551 41.516 42.059 0.014 0.000 0.894 24 L HN 0.407 nan 8.230 nan 0.000 0.432 25 L N -0.626 120.603 121.223 0.010 0.000 2.083 25 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 25 L C 2.660 179.535 176.870 0.009 0.000 1.083 25 L CA 1.185 56.031 54.840 0.010 0.000 0.752 25 L CB -0.993 41.071 42.059 0.008 0.000 0.899 25 L HN 0.416 nan 8.230 nan 0.000 0.433 26 A N 0.141 122.963 122.820 0.003 0.000 1.873 26 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 26 A C 2.303 179.883 177.584 -0.007 0.000 1.186 26 A CA 1.426 53.461 52.037 -0.003 0.000 0.616 26 A CB -0.702 18.293 19.000 -0.009 0.000 0.823 26 A HN 0.390 nan 8.150 nan 0.000 0.442 27 L N -0.313 120.906 121.223 -0.005 0.000 1.990 27 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 27 L C 2.429 179.315 176.870 0.028 0.000 1.072 27 L CA 1.840 56.675 54.840 -0.009 0.000 0.755 27 L CB -0.290 41.773 42.059 0.007 0.000 0.889 27 L HN 0.440 nan 8.230 nan 0.000 0.432 28 L N -0.591 120.665 121.223 0.054 0.000 2.017 28 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 28 L C 2.787 179.691 176.870 0.056 0.000 1.073 28 L CA 1.439 56.327 54.840 0.080 0.000 0.745 28 L CB -0.505 41.585 42.059 0.051 0.000 0.894 28 L HN 0.218 nan 8.230 nan 0.000 0.432 29 R N -0.135 120.382 120.500 0.028 0.000 2.148 29 R HA -0.114 4.226 4.340 -0.000 0.000 0.227 29 R C 1.811 178.116 176.300 0.009 0.000 1.103 29 R CA 0.991 57.101 56.100 0.017 0.000 0.983 29 R CB -0.027 30.278 30.300 0.008 0.000 0.874 29 R HN 0.460 nan 8.270 nan 0.000 0.451 30 E N 0.009 120.207 120.200 -0.003 0.000 2.452 30 E HA 0.146 4.496 4.350 -0.000 0.000 0.197 30 E C -0.044 176.533 176.600 -0.037 0.000 1.022 30 E CA -0.215 56.170 56.400 -0.024 0.000 0.890 30 E CB 0.622 30.297 29.700 -0.041 0.000 0.918 30 E HN 0.213 nan 8.360 nan 0.000 0.496 31 A N 2.045 124.855 122.820 -0.015 0.000 2.445 31 A HA 0.011 4.331 4.320 -0.000 0.000 0.242 31 A C -0.057 177.555 177.584 0.047 0.000 1.075 31 A CA -0.361 51.667 52.037 -0.014 0.000 0.777 31 A CB 0.228 19.323 19.000 0.159 0.000 1.013 31 A HN 0.043 nan 8.150 nan 0.000 0.493 32 D N 2.354 122.774 120.400 0.034 0.000 2.450 32 D HA 0.153 4.793 4.640 -0.000 0.000 0.247 32 D C -1.479 174.914 176.300 0.154 0.000 1.162 32 D CA -1.232 52.815 54.000 0.077 0.000 0.879 32 D CB 0.739 41.575 40.800 0.060 0.000 1.163 32 D HN 0.143 nan 8.370 nan 0.000 0.472 33 P HA -0.217 nan 4.420 nan 0.000 0.217 33 P C 0.903 178.256 177.300 0.089 0.000 1.151 33 P CA 2.089 65.239 63.100 0.084 0.000 0.849 33 P CB 0.061 31.791 31.700 0.049 0.000 0.787 34 A N -1.970 120.910 122.820 0.099 0.000 1.930 34 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 34 A C 2.183 179.837 177.584 0.116 0.000 1.175 34 A CA 1.315 53.403 52.037 0.086 0.000 0.627 34 A CB -1.850 nan 19.000 nan 0.000 0.815 34 A HN 0.287 nan 8.150 nan 0.000 0.443 35 W N 0.579 121.871 121.300 -0.014 0.000 2.388 35 W HA -0.066 4.594 4.660 0.000 0.000 0.294 35 W C 1.619 178.122 176.519 -0.027 0.000 1.212 35 W CA 1.460 58.795 57.345 -0.017 0.000 1.271 35 W CB -0.174 29.275 29.460 -0.018 0.000 1.126 35 W HN 0.232 nan 8.180 nan 0.000 0.535 36 L N 0.090 121.349 121.223 0.060 0.000 2.079 36 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 36 L C 2.047 178.768 176.870 -0.248 0.000 1.081 36 L CA 1.664 56.422 54.840 -0.136 0.000 0.752 36 L CB -0.813 41.266 42.059 0.034 0.000 0.896 36 L HN -0.131 nan 8.230 nan 0.000 0.433 37 S N -0.942 114.665 115.700 -0.154 0.000 2.557 37 S HA 0.322 4.792 4.470 -0.000 0.000 0.223 37 S C 0.533 175.049 174.600 -0.140 0.000 0.969 37 S CA -0.180 57.942 58.200 -0.129 0.000 0.927 37 S CB 0.308 63.472 63.200 -0.061 0.000 0.806 37 S HN 0.308 nan 8.310 nan 0.000 0.489 38 A N 2.848 125.544 122.820 -0.206 0.000 2.306 38 A HA 0.669 4.989 4.320 -0.000 0.000 0.314 38 A C -2.801 174.656 177.584 -0.212 0.000 1.164 38 A CA -1.927 50.008 52.037 -0.169 0.000 0.822 38 A CB 0.116 19.042 19.000 -0.124 0.000 1.130 38 A HN 0.050 nan 8.150 nan 0.000 0.496 39 P HA 0.065 nan 4.420 nan 0.000 0.265 39 P C 0.743 177.998 177.300 -0.075 0.000 1.193 39 P CA 0.047 63.110 63.100 -0.062 0.000 0.765 39 P CB 0.395 32.089 31.700 -0.010 0.000 0.823 40 L N 0.939 122.136 121.223 -0.044 0.000 2.131 40 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 40 L C 1.674 178.570 176.870 0.044 0.000 1.092 40 L CA 1.769 56.603 54.840 -0.010 0.000 0.759 40 L CB -0.607 41.487 42.059 0.058 0.000 0.903 40 L HN 0.469 nan 8.230 nan 0.000 0.435 41 R N -0.534 119.995 120.500 0.048 0.000 2.829 41 R HA 0.634 4.974 4.340 -0.000 0.000 0.267 41 R C -0.486 175.831 176.300 0.028 0.000 1.051 41 R CA -0.070 56.053 56.100 0.040 0.000 0.927 41 R CB -0.250 nan 30.300 nan 0.000 1.292 41 R HN -0.037 nan 8.270 nan 0.000 0.445 42 E N -0.017 120.196 120.200 0.020 0.000 2.480 42 E HA 0.414 4.764 4.350 -0.000 0.000 0.258 42 E C 1.450 178.055 176.600 0.007 0.000 0.984 42 E CA 0.849 57.256 56.400 0.012 0.000 0.930 42 E CB -0.581 nan 29.700 nan 0.000 0.936 42 E HN 2.523 nan 8.360 nan 0.000 0.466 43 G N 0.642 109.445 108.800 0.005 0.000 2.189 43 G HA2 0.065 4.025 3.960 -0.000 0.000 0.267 43 G HA3 0.065 4.025 3.960 -0.000 0.000 0.267 43 G C 0.755 175.656 174.900 0.000 0.000 0.975 43 G CA 0.852 45.950 45.100 -0.003 0.000 0.644 43 G HN 2.013 nan 8.290 nan 0.000 0.537 44 A N 0.038 122.875 122.820 0.028 0.000 2.286 44 A HA 0.653 4.973 4.320 -0.000 0.000 0.286 44 A C 0.814 178.504 177.584 0.176 0.000 1.097 44 A CA 0.199 52.281 52.037 0.075 0.000 0.821 44 A CB 0.262 19.335 19.000 0.122 0.000 1.076 44 A HN 1.442 nan 8.150 nan 0.000 0.490 45 W N 1.044 122.303 121.300 -0.068 0.000 1.975 45 W HA 0.499 5.159 4.660 -0.000 0.000 0.359 45 W C 0.293 176.739 176.519 -0.121 0.000 1.363 45 W CA -0.059 57.235 57.345 -0.084 0.000 1.376 45 W CB -1.370 28.040 29.460 -0.082 0.000 1.231 45 W HN 0.884 nan 8.180 nan 0.000 0.641 46 T N -2.654 111.849 114.554 -0.085 0.000 2.927 46 T HA 0.383 4.733 4.350 -0.000 0.000 0.281 46 T C -1.868 172.511 174.700 -0.534 0.000 0.998 46 T CA -1.748 60.170 62.100 -0.304 0.000 1.019 46 T CB 1.818 70.539 68.868 -0.245 0.000 1.061 46 T HN 0.154 nan 8.240 nan 0.000 0.518 47 P HA -0.031 nan 4.420 nan 0.000 0.216 47 P C 1.647 178.701 177.300 -0.410 0.000 1.150 47 P CA 0.967 63.721 63.100 -0.576 0.000 0.843 47 P CB -0.108 31.111 31.700 -0.802 0.000 0.787 48 L N -2.337 118.692 121.223 -0.324 0.000 2.141 48 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 48 L C 2.487 179.214 176.870 -0.238 0.000 1.094 48 L CA 1.414 56.124 54.840 -0.217 0.000 0.763 48 L CB -0.705 41.268 42.059 -0.143 0.000 0.908 48 L HN -0.003 nan 8.230 nan 0.000 0.437 49 M N -1.276 118.139 119.600 -0.307 0.000 2.175 49 M HA -0.160 4.320 4.480 -0.000 0.000 0.264 49 M C 2.289 178.236 176.300 -0.589 0.000 1.063 49 M CA 1.207 56.333 55.300 -0.290 0.000 1.119 49 M CB -0.302 32.212 32.600 -0.144 0.000 1.377 49 M HN 0.040 nan 8.290 nan 0.000 0.415 50 V N 0.597 119.889 119.914 -1.038 0.000 2.287 50 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 50 V C 2.660 178.465 176.094 -0.483 0.000 1.053 50 V CA 2.164 63.764 62.300 -1.167 0.000 1.027 50 V CB -1.283 29.988 31.823 -0.919 0.000 0.646 50 V HN 0.532 nan 8.190 nan 0.000 0.447 51 A N -0.344 122.286 122.820 -0.317 0.000 1.902 51 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 51 A C 2.323 179.848 177.584 -0.098 0.000 1.181 51 A CA 2.049 53.992 52.037 -0.156 0.000 0.623 51 A CB -0.581 18.353 19.000 -0.110 0.000 0.818 51 A HN 0.669 nan 8.150 nan 0.000 0.443 52 E N -0.966 119.178 120.200 -0.093 0.000 2.085 52 E HA -0.324 4.026 4.350 -0.000 0.000 0.194 52 E C 1.861 178.476 176.600 0.026 0.000 0.994 52 E CA 1.628 58.013 56.400 -0.025 0.000 0.801 52 E CB -0.337 29.355 29.700 -0.013 0.000 0.743 52 E HN 0.798 nan 8.360 nan 0.000 0.453 53 H N 0.267 119.297 119.070 -0.067 0.000 2.319 53 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 53 H C 2.022 177.394 175.328 0.074 0.000 1.092 53 H CA 2.196 58.261 56.048 0.028 0.000 1.302 53 H CB -0.378 29.423 29.762 0.065 0.000 1.373 53 H HN 0.041 nan 8.280 nan 0.000 0.497 54 V N 0.895 120.767 119.914 -0.070 0.000 2.252 54 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 54 V C 2.781 178.881 176.094 0.010 0.000 1.056 54 V CA 2.028 64.323 62.300 -0.008 0.000 1.022 54 V CB -1.445 30.361 31.823 -0.028 0.000 0.641 54 V HN 0.730 nan 8.190 nan 0.000 0.445 55 A N -0.372 122.445 122.820 -0.005 0.000 1.883 55 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 55 A C 2.208 179.794 177.584 0.004 0.000 1.186 55 A CA 2.122 54.165 52.037 0.009 0.000 0.624 55 A CB -0.609 18.398 19.000 0.011 0.000 0.822 55 A HN 0.525 nan 8.150 nan 0.000 0.444 56 L N -0.633 120.581 121.223 -0.015 0.000 2.083 56 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 56 L C 2.481 179.323 176.870 -0.046 0.000 1.083 56 L CA 0.990 55.824 54.840 -0.010 0.000 0.752 56 L CB -0.560 41.506 42.059 0.013 0.000 0.899 56 L HN 0.248 nan 8.230 nan 0.000 0.433 57 V N -0.292 119.548 119.914 -0.124 0.000 2.427 57 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 57 V C 2.385 178.451 176.094 -0.046 0.000 1.051 57 V CA 1.572 63.780 62.300 -0.153 0.000 1.048 57 V CB -0.437 31.126 31.823 -0.433 0.000 0.666 57 V HN 0.454 nan 8.190 nan 0.000 0.456 58 E N -0.028 120.167 120.200 -0.008 0.000 2.106 58 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 58 E C 1.930 178.501 176.600 -0.048 0.000 0.984 58 E CA 1.513 57.912 56.400 -0.002 0.000 0.806 58 E CB -0.145 29.566 29.700 0.018 0.000 0.750 58 E HN 0.730 nan 8.360 nan 0.000 0.458 59 D N 0.481 120.879 120.400 -0.002 0.000 2.097 59 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 59 D C 2.122 178.397 176.300 -0.041 0.000 0.989 59 D CA 1.562 55.589 54.000 0.045 0.000 0.827 59 D CB -0.011 40.862 40.800 0.122 0.000 0.966 59 D HN -0.054 nan 8.370 nan 0.000 0.456 60 S N -1.420 114.254 115.700 -0.043 0.000 2.356 60 S HA -0.168 4.301 4.470 -0.000 0.000 0.223 60 S C 1.991 176.475 174.600 -0.194 0.000 1.032 60 S CA 2.000 60.151 58.200 -0.081 0.000 1.005 60 S CB -0.746 62.435 63.200 -0.031 0.000 0.867 60 S HN 0.370 nan 8.310 nan 0.000 0.449 61 T N 2.188 116.669 114.554 -0.123 0.000 2.684 61 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 61 T C 2.061 176.569 174.700 -0.320 0.000 1.036 61 T CA 1.467 63.484 62.100 -0.138 0.000 1.148 61 T CB -0.813 68.108 68.868 0.089 0.000 0.863 61 T HN 0.550 nan 8.240 nan 0.000 0.436 62 A N 1.814 124.393 122.820 -0.402 0.000 1.908 62 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 62 A C 2.379 179.571 177.584 -0.654 0.000 1.181 62 A CA 1.533 53.144 52.037 -0.709 0.000 0.627 62 A CB -0.501 17.667 19.000 -1.386 0.000 0.818 62 A HN 0.461 nan 8.150 nan 0.000 0.445 63 R N -0.788 119.438 120.500 -0.456 0.000 2.115 63 R HA -0.041 4.299 4.340 -0.000 0.000 0.230 63 R C 1.986 178.047 176.300 -0.398 0.000 1.111 63 R CA 1.255 57.206 56.100 -0.249 0.000 0.976 63 R CB -0.531 29.698 30.300 -0.118 0.000 0.870 63 R HN 0.395 nan 8.270 nan 0.000 0.445 64 V N 1.690 121.247 119.914 -0.595 0.000 2.295 64 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 64 V C 2.323 178.058 176.094 -0.600 0.000 1.049 64 V CA 1.655 63.428 62.300 -0.878 0.000 1.024 64 V CB -0.416 30.509 31.823 -1.497 0.000 0.648 64 V HN 0.276 nan 8.190 nan 0.000 0.447 65 L N -0.379 120.580 121.223 -0.440 0.000 2.046 65 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 65 L C 2.730 179.500 176.870 -0.166 0.000 1.077 65 L CA 1.940 56.647 54.840 -0.223 0.000 0.747 65 L CB -0.633 41.355 42.059 -0.120 0.000 0.896 65 L HN 0.284 nan 8.230 nan 0.000 0.432 66 R N 0.343 120.734 120.500 -0.182 0.000 2.081 66 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 66 R C 2.510 178.746 176.300 -0.106 0.000 1.131 66 R CA 1.496 57.541 56.100 -0.092 0.000 0.960 66 R CB -0.157 30.130 30.300 -0.022 0.000 0.856 66 R HN 0.201 nan 8.270 nan 0.000 0.436 67 R N 0.408 120.798 120.500 -0.185 0.000 2.081 67 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 67 R C 2.299 178.534 176.300 -0.108 0.000 1.131 67 R CA 1.452 57.452 56.100 -0.167 0.000 0.960 67 R CB -0.246 29.878 30.300 -0.293 0.000 0.856 67 R HN 0.286 nan 8.270 nan 0.000 0.436 68 L N -0.010 121.137 121.223 -0.127 0.000 2.131 68 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 68 L C 2.804 179.662 176.870 -0.020 0.000 1.092 68 L CA 1.187 56.002 54.840 -0.041 0.000 0.759 68 L CB -0.373 41.672 42.059 -0.023 0.000 0.903 68 L HN 0.251 nan 8.230 nan 0.000 0.435 69 R N 0.325 120.804 120.500 -0.035 0.000 2.073 69 R HA -0.111 4.229 4.340 -0.000 0.000 0.229 69 R C 2.466 178.757 176.300 -0.015 0.000 1.120 69 R CA 1.103 57.191 56.100 -0.021 0.000 0.967 69 R CB 0.024 30.314 30.300 -0.018 0.000 0.862 69 R HN 0.256 nan 8.270 nan 0.000 0.436 70 R N 0.204 120.692 120.500 -0.019 0.000 2.075 70 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 70 R C 2.357 178.655 176.300 -0.003 0.000 1.126 70 R CA 1.307 57.400 56.100 -0.011 0.000 0.963 70 R CB -0.349 29.942 30.300 -0.015 0.000 0.858 70 R HN 0.228 nan 8.270 nan 0.000 0.435 71 L N 0.786 122.010 121.223 0.001 0.000 2.131 71 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 71 L C 1.510 178.388 176.870 0.013 0.000 1.092 71 L CA 0.525 55.374 54.840 0.015 0.000 0.759 71 L CB -0.628 41.451 42.059 0.033 0.000 0.903 71 L HN 0.184 nan 8.230 nan 0.000 0.435 105 S N -0.655 115.036 115.700 -0.016 0.000 2.638 105 S HA 0.623 5.093 4.470 -0.000 0.000 0.298 105 S C 0.860 175.451 174.600 -0.014 0.000 1.111 105 S CA 0.274 58.466 58.200 -0.013 0.000 1.027 105 S CB 2.021 65.217 63.200 -0.007 0.000 1.064 105 S HN 1.607 nan 8.310 nan 0.000 0.525 106 L N 1.743 122.961 121.223 -0.008 0.000 2.012 106 L HA 0.037 4.377 4.340 -0.000 0.000 0.210 106 L C 2.928 179.796 176.870 -0.003 0.000 1.073 106 L CA 2.898 57.736 54.840 -0.005 0.000 0.748 106 L CB -1.678 40.385 42.059 0.007 0.000 0.891 106 L HN 1.034 nan 8.230 nan 0.000 0.431 107 E N -0.219 119.981 120.200 -0.001 0.000 2.086 107 E HA -0.313 4.037 4.350 -0.000 0.000 0.200 107 E C 2.119 178.718 176.600 -0.002 0.000 1.012 107 E CA 2.584 58.983 56.400 -0.000 0.000 0.812 107 E CB -1.620 nan 29.700 nan 0.000 0.743 107 E HN 0.743 nan 8.360 nan 0.000 0.453 108 E N 0.089 120.287 120.200 -0.004 0.000 2.051 108 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 108 E C 2.499 179.096 176.600 -0.005 0.000 0.991 108 E CA 1.522 57.919 56.400 -0.004 0.000 0.799 108 E CB -1.069 nan 29.700 nan 0.000 0.748 108 E HN 0.483 nan 8.360 nan 0.000 0.449 109 V N 0.920 120.827 119.914 -0.011 0.000 2.343 109 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 109 V C 2.781 178.870 176.094 -0.008 0.000 1.051 109 V CA 1.781 64.072 62.300 -0.015 0.000 1.036 109 V CB -0.501 31.303 31.823 -0.031 0.000 0.654 109 V HN 0.532 nan 8.190 nan 0.000 0.451 110 L N 0.006 121.226 121.223 -0.004 0.000 2.083 110 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 110 L C 2.705 179.578 176.870 0.004 0.000 1.083 110 L CA 1.565 56.405 54.840 0.001 0.000 0.752 110 L CB -0.749 41.311 42.059 0.003 0.000 0.899 110 L HN 0.385 nan 8.230 nan 0.000 0.433 111 A N -0.258 122.564 122.820 0.003 0.000 1.898 111 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 111 A C 2.176 179.766 177.584 0.009 0.000 1.181 111 A CA 1.274 53.314 52.037 0.005 0.000 0.620 111 A CB -0.549 18.452 19.000 0.002 0.000 0.819 111 A HN 0.295 nan 8.150 nan 0.000 0.442 112 L N -0.248 120.980 121.223 0.008 0.000 2.046 112 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 112 L C 2.323 179.206 176.870 0.020 0.000 1.077 112 L CA 1.514 56.362 54.840 0.013 0.000 0.747 112 L CB -0.466 41.598 42.059 0.009 0.000 0.896 112 L HN 0.406 nan 8.230 nan 0.000 0.432 113 L N -0.850 120.381 121.223 0.014 0.000 2.012 113 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 113 L C 2.235 179.121 176.870 0.026 0.000 1.073 113 L CA 1.439 56.289 54.840 0.017 0.000 0.748 113 L CB -0.777 41.288 42.059 0.009 0.000 0.891 113 L HN 0.267 nan 8.230 nan 0.000 0.431 114 D N -0.877 119.536 120.400 0.023 0.000 2.117 114 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 114 D C 2.370 178.693 176.300 0.038 0.000 0.987 114 D CA 0.912 54.928 54.000 0.026 0.000 0.829 114 D CB -0.146 40.665 40.800 0.019 0.000 0.961 114 D HN -0.011 nan 8.370 nan 0.000 0.460 115 R N 0.542 121.065 120.500 0.038 0.000 2.070 115 R HA -0.019 4.321 4.340 -0.000 0.000 0.233 115 R C 2.290 178.649 176.300 0.098 0.000 1.137 115 R CA 1.607 57.736 56.100 0.048 0.000 0.945 115 R CB -1.075 29.241 30.300 0.027 0.000 0.845 115 R HN 0.297 nan 8.270 nan 0.000 0.430 116 A N 0.628 123.508 122.820 0.099 0.000 1.933 116 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 116 A C 2.253 179.906 177.584 0.115 0.000 1.175 116 A CA 1.894 54.016 52.037 0.141 0.000 0.628 116 A CB -0.670 18.383 19.000 0.089 0.000 0.814 116 A HN 0.471 nan 8.150 nan 0.000 0.444 117 R N 0.303 120.847 120.500 0.073 0.000 2.075 117 R HA 0.037 4.377 4.340 -0.000 0.000 0.232 117 R C 2.111 178.450 176.300 0.065 0.000 1.126 117 R CA 1.886 58.015 56.100 0.049 0.000 0.963 117 R CB -0.967 29.353 30.300 0.034 0.000 0.858 117 R HN 0.358 nan 8.270 nan 0.000 0.435 118 A N 0.158 123.029 122.820 0.086 0.000 1.908 118 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 118 A C 2.117 179.802 177.584 0.167 0.000 1.181 118 A CA 1.512 53.607 52.037 0.097 0.000 0.627 118 A CB -0.910 18.136 19.000 0.077 0.000 0.818 118 A HN 0.468 nan 8.150 nan 0.000 0.445 119 F N 0.376 120.326 119.950 -0.000 0.000 2.075 119 F HA -0.112 4.415 4.527 0.000 0.000 0.297 119 F C 1.871 177.671 175.800 -0.000 0.000 1.113 119 F CA 1.427 59.425 58.000 -0.004 0.000 1.218 119 F CB -0.935 38.057 39.000 -0.012 0.000 0.984 119 F HN 0.200 nan 8.300 nan 0.000 0.472 120 L N 0.559 121.738 121.223 -0.073 0.000 2.013 120 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 120 L C 2.277 179.106 176.870 -0.068 0.000 1.073 120 L CA 1.862 56.595 54.840 -0.178 0.000 0.753 120 L CB -1.094 40.898 42.059 -0.111 0.000 0.890 120 L HN 0.243 nan 8.230 nan 0.000 0.432 121 L N -0.601 120.624 121.223 0.003 0.000 2.093 121 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 121 L C 2.942 179.846 176.870 0.057 0.000 1.085 121 L CA 1.457 56.311 54.840 0.024 0.000 0.755 121 L CB -1.172 40.906 42.059 0.032 0.000 0.904 121 L HN 0.486 nan 8.230 nan 0.000 0.435 122 E N 0.166 120.417 120.200 0.085 0.000 2.077 122 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 122 E C 2.005 178.661 176.600 0.093 0.000 0.989 122 E CA 1.473 57.937 56.400 0.107 0.000 0.800 122 E CB -0.418 29.380 29.700 0.163 0.000 0.746 122 E HN 0.447 nan 8.360 nan 0.000 0.452 123 E N 0.068 120.298 120.200 0.050 0.000 2.107 123 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 123 E C 2.385 179.041 176.600 0.094 0.000 0.982 123 E CA 1.038 57.452 56.400 0.023 0.000 0.809 123 E CB -0.210 29.414 29.700 -0.126 0.000 0.756 123 E HN 0.428 nan 8.360 nan 0.000 0.459 124 V N 1.754 121.736 119.914 0.113 0.000 2.332 124 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 124 V C 2.467 178.755 176.094 0.323 0.000 1.055 124 V CA 1.933 64.398 62.300 0.276 0.000 1.038 124 V CB -0.908 30.976 31.823 0.102 0.000 0.651 124 V HN 0.244 nan 8.190 nan 0.000 0.450 125 A N -0.418 122.512 122.820 0.183 0.000 1.972 125 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 125 A C 2.198 179.844 177.584 0.104 0.000 1.169 125 A CA 1.824 53.948 52.037 0.145 0.000 0.635 125 A CB -0.358 18.701 19.000 0.098 0.000 0.810 125 A HN 0.594 nan 8.150 nan 0.000 0.446 126 K N -0.545 119.910 120.400 0.092 0.000 2.393 126 K HA 0.352 4.672 4.320 -0.000 0.000 0.193 126 K C 0.648 177.262 176.600 0.023 0.000 1.026 126 K CA 0.261 56.577 56.287 0.049 0.000 1.064 126 K CB 0.152 32.680 32.500 0.046 0.000 0.833 126 K HN 0.438 nan 8.250 nan 0.000 0.521 127 A N 1.752 124.601 122.820 0.049 0.000 2.304 127 A HA 0.122 4.442 4.320 -0.000 0.000 0.271 127 A C -0.627 176.825 177.584 -0.219 0.000 1.091 127 A CA -0.405 51.614 52.037 -0.029 0.000 0.812 127 A CB 0.462 19.535 19.000 0.122 0.000 1.056 127 A HN 0.111 nan 8.150 nan 0.000 0.489 128 D N 1.226 121.477 120.400 -0.249 0.000 2.427 128 D HA 0.412 5.052 4.640 -0.000 0.000 0.226 128 D C -1.976 174.041 176.300 -0.471 0.000 1.076 128 D CA -2.065 51.745 54.000 -0.317 0.000 0.849 128 D CB 1.306 42.005 40.800 -0.168 0.000 1.052 128 D HN 0.054 nan 8.370 nan 0.000 0.515 129 P HA -0.157 nan 4.420 nan 0.000 0.217 129 P C 0.725 177.865 177.300 -0.266 0.000 1.148 129 P CA 1.184 63.788 63.100 -0.826 0.000 0.828 129 P CB 0.256 31.443 31.700 -0.854 0.000 0.783 130 Q N -1.886 117.791 119.800 -0.205 0.000 2.319 130 Q HA 0.069 4.409 4.340 -0.000 0.000 0.202 130 Q C 0.369 176.336 176.000 -0.055 0.000 0.896 130 Q CA -0.144 55.605 55.803 -0.090 0.000 0.942 130 Q CB -0.812 27.878 28.738 -0.080 0.000 1.083 130 Q HN 0.238 nan 8.270 nan 0.000 0.510 131 N N 4.231 122.891 118.700 -0.067 0.000 2.374 131 N HA -0.051 4.689 4.740 -0.000 0.000 0.269 131 N C -1.600 173.923 175.510 0.021 0.000 1.310 131 N CA -0.864 52.173 53.050 -0.023 0.000 0.877 131 N CB 0.917 39.391 38.487 -0.021 0.000 1.096 131 N HN -0.028 nan 8.380 nan 0.000 0.484 132 P HA 0.032 nan 4.420 nan 0.000 0.236 132 P C -0.191 177.149 177.300 0.066 0.000 1.177 132 P CA 0.214 63.340 63.100 0.042 0.000 0.773 132 P CB 0.041 31.758 31.700 0.028 0.000 0.878 133 A N 0.812 123.674 122.820 0.070 0.000 2.462 133 A HA 0.423 4.743 4.320 -0.000 0.000 0.243 133 A C 0.673 178.345 177.584 0.148 0.000 1.076 133 A CA 0.431 52.524 52.037 0.093 0.000 0.773 133 A CB -0.329 18.718 19.000 0.078 0.000 1.010 133 A HN 0.296 nan 8.150 nan 0.000 0.493 134 T N -0.975 113.683 114.554 0.174 0.000 2.907 134 T HA 0.709 5.059 4.350 -0.000 0.000 0.292 134 T C -0.863 174.039 174.700 0.336 0.000 1.043 134 T CA -0.515 61.737 62.100 0.253 0.000 1.003 134 T CB 1.281 70.262 68.868 0.188 0.000 1.084 134 T HN 0.825 nan 8.240 nan 0.000 0.483 135 F N 2.617 122.762 119.950 0.325 0.000 2.578 135 F HA 0.621 5.148 4.527 -0.000 0.000 0.311 135 F C -2.640 173.460 175.800 0.500 0.000 1.094 135 F CA -2.491 55.693 58.000 0.306 0.000 0.923 135 F CB 2.410 41.485 39.000 0.124 0.000 1.230 135 F HN 0.410 nan 8.300 nan 0.000 0.450 136 P HA 0.062 nan 4.420 nan 0.000 0.271 136 P C -1.478 176.059 177.300 0.396 0.000 1.226 136 P CA 0.416 63.540 63.100 0.040 0.000 0.765 136 P CB 0.469 32.063 31.700 -0.177 0.000 0.835 137 H N 5.801 124.987 119.070 0.193 0.000 2.489 137 H HA 0.247 4.803 4.556 0.000 0.000 0.322 137 H C -1.146 174.215 175.328 0.055 0.000 1.091 137 H CA -1.984 54.091 56.048 0.045 0.000 1.291 137 H CB 1.244 30.757 29.762 -0.416 0.000 1.436 137 H HN 0.221 nan 8.280 nan 0.000 0.480 138 P HA -0.226 nan 4.420 nan 0.000 0.217 138 P C 0.781 178.168 177.300 0.145 0.000 1.148 138 P CA 1.254 64.402 63.100 0.080 0.000 0.828 138 P CB 0.177 31.891 31.700 0.024 0.000 0.783 139 F N -1.534 118.491 119.950 0.124 0.000 2.514 139 F HA 0.219 4.746 4.527 -0.000 0.000 0.281 139 F C 1.784 177.349 175.800 -0.391 0.000 1.060 139 F CA 0.350 58.204 58.000 -0.243 0.000 1.397 139 F CB -0.160 38.526 39.000 -0.523 0.000 1.129 139 F HN -0.365 nan 8.300 nan 0.000 0.620 140 F N 1.024 120.992 119.950 0.030 0.000 2.765 140 F HA 0.405 4.932 4.527 0.000 0.000 0.302 140 F C 1.535 177.247 175.800 -0.147 0.000 1.111 140 F CA 0.440 58.320 58.000 -0.200 0.000 1.359 140 F CB -0.595 38.169 39.000 -0.394 0.000 1.097 140 F HN 0.183 nan 8.300 nan 0.000 0.577 141 G N 0.244 109.075 108.800 0.051 0.000 2.539 141 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 141 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 141 G C -0.336 174.608 174.900 0.072 0.000 1.233 141 G CA -0.713 44.407 45.100 0.034 0.000 0.936 141 G HN 0.071 nan 8.290 nan 0.000 0.571 142 E N 0.876 121.109 120.200 0.056 0.000 2.265 142 E HA 0.423 4.773 4.350 -0.000 0.000 0.272 142 E C 0.269 176.934 176.600 0.109 0.000 1.067 142 E CA 0.291 56.749 56.400 0.097 0.000 0.900 142 E CB 0.496 30.235 29.700 0.066 0.000 1.017 142 E HN 0.437 nan 8.360 nan 0.000 0.431 143 L N 3.344 124.680 121.223 0.189 0.000 2.362 143 L HA 0.301 4.641 4.340 -0.000 0.000 0.271 143 L C 0.429 177.527 176.870 0.381 0.000 1.002 143 L CA -1.210 53.712 54.840 0.137 0.000 0.818 143 L CB 1.537 43.447 42.059 -0.248 0.000 1.298 143 L HN 0.410 nan 8.230 nan 0.000 0.420 144 N N 2.084 120.956 118.700 0.285 0.000 2.418 144 N HA 0.400 5.140 4.740 -0.000 0.000 0.283 144 N C -2.330 173.435 175.510 0.426 0.000 1.267 144 N CA -1.737 51.500 53.050 0.312 0.000 0.975 144 N CB -0.196 38.400 38.487 0.181 0.000 1.167 144 N HN 0.132 nan 8.380 nan 0.000 0.581 145 P HA -0.143 nan 4.420 nan 0.000 0.216 145 P C 1.527 179.162 177.300 0.558 0.000 1.153 145 P CA 0.760 64.110 63.100 0.416 0.000 0.858 145 P CB 0.062 31.925 31.700 0.271 0.000 0.789 146 L N -0.164 121.350 121.223 0.485 0.000 2.012 146 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 146 L C 2.281 179.296 176.870 0.241 0.000 1.073 146 L CA 2.520 57.653 54.840 0.487 0.000 0.748 146 L CB -1.665 40.593 42.059 0.331 0.000 0.891 146 L HN -0.033 nan 8.230 nan 0.000 0.431 147 G N -1.299 107.601 108.800 0.167 0.000 2.446 147 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 147 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 147 G C 1.286 176.152 174.900 -0.058 0.000 1.168 147 G CA 0.893 45.988 45.100 -0.009 0.000 0.771 147 G HN 0.566 nan 8.290 nan 0.000 0.551 148 W N 0.016 121.375 121.300 0.098 0.000 2.338 148 W HA 0.031 4.691 4.660 0.000 0.000 0.304 148 W C 2.429 178.968 176.519 0.033 0.000 1.212 148 W CA 0.699 58.111 57.345 0.113 0.000 1.264 148 W CB -0.462 29.082 29.460 0.140 0.000 1.142 148 W HN 0.208 nan 8.180 nan 0.000 0.512 149 L N 0.776 122.105 121.223 0.176 0.000 2.056 149 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 149 L C 2.381 179.209 176.870 -0.069 0.000 1.078 149 L CA 1.827 56.632 54.840 -0.059 0.000 0.749 149 L CB -0.840 40.962 42.059 -0.428 0.000 0.901 149 L HN -0.102 nan 8.230 nan 0.000 0.433 150 R N -0.135 120.323 120.500 -0.069 0.000 2.091 150 R HA 0.097 4.437 4.340 -0.000 0.000 0.238 150 R C 0.584 176.830 176.300 -0.091 0.000 1.136 150 R CA 1.026 57.069 56.100 -0.096 0.000 0.959 150 R CB -0.331 29.890 30.300 -0.132 0.000 0.856 150 R HN 0.513 nan 8.270 nan 0.000 0.437 151 A N -2.426 120.300 122.820 -0.156 0.000 0.000 151 A HA 0.516 4.836 4.320 -0.000 0.000 0.000 151 A C 0.200 177.867 177.584 0.138 0.000 0.000 151 A CA -0.126 nan 52.037 nan 0.000 0.000 151 A CB -0.337 18.475 19.000 -0.314 0.000 0.000 151 A HN 0.034 nan 8.150 nan 0.000 0.000 152 A N -0.420 122.489 122.820 0.148 0.000 1.884 152 A HA 0.110 4.430 4.320 -0.000 0.000 0.219 152 A C 2.435 180.114 177.584 0.158 0.000 1.197 152 A CA 3.607 55.748 52.037 0.173 0.000 0.637 152 A CB -1.385 17.684 19.000 0.114 0.000 0.827 152 A HN 2.376 nan 8.150 nan 0.000 0.450 153 A N -1.702 121.171 122.820 0.089 0.000 1.883 153 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 153 A C 2.200 179.881 177.584 0.162 0.000 1.186 153 A CA 1.895 53.981 52.037 0.081 0.000 0.624 153 A CB -0.911 18.101 19.000 0.021 0.000 0.822 153 A HN 0.802 nan 8.150 nan 0.000 0.444 154 Y N 0.029 120.354 120.300 0.040 0.000 2.224 154 Y HA -0.236 4.314 4.550 0.000 0.000 0.289 154 Y C 2.345 178.343 175.900 0.164 0.000 1.146 154 Y CA 1.898 60.039 58.100 0.068 0.000 1.182 154 Y CB -0.876 37.593 38.460 0.014 0.000 0.983 154 Y HN 0.621 nan 8.280 nan 0.000 0.524 155 H N -0.060 119.023 119.070 0.022 0.000 2.293 155 H HA -0.187 4.369 4.556 -0.000 0.000 0.300 155 H C 2.172 177.585 175.328 0.142 0.000 1.082 155 H CA 1.941 58.004 56.048 0.026 0.000 1.308 155 H CB -0.120 29.733 29.762 0.152 0.000 1.375 155 H HN 0.547 nan 8.280 nan 0.000 0.495 156 E N 0.154 120.414 120.200 0.100 0.000 2.110 156 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 156 E C 2.333 178.947 176.600 0.023 0.000 0.988 156 E CA 0.907 57.334 56.400 0.045 0.000 0.804 156 E CB -0.087 29.657 29.700 0.073 0.000 0.745 156 E HN 0.529 nan 8.360 nan 0.000 0.458 157 A N 0.272 123.116 122.820 0.041 0.000 1.902 157 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 157 A C 1.956 179.524 177.584 -0.026 0.000 1.181 157 A CA 1.956 54.016 52.037 0.039 0.000 0.623 157 A CB -0.967 18.101 19.000 0.114 0.000 0.818 157 A HN 0.545 nan 8.150 nan 0.000 0.443 158 H N -1.168 117.770 119.070 -0.220 0.000 2.319 158 H HA -0.177 4.379 4.556 -0.000 0.000 0.299 158 H C 2.057 177.180 175.328 -0.341 0.000 1.092 158 H CA 2.272 58.106 56.048 -0.356 0.000 1.302 158 H CB -0.184 29.168 29.762 -0.684 0.000 1.373 158 H HN 0.592 nan 8.280 nan 0.000 0.497 159 H N -0.691 118.315 119.070 -0.108 0.000 2.395 159 H HA -0.081 4.475 4.556 0.000 0.000 0.299 159 H C 2.347 177.612 175.328 -0.104 0.000 1.070 159 H CA 1.101 57.091 56.048 -0.096 0.000 1.356 159 H CB -0.244 29.473 29.762 -0.075 0.000 1.401 159 H HN 0.360 nan 8.280 nan 0.000 0.524 160 L N 1.671 122.898 121.223 0.008 0.000 1.989 160 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 160 L C 2.399 179.252 176.870 -0.029 0.000 1.071 160 L CA 1.857 56.696 54.840 -0.001 0.000 0.749 160 L CB -0.516 41.545 42.059 0.003 0.000 0.890 160 L HN -0.023 nan 8.230 nan 0.000 0.431 161 K N -0.946 119.406 120.400 -0.081 0.000 2.074 161 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 161 K C 2.006 178.548 176.600 -0.097 0.000 1.048 161 K CA 1.483 57.715 56.287 -0.093 0.000 0.926 161 K CB -0.303 32.122 32.500 -0.126 0.000 0.713 161 K HN 0.530 nan 8.250 nan 0.000 0.444 162 A N 1.068 123.791 122.820 -0.162 0.000 1.902 162 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 162 A C 2.084 179.690 177.584 0.037 0.000 1.181 162 A CA 1.268 53.254 52.037 -0.085 0.000 0.623 162 A CB -0.591 18.348 19.000 -0.101 0.000 0.818 162 A HN 0.268 nan 8.150 nan 0.000 0.443 163 L N -0.938 120.322 121.223 0.063 0.000 1.994 163 L HA -0.282 4.058 4.340 -0.000 0.000 0.208 163 L C 2.930 179.907 176.870 0.177 0.000 1.071 163 L CA 1.854 56.799 54.840 0.176 0.000 0.745 163 L CB -0.809 41.353 42.059 0.171 0.000 0.892 163 L HN 0.486 nan 8.230 nan 0.000 0.431 164 Q N -0.184 119.655 119.800 0.065 0.000 2.135 164 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 164 Q C 2.323 178.332 176.000 0.015 0.000 0.981 164 Q CA 1.697 57.506 55.803 0.010 0.000 0.856 164 Q CB -0.335 28.395 28.738 -0.014 0.000 0.902 164 Q HN 0.567 nan 8.270 nan 0.000 0.425 165 A N 0.275 123.113 122.820 0.031 0.000 2.067 165 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 165 A C 1.290 178.918 177.584 0.073 0.000 1.158 165 A CA 0.616 52.672 52.037 0.032 0.000 0.661 165 A CB 0.023 19.035 19.000 0.019 0.000 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