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 5tsw_1_B DATA FIRST_RESID 9 DATA SEQUENCE SDKPVAHVVA NPQAEGQLQW SNRRANALLA NGVELRDNQL VVPIEGLFLI DATA SEQUENCE YSQVLFKGQG CPSTHVLLTH TISRIAVSYQ TKVNLLSAIK SPCQRETPEG DATA SEQUENCE AEAKPWYEPI YLGGVFQLEK GDRLSAEINR PDYLDFAESG QVYFGIIAL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.601 174.600 0.002 0.000 1.055 9 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 9 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 10 D N -0.567 119.833 120.400 0.000 0.000 2.433 10 D HA 0.279 nan 4.640 nan 0.000 0.211 10 D C -0.819 175.484 176.300 0.005 0.000 1.114 10 D CA 0.477 54.478 54.000 0.003 0.000 0.837 10 D CB 0.203 41.003 40.800 0.000 0.000 0.984 10 D HN 0.192 8.560 8.370 -0.003 0.000 0.505 11 K N 0.331 120.733 120.400 0.002 0.000 2.322 11 K HA 0.123 nan 4.320 nan 0.000 0.283 11 K C -2.712 173.905 176.600 0.028 0.000 1.042 11 K CA -2.139 54.149 56.287 0.001 0.000 0.958 11 K CB 0.627 33.121 32.500 -0.011 0.000 0.984 11 K HN -0.326 7.864 8.250 0.001 0.061 0.473 12 P HA -0.126 nan 4.420 nan 0.000 0.263 12 P C -2.317 175.046 177.300 0.104 0.000 1.195 12 P CA 0.311 63.468 63.100 0.096 0.000 0.762 12 P CB 0.271 32.086 31.700 0.191 0.000 0.799 13 V N 4.615 124.568 119.914 0.065 0.000 3.048 13 V HA 0.860 nan 4.120 nan 0.000 0.303 13 V C -2.926 173.177 176.094 0.016 0.000 1.214 13 V CA -2.006 60.329 62.300 0.058 0.000 0.984 13 V CB 4.741 36.599 31.823 0.057 0.000 1.054 13 V HN 0.771 8.988 8.190 0.045 0.000 0.430 14 A N 5.789 128.604 122.820 -0.008 0.000 2.594 14 A HA 0.835 nan 4.320 nan 0.000 0.295 14 A C -3.117 174.452 177.584 -0.024 0.000 1.071 14 A CA -0.562 51.437 52.037 -0.064 0.000 0.685 14 A CB 3.441 22.322 19.000 -0.199 0.000 1.285 14 A HN 0.286 8.443 8.150 0.012 0.000 0.405 15 H N 1.365 120.374 119.070 -0.101 0.000 3.139 15 H HA 0.329 nan 4.556 nan 0.000 0.322 15 H C -2.067 173.251 175.328 -0.017 0.000 1.345 15 H CA 0.154 56.179 56.048 -0.038 0.000 1.637 15 H CB 1.675 31.489 29.762 0.086 0.000 1.959 15 H HN 0.219 8.415 8.280 0.007 0.088 0.586 16 V N 2.371 122.085 119.914 -0.334 0.000 2.713 16 V HA 0.858 nan 4.120 nan 0.000 0.307 16 V C -2.395 173.699 176.094 -0.000 0.000 1.052 16 V CA -3.141 59.089 62.300 -0.117 0.000 0.967 16 V CB 2.535 34.325 31.823 -0.055 0.000 1.019 16 V HN 0.871 8.680 8.190 -0.479 0.093 0.459 17 V N -3.856 116.207 119.914 0.247 0.000 3.046 17 V HA 0.877 nan 4.120 nan 0.000 0.316 17 V C -1.256 175.082 176.094 0.407 0.000 1.104 17 V CA -3.672 58.864 62.300 0.395 0.000 1.006 17 V CB 3.703 35.680 31.823 0.258 0.000 1.058 17 V HN 0.774 8.986 8.190 0.203 0.100 0.440 18 A N 1.001 123.963 122.820 0.238 0.000 2.484 18 A HA -0.026 nan 4.320 nan 0.000 0.268 18 A C -1.230 176.172 177.584 -0.302 0.000 1.114 18 A CA 0.037 51.952 52.037 -0.203 0.000 0.780 18 A CB -0.164 18.672 19.000 -0.273 0.000 1.061 18 A HN -0.128 8.222 8.150 0.333 0.000 0.505 19 N N 5.299 123.792 118.700 -0.345 0.000 2.438 19 N HA 0.015 nan 4.740 nan 0.000 0.267 19 N C 0.345 175.496 175.510 -0.598 0.000 1.222 19 N CA -2.299 50.563 53.050 -0.314 0.000 0.930 19 N CB 0.715 39.074 38.487 -0.214 0.000 1.083 19 N HN -0.217 7.977 8.380 -0.310 0.000 0.476 20 P HA -0.212 nan 4.420 nan 0.000 0.220 20 P C 0.250 177.474 177.300 -0.127 0.000 1.148 20 P CA 2.067 64.987 63.100 -0.301 0.000 0.803 20 P CB 0.026 31.750 31.700 0.041 0.000 0.782 21 Q N -1.253 118.478 119.800 -0.116 0.000 2.291 21 Q HA -0.198 nan 4.340 nan 0.000 0.206 21 Q C 0.372 176.342 176.000 -0.050 0.000 0.976 21 Q CA 1.421 57.197 55.803 -0.044 0.000 0.875 21 Q CB 0.250 28.964 28.738 -0.041 0.000 0.927 21 Q HN -0.073 8.390 8.270 -0.141 -0.278 0.450 22 A N 0.145 122.872 122.820 -0.156 0.000 3.056 22 A HA 0.114 nan 4.320 nan 0.000 0.274 22 A C -1.758 175.851 177.584 0.042 0.000 1.661 22 A CA -1.149 50.822 52.037 -0.110 0.000 1.363 22 A CB -1.001 17.880 19.000 -0.198 0.000 1.139 22 A HN -0.497 7.325 8.150 -0.295 0.152 0.598 23 E N 2.340 122.636 120.200 0.160 0.000 2.417 23 E HA -0.144 nan 4.350 nan 0.000 0.261 23 E C 0.770 177.480 176.600 0.184 0.000 1.000 23 E CA 0.158 56.732 56.400 0.290 0.000 0.919 23 E CB -0.805 28.984 29.700 0.150 0.000 0.955 23 E HN -0.685 7.677 8.360 0.087 0.050 0.455 24 G N 2.301 111.218 108.800 0.195 0.000 2.160 24 G HA2 -0.433 nan 3.960 nan 0.000 0.251 24 G HA3 -0.433 nan 3.960 nan 0.000 0.251 24 G C -0.953 173.989 174.900 0.071 0.000 1.008 24 G CA 0.192 45.333 45.100 0.069 0.000 0.724 24 G HN 0.576 9.023 8.290 0.260 0.000 0.514 25 Q N -1.611 118.261 119.800 0.121 0.000 2.418 25 Q HA 0.169 nan 4.340 nan 0.000 0.282 25 Q C -2.230 173.749 176.000 -0.035 0.000 1.044 25 Q CA -0.948 54.868 55.803 0.022 0.000 0.813 25 Q CB 3.322 32.049 28.738 -0.020 0.000 1.428 25 Q HN -0.514 7.866 8.270 0.248 0.038 0.402 26 L N 1.916 123.051 121.223 -0.146 0.000 2.288 26 L HA 0.231 nan 4.340 nan 0.000 0.283 26 L C -1.359 175.225 176.870 -0.476 0.000 1.072 26 L CA -0.899 53.718 54.840 -0.372 0.000 0.862 26 L CB 0.692 42.504 42.059 -0.412 0.000 1.245 26 L HN 0.162 8.324 8.230 -0.114 0.000 0.432 27 Q N 6.776 126.290 119.800 -0.476 0.000 2.341 27 Q HA 0.266 nan 4.340 nan 0.000 0.268 27 Q C -1.089 174.726 176.000 -0.308 0.000 1.013 27 Q CA -1.662 53.947 55.803 -0.323 0.000 0.798 27 Q CB 2.338 30.959 28.738 -0.196 0.000 1.253 27 Q HN -0.107 7.871 8.270 -0.488 0.000 0.457 28 W N 7.036 128.328 121.300 -0.013 0.000 2.261 28 W HA 0.194 nan 4.660 nan 0.000 0.323 28 W C -0.497 176.013 176.519 -0.015 0.000 1.243 28 W CA -0.416 56.934 57.345 0.008 0.000 1.210 28 W CB 1.191 30.704 29.460 0.088 0.000 1.149 28 W HN 0.622 9.212 8.180 0.015 -0.401 0.562 29 S N 1.883 117.759 115.700 0.293 0.000 2.536 29 S HA 0.271 nan 4.470 nan 0.000 0.271 29 S C -0.598 174.071 174.600 0.114 0.000 1.134 29 S CA -1.497 56.788 58.200 0.142 0.000 0.897 29 S CB 1.854 65.094 63.200 0.066 0.000 1.094 29 S HN 0.680 9.124 8.310 0.398 0.104 0.473 30 N N 4.251 122.995 118.700 0.073 0.000 2.214 30 N HA 0.122 nan 4.740 nan 0.000 0.214 30 N C 0.341 175.882 175.510 0.053 0.000 1.132 30 N CA 0.129 53.215 53.050 0.059 0.000 0.856 30 N CB 0.236 38.744 38.487 0.035 0.000 1.020 30 N HN 0.624 9.042 8.380 0.063 0.000 0.509 31 R N 1.231 121.760 120.500 0.048 0.000 4.306 31 R HA 0.145 nan 4.340 nan 0.000 0.266 31 R C -1.044 175.279 176.300 0.039 0.000 1.624 31 R CA -1.018 55.104 56.100 0.036 0.000 1.487 31 R CB -2.164 28.150 30.300 0.024 0.000 1.441 31 R HN -0.180 8.029 8.270 0.053 0.093 0.750 32 R N -1.230 119.301 120.500 0.051 0.000 2.709 32 R HA 0.046 nan 4.340 nan 0.000 0.270 32 R C -1.905 174.433 176.300 0.063 0.000 1.038 32 R CA -0.290 55.843 56.100 0.056 0.000 0.872 32 R CB 3.179 33.520 30.300 0.068 0.000 1.259 32 R HN -0.689 7.549 8.270 0.056 0.066 0.473 33 A N 1.712 124.565 122.820 0.055 0.000 2.531 33 A HA -0.139 nan 4.320 nan 0.000 0.236 33 A C -0.237 177.386 177.584 0.065 0.000 1.062 33 A CA 1.022 53.090 52.037 0.050 0.000 0.760 33 A CB -0.058 18.966 19.000 0.040 0.000 0.995 33 A HN 0.332 8.512 8.150 0.050 0.000 0.501 34 N N -3.778 114.953 118.700 0.051 0.000 2.776 34 N HA -0.289 nan 4.740 nan 0.000 0.250 34 N C -1.647 173.931 175.510 0.113 0.000 1.112 34 N CA 0.917 53.996 53.050 0.048 0.000 0.733 34 N CB -1.095 37.408 38.487 0.027 0.000 1.097 34 N HN 0.173 8.576 8.380 0.039 0.000 0.558 35 A N -1.858 121.040 122.820 0.129 0.000 2.322 35 A HA 0.585 nan 4.320 nan 0.000 0.327 35 A C -1.836 175.822 177.584 0.125 0.000 1.134 35 A CA -0.627 51.524 52.037 0.190 0.000 0.831 35 A CB 2.854 21.939 19.000 0.142 0.000 1.288 35 A HN -0.456 7.722 8.150 0.090 0.026 0.472 36 L N -0.860 120.439 121.223 0.127 0.000 2.445 36 L HA 0.348 nan 4.340 nan 0.000 0.262 36 L C -1.781 175.110 176.870 0.034 0.000 0.974 36 L CA -0.070 54.815 54.840 0.074 0.000 0.822 36 L CB 4.212 46.324 42.059 0.089 0.000 1.339 36 L HN 0.631 8.848 8.230 0.152 0.104 0.409 37 L N 3.254 124.486 121.223 0.016 0.000 2.628 37 L HA 0.431 nan 4.340 nan 0.000 0.258 37 L C -2.110 174.760 176.870 -0.000 0.000 1.027 37 L CA 0.175 55.010 54.840 -0.008 0.000 0.910 37 L CB 1.194 43.246 42.059 -0.012 0.000 1.157 37 L HN 0.199 8.442 8.230 0.021 0.000 0.452 38 A N 4.768 127.590 122.820 0.002 0.000 2.587 38 A HA 0.480 nan 4.320 nan 0.000 0.293 38 A C -1.890 175.703 177.584 0.014 0.000 1.087 38 A CA -0.126 51.917 52.037 0.009 0.000 0.692 38 A CB 3.562 22.571 19.000 0.014 0.000 1.291 38 A HN 0.954 9.104 8.150 -0.000 0.000 0.407 39 N N -1.269 117.440 118.700 0.015 0.000 2.780 39 N HA -0.331 nan 4.740 nan 0.000 0.248 39 N C -0.041 175.484 175.510 0.025 0.000 1.102 39 N CA 0.777 53.839 53.050 0.021 0.000 0.697 39 N CB -1.834 36.668 38.487 0.026 0.000 1.028 39 N HN 0.680 9.067 8.380 0.011 0.000 0.554 40 G N -6.050 102.758 108.800 0.014 0.000 2.313 40 G HA2 -0.396 nan 3.960 nan 0.000 0.215 40 G HA3 -0.396 nan 3.960 nan 0.000 0.215 40 G C -0.403 174.494 174.900 -0.005 0.000 1.023 40 G CA -0.101 45.006 45.100 0.011 0.000 0.626 40 G HN 0.184 8.479 8.290 0.009 0.000 0.503 41 V N 2.337 122.244 119.914 -0.012 0.000 2.872 41 V HA -0.073 nan 4.120 nan 0.000 0.307 41 V C -0.397 175.665 176.094 -0.054 0.000 1.072 41 V CA 0.713 62.982 62.300 -0.051 0.000 1.148 41 V CB -0.273 31.507 31.823 -0.071 0.000 0.954 41 V HN -0.247 7.883 8.190 0.004 0.062 0.490 42 E N 3.532 123.689 120.200 -0.071 0.000 2.393 42 E HA 0.321 nan 4.350 nan 0.000 0.273 42 E C -1.760 174.805 176.600 -0.059 0.000 0.918 42 E CA -2.445 53.924 56.400 -0.052 0.000 0.773 42 E CB 4.187 33.865 29.700 -0.035 0.000 1.275 42 E HN -0.290 8.015 8.360 -0.091 0.000 0.451 43 L N 1.055 122.259 121.223 -0.031 0.000 2.283 43 L HA 0.375 nan 4.340 nan 0.000 0.281 43 L C -1.172 175.703 176.870 0.008 0.000 1.033 43 L CA -0.736 54.100 54.840 -0.008 0.000 0.848 43 L CB 0.690 42.759 42.059 0.017 0.000 1.226 43 L HN 0.339 8.557 8.230 -0.021 0.000 0.429 44 R N 5.757 126.264 120.500 0.010 0.000 2.451 44 R HA 0.179 nan 4.340 nan 0.000 0.307 44 R C -1.597 174.721 176.300 0.030 0.000 0.965 44 R CA -1.217 54.891 56.100 0.013 0.000 0.865 44 R CB 1.630 31.929 30.300 -0.002 0.000 1.174 44 R HN 0.776 9.048 8.270 0.004 0.000 0.455 45 D N 4.066 124.485 120.400 0.033 0.000 2.837 45 D HA -0.382 nan 4.640 nan 0.000 0.230 45 D C -0.928 175.412 176.300 0.068 0.000 1.152 45 D CA 1.229 55.252 54.000 0.038 0.000 0.736 45 D CB -1.109 39.708 40.800 0.027 0.000 1.084 45 D HN 0.569 8.954 8.370 0.026 0.000 0.429 46 N N -4.285 114.472 118.700 0.095 0.000 2.776 46 N HA -0.456 nan 4.740 nan 0.000 0.250 46 N C -2.084 173.580 175.510 0.256 0.000 1.112 46 N CA 1.351 54.508 53.050 0.179 0.000 0.733 46 N CB -0.544 38.025 38.487 0.137 0.000 1.097 46 N HN 0.344 8.756 8.380 0.078 0.015 0.558 47 Q N -5.226 114.668 119.800 0.157 0.000 2.423 47 Q HA 0.489 nan 4.340 nan 0.000 0.278 47 Q C -1.478 174.535 176.000 0.021 0.000 1.097 47 Q CA -1.752 54.132 55.803 0.135 0.000 0.809 47 Q CB 4.281 33.068 28.738 0.080 0.000 1.391 47 Q HN -0.696 7.494 8.270 0.101 0.141 0.428 48 L N 1.893 123.073 121.223 -0.072 0.000 2.265 48 L HA 0.481 nan 4.340 nan 0.000 0.288 48 L C -1.242 175.527 176.870 -0.168 0.000 1.058 48 L CA -0.461 54.253 54.840 -0.210 0.000 0.809 48 L CB 0.681 42.452 42.059 -0.480 0.000 1.179 48 L HN 0.000 8.223 8.230 -0.013 0.000 0.429 49 V N 5.115 124.948 119.914 -0.135 0.000 2.407 49 V HA 0.349 nan 4.120 nan 0.000 0.278 49 V C 0.126 176.126 176.094 -0.158 0.000 1.037 49 V CA -1.015 61.212 62.300 -0.122 0.000 0.900 49 V CB 0.176 31.956 31.823 -0.073 0.000 0.983 49 V HN 0.806 8.803 8.190 -0.121 0.120 0.459 50 V N 7.558 127.352 119.914 -0.200 0.000 2.479 50 V HA 0.150 nan 4.120 nan 0.000 0.281 50 V C -0.707 175.317 176.094 -0.117 0.000 1.031 50 V CA -1.221 60.923 62.300 -0.260 0.000 1.038 50 V CB -0.666 30.932 31.823 -0.374 0.000 0.981 50 V HN 0.885 8.963 8.190 -0.187 0.000 0.478 51 P HA 0.053 nan 4.420 nan 0.000 0.240 51 P C -1.524 175.805 177.300 0.048 0.000 1.190 51 P CA 1.540 64.645 63.100 0.008 0.000 0.781 51 P CB 0.592 32.309 31.700 0.029 0.000 0.931 52 I N -5.983 114.646 120.570 0.099 0.000 3.021 52 I HA 0.015 nan 4.170 nan 0.000 0.305 52 I C -2.255 173.983 176.117 0.202 0.000 1.434 52 I CA -2.280 59.097 61.300 0.128 0.000 0.969 52 I CB 3.387 41.468 38.000 0.135 0.000 1.328 52 I HN -0.888 7.343 8.210 0.108 0.043 0.486 53 E N 2.479 122.772 120.200 0.155 0.000 2.383 53 E HA 0.011 nan 4.350 nan 0.000 0.264 53 E C -1.686 175.053 176.600 0.232 0.000 1.050 53 E CA 0.006 56.515 56.400 0.182 0.000 0.896 53 E CB 1.155 30.916 29.700 0.101 0.000 0.982 53 E HN 0.121 8.544 8.360 0.105 0.000 0.424 54 G N 2.852 111.828 108.800 0.293 0.000 2.320 54 G HA2 -0.033 nan 3.960 nan 0.000 0.297 54 G HA3 -0.033 nan 3.960 nan 0.000 0.297 54 G C -2.936 172.010 174.900 0.077 0.000 1.344 54 G CA -0.016 45.132 45.100 0.079 0.000 0.851 54 G HN 0.475 8.962 8.290 0.328 0.000 0.567 55 L N 0.851 121.986 121.223 -0.147 0.000 2.281 55 L HA 0.683 nan 4.340 nan 0.000 0.285 55 L C -1.083 175.652 176.870 -0.225 0.000 1.074 55 L CA -0.601 54.204 54.840 -0.057 0.000 0.817 55 L CB 0.529 42.546 42.059 -0.070 0.000 1.168 55 L HN 0.180 8.283 8.230 -0.212 0.000 0.434 56 F N 3.410 123.406 119.950 0.078 0.000 2.520 56 F HA 0.656 nan 4.527 nan 0.000 0.322 56 F C -1.551 174.322 175.800 0.123 0.000 1.103 56 F CA -1.501 56.552 58.000 0.088 0.000 0.926 56 F CB 3.367 42.417 39.000 0.083 0.000 1.154 56 F HN 0.933 9.350 8.300 0.390 0.117 0.453 57 L N 3.472 124.854 121.223 0.265 0.000 2.265 57 L HA 0.655 nan 4.340 nan 0.000 0.288 57 L C -1.921 175.152 176.870 0.338 0.000 1.058 57 L CA -0.658 54.340 54.840 0.263 0.000 0.809 57 L CB 0.995 43.183 42.059 0.214 0.000 1.179 57 L HN 0.670 9.029 8.230 0.215 0.000 0.429 58 I N 6.504 127.290 120.570 0.361 0.000 2.474 58 I HA 0.727 nan 4.170 nan 0.000 0.294 58 I C -1.916 174.390 176.117 0.316 0.000 1.005 58 I CA -1.163 60.292 61.300 0.258 0.000 1.113 58 I CB 1.593 39.747 38.000 0.256 0.000 1.289 58 I HN 1.010 9.349 8.210 0.391 0.106 0.436 59 Y N 2.594 123.020 120.300 0.209 0.000 2.670 59 Y HA 0.858 nan 4.550 nan 0.000 0.334 59 Y C -2.662 173.320 175.900 0.137 0.000 1.185 59 Y CA -2.517 55.657 58.100 0.124 0.000 1.053 59 Y CB 3.045 41.654 38.460 0.249 0.000 1.298 59 Y HN 0.406 8.526 8.280 -0.267 0.000 0.459 60 S N -1.657 114.112 115.700 0.115 0.000 2.608 60 S HA 0.280 nan 4.470 nan 0.000 0.285 60 S C -3.016 171.514 174.600 -0.118 0.000 1.108 60 S CA 0.462 58.699 58.200 0.061 0.000 0.858 60 S CB 1.777 64.937 63.200 -0.066 0.000 1.077 60 S HN 0.147 8.329 8.310 -0.214 0.000 0.450 61 Q N 4.309 123.877 119.800 -0.387 0.000 2.315 61 Q HA 0.851 nan 4.340 nan 0.000 0.273 61 Q C -2.700 172.973 176.000 -0.545 0.000 1.053 61 Q CA -1.143 54.373 55.803 -0.478 0.000 0.817 61 Q CB 4.786 33.200 28.738 -0.539 0.000 1.326 61 Q HN 0.090 8.064 8.270 -0.493 0.000 0.423 62 V N -0.486 119.086 119.914 -0.569 0.000 2.914 62 V HA 0.498 nan 4.120 nan 0.000 0.314 62 V C -2.764 173.055 176.094 -0.459 0.000 1.084 62 V CA -2.806 59.148 62.300 -0.575 0.000 0.963 62 V CB 2.986 34.282 31.823 -0.877 0.000 1.025 62 V HN 0.571 8.453 8.190 -0.515 0.000 0.432 63 L N 1.753 122.729 121.223 -0.411 0.000 2.349 63 L HA 0.842 nan 4.340 nan 0.000 0.278 63 L C -1.990 174.694 176.870 -0.311 0.000 0.996 63 L CA -1.577 53.135 54.840 -0.213 0.000 0.825 63 L CB 2.797 44.843 42.059 -0.022 0.000 1.243 63 L HN -0.077 7.919 8.230 -0.390 0.000 0.412 64 F N 6.712 126.711 119.950 0.082 0.000 2.422 64 F HA 0.777 nan 4.527 nan 0.000 0.333 64 F C -1.569 174.218 175.800 -0.021 0.000 1.095 64 F CA -1.109 56.945 58.000 0.090 0.000 1.038 64 F CB 3.044 42.180 39.000 0.227 0.000 1.156 64 F HN 0.629 9.012 8.300 0.139 0.000 0.483 65 K N 2.966 123.265 120.400 -0.168 0.000 2.498 65 K HA 0.680 nan 4.320 nan 0.000 0.254 65 K C -1.831 174.036 176.600 -1.221 0.000 0.933 65 K CA -1.189 54.626 56.287 -0.786 0.000 0.806 65 K CB 4.259 36.278 32.500 -0.803 0.000 1.301 65 K HN 0.632 8.835 8.250 -0.078 0.000 0.432 66 G N 1.733 109.297 108.800 -2.059 0.000 2.690 66 G HA2 0.185 nan 3.960 nan 0.000 0.291 66 G HA3 0.185 nan 3.960 nan 0.000 0.291 66 G C -2.504 171.643 174.900 -1.255 0.000 1.403 66 G CA 0.085 44.112 45.100 -1.788 0.000 0.864 66 G HN 0.275 7.303 8.290 -2.104 0.000 0.480 67 Q N 0.552 120.002 119.800 -0.582 0.000 2.509 67 Q HA 0.184 nan 4.340 nan 0.000 0.230 67 Q C 0.666 176.589 176.000 -0.128 0.000 1.089 67 Q CA -1.394 54.222 55.803 -0.312 0.000 0.901 67 Q CB -0.242 28.395 28.738 -0.169 0.000 1.208 67 Q HN 0.325 8.369 8.270 -0.377 0.000 0.529 68 G N 3.872 112.637 108.800 -0.058 0.000 2.601 68 G HA2 -0.366 nan 3.960 nan 0.000 0.261 68 G HA3 -0.366 nan 3.960 nan 0.000 0.261 68 G C -1.766 173.302 174.900 0.279 0.000 1.289 68 G CA 0.318 45.503 45.100 0.143 0.000 0.920 68 G HN 0.176 8.299 8.290 -0.168 0.066 0.571 69 C N -4.147 115.266 119.300 0.187 0.000 3.104 69 C HA 0.280 nan 4.460 nan 0.000 0.206 69 C C -2.474 172.587 174.990 0.117 0.000 1.429 69 C CA -2.487 56.640 59.018 0.181 0.000 1.105 69 C CB -0.562 27.246 27.740 0.114 0.000 1.904 69 C HN 0.098 8.404 8.230 0.127 0.000 0.626 70 P HA -0.210 nan 4.420 nan 0.000 0.191 70 P C -0.927 176.419 177.300 0.076 0.000 0.942 70 P CA 1.386 64.530 63.100 0.073 0.000 1.312 70 P CB -0.899 30.837 31.700 0.060 0.000 1.452 71 S N -1.441 114.308 115.700 0.082 0.000 3.663 71 S HA -0.251 nan 4.470 nan 0.000 0.779 71 S C -0.921 173.751 174.600 0.119 0.000 1.254 71 S CA 0.542 58.795 58.200 0.089 0.000 1.164 71 S CB 0.164 63.397 63.200 0.056 0.000 0.532 71 S HN -0.502 7.855 8.310 0.078 0.000 0.505 72 T N 0.053 114.681 114.554 0.124 0.000 0.541 72 T HA -0.315 nan 4.350 nan 0.000 0.774 72 T C -1.624 173.243 174.700 0.280 0.000 0.992 72 T CA 0.919 63.092 62.100 0.121 0.000 4.077 72 T CB 0.011 68.922 68.868 0.072 0.000 2.303 72 T HN 0.056 8.351 8.240 0.092 0.000 0.398 73 H N 1.452 120.508 119.070 -0.022 0.000 2.476 73 H HA 0.242 nan 4.556 nan 0.000 0.328 73 H C -0.733 174.561 175.328 -0.056 0.000 1.073 73 H CA -0.756 55.258 56.048 -0.056 0.000 1.229 73 H CB 1.518 31.237 29.762 -0.073 0.000 1.432 73 H HN 0.123 8.460 8.280 0.096 0.000 0.477 74 V N 4.216 124.145 119.914 0.024 0.000 2.785 74 V HA 0.084 nan 4.120 nan 0.000 0.300 74 V C -1.090 174.950 176.094 -0.089 0.000 1.062 74 V CA -0.792 61.508 62.300 -0.001 0.000 1.029 74 V CB 0.960 32.818 31.823 0.057 0.000 1.024 74 V HN 0.441 8.600 8.190 -0.052 0.000 0.477 75 L N 1.060 122.239 121.223 -0.073 0.000 2.362 75 L HA 0.620 nan 4.340 nan 0.000 0.275 75 L C -0.956 175.820 176.870 -0.157 0.000 0.998 75 L CA -1.213 53.562 54.840 -0.108 0.000 0.820 75 L CB 2.183 44.206 42.059 -0.060 0.000 1.270 75 L HN -0.060 8.152 8.230 -0.030 0.000 0.415 76 L N 3.820 124.904 121.223 -0.231 0.000 2.325 76 L HA 0.464 nan 4.340 nan 0.000 0.281 76 L C -1.417 175.361 176.870 -0.154 0.000 1.004 76 L CA -1.642 52.968 54.840 -0.383 0.000 0.823 76 L CB 1.286 42.939 42.059 -0.677 0.000 1.236 76 L HN 1.172 9.170 8.230 -0.201 0.112 0.415 77 T N 1.670 116.193 114.554 -0.052 0.000 2.887 77 T HA 0.708 nan 4.350 nan 0.000 0.288 77 T C -1.862 172.993 174.700 0.258 0.000 1.021 77 T CA -2.151 59.999 62.100 0.084 0.000 1.000 77 T CB 2.555 71.448 68.868 0.042 0.000 1.034 77 T HN 0.479 8.966 8.240 -0.093 -0.303 0.467 78 H N 3.286 122.429 119.070 0.122 0.000 3.096 78 H HA 0.495 nan 4.556 nan 0.000 0.335 78 H C -2.267 173.081 175.328 0.033 0.000 0.990 78 H CA -1.044 55.072 56.048 0.113 0.000 1.393 78 H CB 2.972 32.825 29.762 0.151 0.000 1.742 78 H HN 0.602 9.002 8.280 0.201 0.000 0.501 79 T N 2.803 117.200 114.554 -0.262 0.000 2.906 79 T HA 0.780 nan 4.350 nan 0.000 0.295 79 T C -2.320 172.161 174.700 -0.365 0.000 1.061 79 T CA -2.092 59.838 62.100 -0.282 0.000 1.000 79 T CB 2.952 71.745 68.868 -0.125 0.000 1.103 79 T HN 0.517 8.680 8.240 -0.128 0.000 0.486 80 I N 2.227 122.609 120.570 -0.314 0.000 2.418 80 I HA 0.648 nan 4.170 nan 0.000 0.287 80 I C -1.649 174.342 176.117 -0.211 0.000 1.008 80 I CA -1.296 59.833 61.300 -0.285 0.000 1.104 80 I CB 2.121 39.968 38.000 -0.255 0.000 1.264 80 I HN 0.852 8.800 8.210 -0.263 0.104 0.438 81 S N 7.532 123.137 115.700 -0.158 0.000 2.621 81 S HA 0.857 nan 4.470 nan 0.000 0.302 81 S C -1.827 172.699 174.600 -0.125 0.000 1.093 81 S CA -1.853 56.265 58.200 -0.136 0.000 1.017 81 S CB 2.780 65.926 63.200 -0.089 0.000 1.077 81 S HN 0.978 9.096 8.310 -0.139 0.109 0.517 82 R N 1.155 121.576 120.500 -0.133 0.000 2.437 82 R HA 0.753 nan 4.340 nan 0.000 0.310 82 R C -2.282 173.972 176.300 -0.076 0.000 0.955 82 R CA -1.198 54.831 56.100 -0.118 0.000 0.851 82 R CB 3.192 33.400 30.300 -0.153 0.000 1.161 82 R HN 0.609 8.799 8.270 -0.134 0.000 0.446 83 I N 5.881 126.415 120.570 -0.060 0.000 2.411 83 I HA 0.541 nan 4.170 nan 0.000 0.284 83 I C -2.662 173.431 176.117 -0.041 0.000 1.012 83 I CA -2.139 59.135 61.300 -0.042 0.000 1.119 83 I CB 3.056 41.038 38.000 -0.031 0.000 1.261 83 I HN 0.772 8.943 8.210 -0.065 0.000 0.448 84 A N 7.251 130.051 122.820 -0.034 0.000 2.257 84 A HA 0.551 nan 4.320 nan 0.000 0.290 84 A C 0.584 178.155 177.584 -0.021 0.000 1.201 84 A CA -1.293 50.728 52.037 -0.027 0.000 0.863 84 A CB 1.018 20.007 19.000 -0.019 0.000 1.256 84 A HN 0.155 8.287 8.150 -0.030 0.000 0.506 85 V N -2.646 117.259 119.914 -0.015 0.000 0.647 85 V HA -0.453 nan 4.120 nan 0.000 0.092 85 V C 0.517 176.603 176.094 -0.013 0.000 1.352 85 V CA 2.524 64.818 62.300 -0.011 0.000 3.237 85 V CB -0.335 31.483 31.823 -0.007 0.000 0.480 85 V HN 0.482 8.663 8.190 -0.014 0.000 0.479 86 S N -0.346 115.346 115.700 -0.013 0.000 2.243 86 S HA -0.012 nan 4.470 nan 0.000 0.296 86 S C -1.541 173.053 174.600 -0.011 0.000 0.803 86 S CA 0.019 58.211 58.200 -0.013 0.000 0.898 86 S CB 0.459 63.653 63.200 -0.010 0.000 1.230 86 S HN -0.101 8.184 8.310 -0.012 0.017 0.420 87 Y N -0.492 119.801 120.300 -0.012 0.000 3.477 87 Y HA -0.493 nan 4.550 nan 0.000 0.216 87 Y C -1.976 173.918 175.900 -0.010 0.000 1.296 87 Y CA 0.342 58.437 58.100 -0.010 0.000 1.535 87 Y CB -3.193 35.263 38.460 -0.007 0.000 1.482 87 Y HN 0.471 8.742 8.280 -0.015 0.000 0.597 88 Q N -0.750 119.043 119.800 -0.012 0.000 2.199 88 Q HA 0.181 nan 4.340 nan 0.000 0.205 88 Q C -0.748 175.244 176.000 -0.013 0.000 1.001 88 Q CA -0.650 55.146 55.803 -0.011 0.000 1.019 88 Q CB 1.558 30.289 28.738 -0.011 0.000 1.132 88 Q HN -0.150 8.111 8.270 -0.015 0.000 0.530 89 T N 0.673 115.220 114.554 -0.013 0.000 2.788 89 T HA -0.117 nan 4.350 nan 0.000 0.333 89 T C -0.875 173.813 174.700 -0.020 0.000 1.090 89 T CA 1.115 63.207 62.100 -0.014 0.000 1.094 89 T CB 0.288 69.150 68.868 -0.011 0.000 0.999 89 T HN -0.116 8.118 8.240 -0.010 0.000 0.549 90 K N 1.303 121.690 120.400 -0.022 0.000 2.164 90 K HA 0.498 nan 4.320 nan 0.000 0.258 90 K C -1.680 174.899 176.600 -0.035 0.000 0.951 90 K CA -1.465 54.803 56.287 -0.031 0.000 0.844 90 K CB 1.915 34.398 32.500 -0.028 0.000 1.099 90 K HN -0.049 8.190 8.250 -0.018 0.000 0.435 91 V N 5.245 125.129 119.914 -0.050 0.000 2.686 91 V HA 0.323 nan 4.120 nan 0.000 0.306 91 V C -2.145 173.899 176.094 -0.084 0.000 1.065 91 V CA -1.628 60.640 62.300 -0.053 0.000 0.894 91 V CB 3.955 35.750 31.823 -0.046 0.000 1.004 91 V HN 0.269 8.423 8.190 -0.059 0.000 0.424 92 N N 7.200 125.855 118.700 -0.075 0.000 2.458 92 N HA 0.357 nan 4.740 nan 0.000 0.270 92 N C -0.376 175.057 175.510 -0.128 0.000 1.102 92 N CA 0.592 53.583 53.050 -0.099 0.000 0.967 92 N CB -0.145 38.303 38.487 -0.066 0.000 1.078 92 N HN 0.432 8.781 8.380 -0.052 0.000 0.471 93 L N 4.119 125.204 121.223 -0.230 0.000 2.221 93 L HA 0.095 nan 4.340 nan 0.000 0.202 93 L C 0.016 176.806 176.870 -0.135 0.000 1.074 93 L CA 1.840 56.451 54.840 -0.382 0.000 0.795 93 L CB 0.955 42.438 42.059 -0.959 0.000 0.960 93 L HN 0.981 8.963 8.230 -0.237 0.105 0.458 94 L N -4.085 117.063 121.223 -0.125 0.000 2.408 94 L HA 0.453 nan 4.340 nan 0.000 0.268 94 L C -1.973 174.845 176.870 -0.087 0.000 0.986 94 L CA -0.755 54.068 54.840 -0.029 0.000 0.820 94 L CB 3.649 45.706 42.059 -0.004 0.000 1.303 94 L HN -0.540 7.574 8.230 -0.193 0.000 0.411 95 S N 2.337 118.015 115.700 -0.037 0.000 2.603 95 S HA 0.692 nan 4.470 nan 0.000 0.274 95 S C -1.956 172.651 174.600 0.012 0.000 1.168 95 S CA -0.466 57.711 58.200 -0.039 0.000 0.963 95 S CB 1.211 64.395 63.200 -0.026 0.000 1.078 95 S HN 0.056 8.371 8.310 0.010 0.000 0.477 96 A N 6.224 129.066 122.820 0.036 0.000 2.475 96 A HA 0.552 nan 4.320 nan 0.000 0.301 96 A C -2.605 175.030 177.584 0.086 0.000 1.059 96 A CA -1.005 51.079 52.037 0.078 0.000 0.710 96 A CB 3.241 22.315 19.000 0.123 0.000 1.288 96 A HN 0.857 9.021 8.150 0.023 0.000 0.408 97 I N -0.195 120.411 120.570 0.060 0.000 2.646 97 I HA 0.704 nan 4.170 nan 0.000 0.299 97 I C -1.284 174.843 176.117 0.017 0.000 1.036 97 I CA -1.159 60.160 61.300 0.031 0.000 1.074 97 I CB 3.540 41.546 38.000 0.010 0.000 1.258 97 I HN 0.109 8.352 8.210 0.055 0.000 0.430 98 K N 4.316 124.700 120.400 -0.027 0.000 2.551 98 K HA 0.319 nan 4.320 nan 0.000 0.269 98 K C -2.059 174.457 176.600 -0.141 0.000 0.949 98 K CA -1.000 55.252 56.287 -0.059 0.000 0.849 98 K CB 3.871 36.356 32.500 -0.025 0.000 1.411 98 K HN 0.844 8.967 8.250 -0.053 0.096 0.432 99 S N 4.546 120.148 115.700 -0.164 0.000 2.653 99 S HA 0.382 nan 4.470 nan 0.000 0.272 99 S C -1.581 172.801 174.600 -0.363 0.000 1.221 99 S CA -2.308 55.753 58.200 -0.232 0.000 1.149 99 S CB 0.353 63.468 63.200 -0.141 0.000 1.029 99 S HN 0.163 8.395 8.310 -0.131 0.000 0.481 100 P HA -0.028 nan 4.420 nan 0.000 0.228 100 P C -1.384 175.395 177.300 -0.868 0.000 1.151 100 P CA 0.877 63.389 63.100 -0.980 0.000 0.770 100 P CB 0.356 30.800 31.700 -2.093 0.000 0.786 101 C N -0.855 118.068 119.300 -0.628 0.000 2.535 101 C HA 0.266 nan 4.460 nan 0.000 0.319 101 C C -1.230 173.364 174.990 -0.659 0.000 1.171 101 C CA -0.477 58.199 59.018 -0.569 0.000 1.394 101 C CB 2.520 29.948 27.740 -0.521 0.000 1.990 101 C HN -0.040 7.815 8.230 -0.523 0.060 0.466 102 Q N 0.925 120.381 119.800 -0.573 0.000 2.185 102 Q HA 0.049 nan 4.340 nan 0.000 0.234 102 Q C -0.892 174.918 176.000 -0.317 0.000 0.819 102 Q CA 0.297 55.844 55.803 -0.426 0.000 0.961 102 Q CB 1.418 30.066 28.738 -0.150 0.000 1.140 102 Q HN 0.440 8.457 8.270 -0.422 0.000 0.492 103 R N -2.212 118.074 120.500 -0.356 0.000 3.084 103 R HA 0.389 nan 4.340 nan 0.000 0.234 103 R C -1.965 174.306 176.300 -0.049 0.000 1.433 103 R CA -0.520 55.521 56.100 -0.099 0.000 1.053 103 R CB 1.826 32.091 30.300 -0.058 0.000 1.449 103 R HN -0.490 7.517 8.270 -0.438 0.000 0.505 104 E N -1.277 118.946 120.200 0.038 0.000 2.670 104 E HA 0.305 nan 4.350 nan 0.000 0.349 104 E C -1.887 174.740 176.600 0.045 0.000 0.918 104 E CA -0.306 56.130 56.400 0.060 0.000 0.774 104 E CB 1.610 31.386 29.700 0.127 0.000 1.409 104 E HN 0.230 8.612 8.360 0.036 0.000 0.397 105 T N 5.149 119.723 114.554 0.034 0.000 2.770 105 T HA 0.333 nan 4.350 nan 0.000 0.297 105 T C -1.520 173.195 174.700 0.025 0.000 0.997 105 T CA -1.905 60.211 62.100 0.027 0.000 0.949 105 T CB 0.404 69.284 68.868 0.021 0.000 0.941 105 T HN -0.001 8.259 8.240 0.034 0.000 0.457 106 P HA 0.100 nan 4.420 nan 0.000 0.252 106 P C -0.914 176.395 177.300 0.016 0.000 1.727 106 P CA 0.116 63.227 63.100 0.019 0.000 1.134 106 P CB -0.892 30.819 31.700 0.017 0.000 1.876 107 E N 2.726 122.935 120.200 0.016 0.000 8.643 107 E HA -0.279 nan 4.350 nan 0.000 0.478 107 E C -0.513 176.095 176.600 0.013 0.000 1.175 107 E CA -0.371 56.037 56.400 0.013 0.000 2.097 107 E CB -0.604 29.102 29.700 0.011 0.000 1.001 107 E HN -0.123 8.226 8.360 0.018 0.022 0.262 108 G N 0.538 109.345 108.800 0.012 0.000 5.064 108 G HA2 -0.302 nan 3.960 nan 0.000 0.277 108 G HA3 -0.302 nan 3.960 nan 0.000 0.277 108 G C -0.983 173.925 174.900 0.013 0.000 1.580 108 G CA -0.059 45.048 45.100 0.011 0.000 1.109 108 G HN 0.249 8.545 8.290 0.011 0.000 0.695 109 A N 4.490 127.319 122.820 0.015 0.000 2.407 109 A HA 0.052 nan 4.320 nan 0.000 0.248 109 A C -0.846 176.749 177.584 0.018 0.000 1.082 109 A CA 0.354 52.401 52.037 0.017 0.000 0.785 109 A CB 0.623 19.634 19.000 0.019 0.000 1.020 109 A HN 0.047 8.206 8.150 0.015 0.000 0.489 110 E N -1.241 118.970 120.200 0.018 0.000 2.210 110 E HA 0.082 nan 4.350 nan 0.000 0.266 110 E C -0.671 175.940 176.600 0.019 0.000 0.883 110 E CA -0.912 55.498 56.400 0.017 0.000 0.761 110 E CB 1.798 31.505 29.700 0.012 0.000 1.156 110 E HN -0.086 8.285 8.360 0.019 0.000 0.412 111 A N 3.801 126.633 122.820 0.020 0.000 2.621 111 A HA -0.189 nan 4.320 nan 0.000 0.316 111 A C -0.133 177.456 177.584 0.008 0.000 1.789 111 A CA 0.965 53.014 52.037 0.020 0.000 1.345 111 A CB -0.607 18.398 19.000 0.008 0.000 0.723 111 A HN 0.219 8.381 8.150 0.021 0.000 0.378 112 K N 2.069 122.487 120.400 0.030 0.000 2.350 112 K HA 0.200 nan 4.320 nan 0.000 0.279 112 K C -1.957 174.650 176.600 0.011 0.000 1.027 112 K CA -3.763 52.544 56.287 0.032 0.000 0.969 112 K CB 0.043 32.579 32.500 0.059 0.000 0.954 112 K HN -0.196 8.082 8.250 0.046 0.000 0.474 113 P HA 0.256 nan 4.420 nan 0.000 0.279 113 P C -1.561 175.669 177.300 -0.117 0.000 1.239 113 P CA -0.573 62.398 63.100 -0.214 0.000 0.789 113 P CB 0.630 32.224 31.700 -0.177 0.000 0.933 114 W N -0.009 121.164 121.300 -0.212 0.000 2.820 114 W HA 0.347 nan 4.660 nan 0.000 0.350 114 W C -2.714 173.606 176.519 -0.333 0.000 1.116 114 W CA -1.976 55.286 57.345 -0.138 0.000 1.146 114 W CB 1.578 30.965 29.460 -0.121 0.000 1.433 114 W HN 0.730 8.066 8.180 -1.217 0.114 0.561 115 Y N -2.285 118.232 120.300 0.360 0.000 2.421 115 Y HA 0.266 nan 4.550 nan 0.000 0.339 115 Y C -0.765 175.310 175.900 0.291 0.000 0.996 115 Y CA -1.268 56.988 58.100 0.260 0.000 1.046 115 Y CB 3.123 41.651 38.460 0.114 0.000 1.226 115 Y HN -0.266 8.361 8.280 0.578 0.000 0.445 116 E N 2.015 122.483 120.200 0.446 0.000 2.373 116 E HA 0.498 nan 4.350 nan 0.000 0.251 116 E C -2.522 174.261 176.600 0.305 0.000 0.923 116 E CA -3.158 53.440 56.400 0.329 0.000 0.798 116 E CB 2.519 32.382 29.700 0.272 0.000 1.303 116 E HN 0.611 9.143 8.360 0.454 0.101 0.412 117 P HA 0.732 nan 4.420 nan 0.000 0.290 117 P C -1.823 175.575 177.300 0.163 0.000 1.275 117 P CA -0.872 62.317 63.100 0.149 0.000 0.841 117 P CB 1.490 33.271 31.700 0.134 0.000 1.042 118 I N 0.825 121.468 120.570 0.122 0.000 2.512 118 I HA 0.183 nan 4.170 nan 0.000 0.287 118 I C -2.165 174.066 176.117 0.191 0.000 1.069 118 I CA -0.609 60.800 61.300 0.181 0.000 1.056 118 I CB 4.427 42.570 38.000 0.238 0.000 1.229 118 I HN 0.142 8.362 8.210 0.017 0.000 0.429 119 Y N 8.257 128.652 120.300 0.158 0.000 2.377 119 Y HA 0.766 nan 4.550 nan 0.000 0.339 119 Y C -1.966 174.070 175.900 0.227 0.000 1.011 119 Y CA -1.265 56.948 58.100 0.189 0.000 1.093 119 Y CB 2.020 40.580 38.460 0.167 0.000 1.201 119 Y HN -0.031 8.450 8.280 0.335 0.000 0.455 120 L N 7.298 128.292 121.223 -0.382 0.000 2.410 120 L HA 0.375 nan 4.340 nan 0.000 0.270 120 L C -2.095 174.665 176.870 -0.183 0.000 0.983 120 L CA -1.003 53.751 54.840 -0.142 0.000 0.822 120 L CB 4.153 46.124 42.059 -0.148 0.000 1.285 120 L HN 0.547 8.216 8.230 -0.934 0.000 0.409 121 G N 0.325 109.203 108.800 0.129 0.000 2.733 121 G HA2 0.424 nan 3.960 nan 0.000 0.297 121 G HA3 0.424 nan 3.960 nan 0.000 0.297 121 G C -2.092 172.975 174.900 0.278 0.000 1.452 121 G CA 0.325 45.588 45.100 0.271 0.000 0.940 121 G HN -0.311 8.089 8.290 0.184 0.000 0.547 122 G N -1.747 107.233 108.800 0.300 0.000 2.495 122 G HA2 0.062 nan 3.960 nan 0.000 0.294 122 G HA3 0.062 nan 3.960 nan 0.000 0.294 122 G C -3.275 171.610 174.900 -0.026 0.000 1.397 122 G CA 0.444 45.601 45.100 0.096 0.000 0.790 122 G HN 0.034 8.543 8.290 0.365 0.000 0.486 123 V N 0.147 119.829 119.914 -0.387 0.000 2.459 123 V HA 0.723 nan 4.120 nan 0.000 0.295 123 V C -0.972 174.730 176.094 -0.654 0.000 1.029 123 V CA -0.725 61.411 62.300 -0.274 0.000 0.874 123 V CB 1.109 32.849 31.823 -0.139 0.000 0.985 123 V HN 0.162 8.064 8.190 -0.481 0.000 0.438 124 F N 5.619 125.643 119.950 0.124 0.000 2.578 124 F HA 0.340 nan 4.527 nan 0.000 0.311 124 F C -1.519 174.372 175.800 0.153 0.000 1.094 124 F CA -1.297 56.771 58.000 0.113 0.000 0.923 124 F CB 4.870 43.925 39.000 0.093 0.000 1.230 124 F HN 0.968 9.319 8.300 0.264 0.106 0.450 125 Q N 3.710 123.679 119.800 0.281 0.000 2.337 125 Q HA 0.353 nan 4.340 nan 0.000 0.255 125 Q C -1.398 174.745 176.000 0.237 0.000 0.997 125 Q CA 0.074 56.012 55.803 0.224 0.000 0.925 125 Q CB 0.042 28.862 28.738 0.137 0.000 1.212 125 Q HN 0.257 8.680 8.270 0.256 0.000 0.436 126 L N 6.972 128.363 121.223 0.279 0.000 2.271 126 L HA 0.652 nan 4.340 nan 0.000 0.265 126 L C -1.386 175.558 176.870 0.124 0.000 1.013 126 L CA -1.465 53.458 54.840 0.139 0.000 0.820 126 L CB 4.444 46.493 42.059 -0.016 0.000 1.352 126 L HN 0.839 9.323 8.230 0.423 0.000 0.443 127 E N -1.533 118.688 120.200 0.036 0.000 2.359 127 E HA 0.290 nan 4.350 nan 0.000 0.266 127 E C -1.901 174.696 176.600 -0.005 0.000 0.920 127 E CA -2.364 54.059 56.400 0.038 0.000 0.788 127 E CB 3.264 32.980 29.700 0.027 0.000 1.279 127 E HN 0.018 8.664 8.360 -0.015 -0.295 0.438 128 K N 1.290 121.700 120.400 0.015 0.000 2.451 128 K HA -0.413 nan 4.320 nan 0.000 0.280 128 K C 0.632 177.218 176.600 -0.023 0.000 1.020 128 K CA 1.604 57.890 56.287 -0.002 0.000 1.008 128 K CB -0.492 32.018 32.500 0.017 0.000 0.917 128 K HN 0.311 8.582 8.250 0.034 0.000 0.478 129 G N 6.602 115.376 108.800 -0.043 0.000 2.176 129 G HA2 -0.400 nan 3.960 nan 0.000 0.253 129 G HA3 -0.400 nan 3.960 nan 0.000 0.253 129 G C -0.543 174.324 174.900 -0.056 0.000 0.979 129 G CA -0.054 45.021 45.100 -0.042 0.000 0.641 129 G HN 0.992 9.139 8.290 -0.053 0.110 0.530 130 D N 2.304 122.658 120.400 -0.077 0.000 2.424 130 D HA 0.093 nan 4.640 nan 0.000 0.244 130 D C -0.879 175.358 176.300 -0.106 0.000 1.134 130 D CA 1.124 55.072 54.000 -0.088 0.000 0.881 130 D CB 0.488 41.223 40.800 -0.108 0.000 1.191 130 D HN -0.538 7.699 8.370 -0.081 0.085 0.445 131 R N 1.043 121.494 120.500 -0.081 0.000 2.514 131 R HA 0.850 nan 4.340 nan 0.000 0.301 131 R C -1.088 175.175 176.300 -0.063 0.000 0.962 131 R CA -1.277 54.782 56.100 -0.069 0.000 0.882 131 R CB 2.392 32.670 30.300 -0.036 0.000 1.143 131 R HN 0.585 8.814 8.270 -0.067 0.000 0.452 132 L N 2.429 123.625 121.223 -0.046 0.000 2.365 132 L HA 0.695 nan 4.340 nan 0.000 0.273 132 L C -1.804 175.156 176.870 0.150 0.000 1.000 132 L CA -1.054 53.794 54.840 0.013 0.000 0.819 132 L CB 2.860 44.914 42.059 -0.009 0.000 1.284 132 L HN 0.099 8.294 8.230 -0.059 0.000 0.418 133 S N 1.794 117.553 115.700 0.098 0.000 2.502 133 S HA 0.358 nan 4.470 nan 0.000 0.304 133 S C -2.270 172.239 174.600 -0.151 0.000 1.097 133 S CA -1.924 56.322 58.200 0.075 0.000 1.045 133 S CB 2.691 65.914 63.200 0.038 0.000 1.019 133 S HN 0.479 8.799 8.310 0.018 0.000 0.481 134 A N 6.332 128.917 122.820 -0.390 0.000 2.316 134 A HA 0.560 nan 4.320 nan 0.000 0.324 134 A C -1.445 176.115 177.584 -0.040 0.000 1.375 134 A CA -1.403 50.281 52.037 -0.588 0.000 0.882 134 A CB 0.817 18.942 19.000 -1.458 0.000 1.152 134 A HN 0.528 8.590 8.150 -0.147 0.000 0.512 135 E N 4.456 124.640 120.200 -0.027 0.000 2.232 135 E HA 0.517 nan 4.350 nan 0.000 0.264 135 E C -1.468 175.241 176.600 0.181 0.000 0.973 135 E CA -1.633 54.810 56.400 0.072 0.000 0.849 135 E CB 3.327 33.042 29.700 0.024 0.000 1.198 135 E HN 0.747 8.927 8.360 -0.128 0.104 0.407 136 I N -4.646 116.025 120.570 0.168 0.000 2.994 136 I HA 0.507 nan 4.170 nan 0.000 0.306 136 I C -1.108 175.109 176.117 0.166 0.000 1.195 136 I CA -1.900 59.556 61.300 0.260 0.000 1.001 136 I CB 3.953 42.165 38.000 0.353 0.000 1.244 136 I HN -0.110 8.165 8.210 0.108 0.000 0.437 137 N N 2.222 121.012 118.700 0.151 0.000 2.356 137 N HA -0.088 nan 4.740 nan 0.000 0.178 137 N C 0.075 175.622 175.510 0.061 0.000 1.075 137 N CA 0.729 53.820 53.050 0.069 0.000 0.889 137 N CB 0.911 39.412 38.487 0.022 0.000 0.999 137 N HN 0.312 8.802 8.380 0.183 0.000 0.464 138 R N 0.183 120.761 120.500 0.128 0.000 2.564 138 R HA 0.505 nan 4.340 nan 0.000 0.282 138 R C -1.367 175.062 176.300 0.214 0.000 1.573 138 R CA -3.369 52.799 56.100 0.114 0.000 1.588 138 R CB -0.457 29.919 30.300 0.126 0.000 1.154 138 R HN 0.067 8.466 8.270 0.215 0.000 0.606 139 P HA -0.098 nan 4.420 nan 0.000 0.222 139 P C 0.342 177.666 177.300 0.040 0.000 1.147 139 P CA 1.972 65.125 63.100 0.089 0.000 0.790 139 P CB -0.147 31.574 31.700 0.034 0.000 0.780 140 D N -1.883 118.492 120.400 -0.041 0.000 2.264 140 D HA -0.260 nan 4.640 nan 0.000 0.208 140 D C 0.362 176.635 176.300 -0.046 0.000 0.966 140 D CA 2.208 56.140 54.000 -0.114 0.000 0.864 140 D CB -1.177 39.478 40.800 -0.241 0.000 0.933 140 D HN 0.438 8.729 8.370 -0.063 0.041 0.499 141 Y N -2.234 118.105 120.300 0.064 0.000 2.466 141 Y HA 0.009 nan 4.550 nan 0.000 0.272 141 Y C -1.067 174.907 175.900 0.123 0.000 1.169 141 Y CA -1.142 57.016 58.100 0.097 0.000 1.285 141 Y CB 0.815 39.431 38.460 0.259 0.000 1.078 141 Y HN -0.537 7.679 8.280 0.149 0.153 0.523 142 L N 0.105 121.425 121.223 0.162 0.000 2.410 142 L HA -0.069 nan 4.340 nan 0.000 0.273 142 L C -0.651 176.058 176.870 -0.269 0.000 1.152 142 L CA 0.435 55.232 54.840 -0.072 0.000 0.855 142 L CB 0.552 42.578 42.059 -0.054 0.000 1.129 142 L HN -0.921 7.205 8.230 0.136 0.185 0.463 143 D N 5.873 126.131 120.400 -0.237 0.000 2.477 143 D HA 0.150 nan 4.640 nan 0.000 0.239 143 D C -0.885 175.339 176.300 -0.127 0.000 1.102 143 D CA -1.567 52.288 54.000 -0.241 0.000 0.901 143 D CB -0.160 40.579 40.800 -0.103 0.000 1.026 143 D HN 0.580 8.821 8.370 -0.215 0.000 0.515 144 F N 1.157 121.088 119.950 -0.031 0.000 2.850 144 F HA 0.339 nan 4.527 nan 0.000 0.306 144 F C -0.780 175.029 175.800 0.015 0.000 1.162 144 F CA -2.557 55.438 58.000 -0.008 0.000 1.327 144 F CB -1.484 37.498 39.000 -0.031 0.000 0.953 144 F HN -0.502 7.188 8.300 -1.017 0.000 0.507 145 A N 0.479 123.334 122.820 0.058 0.000 1.877 145 A HA -0.248 nan 4.320 nan 0.000 0.216 145 A C -0.158 177.492 177.584 0.109 0.000 1.186 145 A CA 2.169 54.243 52.037 0.063 0.000 0.620 145 A CB -0.192 18.810 19.000 0.003 0.000 0.822 145 A HN -0.445 7.843 8.150 -0.035 -0.159 0.443 146 E N -2.579 117.688 120.200 0.111 0.000 2.299 146 E HA 0.362 nan 4.350 nan 0.000 0.260 146 E C -1.856 174.825 176.600 0.136 0.000 0.944 146 E CA -1.571 54.892 56.400 0.105 0.000 0.815 146 E CB 2.109 31.857 29.700 0.080 0.000 1.252 146 E HN 0.074 8.500 8.360 0.109 0.000 0.418 147 S N -0.090 115.684 115.700 0.123 0.000 2.580 147 S HA 0.051 nan 4.470 nan 0.000 0.274 147 S C 1.043 175.745 174.600 0.169 0.000 1.329 147 S CA 1.391 59.679 58.200 0.145 0.000 1.036 147 S CB -0.063 63.207 63.200 0.117 0.000 0.919 147 S HN 0.209 8.580 8.310 0.100 0.000 0.515 148 G N 3.606 112.547 108.800 0.235 0.000 2.176 148 G HA2 -0.325 nan 3.960 nan 0.000 0.253 148 G HA3 -0.325 nan 3.960 nan 0.000 0.253 148 G C -0.246 174.905 174.900 0.418 0.000 0.979 148 G CA 0.336 45.622 45.100 0.310 0.000 0.641 148 G HN 0.595 9.035 8.290 0.250 0.000 0.530 149 Q N -1.306 118.676 119.800 0.302 0.000 2.269 149 Q HA -0.066 nan 4.340 nan 0.000 0.201 149 Q C -0.800 175.275 176.000 0.125 0.000 0.946 149 Q CA 1.088 57.020 55.803 0.215 0.000 0.877 149 Q CB 1.149 29.975 28.738 0.147 0.000 0.963 149 Q HN -0.300 8.064 8.270 0.260 0.062 0.472 150 V N -2.106 117.924 119.914 0.194 0.000 2.524 150 V HA 0.381 nan 4.120 nan 0.000 0.297 150 V C -1.904 174.421 176.094 0.386 0.000 1.035 150 V CA -1.200 61.166 62.300 0.111 0.000 0.867 150 V CB 1.115 32.990 31.823 0.088 0.000 1.004 150 V HN -0.617 7.750 8.190 0.296 0.000 0.426 151 Y N 1.545 122.091 120.300 0.411 0.000 2.670 151 Y HA 0.951 nan 4.550 nan 0.000 0.334 151 Y C -3.092 172.725 175.900 -0.139 0.000 1.185 151 Y CA -2.822 55.394 58.100 0.195 0.000 1.053 151 Y CB 2.903 41.411 38.460 0.079 0.000 1.298 151 Y HN 0.424 8.519 8.280 -0.309 0.000 0.459 152 F N 0.060 119.655 119.950 -0.593 0.000 2.605 152 F HA 0.520 nan 4.527 nan 0.000 0.320 152 F C -2.545 172.809 175.800 -0.745 0.000 1.159 152 F CA -1.594 55.884 58.000 -0.870 0.000 0.999 152 F CB 3.851 41.766 39.000 -1.809 0.000 1.258 152 F HN 0.819 8.814 8.300 -0.355 0.092 0.464 153 G N 4.344 112.625 108.800 -0.864 0.000 2.684 153 G HA2 0.851 nan 3.960 nan 0.000 0.290 153 G HA3 0.851 nan 3.960 nan 0.000 0.290 153 G C -3.351 170.960 174.900 -0.981 0.000 1.425 153 G CA -0.761 43.741 45.100 -0.996 0.000 0.822 153 G HN 0.233 8.090 8.290 -0.721 0.000 0.482 154 I N -5.368 114.938 120.570 -0.440 0.000 3.102 154 I HA 1.124 nan 4.170 nan 0.000 0.310 154 I C -2.814 173.372 176.117 0.116 0.000 1.246 154 I CA -1.884 59.341 61.300 -0.124 0.000 0.979 154 I CB 4.403 42.307 38.000 -0.160 0.000 1.267 154 I HN 0.467 8.505 8.210 -0.287 0.000 0.451 155 I N 0.604 121.324 120.570 0.250 0.000 2.731 155 I HA 0.446 nan 4.170 nan 0.000 0.289 155 I C -2.770 173.400 176.117 0.088 0.000 1.399 155 I CA -1.139 60.276 61.300 0.191 0.000 1.048 155 I CB 4.487 42.582 38.000 0.158 0.000 1.345 155 I HN -0.098 8.300 8.210 0.313 0.000 0.425 156 A N 7.456 130.216 122.820 -0.100 0.000 2.409 156 A HA 0.739 nan 4.320 nan 0.000 0.262 156 A C -1.776 175.634 177.584 -0.291 0.000 1.113 156 A CA -0.429 51.283 52.037 -0.542 0.000 0.790 156 A CB 0.317 19.015 19.000 -0.504 0.000 1.046 156 A HN 0.089 8.244 8.150 0.007 0.000 0.496 157 L N 0.000 121.037 121.223 -0.310 0.000 2.949 157 L HA 0.000 nan 4.340 nan 0.000 0.249 157 L CA 0.000 54.743 54.840 -0.162 0.000 0.813 157 L CB 0.000 42.004 42.059 -0.091 0.000 0.961 157 L HN 0.000 7.958 8.230 -0.454 0.000 0.502