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_F 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 63.201 63.200 0.001 0.000 0.593 10 D N 0.181 120.581 120.400 -0.000 0.000 2.462 10 D HA 0.132 nan 4.640 nan 0.000 0.221 10 D C -0.796 175.506 176.300 0.003 0.000 1.173 10 D CA -0.281 53.721 54.000 0.002 0.000 0.831 10 D CB 0.394 41.193 40.800 -0.001 0.000 1.001 10 D HN -0.018 8.350 8.370 -0.004 0.000 0.499 11 K N 0.162 120.564 120.400 0.003 0.000 2.249 11 K HA 0.152 nan 4.320 nan 0.000 0.280 11 K C -2.753 173.868 176.600 0.035 0.000 1.033 11 K CA -2.355 53.932 56.287 0.001 0.000 0.946 11 K CB 0.736 33.230 32.500 -0.010 0.000 1.005 11 K HN -0.341 7.835 8.250 0.003 0.075 0.469 12 P HA -0.125 nan 4.420 nan 0.000 0.266 12 P C -2.365 175.026 177.300 0.151 0.000 1.215 12 P CA 0.222 63.404 63.100 0.136 0.000 0.763 12 P CB 0.138 32.005 31.700 0.278 0.000 0.806 13 V N 5.006 124.973 119.914 0.088 0.000 3.049 13 V HA 0.953 nan 4.120 nan 0.000 0.309 13 V C -2.754 173.353 176.094 0.020 0.000 1.148 13 V CA -2.356 59.988 62.300 0.073 0.000 0.990 13 V CB 4.686 36.547 31.823 0.063 0.000 1.039 13 V HN -0.152 8.075 8.190 0.062 0.000 0.430 14 A N 5.236 128.054 122.820 -0.003 0.000 2.540 14 A HA 0.532 nan 4.320 nan 0.000 0.297 14 A C -3.225 174.349 177.584 -0.016 0.000 1.056 14 A CA -0.052 51.946 52.037 -0.066 0.000 0.700 14 A CB 3.050 21.926 19.000 -0.207 0.000 1.280 14 A HN 0.326 8.492 8.150 0.028 0.000 0.398 15 H N 3.023 122.039 119.070 -0.091 0.000 3.198 15 H HA 0.390 nan 4.556 nan 0.000 0.317 15 H C -1.588 173.736 175.328 -0.006 0.000 1.178 15 H CA -0.086 55.944 56.048 -0.031 0.000 1.609 15 H CB 1.374 31.183 29.762 0.078 0.000 1.819 15 H HN -0.201 8.022 8.280 0.032 0.076 0.533 16 V N 3.298 123.024 119.914 -0.312 0.000 2.732 16 V HA 0.842 nan 4.120 nan 0.000 0.310 16 V C -2.671 173.413 176.094 -0.017 0.000 1.053 16 V CA -3.032 59.196 62.300 -0.120 0.000 0.957 16 V CB 2.894 34.672 31.823 -0.076 0.000 1.018 16 V HN 0.566 8.500 8.190 -0.428 0.000 0.452 17 V N -4.205 115.834 119.914 0.208 0.000 3.126 17 V HA 0.888 nan 4.120 nan 0.000 0.314 17 V C -1.501 174.804 176.094 0.353 0.000 1.138 17 V CA -3.550 58.956 62.300 0.343 0.000 1.034 17 V CB 3.966 35.909 31.823 0.200 0.000 1.075 17 V HN 0.335 8.629 8.190 0.173 0.000 0.442 18 A N 0.633 123.569 122.820 0.194 0.000 2.450 18 A HA -0.003 nan 4.320 nan 0.000 0.255 18 A C -0.506 176.894 177.584 -0.307 0.000 1.096 18 A CA 0.134 52.064 52.037 -0.179 0.000 0.778 18 A CB 0.018 18.911 19.000 -0.178 0.000 1.031 18 A HN -0.174 8.138 8.150 0.270 0.000 0.494 19 N N 5.193 123.646 118.700 -0.412 0.000 2.399 19 N HA 0.127 nan 4.740 nan 0.000 0.259 19 N C 0.443 175.525 175.510 -0.712 0.000 1.160 19 N CA -2.815 50.005 53.050 -0.384 0.000 0.946 19 N CB 0.758 39.088 38.487 -0.263 0.000 1.156 19 N HN 0.186 8.217 8.380 -0.416 0.099 0.489 20 P HA -0.199 nan 4.420 nan 0.000 0.221 20 P C 0.204 177.391 177.300 -0.189 0.000 1.145 20 P CA 1.761 64.600 63.100 -0.436 0.000 0.795 20 P CB 0.164 31.849 31.700 -0.025 0.000 0.775 21 Q N -1.756 117.935 119.800 -0.181 0.000 2.187 21 Q HA -0.128 nan 4.340 nan 0.000 0.199 21 Q C 0.160 176.111 176.000 -0.081 0.000 0.957 21 Q CA 0.945 56.701 55.803 -0.079 0.000 0.857 21 Q CB 0.625 29.323 28.738 -0.066 0.000 0.929 21 Q HN -0.036 8.359 8.270 -0.218 -0.255 0.453 22 A N 0.207 122.917 122.820 -0.183 0.000 2.899 22 A HA -0.050 nan 4.320 nan 0.000 0.287 22 A C -1.226 176.362 177.584 0.006 0.000 1.715 22 A CA -0.432 51.530 52.037 -0.126 0.000 1.393 22 A CB -1.019 17.860 19.000 -0.201 0.000 1.070 22 A HN -0.460 7.524 8.150 -0.302 -0.015 0.587 23 E N 3.722 123.970 120.200 0.080 0.000 2.366 23 E HA -0.126 nan 4.350 nan 0.000 0.266 23 E C 0.695 177.366 176.600 0.118 0.000 1.015 23 E CA -0.016 56.481 56.400 0.163 0.000 0.906 23 E CB -0.490 29.262 29.700 0.086 0.000 0.979 23 E HN -0.234 8.124 8.360 0.036 0.024 0.443 24 G N 2.102 110.985 108.800 0.138 0.000 2.168 24 G HA2 -0.363 nan 3.960 nan 0.000 0.257 24 G HA3 -0.363 nan 3.960 nan 0.000 0.257 24 G C -0.842 174.093 174.900 0.058 0.000 0.997 24 G CA 0.123 45.256 45.100 0.056 0.000 0.708 24 G HN 0.515 8.922 8.290 0.196 0.000 0.520 25 Q N -1.175 118.687 119.800 0.105 0.000 2.456 25 Q HA 0.212 nan 4.340 nan 0.000 0.283 25 Q C -2.036 173.961 176.000 -0.005 0.000 1.084 25 Q CA -1.202 54.613 55.803 0.021 0.000 0.801 25 Q CB 3.336 32.058 28.738 -0.027 0.000 1.434 25 Q HN -0.513 7.830 8.270 0.198 0.046 0.419 26 L N 1.585 122.733 121.223 -0.125 0.000 2.321 26 L HA 0.249 nan 4.340 nan 0.000 0.272 26 L C -1.423 175.157 176.870 -0.483 0.000 1.050 26 L CA -1.001 53.644 54.840 -0.326 0.000 0.893 26 L CB 0.988 42.831 42.059 -0.360 0.000 1.272 26 L HN 0.149 8.310 8.230 -0.115 0.000 0.435 27 Q N 6.326 125.845 119.800 -0.468 0.000 2.368 27 Q HA 0.226 nan 4.340 nan 0.000 0.263 27 Q C -0.805 175.005 176.000 -0.318 0.000 1.009 27 Q CA -1.720 53.873 55.803 -0.350 0.000 0.818 27 Q CB 1.721 30.328 28.738 -0.219 0.000 1.239 27 Q HN 0.052 8.043 8.270 -0.465 0.000 0.464 28 W N 6.775 128.066 121.300 -0.014 0.000 2.216 28 W HA -0.014 nan 4.660 nan 0.000 0.326 28 W C -0.533 175.969 176.519 -0.028 0.000 1.319 28 W CA 0.012 57.358 57.345 0.001 0.000 1.213 28 W CB 0.883 30.381 29.460 0.064 0.000 1.171 28 W HN -0.007 8.341 8.180 -0.176 -0.274 0.557 29 S N 2.010 117.851 115.700 0.235 0.000 2.546 29 S HA 0.300 nan 4.470 nan 0.000 0.274 29 S C -0.425 174.225 174.600 0.082 0.000 1.121 29 S CA -2.265 55.998 58.200 0.106 0.000 0.887 29 S CB 1.599 64.821 63.200 0.037 0.000 1.094 29 S HN 0.474 9.049 8.310 0.309 -0.080 0.474 30 N N 4.804 123.534 118.700 0.051 0.000 2.200 30 N HA 0.182 nan 4.740 nan 0.000 0.224 30 N C 0.748 176.279 175.510 0.035 0.000 1.179 30 N CA 0.232 53.305 53.050 0.038 0.000 0.877 30 N CB 0.008 38.508 38.487 0.022 0.000 1.072 30 N HN 0.548 8.954 8.380 0.044 0.000 0.519 31 R N -0.912 119.606 120.500 0.030 0.000 2.297 31 R HA 0.026 nan 4.340 nan 0.000 0.197 31 R C 0.594 176.909 176.300 0.026 0.000 0.943 31 R CA -0.328 55.786 56.100 0.023 0.000 1.038 31 R CB -0.434 29.874 30.300 0.013 0.000 0.957 31 R HN -0.213 8.015 8.270 0.030 0.060 0.484 32 R N -0.157 120.364 120.500 0.035 0.000 2.531 32 R HA 0.077 nan 4.340 nan 0.000 0.260 32 R C -0.695 175.633 176.300 0.047 0.000 1.144 32 R CA -0.485 55.639 56.100 0.040 0.000 1.171 32 R CB 1.438 31.768 30.300 0.050 0.000 1.199 32 R HN -0.323 7.910 8.270 0.041 0.062 0.594 33 A N -0.300 122.548 122.820 0.047 0.000 2.302 33 A HA 0.093 nan 4.320 nan 0.000 0.285 33 A C -0.748 176.876 177.584 0.066 0.000 1.105 33 A CA 0.007 52.072 52.037 0.047 0.000 0.816 33 A CB 0.184 19.206 19.000 0.037 0.000 1.067 33 A HN 0.257 8.434 8.150 0.045 0.000 0.489 34 N N -3.297 115.442 118.700 0.065 0.000 2.783 34 N HA -0.376 nan 4.740 nan 0.000 0.247 34 N C -1.781 173.828 175.510 0.166 0.000 1.089 34 N CA 0.614 53.713 53.050 0.083 0.000 0.690 34 N CB -1.742 36.786 38.487 0.069 0.000 0.991 34 N HN 0.500 8.910 8.380 0.050 0.000 0.552 35 A N -4.747 118.162 122.820 0.147 0.000 2.469 35 A HA 0.523 nan 4.320 nan 0.000 0.299 35 A C -1.737 175.923 177.584 0.127 0.000 1.098 35 A CA -0.703 51.444 52.037 0.183 0.000 0.737 35 A CB 3.233 22.297 19.000 0.107 0.000 1.312 35 A HN -0.289 7.920 8.150 0.099 0.000 0.414 36 L N -1.141 120.160 121.223 0.130 0.000 2.230 36 L HA 0.542 nan 4.340 nan 0.000 0.255 36 L C -0.833 176.056 176.870 0.031 0.000 1.039 36 L CA -1.044 53.841 54.840 0.076 0.000 0.846 36 L CB 3.499 45.609 42.059 0.086 0.000 1.419 36 L HN 0.511 8.745 8.230 0.160 0.092 0.435 37 L N -0.790 120.442 121.223 0.014 0.000 4.815 37 L HA -0.021 nan 4.340 nan 0.000 0.229 37 L C -2.216 174.654 176.870 0.000 0.000 1.113 37 L CA 0.920 55.753 54.840 -0.011 0.000 1.359 37 L CB 0.549 42.596 42.059 -0.020 0.000 1.779 37 L HN -0.074 8.170 8.230 0.024 0.000 0.674 38 A N 4.075 126.899 122.820 0.007 0.000 2.567 38 A HA 0.399 nan 4.320 nan 0.000 0.289 38 A C -1.438 176.158 177.584 0.021 0.000 1.177 38 A CA -1.114 50.931 52.037 0.013 0.000 0.694 38 A CB 3.066 22.076 19.000 0.017 0.000 1.292 38 A HN 0.874 8.922 8.150 0.008 0.106 0.425 39 N N -1.840 116.872 118.700 0.021 0.000 2.727 39 N HA -0.376 nan 4.740 nan 0.000 0.249 39 N C -0.100 175.431 175.510 0.035 0.000 1.048 39 N CA 1.199 54.266 53.050 0.027 0.000 0.714 39 N CB -1.273 37.233 38.487 0.032 0.000 0.959 39 N HN 0.603 8.993 8.380 0.016 0.000 0.544 40 G N -6.700 102.114 108.800 0.023 0.000 2.279 40 G HA2 -0.450 nan 3.960 nan 0.000 0.223 40 G HA3 -0.450 nan 3.960 nan 0.000 0.223 40 G C -0.626 174.277 174.900 0.005 0.000 1.015 40 G CA -0.134 44.979 45.100 0.021 0.000 0.621 40 G HN -0.197 8.084 8.290 0.015 0.018 0.506 41 V N 3.035 122.948 119.914 -0.001 0.000 2.585 41 V HA -0.181 nan 4.120 nan 0.000 0.296 41 V C -0.745 175.319 176.094 -0.049 0.000 1.035 41 V CA 1.061 63.334 62.300 -0.046 0.000 1.084 41 V CB -0.279 31.499 31.823 -0.075 0.000 0.953 41 V HN -0.552 7.590 8.190 0.016 0.057 0.483 42 E N 6.821 126.984 120.200 -0.061 0.000 2.222 42 E HA 0.279 nan 4.350 nan 0.000 0.267 42 E C -1.700 174.869 176.600 -0.051 0.000 0.884 42 E CA -2.225 54.149 56.400 -0.044 0.000 0.764 42 E CB 4.133 33.815 29.700 -0.029 0.000 1.169 42 E HN -0.333 7.980 8.360 -0.078 0.000 0.413 43 L N 4.826 126.031 121.223 -0.030 0.000 2.261 43 L HA 0.316 nan 4.340 nan 0.000 0.289 43 L C -0.988 175.887 176.870 0.009 0.000 1.059 43 L CA -0.627 54.207 54.840 -0.009 0.000 0.816 43 L CB 0.597 42.664 42.059 0.013 0.000 1.191 43 L HN 0.492 8.710 8.230 -0.021 0.000 0.431 44 R N 6.027 126.536 120.500 0.015 0.000 2.502 44 R HA 0.220 nan 4.340 nan 0.000 0.298 44 R C -1.245 175.075 176.300 0.034 0.000 1.018 44 R CA -0.388 55.723 56.100 0.017 0.000 0.899 44 R CB 2.462 32.764 30.300 0.003 0.000 1.181 44 R HN 1.064 9.230 8.270 0.014 0.112 0.444 45 D N 6.452 126.874 120.400 0.037 0.000 2.699 45 D HA -0.304 nan 4.640 nan 0.000 0.239 45 D C -0.812 175.533 176.300 0.075 0.000 1.136 45 D CA 1.193 55.218 54.000 0.043 0.000 0.668 45 D CB -1.148 39.671 40.800 0.032 0.000 1.060 45 D HN 0.793 9.181 8.370 0.030 0.000 0.429 46 N N -5.992 112.769 118.700 0.101 0.000 2.765 46 N HA -0.439 nan 4.740 nan 0.000 0.248 46 N C -1.474 174.206 175.510 0.284 0.000 1.063 46 N CA 1.654 54.819 53.050 0.191 0.000 0.862 46 N CB -0.228 38.340 38.487 0.136 0.000 1.145 46 N HN 0.455 8.883 8.380 0.080 0.000 0.581 47 Q N -3.695 116.202 119.800 0.163 0.000 2.345 47 Q HA 0.283 nan 4.340 nan 0.000 0.268 47 Q C -1.264 174.756 176.000 0.033 0.000 1.054 47 Q CA -1.611 54.273 55.803 0.136 0.000 0.835 47 Q CB 3.225 32.012 28.738 0.082 0.000 1.339 47 Q HN -0.328 7.794 8.270 0.107 0.211 0.447 48 L N 2.275 123.472 121.223 -0.044 0.000 2.290 48 L HA 0.482 nan 4.340 nan 0.000 0.284 48 L C -1.267 175.515 176.870 -0.146 0.000 1.078 48 L CA -0.191 54.542 54.840 -0.178 0.000 0.815 48 L CB 0.506 42.310 42.059 -0.423 0.000 1.162 48 L HN -0.041 8.201 8.230 0.019 0.000 0.435 49 V N 4.835 124.673 119.914 -0.128 0.000 2.394 49 V HA 0.416 nan 4.120 nan 0.000 0.282 49 V C -0.121 175.887 176.094 -0.143 0.000 1.031 49 V CA -1.139 61.096 62.300 -0.109 0.000 0.881 49 V CB 0.852 32.639 31.823 -0.061 0.000 0.982 49 V HN 0.609 8.727 8.190 -0.120 0.000 0.451 50 V N 7.662 127.476 119.914 -0.167 0.000 2.439 50 V HA 0.178 nan 4.120 nan 0.000 0.271 50 V C -0.570 175.490 176.094 -0.057 0.000 1.040 50 V CA -1.450 60.731 62.300 -0.197 0.000 1.002 50 V CB -0.830 30.843 31.823 -0.249 0.000 1.000 50 V HN 0.877 8.874 8.190 -0.146 0.105 0.477 51 P HA -0.051 nan 4.420 nan 0.000 0.222 51 P C -1.403 175.946 177.300 0.081 0.000 1.153 51 P CA 1.982 65.110 63.100 0.046 0.000 0.798 51 P CB 0.603 32.340 31.700 0.062 0.000 0.796 52 I N -5.696 114.967 120.570 0.154 0.000 3.066 52 I HA 0.086 nan 4.170 nan 0.000 0.307 52 I C -1.791 174.458 176.117 0.221 0.000 1.366 52 I CA -2.392 58.996 61.300 0.146 0.000 0.972 52 I CB 3.671 41.736 38.000 0.109 0.000 1.307 52 I HN -0.829 7.520 8.210 0.230 0.000 0.470 53 E N 3.646 123.932 120.200 0.144 0.000 2.398 53 E HA 0.153 nan 4.350 nan 0.000 0.263 53 E C -2.252 174.425 176.600 0.130 0.000 1.046 53 E CA 0.658 57.150 56.400 0.154 0.000 0.908 53 E CB 1.048 30.799 29.700 0.085 0.000 0.963 53 E HN 0.410 8.827 8.360 0.096 0.000 0.431 54 G N 3.162 112.051 108.800 0.149 0.000 2.324 54 G HA2 -0.032 nan 3.960 nan 0.000 0.293 54 G HA3 -0.032 nan 3.960 nan 0.000 0.293 54 G C -2.965 171.917 174.900 -0.030 0.000 1.297 54 G CA -0.074 44.995 45.100 -0.051 0.000 0.853 54 G HN 0.148 8.574 8.290 0.226 0.000 0.535 55 L N 0.731 121.852 121.223 -0.170 0.000 2.275 55 L HA 0.794 nan 4.340 nan 0.000 0.288 55 L C -1.101 175.663 176.870 -0.177 0.000 1.046 55 L CA -0.796 54.013 54.840 -0.052 0.000 0.805 55 L CB 0.854 42.882 42.059 -0.052 0.000 1.193 55 L HN 0.178 8.270 8.230 -0.231 0.000 0.426 56 F N 2.914 122.912 119.950 0.079 0.000 2.551 56 F HA 0.641 nan 4.527 nan 0.000 0.316 56 F C -1.731 174.147 175.800 0.130 0.000 1.089 56 F CA -1.397 56.655 58.000 0.087 0.000 0.915 56 F CB 4.034 43.081 39.000 0.079 0.000 1.186 56 F HN 0.369 8.898 8.300 0.383 0.000 0.456 57 L N 2.052 123.472 121.223 0.328 0.000 2.292 57 L HA 0.696 nan 4.340 nan 0.000 0.284 57 L C -1.894 175.188 176.870 0.354 0.000 1.065 57 L CA -0.633 54.389 54.840 0.304 0.000 0.806 57 L CB 1.629 43.841 42.059 0.255 0.000 1.175 57 L HN 0.308 8.717 8.230 0.298 0.000 0.431 58 I N 6.318 127.108 120.570 0.367 0.000 2.436 58 I HA 0.700 nan 4.170 nan 0.000 0.289 58 I C -2.052 174.255 176.117 0.315 0.000 1.010 58 I CA -0.804 60.648 61.300 0.253 0.000 1.098 58 I CB 2.004 40.145 38.000 0.235 0.000 1.266 58 I HN 0.791 9.239 8.210 0.397 0.000 0.434 59 Y N 3.234 123.644 120.300 0.183 0.000 2.689 59 Y HA 0.816 nan 4.550 nan 0.000 0.333 59 Y C -2.892 173.055 175.900 0.080 0.000 1.208 59 Y CA -2.095 56.050 58.100 0.075 0.000 1.055 59 Y CB 3.109 41.675 38.460 0.176 0.000 1.304 59 Y HN 0.467 8.607 8.280 -0.233 0.000 0.455 60 S N -1.540 114.146 115.700 -0.023 0.000 2.614 60 S HA 0.294 nan 4.470 nan 0.000 0.280 60 S C -2.842 171.609 174.600 -0.248 0.000 1.111 60 S CA 0.280 58.442 58.200 -0.062 0.000 0.847 60 S CB 2.509 65.602 63.200 -0.177 0.000 1.079 60 S HN 0.247 8.362 8.310 -0.326 0.000 0.452 61 Q N 2.648 122.158 119.800 -0.484 0.000 2.359 61 Q HA 0.802 nan 4.340 nan 0.000 0.274 61 Q C -2.283 173.423 176.000 -0.490 0.000 1.074 61 Q CA -1.389 54.118 55.803 -0.492 0.000 0.810 61 Q CB 4.333 32.621 28.738 -0.749 0.000 1.342 61 Q HN -0.099 7.819 8.270 -0.586 0.000 0.427 62 V N -0.870 118.697 119.914 -0.578 0.000 2.709 62 V HA 0.442 nan 4.120 nan 0.000 0.308 62 V C -2.685 173.067 176.094 -0.569 0.000 1.062 62 V CA -2.441 59.462 62.300 -0.662 0.000 0.901 62 V CB 2.738 33.928 31.823 -1.055 0.000 1.003 62 V HN 0.505 8.402 8.190 -0.488 0.000 0.425 63 L N 3.340 124.288 121.223 -0.458 0.000 2.325 63 L HA 0.812 nan 4.340 nan 0.000 0.281 63 L C -2.017 174.666 176.870 -0.311 0.000 1.004 63 L CA -2.006 52.684 54.840 -0.250 0.000 0.823 63 L CB 2.166 44.195 42.059 -0.050 0.000 1.236 63 L HN -0.033 7.960 8.230 -0.396 0.000 0.415 64 F N 7.131 127.140 119.950 0.097 0.000 2.422 64 F HA 0.715 nan 4.527 nan 0.000 0.333 64 F C -1.741 174.058 175.800 -0.001 0.000 1.095 64 F CA -1.198 56.862 58.000 0.101 0.000 1.038 64 F CB 3.027 42.178 39.000 0.251 0.000 1.156 64 F HN 0.618 8.999 8.300 0.135 0.000 0.483 65 K N 3.035 123.339 120.400 -0.160 0.000 2.535 65 K HA 0.578 nan 4.320 nan 0.000 0.250 65 K C -1.836 174.068 176.600 -1.160 0.000 0.948 65 K CA -0.957 54.873 56.287 -0.761 0.000 0.796 65 K CB 3.530 35.739 32.500 -0.485 0.000 1.216 65 K HN 0.635 8.859 8.250 -0.044 0.000 0.432 66 G N 3.664 111.101 108.800 -2.272 0.000 2.574 66 G HA2 0.313 nan 3.960 nan 0.000 0.299 66 G HA3 0.313 nan 3.960 nan 0.000 0.299 66 G C -2.564 171.627 174.900 -1.181 0.000 1.298 66 G CA -0.872 43.278 45.100 -1.584 0.000 0.952 66 G HN -0.050 6.449 8.290 -2.984 0.000 0.477 67 Q N 2.049 121.577 119.800 -0.455 0.000 2.377 67 Q HA 0.133 nan 4.340 nan 0.000 0.249 67 Q C 0.457 176.416 176.000 -0.068 0.000 1.005 67 Q CA -1.131 54.519 55.803 -0.256 0.000 0.912 67 Q CB 0.127 28.787 28.738 -0.130 0.000 1.223 67 Q HN 0.401 8.544 8.270 -0.213 0.000 0.459 68 G N 4.003 112.805 108.800 0.003 0.000 2.578 68 G HA2 -0.392 nan 3.960 nan 0.000 0.284 68 G HA3 -0.392 nan 3.960 nan 0.000 0.284 68 G C -2.294 172.784 174.900 0.296 0.000 1.283 68 G CA 0.473 45.679 45.100 0.178 0.000 0.944 68 G HN 0.122 8.277 8.290 -0.082 0.085 0.558 69 c N -4.123 114.599 118.600 0.203 0.000 3.173 69 c HA 0.371 nan 4.570 nan 0.000 0.209 69 c C -2.373 171.787 174.090 0.116 0.000 1.229 69 c CA -2.698 53.750 56.329 0.199 0.000 1.109 69 c CB -0.690 41.938 42.510 0.197 0.000 1.833 69 c HN -0.034 8.284 8.230 0.147 0.000 0.626 70 P HA -0.057 nan 4.420 nan 0.000 0.262 70 P C -0.795 176.520 177.300 0.025 0.000 1.455 70 P CA 0.595 63.724 63.100 0.047 0.000 1.217 70 P CB -0.937 30.788 31.700 0.040 0.000 1.625 71 S N 0.578 116.275 115.700 -0.005 0.000 3.327 71 S HA -0.236 nan 4.470 nan 0.000 0.844 71 S C -0.999 173.569 174.600 -0.054 0.000 1.110 71 S CA 0.502 58.673 58.200 -0.047 0.000 1.105 71 S CB 0.137 63.319 63.200 -0.031 0.000 0.752 71 S HN -0.261 8.046 8.310 -0.004 0.000 0.279 72 T N 0.433 114.915 114.554 -0.119 0.000 0.543 72 T HA -0.309 nan 4.350 nan 0.000 0.774 72 T C -1.322 173.341 174.700 -0.061 0.000 0.992 72 T CA 0.830 62.871 62.100 -0.099 0.000 4.075 72 T CB -0.077 68.779 68.868 -0.020 0.000 2.302 72 T HN 0.049 8.199 8.240 -0.150 0.000 0.398 73 H N 3.377 122.438 119.070 -0.016 0.000 2.517 73 H HA 0.213 nan 4.556 nan 0.000 0.317 73 H C -0.632 174.671 175.328 -0.041 0.000 1.080 73 H CA -0.481 55.543 56.048 -0.040 0.000 1.301 73 H CB 1.213 30.940 29.762 -0.059 0.000 1.425 73 H HN 0.095 8.358 8.280 -0.028 0.000 0.471 74 V N 5.034 124.999 119.914 0.085 0.000 2.617 74 V HA 0.183 nan 4.120 nan 0.000 0.298 74 V C -1.302 174.743 176.094 -0.082 0.000 1.048 74 V CA -0.877 61.436 62.300 0.022 0.000 0.964 74 V CB 1.477 33.365 31.823 0.108 0.000 1.004 74 V HN 0.496 8.737 8.190 0.084 0.000 0.466 75 L N 1.996 123.174 121.223 -0.074 0.000 2.346 75 L HA 0.679 nan 4.340 nan 0.000 0.274 75 L C -0.952 175.830 176.870 -0.146 0.000 1.007 75 L CA -1.359 53.412 54.840 -0.115 0.000 0.818 75 L CB 2.102 44.119 42.059 -0.070 0.000 1.284 75 L HN -0.005 8.203 8.230 -0.036 0.000 0.424 76 L N 2.382 123.479 121.223 -0.210 0.000 2.333 76 L HA 0.416 nan 4.340 nan 0.000 0.280 76 L C -1.377 175.412 176.870 -0.136 0.000 1.004 76 L CA -1.833 52.807 54.840 -0.332 0.000 0.820 76 L CB 1.833 43.528 42.059 -0.605 0.000 1.247 76 L HN 0.945 8.950 8.230 -0.190 0.111 0.416 77 T N 1.993 116.514 114.554 -0.054 0.000 2.856 77 T HA 0.672 nan 4.350 nan 0.000 0.283 77 T C -1.901 172.956 174.700 0.262 0.000 1.008 77 T CA -2.043 60.109 62.100 0.087 0.000 0.997 77 T CB 2.164 71.062 68.868 0.051 0.000 0.992 77 T HN 0.204 8.657 8.240 -0.108 -0.277 0.454 78 H N 4.093 123.245 119.070 0.135 0.000 2.840 78 H HA 0.582 nan 4.556 nan 0.000 0.340 78 H C -2.279 173.069 175.328 0.033 0.000 1.004 78 H CA -1.580 54.544 56.048 0.128 0.000 1.288 78 H CB 2.903 32.756 29.762 0.153 0.000 1.607 78 H HN 0.316 8.737 8.280 0.235 0.000 0.522 79 T N 2.551 117.038 114.554 -0.112 0.000 2.916 79 T HA 0.621 nan 4.350 nan 0.000 0.305 79 T C -2.355 172.172 174.700 -0.289 0.000 1.119 79 T CA -1.507 60.462 62.100 -0.219 0.000 1.008 79 T CB 3.027 71.840 68.868 -0.092 0.000 1.129 79 T HN 0.835 9.089 8.240 0.024 0.000 0.480 80 I N 3.296 123.682 120.570 -0.307 0.000 2.330 80 I HA 0.564 nan 4.170 nan 0.000 0.289 80 I C -1.215 174.772 176.117 -0.217 0.000 1.001 80 I CA -1.039 60.081 61.300 -0.301 0.000 1.193 80 I CB 0.941 38.763 38.000 -0.298 0.000 1.345 80 I HN 0.116 8.161 8.210 -0.274 0.000 0.461 81 S N 7.764 123.365 115.700 -0.165 0.000 2.704 81 S HA 0.832 nan 4.470 nan 0.000 0.305 81 S C -1.680 172.847 174.600 -0.122 0.000 1.107 81 S CA -1.748 56.374 58.200 -0.131 0.000 0.993 81 S CB 2.975 66.125 63.200 -0.083 0.000 1.110 81 S HN 0.078 8.295 8.310 -0.155 0.000 0.534 82 R N 0.440 120.872 120.500 -0.114 0.000 2.574 82 R HA 0.735 nan 4.340 nan 0.000 0.288 82 R C -2.242 174.019 176.300 -0.064 0.000 1.004 82 R CA -0.750 55.289 56.100 -0.101 0.000 0.895 82 R CB 3.894 34.112 30.300 -0.137 0.000 1.191 82 R HN 0.693 8.900 8.270 -0.105 0.000 0.444 83 I N 3.572 124.114 120.570 -0.048 0.000 2.390 83 I HA 0.553 nan 4.170 nan 0.000 0.283 83 I C -2.312 173.788 176.117 -0.028 0.000 1.016 83 I CA -2.096 59.186 61.300 -0.031 0.000 1.151 83 I CB 2.557 40.544 38.000 -0.021 0.000 1.293 83 I HN 0.178 8.358 8.210 -0.051 0.000 0.458 84 A N 7.280 130.087 122.820 -0.022 0.000 2.281 84 A HA 0.070 nan 4.320 nan 0.000 0.271 84 A C 0.952 178.530 177.584 -0.009 0.000 1.196 84 A CA -0.117 51.912 52.037 -0.014 0.000 0.807 84 A CB 0.230 19.227 19.000 -0.005 0.000 1.138 84 A HN 0.057 8.195 8.150 -0.020 0.000 0.506 85 V N -2.628 117.285 119.914 -0.003 0.000 0.676 85 V HA -0.447 nan 4.120 nan 0.000 0.092 85 V C 0.744 176.836 176.094 -0.003 0.000 1.105 85 V CA 2.600 64.900 62.300 0.000 0.000 3.165 85 V CB -0.355 31.470 31.823 0.003 0.000 0.372 85 V HN 0.671 8.861 8.190 0.000 0.000 0.345 86 S N -0.300 115.398 115.700 -0.004 0.000 2.545 86 S HA 0.200 nan 4.470 nan 0.000 0.259 86 S C -1.406 173.191 174.600 -0.004 0.000 1.092 86 S CA -0.344 57.854 58.200 -0.004 0.000 1.054 86 S CB 0.736 63.935 63.200 -0.002 0.000 1.146 86 S HN -0.242 8.067 8.310 -0.003 0.000 0.447 87 Y N 0.247 120.543 120.300 -0.006 0.000 3.108 87 Y HA -0.473 nan 4.550 nan 0.000 0.208 87 Y C -1.419 174.478 175.900 -0.005 0.000 1.245 87 Y CA 0.744 58.841 58.100 -0.005 0.000 1.171 87 Y CB -3.288 35.171 38.460 -0.003 0.000 1.331 87 Y HN 0.521 8.796 8.280 -0.008 0.000 0.534 88 Q N -0.995 118.801 119.800 -0.007 0.000 2.318 88 Q HA 0.078 nan 4.340 nan 0.000 0.222 88 Q C -0.010 175.986 176.000 -0.008 0.000 1.003 88 Q CA -0.763 55.037 55.803 -0.005 0.000 0.936 88 Q CB 1.078 29.813 28.738 -0.005 0.000 1.204 88 Q HN -0.371 7.884 8.270 -0.008 0.010 0.524 89 T N 1.306 115.856 114.554 -0.006 0.000 2.819 89 T HA -0.204 nan 4.350 nan 0.000 0.282 89 T C -0.842 173.850 174.700 -0.013 0.000 1.013 89 T CA 1.112 63.208 62.100 -0.008 0.000 1.159 89 T CB 0.189 69.054 68.868 -0.005 0.000 1.007 89 T HN -0.118 8.119 8.240 -0.004 0.000 0.514 90 K N 4.878 125.269 120.400 -0.015 0.000 2.368 90 K HA 0.031 nan 4.320 nan 0.000 0.282 90 K C -1.148 175.435 176.600 -0.027 0.000 1.035 90 K CA 0.205 56.478 56.287 -0.024 0.000 0.973 90 K CB 0.732 33.219 32.500 -0.022 0.000 0.957 90 K HN -0.154 8.089 8.250 -0.012 0.000 0.474 91 V N 6.404 126.294 119.914 -0.040 0.000 2.823 91 V HA 0.295 nan 4.120 nan 0.000 0.312 91 V C -2.047 174.006 176.094 -0.068 0.000 1.072 91 V CA -2.046 60.228 62.300 -0.042 0.000 0.937 91 V CB 4.135 35.937 31.823 -0.035 0.000 1.013 91 V HN 0.358 8.518 8.190 -0.049 0.000 0.430 92 N N 5.922 124.586 118.700 -0.061 0.000 2.414 92 N HA 0.336 nan 4.740 nan 0.000 0.256 92 N C -0.326 175.118 175.510 -0.109 0.000 1.029 92 N CA 0.002 53.001 53.050 -0.084 0.000 0.948 92 N CB -0.323 38.131 38.487 -0.054 0.000 1.102 92 N HN 0.396 8.752 8.380 -0.040 0.000 0.496 93 L N 4.277 125.373 121.223 -0.213 0.000 2.127 93 L HA 0.013 nan 4.340 nan 0.000 0.203 93 L C -0.016 176.754 176.870 -0.167 0.000 1.080 93 L CA 2.278 56.898 54.840 -0.367 0.000 0.768 93 L CB 0.794 42.324 42.059 -0.882 0.000 0.924 93 L HN 0.482 8.576 8.230 -0.226 0.000 0.444 94 L N -5.173 115.966 121.223 -0.140 0.000 2.409 94 L HA 0.385 nan 4.340 nan 0.000 0.262 94 L C -1.858 174.966 176.870 -0.078 0.000 0.992 94 L CA -0.853 53.967 54.840 -0.034 0.000 0.817 94 L CB 4.209 46.251 42.059 -0.029 0.000 1.350 94 L HN -0.608 7.505 8.230 -0.195 0.000 0.411 95 S N 1.149 116.829 115.700 -0.034 0.000 2.543 95 S HA 0.671 nan 4.470 nan 0.000 0.273 95 S C -2.093 172.511 174.600 0.006 0.000 1.152 95 S CA 0.016 58.195 58.200 -0.034 0.000 0.910 95 S CB 1.563 64.754 63.200 -0.015 0.000 1.105 95 S HN -0.062 8.253 8.310 0.007 0.000 0.465 96 A N 6.029 128.865 122.820 0.028 0.000 2.486 96 A HA 0.522 nan 4.320 nan 0.000 0.300 96 A C -2.668 174.968 177.584 0.087 0.000 1.048 96 A CA -0.441 51.639 52.037 0.072 0.000 0.696 96 A CB 2.991 22.058 19.000 0.112 0.000 1.278 96 A HN 0.587 8.749 8.150 0.020 0.000 0.405 97 I N 0.028 120.636 120.570 0.062 0.000 2.730 97 I HA 0.669 nan 4.170 nan 0.000 0.298 97 I C -1.307 174.822 176.117 0.019 0.000 1.089 97 I CA -0.962 60.360 61.300 0.036 0.000 1.041 97 I CB 3.856 41.861 38.000 0.008 0.000 1.235 97 I HN 0.155 8.397 8.210 0.053 0.000 0.423 98 K N 3.995 124.384 120.400 -0.018 0.000 2.495 98 K HA 0.421 nan 4.320 nan 0.000 0.268 98 K C -2.107 174.410 176.600 -0.139 0.000 1.008 98 K CA -1.714 54.541 56.287 -0.055 0.000 0.882 98 K CB 4.263 36.752 32.500 -0.019 0.000 1.443 98 K HN 0.710 8.938 8.250 -0.036 0.000 0.447 99 S N 0.587 116.175 115.700 -0.186 0.000 2.789 99 S HA 0.440 nan 4.470 nan 0.000 0.286 99 S C -1.827 172.539 174.600 -0.390 0.000 1.153 99 S CA -2.279 55.759 58.200 -0.269 0.000 1.084 99 S CB 0.862 63.934 63.200 -0.215 0.000 1.036 99 S HN -0.030 8.184 8.310 -0.159 0.000 0.484 100 P HA -0.044 nan 4.420 nan 0.000 0.216 100 P C -0.921 175.957 177.300 -0.703 0.000 1.153 100 P CA 0.862 63.429 63.100 -0.888 0.000 0.844 100 P CB 0.510 31.020 31.700 -1.984 0.000 0.787 101 c N -0.939 117.288 118.600 -0.622 0.000 2.322 101 c HA 0.259 nan 4.570 nan 0.000 0.324 101 c C -0.394 173.229 174.090 -0.778 0.000 1.284 101 c CA 0.023 56.056 56.329 -0.492 0.000 1.606 101 c CB 0.568 42.939 42.510 -0.232 0.000 2.251 101 c HN 0.160 8.031 8.230 -0.599 0.000 0.502 102 Q N 2.689 122.144 119.800 -0.575 0.000 2.477 102 Q HA -0.029 nan 4.340 nan 0.000 0.252 102 Q C -1.152 174.708 176.000 -0.234 0.000 0.869 102 Q CA 0.442 55.918 55.803 -0.545 0.000 0.969 102 Q CB 1.128 29.710 28.738 -0.260 0.000 1.144 102 Q HN 0.474 8.536 8.270 -0.347 0.000 0.577 103 R N -0.761 119.699 120.500 -0.067 0.000 2.637 103 R HA 0.089 nan 4.340 nan 0.000 0.269 103 R C -1.680 174.738 176.300 0.196 0.000 1.089 103 R CA -0.270 55.873 56.100 0.072 0.000 1.177 103 R CB 0.270 30.586 30.300 0.026 0.000 1.091 103 R HN -0.169 8.031 8.270 -0.118 0.000 0.540 104 E N 0.867 121.135 120.200 0.112 0.000 2.558 104 E HA 0.101 nan 4.350 nan 0.000 0.345 104 E C -1.630 174.987 176.600 0.028 0.000 0.928 104 E CA 0.116 56.553 56.400 0.062 0.000 0.774 104 E CB -0.182 29.519 29.700 0.001 0.000 1.462 104 E HN 0.223 8.630 8.360 0.078 0.000 0.387 105 T N 0.170 114.738 114.554 0.024 0.000 2.916 105 T HA 0.531 nan 4.350 nan 0.000 0.292 105 T C -1.918 172.788 174.700 0.010 0.000 1.055 105 T CA -3.189 58.920 62.100 0.015 0.000 1.009 105 T CB 0.251 69.130 68.868 0.017 0.000 1.118 105 T HN -0.101 8.157 8.240 0.030 0.000 0.497 106 P HA -0.055 nan 4.420 nan 0.000 0.252 106 P C -0.151 177.153 177.300 0.007 0.000 1.635 106 P CA 0.355 63.457 63.100 0.004 0.000 1.206 106 P CB -1.184 30.517 31.700 0.002 0.000 1.911 107 E N 3.273 123.478 120.200 0.009 0.000 3.679 107 E HA -0.481 nan 4.350 nan 0.000 0.309 107 E C 1.060 177.668 176.600 0.014 0.000 1.318 107 E CA 1.240 57.647 56.400 0.011 0.000 1.822 107 E CB -1.616 28.089 29.700 0.008 0.000 1.689 107 E HN 0.303 8.643 8.360 0.008 0.025 0.355 108 G N 2.962 111.769 108.800 0.012 0.000 5.359 108 G HA2 -0.436 nan 3.960 nan 0.000 0.333 108 G HA3 -0.436 nan 3.960 nan 0.000 0.333 108 G C 0.184 175.093 174.900 0.015 0.000 1.365 108 G CA 0.695 45.802 45.100 0.013 0.000 1.008 108 G HN 0.005 8.300 8.290 0.010 0.000 0.816 109 A N 2.581 125.413 122.820 0.019 0.000 2.388 109 A HA 0.289 nan 4.320 nan 0.000 0.280 109 A C -1.130 176.466 177.584 0.020 0.000 1.377 109 A CA -0.144 51.906 52.037 0.021 0.000 0.863 109 A CB 1.068 20.084 19.000 0.027 0.000 1.416 109 A HN -0.188 7.946 8.150 0.021 0.029 0.517 110 E N -1.758 118.455 120.200 0.021 0.000 4.170 110 E HA 0.049 nan 4.350 nan 0.000 0.215 110 E C -0.945 175.667 176.600 0.020 0.000 1.119 110 E CA 0.118 56.529 56.400 0.018 0.000 1.396 110 E CB -0.777 28.930 29.700 0.013 0.000 1.182 110 E HN 0.219 8.593 8.360 0.023 0.000 0.438 111 A N -0.386 122.452 122.820 0.030 0.000 2.605 111 A HA -0.177 nan 4.320 nan 0.000 0.271 111 A C -0.539 177.062 177.584 0.027 0.000 1.365 111 A CA 0.461 52.519 52.037 0.035 0.000 0.719 111 A CB -1.109 17.904 19.000 0.022 0.000 1.130 111 A HN 0.096 8.267 8.150 0.035 0.000 0.361 112 K N 1.486 121.915 120.400 0.049 0.000 2.350 112 K HA 0.218 nan 4.320 nan 0.000 0.279 112 K C -1.282 175.333 176.600 0.024 0.000 1.027 112 K CA -3.361 52.953 56.287 0.045 0.000 0.969 112 K CB 0.131 32.673 32.500 0.069 0.000 0.954 112 K HN -0.057 8.232 8.250 0.064 0.000 0.474 113 P HA 0.335 nan 4.420 nan 0.000 0.276 113 P C -1.118 176.071 177.300 -0.184 0.000 1.230 113 P CA -0.455 62.509 63.100 -0.226 0.000 0.776 113 P CB 0.386 31.963 31.700 -0.206 0.000 0.888 114 W N 1.486 122.573 121.300 -0.354 0.000 2.799 114 W HA 0.318 nan 4.660 nan 0.000 0.349 114 W C -3.010 173.190 176.519 -0.532 0.000 1.100 114 W CA -2.087 55.080 57.345 -0.295 0.000 1.174 114 W CB 1.466 30.819 29.460 -0.179 0.000 1.427 114 W HN 0.543 8.140 8.180 -0.972 0.000 0.547 115 Y N -1.835 118.729 120.300 0.441 0.000 2.524 115 Y HA 0.245 nan 4.550 nan 0.000 0.347 115 Y C -1.431 174.682 175.900 0.355 0.000 1.005 115 Y CA -0.763 57.530 58.100 0.321 0.000 1.025 115 Y CB 3.269 41.807 38.460 0.129 0.000 1.275 115 Y HN -0.176 8.430 8.280 0.543 0.000 0.460 116 E N 0.691 121.192 120.200 0.500 0.000 2.404 116 E HA 0.426 nan 4.350 nan 0.000 0.298 116 E C -2.768 174.008 176.600 0.294 0.000 0.908 116 E CA -2.535 54.073 56.400 0.347 0.000 0.808 116 E CB 2.926 32.808 29.700 0.304 0.000 1.380 116 E HN 0.383 9.053 8.360 0.517 0.000 0.392 117 P HA 0.744 nan 4.420 nan 0.000 0.282 117 P C -1.155 176.223 177.300 0.129 0.000 1.259 117 P CA -1.355 61.812 63.100 0.111 0.000 0.826 117 P CB 1.482 33.247 31.700 0.108 0.000 1.064 118 I N 0.409 121.023 120.570 0.073 0.000 2.529 118 I HA 0.183 nan 4.170 nan 0.000 0.284 118 I C -1.976 174.271 176.117 0.216 0.000 1.088 118 I CA -0.079 61.324 61.300 0.172 0.000 1.062 118 I CB 3.405 41.550 38.000 0.242 0.000 1.218 118 I HN 0.362 8.548 8.210 -0.039 0.000 0.442 119 Y N 7.883 128.281 120.300 0.164 0.000 2.387 119 Y HA 0.580 nan 4.550 nan 0.000 0.336 119 Y C -1.735 174.280 175.900 0.191 0.000 1.067 119 Y CA -0.938 57.273 58.100 0.185 0.000 1.114 119 Y CB 1.694 40.257 38.460 0.171 0.000 1.208 119 Y HN 0.015 8.497 8.280 0.338 0.000 0.458 120 L N 6.283 127.340 121.223 -0.278 0.000 2.422 120 L HA 0.454 nan 4.340 nan 0.000 0.264 120 L C -1.865 174.946 176.870 -0.099 0.000 0.984 120 L CA -0.603 54.189 54.840 -0.080 0.000 0.819 120 L CB 4.882 46.823 42.059 -0.197 0.000 1.330 120 L HN 0.250 7.954 8.230 -0.876 0.000 0.410 121 G N 0.876 109.794 108.800 0.197 0.000 2.682 121 G HA2 0.367 nan 3.960 nan 0.000 0.300 121 G HA3 0.367 nan 3.960 nan 0.000 0.300 121 G C -2.552 172.534 174.900 0.310 0.000 1.396 121 G CA 0.504 45.801 45.100 0.330 0.000 1.104 121 G HN -0.108 8.306 8.290 0.207 0.000 0.587 122 G N -0.881 108.137 108.800 0.363 0.000 2.660 122 G HA2 0.172 nan 3.960 nan 0.000 0.290 122 G HA3 0.172 nan 3.960 nan 0.000 0.290 122 G C -3.149 171.853 174.900 0.170 0.000 1.432 122 G CA -0.030 45.219 45.100 0.249 0.000 0.807 122 G HN 0.221 8.759 8.290 0.414 0.000 0.485 123 V N 0.479 120.232 119.914 -0.268 0.000 2.384 123 V HA 0.689 nan 4.120 nan 0.000 0.287 123 V C -0.937 174.833 176.094 -0.540 0.000 1.020 123 V CA -0.643 61.551 62.300 -0.175 0.000 0.850 123 V CB 0.748 32.516 31.823 -0.090 0.000 0.987 123 V HN 0.168 8.107 8.190 -0.418 0.000 0.436 124 F N 6.126 126.147 119.950 0.117 0.000 2.588 124 F HA 0.350 nan 4.527 nan 0.000 0.314 124 F C -1.492 174.388 175.800 0.135 0.000 1.069 124 F CA -1.504 56.557 58.000 0.103 0.000 0.931 124 F CB 4.353 43.402 39.000 0.082 0.000 1.260 124 F HN 0.494 9.018 8.300 0.373 0.000 0.465 125 Q N 3.167 123.129 119.800 0.270 0.000 2.323 125 Q HA 0.273 nan 4.340 nan 0.000 0.257 125 Q C -1.460 174.678 176.000 0.229 0.000 1.022 125 Q CA -0.151 55.775 55.803 0.206 0.000 0.919 125 Q CB -0.428 28.386 28.738 0.128 0.000 1.220 125 Q HN 0.172 8.596 8.270 0.257 0.000 0.427 126 L N 7.647 129.038 121.223 0.280 0.000 2.331 126 L HA 0.586 nan 4.340 nan 0.000 0.268 126 L C -1.270 175.704 176.870 0.173 0.000 1.015 126 L CA -1.170 53.785 54.840 0.192 0.000 0.807 126 L CB 3.941 46.061 42.059 0.103 0.000 1.293 126 L HN 0.755 9.206 8.230 0.367 0.000 0.451 127 E N -1.277 118.979 120.200 0.094 0.000 2.312 127 E HA 0.233 nan 4.350 nan 0.000 0.267 127 E C -1.847 174.786 176.600 0.055 0.000 0.894 127 E CA -2.198 54.251 56.400 0.082 0.000 0.773 127 E CB 3.537 33.268 29.700 0.052 0.000 1.241 127 E HN -0.165 8.464 8.360 0.044 -0.242 0.432 128 K N 1.344 121.781 120.400 0.061 0.000 2.453 128 K HA -0.488 nan 4.320 nan 0.000 0.280 128 K C 0.288 176.895 176.600 0.012 0.000 1.045 128 K CA 1.763 58.074 56.287 0.041 0.000 1.059 128 K CB -0.430 32.096 32.500 0.042 0.000 0.901 128 K HN 0.157 8.448 8.250 0.067 0.000 0.475 129 G N 7.022 115.817 108.800 -0.008 0.000 2.339 129 G HA2 -0.381 nan 3.960 nan 0.000 0.209 129 G HA3 -0.381 nan 3.960 nan 0.000 0.209 129 G C -0.767 174.112 174.900 -0.036 0.000 1.015 129 G CA -0.366 44.723 45.100 -0.018 0.000 0.635 129 G HN 0.986 9.152 8.290 -0.015 0.115 0.499 130 D N 4.501 124.875 120.400 -0.043 0.000 2.586 130 D HA -0.149 nan 4.640 nan 0.000 0.234 130 D C -0.536 175.712 176.300 -0.087 0.000 1.132 130 D CA 1.688 55.652 54.000 -0.060 0.000 0.860 130 D CB -0.217 40.541 40.800 -0.069 0.000 1.159 130 D HN -0.536 7.743 8.370 -0.031 0.073 0.490 131 R N 0.684 121.145 120.500 -0.065 0.000 2.604 131 R HA 0.883 nan 4.340 nan 0.000 0.287 131 R C -1.307 174.960 176.300 -0.055 0.000 0.970 131 R CA -1.575 54.488 56.100 -0.062 0.000 0.946 131 R CB 2.434 32.716 30.300 -0.031 0.000 1.127 131 R HN -0.304 7.937 8.270 -0.049 0.000 0.473 132 L N 1.281 122.480 121.223 -0.041 0.000 2.319 132 L HA 0.744 nan 4.340 nan 0.000 0.267 132 L C -1.410 175.537 176.870 0.127 0.000 1.011 132 L CA -1.269 53.580 54.840 0.015 0.000 0.818 132 L CB 3.118 45.188 42.059 0.019 0.000 1.316 132 L HN 0.771 8.859 8.230 -0.057 0.108 0.432 133 S N 0.689 116.432 115.700 0.071 0.000 2.536 133 S HA 0.351 nan 4.470 nan 0.000 0.287 133 S C -1.841 172.578 174.600 -0.301 0.000 1.101 133 S CA -0.877 57.333 58.200 0.016 0.000 0.950 133 S CB 2.820 66.028 63.200 0.013 0.000 1.056 133 S HN 0.140 8.449 8.310 -0.002 0.000 0.481 134 A N 3.791 126.347 122.820 -0.441 0.000 2.664 134 A HA 0.425 nan 4.320 nan 0.000 0.338 134 A C -1.310 176.308 177.584 0.056 0.000 1.280 134 A CA -1.163 50.536 52.037 -0.563 0.000 0.809 134 A CB 0.299 18.510 19.000 -1.315 0.000 1.114 134 A HN 0.334 8.437 8.150 -0.078 0.000 0.479 135 E N 3.496 123.716 120.200 0.034 0.000 2.214 135 E HA 0.437 nan 4.350 nan 0.000 0.274 135 E C -1.273 175.436 176.600 0.182 0.000 0.977 135 E CA -1.658 54.803 56.400 0.101 0.000 0.827 135 E CB 2.184 31.913 29.700 0.048 0.000 1.130 135 E HN 0.374 8.695 8.360 -0.065 0.000 0.394 136 I N -3.720 116.954 120.570 0.172 0.000 3.206 136 I HA 0.610 nan 4.170 nan 0.000 0.313 136 I C -1.081 175.129 176.117 0.156 0.000 1.103 136 I CA -2.166 59.284 61.300 0.251 0.000 0.985 136 I CB 3.734 41.942 38.000 0.345 0.000 1.240 136 I HN -0.054 8.227 8.210 0.118 0.000 0.464 137 N N 0.512 119.291 118.700 0.132 0.000 2.348 137 N HA -0.044 nan 4.740 nan 0.000 0.183 137 N C 0.005 175.535 175.510 0.033 0.000 1.094 137 N CA 0.444 53.524 53.050 0.051 0.000 0.885 137 N CB 1.285 39.778 38.487 0.010 0.000 1.065 137 N HN 0.196 8.673 8.380 0.161 0.000 0.472 138 R N 0.594 121.135 120.500 0.069 0.000 2.587 138 R HA 0.532 nan 4.340 nan 0.000 0.283 138 R C -1.344 175.046 176.300 0.149 0.000 1.472 138 R CA -3.482 52.650 56.100 0.053 0.000 1.578 138 R CB -0.615 29.738 30.300 0.088 0.000 1.130 138 R HN 0.096 8.438 8.270 0.120 0.000 0.602 139 P HA -0.106 nan 4.420 nan 0.000 0.222 139 P C 0.178 177.490 177.300 0.020 0.000 1.147 139 P CA 1.975 65.119 63.100 0.073 0.000 0.790 139 P CB -0.200 31.517 31.700 0.027 0.000 0.780 140 D N -2.432 117.927 120.400 -0.068 0.000 2.312 140 D HA -0.239 nan 4.640 nan 0.000 0.211 140 D C 0.282 176.505 176.300 -0.128 0.000 0.964 140 D CA 1.983 55.890 54.000 -0.156 0.000 0.877 140 D CB -1.101 39.529 40.800 -0.283 0.000 0.924 140 D HN 0.412 8.694 8.370 -0.094 0.032 0.515 141 Y N -2.437 117.884 120.300 0.035 0.000 2.458 141 Y HA 0.060 nan 4.550 nan 0.000 0.256 141 Y C -0.916 175.020 175.900 0.061 0.000 1.159 141 Y CA -1.243 56.880 58.100 0.038 0.000 1.261 141 Y CB 1.321 39.885 38.460 0.173 0.000 1.119 141 Y HN -0.310 7.878 8.280 0.135 0.173 0.524 142 L N 0.845 122.154 121.223 0.145 0.000 2.559 142 L HA -0.225 nan 4.340 nan 0.000 0.274 142 L C -0.510 176.141 176.870 -0.365 0.000 1.205 142 L CA 1.018 55.803 54.840 -0.092 0.000 0.907 142 L CB 0.298 42.294 42.059 -0.105 0.000 1.153 142 L HN -0.877 7.249 8.230 0.128 0.181 0.490 143 D N 6.888 127.102 120.400 -0.311 0.000 2.460 143 D HA 0.156 nan 4.640 nan 0.000 0.268 143 D C -0.901 175.265 176.300 -0.224 0.000 1.153 143 D CA -1.835 51.977 54.000 -0.313 0.000 0.929 143 D CB -0.361 40.375 40.800 -0.106 0.000 1.015 143 D HN 0.317 8.543 8.370 -0.241 0.000 0.502 144 F N 0.724 120.659 119.950 -0.024 0.000 2.819 144 F HA 0.295 nan 4.527 nan 0.000 0.294 144 F C -0.390 175.417 175.800 0.012 0.000 1.166 144 F CA -3.033 54.961 58.000 -0.010 0.000 1.374 144 F CB -1.796 37.184 39.000 -0.035 0.000 0.956 144 F HN -0.600 6.877 8.300 -1.371 0.000 0.509 145 A N -0.657 122.208 122.820 0.074 0.000 1.958 145 A HA -0.303 nan 4.320 nan 0.000 0.221 145 A C -0.828 176.832 177.584 0.127 0.000 1.178 145 A CA 2.333 54.424 52.037 0.090 0.000 0.642 145 A CB -0.168 18.847 19.000 0.025 0.000 0.816 145 A HN -0.412 7.821 8.150 -0.053 -0.115 0.453 146 E N -5.108 115.168 120.200 0.127 0.000 2.394 146 E HA 0.120 nan 4.350 nan 0.000 0.266 146 E C -1.938 174.736 176.600 0.123 0.000 1.065 146 E CA -0.992 55.474 56.400 0.109 0.000 0.885 146 E CB 1.221 30.965 29.700 0.073 0.000 1.659 146 E HN -0.633 7.775 8.360 0.131 0.030 0.462 147 S N -1.335 114.427 115.700 0.103 0.000 3.319 147 S HA -0.325 nan 4.470 nan 0.000 0.619 147 S C 0.498 175.192 174.600 0.157 0.000 2.833 147 S CA 1.209 59.475 58.200 0.111 0.000 3.997 147 S CB -0.142 63.115 63.200 0.096 0.000 0.417 147 S HN 0.154 8.515 8.310 0.086 0.000 1.244 148 G N 0.351 109.262 108.800 0.185 0.000 4.373 148 G HA2 0.293 nan 3.960 nan 0.000 0.337 148 G HA3 0.293 nan 3.960 nan 0.000 0.337 148 G C -1.548 173.586 174.900 0.390 0.000 1.442 148 G CA -0.358 44.914 45.100 0.286 0.000 1.150 148 G HN 0.119 8.505 8.290 0.159 0.000 0.517 149 Q N 0.422 120.408 119.800 0.311 0.000 2.297 149 Q HA 0.085 nan 4.340 nan 0.000 0.203 149 Q C -0.963 175.132 176.000 0.158 0.000 0.931 149 Q CA 0.573 56.513 55.803 0.227 0.000 0.885 149 Q CB 1.314 30.134 28.738 0.137 0.000 0.991 149 Q HN -0.263 8.171 8.270 0.275 0.000 0.498 150 V N -1.752 118.296 119.914 0.224 0.000 2.443 150 V HA 0.385 nan 4.120 nan 0.000 0.293 150 V C -1.813 174.523 176.094 0.404 0.000 1.021 150 V CA -1.778 60.612 62.300 0.149 0.000 0.848 150 V CB 0.546 32.448 31.823 0.132 0.000 0.998 150 V HN -0.584 7.787 8.190 0.302 0.000 0.424 151 Y N 1.588 122.112 120.300 0.374 0.000 2.689 151 Y HA 0.982 nan 4.550 nan 0.000 0.333 151 Y C -2.700 173.202 175.900 0.003 0.000 1.190 151 Y CA -3.082 55.144 58.100 0.211 0.000 1.063 151 Y CB 3.046 41.596 38.460 0.150 0.000 1.294 151 Y HN 0.151 8.309 8.280 -0.203 0.000 0.466 152 F N -0.827 118.914 119.950 -0.349 0.000 2.656 152 F HA 0.265 nan 4.527 nan 0.000 0.326 152 F C -2.695 172.693 175.800 -0.687 0.000 1.109 152 F CA -0.388 57.171 58.000 -0.735 0.000 1.086 152 F CB 3.355 41.397 39.000 -1.596 0.000 1.324 152 F HN 0.298 8.484 8.300 -0.189 0.000 0.511 153 G N 4.614 112.827 108.800 -0.979 0.000 2.682 153 G HA2 0.853 nan 3.960 nan 0.000 0.290 153 G HA3 0.853 nan 3.960 nan 0.000 0.290 153 G C -3.462 170.948 174.900 -0.816 0.000 1.425 153 G CA -0.600 43.971 45.100 -0.881 0.000 0.807 153 G HN 0.390 8.060 8.290 -1.033 0.000 0.482 154 I N -5.480 114.876 120.570 -0.357 0.000 3.102 154 I HA 1.124 nan 4.170 nan 0.000 0.310 154 I C -2.822 173.379 176.117 0.141 0.000 1.246 154 I CA -2.012 59.236 61.300 -0.086 0.000 0.979 154 I CB 4.276 42.152 38.000 -0.206 0.000 1.267 154 I HN 0.121 8.175 8.210 -0.260 0.000 0.451 155 I N 0.306 121.066 120.570 0.316 0.000 2.710 155 I HA 0.427 nan 4.170 nan 0.000 0.290 155 I C -2.405 173.834 176.117 0.203 0.000 1.318 155 I CA -1.056 60.404 61.300 0.267 0.000 1.045 155 I CB 4.235 42.341 38.000 0.176 0.000 1.307 155 I HN -0.005 8.436 8.210 0.385 0.000 0.424 156 A N 7.811 130.633 122.820 0.004 0.000 2.522 156 A HA 0.323 nan 4.320 nan 0.000 0.256 156 A C -1.640 175.804 177.584 -0.233 0.000 1.086 156 A CA 0.510 52.281 52.037 -0.443 0.000 0.763 156 A CB -0.194 18.572 19.000 -0.390 0.000 1.024 156 A HN 0.457 8.665 8.150 0.097 0.000 0.502 157 L N 0.000 121.070 121.223 -0.254 0.000 2.949 157 L HA 0.000 nan 4.340 nan 0.000 0.249 157 L CA 0.000 54.763 54.840 -0.129 0.000 0.813 157 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 157 L HN 0.000 7.887 8.230 -0.388 0.111 0.502