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 1gu0_1_I DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.309 176.300 0.015 0.000 0.893 2 R CA 0.000 56.108 56.100 0.013 0.000 0.921 2 R CB 0.000 30.310 30.300 0.016 0.000 0.687 3 S N 1.582 117.289 115.700 0.012 0.000 2.655 3 S HA 0.268 4.739 4.470 0.002 0.000 0.265 3 S C 1.073 175.683 174.600 0.016 0.000 1.240 3 S CA -0.676 57.533 58.200 0.015 0.000 0.986 3 S CB 0.829 64.038 63.200 0.015 0.000 0.985 3 S HN 0.486 nan 8.310 nan 0.000 0.562 4 L N 0.885 122.122 121.223 0.024 0.000 2.275 4 L HA 0.130 4.471 4.340 0.002 0.000 0.215 4 L C 2.641 179.525 176.870 0.023 0.000 1.119 4 L CA 1.885 56.742 54.840 0.029 0.000 0.790 4 L CB -1.218 40.869 42.059 0.047 0.000 0.919 4 L HN 0.951 nan 8.230 nan 0.000 0.443 5 A N -1.173 121.659 122.820 0.019 0.000 2.021 5 A HA -0.079 4.242 4.320 0.002 0.000 0.216 5 A C 2.024 179.609 177.584 0.000 0.000 1.163 5 A CA 1.172 53.216 52.037 0.012 0.000 0.676 5 A CB -0.523 18.485 19.000 0.014 0.000 0.818 5 A HN 0.528 nan 8.150 nan 0.000 0.453 6 N N -0.631 118.068 118.700 -0.002 0.000 2.376 6 N HA 0.307 5.048 4.740 0.002 0.000 0.177 6 N C 0.210 175.701 175.510 -0.031 0.000 1.024 6 N CA 0.541 53.583 53.050 -0.013 0.000 0.893 6 N CB 0.138 38.621 38.487 -0.008 0.000 0.980 6 N HN 0.473 nan 8.380 nan 0.000 0.439 7 A N 0.450 123.250 122.820 -0.034 0.000 2.589 7 A HA 0.461 4.782 4.320 0.002 0.000 0.296 7 A C -2.786 174.764 177.584 -0.056 0.000 1.062 7 A CA -1.223 50.769 52.037 -0.075 0.000 0.686 7 A CB 1.170 20.119 19.000 -0.085 0.000 1.282 7 A HN -0.187 nan 8.150 nan 0.000 0.404 8 P HA 0.409 nan 4.420 nan 0.000 0.274 8 P C -0.547 176.802 177.300 0.081 0.000 1.237 8 P CA -0.047 63.049 63.100 -0.007 0.000 0.793 8 P CB 0.455 32.151 31.700 -0.008 0.000 0.977 9 I N 1.617 122.253 120.570 0.110 0.000 2.416 9 I HA 0.166 4.337 4.170 0.002 0.000 0.288 9 I C 0.962 177.177 176.117 0.163 0.000 1.051 9 I CA -0.552 60.825 61.300 0.128 0.000 1.375 9 I CB 0.512 38.567 38.000 0.091 0.000 1.407 9 I HN 0.258 nan 8.210 nan 0.000 0.516 10 M N 8.396 128.074 119.600 0.131 0.000 2.120 10 M HA 0.352 4.833 4.480 0.002 0.000 0.354 10 M C -0.847 175.441 176.300 -0.020 0.000 1.287 10 M CA 0.142 55.438 55.300 -0.007 0.000 1.103 10 M CB 0.243 32.706 32.600 -0.228 0.000 1.623 10 M HN 0.270 nan 8.290 nan 0.000 0.471 11 I N 7.615 128.162 120.570 -0.038 0.000 2.354 11 I HA 0.322 4.493 4.170 0.002 0.000 0.286 11 I C -0.884 175.089 176.117 -0.240 0.000 1.007 11 I CA -0.365 60.892 61.300 -0.072 0.000 1.167 11 I CB 0.266 38.282 38.000 0.027 0.000 1.320 11 I HN 0.683 nan 8.210 nan 0.000 0.458 12 L N 6.712 127.848 121.223 -0.146 0.000 2.307 12 L HA 0.503 4.844 4.340 0.002 0.000 0.284 12 L C -0.008 176.811 176.870 -0.084 0.000 1.023 12 L CA -0.456 54.327 54.840 -0.094 0.000 0.810 12 L CB 1.550 43.620 42.059 0.018 0.000 1.231 12 L HN 0.521 nan 8.230 nan 0.000 0.423 13 N N 2.036 120.695 118.700 -0.069 0.000 2.354 13 N HA 0.349 5.090 4.740 0.002 0.000 0.287 13 N C -0.035 175.494 175.510 0.032 0.000 1.016 13 N CA -0.299 52.735 53.050 -0.027 0.000 0.871 13 N CB 2.695 41.141 38.487 -0.069 0.000 1.299 13 N HN 0.745 nan 8.380 nan 0.000 0.482 14 G N 1.742 110.553 108.800 0.018 0.000 2.516 14 G HA2 0.242 4.203 3.960 0.002 0.000 0.276 14 G HA3 0.242 4.203 3.960 0.002 0.000 0.276 14 G C -2.420 172.449 174.900 -0.052 0.000 1.390 14 G CA -0.686 44.420 45.100 0.010 0.000 1.050 14 G HN 0.285 nan 8.290 nan 0.000 0.519 15 P HA 0.069 nan 4.420 nan 0.000 0.268 15 P C -0.186 177.028 177.300 -0.145 0.000 1.205 15 P CA 0.121 63.097 63.100 -0.206 0.000 0.771 15 P CB 0.814 32.251 31.700 -0.438 0.000 0.858 16 N N 0.189 118.826 118.700 -0.104 0.000 2.972 16 N HA -0.155 4.586 4.740 0.002 0.000 0.225 16 N C 0.928 176.410 175.510 -0.047 0.000 0.883 16 N CA 0.899 53.903 53.050 -0.077 0.000 1.010 16 N CB -1.694 36.740 38.487 -0.088 0.000 1.052 16 N HN 0.406 nan 8.380 nan 0.000 0.598 17 L N 1.812 123.021 121.223 -0.024 0.000 2.478 17 L HA -0.011 4.330 4.340 0.002 0.000 0.223 17 L C 2.071 178.954 176.870 0.022 0.000 1.140 17 L CA 0.857 55.702 54.840 0.008 0.000 0.842 17 L CB -0.376 41.705 42.059 0.036 0.000 0.953 17 L HN 0.297 nan 8.230 nan 0.000 0.452 18 N N 1.180 119.891 118.700 0.017 0.000 2.205 18 N HA -0.218 4.523 4.740 0.002 0.000 0.186 18 N C 1.477 176.993 175.510 0.010 0.000 1.015 18 N CA 1.412 54.477 53.050 0.026 0.000 0.862 18 N CB -0.469 38.032 38.487 0.024 0.000 0.986 18 N HN 0.407 nan 8.380 nan 0.000 0.429 19 L N 0.238 121.455 121.223 -0.011 0.000 2.612 19 L HA 0.222 4.563 4.340 0.002 0.000 0.230 19 L C 0.412 177.266 176.870 -0.027 0.000 1.140 19 L CA -0.594 54.232 54.840 -0.024 0.000 0.896 19 L CB -0.286 41.746 42.059 -0.045 0.000 1.065 19 L HN 0.062 nan 8.230 nan 0.000 0.447 20 L N 1.325 122.542 121.223 -0.010 0.000 2.601 20 L HA 0.104 4.445 4.340 0.002 0.000 0.277 20 L C 1.317 178.189 176.870 0.002 0.000 1.219 20 L CA 1.365 56.204 54.840 -0.003 0.000 0.915 20 L CB 0.246 42.317 42.059 0.020 0.000 1.160 20 L HN 0.359 nan 8.230 nan 0.000 0.494 21 G N 3.100 111.907 108.800 0.012 0.000 2.148 21 G HA2 -0.319 3.642 3.960 0.002 0.000 0.254 21 G HA3 -0.319 3.642 3.960 0.002 0.000 0.254 21 G C 0.659 175.573 174.900 0.023 0.000 0.981 21 G CA 0.681 45.798 45.100 0.029 0.000 0.670 21 G HN 0.684 nan 8.290 nan 0.000 0.528 22 Q N -1.344 118.459 119.800 0.006 0.000 2.171 22 Q HA 0.333 4.674 4.340 0.002 0.000 0.218 22 Q C 2.198 178.200 176.000 0.004 0.000 0.822 22 Q CA -0.385 55.421 55.803 0.005 0.000 0.987 22 Q CB 0.726 29.461 28.738 -0.004 0.000 1.144 22 Q HN 0.543 nan 8.270 nan 0.000 0.494 23 R N 0.752 121.255 120.500 0.006 0.000 1.909 23 R HA 0.158 4.499 4.340 0.002 0.000 0.181 23 R C 0.803 177.150 176.300 0.078 0.000 1.604 23 R CA 1.168 57.273 56.100 0.010 0.000 1.298 23 R CB 0.052 30.302 30.300 -0.082 0.000 0.937 23 R HN 0.010 nan 8.270 nan 0.000 0.490 24 Q N 1.937 121.846 119.800 0.182 0.000 2.644 24 Q HA 0.304 4.645 4.340 0.002 0.000 0.245 24 Q C -2.520 173.572 176.000 0.154 0.000 1.064 24 Q CA -2.077 53.835 55.803 0.181 0.000 0.860 24 Q CB 0.915 29.795 28.738 0.237 0.000 1.145 24 Q HN 0.180 nan 8.270 nan 0.000 0.515 25 P HA 0.363 nan 4.420 nan 0.000 0.258 25 P C 0.524 177.847 177.300 0.037 0.000 1.563 25 P CA 1.606 64.744 63.100 0.064 0.000 1.241 25 P CB 0.330 32.056 31.700 0.043 0.000 1.811 26 E N 0.464 120.678 120.200 0.023 0.000 1.603 26 E HA 0.005 4.356 4.350 0.002 0.000 0.238 26 E C 1.310 177.873 176.600 -0.062 0.000 1.062 26 E CA 0.517 56.910 56.400 -0.011 0.000 1.490 26 E CB -1.236 28.462 29.700 -0.004 0.000 4.197 26 E HN 0.111 nan 8.360 nan 0.000 0.849 27 I N -0.114 120.388 120.570 -0.114 0.000 2.927 27 I HA 0.643 4.814 4.170 0.002 0.000 0.268 27 I C 1.451 177.231 176.117 -0.562 0.000 1.153 27 I CA 0.937 62.037 61.300 -0.335 0.000 1.459 27 I CB -0.302 37.452 38.000 -0.409 0.000 1.149 27 I HN 0.418 nan 8.210 nan 0.000 0.443 28 Y N 0.578 120.884 120.300 0.010 0.000 2.488 28 Y HA 0.689 5.240 4.550 0.002 0.000 0.325 28 Y C 1.275 177.181 175.900 0.011 0.000 1.204 28 Y CA -0.966 57.142 58.100 0.012 0.000 1.229 28 Y CB 0.595 39.064 38.460 0.014 0.000 1.274 28 Y HN 0.274 nan 8.280 nan 0.000 0.493 29 G N -0.288 108.619 108.800 0.177 0.000 2.590 29 G HA2 0.186 4.147 3.960 0.002 0.000 0.276 29 G HA3 0.186 4.147 3.960 0.002 0.000 0.276 29 G C 0.732 175.681 174.900 0.081 0.000 1.337 29 G CA 0.262 45.419 45.100 0.095 0.000 1.030 29 G HN 0.593 nan 8.290 nan 0.000 0.534 30 S N -1.461 114.268 115.700 0.047 0.000 2.554 30 S HA 0.119 4.590 4.470 0.002 0.000 0.227 30 S C 0.519 175.130 174.600 0.018 0.000 1.050 30 S CA -0.154 58.065 58.200 0.032 0.000 0.927 30 S CB -0.132 63.079 63.200 0.019 0.000 0.859 30 S HN 0.568 nan 8.310 nan 0.000 0.494 31 D N 3.161 123.570 120.400 0.015 0.000 2.455 31 D HA 0.149 4.790 4.640 0.002 0.000 0.241 31 D C 0.463 176.760 176.300 -0.005 0.000 1.138 31 D CA 0.672 54.669 54.000 -0.005 0.000 0.877 31 D CB 1.259 42.052 40.800 -0.011 0.000 1.187 31 D HN 0.483 nan 8.370 nan 0.000 0.451 32 T N -1.139 113.400 114.554 -0.024 0.000 2.937 32 T HA 0.206 4.557 4.350 0.002 0.000 0.283 32 T C 1.182 175.858 174.700 -0.039 0.000 1.012 32 T CA -0.910 61.177 62.100 -0.021 0.000 0.997 32 T CB 1.214 70.068 68.868 -0.024 0.000 1.136 32 T HN 0.065 nan 8.240 nan 0.000 0.551 33 L N 1.001 122.219 121.223 -0.009 0.000 2.127 33 L HA 0.066 4.407 4.340 0.002 0.000 0.211 33 L C 2.734 179.551 176.870 -0.087 0.000 1.089 33 L CA 2.181 57.034 54.840 0.022 0.000 0.757 33 L CB -1.405 40.726 42.059 0.120 0.000 0.899 33 L HN 0.962 nan 8.230 nan 0.000 0.434 34 A N -1.314 121.444 122.820 -0.102 0.000 1.930 34 A HA -0.169 4.152 4.320 0.002 0.000 0.217 34 A C 1.993 179.454 177.584 -0.206 0.000 1.175 34 A CA 1.608 53.541 52.037 -0.172 0.000 0.627 34 A CB -0.503 18.434 19.000 -0.104 0.000 0.815 34 A HN 0.454 nan 8.150 nan 0.000 0.443 35 D N -0.071 120.240 120.400 -0.148 0.000 2.117 35 D HA -0.098 4.543 4.640 0.002 0.000 0.198 35 D C 2.125 178.311 176.300 -0.189 0.000 0.982 35 D CA 1.452 55.370 54.000 -0.138 0.000 0.828 35 D CB -0.372 40.375 40.800 -0.089 0.000 0.967 35 D HN 0.220 nan 8.370 nan 0.000 0.464 36 V N 1.430 121.208 119.914 -0.226 0.000 2.287 36 V HA -0.250 3.871 4.120 0.002 0.000 0.248 36 V C 2.529 178.386 176.094 -0.395 0.000 1.053 36 V CA 1.946 64.062 62.300 -0.307 0.000 1.027 36 V CB -0.546 31.035 31.823 -0.403 0.000 0.646 36 V HN 0.239 nan 8.190 nan 0.000 0.447 37 E N 0.322 120.093 120.200 -0.715 0.000 2.118 37 E HA -0.264 4.087 4.350 0.002 0.000 0.195 37 E C 2.171 178.504 176.600 -0.445 0.000 0.992 37 E CA 1.535 57.313 56.400 -1.037 0.000 0.804 37 E CB -0.238 28.581 29.700 -1.468 0.000 0.741 37 E HN 0.579 nan 8.360 nan 0.000 0.458 38 A N 0.962 123.594 122.820 -0.313 0.000 1.898 38 A HA -0.117 4.204 4.320 0.002 0.000 0.216 38 A C 2.212 179.721 177.584 -0.124 0.000 1.181 38 A CA 1.028 52.955 52.037 -0.183 0.000 0.620 38 A CB -0.606 18.310 19.000 -0.141 0.000 0.819 38 A HN 0.324 nan 8.150 nan 0.000 0.442 39 L N -0.775 120.375 121.223 -0.121 0.000 2.042 39 L HA -0.279 4.062 4.340 0.002 0.000 0.210 39 L C 2.714 179.568 176.870 -0.027 0.000 1.076 39 L CA 1.437 56.238 54.840 -0.065 0.000 0.749 39 L CB -0.656 41.362 42.059 -0.068 0.000 0.893 39 L HN 0.502 nan 8.230 nan 0.000 0.432 40 C N -1.350 117.928 119.300 -0.037 0.000 2.446 40 C HA -0.097 4.364 4.460 0.002 0.000 0.277 40 C C 2.805 177.814 174.990 0.030 0.000 1.275 40 C CA 0.250 59.291 59.018 0.039 0.000 1.727 40 C CB -0.414 27.390 27.740 0.108 0.000 2.010 40 C HN 0.334 nan 8.230 nan 0.000 0.486 41 V N 1.524 121.424 119.914 -0.023 0.000 2.287 41 V HA -0.269 3.852 4.120 0.002 0.000 0.248 41 V C 2.548 178.646 176.094 0.006 0.000 1.053 41 V CA 2.320 64.612 62.300 -0.014 0.000 1.027 41 V CB -0.722 31.069 31.823 -0.053 0.000 0.646 41 V HN 0.605 nan 8.190 nan 0.000 0.447 42 K N 0.363 120.761 120.400 -0.004 0.000 2.063 42 K HA -0.198 4.123 4.320 0.002 0.000 0.208 42 K C 2.150 178.776 176.600 0.044 0.000 1.048 42 K CA 1.749 58.042 56.287 0.009 0.000 0.928 42 K CB -0.352 32.146 32.500 -0.003 0.000 0.713 42 K HN 0.411 nan 8.250 nan 0.000 0.442 43 A N 0.987 123.848 122.820 0.068 0.000 1.898 43 A HA -0.040 4.281 4.320 0.002 0.000 0.216 43 A C 2.347 180.042 177.584 0.185 0.000 1.181 43 A CA 1.727 53.843 52.037 0.131 0.000 0.620 43 A CB -0.795 18.279 19.000 0.123 0.000 0.819 43 A HN 0.504 nan 8.150 nan 0.000 0.442 44 A N -0.148 122.748 122.820 0.127 0.000 1.933 44 A HA 0.190 4.511 4.320 0.002 0.000 0.218 44 A C 2.472 180.127 177.584 0.119 0.000 1.175 44 A CA 1.946 54.061 52.037 0.130 0.000 0.628 44 A CB -0.928 18.126 19.000 0.089 0.000 0.814 44 A HN 1.012 nan 8.150 nan 0.000 0.444 45 A N 0.040 122.902 122.820 0.070 0.000 1.902 45 A HA 0.147 4.468 4.320 0.002 0.000 0.217 45 A C 2.468 180.060 177.584 0.014 0.000 1.181 45 A CA 1.983 54.041 52.037 0.036 0.000 0.623 45 A CB -1.055 17.953 19.000 0.014 0.000 0.818 45 A HN 1.151 nan 8.150 nan 0.000 0.443 46 A N -1.561 121.257 122.820 -0.003 0.000 2.084 46 A HA -0.198 4.123 4.320 0.002 0.000 0.221 46 A C 1.709 179.116 177.584 -0.295 0.000 1.161 46 A CA 1.577 53.539 52.037 -0.124 0.000 0.653 46 A CB -0.718 18.206 19.000 -0.127 0.000 0.802 46 A HN 0.700 nan 8.150 nan 0.000 0.457 47 H N -1.837 117.246 119.070 0.022 0.000 2.592 47 H HA 0.297 4.854 4.556 0.002 0.000 0.279 47 H C 1.360 176.698 175.328 0.017 0.000 1.089 47 H CA 0.389 56.450 56.048 0.022 0.000 1.150 47 H CB 0.133 29.912 29.762 0.029 0.000 1.575 47 H HN 0.605 nan 8.280 nan 0.000 0.547 48 G N 1.224 110.064 108.800 0.066 0.000 2.198 48 G HA2 -0.215 3.746 3.960 0.002 0.000 0.257 48 G HA3 -0.215 3.746 3.960 0.002 0.000 0.257 48 G C 0.524 175.458 174.900 0.056 0.000 1.042 48 G CA 0.351 45.478 45.100 0.045 0.000 0.791 48 G HN 0.713 nan 8.290 nan 0.000 0.502 49 G N -1.586 107.257 108.800 0.072 0.000 3.140 49 G HA2 1.007 4.968 3.960 0.002 0.000 0.271 49 G HA3 1.007 4.968 3.960 0.002 0.000 0.271 49 G C -0.113 174.814 174.900 0.044 0.000 1.370 49 G CA 0.581 45.715 45.100 0.055 0.000 1.014 49 G HN 1.345 nan 8.290 nan 0.000 0.541 50 T N -2.841 111.735 114.554 0.037 0.000 2.907 50 T HA 0.753 5.104 4.350 0.002 0.000 0.290 50 T C -0.228 174.505 174.700 0.054 0.000 1.066 50 T CA -0.301 61.819 62.100 0.034 0.000 1.012 50 T CB 1.374 70.250 68.868 0.014 0.000 1.184 50 T HN 1.529 nan 8.240 nan 0.000 0.522 51 V N -1.628 118.324 119.914 0.064 0.000 3.046 51 V HA 0.855 4.976 4.120 0.002 0.000 0.316 51 V C -1.486 174.671 176.094 0.106 0.000 1.104 51 V CA -0.896 61.466 62.300 0.102 0.000 1.006 51 V CB 1.969 33.873 31.823 0.135 0.000 1.058 51 V HN 1.031 nan 8.190 nan 0.000 0.440 52 D N 1.521 122.003 120.400 0.136 0.000 2.389 52 D HA 0.347 4.988 4.640 0.002 0.000 0.256 52 D C -1.674 174.678 176.300 0.086 0.000 1.239 52 D CA -0.218 53.846 54.000 0.107 0.000 0.925 52 D CB 1.250 42.152 40.800 0.171 0.000 1.145 52 D HN 0.566 nan 8.370 nan 0.000 0.542 53 F N 4.104 124.011 119.950 -0.072 0.000 2.404 53 F HA 0.525 5.052 4.527 0.001 0.000 0.354 53 F C -0.178 175.550 175.800 -0.120 0.000 1.122 53 F CA -0.356 57.601 58.000 -0.072 0.000 1.080 53 F CB 0.608 39.579 39.000 -0.049 0.000 1.131 53 F HN 0.161 nan 8.300 nan 0.000 0.471 54 R N 4.081 124.360 120.500 -0.369 0.000 2.808 54 R HA 0.485 4.826 4.340 0.002 0.000 0.272 54 R C -1.549 174.673 176.300 -0.131 0.000 0.995 54 R CA -1.226 54.701 56.100 -0.288 0.000 0.917 54 R CB 2.347 32.218 30.300 -0.715 0.000 1.217 54 R HN 0.512 nan 8.270 nan 0.000 0.471 55 Q N 1.503 121.397 119.800 0.158 0.000 2.284 55 Q HA 0.432 4.773 4.340 0.002 0.000 0.269 55 Q C -1.853 174.340 176.000 0.321 0.000 1.026 55 Q CA -0.232 55.686 55.803 0.192 0.000 0.831 55 Q CB 2.671 31.474 28.738 0.108 0.000 1.322 55 Q HN 0.645 nan 8.270 nan 0.000 0.419 56 S N 2.716 118.541 115.700 0.209 0.000 2.556 56 S HA 0.513 4.984 4.470 0.002 0.000 0.271 56 S C -0.462 174.151 174.600 0.022 0.000 1.135 56 S CA -0.455 57.803 58.200 0.096 0.000 0.858 56 S CB 1.093 64.218 63.200 -0.125 0.000 1.114 56 S HN 0.679 nan 8.310 nan 0.000 0.468 57 N N 1.339 120.004 118.700 -0.059 0.000 2.299 57 N HA 0.123 4.864 4.740 0.002 0.000 0.187 57 N C -0.614 174.811 175.510 -0.142 0.000 1.099 57 N CA 0.357 53.300 53.050 -0.178 0.000 0.867 57 N CB 0.041 38.335 38.487 -0.323 0.000 0.974 57 N HN 0.590 nan 8.380 nan 0.000 0.477 58 H N 0.517 119.610 119.070 0.038 0.000 2.504 58 H HA 0.106 4.663 4.556 0.001 0.000 0.322 58 H C 0.863 176.137 175.328 -0.091 0.000 1.055 58 H CA -0.228 55.820 56.048 -0.001 0.000 1.231 58 H CB 2.246 31.936 29.762 -0.119 0.000 1.417 58 H HN 0.191 nan 8.280 nan 0.000 0.472 59 E N 3.270 123.409 120.200 -0.101 0.000 2.070 59 E HA -0.151 4.200 4.350 0.002 0.000 0.197 59 E C 1.942 178.354 176.600 -0.313 0.000 1.004 59 E CA 1.446 57.538 56.400 -0.512 0.000 0.805 59 E CB -0.164 29.069 29.700 -0.779 0.000 0.744 59 E HN 0.887 nan 8.360 nan 0.000 0.451 60 G N 0.244 108.903 108.800 -0.235 0.000 2.534 60 G HA2 -0.254 3.707 3.960 0.002 0.000 0.217 60 G HA3 -0.254 3.707 3.960 0.002 0.000 0.217 60 G C 1.340 176.061 174.900 -0.298 0.000 1.128 60 G CA 0.685 45.646 45.100 -0.231 0.000 0.784 60 G HN 0.419 nan 8.290 nan 0.000 0.542 61 E N -0.037 119.946 120.200 -0.361 0.000 2.086 61 E HA 0.044 4.395 4.350 0.002 0.000 0.190 61 E C 2.355 178.478 176.600 -0.794 0.000 0.975 61 E CA 0.015 56.040 56.400 -0.625 0.000 0.813 61 E CB -0.169 29.114 29.700 -0.695 0.000 0.768 61 E HN 0.381 nan 8.360 nan 0.000 0.457 62 L N 0.659 121.570 121.223 -0.521 0.000 2.079 62 L HA -0.197 4.144 4.340 0.002 0.000 0.210 62 L C 2.530 179.274 176.870 -0.211 0.000 1.081 62 L CA 0.800 55.482 54.840 -0.264 0.000 0.752 62 L CB -0.354 41.642 42.059 -0.106 0.000 0.896 62 L HN 0.125 nan 8.230 nan 0.000 0.433 63 V N -0.207 119.535 119.914 -0.287 0.000 2.255 63 V HA -0.334 3.787 4.120 0.002 0.000 0.247 63 V C 2.140 177.918 176.094 -0.526 0.000 1.051 63 V CA 2.091 64.177 62.300 -0.356 0.000 1.018 63 V CB -0.522 31.107 31.823 -0.324 0.000 0.641 63 V HN 0.451 nan 8.190 nan 0.000 0.445 64 D N -1.255 118.905 120.400 -0.400 0.000 2.149 64 D HA -0.187 4.454 4.640 0.002 0.000 0.198 64 D C 1.901 178.208 176.300 0.011 0.000 0.990 64 D CA 1.191 55.051 54.000 -0.234 0.000 0.839 64 D CB -0.212 40.478 40.800 -0.183 0.000 0.948 64 D HN 0.545 nan 8.370 nan 0.000 0.460 65 W N 0.728 121.934 121.300 -0.157 0.000 2.476 65 W HA 0.181 4.842 4.660 0.002 0.000 0.281 65 W C 2.295 178.731 176.519 -0.138 0.000 1.230 65 W CA -0.338 56.932 57.345 -0.125 0.000 1.287 65 W CB -0.969 28.423 29.460 -0.113 0.000 1.108 65 W HN -0.008 nan 8.180 nan 0.000 0.567 66 I N -0.564 120.046 120.570 0.067 0.000 2.179 66 I HA -0.343 3.828 4.170 0.002 0.000 0.242 66 I C 2.312 178.493 176.117 0.107 0.000 1.088 66 I CA 1.620 62.936 61.300 0.027 0.000 1.357 66 I CB -0.596 37.395 38.000 -0.016 0.000 1.051 66 I HN 0.029 nan 8.210 nan 0.000 0.409 67 H N -0.309 118.788 119.070 0.045 0.000 2.352 67 H HA -0.241 4.316 4.556 0.002 0.000 0.299 67 H C 2.214 177.574 175.328 0.054 0.000 1.097 67 H CA 1.450 57.522 56.048 0.040 0.000 1.311 67 H CB -0.022 29.760 29.762 0.034 0.000 1.377 67 H HN 0.399 nan 8.280 nan 0.000 0.504 68 E N 0.999 121.310 120.200 0.184 0.000 2.051 68 E HA -0.189 4.162 4.350 0.002 0.000 0.192 68 E C 2.458 179.133 176.600 0.125 0.000 0.991 68 E CA 0.838 57.322 56.400 0.140 0.000 0.799 68 E CB -0.073 29.700 29.700 0.121 0.000 0.748 68 E HN 0.463 nan 8.360 nan 0.000 0.449 69 A N 1.489 124.309 122.820 0.000 0.000 1.933 69 A HA -0.202 4.119 4.320 0.002 0.000 0.218 69 A C 2.190 179.848 177.584 0.123 0.000 1.175 69 A CA 1.522 53.531 52.037 -0.047 0.000 0.628 69 A CB -0.605 18.291 19.000 -0.174 0.000 0.814 69 A HN 0.242 nan 8.150 nan 0.000 0.444 70 R N -0.541 120.020 120.500 0.102 0.000 2.127 70 R HA -0.055 4.286 4.340 0.002 0.000 0.238 70 R C 1.500 177.856 176.300 0.093 0.000 1.134 70 R CA 1.518 57.674 56.100 0.093 0.000 0.975 70 R CB -0.233 30.122 30.300 0.092 0.000 0.865 70 R HN 0.556 nan 8.270 nan 0.000 0.447 71 L N -0.778 120.513 121.223 0.113 0.000 2.408 71 L HA 0.113 4.454 4.340 0.002 0.000 0.215 71 L C 1.250 178.180 176.870 0.099 0.000 1.081 71 L CA 0.374 55.268 54.840 0.090 0.000 0.840 71 L CB 0.115 42.221 42.059 0.080 0.000 1.002 71 L HN 0.162 nan 8.230 nan 0.000 0.468 72 N N -1.880 116.931 118.700 0.186 0.000 2.159 72 N HA 0.123 4.864 4.740 0.002 0.000 0.217 72 N C -0.396 175.067 175.510 -0.078 0.000 1.223 72 N CA 0.078 53.186 53.050 0.097 0.000 0.896 72 N CB 1.065 39.628 38.487 0.126 0.000 1.064 72 N HN 0.277 nan 8.380 nan 0.000 0.518 73 H N -1.136 117.942 119.070 0.013 0.000 2.894 73 H HA 0.237 4.794 4.556 0.002 0.000 0.368 73 H C 0.858 176.194 175.328 0.013 0.000 1.181 73 H CA -0.892 55.162 56.048 0.010 0.000 1.146 73 H CB 1.296 31.062 29.762 0.007 0.000 1.839 73 H HN 0.052 nan 8.280 nan 0.000 0.557 74 C N -0.712 118.658 119.300 0.116 0.000 2.799 74 C HA 0.756 5.217 4.460 0.002 0.000 0.267 74 C C 0.943 175.972 174.990 0.067 0.000 1.257 74 C CA 0.380 59.439 59.018 0.068 0.000 1.702 74 C CB -1.125 26.639 27.740 0.040 0.000 1.934 74 C HN 0.921 nan 8.230 nan 0.000 0.594 75 G N -0.121 108.731 108.800 0.086 0.000 2.328 75 G HA2 0.510 4.471 3.960 0.002 0.000 0.295 75 G HA3 0.510 4.471 3.960 0.002 0.000 0.295 75 G C -1.964 172.967 174.900 0.051 0.000 1.413 75 G CA -0.673 44.461 45.100 0.056 0.000 0.817 75 G HN 0.241 nan 8.290 nan 0.000 0.546 76 I N 0.213 120.798 120.570 0.025 0.000 2.499 76 I HA 0.477 4.648 4.170 0.002 0.000 0.288 76 I C -0.564 175.551 176.117 -0.004 0.000 1.048 76 I CA -1.105 60.197 61.300 0.003 0.000 1.062 76 I CB 2.399 40.395 38.000 -0.006 0.000 1.238 76 I HN 0.254 nan 8.210 nan 0.000 0.426 77 V N 7.318 127.228 119.914 -0.007 0.000 2.357 77 V HA 0.479 4.600 4.120 0.002 0.000 0.284 77 V C -0.348 175.709 176.094 -0.062 0.000 1.018 77 V CA -0.505 61.780 62.300 -0.025 0.000 0.841 77 V CB 1.921 33.754 31.823 0.016 0.000 0.991 77 V HN 0.515 nan 8.190 nan 0.000 0.437 78 I N 4.802 125.308 120.570 -0.107 0.000 2.498 78 I HA 0.549 4.720 4.170 0.002 0.000 0.290 78 I C -0.763 175.225 176.117 -0.215 0.000 1.032 78 I CA -0.493 60.734 61.300 -0.121 0.000 1.073 78 I CB 1.878 39.835 38.000 -0.071 0.000 1.251 78 I HN 0.586 nan 8.210 nan 0.000 0.426 79 N N 9.136 127.717 118.700 -0.198 0.000 2.699 79 N HA 0.442 5.183 4.740 0.002 0.000 0.232 79 N C -2.320 173.107 175.510 -0.138 0.000 1.027 79 N CA -2.484 50.414 53.050 -0.253 0.000 0.920 79 N CB 1.369 39.739 38.487 -0.195 0.000 1.148 79 N HN 0.330 nan 8.380 nan 0.000 0.509 80 P HA 0.147 nan 4.420 nan 0.000 0.245 80 P C 0.570 177.860 177.300 -0.016 0.000 1.206 80 P CA 0.403 63.489 63.100 -0.023 0.000 0.781 80 P CB 0.220 31.923 31.700 0.005 0.000 0.994 81 A N 0.985 123.791 122.820 -0.023 0.000 5.481 81 A HA -0.322 3.999 4.320 0.002 0.000 0.318 81 A C 2.061 179.614 177.584 -0.052 0.000 1.837 81 A CA 2.128 54.165 52.037 -0.001 0.000 0.717 81 A CB -2.119 16.852 19.000 -0.049 0.000 1.349 81 A HN 0.284 nan 8.150 nan 0.000 0.388 82 A N -3.164 119.602 122.820 -0.089 0.000 1.972 82 A HA 0.109 4.430 4.320 0.002 0.000 0.219 82 A C 1.781 179.384 177.584 0.031 0.000 1.169 82 A CA 2.404 54.439 52.037 -0.003 0.000 0.635 82 A CB -0.691 18.274 19.000 -0.058 0.000 0.810 82 A HN 1.120 nan 8.150 nan 0.000 0.446 83 Y N 1.149 121.451 120.300 0.003 0.000 2.569 83 Y HA -0.091 4.459 4.550 0.001 0.000 0.293 83 Y C 2.710 178.599 175.900 -0.017 0.000 1.144 83 Y CA 0.369 58.476 58.100 0.012 0.000 1.321 83 Y CB -0.957 37.499 38.460 -0.006 0.000 0.982 83 Y HN 0.294 nan 8.280 nan 0.000 0.558 84 S N -0.876 114.804 115.700 -0.034 0.000 2.383 84 S HA -0.189 4.282 4.470 0.002 0.000 0.229 84 S C 1.400 175.942 174.600 -0.097 0.000 1.030 84 S CA 1.530 59.645 58.200 -0.141 0.000 1.002 84 S CB -0.350 62.683 63.200 -0.279 0.000 0.829 84 S HN 0.605 nan 8.310 nan 0.000 0.467 85 H N 0.548 119.741 119.070 0.206 0.000 2.548 85 H HA 0.182 4.739 4.556 0.001 0.000 0.265 85 H C 1.987 177.510 175.328 0.325 0.000 0.969 85 H CA 1.450 57.618 56.048 0.199 0.000 1.155 85 H CB -0.194 29.696 29.762 0.213 0.000 1.394 85 H HN 0.629 nan 8.280 nan 0.000 0.570 86 T N -4.019 110.820 114.554 0.474 0.000 2.966 86 T HA 0.114 4.465 4.350 0.002 0.000 0.254 86 T C 0.917 175.798 174.700 0.302 0.000 0.961 86 T CA -0.227 62.138 62.100 0.442 0.000 0.915 86 T CB 0.008 69.059 68.868 0.305 0.000 1.186 86 T HN 0.019 nan 8.240 nan 0.000 0.505 87 S N 1.643 117.480 115.700 0.228 0.000 2.592 87 S HA 0.444 4.915 4.470 0.002 0.000 0.305 87 S C 1.166 175.650 174.600 -0.193 0.000 1.118 87 S CA -0.554 57.622 58.200 -0.041 0.000 1.075 87 S CB 0.278 63.422 63.200 -0.095 0.000 1.107 87 S HN 0.273 nan 8.310 nan 0.000 0.503 88 V N 4.955 124.609 119.914 -0.434 0.000 2.626 88 V HA -0.142 3.979 4.120 0.002 0.000 0.252 88 V C 2.559 178.524 176.094 -0.215 0.000 1.067 88 V CA 2.048 64.066 62.300 -0.471 0.000 1.081 88 V CB -0.985 30.535 31.823 -0.506 0.000 0.686 88 V HN 0.878 nan 8.190 nan 0.000 0.468 89 A N -0.054 122.657 122.820 -0.181 0.000 1.930 89 A HA -0.127 4.194 4.320 0.002 0.000 0.217 89 A C 2.161 179.681 177.584 -0.107 0.000 1.175 89 A CA 1.585 53.542 52.037 -0.134 0.000 0.627 89 A CB -0.412 18.497 19.000 -0.152 0.000 0.815 89 A HN 0.504 nan 8.150 nan 0.000 0.443 90 I N -0.811 119.693 120.570 -0.110 0.000 2.252 90 I HA -0.196 3.975 4.170 0.002 0.000 0.245 90 I C 2.411 178.514 176.117 -0.024 0.000 1.102 90 I CA 1.038 62.297 61.300 -0.068 0.000 1.385 90 I CB -0.215 37.754 38.000 -0.052 0.000 1.064 90 I HN 0.427 nan 8.210 nan 0.000 0.414 91 L N 0.924 122.139 121.223 -0.014 0.000 1.989 91 L HA -0.255 4.086 4.340 0.002 0.000 0.211 91 L C 1.956 178.831 176.870 0.009 0.000 1.071 91 L CA 2.085 56.935 54.840 0.018 0.000 0.749 91 L CB -0.878 41.205 42.059 0.039 0.000 0.890 91 L HN 0.175 nan 8.230 nan 0.000 0.431 92 D N 0.097 120.489 120.400 -0.014 0.000 2.149 92 D HA -0.182 4.459 4.640 0.002 0.000 0.198 92 D C 2.201 178.524 176.300 0.038 0.000 0.990 92 D CA 1.561 55.564 54.000 0.004 0.000 0.839 92 D CB -0.296 40.497 40.800 -0.012 0.000 0.948 92 D HN 0.551 nan 8.370 nan 0.000 0.460 93 A N 0.810 123.659 122.820 0.047 0.000 1.858 93 A HA -0.151 4.170 4.320 0.002 0.000 0.216 93 A C 2.415 180.050 177.584 0.086 0.000 1.190 93 A CA 1.111 53.212 52.037 0.106 0.000 0.617 93 A CB -0.878 18.135 19.000 0.023 0.000 0.827 93 A HN 0.229 nan 8.150 nan 0.000 0.443 94 L N -0.403 120.848 121.223 0.046 0.000 2.079 94 L HA -0.236 4.105 4.340 0.002 0.000 0.210 94 L C 2.172 179.067 176.870 0.041 0.000 1.081 94 L CA 1.749 56.614 54.840 0.041 0.000 0.752 94 L CB -0.834 41.242 42.059 0.029 0.000 0.896 94 L HN 0.472 nan 8.230 nan 0.000 0.433 95 N N -0.693 118.030 118.700 0.037 0.000 2.348 95 N HA -0.163 4.578 4.740 0.002 0.000 0.185 95 N C 1.558 177.085 175.510 0.027 0.000 1.019 95 N CA 1.484 54.553 53.050 0.031 0.000 0.880 95 N CB -0.066 38.437 38.487 0.027 0.000 0.965 95 N HN 0.508 nan 8.380 nan 0.000 0.437 96 T N -2.754 111.820 114.554 0.034 0.000 3.088 96 T HA 0.060 4.411 4.350 0.002 0.000 0.259 96 T C 1.105 175.818 174.700 0.022 0.000 1.122 96 T CA 0.141 62.251 62.100 0.017 0.000 1.095 96 T CB -0.367 68.500 68.868 -0.002 0.000 0.930 96 T HN 0.130 nan 8.240 nan 0.000 0.508 97 C N 3.895 123.217 119.300 0.037 0.000 3.305 97 C HA 0.214 4.675 4.460 0.002 0.000 0.566 97 C C 0.360 175.367 174.990 0.028 0.000 1.178 97 C CA -1.527 57.514 59.018 0.038 0.000 1.317 97 C CB -2.305 25.462 27.740 0.045 0.000 1.634 97 C HN 0.481 nan 8.230 nan 0.000 0.643 98 D N 0.935 121.348 120.400 0.021 0.000 2.493 98 D HA 0.222 4.863 4.640 0.002 0.000 0.240 98 D C 1.325 177.637 176.300 0.019 0.000 1.142 98 D CA 1.605 55.615 54.000 0.018 0.000 0.872 98 D CB 0.649 41.456 40.800 0.012 0.000 1.173 98 D HN 0.695 nan 8.370 nan 0.000 0.467 99 G N 1.659 110.470 108.800 0.018 0.000 2.189 99 G HA2 -0.308 3.653 3.960 0.002 0.000 0.267 99 G HA3 -0.308 3.653 3.960 0.002 0.000 0.267 99 G C 0.219 175.132 174.900 0.021 0.000 0.975 99 G CA 0.210 45.320 45.100 0.018 0.000 0.644 99 G HN 0.475 nan 8.290 nan 0.000 0.537 100 L N 2.534 123.772 121.223 0.025 0.000 2.276 100 L HA 0.633 4.974 4.340 0.002 0.000 0.286 100 L C -1.764 175.120 176.870 0.024 0.000 1.061 100 L CA -2.217 52.640 54.840 0.029 0.000 0.807 100 L CB 0.821 42.902 42.059 0.037 0.000 1.177 100 L HN -0.077 nan 8.230 nan 0.000 0.429 101 P HA 0.152 nan 4.420 nan 0.000 0.271 101 P C -1.289 176.021 177.300 0.016 0.000 1.220 101 P CA -0.042 63.068 63.100 0.017 0.000 0.768 101 P CB 1.006 32.715 31.700 0.014 0.000 0.848 102 V N 4.476 124.396 119.914 0.011 0.000 2.577 102 V HA 0.315 4.436 4.120 0.002 0.000 0.303 102 V C -0.114 175.978 176.094 -0.003 0.000 1.042 102 V CA -0.661 61.641 62.300 0.004 0.000 0.872 102 V CB 2.454 34.282 31.823 0.007 0.000 0.998 102 V HN 0.233 nan 8.190 nan 0.000 0.423 103 V N 3.777 123.682 119.914 -0.015 0.000 2.487 103 V HA 0.461 4.582 4.120 0.002 0.000 0.298 103 V C -0.090 175.966 176.094 -0.063 0.000 1.028 103 V CA -0.690 61.595 62.300 -0.025 0.000 0.860 103 V CB 1.890 33.705 31.823 -0.014 0.000 0.991 103 V HN 0.967 nan 8.190 nan 0.000 0.427 104 E N 3.838 123.997 120.200 -0.068 0.000 2.227 104 E HA 0.582 4.933 4.350 0.002 0.000 0.282 104 E C -1.448 175.038 176.600 -0.191 0.000 1.015 104 E CA -0.355 55.965 56.400 -0.134 0.000 0.823 104 E CB 1.632 31.287 29.700 -0.076 0.000 1.081 104 E HN 0.497 nan 8.360 nan 0.000 0.396 105 V N 5.157 124.854 119.914 -0.362 0.000 2.680 105 V HA 0.366 4.487 4.120 0.002 0.000 0.309 105 V C -0.655 175.084 176.094 -0.592 0.000 1.052 105 V CA -0.819 61.233 62.300 -0.414 0.000 0.908 105 V CB 1.850 33.325 31.823 -0.579 0.000 1.001 105 V HN 0.717 nan 8.190 nan 0.000 0.431 106 H N 4.085 123.078 119.070 -0.127 0.000 2.840 106 H HA 0.469 5.026 4.556 0.001 0.000 0.340 106 H C 0.605 175.915 175.328 -0.030 0.000 1.004 106 H CA -0.501 55.505 56.048 -0.070 0.000 1.288 106 H CB 2.456 32.189 29.762 -0.048 0.000 1.607 106 H HN 0.503 nan 8.280 nan 0.000 0.522 107 I N 1.257 121.894 120.570 0.111 0.000 2.252 107 I HA -0.183 3.988 4.170 0.002 0.000 0.245 107 I C 1.409 177.591 176.117 0.107 0.000 1.102 107 I CA 1.067 62.437 61.300 0.115 0.000 1.385 107 I CB 0.145 38.236 38.000 0.152 0.000 1.064 107 I HN 0.375 nan 8.210 nan 0.000 0.414 108 S N 0.712 116.478 115.700 0.110 0.000 2.672 108 S HA 0.181 4.652 4.470 0.002 0.000 0.276 108 S C 0.086 174.711 174.600 0.042 0.000 1.207 108 S CA -0.756 57.490 58.200 0.077 0.000 1.002 108 S CB 1.330 64.575 63.200 0.075 0.000 0.998 108 S HN 0.191 nan 8.310 nan 0.000 0.542 109 N N 1.633 120.345 118.700 0.019 0.000 2.508 109 N HA 0.115 4.856 4.740 0.002 0.000 0.253 109 N C 1.188 176.627 175.510 -0.118 0.000 1.145 109 N CA -0.653 52.392 53.050 -0.008 0.000 0.973 109 N CB -0.506 38.003 38.487 0.037 0.000 1.305 109 N HN 0.748 nan 8.380 nan 0.000 0.506 110 I N 0.432 120.826 120.570 -0.293 0.000 2.454 110 I HA -0.201 3.970 4.170 0.002 0.000 0.254 110 I C 1.078 176.945 176.117 -0.416 0.000 1.156 110 I CA 1.094 62.169 61.300 -0.375 0.000 1.433 110 I CB -0.384 37.317 38.000 -0.499 0.000 1.082 110 I HN 0.374 nan 8.210 nan 0.000 0.432 111 H N 1.687 120.645 119.070 -0.186 0.000 2.543 111 H HA -0.026 4.531 4.556 0.002 0.000 0.286 111 H C 1.252 176.376 175.328 -0.340 0.000 1.037 111 H CA 1.061 56.867 56.048 -0.404 0.000 1.250 111 H CB -0.270 29.306 29.762 -0.309 0.000 1.373 111 H HN 0.678 nan 8.280 nan 0.000 0.580 112 Q N 0.404 120.154 119.800 -0.085 0.000 2.282 112 Q HA 0.168 4.509 4.340 0.002 0.000 0.206 112 Q C 0.638 176.643 176.000 0.009 0.000 0.878 112 Q CA -0.102 55.685 55.803 -0.026 0.000 0.944 112 Q CB 1.023 29.753 28.738 -0.012 0.000 1.100 112 Q HN 0.348 nan 8.270 nan 0.000 0.509 113 R N 0.644 121.152 120.500 0.013 0.000 2.748 113 R HA 0.270 4.611 4.340 0.002 0.000 0.220 113 R C -0.329 175.943 176.300 -0.047 0.000 1.404 113 R CA -0.897 55.182 56.100 -0.035 0.000 1.039 113 R CB 0.433 30.665 30.300 -0.114 0.000 1.904 113 R HN 0.014 nan 8.270 nan 0.000 0.529 114 E N 1.786 121.829 120.200 -0.262 0.000 2.568 114 E HA -0.085 4.266 4.350 0.002 0.000 0.262 114 E C -1.896 174.268 176.600 -0.728 0.000 0.961 114 E CA -0.457 55.679 56.400 -0.439 0.000 0.945 114 E CB 0.031 29.336 29.700 -0.658 0.000 0.924 114 E HN 0.266 nan 8.360 nan 0.000 0.467 115 P HA -0.219 nan 4.420 nan 0.000 0.218 115 P C 0.638 177.532 177.300 -0.676 0.000 1.146 115 P CA 1.174 63.679 63.100 -0.993 0.000 0.820 115 P CB -0.041 31.423 31.700 -0.394 0.000 0.778 116 F N -1.635 118.086 119.950 -0.383 0.000 2.661 116 F HA 0.131 4.659 4.527 0.002 0.000 0.298 116 F C 1.665 177.205 175.800 -0.432 0.000 1.137 116 F CA 0.344 58.171 58.000 -0.289 0.000 1.454 116 F CB -1.017 37.870 39.000 -0.189 0.000 1.103 116 F HN -0.252 nan 8.300 nan 0.000 0.577 117 R N -0.162 119.781 120.500 -0.928 0.000 2.310 117 R HA 0.082 4.423 4.340 0.002 0.000 0.202 117 R C 0.996 177.094 176.300 -0.337 0.000 0.933 117 R CA 0.483 56.010 56.100 -0.954 0.000 1.054 117 R CB -0.622 29.216 30.300 -0.770 0.000 0.985 117 R HN 0.562 nan 8.270 nan 0.000 0.489 118 H N -1.336 117.573 119.070 -0.267 0.000 2.551 118 H HA 0.035 4.592 4.556 0.002 0.000 0.266 118 H C 0.386 175.735 175.328 0.036 0.000 0.977 118 H CA -0.004 55.987 56.048 -0.094 0.000 1.163 118 H CB 0.237 30.000 29.762 0.002 0.000 1.381 118 H HN 0.116 nan 8.280 nan 0.000 0.581 119 H N 0.399 119.505 119.070 0.060 0.000 2.572 119 H HA 0.369 4.926 4.556 0.001 0.000 0.359 119 H C -1.203 174.194 175.328 0.116 0.000 1.134 119 H CA -0.504 55.572 56.048 0.047 0.000 1.187 119 H CB 2.393 32.131 29.762 -0.040 0.000 1.597 119 H HN 0.017 nan 8.280 nan 0.000 0.524 120 S N 4.040 119.360 115.700 -0.633 0.000 2.605 120 S HA 0.227 4.698 4.470 0.002 0.000 0.308 120 S C 0.020 174.273 174.600 -0.579 0.000 1.113 120 S CA -0.602 57.356 58.200 -0.403 0.000 1.049 120 S CB 0.465 63.591 63.200 -0.124 0.000 1.001 120 S HN 0.561 nan 8.310 nan 0.000 0.480 121 Y N 3.337 123.522 120.300 -0.192 0.000 2.224 121 Y HA -0.116 4.435 4.550 0.002 0.000 0.289 121 Y C 2.413 178.291 175.900 -0.036 0.000 1.146 121 Y CA 1.360 59.439 58.100 -0.035 0.000 1.182 121 Y CB -0.585 37.922 38.460 0.078 0.000 0.983 121 Y HN 0.576 nan 8.280 nan 0.000 0.524 122 V N -1.081 118.897 119.914 0.107 0.000 2.343 122 V HA -0.298 3.823 4.120 0.002 0.000 0.247 122 V C 2.208 178.325 176.094 0.038 0.000 1.051 122 V CA 2.083 64.422 62.300 0.065 0.000 1.036 122 V CB -0.931 30.917 31.823 0.041 0.000 0.654 122 V HN 0.352 nan 8.190 nan 0.000 0.451 123 S N 0.422 116.130 115.700 0.013 0.000 2.440 123 S HA -0.296 4.175 4.470 0.002 0.000 0.240 123 S C 1.889 176.504 174.600 0.025 0.000 1.014 123 S CA 1.843 60.053 58.200 0.017 0.000 0.980 123 S CB -0.401 62.800 63.200 0.002 0.000 0.775 123 S HN 0.910 nan 8.310 nan 0.000 0.499 124 Q N 0.449 120.271 119.800 0.037 0.000 2.432 124 Q HA 0.112 4.453 4.340 0.002 0.000 0.205 124 Q C 1.863 177.895 176.000 0.053 0.000 0.945 124 Q CA 0.740 56.577 55.803 0.057 0.000 0.924 124 Q CB -0.070 28.723 28.738 0.092 0.000 1.016 124 Q HN 0.287 nan 8.270 nan 0.000 0.503 125 R N 1.241 121.771 120.500 0.049 0.000 2.250 125 R HA 0.319 4.660 4.340 0.002 0.000 0.194 125 R C 0.146 176.463 176.300 0.029 0.000 0.927 125 R CA 0.754 56.877 56.100 0.039 0.000 1.052 125 R CB -0.193 30.131 30.300 0.040 0.000 1.055 125 R HN 0.206 nan 8.270 nan 0.000 0.537 126 A N 1.404 124.239 122.820 0.026 0.000 2.540 126 A HA 0.061 4.382 4.320 0.002 0.000 0.239 126 A C 0.220 177.814 177.584 0.016 0.000 1.061 126 A CA 0.267 52.313 52.037 0.017 0.000 0.758 126 A CB 0.132 19.138 19.000 0.011 0.000 0.991 126 A HN 0.483 nan 8.150 nan 0.000 0.502 127 D N 1.762 122.170 120.400 0.012 0.000 2.117 127 D HA 0.012 4.653 4.640 0.002 0.000 0.198 127 D C 1.007 177.314 176.300 0.011 0.000 0.982 127 D CA 1.965 55.972 54.000 0.011 0.000 0.828 127 D CB 0.127 40.933 40.800 0.009 0.000 0.967 127 D HN 0.682 nan 8.370 nan 0.000 0.464 128 G N -0.514 108.292 108.800 0.010 0.000 2.619 128 G HA2 0.513 4.474 3.960 0.002 0.000 0.296 128 G HA3 0.513 4.474 3.960 0.002 0.000 0.296 128 G C -1.429 173.482 174.900 0.019 0.000 1.334 128 G CA -0.386 44.722 45.100 0.013 0.000 0.934 128 G HN -0.037 nan 8.290 nan 0.000 0.476 129 V N 0.479 120.414 119.914 0.034 0.000 2.569 129 V HA 0.508 4.629 4.120 0.002 0.000 0.301 129 V C -0.545 175.595 176.094 0.077 0.000 1.044 129 V CA -0.697 61.637 62.300 0.056 0.000 0.874 129 V CB 1.607 33.485 31.823 0.093 0.000 1.002 129 V HN 0.610 nan 8.190 nan 0.000 0.424 130 V N 3.700 123.658 119.914 0.074 0.000 2.409 130 V HA 0.912 5.033 4.120 0.002 0.000 0.291 130 V C 0.233 176.400 176.094 0.122 0.000 1.020 130 V CA -0.314 62.050 62.300 0.106 0.000 0.848 130 V CB 1.604 33.502 31.823 0.126 0.000 0.990 130 V HN 1.043 nan 8.190 nan 0.000 0.430 131 A N 3.095 126.007 122.820 0.152 0.000 2.414 131 A HA 0.803 5.124 4.320 0.002 0.000 0.306 131 A C 0.735 178.395 177.584 0.127 0.000 1.054 131 A CA -0.043 52.087 52.037 0.155 0.000 0.724 131 A CB 1.609 20.703 19.000 0.157 0.000 1.267 131 A HN 2.033 nan 8.150 nan 0.000 0.418 132 G N -0.246 108.617 108.800 0.104 0.000 2.143 132 G HA2 -0.238 3.723 3.960 0.002 0.000 0.248 132 G HA3 -0.238 3.723 3.960 0.002 0.000 0.248 132 G C 0.563 175.517 174.900 0.090 0.000 0.991 132 G CA 0.458 45.611 45.100 0.087 0.000 0.689 132 G HN 1.278 nan 8.290 nan 0.000 0.522 133 C N 0.854 120.211 119.300 0.095 0.000 2.778 133 C HA 0.639 5.100 4.460 0.002 0.000 0.294 133 C C 1.993 176.999 174.990 0.026 0.000 1.331 133 C CA 0.257 59.332 59.018 0.095 0.000 1.741 133 C CB -1.220 26.628 27.740 0.181 0.000 2.106 133 C HN 1.938 nan 8.230 nan 0.000 0.603 134 G N 1.536 110.364 108.800 0.047 0.000 2.575 134 G HA2 -0.271 3.690 3.960 0.002 0.000 0.267 134 G HA3 -0.271 3.690 3.960 0.002 0.000 0.267 134 G C 0.824 175.765 174.900 0.068 0.000 1.264 134 G CA 0.642 45.774 45.100 0.052 0.000 0.935 134 G HN 1.011 nan 8.290 nan 0.000 0.568 135 V N -1.777 118.181 119.914 0.074 0.000 2.970 135 V HA 0.033 4.154 4.120 0.002 0.000 0.260 135 V C 2.474 178.611 176.094 0.073 0.000 1.100 135 V CA 2.776 65.158 62.300 0.137 0.000 1.122 135 V CB -0.434 31.413 31.823 0.039 0.000 0.721 135 V HN 0.869 nan 8.190 nan 0.000 0.483 136 Q N 1.423 121.176 119.800 -0.079 0.000 2.181 136 Q HA -0.113 4.228 4.340 0.002 0.000 0.205 136 Q C 2.175 177.833 176.000 -0.570 0.000 0.980 136 Q CA 2.030 57.655 55.803 -0.296 0.000 0.862 136 Q CB -0.666 27.877 28.738 -0.326 0.000 0.905 136 Q HN 0.720 nan 8.270 nan 0.000 0.429 137 G N -0.439 108.151 108.800 -0.350 0.000 2.450 137 G HA2 -0.276 3.685 3.960 0.002 0.000 0.220 137 G HA3 -0.276 3.685 3.960 0.002 0.000 0.220 137 G C 0.752 175.557 174.900 -0.159 0.000 1.130 137 G CA 0.933 45.860 45.100 -0.289 0.000 0.760 137 G HN 0.427 nan 8.290 nan 0.000 0.557 138 Y N 0.372 120.595 120.300 -0.129 0.000 2.274 138 Y HA -0.062 4.489 4.550 0.001 0.000 0.290 138 Y C 2.969 178.847 175.900 -0.037 0.000 1.145 138 Y CA 0.711 58.787 58.100 -0.040 0.000 1.203 138 Y CB -0.425 38.043 38.460 0.014 0.000 0.984 138 Y HN 0.060 nan 8.280 nan 0.000 0.533 139 V N -0.690 119.240 119.914 0.027 0.000 2.343 139 V HA -0.300 3.821 4.120 0.002 0.000 0.247 139 V C 2.030 178.212 176.094 0.146 0.000 1.051 139 V CA 1.632 63.949 62.300 0.028 0.000 1.036 139 V CB -0.783 31.007 31.823 -0.054 0.000 0.654 139 V HN 0.250 nan 8.190 nan 0.000 0.451 140 F N 1.544 121.529 119.950 0.059 0.000 2.134 140 F HA -0.033 4.495 4.527 0.002 0.000 0.299 140 F C 2.448 178.252 175.800 0.007 0.000 1.097 140 F CA 0.995 59.011 58.000 0.026 0.000 1.264 140 F CB -1.802 37.210 39.000 0.019 0.000 1.001 140 F HN 0.202 nan 8.300 nan 0.000 0.479 141 G N 0.199 109.101 108.800 0.170 0.000 2.459 141 G HA2 -0.203 3.758 3.960 0.002 0.000 0.217 141 G HA3 -0.203 3.758 3.960 0.002 0.000 0.217 141 G C 1.907 176.848 174.900 0.067 0.000 1.183 141 G CA 1.355 46.502 45.100 0.078 0.000 0.776 141 G HN 0.272 nan 8.290 nan 0.000 0.552 142 V N 0.998 120.963 119.914 0.085 0.000 2.407 142 V HA -0.140 3.981 4.120 0.002 0.000 0.248 142 V C 2.776 178.859 176.094 -0.017 0.000 1.055 142 V CA 2.003 64.336 62.300 0.054 0.000 1.049 142 V CB -0.368 31.508 31.823 0.088 0.000 0.662 142 V HN 0.413 nan 8.190 nan 0.000 0.455 143 E N 0.257 120.458 120.200 0.003 0.000 2.110 143 E HA -0.261 4.090 4.350 0.002 0.000 0.193 143 E C 2.349 178.896 176.600 -0.089 0.000 0.988 143 E CA 1.239 57.585 56.400 -0.091 0.000 0.804 143 E CB -0.244 29.480 29.700 0.039 0.000 0.745 143 E HN 0.401 nan 8.360 nan 0.000 0.458 144 R N 1.313 121.805 120.500 -0.014 0.000 2.075 144 R HA -0.055 4.286 4.340 0.002 0.000 0.232 144 R C 2.238 178.521 176.300 -0.028 0.000 1.126 144 R CA 0.857 56.947 56.100 -0.017 0.000 0.963 144 R CB -0.453 29.852 30.300 0.009 0.000 0.858 144 R HN 0.088 nan 8.270 nan 0.000 0.435 145 I N 0.755 121.312 120.570 -0.022 0.000 2.226 145 I HA -0.203 3.968 4.170 0.002 0.000 0.245 145 I C 2.221 178.315 176.117 -0.040 0.000 1.100 145 I CA 1.549 62.839 61.300 -0.017 0.000 1.374 145 I CB -1.360 36.641 38.000 0.001 0.000 1.057 145 I HN 0.297 nan 8.210 nan 0.000 0.413 146 A N 1.083 123.846 122.820 -0.094 0.000 1.892 146 A HA -0.198 4.123 4.320 0.002 0.000 0.218 146 A C 2.562 180.093 177.584 -0.087 0.000 1.188 146 A CA 2.338 54.294 52.037 -0.136 0.000 0.631 146 A CB -0.804 17.955 19.000 -0.401 0.000 0.822 146 A HN 0.449 nan 8.150 nan 0.000 0.447 147 A N -0.719 122.049 122.820 -0.087 0.000 1.930 147 A HA 0.085 4.406 4.320 0.002 0.000 0.217 147 A C 2.138 179.712 177.584 -0.018 0.000 1.175 147 A CA 1.372 53.386 52.037 -0.038 0.000 0.627 147 A CB -0.475 18.505 19.000 -0.032 0.000 0.815 147 A HN 0.471 nan 8.150 nan 0.000 0.443 148 L N -1.144 120.069 121.223 -0.017 0.000 2.131 148 L HA -0.042 4.299 4.340 0.002 0.000 0.206 148 L C 2.873 179.744 176.870 0.001 0.000 1.087 148 L CA 0.904 55.741 54.840 -0.005 0.000 0.767 148 L CB -0.342 41.716 42.059 -0.002 0.000 0.917 148 L HN 0.387 nan 8.230 nan 0.000 0.441 149 A N -0.114 122.707 122.820 0.000 0.000 2.072 149 A HA 0.227 4.548 4.320 0.002 0.000 0.216 149 A C 1.340 178.931 177.584 0.011 0.000 1.156 149 A CA 0.850 52.892 52.037 0.009 0.000 0.701 149 A CB -0.586 18.421 19.000 0.012 0.000 0.816 149 A HN 0.348 nan 8.150 nan 0.000 0.458 150 G N 0.000 108.806 108.800 0.010 0.000 5.446 150 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 150 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 150 G CA 0.000 45.110 45.100 0.017 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925