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 1v1j_1_D DATA FIRST_RESID 1 DATA SEQUENCE PRSLANAPIM ILNGPNLNLL GQRQPEIYGS DTLADVEALC VKAAAAHGGT DATA SEQUENCE VDFRQSNHEG ELVDWIHEAR LNHCGIVINP AAYSHTSVAI LDALNTCDGL DATA SEQUENCE PVVEVHISNI HQREPFRHHS YVSQRADGVV AGCGVQGYVF GVERIAALAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 R N 0.816 121.326 120.500 0.016 0.000 2.536 2 R HA 0.800 5.140 4.340 -0.000 0.000 0.279 2 R C 0.621 176.928 176.300 0.013 0.000 1.001 2 R CA -0.535 55.572 56.100 0.011 0.000 1.027 2 R CB 1.522 31.827 30.300 0.009 0.000 1.096 2 R HN 0.544 nan 8.270 nan 0.000 0.502 3 S N 0.970 116.676 115.700 0.010 0.000 2.745 3 S HA 0.206 4.676 4.470 -0.000 0.000 0.292 3 S C 0.936 175.545 174.600 0.015 0.000 1.133 3 S CA -0.740 57.468 58.200 0.013 0.000 0.998 3 S CB 0.915 64.122 63.200 0.012 0.000 1.087 3 S HN 0.480 nan 8.310 nan 0.000 0.551 4 L N 0.854 122.089 121.223 0.020 0.000 2.261 4 L HA 0.017 4.357 4.340 -0.000 0.000 0.216 4 L C 2.618 179.502 176.870 0.025 0.000 1.114 4 L CA 2.037 56.894 54.840 0.028 0.000 0.777 4 L CB -1.053 41.030 42.059 0.041 0.000 0.910 4 L HN 0.961 nan 8.230 nan 0.000 0.440 5 A N -1.529 121.303 122.820 0.019 0.000 2.081 5 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 5 A C 1.923 179.508 177.584 0.002 0.000 1.158 5 A CA 0.784 52.830 52.037 0.014 0.000 0.724 5 A CB -0.227 18.782 19.000 0.015 0.000 0.826 5 A HN 0.410 nan 8.150 nan 0.000 0.463 6 N N -0.237 118.461 118.700 -0.003 0.000 2.356 6 N HA 0.326 5.066 4.740 -0.000 0.000 0.178 6 N C 0.034 175.525 175.510 -0.032 0.000 1.075 6 N CA 1.040 54.081 53.050 -0.014 0.000 0.889 6 N CB 0.587 39.068 38.487 -0.010 0.000 0.999 6 N HN 0.454 nan 8.380 nan 0.000 0.464 7 A N 0.460 123.261 122.820 -0.033 0.000 2.577 7 A HA 0.540 4.860 4.320 -0.000 0.000 0.297 7 A C -2.866 174.689 177.584 -0.049 0.000 1.060 7 A CA -0.995 50.998 52.037 -0.073 0.000 0.697 7 A CB 1.501 20.458 19.000 -0.071 0.000 1.281 7 A HN -0.192 nan 8.150 nan 0.000 0.402 8 P HA 0.466 nan 4.420 nan 0.000 0.274 8 P C -0.547 176.822 177.300 0.115 0.000 1.246 8 P CA -0.152 62.956 63.100 0.013 0.000 0.795 8 P CB 0.511 32.218 31.700 0.012 0.000 1.006 9 I N 1.290 121.937 120.570 0.129 0.000 2.371 9 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 9 I C 1.066 177.282 176.117 0.166 0.000 1.028 9 I CA -0.551 60.832 61.300 0.138 0.000 1.345 9 I CB 0.528 38.589 38.000 0.102 0.000 1.407 9 I HN 0.272 nan 8.210 nan 0.000 0.501 10 M N 7.868 127.537 119.600 0.116 0.000 2.146 10 M HA 0.395 4.875 4.480 -0.000 0.000 0.357 10 M C -1.051 175.230 176.300 -0.031 0.000 1.261 10 M CA 0.045 55.322 55.300 -0.039 0.000 1.106 10 M CB 0.421 32.821 32.600 -0.332 0.000 1.612 10 M HN 0.369 nan 8.290 nan 0.000 0.470 11 I N 7.568 128.109 120.570 -0.049 0.000 2.354 11 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 11 I C -0.893 175.085 176.117 -0.230 0.000 1.007 11 I CA -0.389 60.862 61.300 -0.081 0.000 1.167 11 I CB 0.645 38.632 38.000 -0.022 0.000 1.320 11 I HN 0.775 nan 8.210 nan 0.000 0.458 12 L N 6.709 127.855 121.223 -0.129 0.000 2.307 12 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 12 L C -0.015 176.815 176.870 -0.067 0.000 1.023 12 L CA -0.460 54.331 54.840 -0.082 0.000 0.810 12 L CB 1.471 43.544 42.059 0.024 0.000 1.231 12 L HN 0.524 nan 8.230 nan 0.000 0.423 13 N N 1.937 120.599 118.700 -0.064 0.000 2.314 13 N HA 0.401 5.141 4.740 -0.000 0.000 0.294 13 N C -0.111 175.425 175.510 0.044 0.000 1.029 13 N CA -0.278 52.761 53.050 -0.019 0.000 0.845 13 N CB 2.714 41.151 38.487 -0.083 0.000 1.321 13 N HN 0.743 nan 8.380 nan 0.000 0.481 14 G N 1.436 110.257 108.800 0.036 0.000 2.510 14 G HA2 0.375 4.335 3.960 -0.000 0.000 0.280 14 G HA3 0.375 4.335 3.960 -0.000 0.000 0.280 14 G C -2.500 172.375 174.900 -0.042 0.000 1.386 14 G CA -0.912 44.206 45.100 0.031 0.000 1.047 14 G HN 0.269 nan 8.290 nan 0.000 0.527 15 P HA 0.017 nan 4.420 nan 0.000 0.268 15 P C -0.069 177.139 177.300 -0.152 0.000 1.208 15 P CA 0.131 63.115 63.100 -0.193 0.000 0.777 15 P CB 0.570 32.029 31.700 -0.403 0.000 0.875 16 N N -0.371 118.257 118.700 -0.119 0.000 2.929 16 N HA -0.189 4.551 4.740 -0.000 0.000 0.234 16 N C 1.042 176.483 175.510 -0.115 0.000 0.908 16 N CA 0.991 53.974 53.050 -0.113 0.000 0.993 16 N CB -1.630 36.777 38.487 -0.133 0.000 1.075 16 N HN 0.439 nan 8.380 nan 0.000 0.603 17 L N 1.676 122.849 121.223 -0.084 0.000 2.376 17 L HA -0.065 4.275 4.340 -0.000 0.000 0.219 17 L C 2.127 178.983 176.870 -0.024 0.000 1.133 17 L CA 1.066 55.869 54.840 -0.063 0.000 0.816 17 L CB -0.408 41.647 42.059 -0.006 0.000 0.933 17 L HN 0.328 nan 8.230 nan 0.000 0.449 18 N N 1.178 119.872 118.700 -0.009 0.000 2.348 18 N HA -0.216 4.524 4.740 -0.000 0.000 0.185 18 N C 1.342 176.847 175.510 -0.008 0.000 1.019 18 N CA 1.328 54.385 53.050 0.013 0.000 0.880 18 N CB -0.372 38.130 38.487 0.024 0.000 0.965 18 N HN 0.420 nan 8.380 nan 0.000 0.437 19 L N 0.192 121.391 121.223 -0.040 0.000 2.653 19 L HA 0.275 4.615 4.340 -0.000 0.000 0.231 19 L C 0.345 177.183 176.870 -0.054 0.000 1.153 19 L CA -0.723 54.091 54.840 -0.044 0.000 0.933 19 L CB -0.174 41.851 42.059 -0.056 0.000 1.175 19 L HN 0.025 nan 8.230 nan 0.000 0.473 20 L N 1.520 122.710 121.223 -0.055 0.000 2.593 20 L HA 0.108 4.448 4.340 -0.000 0.000 0.287 20 L C 1.300 178.168 176.870 -0.004 0.000 1.243 20 L CA 1.532 56.349 54.840 -0.038 0.000 0.890 20 L CB 0.262 42.318 42.059 -0.005 0.000 1.134 20 L HN 0.394 nan 8.230 nan 0.000 0.502 21 G N 3.057 111.870 108.800 0.022 0.000 2.143 21 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.249 21 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.249 21 G C 0.618 175.531 174.900 0.022 0.000 0.981 21 G CA 0.599 45.718 45.100 0.031 0.000 0.665 21 G HN 0.673 nan 8.290 nan 0.000 0.528 22 Q N -0.972 118.837 119.800 0.014 0.000 2.140 22 Q HA 0.212 4.552 4.340 -0.000 0.000 0.227 22 Q C 0.825 176.836 176.000 0.018 0.000 0.798 22 Q CA 0.119 55.929 55.803 0.012 0.000 0.987 22 Q CB 1.039 29.777 28.738 0.001 0.000 1.161 22 Q HN 0.675 nan 8.270 nan 0.000 0.480 23 R N -0.541 119.978 120.500 0.031 0.000 2.629 23 R HA 0.191 4.531 4.340 -0.000 0.000 0.266 23 R C -1.316 175.047 176.300 0.104 0.000 1.051 23 R CA -0.493 55.634 56.100 0.046 0.000 0.895 23 R CB 0.519 30.831 30.300 0.021 0.000 1.246 23 R HN 0.053 nan 8.270 nan 0.000 0.459 24 Q N 0.488 120.356 119.800 0.114 0.000 2.439 24 Q HA -0.144 4.196 4.340 -0.000 0.000 0.325 24 Q C -1.701 174.408 176.000 0.181 0.000 1.372 24 Q CA 0.638 56.538 55.803 0.161 0.000 0.909 24 Q CB -1.088 27.811 28.738 0.267 0.000 1.167 24 Q HN 0.564 nan 8.270 nan 0.000 0.418 25 P HA -0.237 nan 4.420 nan 0.000 0.216 25 P C 1.350 178.688 177.300 0.064 0.000 1.153 25 P CA 2.168 65.326 63.100 0.096 0.000 0.848 25 P CB -0.009 31.727 31.700 0.060 0.000 0.787 26 E N -0.005 120.217 120.200 0.038 0.000 2.267 26 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 26 E C 1.943 178.522 176.600 -0.035 0.000 0.998 26 E CA 1.394 57.798 56.400 0.006 0.000 0.830 26 E CB -1.335 28.367 29.700 0.003 0.000 0.751 26 E HN 0.329 nan 8.360 nan 0.000 0.491 27 I N -2.538 117.997 120.570 -0.059 0.000 2.729 27 I HA 0.061 4.231 4.170 -0.000 0.000 0.256 27 I C 1.822 177.721 176.117 -0.363 0.000 1.115 27 I CA 0.548 61.695 61.300 -0.254 0.000 1.446 27 I CB 0.416 38.204 38.000 -0.355 0.000 1.176 27 I HN 0.279 nan 8.210 nan 0.000 0.446 28 Y N 0.812 121.134 120.300 0.036 0.000 2.442 28 Y HA 0.433 4.983 4.550 -0.000 0.000 0.250 28 Y C 1.226 177.152 175.900 0.042 0.000 1.113 28 Y CA 0.334 58.462 58.100 0.047 0.000 1.273 28 Y CB 0.518 39.007 38.460 0.050 0.000 1.138 28 Y HN 0.200 nan 8.280 nan 0.000 0.522 29 G N 0.444 109.332 108.800 0.146 0.000 2.660 29 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.247 29 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.247 29 G C 0.403 175.356 174.900 0.087 0.000 1.328 29 G CA -0.143 45.013 45.100 0.093 0.000 0.884 29 G HN 0.415 nan 8.290 nan 0.000 0.531 30 S N -0.778 114.956 115.700 0.055 0.000 2.578 30 S HA 0.366 4.836 4.470 -0.000 0.000 0.231 30 S C 0.046 174.662 174.600 0.026 0.000 0.994 30 S CA 0.478 58.702 58.200 0.040 0.000 0.956 30 S CB 0.524 63.741 63.200 0.028 0.000 0.870 30 S HN 0.640 nan 8.310 nan 0.000 0.494 31 D N 3.578 123.994 120.400 0.027 0.000 2.304 31 D HA 0.330 4.970 4.640 -0.000 0.000 0.247 31 D C 0.728 177.030 176.300 0.003 0.000 1.089 31 D CA 0.353 54.357 54.000 0.006 0.000 0.910 31 D CB 1.678 42.478 40.800 -0.000 0.000 1.199 31 D HN 0.454 nan 8.370 nan 0.000 0.426 32 T N -1.312 113.231 114.554 -0.018 0.000 2.849 32 T HA 0.187 4.537 4.350 -0.000 0.000 0.276 32 T C 1.202 175.879 174.700 -0.038 0.000 0.971 32 T CA -0.748 61.340 62.100 -0.020 0.000 0.949 32 T CB 0.796 69.649 68.868 -0.025 0.000 1.093 32 T HN 0.101 nan 8.240 nan 0.000 0.545 33 L N 0.945 122.157 121.223 -0.018 0.000 2.093 33 L HA 0.192 4.532 4.340 -0.000 0.000 0.208 33 L C 2.796 179.600 176.870 -0.109 0.000 1.085 33 L CA 2.114 56.956 54.840 0.002 0.000 0.755 33 L CB -1.455 40.660 42.059 0.094 0.000 0.904 33 L HN 0.933 nan 8.230 nan 0.000 0.435 34 A N -0.997 121.756 122.820 -0.111 0.000 1.933 34 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 34 A C 1.973 179.429 177.584 -0.213 0.000 1.175 34 A CA 1.808 53.735 52.037 -0.182 0.000 0.628 34 A CB -0.656 18.277 19.000 -0.110 0.000 0.814 34 A HN 0.487 nan 8.150 nan 0.000 0.444 35 D N -0.211 120.100 120.400 -0.149 0.000 2.144 35 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 35 D C 2.062 178.252 176.300 -0.184 0.000 0.984 35 D CA 1.428 55.347 54.000 -0.135 0.000 0.834 35 D CB -0.292 40.458 40.800 -0.083 0.000 0.955 35 D HN 0.260 nan 8.370 nan 0.000 0.465 36 V N 1.073 120.849 119.914 -0.229 0.000 2.358 36 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 36 V C 2.493 178.345 176.094 -0.403 0.000 1.047 36 V CA 1.647 63.774 62.300 -0.288 0.000 1.035 36 V CB -0.465 31.150 31.823 -0.347 0.000 0.658 36 V HN 0.194 nan 8.190 nan 0.000 0.452 37 E N 0.597 120.344 120.200 -0.754 0.000 2.085 37 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 37 E C 2.183 178.507 176.600 -0.460 0.000 0.994 37 E CA 1.617 57.368 56.400 -1.080 0.000 0.801 37 E CB -0.264 28.621 29.700 -1.359 0.000 0.743 37 E HN 0.559 nan 8.360 nan 0.000 0.453 38 A N 0.816 123.442 122.820 -0.323 0.000 1.933 38 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 38 A C 2.197 179.706 177.584 -0.125 0.000 1.175 38 A CA 1.033 52.960 52.037 -0.184 0.000 0.628 38 A CB -0.552 18.363 19.000 -0.141 0.000 0.814 38 A HN 0.330 nan 8.150 nan 0.000 0.444 39 L N -0.927 120.222 121.223 -0.124 0.000 2.056 39 L HA -0.236 4.104 4.340 -0.000 0.000 0.207 39 L C 2.662 179.516 176.870 -0.026 0.000 1.078 39 L CA 1.244 56.046 54.840 -0.063 0.000 0.749 39 L CB -0.590 41.435 42.059 -0.056 0.000 0.901 39 L HN 0.488 nan 8.230 nan 0.000 0.433 40 C N -1.282 117.997 119.300 -0.035 0.000 2.440 40 C HA -0.101 4.359 4.460 -0.000 0.000 0.278 40 C C 2.810 177.821 174.990 0.035 0.000 1.295 40 C CA 0.211 59.256 59.018 0.046 0.000 1.738 40 C CB -0.442 27.369 27.740 0.119 0.000 1.987 40 C HN 0.328 nan 8.230 nan 0.000 0.492 41 V N 1.249 121.151 119.914 -0.019 0.000 2.295 41 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 41 V C 2.527 178.624 176.094 0.006 0.000 1.049 41 V CA 2.301 64.595 62.300 -0.010 0.000 1.024 41 V CB -0.616 31.178 31.823 -0.049 0.000 0.648 41 V HN 0.591 nan 8.190 nan 0.000 0.447 42 K N 0.237 120.634 120.400 -0.005 0.000 2.026 42 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 42 K C 2.176 178.792 176.600 0.028 0.000 1.048 42 K CA 1.611 57.899 56.287 0.002 0.000 0.929 42 K CB -0.426 32.068 32.500 -0.010 0.000 0.713 42 K HN 0.397 nan 8.250 nan 0.000 0.439 43 A N 0.898 123.750 122.820 0.054 0.000 1.902 43 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 43 A C 2.353 180.031 177.584 0.157 0.000 1.181 43 A CA 1.985 54.086 52.037 0.106 0.000 0.623 43 A CB -0.971 18.104 19.000 0.125 0.000 0.818 43 A HN 0.500 nan 8.150 nan 0.000 0.443 44 A N -0.326 122.571 122.820 0.128 0.000 1.930 44 A HA 0.224 4.544 4.320 -0.000 0.000 0.217 44 A C 2.462 180.116 177.584 0.117 0.000 1.175 44 A CA 1.856 53.982 52.037 0.148 0.000 0.627 44 A CB -0.905 18.158 19.000 0.105 0.000 0.815 44 A HN 1.050 nan 8.150 nan 0.000 0.443 45 A N -0.033 122.823 122.820 0.059 0.000 1.972 45 A HA 0.176 4.496 4.320 -0.000 0.000 0.219 45 A C 2.409 179.990 177.584 -0.004 0.000 1.169 45 A CA 1.809 53.861 52.037 0.026 0.000 0.635 45 A CB -0.896 18.109 19.000 0.007 0.000 0.810 45 A HN 1.081 nan 8.150 nan 0.000 0.446 46 A N -1.486 121.308 122.820 -0.044 0.000 2.076 46 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 46 A C 1.751 179.154 177.584 -0.301 0.000 1.160 46 A CA 1.464 53.397 52.037 -0.173 0.000 0.653 46 A CB -0.692 18.166 19.000 -0.236 0.000 0.801 46 A HN 0.687 nan 8.150 nan 0.000 0.455 47 H N -1.948 117.136 119.070 0.023 0.000 2.652 47 H HA 0.289 4.845 4.556 -0.000 0.000 0.274 47 H C 1.442 176.781 175.328 0.018 0.000 1.021 47 H CA 0.592 56.654 56.048 0.023 0.000 1.187 47 H CB 0.395 30.175 29.762 0.029 0.000 1.505 47 H HN 0.618 nan 8.280 nan 0.000 0.530 48 G N 0.752 109.604 108.800 0.086 0.000 2.131 48 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.223 48 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.223 48 G C 0.551 175.486 174.900 0.058 0.000 0.990 48 G CA 0.099 45.232 45.100 0.056 0.000 0.671 48 G HN 0.717 nan 8.290 nan 0.000 0.521 49 G N -1.314 107.532 108.800 0.076 0.000 3.013 49 G HA2 0.991 4.951 3.960 -0.000 0.000 0.278 49 G HA3 0.991 4.951 3.960 -0.000 0.000 0.278 49 G C -0.116 174.815 174.900 0.051 0.000 1.353 49 G CA 0.588 45.724 45.100 0.061 0.000 1.043 49 G HN 1.309 nan 8.290 nan 0.000 0.523 50 T N -3.052 111.529 114.554 0.045 0.000 2.887 50 T HA 0.754 5.104 4.350 -0.000 0.000 0.292 50 T C -0.475 174.262 174.700 0.061 0.000 1.087 50 T CA -0.372 61.753 62.100 0.041 0.000 1.009 50 T CB 1.359 70.239 68.868 0.021 0.000 1.203 50 T HN 1.605 nan 8.240 nan 0.000 0.518 51 V N -1.759 118.195 119.914 0.068 0.000 3.040 51 V HA 0.859 4.979 4.120 -0.000 0.000 0.312 51 V C -1.789 174.368 176.094 0.105 0.000 1.115 51 V CA -0.863 61.500 62.300 0.105 0.000 0.998 51 V CB 2.051 33.954 31.823 0.134 0.000 1.042 51 V HN 1.037 nan 8.190 nan 0.000 0.433 52 D N 2.170 122.649 120.400 0.132 0.000 2.469 52 D HA 0.395 5.035 4.640 -0.000 0.000 0.251 52 D C -1.650 174.700 176.300 0.083 0.000 1.173 52 D CA -0.212 53.849 54.000 0.102 0.000 0.882 52 D CB 1.379 42.277 40.800 0.163 0.000 1.129 52 D HN 0.595 nan 8.370 nan 0.000 0.549 53 F N 4.258 124.168 119.950 -0.067 0.000 2.411 53 F HA 0.517 5.044 4.527 -0.000 0.000 0.352 53 F C -0.173 175.560 175.800 -0.110 0.000 1.123 53 F CA -0.451 57.509 58.000 -0.067 0.000 1.044 53 F CB 0.639 39.608 39.000 -0.053 0.000 1.135 53 F HN 0.166 nan 8.300 nan 0.000 0.461 54 R N 4.129 124.409 120.500 -0.366 0.000 2.795 54 R HA 0.461 4.801 4.340 -0.000 0.000 0.275 54 R C -1.509 174.715 176.300 -0.127 0.000 0.981 54 R CA -1.219 54.724 56.100 -0.261 0.000 0.917 54 R CB 2.350 32.286 30.300 -0.605 0.000 1.202 54 R HN 0.486 nan 8.270 nan 0.000 0.469 55 Q N 1.470 121.344 119.800 0.123 0.000 2.331 55 Q HA 0.461 4.801 4.340 -0.000 0.000 0.272 55 Q C -1.725 174.466 176.000 0.319 0.000 1.062 55 Q CA -0.240 55.666 55.803 0.173 0.000 0.806 55 Q CB 2.669 31.470 28.738 0.105 0.000 1.312 55 Q HN 0.643 nan 8.270 nan 0.000 0.431 56 S N 2.639 118.474 115.700 0.226 0.000 2.556 56 S HA 0.493 4.963 4.470 -0.000 0.000 0.271 56 S C -0.430 174.218 174.600 0.080 0.000 1.135 56 S CA -0.474 57.806 58.200 0.134 0.000 0.858 56 S CB 1.003 64.153 63.200 -0.084 0.000 1.114 56 S HN 0.677 nan 8.310 nan 0.000 0.468 57 N N 1.438 120.173 118.700 0.059 0.000 2.280 57 N HA 0.117 4.856 4.740 -0.000 0.000 0.192 57 N C -0.596 174.848 175.510 -0.111 0.000 1.109 57 N CA 0.317 53.323 53.050 -0.073 0.000 0.855 57 N CB 0.036 38.423 38.487 -0.165 0.000 0.974 57 N HN 0.588 nan 8.380 nan 0.000 0.482 58 H N 0.654 119.754 119.070 0.051 0.000 2.556 58 H HA 0.094 4.650 4.556 -0.000 0.000 0.310 58 H C 0.827 176.085 175.328 -0.117 0.000 1.057 58 H CA -0.182 55.857 56.048 -0.015 0.000 1.264 58 H CB 2.094 31.779 29.762 -0.129 0.000 1.404 58 H HN 0.208 nan 8.280 nan 0.000 0.462 59 E N 3.242 123.318 120.200 -0.207 0.000 2.097 59 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 59 E C 1.971 178.375 176.600 -0.327 0.000 1.000 59 E CA 1.446 57.513 56.400 -0.554 0.000 0.804 59 E CB -0.085 29.124 29.700 -0.819 0.000 0.740 59 E HN 0.894 nan 8.360 nan 0.000 0.454 60 G N 0.302 108.961 108.800 -0.235 0.000 2.448 60 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 60 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 60 G C 1.390 176.106 174.900 -0.306 0.000 1.135 60 G CA 0.717 45.679 45.100 -0.230 0.000 0.784 60 G HN 0.393 nan 8.290 nan 0.000 0.543 61 E N -0.067 119.917 120.200 -0.360 0.000 2.107 61 E HA 0.027 4.377 4.350 -0.000 0.000 0.191 61 E C 2.392 178.487 176.600 -0.841 0.000 0.982 61 E CA 0.167 56.172 56.400 -0.659 0.000 0.809 61 E CB -0.152 29.122 29.700 -0.711 0.000 0.756 61 E HN 0.425 nan 8.360 nan 0.000 0.459 62 L N 0.246 121.165 121.223 -0.505 0.000 2.046 62 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 62 L C 2.478 179.211 176.870 -0.229 0.000 1.077 62 L CA 0.683 55.354 54.840 -0.281 0.000 0.747 62 L CB -0.315 41.677 42.059 -0.113 0.000 0.896 62 L HN 0.110 nan 8.230 nan 0.000 0.432 63 V N -0.243 119.492 119.914 -0.298 0.000 2.295 63 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 63 V C 2.151 177.949 176.094 -0.494 0.000 1.049 63 V CA 1.914 63.997 62.300 -0.362 0.000 1.024 63 V CB -0.501 31.111 31.823 -0.352 0.000 0.648 63 V HN 0.433 nan 8.190 nan 0.000 0.447 64 D N -0.927 119.240 120.400 -0.387 0.000 2.123 64 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 64 D C 1.937 178.256 176.300 0.032 0.000 0.992 64 D CA 1.301 55.168 54.000 -0.222 0.000 0.833 64 D CB -0.259 40.443 40.800 -0.164 0.000 0.954 64 D HN 0.528 nan 8.370 nan 0.000 0.455 65 W N 0.923 122.148 121.300 -0.124 0.000 2.402 65 W HA 0.056 4.716 4.660 -0.000 0.000 0.286 65 W C 2.352 178.807 176.519 -0.107 0.000 1.221 65 W CA -0.147 57.140 57.345 -0.096 0.000 1.257 65 W CB -1.067 28.336 29.460 -0.095 0.000 1.120 65 W HN 0.031 nan 8.180 nan 0.000 0.551 66 I N -0.884 119.737 120.570 0.085 0.000 2.315 66 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 66 I C 2.292 178.489 176.117 0.133 0.000 1.117 66 I CA 1.485 62.813 61.300 0.047 0.000 1.404 66 I CB -0.618 37.380 38.000 -0.004 0.000 1.071 66 I HN 0.034 nan 8.210 nan 0.000 0.419 67 H N -0.347 118.758 119.070 0.058 0.000 2.387 67 H HA -0.213 4.343 4.556 -0.000 0.000 0.299 67 H C 2.167 177.537 175.328 0.069 0.000 1.090 67 H CA 1.259 57.338 56.048 0.052 0.000 1.332 67 H CB 0.091 29.878 29.762 0.042 0.000 1.386 67 H HN 0.402 nan 8.280 nan 0.000 0.516 68 E N 1.000 121.331 120.200 0.217 0.000 2.106 68 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 68 E C 2.386 179.086 176.600 0.168 0.000 0.984 68 E CA 0.678 57.183 56.400 0.175 0.000 0.806 68 E CB -0.005 29.798 29.700 0.172 0.000 0.750 68 E HN 0.451 nan 8.360 nan 0.000 0.458 69 A N 1.357 124.219 122.820 0.070 0.000 1.972 69 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 69 A C 2.107 179.784 177.584 0.155 0.000 1.169 69 A CA 1.209 53.274 52.037 0.047 0.000 0.635 69 A CB -0.436 18.487 19.000 -0.128 0.000 0.810 69 A HN 0.189 nan 8.150 nan 0.000 0.446 70 R N -0.662 119.911 120.500 0.121 0.000 2.159 70 R HA -0.079 4.261 4.340 -0.000 0.000 0.237 70 R C 1.549 177.904 176.300 0.093 0.000 1.131 70 R CA 1.532 57.690 56.100 0.098 0.000 0.982 70 R CB -0.367 29.979 30.300 0.077 0.000 0.868 70 R HN 0.553 nan 8.270 nan 0.000 0.453 71 L N -0.752 120.538 121.223 0.111 0.000 2.470 71 L HA 0.096 4.436 4.340 -0.000 0.000 0.219 71 L C 1.146 178.063 176.870 0.077 0.000 1.071 71 L CA 0.451 55.338 54.840 0.080 0.000 0.850 71 L CB 0.093 42.193 42.059 0.069 0.000 1.040 71 L HN 0.123 nan 8.230 nan 0.000 0.475 72 N N -1.733 117.050 118.700 0.138 0.000 2.159 72 N HA 0.142 4.882 4.740 -0.000 0.000 0.217 72 N C -0.395 175.014 175.510 -0.168 0.000 1.223 72 N CA 0.034 53.091 53.050 0.012 0.000 0.896 72 N CB 1.025 39.497 38.487 -0.026 0.000 1.064 72 N HN 0.307 nan 8.380 nan 0.000 0.518 73 H N -0.846 118.233 119.070 0.015 0.000 2.834 73 H HA 0.259 4.815 4.556 -0.000 0.000 0.369 73 H C 0.919 176.256 175.328 0.015 0.000 1.174 73 H CA -0.938 55.117 56.048 0.012 0.000 1.165 73 H CB 1.309 31.077 29.762 0.010 0.000 1.820 73 H HN 0.069 nan 8.280 nan 0.000 0.558 74 C N -0.790 118.588 119.300 0.129 0.000 2.799 74 C HA 0.756 5.216 4.460 -0.000 0.000 0.267 74 C C 0.945 175.977 174.990 0.070 0.000 1.257 74 C CA 0.427 59.489 59.018 0.073 0.000 1.702 74 C CB -1.089 26.677 27.740 0.044 0.000 1.934 74 C HN 0.922 nan 8.230 nan 0.000 0.594 75 G N -0.112 108.741 108.800 0.088 0.000 2.356 75 G HA2 0.535 4.495 3.960 -0.000 0.000 0.294 75 G HA3 0.535 4.495 3.960 -0.000 0.000 0.294 75 G C -1.982 172.946 174.900 0.048 0.000 1.423 75 G CA -0.636 44.498 45.100 0.057 0.000 0.806 75 G HN 0.258 nan 8.290 nan 0.000 0.527 76 I N 0.186 120.771 120.570 0.026 0.000 2.569 76 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 76 I C -0.601 175.518 176.117 0.004 0.000 1.088 76 I CA -1.086 60.217 61.300 0.006 0.000 1.047 76 I CB 2.416 40.413 38.000 -0.005 0.000 1.237 76 I HN 0.250 nan 8.210 nan 0.000 0.421 77 V N 7.080 126.998 119.914 0.006 0.000 2.370 77 V HA 0.488 4.608 4.120 -0.000 0.000 0.283 77 V C -0.256 175.819 176.094 -0.031 0.000 1.023 77 V CA -0.480 61.817 62.300 -0.004 0.000 0.857 77 V CB 1.922 33.771 31.823 0.043 0.000 0.985 77 V HN 0.516 nan 8.190 nan 0.000 0.443 78 I N 4.582 125.108 120.570 -0.073 0.000 2.582 78 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 78 I C -0.938 175.082 176.117 -0.162 0.000 1.066 78 I CA -0.539 60.714 61.300 -0.079 0.000 1.053 78 I CB 2.109 40.083 38.000 -0.044 0.000 1.241 78 I HN 0.598 nan 8.210 nan 0.000 0.421 79 N N 8.754 127.377 118.700 -0.129 0.000 2.706 79 N HA 0.460 5.200 4.740 -0.000 0.000 0.240 79 N C -2.358 173.112 175.510 -0.067 0.000 1.039 79 N CA -2.440 50.502 53.050 -0.181 0.000 0.888 79 N CB 1.504 39.933 38.487 -0.096 0.000 1.128 79 N HN 0.302 nan 8.380 nan 0.000 0.512 80 P HA 0.134 nan 4.420 nan 0.000 0.245 80 P C 0.554 177.871 177.300 0.029 0.000 1.212 80 P CA 0.421 63.541 63.100 0.034 0.000 0.774 80 P CB 0.157 31.891 31.700 0.056 0.000 0.999 81 A N 0.999 123.834 122.820 0.025 0.000 5.481 81 A HA -0.329 3.991 4.320 -0.000 0.000 0.318 81 A C 2.073 179.641 177.584 -0.026 0.000 1.837 81 A CA 2.072 54.130 52.037 0.034 0.000 0.717 81 A CB -2.111 16.872 19.000 -0.028 0.000 1.349 81 A HN 0.282 nan 8.150 nan 0.000 0.388 82 A N -2.499 120.269 122.820 -0.087 0.000 1.978 82 A HA 0.005 4.325 4.320 -0.000 0.000 0.220 82 A C 1.891 179.477 177.584 0.004 0.000 1.170 82 A CA 2.267 54.298 52.037 -0.010 0.000 0.636 82 A CB -0.847 18.092 19.000 -0.102 0.000 0.810 82 A HN 0.967 nan 8.150 nan 0.000 0.448 83 Y N 0.564 120.872 120.300 0.014 0.000 2.403 83 Y HA -0.196 4.354 4.550 -0.000 0.000 0.291 83 Y C 2.859 178.749 175.900 -0.016 0.000 1.143 83 Y CA 0.429 58.535 58.100 0.009 0.000 1.257 83 Y CB -0.237 38.217 38.460 -0.011 0.000 0.984 83 Y HN 0.311 nan 8.280 nan 0.000 0.550 84 S N -0.573 115.124 115.700 -0.005 0.000 2.389 84 S HA -0.249 4.221 4.470 -0.000 0.000 0.231 84 S C 1.279 175.798 174.600 -0.135 0.000 1.052 84 S CA 1.683 59.791 58.200 -0.153 0.000 1.053 84 S CB -0.412 62.547 63.200 -0.402 0.000 0.886 84 S HN 0.584 nan 8.310 nan 0.000 0.456 85 H N 0.116 119.324 119.070 0.229 0.000 2.553 85 H HA 0.198 4.754 4.556 0.000 0.000 0.265 85 H C 1.963 177.505 175.328 0.357 0.000 0.964 85 H CA 1.467 57.656 56.048 0.234 0.000 1.156 85 H CB -0.076 29.820 29.762 0.224 0.000 1.411 85 H HN 0.652 nan 8.280 nan 0.000 0.558 86 T N -3.931 110.895 114.554 0.454 0.000 2.993 86 T HA 0.104 4.454 4.350 -0.000 0.000 0.260 86 T C 0.850 175.702 174.700 0.253 0.000 0.939 86 T CA -0.234 62.114 62.100 0.413 0.000 0.886 86 T CB 0.054 69.094 68.868 0.286 0.000 1.209 86 T HN 0.034 nan 8.240 nan 0.000 0.518 87 S N 1.587 117.404 115.700 0.195 0.000 2.464 87 S HA 0.443 4.913 4.470 -0.000 0.000 0.313 87 S C 1.160 175.628 174.600 -0.219 0.000 1.078 87 S CA -0.581 57.589 58.200 -0.051 0.000 1.096 87 S CB 0.407 63.561 63.200 -0.076 0.000 1.032 87 S HN 0.239 nan 8.310 nan 0.000 0.498 88 V N 5.351 125.005 119.914 -0.434 0.000 2.759 88 V HA -0.107 4.013 4.120 -0.000 0.000 0.256 88 V C 2.593 178.554 176.094 -0.221 0.000 1.080 88 V CA 1.974 63.992 62.300 -0.469 0.000 1.101 88 V CB -1.072 30.472 31.823 -0.465 0.000 0.698 88 V HN 0.902 nan 8.190 nan 0.000 0.477 89 A N 0.010 122.720 122.820 -0.184 0.000 1.930 89 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 89 A C 2.159 179.675 177.584 -0.113 0.000 1.175 89 A CA 1.646 53.600 52.037 -0.138 0.000 0.627 89 A CB -0.408 18.496 19.000 -0.160 0.000 0.815 89 A HN 0.506 nan 8.150 nan 0.000 0.443 90 I N -0.803 119.699 120.570 -0.114 0.000 2.353 90 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 90 I C 2.368 178.469 176.117 -0.028 0.000 1.119 90 I CA 0.798 62.054 61.300 -0.074 0.000 1.417 90 I CB -0.160 37.807 38.000 -0.055 0.000 1.078 90 I HN 0.422 nan 8.210 nan 0.000 0.421 91 L N 0.918 122.127 121.223 -0.023 0.000 2.012 91 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 91 L C 1.867 178.742 176.870 0.008 0.000 1.073 91 L CA 2.106 56.953 54.840 0.012 0.000 0.748 91 L CB -0.815 41.259 42.059 0.026 0.000 0.891 91 L HN 0.147 nan 8.230 nan 0.000 0.431 92 D N -0.193 120.199 120.400 -0.014 0.000 2.178 92 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 92 D C 2.168 178.491 176.300 0.038 0.000 0.974 92 D CA 1.349 55.352 54.000 0.005 0.000 0.841 92 D CB -0.091 40.704 40.800 -0.009 0.000 0.953 92 D HN 0.549 nan 8.370 nan 0.000 0.478 93 A N 0.384 123.226 122.820 0.038 0.000 1.897 93 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 93 A C 2.304 179.941 177.584 0.088 0.000 1.181 93 A CA 0.638 52.735 52.037 0.100 0.000 0.620 93 A CB -0.665 18.340 19.000 0.007 0.000 0.821 93 A HN 0.204 nan 8.150 nan 0.000 0.443 94 L N -0.348 120.903 121.223 0.046 0.000 2.191 94 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 94 L C 2.059 178.956 176.870 0.044 0.000 1.103 94 L CA 1.407 56.274 54.840 0.044 0.000 0.769 94 L CB -0.633 41.446 42.059 0.032 0.000 0.908 94 L HN 0.487 nan 8.230 nan 0.000 0.438 95 N N -0.929 117.796 118.700 0.041 0.000 2.453 95 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 95 N C 1.661 177.190 175.510 0.032 0.000 1.041 95 N CA 1.286 54.356 53.050 0.034 0.000 0.900 95 N CB 0.115 38.620 38.487 0.030 0.000 0.961 95 N HN 0.431 nan 8.380 nan 0.000 0.443 96 T N -2.738 111.841 114.554 0.042 0.000 3.067 96 T HA 0.045 4.395 4.350 -0.000 0.000 0.257 96 T C 1.071 175.789 174.700 0.030 0.000 1.105 96 T CA 0.117 62.234 62.100 0.028 0.000 1.104 96 T CB -0.426 68.453 68.868 0.018 0.000 0.925 96 T HN 0.085 nan 8.240 nan 0.000 0.498 97 C N 3.913 123.240 119.300 0.044 0.000 3.424 97 C HA 0.235 4.695 4.460 -0.000 0.000 0.577 97 C C 0.337 175.346 174.990 0.032 0.000 1.086 97 C CA -1.540 57.503 59.018 0.042 0.000 1.153 97 C CB -2.320 25.450 27.740 0.050 0.000 1.411 97 C HN 0.483 nan 8.230 nan 0.000 0.636 98 D N 1.153 121.567 120.400 0.024 0.000 2.472 98 D HA 0.255 4.895 4.640 -0.000 0.000 0.248 98 D C 1.282 177.594 176.300 0.020 0.000 1.174 98 D CA 1.641 55.653 54.000 0.020 0.000 0.883 98 D CB 0.748 41.557 40.800 0.014 0.000 1.149 98 D HN 0.757 nan 8.370 nan 0.000 0.488 99 G N 1.957 110.769 108.800 0.020 0.000 2.225 99 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 99 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 99 G C 0.272 175.185 174.900 0.021 0.000 0.988 99 G CA -0.104 45.007 45.100 0.018 0.000 0.625 99 G HN 0.477 nan 8.290 nan 0.000 0.527 100 L N 2.939 124.178 121.223 0.026 0.000 2.319 100 L HA 0.603 4.943 4.340 -0.000 0.000 0.280 100 L C -1.823 175.062 176.870 0.026 0.000 1.099 100 L CA -1.996 52.862 54.840 0.030 0.000 0.828 100 L CB 0.618 42.700 42.059 0.039 0.000 1.150 100 L HN -0.055 nan 8.230 nan 0.000 0.442 101 P HA 0.188 nan 4.420 nan 0.000 0.276 101 P C -1.307 176.004 177.300 0.018 0.000 1.235 101 P CA -0.119 62.992 63.100 0.018 0.000 0.772 101 P CB 0.939 32.647 31.700 0.014 0.000 0.871 102 V N 4.692 124.614 119.914 0.014 0.000 2.531 102 V HA 0.352 4.472 4.120 -0.000 0.000 0.301 102 V C -0.071 176.025 176.094 0.003 0.000 1.034 102 V CA -0.661 61.645 62.300 0.010 0.000 0.865 102 V CB 2.330 34.160 31.823 0.012 0.000 0.995 102 V HN 0.215 nan 8.190 nan 0.000 0.424 103 V N 3.843 123.754 119.914 -0.006 0.000 2.495 103 V HA 0.453 4.573 4.120 -0.000 0.000 0.298 103 V C -0.087 175.977 176.094 -0.051 0.000 1.031 103 V CA -0.647 61.644 62.300 -0.016 0.000 0.871 103 V CB 1.903 33.722 31.823 -0.006 0.000 0.988 103 V HN 0.959 nan 8.190 nan 0.000 0.432 104 E N 3.563 123.727 120.200 -0.059 0.000 2.174 104 E HA 0.606 4.956 4.350 -0.000 0.000 0.282 104 E C -1.544 174.935 176.600 -0.203 0.000 0.992 104 E CA -0.356 55.971 56.400 -0.123 0.000 0.803 104 E CB 1.736 31.406 29.700 -0.049 0.000 1.090 104 E HN 0.484 nan 8.360 nan 0.000 0.396 105 V N 5.255 124.938 119.914 -0.385 0.000 2.604 105 V HA 0.355 4.475 4.120 -0.000 0.000 0.305 105 V C -0.710 174.978 176.094 -0.676 0.000 1.043 105 V CA -0.798 61.236 62.300 -0.444 0.000 0.888 105 V CB 1.868 33.330 31.823 -0.601 0.000 0.995 105 V HN 0.710 nan 8.190 nan 0.000 0.429 106 H N 4.329 123.339 119.070 -0.100 0.000 2.689 106 H HA 0.482 5.038 4.556 0.000 0.000 0.346 106 H C 0.632 175.957 175.328 -0.005 0.000 1.037 106 H CA -0.512 55.519 56.048 -0.030 0.000 1.234 106 H CB 2.491 32.250 29.762 -0.005 0.000 1.572 106 H HN 0.485 nan 8.280 nan 0.000 0.524 107 I N 1.218 121.879 120.570 0.151 0.000 2.202 107 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 107 I C 1.359 177.518 176.117 0.071 0.000 1.091 107 I CA 0.998 62.386 61.300 0.146 0.000 1.368 107 I CB 0.097 38.261 38.000 0.273 0.000 1.058 107 I HN 0.412 nan 8.210 nan 0.000 0.410 108 S N 0.822 116.535 115.700 0.022 0.000 2.652 108 S HA 0.161 4.631 4.470 -0.000 0.000 0.270 108 S C 0.097 174.678 174.600 -0.030 0.000 1.243 108 S CA -0.738 57.403 58.200 -0.098 0.000 0.999 108 S CB 1.206 64.238 63.200 -0.280 0.000 0.973 108 S HN 0.209 nan 8.310 nan 0.000 0.544 109 N N 1.315 119.983 118.700 -0.053 0.000 2.521 109 N HA 0.146 4.886 4.740 -0.000 0.000 0.236 109 N C 1.053 176.495 175.510 -0.112 0.000 1.067 109 N CA -0.852 52.180 53.050 -0.029 0.000 0.939 109 N CB -0.282 38.206 38.487 0.003 0.000 1.201 109 N HN 0.771 nan 8.380 nan 0.000 0.511 110 I N 0.171 120.604 120.570 -0.228 0.000 2.700 110 I HA -0.141 4.029 4.170 -0.000 0.000 0.261 110 I C 0.833 176.705 176.117 -0.408 0.000 1.219 110 I CA 1.008 62.106 61.300 -0.336 0.000 1.463 110 I CB -0.279 37.445 38.000 -0.460 0.000 1.092 110 I HN 0.355 nan 8.210 nan 0.000 0.452 111 H N 1.442 120.390 119.070 -0.204 0.000 2.555 111 H HA 0.103 4.658 4.556 -0.000 0.000 0.269 111 H C 1.139 176.254 175.328 -0.356 0.000 0.988 111 H CA 0.694 56.482 56.048 -0.434 0.000 1.178 111 H CB 0.082 29.651 29.762 -0.322 0.000 1.373 111 H HN 0.653 nan 8.280 nan 0.000 0.588 112 Q N 0.286 120.034 119.800 -0.086 0.000 2.247 112 Q HA 0.166 4.506 4.340 -0.000 0.000 0.204 112 Q C 0.657 176.651 176.000 -0.009 0.000 0.872 112 Q CA -0.081 55.700 55.803 -0.036 0.000 0.951 112 Q CB 1.100 29.817 28.738 -0.036 0.000 1.099 112 Q HN 0.332 nan 8.270 nan 0.000 0.501 113 R N 0.394 120.895 120.500 0.002 0.000 2.936 113 R HA 0.291 4.631 4.340 -0.000 0.000 0.218 113 R C -0.345 175.896 176.300 -0.100 0.000 1.528 113 R CA -0.862 55.195 56.100 -0.071 0.000 1.005 113 R CB 0.426 30.638 30.300 -0.147 0.000 2.099 113 R HN -0.000 nan 8.270 nan 0.000 0.527 114 E N 1.750 121.740 120.200 -0.351 0.000 2.442 114 E HA -0.024 4.326 4.350 -0.000 0.000 0.262 114 E C -1.890 174.178 176.600 -0.887 0.000 1.004 114 E CA -0.804 55.243 56.400 -0.587 0.000 0.928 114 E CB 0.219 29.375 29.700 -0.907 0.000 0.937 114 E HN 0.244 nan 8.360 nan 0.000 0.446 115 P HA -0.206 nan 4.420 nan 0.000 0.217 115 P C 0.662 177.528 177.300 -0.723 0.000 1.148 115 P CA 1.164 63.618 63.100 -1.077 0.000 0.828 115 P CB -0.025 31.404 31.700 -0.453 0.000 0.783 116 F N -1.280 118.454 119.950 -0.360 0.000 2.604 116 F HA 0.102 4.628 4.527 -0.000 0.000 0.298 116 F C 1.679 177.246 175.800 -0.389 0.000 1.131 116 F CA 0.419 58.265 58.000 -0.257 0.000 1.457 116 F CB -1.195 37.705 39.000 -0.166 0.000 1.095 116 F HN -0.233 nan 8.300 nan 0.000 0.574 117 R N -0.213 119.780 120.500 -0.845 0.000 2.297 117 R HA 0.071 4.411 4.340 -0.000 0.000 0.197 117 R C 1.463 177.565 176.300 -0.329 0.000 0.943 117 R CA 0.561 56.112 56.100 -0.915 0.000 1.038 117 R CB -0.676 29.202 30.300 -0.703 0.000 0.957 117 R HN 0.543 nan 8.270 nan 0.000 0.484 118 H N -0.977 117.915 119.070 -0.297 0.000 2.457 118 H HA -0.046 4.510 4.556 -0.000 0.000 0.294 118 H C 0.647 175.963 175.328 -0.019 0.000 1.064 118 H CA 0.377 56.330 56.048 -0.157 0.000 1.330 118 H CB 0.197 29.930 29.762 -0.047 0.000 1.395 118 H HN 0.137 nan 8.280 nan 0.000 0.541 119 H N 0.557 119.667 119.070 0.066 0.000 2.457 119 H HA 0.303 4.859 4.556 -0.000 0.000 0.335 119 H C -1.002 174.381 175.328 0.092 0.000 1.115 119 H CA -0.270 55.802 56.048 0.040 0.000 1.219 119 H CB 1.873 31.609 29.762 -0.044 0.000 1.471 119 H HN 0.018 nan 8.280 nan 0.000 0.491 120 S N 4.317 119.595 115.700 -0.703 0.000 2.605 120 S HA 0.198 4.668 4.470 -0.000 0.000 0.308 120 S C 0.181 174.405 174.600 -0.627 0.000 1.113 120 S CA -0.637 57.268 58.200 -0.491 0.000 1.049 120 S CB 0.542 63.640 63.200 -0.171 0.000 1.001 120 S HN 0.646 nan 8.310 nan 0.000 0.480 121 Y N 3.082 123.235 120.300 -0.245 0.000 2.274 121 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 121 Y C 2.278 178.155 175.900 -0.038 0.000 1.145 121 Y CA 1.166 59.231 58.100 -0.058 0.000 1.203 121 Y CB 0.022 38.522 38.460 0.065 0.000 0.984 121 Y HN 0.585 nan 8.280 nan 0.000 0.533 122 V N -1.341 118.639 119.914 0.111 0.000 2.626 122 V HA -0.246 3.874 4.120 -0.000 0.000 0.252 122 V C 2.061 178.183 176.094 0.047 0.000 1.067 122 V CA 1.848 64.192 62.300 0.075 0.000 1.081 122 V CB -0.592 31.265 31.823 0.057 0.000 0.686 122 V HN 0.323 nan 8.190 nan 0.000 0.468 123 S N -0.375 115.336 115.700 0.018 0.000 2.419 123 S HA -0.257 4.213 4.470 -0.000 0.000 0.233 123 S C 1.942 176.559 174.600 0.029 0.000 1.016 123 S CA 1.273 59.485 58.200 0.020 0.000 0.974 123 S CB -0.274 62.924 63.200 -0.004 0.000 0.786 123 S HN 0.687 nan 8.310 nan 0.000 0.492 124 Q N 0.126 119.952 119.800 0.042 0.000 2.224 124 Q HA -0.056 4.284 4.340 -0.000 0.000 0.203 124 Q C 2.283 178.316 176.000 0.054 0.000 0.970 124 Q CA 1.077 56.917 55.803 0.062 0.000 0.865 124 Q CB -0.030 28.769 28.738 0.102 0.000 0.922 124 Q HN 0.270 nan 8.270 nan 0.000 0.445 125 R N 0.541 121.072 120.500 0.052 0.000 2.195 125 R HA 0.210 4.550 4.340 -0.000 0.000 0.197 125 R C -0.010 176.310 176.300 0.032 0.000 0.990 125 R CA 0.656 56.781 56.100 0.042 0.000 1.048 125 R CB -0.091 30.235 30.300 0.044 0.000 0.997 125 R HN 0.070 nan 8.270 nan 0.000 0.502 126 A N 1.407 124.245 122.820 0.030 0.000 2.540 126 A HA 0.039 4.359 4.320 -0.000 0.000 0.239 126 A C 0.218 177.814 177.584 0.019 0.000 1.061 126 A CA 0.310 52.360 52.037 0.022 0.000 0.758 126 A CB 0.119 19.131 19.000 0.019 0.000 0.991 126 A HN 0.497 nan 8.150 nan 0.000 0.502 127 D N 1.746 122.155 120.400 0.015 0.000 2.117 127 D HA 0.011 4.651 4.640 -0.000 0.000 0.198 127 D C 0.995 177.302 176.300 0.011 0.000 0.982 127 D CA 1.926 55.933 54.000 0.012 0.000 0.828 127 D CB 0.114 40.920 40.800 0.010 0.000 0.967 127 D HN 0.677 nan 8.370 nan 0.000 0.464 128 G N -0.309 108.497 108.800 0.010 0.000 2.563 128 G HA2 0.511 4.471 3.960 -0.000 0.000 0.302 128 G HA3 0.511 4.471 3.960 -0.000 0.000 0.302 128 G C -1.314 173.597 174.900 0.018 0.000 1.301 128 G CA -0.369 44.739 45.100 0.012 0.000 0.965 128 G HN -0.042 nan 8.290 nan 0.000 0.480 129 V N 0.646 120.578 119.914 0.031 0.000 2.638 129 V HA 0.595 4.715 4.120 -0.000 0.000 0.306 129 V C -0.577 175.557 176.094 0.068 0.000 1.052 129 V CA -0.711 61.622 62.300 0.054 0.000 0.885 129 V CB 1.771 33.644 31.823 0.083 0.000 0.999 129 V HN 0.601 nan 8.190 nan 0.000 0.424 130 V N 3.546 123.502 119.914 0.070 0.000 2.483 130 V HA 0.902 5.022 4.120 -0.000 0.000 0.297 130 V C 0.071 176.235 176.094 0.117 0.000 1.027 130 V CA -0.348 62.010 62.300 0.096 0.000 0.855 130 V CB 1.709 33.595 31.823 0.105 0.000 0.995 130 V HN 1.053 nan 8.190 nan 0.000 0.424 131 A N 3.058 125.966 122.820 0.146 0.000 2.414 131 A HA 0.801 5.121 4.320 -0.000 0.000 0.306 131 A C 0.787 178.442 177.584 0.118 0.000 1.054 131 A CA -0.006 52.127 52.037 0.161 0.000 0.724 131 A CB 1.602 20.714 19.000 0.187 0.000 1.267 131 A HN 2.067 nan 8.150 nan 0.000 0.418 132 G N -0.120 108.735 108.800 0.092 0.000 2.153 132 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.252 132 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.252 132 G C 0.592 175.531 174.900 0.064 0.000 0.994 132 G CA 0.481 45.616 45.100 0.059 0.000 0.698 132 G HN 1.268 nan 8.290 nan 0.000 0.521 133 C N 1.361 120.710 119.300 0.081 0.000 2.435 133 C HA 0.616 5.076 4.460 -0.000 0.000 0.326 133 C C 2.003 177.009 174.990 0.027 0.000 1.328 133 C CA 0.137 59.204 59.018 0.083 0.000 1.741 133 C CB -1.522 26.316 27.740 0.165 0.000 1.998 133 C HN 1.848 nan 8.230 nan 0.000 0.585 134 G N 1.419 110.244 108.800 0.041 0.000 2.633 134 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 134 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 134 G C 0.823 175.774 174.900 0.086 0.000 1.310 134 G CA 0.484 45.617 45.100 0.054 0.000 0.914 134 G HN 1.062 nan 8.290 nan 0.000 0.569 135 V N -2.011 117.973 119.914 0.116 0.000 2.913 135 V HA -0.052 4.068 4.120 -0.000 0.000 0.260 135 V C 2.430 178.585 176.094 0.102 0.000 1.098 135 V CA 2.887 65.307 62.300 0.200 0.000 1.121 135 V CB -0.556 31.326 31.823 0.100 0.000 0.714 135 V HN 0.856 nan 8.190 nan 0.000 0.487 136 Q N 1.281 121.041 119.800 -0.067 0.000 2.234 136 Q HA -0.097 4.243 4.340 -0.000 0.000 0.206 136 Q C 2.156 177.817 176.000 -0.564 0.000 0.980 136 Q CA 1.806 57.427 55.803 -0.303 0.000 0.869 136 Q CB -0.577 27.952 28.738 -0.349 0.000 0.912 136 Q HN 0.740 nan 8.270 nan 0.000 0.436 137 G N -0.540 108.075 108.800 -0.309 0.000 2.432 137 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 137 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 137 G C 0.756 175.570 174.900 -0.143 0.000 1.135 137 G CA 0.709 45.672 45.100 -0.229 0.000 0.767 137 G HN 0.416 nan 8.290 nan 0.000 0.550 138 Y N 0.438 120.687 120.300 -0.084 0.000 2.207 138 Y HA -0.125 4.425 4.550 -0.000 0.000 0.287 138 Y C 2.983 178.878 175.900 -0.010 0.000 1.156 138 Y CA 0.986 59.078 58.100 -0.013 0.000 1.182 138 Y CB -0.331 38.148 38.460 0.030 0.000 0.979 138 Y HN 0.073 nan 8.280 nan 0.000 0.521 139 V N -0.602 119.345 119.914 0.056 0.000 2.358 139 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 139 V C 2.064 178.257 176.094 0.165 0.000 1.047 139 V CA 1.636 63.969 62.300 0.056 0.000 1.035 139 V CB -0.848 30.951 31.823 -0.040 0.000 0.658 139 V HN 0.398 nan 8.190 nan 0.000 0.452 140 F N 1.029 121.022 119.950 0.071 0.000 2.091 140 F HA -0.189 4.337 4.527 -0.000 0.000 0.299 140 F C 2.535 178.348 175.800 0.022 0.000 1.103 140 F CA 1.030 59.053 58.000 0.038 0.000 1.228 140 F CB -0.858 38.156 39.000 0.022 0.000 0.984 140 F HN 0.312 nan 8.300 nan 0.000 0.477 141 G N 0.033 108.950 108.800 0.194 0.000 2.440 141 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 141 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 141 G C 1.657 176.610 174.900 0.088 0.000 1.154 141 G CA 1.042 46.200 45.100 0.097 0.000 0.767 141 G HN 0.226 nan 8.290 nan 0.000 0.552 142 V N 0.422 120.405 119.914 0.114 0.000 2.407 142 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 142 V C 2.676 178.794 176.094 0.039 0.000 1.055 142 V CA 2.247 64.602 62.300 0.093 0.000 1.049 142 V CB -0.266 31.633 31.823 0.127 0.000 0.662 142 V HN 0.395 nan 8.190 nan 0.000 0.455 143 E N -0.147 120.094 120.200 0.069 0.000 2.106 143 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 143 E C 2.293 178.863 176.600 -0.050 0.000 0.984 143 E CA 1.050 57.446 56.400 -0.007 0.000 0.806 143 E CB -0.144 29.627 29.700 0.118 0.000 0.750 143 E HN 0.424 nan 8.360 nan 0.000 0.458 144 R N 0.268 120.773 120.500 0.007 0.000 2.092 144 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 144 R C 1.869 178.152 176.300 -0.028 0.000 1.119 144 R CA 1.077 57.170 56.100 -0.012 0.000 0.970 144 R CB -0.311 29.994 30.300 0.008 0.000 0.864 144 R HN 0.149 nan 8.270 nan 0.000 0.440 145 I N 0.924 121.483 120.570 -0.018 0.000 2.226 145 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 145 I C 2.225 178.314 176.117 -0.047 0.000 1.100 145 I CA 1.556 62.847 61.300 -0.016 0.000 1.374 145 I CB -1.438 36.566 38.000 0.008 0.000 1.057 145 I HN 0.327 nan 8.210 nan 0.000 0.413 146 A N 0.830 123.586 122.820 -0.107 0.000 1.940 146 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 146 A C 2.512 180.012 177.584 -0.140 0.000 1.176 146 A CA 1.986 53.915 52.037 -0.180 0.000 0.631 146 A CB -0.624 18.082 19.000 -0.490 0.000 0.814 146 A HN 0.430 nan 8.150 nan 0.000 0.446 147 A N -0.881 121.866 122.820 -0.121 0.000 2.016 147 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 147 A C 2.082 179.644 177.584 -0.037 0.000 1.162 147 A CA 1.105 53.100 52.037 -0.070 0.000 0.662 147 A CB -0.336 18.630 19.000 -0.056 0.000 0.812 147 A HN 0.449 nan 8.150 nan 0.000 0.450 148 L N -1.272 119.933 121.223 -0.031 0.000 2.202 148 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 148 L C 2.963 179.828 176.870 -0.008 0.000 1.083 148 L CA 0.824 55.656 54.840 -0.014 0.000 0.790 148 L CB -0.372 41.682 42.059 -0.008 0.000 0.942 148 L HN 0.393 nan 8.230 nan 0.000 0.452 149 A N 0.416 123.229 122.820 -0.010 0.000 1.929 149 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 149 A C 1.642 179.225 177.584 -0.000 0.000 1.176 149 A CA 0.897 52.934 52.037 -0.001 0.000 0.628 149 A CB -1.084 17.918 19.000 0.003 0.000 0.816 149 A HN 0.354 nan 8.150 nan 0.000 0.444 150 G N 0.000 108.796 108.800 -0.007 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.100 45.100 0.000 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925