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_G 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 31.707 31.700 0.013 0.000 0.726 2 R N 0.825 121.335 120.500 0.016 0.000 2.536 2 R HA 0.806 5.147 4.340 0.000 0.000 0.279 2 R C 0.544 176.852 176.300 0.013 0.000 1.001 2 R CA -0.540 55.567 56.100 0.011 0.000 1.027 2 R CB 1.483 31.788 30.300 0.008 0.000 1.096 2 R HN 0.536 nan 8.270 nan 0.000 0.502 3 S N 0.931 116.636 115.700 0.009 0.000 2.722 3 S HA 0.213 4.683 4.470 0.000 0.000 0.292 3 S C 0.901 175.510 174.600 0.014 0.000 1.135 3 S CA -0.769 57.439 58.200 0.012 0.000 1.003 3 S CB 1.043 64.250 63.200 0.012 0.000 1.067 3 S HN 0.489 nan 8.310 nan 0.000 0.546 4 L N 0.912 122.147 121.223 0.020 0.000 2.351 4 L HA -0.025 4.315 4.340 0.000 0.000 0.220 4 L C 2.553 179.438 176.870 0.025 0.000 1.127 4 L CA 2.043 56.900 54.840 0.029 0.000 0.786 4 L CB -1.008 41.076 42.059 0.042 0.000 0.914 4 L HN 0.970 nan 8.230 nan 0.000 0.443 5 A N -1.598 121.233 122.820 0.019 0.000 2.030 5 A HA 0.001 4.321 4.320 0.000 0.000 0.215 5 A C 1.941 179.525 177.584 0.000 0.000 1.164 5 A CA 0.713 52.758 52.037 0.013 0.000 0.697 5 A CB -0.192 18.816 19.000 0.014 0.000 0.827 5 A HN 0.402 nan 8.150 nan 0.000 0.457 6 N N -0.150 118.547 118.700 -0.004 0.000 2.392 6 N HA 0.324 5.064 4.740 0.000 0.000 0.177 6 N C 0.039 175.528 175.510 -0.035 0.000 1.066 6 N CA 1.041 54.081 53.050 -0.015 0.000 0.895 6 N CB 0.564 39.045 38.487 -0.011 0.000 0.988 6 N HN 0.463 nan 8.380 nan 0.000 0.457 7 A N 0.409 123.206 122.820 -0.038 0.000 2.594 7 A HA 0.541 4.861 4.320 0.000 0.000 0.296 7 A C -2.859 174.691 177.584 -0.057 0.000 1.061 7 A CA -1.004 50.985 52.037 -0.080 0.000 0.689 7 A CB 1.488 20.441 19.000 -0.078 0.000 1.280 7 A HN -0.189 nan 8.150 nan 0.000 0.406 8 P HA 0.481 nan 4.420 nan 0.000 0.274 8 P C -0.589 176.773 177.300 0.104 0.000 1.246 8 P CA -0.157 62.944 63.100 0.001 0.000 0.795 8 P CB 0.519 32.219 31.700 -0.001 0.000 1.006 9 I N 1.211 121.859 120.570 0.129 0.000 2.342 9 I HA 0.265 4.435 4.170 0.000 0.000 0.291 9 I C 1.009 177.230 176.117 0.172 0.000 1.010 9 I CA -0.656 60.730 61.300 0.143 0.000 1.308 9 I CB 0.660 38.722 38.000 0.104 0.000 1.400 9 I HN 0.273 nan 8.210 nan 0.000 0.488 10 M N 7.918 127.596 119.600 0.130 0.000 2.162 10 M HA 0.389 4.869 4.480 0.000 0.000 0.356 10 M C -1.043 175.240 176.300 -0.029 0.000 1.303 10 M CA 0.176 55.458 55.300 -0.029 0.000 1.116 10 M CB 0.395 32.806 32.600 -0.316 0.000 1.632 10 M HN 0.362 nan 8.290 nan 0.000 0.469 11 I N 7.612 128.151 120.570 -0.052 0.000 2.354 11 I HA 0.318 4.489 4.170 0.000 0.000 0.286 11 I C -0.909 175.068 176.117 -0.234 0.000 1.007 11 I CA -0.375 60.876 61.300 -0.082 0.000 1.167 11 I CB 0.641 38.622 38.000 -0.032 0.000 1.320 11 I HN 0.770 nan 8.210 nan 0.000 0.458 12 L N 6.683 127.829 121.223 -0.129 0.000 2.317 12 L HA 0.502 4.842 4.340 0.000 0.000 0.281 12 L C 0.000 176.831 176.870 -0.066 0.000 1.024 12 L CA -0.475 54.314 54.840 -0.084 0.000 0.810 12 L CB 1.467 43.538 42.059 0.020 0.000 1.240 12 L HN 0.524 nan 8.230 nan 0.000 0.427 13 N N 1.808 120.476 118.700 -0.053 0.000 2.314 13 N HA 0.391 5.131 4.740 0.000 0.000 0.294 13 N C -0.144 175.396 175.510 0.051 0.000 1.029 13 N CA -0.291 52.754 53.050 -0.009 0.000 0.845 13 N CB 2.706 41.152 38.487 -0.067 0.000 1.321 13 N HN 0.748 nan 8.380 nan 0.000 0.481 14 G N 1.446 110.273 108.800 0.044 0.000 2.510 14 G HA2 0.363 4.323 3.960 0.000 0.000 0.280 14 G HA3 0.363 4.323 3.960 0.000 0.000 0.280 14 G C -2.484 172.398 174.900 -0.029 0.000 1.386 14 G CA -0.882 44.242 45.100 0.040 0.000 1.047 14 G HN 0.265 nan 8.290 nan 0.000 0.527 15 P HA 0.011 nan 4.420 nan 0.000 0.268 15 P C -0.109 177.109 177.300 -0.136 0.000 1.208 15 P CA 0.159 63.155 63.100 -0.173 0.000 0.777 15 P CB 0.529 32.002 31.700 -0.378 0.000 0.875 16 N N -0.470 118.165 118.700 -0.109 0.000 2.900 16 N HA -0.183 4.557 4.740 0.000 0.000 0.240 16 N C 0.993 176.435 175.510 -0.113 0.000 0.953 16 N CA 0.938 53.924 53.050 -0.107 0.000 0.950 16 N CB -1.678 36.733 38.487 -0.127 0.000 1.102 16 N HN 0.437 nan 8.380 nan 0.000 0.593 17 L N 1.565 122.740 121.223 -0.079 0.000 2.395 17 L HA -0.044 4.296 4.340 0.000 0.000 0.218 17 L C 2.109 178.965 176.870 -0.023 0.000 1.130 17 L CA 0.982 55.785 54.840 -0.061 0.000 0.826 17 L CB -0.370 41.689 42.059 -0.001 0.000 0.941 17 L HN 0.316 nan 8.230 nan 0.000 0.451 18 N N 1.153 119.850 118.700 -0.006 0.000 2.348 18 N HA -0.214 4.526 4.740 0.000 0.000 0.185 18 N C 1.356 176.862 175.510 -0.008 0.000 1.019 18 N CA 1.325 54.384 53.050 0.015 0.000 0.880 18 N CB -0.366 38.136 38.487 0.026 0.000 0.965 18 N HN 0.416 nan 8.380 nan 0.000 0.437 19 L N 0.156 121.355 121.223 -0.039 0.000 2.653 19 L HA 0.271 4.611 4.340 0.000 0.000 0.231 19 L C 0.374 177.212 176.870 -0.054 0.000 1.153 19 L CA -0.696 54.118 54.840 -0.043 0.000 0.933 19 L CB -0.174 41.852 42.059 -0.054 0.000 1.175 19 L HN 0.033 nan 8.230 nan 0.000 0.473 20 L N 1.454 122.643 121.223 -0.057 0.000 2.559 20 L HA 0.137 4.477 4.340 0.000 0.000 0.282 20 L C 1.279 178.144 176.870 -0.008 0.000 1.232 20 L CA 1.487 56.301 54.840 -0.044 0.000 0.885 20 L CB 0.307 42.358 42.059 -0.013 0.000 1.131 20 L HN 0.377 nan 8.230 nan 0.000 0.498 21 G N 3.088 111.899 108.800 0.017 0.000 2.143 21 G HA2 -0.290 3.671 3.960 0.000 0.000 0.249 21 G HA3 -0.290 3.671 3.960 0.000 0.000 0.249 21 G C 0.600 175.512 174.900 0.020 0.000 0.981 21 G CA 0.579 45.696 45.100 0.028 0.000 0.665 21 G HN 0.672 nan 8.290 nan 0.000 0.528 22 Q N -0.954 118.854 119.800 0.013 0.000 2.140 22 Q HA 0.214 4.554 4.340 0.000 0.000 0.227 22 Q C 0.800 176.811 176.000 0.018 0.000 0.798 22 Q CA 0.101 55.911 55.803 0.011 0.000 0.987 22 Q CB 1.054 29.793 28.738 0.000 0.000 1.161 22 Q HN 0.677 nan 8.270 nan 0.000 0.480 23 R N -0.600 119.919 120.500 0.032 0.000 2.634 23 R HA 0.176 4.516 4.340 0.000 0.000 0.263 23 R C -1.335 175.029 176.300 0.108 0.000 1.060 23 R CA -0.489 55.640 56.100 0.049 0.000 0.898 23 R CB 0.481 30.796 30.300 0.026 0.000 1.253 23 R HN 0.057 nan 8.270 nan 0.000 0.461 24 Q N 0.502 120.372 119.800 0.116 0.000 2.439 24 Q HA -0.146 4.194 4.340 0.000 0.000 0.325 24 Q C -1.696 174.410 176.000 0.176 0.000 1.372 24 Q CA 0.649 56.547 55.803 0.159 0.000 0.909 24 Q CB -1.070 27.826 28.738 0.264 0.000 1.167 24 Q HN 0.561 nan 8.270 nan 0.000 0.418 25 P HA -0.238 nan 4.420 nan 0.000 0.216 25 P C 1.353 178.691 177.300 0.064 0.000 1.153 25 P CA 2.171 65.328 63.100 0.095 0.000 0.848 25 P CB -0.009 31.726 31.700 0.059 0.000 0.787 26 E N -0.020 120.203 120.200 0.038 0.000 2.267 26 E HA -0.169 4.181 4.350 0.000 0.000 0.197 26 E C 1.949 178.530 176.600 -0.031 0.000 0.998 26 E CA 1.401 57.805 56.400 0.006 0.000 0.830 26 E CB -1.344 28.357 29.700 0.002 0.000 0.751 26 E HN 0.326 nan 8.360 nan 0.000 0.491 27 I N -2.470 118.068 120.570 -0.053 0.000 2.729 27 I HA 0.053 4.223 4.170 0.000 0.000 0.256 27 I C 1.836 177.754 176.117 -0.332 0.000 1.115 27 I CA 0.560 61.716 61.300 -0.240 0.000 1.446 27 I CB 0.396 38.182 38.000 -0.357 0.000 1.176 27 I HN 0.283 nan 8.210 nan 0.000 0.446 28 Y N 0.849 121.171 120.300 0.036 0.000 2.444 28 Y HA 0.429 4.979 4.550 0.000 0.000 0.249 28 Y C 1.223 177.149 175.900 0.042 0.000 1.134 28 Y CA 0.303 58.431 58.100 0.048 0.000 1.261 28 Y CB 0.462 38.952 38.460 0.051 0.000 1.143 28 Y HN 0.203 nan 8.280 nan 0.000 0.523 29 G N 0.449 109.339 108.800 0.150 0.000 2.728 29 G HA2 -0.218 3.742 3.960 0.000 0.000 0.294 29 G HA3 -0.218 3.742 3.960 0.000 0.000 0.294 29 G C 0.423 175.375 174.900 0.087 0.000 1.342 29 G CA -0.145 45.011 45.100 0.093 0.000 0.866 29 G HN 0.407 nan 8.290 nan 0.000 0.534 30 S N -0.770 114.962 115.700 0.054 0.000 2.578 30 S HA 0.356 4.826 4.470 0.000 0.000 0.231 30 S C 0.093 174.707 174.600 0.024 0.000 0.994 30 S CA 0.469 58.692 58.200 0.038 0.000 0.956 30 S CB 0.493 63.709 63.200 0.026 0.000 0.870 30 S HN 0.639 nan 8.310 nan 0.000 0.494 31 D N 3.548 123.962 120.400 0.024 0.000 2.304 31 D HA 0.316 4.956 4.640 0.000 0.000 0.247 31 D C 0.676 176.975 176.300 -0.001 0.000 1.089 31 D CA 0.335 54.336 54.000 0.002 0.000 0.910 31 D CB 1.718 42.515 40.800 -0.005 0.000 1.199 31 D HN 0.448 nan 8.370 nan 0.000 0.426 32 T N -1.226 113.315 114.554 -0.022 0.000 2.849 32 T HA 0.172 4.522 4.350 0.000 0.000 0.276 32 T C 1.227 175.900 174.700 -0.045 0.000 0.971 32 T CA -0.755 61.330 62.100 -0.025 0.000 0.949 32 T CB 0.860 69.711 68.868 -0.029 0.000 1.093 32 T HN 0.097 nan 8.240 nan 0.000 0.545 33 L N 1.061 122.269 121.223 -0.026 0.000 2.093 33 L HA 0.168 4.508 4.340 0.000 0.000 0.208 33 L C 2.804 179.597 176.870 -0.129 0.000 1.085 33 L CA 2.147 56.981 54.840 -0.010 0.000 0.755 33 L CB -1.481 40.629 42.059 0.085 0.000 0.904 33 L HN 0.941 nan 8.230 nan 0.000 0.435 34 A N -0.991 121.754 122.820 -0.125 0.000 1.933 34 A HA -0.215 4.105 4.320 0.000 0.000 0.218 34 A C 1.974 179.424 177.584 -0.223 0.000 1.175 34 A CA 1.849 53.770 52.037 -0.193 0.000 0.628 34 A CB -0.654 18.276 19.000 -0.117 0.000 0.814 34 A HN 0.494 nan 8.150 nan 0.000 0.444 35 D N -0.223 120.082 120.400 -0.158 0.000 2.144 35 D HA -0.094 4.546 4.640 0.000 0.000 0.199 35 D C 2.092 178.276 176.300 -0.192 0.000 0.984 35 D CA 1.430 55.344 54.000 -0.142 0.000 0.834 35 D CB -0.336 40.411 40.800 -0.088 0.000 0.955 35 D HN 0.258 nan 8.370 nan 0.000 0.465 36 V N 1.172 120.943 119.914 -0.240 0.000 2.307 36 V HA -0.216 3.904 4.120 0.000 0.000 0.245 36 V C 2.514 178.350 176.094 -0.430 0.000 1.045 36 V CA 1.772 63.888 62.300 -0.306 0.000 1.024 36 V CB -0.507 31.097 31.823 -0.365 0.000 0.651 36 V HN 0.202 nan 8.190 nan 0.000 0.449 37 E N 0.524 120.251 120.200 -0.790 0.000 2.085 37 E HA -0.266 4.084 4.350 0.000 0.000 0.194 37 E C 2.175 178.503 176.600 -0.454 0.000 0.994 37 E CA 1.596 57.343 56.400 -1.089 0.000 0.801 37 E CB -0.267 28.605 29.700 -1.380 0.000 0.743 37 E HN 0.558 nan 8.360 nan 0.000 0.453 38 A N 0.861 123.489 122.820 -0.320 0.000 1.933 38 A HA -0.126 4.194 4.320 0.000 0.000 0.218 38 A C 2.200 179.707 177.584 -0.127 0.000 1.175 38 A CA 1.038 52.966 52.037 -0.182 0.000 0.628 38 A CB -0.563 18.352 19.000 -0.141 0.000 0.814 38 A HN 0.334 nan 8.150 nan 0.000 0.444 39 L N -0.934 120.212 121.223 -0.129 0.000 2.083 39 L HA -0.240 4.100 4.340 0.000 0.000 0.209 39 L C 2.647 179.498 176.870 -0.030 0.000 1.083 39 L CA 1.215 56.014 54.840 -0.069 0.000 0.752 39 L CB -0.570 41.452 42.059 -0.062 0.000 0.899 39 L HN 0.493 nan 8.230 nan 0.000 0.433 40 C N -1.320 117.957 119.300 -0.038 0.000 2.440 40 C HA -0.095 4.365 4.460 0.000 0.000 0.278 40 C C 2.797 177.809 174.990 0.037 0.000 1.295 40 C CA 0.225 59.270 59.018 0.044 0.000 1.738 40 C CB -0.405 27.409 27.740 0.123 0.000 1.987 40 C HN 0.328 nan 8.230 nan 0.000 0.492 41 V N 1.218 121.123 119.914 -0.016 0.000 2.343 41 V HA -0.226 3.894 4.120 0.000 0.000 0.247 41 V C 2.503 178.601 176.094 0.006 0.000 1.051 41 V CA 2.217 64.513 62.300 -0.007 0.000 1.036 41 V CB -0.600 31.196 31.823 -0.045 0.000 0.654 41 V HN 0.594 nan 8.190 nan 0.000 0.451 42 K N 0.380 120.777 120.400 -0.005 0.000 2.025 42 K HA -0.118 4.202 4.320 0.000 0.000 0.207 42 K C 2.186 178.801 176.600 0.025 0.000 1.049 42 K CA 1.504 57.792 56.287 0.001 0.000 0.933 42 K CB -0.408 32.085 32.500 -0.011 0.000 0.714 42 K HN 0.378 nan 8.250 nan 0.000 0.438 43 A N 0.936 123.787 122.820 0.051 0.000 1.908 43 A HA -0.117 4.204 4.320 0.000 0.000 0.218 43 A C 2.335 180.014 177.584 0.158 0.000 1.181 43 A CA 1.981 54.079 52.037 0.102 0.000 0.627 43 A CB -0.909 18.163 19.000 0.121 0.000 0.818 43 A HN 0.503 nan 8.150 nan 0.000 0.445 44 A N -0.392 122.506 122.820 0.129 0.000 1.929 44 A HA 0.266 4.586 4.320 0.000 0.000 0.216 44 A C 2.457 180.110 177.584 0.116 0.000 1.176 44 A CA 1.726 53.852 52.037 0.149 0.000 0.628 44 A CB -0.876 18.189 19.000 0.107 0.000 0.816 44 A HN 1.020 nan 8.150 nan 0.000 0.444 45 A N 0.060 122.914 122.820 0.058 0.000 1.933 45 A HA 0.163 4.483 4.320 0.000 0.000 0.218 45 A C 2.401 179.979 177.584 -0.010 0.000 1.175 45 A CA 1.835 53.886 52.037 0.024 0.000 0.628 45 A CB -0.913 18.090 19.000 0.005 0.000 0.814 45 A HN 1.084 nan 8.150 nan 0.000 0.444 46 A N -1.565 121.225 122.820 -0.050 0.000 2.125 46 A HA -0.160 4.160 4.320 0.000 0.000 0.219 46 A C 1.731 179.111 177.584 -0.339 0.000 1.156 46 A CA 1.421 53.350 52.037 -0.181 0.000 0.671 46 A CB -0.696 18.165 19.000 -0.233 0.000 0.794 46 A HN 0.690 nan 8.150 nan 0.000 0.459 47 H N -1.948 117.137 119.070 0.024 0.000 2.652 47 H HA 0.280 4.837 4.556 0.000 0.000 0.274 47 H C 1.479 176.818 175.328 0.018 0.000 1.021 47 H CA 0.622 56.684 56.048 0.023 0.000 1.187 47 H CB 0.449 30.229 29.762 0.030 0.000 1.505 47 H HN 0.612 nan 8.280 nan 0.000 0.530 48 G N 0.745 109.591 108.800 0.077 0.000 2.131 48 G HA2 -0.198 3.762 3.960 0.000 0.000 0.223 48 G HA3 -0.198 3.762 3.960 0.000 0.000 0.223 48 G C 0.569 175.503 174.900 0.056 0.000 0.990 48 G CA 0.105 45.237 45.100 0.052 0.000 0.671 48 G HN 0.718 nan 8.290 nan 0.000 0.521 49 G N -1.273 107.572 108.800 0.075 0.000 2.932 49 G HA2 0.986 4.946 3.960 0.000 0.000 0.283 49 G HA3 0.986 4.946 3.960 0.000 0.000 0.283 49 G C -0.071 174.860 174.900 0.051 0.000 1.336 49 G CA 0.607 45.744 45.100 0.061 0.000 1.056 49 G HN 1.338 nan 8.290 nan 0.000 0.522 50 T N -3.139 111.442 114.554 0.045 0.000 2.864 50 T HA 0.755 5.106 4.350 0.000 0.000 0.289 50 T C -0.463 174.275 174.700 0.062 0.000 1.082 50 T CA -0.320 61.805 62.100 0.042 0.000 1.009 50 T CB 1.361 70.241 68.868 0.020 0.000 1.234 50 T HN 1.613 nan 8.240 nan 0.000 0.526 51 V N -1.739 118.216 119.914 0.070 0.000 3.040 51 V HA 0.861 4.981 4.120 0.000 0.000 0.312 51 V C -1.804 174.354 176.094 0.107 0.000 1.115 51 V CA -0.876 61.489 62.300 0.107 0.000 0.998 51 V CB 2.057 33.964 31.823 0.139 0.000 1.042 51 V HN 1.045 nan 8.190 nan 0.000 0.433 52 D N 2.048 122.528 120.400 0.133 0.000 2.421 52 D HA 0.390 5.030 4.640 0.000 0.000 0.254 52 D C -1.636 174.710 176.300 0.077 0.000 1.238 52 D CA -0.195 53.866 54.000 0.102 0.000 0.919 52 D CB 1.316 42.218 40.800 0.170 0.000 1.152 52 D HN 0.592 nan 8.370 nan 0.000 0.552 53 F N 4.146 124.058 119.950 -0.064 0.000 2.411 53 F HA 0.526 5.053 4.527 0.000 0.000 0.352 53 F C -0.167 175.567 175.800 -0.110 0.000 1.123 53 F CA -0.430 57.532 58.000 -0.063 0.000 1.044 53 F CB 0.645 39.615 39.000 -0.050 0.000 1.135 53 F HN 0.160 nan 8.300 nan 0.000 0.461 54 R N 4.237 124.520 120.500 -0.361 0.000 2.771 54 R HA 0.447 4.787 4.340 0.000 0.000 0.274 54 R C -1.514 174.713 176.300 -0.123 0.000 0.987 54 R CA -1.212 54.729 56.100 -0.265 0.000 0.908 54 R CB 2.363 32.296 30.300 -0.612 0.000 1.213 54 R HN 0.496 nan 8.270 nan 0.000 0.468 55 Q N 1.427 121.302 119.800 0.126 0.000 2.331 55 Q HA 0.488 4.829 4.340 0.000 0.000 0.272 55 Q C -1.688 174.514 176.000 0.336 0.000 1.062 55 Q CA -0.263 55.649 55.803 0.181 0.000 0.806 55 Q CB 2.713 31.519 28.738 0.113 0.000 1.312 55 Q HN 0.642 nan 8.270 nan 0.000 0.431 56 S N 2.403 118.247 115.700 0.239 0.000 2.556 56 S HA 0.483 4.953 4.470 0.000 0.000 0.271 56 S C -0.473 174.182 174.600 0.092 0.000 1.135 56 S CA -0.473 57.816 58.200 0.149 0.000 0.858 56 S CB 1.001 64.162 63.200 -0.065 0.000 1.114 56 S HN 0.678 nan 8.310 nan 0.000 0.468 57 N N 1.421 120.160 118.700 0.065 0.000 2.280 57 N HA 0.130 4.870 4.740 0.000 0.000 0.192 57 N C -0.644 174.809 175.510 -0.095 0.000 1.109 57 N CA 0.333 53.347 53.050 -0.060 0.000 0.855 57 N CB 0.038 38.424 38.487 -0.167 0.000 0.974 57 N HN 0.572 nan 8.380 nan 0.000 0.482 58 H N 0.462 119.565 119.070 0.055 0.000 2.511 58 H HA 0.102 4.658 4.556 0.000 0.000 0.328 58 H C 0.822 176.070 175.328 -0.134 0.000 1.044 58 H CA -0.240 55.797 56.048 -0.019 0.000 1.212 58 H CB 2.242 31.927 29.762 -0.128 0.000 1.428 58 H HN 0.189 nan 8.280 nan 0.000 0.483 59 E N 3.271 123.333 120.200 -0.229 0.000 2.070 59 E HA -0.160 4.190 4.350 0.000 0.000 0.197 59 E C 1.969 178.363 176.600 -0.344 0.000 1.004 59 E CA 1.463 57.511 56.400 -0.587 0.000 0.805 59 E CB -0.132 29.024 29.700 -0.907 0.000 0.744 59 E HN 0.900 nan 8.360 nan 0.000 0.451 60 G N 0.476 109.125 108.800 -0.253 0.000 2.448 60 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 60 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 60 G C 1.404 176.114 174.900 -0.316 0.000 1.127 60 G CA 0.837 45.792 45.100 -0.242 0.000 0.766 60 G HN 0.423 nan 8.290 nan 0.000 0.552 61 E N -0.098 119.878 120.200 -0.373 0.000 2.107 61 E HA 0.018 4.368 4.350 0.000 0.000 0.191 61 E C 2.414 178.504 176.600 -0.850 0.000 0.982 61 E CA 0.191 56.195 56.400 -0.659 0.000 0.809 61 E CB -0.158 29.112 29.700 -0.716 0.000 0.756 61 E HN 0.442 nan 8.360 nan 0.000 0.459 62 L N 0.247 121.162 121.223 -0.513 0.000 2.083 62 L HA -0.158 4.182 4.340 0.000 0.000 0.209 62 L C 2.450 179.178 176.870 -0.235 0.000 1.083 62 L CA 0.602 55.270 54.840 -0.285 0.000 0.752 62 L CB -0.255 41.733 42.059 -0.118 0.000 0.899 62 L HN 0.108 nan 8.230 nan 0.000 0.433 63 V N -0.328 119.402 119.914 -0.306 0.000 2.343 63 V HA -0.278 3.842 4.120 0.000 0.000 0.247 63 V C 2.108 177.888 176.094 -0.523 0.000 1.051 63 V CA 1.816 63.895 62.300 -0.368 0.000 1.036 63 V CB -0.478 31.134 31.823 -0.351 0.000 0.654 63 V HN 0.426 nan 8.190 nan 0.000 0.451 64 D N -0.932 119.227 120.400 -0.402 0.000 2.117 64 D HA -0.180 4.461 4.640 0.000 0.000 0.197 64 D C 1.952 178.262 176.300 0.015 0.000 0.987 64 D CA 1.187 55.045 54.000 -0.237 0.000 0.829 64 D CB -0.232 40.454 40.800 -0.189 0.000 0.961 64 D HN 0.518 nan 8.370 nan 0.000 0.460 65 W N 0.948 122.172 121.300 -0.127 0.000 2.425 65 W HA 0.083 4.743 4.660 0.000 0.000 0.277 65 W C 2.288 178.740 176.519 -0.113 0.000 1.231 65 W CA -0.179 57.106 57.345 -0.100 0.000 1.248 65 W CB -1.018 28.383 29.460 -0.099 0.000 1.117 65 W HN 0.024 nan 8.180 nan 0.000 0.568 66 I N -0.948 119.670 120.570 0.079 0.000 2.315 66 I HA -0.295 3.875 4.170 0.000 0.000 0.248 66 I C 2.276 178.471 176.117 0.131 0.000 1.117 66 I CA 1.408 62.734 61.300 0.044 0.000 1.404 66 I CB -0.541 37.456 38.000 -0.004 0.000 1.071 66 I HN 0.025 nan 8.210 nan 0.000 0.419 67 H N -0.381 118.721 119.070 0.054 0.000 2.389 67 H HA -0.189 4.367 4.556 0.000 0.000 0.299 67 H C 2.146 177.513 175.328 0.065 0.000 1.081 67 H CA 1.135 57.211 56.048 0.047 0.000 1.345 67 H CB 0.153 29.937 29.762 0.038 0.000 1.393 67 H HN 0.382 nan 8.280 nan 0.000 0.520 68 E N 1.056 121.382 120.200 0.211 0.000 2.106 68 E HA -0.145 4.205 4.350 0.000 0.000 0.192 68 E C 2.380 179.076 176.600 0.159 0.000 0.984 68 E CA 0.717 57.219 56.400 0.169 0.000 0.806 68 E CB -0.014 29.786 29.700 0.166 0.000 0.750 68 E HN 0.445 nan 8.360 nan 0.000 0.458 69 A N 1.261 124.118 122.820 0.063 0.000 1.972 69 A HA -0.159 4.161 4.320 0.000 0.000 0.219 69 A C 2.094 179.766 177.584 0.147 0.000 1.169 69 A CA 1.220 53.280 52.037 0.038 0.000 0.635 69 A CB -0.436 18.490 19.000 -0.123 0.000 0.810 69 A HN 0.192 nan 8.150 nan 0.000 0.446 70 R N -0.679 119.892 120.500 0.118 0.000 2.152 70 R HA -0.048 4.292 4.340 0.000 0.000 0.232 70 R C 1.586 177.941 176.300 0.091 0.000 1.117 70 R CA 1.459 57.616 56.100 0.095 0.000 0.981 70 R CB -0.344 30.001 30.300 0.074 0.000 0.870 70 R HN 0.552 nan 8.270 nan 0.000 0.451 71 L N -0.682 120.606 121.223 0.109 0.000 2.357 71 L HA 0.081 4.421 4.340 0.000 0.000 0.211 71 L C 1.251 178.170 176.870 0.081 0.000 1.075 71 L CA 0.539 55.427 54.840 0.080 0.000 0.830 71 L CB 0.040 42.141 42.059 0.070 0.000 0.996 71 L HN 0.123 nan 8.230 nan 0.000 0.467 72 N N -1.800 116.987 118.700 0.146 0.000 2.171 72 N HA 0.130 4.870 4.740 0.000 0.000 0.212 72 N C -0.340 175.088 175.510 -0.136 0.000 1.184 72 N CA 0.062 53.132 53.050 0.035 0.000 0.888 72 N CB 0.975 39.472 38.487 0.016 0.000 1.038 72 N HN 0.307 nan 8.380 nan 0.000 0.517 73 H N -0.912 118.167 119.070 0.015 0.000 2.855 73 H HA 0.265 4.821 4.556 0.000 0.000 0.363 73 H C 0.930 176.267 175.328 0.015 0.000 1.185 73 H CA -0.947 55.108 56.048 0.012 0.000 1.174 73 H CB 1.287 31.055 29.762 0.011 0.000 1.857 73 H HN 0.059 nan 8.280 nan 0.000 0.565 74 C N -0.933 118.442 119.300 0.125 0.000 2.799 74 C HA 0.765 5.225 4.460 0.000 0.000 0.267 74 C C 0.927 175.959 174.990 0.070 0.000 1.257 74 C CA 0.368 59.429 59.018 0.072 0.000 1.702 74 C CB -1.011 26.754 27.740 0.042 0.000 1.934 74 C HN 0.915 nan 8.230 nan 0.000 0.594 75 G N -0.029 108.825 108.800 0.090 0.000 2.368 75 G HA2 0.533 4.493 3.960 0.000 0.000 0.293 75 G HA3 0.533 4.493 3.960 0.000 0.000 0.293 75 G C -1.920 173.010 174.900 0.051 0.000 1.467 75 G CA -0.644 44.491 45.100 0.058 0.000 0.804 75 G HN 0.238 nan 8.290 nan 0.000 0.535 76 I N 0.257 120.842 120.570 0.026 0.000 2.498 76 I HA 0.474 4.644 4.170 0.000 0.000 0.290 76 I C -0.519 175.600 176.117 0.003 0.000 1.032 76 I CA -1.159 60.144 61.300 0.006 0.000 1.073 76 I CB 2.365 40.361 38.000 -0.005 0.000 1.251 76 I HN 0.227 nan 8.210 nan 0.000 0.426 77 V N 7.123 127.039 119.914 0.003 0.000 2.370 77 V HA 0.477 4.597 4.120 0.000 0.000 0.283 77 V C -0.285 175.785 176.094 -0.040 0.000 1.023 77 V CA -0.508 61.785 62.300 -0.012 0.000 0.857 77 V CB 1.986 33.830 31.823 0.035 0.000 0.985 77 V HN 0.512 nan 8.190 nan 0.000 0.443 78 I N 4.699 125.219 120.570 -0.084 0.000 2.498 78 I HA 0.535 4.705 4.170 0.000 0.000 0.290 78 I C -0.846 175.164 176.117 -0.179 0.000 1.032 78 I CA -0.504 60.742 61.300 -0.091 0.000 1.073 78 I CB 1.905 39.875 38.000 -0.051 0.000 1.251 78 I HN 0.592 nan 8.210 nan 0.000 0.426 79 N N 9.089 127.701 118.700 -0.147 0.000 2.621 79 N HA 0.446 5.186 4.740 0.000 0.000 0.237 79 N C -2.335 173.134 175.510 -0.069 0.000 0.997 79 N CA -2.402 50.534 53.050 -0.190 0.000 0.918 79 N CB 1.485 39.910 38.487 -0.103 0.000 1.122 79 N HN 0.315 nan 8.380 nan 0.000 0.510 80 P HA 0.161 nan 4.420 nan 0.000 0.249 80 P C 0.510 177.825 177.300 0.026 0.000 1.229 80 P CA 0.366 63.485 63.100 0.030 0.000 0.788 80 P CB 0.210 31.940 31.700 0.050 0.000 1.072 81 A N 0.983 123.819 122.820 0.027 0.000 5.483 81 A HA -0.321 3.999 4.320 0.000 0.000 0.309 81 A C 2.057 179.622 177.584 -0.032 0.000 1.898 81 A CA 1.927 53.984 52.037 0.034 0.000 0.716 81 A CB -2.146 16.840 19.000 -0.024 0.000 1.309 81 A HN 0.279 nan 8.150 nan 0.000 0.380 82 A N -2.450 120.314 122.820 -0.092 0.000 1.978 82 A HA -0.007 4.313 4.320 0.000 0.000 0.220 82 A C 1.881 179.453 177.584 -0.021 0.000 1.170 82 A CA 2.320 54.343 52.037 -0.023 0.000 0.636 82 A CB -0.849 18.069 19.000 -0.137 0.000 0.810 82 A HN 1.007 nan 8.150 nan 0.000 0.448 83 Y N 0.564 120.874 120.300 0.017 0.000 2.483 83 Y HA -0.181 4.369 4.550 0.000 0.000 0.291 83 Y C 2.825 178.718 175.900 -0.012 0.000 1.143 83 Y CA 0.434 58.541 58.100 0.012 0.000 1.289 83 Y CB -0.185 38.270 38.460 -0.009 0.000 0.983 83 Y HN 0.315 nan 8.280 nan 0.000 0.556 84 S N -0.664 115.021 115.700 -0.025 0.000 2.374 84 S HA -0.228 4.242 4.470 0.000 0.000 0.227 84 S C 1.279 175.797 174.600 -0.135 0.000 1.037 84 S CA 1.549 59.648 58.200 -0.168 0.000 1.024 84 S CB -0.363 62.572 63.200 -0.443 0.000 0.861 84 S HN 0.591 nan 8.310 nan 0.000 0.456 85 H N 0.181 119.386 119.070 0.225 0.000 2.553 85 H HA 0.194 4.750 4.556 0.000 0.000 0.265 85 H C 1.975 177.526 175.328 0.371 0.000 0.964 85 H CA 1.479 57.667 56.048 0.233 0.000 1.156 85 H CB -0.115 29.782 29.762 0.226 0.000 1.411 85 H HN 0.632 nan 8.280 nan 0.000 0.558 86 T N -3.625 111.206 114.554 0.461 0.000 2.986 86 T HA 0.112 4.463 4.350 0.000 0.000 0.264 86 T C 0.839 175.685 174.700 0.243 0.000 0.964 86 T CA -0.242 62.104 62.100 0.411 0.000 0.895 86 T CB 0.107 69.149 68.868 0.289 0.000 1.163 86 T HN 0.039 nan 8.240 nan 0.000 0.517 87 S N 1.467 117.287 115.700 0.199 0.000 2.466 87 S HA 0.451 4.921 4.470 0.000 0.000 0.313 87 S C 1.125 175.592 174.600 -0.222 0.000 1.078 87 S CA -0.598 57.577 58.200 -0.042 0.000 1.115 87 S CB 0.474 63.640 63.200 -0.056 0.000 1.006 87 S HN 0.221 nan 8.310 nan 0.000 0.487 88 V N 5.298 124.950 119.914 -0.438 0.000 2.626 88 V HA -0.095 4.025 4.120 0.000 0.000 0.252 88 V C 2.609 178.575 176.094 -0.214 0.000 1.067 88 V CA 1.990 64.013 62.300 -0.463 0.000 1.081 88 V CB -1.040 30.512 31.823 -0.450 0.000 0.686 88 V HN 0.902 nan 8.190 nan 0.000 0.468 89 A N -0.033 122.679 122.820 -0.180 0.000 1.930 89 A HA -0.131 4.189 4.320 0.000 0.000 0.217 89 A C 2.156 179.674 177.584 -0.110 0.000 1.175 89 A CA 1.614 53.570 52.037 -0.135 0.000 0.627 89 A CB -0.413 18.493 19.000 -0.157 0.000 0.815 89 A HN 0.505 nan 8.150 nan 0.000 0.443 90 I N -0.795 119.709 120.570 -0.109 0.000 2.353 90 I HA -0.168 4.003 4.170 0.000 0.000 0.248 90 I C 2.362 178.464 176.117 -0.024 0.000 1.119 90 I CA 0.773 62.032 61.300 -0.069 0.000 1.417 90 I CB -0.154 37.817 38.000 -0.049 0.000 1.078 90 I HN 0.421 nan 8.210 nan 0.000 0.421 91 L N 0.887 122.100 121.223 -0.017 0.000 1.989 91 L HA -0.263 4.077 4.340 0.000 0.000 0.211 91 L C 1.892 178.769 176.870 0.012 0.000 1.071 91 L CA 2.118 56.969 54.840 0.018 0.000 0.749 91 L CB -0.812 41.269 42.059 0.036 0.000 0.890 91 L HN 0.159 nan 8.230 nan 0.000 0.431 92 D N -0.255 120.140 120.400 -0.010 0.000 2.178 92 D HA -0.082 4.558 4.640 0.000 0.000 0.202 92 D C 2.185 178.509 176.300 0.039 0.000 0.974 92 D CA 1.344 55.349 54.000 0.008 0.000 0.841 92 D CB -0.107 40.689 40.800 -0.006 0.000 0.953 92 D HN 0.538 nan 8.370 nan 0.000 0.478 93 A N 0.562 123.406 122.820 0.039 0.000 1.898 93 A HA -0.100 4.220 4.320 0.000 0.000 0.216 93 A C 2.326 179.961 177.584 0.085 0.000 1.181 93 A CA 0.804 52.899 52.037 0.097 0.000 0.620 93 A CB -0.742 18.261 19.000 0.006 0.000 0.819 93 A HN 0.215 nan 8.150 nan 0.000 0.442 94 L N -0.438 120.812 121.223 0.046 0.000 2.191 94 L HA -0.187 4.154 4.340 0.000 0.000 0.212 94 L C 2.068 178.965 176.870 0.045 0.000 1.103 94 L CA 1.344 56.211 54.840 0.044 0.000 0.769 94 L CB -0.609 41.469 42.059 0.032 0.000 0.908 94 L HN 0.491 nan 8.230 nan 0.000 0.438 95 N N -0.910 117.815 118.700 0.042 0.000 2.459 95 N HA -0.138 4.602 4.740 0.000 0.000 0.181 95 N C 1.657 177.186 175.510 0.032 0.000 1.046 95 N CA 1.286 54.357 53.050 0.035 0.000 0.904 95 N CB 0.111 38.617 38.487 0.031 0.000 0.964 95 N HN 0.423 nan 8.380 nan 0.000 0.444 96 T N -2.658 111.921 114.554 0.041 0.000 3.088 96 T HA 0.044 4.394 4.350 0.000 0.000 0.259 96 T C 1.056 175.774 174.700 0.029 0.000 1.122 96 T CA 0.127 62.243 62.100 0.027 0.000 1.095 96 T CB -0.432 68.445 68.868 0.015 0.000 0.930 96 T HN 0.087 nan 8.240 nan 0.000 0.508 97 C N 3.865 123.191 119.300 0.043 0.000 3.247 97 C HA 0.247 4.707 4.460 0.000 0.000 0.573 97 C C 0.347 175.356 174.990 0.031 0.000 1.106 97 C CA -1.563 57.480 59.018 0.041 0.000 1.209 97 C CB -2.281 25.488 27.740 0.048 0.000 1.460 97 C HN 0.490 nan 8.230 nan 0.000 0.634 98 D N 1.119 121.534 120.400 0.024 0.000 2.472 98 D HA 0.251 4.891 4.640 0.000 0.000 0.248 98 D C 1.285 177.597 176.300 0.020 0.000 1.174 98 D CA 1.672 55.684 54.000 0.019 0.000 0.883 98 D CB 0.753 41.561 40.800 0.014 0.000 1.149 98 D HN 0.752 nan 8.370 nan 0.000 0.488 99 G N 1.895 110.707 108.800 0.019 0.000 2.225 99 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 99 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 99 G C 0.285 175.197 174.900 0.021 0.000 0.988 99 G CA -0.058 45.053 45.100 0.018 0.000 0.625 99 G HN 0.478 nan 8.290 nan 0.000 0.527 100 L N 2.927 124.166 121.223 0.026 0.000 2.331 100 L HA 0.610 4.950 4.340 0.000 0.000 0.278 100 L C -1.826 175.059 176.870 0.025 0.000 1.106 100 L CA -1.931 52.926 54.840 0.030 0.000 0.824 100 L CB 0.618 42.700 42.059 0.039 0.000 1.142 100 L HN -0.046 nan 8.230 nan 0.000 0.443 101 P HA 0.220 nan 4.420 nan 0.000 0.276 101 P C -1.358 175.952 177.300 0.017 0.000 1.235 101 P CA -0.141 62.969 63.100 0.017 0.000 0.772 101 P CB 1.011 32.719 31.700 0.013 0.000 0.871 102 V N 4.516 124.437 119.914 0.012 0.000 2.531 102 V HA 0.371 4.491 4.120 0.000 0.000 0.301 102 V C -0.184 175.910 176.094 -0.000 0.000 1.034 102 V CA -0.656 61.648 62.300 0.007 0.000 0.865 102 V CB 2.426 34.255 31.823 0.010 0.000 0.995 102 V HN 0.206 nan 8.190 nan 0.000 0.424 103 V N 3.687 123.595 119.914 -0.011 0.000 2.487 103 V HA 0.448 4.568 4.120 0.000 0.000 0.298 103 V C -0.106 175.952 176.094 -0.059 0.000 1.028 103 V CA -0.657 61.630 62.300 -0.021 0.000 0.860 103 V CB 1.891 33.708 31.823 -0.010 0.000 0.991 103 V HN 0.962 nan 8.190 nan 0.000 0.427 104 E N 3.528 123.687 120.200 -0.068 0.000 2.227 104 E HA 0.589 4.939 4.350 0.000 0.000 0.282 104 E C -1.460 175.007 176.600 -0.222 0.000 1.015 104 E CA -0.337 55.979 56.400 -0.139 0.000 0.823 104 E CB 1.692 31.350 29.700 -0.070 0.000 1.081 104 E HN 0.485 nan 8.360 nan 0.000 0.396 105 V N 5.230 124.904 119.914 -0.401 0.000 2.680 105 V HA 0.344 4.465 4.120 0.000 0.000 0.309 105 V C -0.650 175.047 176.094 -0.662 0.000 1.052 105 V CA -0.783 61.247 62.300 -0.450 0.000 0.908 105 V CB 1.844 33.300 31.823 -0.612 0.000 1.001 105 V HN 0.713 nan 8.190 nan 0.000 0.431 106 H N 4.087 123.101 119.070 -0.093 0.000 2.600 106 H HA 0.493 5.049 4.556 0.000 0.000 0.357 106 H C 0.639 175.969 175.328 0.003 0.000 1.106 106 H CA -0.519 55.514 56.048 -0.025 0.000 1.193 106 H CB 2.572 32.332 29.762 -0.003 0.000 1.594 106 H HN 0.479 nan 8.280 nan 0.000 0.526 107 I N 1.098 121.773 120.570 0.176 0.000 2.202 107 I HA -0.179 3.991 4.170 0.000 0.000 0.242 107 I C 1.328 177.499 176.117 0.090 0.000 1.091 107 I CA 0.942 62.343 61.300 0.168 0.000 1.368 107 I CB 0.077 38.253 38.000 0.292 0.000 1.058 107 I HN 0.421 nan 8.210 nan 0.000 0.410 108 S N 0.841 116.566 115.700 0.041 0.000 2.669 108 S HA 0.158 4.629 4.470 0.000 0.000 0.270 108 S C 0.097 174.682 174.600 -0.025 0.000 1.225 108 S CA -0.730 57.421 58.200 -0.081 0.000 0.991 108 S CB 1.142 64.186 63.200 -0.260 0.000 0.987 108 S HN 0.218 nan 8.310 nan 0.000 0.552 109 N N 1.184 119.853 118.700 -0.052 0.000 2.521 109 N HA 0.157 4.897 4.740 0.000 0.000 0.236 109 N C 1.038 176.479 175.510 -0.114 0.000 1.067 109 N CA -0.908 52.124 53.050 -0.029 0.000 0.939 109 N CB -0.267 38.223 38.487 0.004 0.000 1.201 109 N HN 0.771 nan 8.380 nan 0.000 0.511 110 I N 0.128 120.560 120.570 -0.231 0.000 2.700 110 I HA -0.161 4.009 4.170 0.000 0.000 0.261 110 I C 0.855 176.733 176.117 -0.399 0.000 1.219 110 I CA 1.051 62.144 61.300 -0.345 0.000 1.463 110 I CB -0.294 37.417 38.000 -0.481 0.000 1.092 110 I HN 0.361 nan 8.210 nan 0.000 0.452 111 H N 1.403 120.353 119.070 -0.201 0.000 2.555 111 H HA 0.100 4.656 4.556 0.000 0.000 0.269 111 H C 1.183 176.298 175.328 -0.353 0.000 0.988 111 H CA 0.721 56.517 56.048 -0.419 0.000 1.178 111 H CB 0.109 29.682 29.762 -0.315 0.000 1.373 111 H HN 0.654 nan 8.280 nan 0.000 0.588 112 Q N 0.248 119.994 119.800 -0.090 0.000 2.282 112 Q HA 0.167 4.507 4.340 0.000 0.000 0.206 112 Q C 0.610 176.599 176.000 -0.017 0.000 0.878 112 Q CA -0.075 55.703 55.803 -0.041 0.000 0.944 112 Q CB 1.132 29.846 28.738 -0.040 0.000 1.100 112 Q HN 0.321 nan 8.270 nan 0.000 0.509 113 R N 0.401 120.894 120.500 -0.012 0.000 2.917 113 R HA 0.297 4.638 4.340 0.000 0.000 0.220 113 R C -0.339 175.889 176.300 -0.119 0.000 1.485 113 R CA -0.885 55.166 56.100 -0.082 0.000 1.037 113 R CB 0.475 30.679 30.300 -0.160 0.000 1.929 113 R HN 0.000 nan 8.270 nan 0.000 0.526 114 E N 1.603 121.586 120.200 -0.361 0.000 2.437 114 E HA -0.050 4.300 4.350 0.000 0.000 0.263 114 E C -1.880 174.182 176.600 -0.896 0.000 1.030 114 E CA -0.670 55.377 56.400 -0.587 0.000 0.934 114 E CB 0.130 29.298 29.700 -0.887 0.000 0.943 114 E HN 0.254 nan 8.360 nan 0.000 0.444 115 P HA -0.197 nan 4.420 nan 0.000 0.216 115 P C 0.769 177.636 177.300 -0.721 0.000 1.150 115 P CA 1.159 63.619 63.100 -1.066 0.000 0.843 115 P CB -0.032 31.395 31.700 -0.455 0.000 0.787 116 F N -0.814 118.926 119.950 -0.350 0.000 2.451 116 F HA 0.027 4.554 4.527 0.000 0.000 0.299 116 F C 1.686 177.260 175.800 -0.376 0.000 1.101 116 F CA 0.640 58.489 58.000 -0.251 0.000 1.436 116 F CB -1.314 37.589 39.000 -0.162 0.000 1.074 116 F HN -0.228 nan 8.300 nan 0.000 0.553 117 R N -0.166 119.801 120.500 -0.888 0.000 2.299 117 R HA 0.048 4.388 4.340 0.000 0.000 0.197 117 R C 1.498 177.593 176.300 -0.341 0.000 0.971 117 R CA 0.659 56.210 56.100 -0.915 0.000 1.030 117 R CB -0.732 29.130 30.300 -0.730 0.000 0.932 117 R HN 0.554 nan 8.270 nan 0.000 0.477 118 H N -1.040 117.846 119.070 -0.307 0.000 2.491 118 H HA -0.048 4.508 4.556 0.000 0.000 0.290 118 H C 0.660 175.974 175.328 -0.023 0.000 1.050 118 H CA 0.317 56.268 56.048 -0.161 0.000 1.309 118 H CB 0.171 29.904 29.762 -0.049 0.000 1.392 118 H HN 0.147 nan 8.280 nan 0.000 0.554 119 H N 0.564 119.670 119.070 0.058 0.000 2.458 119 H HA 0.315 4.871 4.556 0.000 0.000 0.330 119 H C -0.960 174.428 175.328 0.101 0.000 1.111 119 H CA -0.294 55.778 56.048 0.040 0.000 1.245 119 H CB 1.912 31.649 29.762 -0.042 0.000 1.456 119 H HN 0.038 nan 8.280 nan 0.000 0.488 120 S N 4.159 119.429 115.700 -0.716 0.000 2.594 120 S HA 0.206 4.676 4.470 0.000 0.000 0.296 120 S C 0.073 174.277 174.600 -0.660 0.000 1.124 120 S CA -0.634 57.261 58.200 -0.509 0.000 1.011 120 S CB 0.709 63.811 63.200 -0.163 0.000 1.016 120 S HN 0.645 nan 8.310 nan 0.000 0.485 121 Y N 3.077 123.227 120.300 -0.250 0.000 2.242 121 Y HA -0.077 4.473 4.550 0.000 0.000 0.291 121 Y C 2.346 178.226 175.900 -0.033 0.000 1.137 121 Y CA 1.297 59.367 58.100 -0.050 0.000 1.181 121 Y CB -0.007 38.494 38.460 0.068 0.000 0.989 121 Y HN 0.593 nan 8.280 nan 0.000 0.527 122 V N -1.194 118.787 119.914 0.112 0.000 2.490 122 V HA -0.271 3.849 4.120 0.000 0.000 0.250 122 V C 2.076 178.199 176.094 0.048 0.000 1.061 122 V CA 1.958 64.304 62.300 0.076 0.000 1.064 122 V CB -0.659 31.197 31.823 0.054 0.000 0.670 122 V HN 0.326 nan 8.190 nan 0.000 0.461 123 S N -0.522 115.190 115.700 0.019 0.000 2.442 123 S HA -0.243 4.227 4.470 0.000 0.000 0.236 123 S C 1.929 176.549 174.600 0.033 0.000 1.007 123 S CA 1.191 59.405 58.200 0.023 0.000 0.965 123 S CB -0.264 62.938 63.200 0.003 0.000 0.773 123 S HN 0.693 nan 8.310 nan 0.000 0.504 124 Q N 0.142 119.971 119.800 0.048 0.000 2.224 124 Q HA -0.031 4.309 4.340 0.000 0.000 0.203 124 Q C 2.277 178.312 176.000 0.058 0.000 0.970 124 Q CA 1.005 56.848 55.803 0.066 0.000 0.865 124 Q CB -0.021 28.782 28.738 0.107 0.000 0.922 124 Q HN 0.260 nan 8.270 nan 0.000 0.445 125 R N 0.586 121.119 120.500 0.055 0.000 2.195 125 R HA 0.209 4.549 4.340 0.000 0.000 0.197 125 R C -0.008 176.311 176.300 0.032 0.000 0.990 125 R CA 0.629 56.755 56.100 0.043 0.000 1.048 125 R CB -0.063 30.264 30.300 0.045 0.000 0.997 125 R HN 0.074 nan 8.270 nan 0.000 0.502 126 A N 1.345 124.183 122.820 0.029 0.000 2.531 126 A HA 0.051 4.371 4.320 0.000 0.000 0.236 126 A C 0.202 177.796 177.584 0.018 0.000 1.062 126 A CA 0.245 52.294 52.037 0.019 0.000 0.760 126 A CB 0.141 19.150 19.000 0.015 0.000 0.995 126 A HN 0.481 nan 8.150 nan 0.000 0.501 127 D N 1.689 122.096 120.400 0.013 0.000 2.117 127 D HA 0.020 4.660 4.640 0.000 0.000 0.198 127 D C 0.997 177.302 176.300 0.009 0.000 0.982 127 D CA 1.945 55.951 54.000 0.010 0.000 0.828 127 D CB 0.082 40.887 40.800 0.008 0.000 0.967 127 D HN 0.679 nan 8.370 nan 0.000 0.464 128 G N -0.423 108.382 108.800 0.008 0.000 2.612 128 G HA2 0.515 4.475 3.960 0.000 0.000 0.298 128 G HA3 0.515 4.475 3.960 0.000 0.000 0.298 128 G C -1.367 173.541 174.900 0.013 0.000 1.336 128 G CA -0.382 44.723 45.100 0.009 0.000 0.953 128 G HN -0.041 nan 8.290 nan 0.000 0.482 129 V N 0.625 120.555 119.914 0.027 0.000 2.577 129 V HA 0.569 4.689 4.120 0.000 0.000 0.303 129 V C -0.566 175.566 176.094 0.065 0.000 1.042 129 V CA -0.712 61.617 62.300 0.049 0.000 0.872 129 V CB 1.714 33.585 31.823 0.080 0.000 0.998 129 V HN 0.602 nan 8.190 nan 0.000 0.423 130 V N 3.611 123.565 119.914 0.065 0.000 2.444 130 V HA 0.908 5.028 4.120 0.000 0.000 0.294 130 V C 0.099 176.265 176.094 0.120 0.000 1.022 130 V CA -0.331 62.026 62.300 0.096 0.000 0.850 130 V CB 1.701 33.590 31.823 0.109 0.000 0.992 130 V HN 1.053 nan 8.190 nan 0.000 0.426 131 A N 3.123 126.032 122.820 0.149 0.000 2.422 131 A HA 0.786 5.106 4.320 0.000 0.000 0.302 131 A C 0.723 178.382 177.584 0.124 0.000 1.041 131 A CA 0.022 52.158 52.037 0.166 0.000 0.708 131 A CB 1.589 20.703 19.000 0.189 0.000 1.257 131 A HN 2.036 nan 8.150 nan 0.000 0.414 132 G N -0.008 108.851 108.800 0.099 0.000 2.148 132 G HA2 -0.253 3.708 3.960 0.000 0.000 0.254 132 G HA3 -0.253 3.708 3.960 0.000 0.000 0.254 132 G C 0.627 175.570 174.900 0.072 0.000 0.981 132 G CA 0.451 45.591 45.100 0.066 0.000 0.670 132 G HN 1.288 nan 8.290 nan 0.000 0.528 133 C N 1.302 120.656 119.300 0.091 0.000 2.525 133 C HA 0.614 5.074 4.460 0.000 0.000 0.313 133 C C 2.032 177.042 174.990 0.034 0.000 1.311 133 C CA 0.207 59.278 59.018 0.089 0.000 1.725 133 C CB -1.496 26.344 27.740 0.167 0.000 1.926 133 C HN 1.908 nan 8.230 nan 0.000 0.595 134 G N 1.431 110.262 108.800 0.051 0.000 2.601 134 G HA2 -0.258 3.702 3.960 0.000 0.000 0.261 134 G HA3 -0.258 3.702 3.960 0.000 0.000 0.261 134 G C 0.790 175.749 174.900 0.097 0.000 1.289 134 G CA 0.511 45.650 45.100 0.064 0.000 0.920 134 G HN 1.016 nan 8.290 nan 0.000 0.571 135 V N -1.924 118.058 119.914 0.113 0.000 2.913 135 V HA -0.040 4.080 4.120 0.000 0.000 0.260 135 V C 2.457 178.612 176.094 0.101 0.000 1.098 135 V CA 2.897 65.308 62.300 0.186 0.000 1.121 135 V CB -0.556 31.319 31.823 0.086 0.000 0.714 135 V HN 0.869 nan 8.190 nan 0.000 0.487 136 Q N 1.314 121.078 119.800 -0.060 0.000 2.226 136 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 136 Q C 2.152 177.840 176.000 -0.521 0.000 0.975 136 Q CA 1.776 57.408 55.803 -0.284 0.000 0.866 136 Q CB -0.589 27.950 28.738 -0.333 0.000 0.915 136 Q HN 0.735 nan 8.270 nan 0.000 0.440 137 G N -0.460 108.177 108.800 -0.271 0.000 2.450 137 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 137 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 137 G C 0.758 175.598 174.900 -0.100 0.000 1.130 137 G CA 0.748 45.739 45.100 -0.180 0.000 0.760 137 G HN 0.419 nan 8.290 nan 0.000 0.557 138 Y N 0.403 120.661 120.300 -0.070 0.000 2.207 138 Y HA -0.117 4.433 4.550 0.000 0.000 0.287 138 Y C 2.991 178.891 175.900 -0.000 0.000 1.156 138 Y CA 0.995 59.093 58.100 -0.004 0.000 1.182 138 Y CB -0.322 38.160 38.460 0.037 0.000 0.979 138 Y HN 0.072 nan 8.280 nan 0.000 0.521 139 V N -0.649 119.306 119.914 0.069 0.000 2.358 139 V HA -0.294 3.826 4.120 0.000 0.000 0.246 139 V C 2.053 178.243 176.094 0.161 0.000 1.047 139 V CA 1.682 64.018 62.300 0.061 0.000 1.035 139 V CB -0.860 30.942 31.823 -0.036 0.000 0.658 139 V HN 0.388 nan 8.190 nan 0.000 0.452 140 F N 1.022 121.016 119.950 0.075 0.000 2.126 140 F HA -0.167 4.360 4.527 0.000 0.000 0.299 140 F C 2.515 178.328 175.800 0.023 0.000 1.096 140 F CA 0.987 59.012 58.000 0.041 0.000 1.255 140 F CB -0.799 38.216 39.000 0.025 0.000 0.997 140 F HN 0.303 nan 8.300 nan 0.000 0.479 141 G N 0.095 109.012 108.800 0.195 0.000 2.446 141 G HA2 -0.228 3.733 3.960 0.000 0.000 0.217 141 G HA3 -0.228 3.733 3.960 0.000 0.000 0.217 141 G C 1.679 176.632 174.900 0.088 0.000 1.168 141 G CA 1.082 46.239 45.100 0.096 0.000 0.771 141 G HN 0.214 nan 8.290 nan 0.000 0.551 142 V N 0.550 120.533 119.914 0.115 0.000 2.343 142 V HA -0.161 3.959 4.120 0.000 0.000 0.247 142 V C 2.695 178.813 176.094 0.040 0.000 1.051 142 V CA 2.346 64.703 62.300 0.095 0.000 1.036 142 V CB -0.397 31.504 31.823 0.130 0.000 0.654 142 V HN 0.401 nan 8.190 nan 0.000 0.451 143 E N -0.178 120.065 120.200 0.072 0.000 2.110 143 E HA -0.241 4.109 4.350 0.000 0.000 0.193 143 E C 2.303 178.871 176.600 -0.052 0.000 0.988 143 E CA 1.262 57.659 56.400 -0.005 0.000 0.804 143 E CB -0.170 29.605 29.700 0.125 0.000 0.745 143 E HN 0.432 nan 8.360 nan 0.000 0.458 144 R N 0.160 120.663 120.500 0.006 0.000 2.115 144 R HA -0.026 4.315 4.340 0.000 0.000 0.226 144 R C 1.858 178.140 176.300 -0.029 0.000 1.100 144 R CA 0.954 57.046 56.100 -0.014 0.000 0.980 144 R CB -0.255 30.049 30.300 0.006 0.000 0.875 144 R HN 0.149 nan 8.270 nan 0.000 0.445 145 I N 0.926 121.485 120.570 -0.018 0.000 2.226 145 I HA -0.167 4.003 4.170 0.000 0.000 0.245 145 I C 2.219 178.307 176.117 -0.049 0.000 1.100 145 I CA 1.550 62.840 61.300 -0.017 0.000 1.374 145 I CB -1.439 36.565 38.000 0.008 0.000 1.057 145 I HN 0.319 nan 8.210 nan 0.000 0.413 146 A N 0.892 123.645 122.820 -0.112 0.000 1.940 146 A HA -0.149 4.171 4.320 0.000 0.000 0.219 146 A C 2.527 180.026 177.584 -0.140 0.000 1.176 146 A CA 2.083 54.009 52.037 -0.184 0.000 0.631 146 A CB -0.674 18.021 19.000 -0.509 0.000 0.814 146 A HN 0.432 nan 8.150 nan 0.000 0.446 147 A N -0.863 121.881 122.820 -0.126 0.000 1.970 147 A HA 0.173 4.493 4.320 0.000 0.000 0.216 147 A C 2.103 179.664 177.584 -0.038 0.000 1.170 147 A CA 1.184 53.177 52.037 -0.073 0.000 0.645 147 A CB -0.362 18.603 19.000 -0.058 0.000 0.816 147 A HN 0.454 nan 8.150 nan 0.000 0.447 148 L N -1.252 119.951 121.223 -0.032 0.000 2.162 148 L HA -0.009 4.331 4.340 0.000 0.000 0.205 148 L C 2.976 179.840 176.870 -0.009 0.000 1.086 148 L CA 0.810 55.641 54.840 -0.015 0.000 0.778 148 L CB -0.373 41.681 42.059 -0.009 0.000 0.928 148 L HN 0.405 nan 8.230 nan 0.000 0.446 149 A N 0.388 123.201 122.820 -0.011 0.000 1.929 149 A HA 0.071 4.392 4.320 0.000 0.000 0.216 149 A C 1.646 179.229 177.584 -0.001 0.000 1.176 149 A CA 0.911 52.948 52.037 -0.001 0.000 0.628 149 A CB -1.087 17.914 19.000 0.002 0.000 0.816 149 A HN 0.354 nan 8.150 nan 0.000 0.444 150 G N 0.000 108.795 108.800 -0.008 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