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_I 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 0.014 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 0.807 121.317 120.500 0.016 0.000 2.573 2 R HA 0.800 5.139 4.340 -0.000 0.000 0.272 2 R C 0.647 176.955 176.300 0.013 0.000 1.009 2 R CA -0.503 55.603 56.100 0.011 0.000 1.059 2 R CB 1.366 31.672 30.300 0.009 0.000 1.112 2 R HN 0.542 nan 8.270 nan 0.000 0.517 3 S N 0.760 116.466 115.700 0.010 0.000 2.745 3 S HA 0.215 4.684 4.470 -0.000 0.000 0.292 3 S C 0.886 175.495 174.600 0.015 0.000 1.133 3 S CA -0.758 57.450 58.200 0.013 0.000 0.998 3 S CB 0.929 64.137 63.200 0.013 0.000 1.087 3 S HN 0.472 nan 8.310 nan 0.000 0.551 4 L N 0.794 122.029 121.223 0.021 0.000 2.261 4 L HA 0.034 4.374 4.340 -0.000 0.000 0.216 4 L C 2.576 179.461 176.870 0.025 0.000 1.114 4 L CA 1.952 56.810 54.840 0.029 0.000 0.777 4 L CB -1.026 41.058 42.059 0.042 0.000 0.910 4 L HN 0.960 nan 8.230 nan 0.000 0.440 5 A N -1.504 121.327 122.820 0.019 0.000 2.081 5 A HA -0.004 4.316 4.320 -0.000 0.000 0.214 5 A C 1.902 179.487 177.584 0.001 0.000 1.158 5 A CA 0.740 52.785 52.037 0.013 0.000 0.724 5 A CB -0.205 18.803 19.000 0.015 0.000 0.826 5 A HN 0.403 nan 8.150 nan 0.000 0.463 6 N N -0.207 118.491 118.700 -0.004 0.000 2.325 6 N HA 0.343 5.083 4.740 -0.000 0.000 0.182 6 N C -0.010 175.480 175.510 -0.033 0.000 1.088 6 N CA 1.032 54.073 53.050 -0.015 0.000 0.879 6 N CB 0.631 39.112 38.487 -0.010 0.000 0.983 6 N HN 0.459 nan 8.380 nan 0.000 0.471 7 A N 0.411 123.210 122.820 -0.035 0.000 2.582 7 A HA 0.524 4.844 4.320 -0.000 0.000 0.297 7 A C -2.874 174.680 177.584 -0.051 0.000 1.059 7 A CA -0.973 51.018 52.037 -0.076 0.000 0.705 7 A CB 1.399 20.355 19.000 -0.074 0.000 1.279 7 A HN -0.194 nan 8.150 nan 0.000 0.404 8 P HA 0.460 nan 4.420 nan 0.000 0.274 8 P C -0.521 176.846 177.300 0.111 0.000 1.256 8 P CA -0.143 62.965 63.100 0.012 0.000 0.795 8 P CB 0.473 32.182 31.700 0.016 0.000 1.038 9 I N 0.987 121.635 120.570 0.130 0.000 2.371 9 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 9 I C 0.992 177.212 176.117 0.172 0.000 1.028 9 I CA -0.629 60.755 61.300 0.141 0.000 1.345 9 I CB 0.602 38.663 38.000 0.103 0.000 1.407 9 I HN 0.273 nan 8.210 nan 0.000 0.501 10 M N 8.158 127.832 119.600 0.122 0.000 2.162 10 M HA 0.378 4.858 4.480 -0.000 0.000 0.356 10 M C -0.983 175.300 176.300 -0.030 0.000 1.303 10 M CA 0.255 55.531 55.300 -0.039 0.000 1.116 10 M CB 0.353 32.759 32.600 -0.324 0.000 1.632 10 M HN 0.335 nan 8.290 nan 0.000 0.469 11 I N 7.697 128.239 120.570 -0.048 0.000 2.354 11 I HA 0.312 4.481 4.170 -0.000 0.000 0.286 11 I C -0.947 175.036 176.117 -0.224 0.000 1.007 11 I CA -0.360 60.894 61.300 -0.077 0.000 1.167 11 I CB 0.452 38.441 38.000 -0.018 0.000 1.320 11 I HN 0.753 nan 8.210 nan 0.000 0.458 12 L N 6.660 127.808 121.223 -0.125 0.000 2.317 12 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 12 L C 0.012 176.842 176.870 -0.065 0.000 1.024 12 L CA -0.481 54.309 54.840 -0.082 0.000 0.810 12 L CB 1.455 43.528 42.059 0.023 0.000 1.240 12 L HN 0.521 nan 8.230 nan 0.000 0.427 13 N N 1.708 120.374 118.700 -0.057 0.000 2.314 13 N HA 0.412 5.152 4.740 -0.000 0.000 0.294 13 N C -0.134 175.403 175.510 0.046 0.000 1.029 13 N CA -0.284 52.757 53.050 -0.016 0.000 0.845 13 N CB 2.713 41.153 38.487 -0.079 0.000 1.321 13 N HN 0.753 nan 8.380 nan 0.000 0.481 14 G N 1.342 110.164 108.800 0.038 0.000 2.509 14 G HA2 0.389 4.349 3.960 -0.000 0.000 0.269 14 G HA3 0.389 4.349 3.960 -0.000 0.000 0.269 14 G C -2.527 172.353 174.900 -0.034 0.000 1.416 14 G CA -0.893 44.229 45.100 0.036 0.000 1.052 14 G HN 0.272 nan 8.290 nan 0.000 0.542 15 P HA 0.046 nan 4.420 nan 0.000 0.269 15 P C -0.167 177.047 177.300 -0.144 0.000 1.209 15 P CA 0.120 63.112 63.100 -0.179 0.000 0.776 15 P CB 0.648 32.117 31.700 -0.384 0.000 0.876 16 N N -0.266 118.366 118.700 -0.112 0.000 2.929 16 N HA -0.180 4.560 4.740 -0.000 0.000 0.234 16 N C 1.001 176.443 175.510 -0.114 0.000 0.908 16 N CA 0.956 53.940 53.050 -0.109 0.000 0.993 16 N CB -1.687 36.723 38.487 -0.128 0.000 1.075 16 N HN 0.433 nan 8.380 nan 0.000 0.603 17 L N 1.678 122.851 121.223 -0.083 0.000 2.376 17 L HA -0.045 4.295 4.340 -0.000 0.000 0.219 17 L C 2.124 178.979 176.870 -0.026 0.000 1.133 17 L CA 1.009 55.810 54.840 -0.065 0.000 0.816 17 L CB -0.394 41.661 42.059 -0.008 0.000 0.933 17 L HN 0.326 nan 8.230 nan 0.000 0.449 18 N N 1.157 119.851 118.700 -0.009 0.000 2.348 18 N HA -0.209 4.531 4.740 -0.000 0.000 0.185 18 N C 1.360 176.864 175.510 -0.010 0.000 1.019 18 N CA 1.293 54.349 53.050 0.011 0.000 0.880 18 N CB -0.332 38.169 38.487 0.023 0.000 0.965 18 N HN 0.421 nan 8.380 nan 0.000 0.437 19 L N 0.203 121.402 121.223 -0.041 0.000 2.653 19 L HA 0.268 4.608 4.340 -0.000 0.000 0.231 19 L C 0.373 177.210 176.870 -0.056 0.000 1.153 19 L CA -0.698 54.116 54.840 -0.045 0.000 0.933 19 L CB -0.180 41.846 42.059 -0.055 0.000 1.175 19 L HN 0.030 nan 8.230 nan 0.000 0.473 20 L N 1.527 122.713 121.223 -0.060 0.000 2.615 20 L HA 0.116 4.456 4.340 -0.000 0.000 0.284 20 L C 1.281 178.146 176.870 -0.008 0.000 1.237 20 L CA 1.518 56.330 54.840 -0.046 0.000 0.905 20 L CB 0.258 42.309 42.059 -0.014 0.000 1.149 20 L HN 0.385 nan 8.230 nan 0.000 0.499 21 G N 3.060 111.871 108.800 0.017 0.000 2.141 21 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.242 21 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.242 21 G C 0.624 175.536 174.900 0.020 0.000 0.982 21 G CA 0.579 45.695 45.100 0.027 0.000 0.662 21 G HN 0.668 nan 8.290 nan 0.000 0.527 22 Q N -0.938 118.870 119.800 0.013 0.000 2.140 22 Q HA 0.216 4.556 4.340 -0.000 0.000 0.227 22 Q C 0.843 176.854 176.000 0.018 0.000 0.798 22 Q CA 0.142 55.951 55.803 0.011 0.000 0.987 22 Q CB 1.033 29.771 28.738 0.000 0.000 1.161 22 Q HN 0.674 nan 8.270 nan 0.000 0.480 23 R N -0.570 119.949 120.500 0.031 0.000 2.663 23 R HA 0.191 4.531 4.340 -0.000 0.000 0.267 23 R C -1.310 175.053 176.300 0.106 0.000 1.038 23 R CA -0.512 55.617 56.100 0.048 0.000 0.886 23 R CB 0.509 30.824 30.300 0.025 0.000 1.249 23 R HN 0.048 nan 8.270 nan 0.000 0.463 24 Q N 0.417 120.286 119.800 0.114 0.000 2.423 24 Q HA -0.146 4.193 4.340 -0.000 0.000 0.332 24 Q C -1.690 174.414 176.000 0.173 0.000 1.355 24 Q CA 0.637 56.534 55.803 0.157 0.000 0.947 24 Q CB -1.087 27.805 28.738 0.256 0.000 1.189 24 Q HN 0.558 nan 8.270 nan 0.000 0.418 25 P HA -0.239 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 2.169 65.325 63.100 0.094 0.000 0.848 25 P CB -0.008 31.728 31.700 0.059 0.000 0.787 26 E N -0.007 120.216 120.200 0.038 0.000 2.267 26 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 26 E C 1.947 178.529 176.600 -0.030 0.000 0.998 26 E CA 1.402 57.807 56.400 0.007 0.000 0.830 26 E CB -1.347 28.355 29.700 0.003 0.000 0.751 26 E HN 0.327 nan 8.360 nan 0.000 0.491 27 I N -2.465 118.074 120.570 -0.053 0.000 2.729 27 I HA 0.051 4.221 4.170 -0.000 0.000 0.256 27 I C 1.859 177.782 176.117 -0.323 0.000 1.115 27 I CA 0.585 61.743 61.300 -0.237 0.000 1.446 27 I CB 0.379 38.169 38.000 -0.349 0.000 1.176 27 I HN 0.282 nan 8.210 nan 0.000 0.446 28 Y N 0.821 121.144 120.300 0.037 0.000 2.442 28 Y HA 0.430 4.980 4.550 0.000 0.000 0.250 28 Y C 1.224 177.149 175.900 0.042 0.000 1.113 28 Y CA 0.312 58.440 58.100 0.047 0.000 1.273 28 Y CB 0.477 38.967 38.460 0.050 0.000 1.138 28 Y HN 0.203 nan 8.280 nan 0.000 0.522 29 G N 0.439 109.328 108.800 0.148 0.000 2.685 29 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.387 29 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.387 29 G C 0.423 175.375 174.900 0.086 0.000 1.324 29 G CA -0.147 45.009 45.100 0.093 0.000 0.878 29 G HN 0.409 nan 8.290 nan 0.000 0.527 30 S N -0.789 114.943 115.700 0.054 0.000 2.578 30 S HA 0.353 4.823 4.470 -0.000 0.000 0.231 30 S C 0.091 174.705 174.600 0.023 0.000 0.994 30 S CA 0.493 58.716 58.200 0.038 0.000 0.956 30 S CB 0.482 63.698 63.200 0.027 0.000 0.870 30 S HN 0.638 nan 8.310 nan 0.000 0.494 31 D N 3.580 123.995 120.400 0.024 0.000 2.304 31 D HA 0.316 4.956 4.640 -0.000 0.000 0.247 31 D C 0.683 176.982 176.300 -0.002 0.000 1.089 31 D CA 0.328 54.330 54.000 0.002 0.000 0.910 31 D CB 1.709 42.506 40.800 -0.005 0.000 1.199 31 D HN 0.451 nan 8.370 nan 0.000 0.426 32 T N -1.196 113.345 114.554 -0.023 0.000 2.849 32 T HA 0.167 4.516 4.350 -0.000 0.000 0.276 32 T C 1.258 175.932 174.700 -0.044 0.000 0.971 32 T CA -0.763 61.322 62.100 -0.025 0.000 0.949 32 T CB 0.841 69.692 68.868 -0.028 0.000 1.093 32 T HN 0.097 nan 8.240 nan 0.000 0.545 33 L N 1.050 122.260 121.223 -0.023 0.000 2.083 33 L HA 0.144 4.484 4.340 -0.000 0.000 0.209 33 L C 2.812 179.611 176.870 -0.117 0.000 1.083 33 L CA 2.197 57.035 54.840 -0.002 0.000 0.752 33 L CB -1.491 40.622 42.059 0.089 0.000 0.899 33 L HN 0.941 nan 8.230 nan 0.000 0.433 34 A N -1.012 121.737 122.820 -0.118 0.000 1.933 34 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 34 A C 1.977 179.430 177.584 -0.219 0.000 1.175 34 A CA 1.831 53.755 52.037 -0.189 0.000 0.628 34 A CB -0.668 18.264 19.000 -0.114 0.000 0.814 34 A HN 0.495 nan 8.150 nan 0.000 0.444 35 D N -0.194 120.114 120.400 -0.154 0.000 2.144 35 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 35 D C 2.082 178.269 176.300 -0.188 0.000 0.984 35 D CA 1.429 55.345 54.000 -0.139 0.000 0.834 35 D CB -0.346 40.402 40.800 -0.086 0.000 0.955 35 D HN 0.257 nan 8.370 nan 0.000 0.465 36 V N 1.153 120.928 119.914 -0.233 0.000 2.307 36 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 36 V C 2.506 178.349 176.094 -0.418 0.000 1.045 36 V CA 1.740 63.861 62.300 -0.298 0.000 1.024 36 V CB -0.502 31.103 31.823 -0.364 0.000 0.651 36 V HN 0.203 nan 8.190 nan 0.000 0.449 37 E N 0.494 120.227 120.200 -0.778 0.000 2.097 37 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 37 E C 2.189 178.524 176.600 -0.441 0.000 1.000 37 E CA 1.580 57.338 56.400 -1.070 0.000 0.804 37 E CB -0.259 28.626 29.700 -1.358 0.000 0.740 37 E HN 0.564 nan 8.360 nan 0.000 0.454 38 A N 0.861 123.492 122.820 -0.314 0.000 1.933 38 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 38 A C 2.198 179.706 177.584 -0.126 0.000 1.175 38 A CA 1.069 52.997 52.037 -0.181 0.000 0.628 38 A CB -0.563 18.352 19.000 -0.140 0.000 0.814 38 A HN 0.332 nan 8.150 nan 0.000 0.444 39 L N -1.012 120.135 121.223 -0.128 0.000 2.056 39 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 39 L C 2.648 179.502 176.870 -0.027 0.000 1.078 39 L CA 1.230 56.031 54.840 -0.066 0.000 0.749 39 L CB -0.542 41.480 42.059 -0.060 0.000 0.901 39 L HN 0.490 nan 8.230 nan 0.000 0.433 40 C N -1.327 117.952 119.300 -0.035 0.000 2.457 40 C HA -0.085 4.375 4.460 -0.000 0.000 0.278 40 C C 2.798 177.808 174.990 0.034 0.000 1.309 40 C CA 0.164 59.210 59.018 0.047 0.000 1.735 40 C CB -0.346 27.468 27.740 0.123 0.000 1.992 40 C HN 0.324 nan 8.230 nan 0.000 0.493 41 V N 1.259 121.161 119.914 -0.021 0.000 2.343 41 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 41 V C 2.503 178.601 176.094 0.007 0.000 1.051 41 V CA 2.246 64.540 62.300 -0.010 0.000 1.036 41 V CB -0.589 31.205 31.823 -0.048 0.000 0.654 41 V HN 0.595 nan 8.190 nan 0.000 0.451 42 K N 0.305 120.703 120.400 -0.003 0.000 2.025 42 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 42 K C 2.186 178.804 176.600 0.030 0.000 1.049 42 K CA 1.491 57.779 56.287 0.003 0.000 0.933 42 K CB -0.407 32.087 32.500 -0.009 0.000 0.714 42 K HN 0.380 nan 8.250 nan 0.000 0.438 43 A N 0.947 123.801 122.820 0.056 0.000 1.908 43 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 43 A C 2.343 180.025 177.584 0.163 0.000 1.181 43 A CA 1.970 54.072 52.037 0.110 0.000 0.627 43 A CB -0.934 18.142 19.000 0.127 0.000 0.818 43 A HN 0.498 nan 8.150 nan 0.000 0.445 44 A N -0.367 122.531 122.820 0.130 0.000 1.930 44 A HA 0.250 4.569 4.320 -0.000 0.000 0.217 44 A C 2.453 180.108 177.584 0.118 0.000 1.175 44 A CA 1.770 53.896 52.037 0.148 0.000 0.627 44 A CB -0.873 18.191 19.000 0.106 0.000 0.815 44 A HN 1.028 nan 8.150 nan 0.000 0.443 45 A N 0.007 122.864 122.820 0.061 0.000 1.933 45 A HA 0.176 4.496 4.320 -0.000 0.000 0.218 45 A C 2.414 179.996 177.584 -0.003 0.000 1.175 45 A CA 1.810 53.864 52.037 0.028 0.000 0.628 45 A CB -0.896 18.108 19.000 0.008 0.000 0.814 45 A HN 1.067 nan 8.150 nan 0.000 0.444 46 A N -1.446 121.349 122.820 -0.041 0.000 2.076 46 A HA -0.176 4.143 4.320 -0.000 0.000 0.220 46 A C 1.778 179.183 177.584 -0.298 0.000 1.160 46 A CA 1.469 53.403 52.037 -0.172 0.000 0.653 46 A CB -0.710 18.150 19.000 -0.233 0.000 0.801 46 A HN 0.689 nan 8.150 nan 0.000 0.455 47 H N -1.881 117.204 119.070 0.024 0.000 2.586 47 H HA 0.282 4.838 4.556 -0.000 0.000 0.273 47 H C 1.454 176.793 175.328 0.019 0.000 0.997 47 H CA 0.610 56.672 56.048 0.023 0.000 1.177 47 H CB 0.377 30.157 29.762 0.030 0.000 1.471 47 H HN 0.622 nan 8.280 nan 0.000 0.538 48 G N 0.752 109.601 108.800 0.083 0.000 2.131 48 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.223 48 G HA3 -0.195 3.764 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 0.105 45.238 45.100 0.055 0.000 0.671 48 G HN 0.718 nan 8.290 nan 0.000 0.521 49 G N -1.311 107.535 108.800 0.076 0.000 2.932 49 G HA2 0.994 4.954 3.960 -0.000 0.000 0.283 49 G HA3 0.994 4.954 3.960 -0.000 0.000 0.283 49 G C -0.081 174.850 174.900 0.051 0.000 1.336 49 G CA 0.597 45.734 45.100 0.061 0.000 1.056 49 G HN 1.320 nan 8.290 nan 0.000 0.522 50 T N -3.104 111.477 114.554 0.045 0.000 2.864 50 T HA 0.752 5.102 4.350 -0.000 0.000 0.289 50 T C -0.474 174.264 174.700 0.063 0.000 1.082 50 T CA -0.343 61.782 62.100 0.042 0.000 1.009 50 T CB 1.349 70.230 68.868 0.021 0.000 1.234 50 T HN 1.607 nan 8.240 nan 0.000 0.526 51 V N -1.777 118.179 119.914 0.070 0.000 3.040 51 V HA 0.859 4.979 4.120 -0.000 0.000 0.312 51 V C -1.800 174.359 176.094 0.107 0.000 1.115 51 V CA -0.861 61.502 62.300 0.106 0.000 0.998 51 V CB 2.063 33.967 31.823 0.135 0.000 1.042 51 V HN 1.036 nan 8.190 nan 0.000 0.433 52 D N 2.126 122.606 120.400 0.134 0.000 2.440 52 D HA 0.388 5.028 4.640 -0.000 0.000 0.252 52 D C -1.669 174.679 176.300 0.080 0.000 1.180 52 D CA -0.201 53.861 54.000 0.104 0.000 0.894 52 D CB 1.362 42.264 40.800 0.169 0.000 1.111 52 D HN 0.589 nan 8.370 nan 0.000 0.544 53 F N 4.282 124.193 119.950 -0.066 0.000 2.388 53 F HA 0.507 5.034 4.527 -0.000 0.000 0.358 53 F C -0.139 175.596 175.800 -0.109 0.000 1.122 53 F CA -0.423 57.538 58.000 -0.065 0.000 1.056 53 F CB 0.589 39.558 39.000 -0.052 0.000 1.155 53 F HN 0.159 nan 8.300 nan 0.000 0.461 54 R N 4.111 124.401 120.500 -0.351 0.000 2.795 54 R HA 0.459 4.799 4.340 -0.000 0.000 0.275 54 R C -1.485 174.740 176.300 -0.126 0.000 0.981 54 R CA -1.214 54.733 56.100 -0.256 0.000 0.917 54 R CB 2.370 32.317 30.300 -0.588 0.000 1.202 54 R HN 0.483 nan 8.270 nan 0.000 0.469 55 Q N 1.424 121.295 119.800 0.119 0.000 2.359 55 Q HA 0.487 4.827 4.340 -0.000 0.000 0.274 55 Q C -1.690 174.507 176.000 0.328 0.000 1.074 55 Q CA -0.264 55.644 55.803 0.174 0.000 0.810 55 Q CB 2.702 31.503 28.738 0.105 0.000 1.342 55 Q HN 0.643 nan 8.270 nan 0.000 0.427 56 S N 2.406 118.244 115.700 0.230 0.000 2.556 56 S HA 0.492 4.962 4.470 -0.000 0.000 0.271 56 S C -0.465 174.187 174.600 0.087 0.000 1.135 56 S CA -0.479 57.807 58.200 0.144 0.000 0.858 56 S CB 1.017 64.181 63.200 -0.060 0.000 1.114 56 S HN 0.684 nan 8.310 nan 0.000 0.468 57 N N 1.347 120.086 118.700 0.064 0.000 2.280 57 N HA 0.120 4.860 4.740 -0.000 0.000 0.192 57 N C -0.631 174.810 175.510 -0.115 0.000 1.109 57 N CA 0.298 53.306 53.050 -0.070 0.000 0.855 57 N CB 0.042 38.429 38.487 -0.166 0.000 0.974 57 N HN 0.579 nan 8.380 nan 0.000 0.482 58 H N 0.531 119.632 119.070 0.053 0.000 2.504 58 H HA 0.100 4.656 4.556 -0.000 0.000 0.322 58 H C 0.845 176.099 175.328 -0.123 0.000 1.055 58 H CA -0.216 55.822 56.048 -0.016 0.000 1.231 58 H CB 2.309 31.994 29.762 -0.129 0.000 1.417 58 H HN 0.193 nan 8.280 nan 0.000 0.472 59 E N 3.202 123.276 120.200 -0.210 0.000 2.058 59 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 59 E C 1.976 178.374 176.600 -0.336 0.000 0.997 59 E CA 1.335 57.392 56.400 -0.571 0.000 0.801 59 E CB -0.124 29.058 29.700 -0.864 0.000 0.746 59 E HN 0.894 nan 8.360 nan 0.000 0.450 60 G N 0.532 109.186 108.800 -0.243 0.000 2.422 60 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 60 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 60 G C 1.418 176.134 174.900 -0.307 0.000 1.140 60 G CA 0.799 45.760 45.100 -0.232 0.000 0.775 60 G HN 0.410 nan 8.290 nan 0.000 0.545 61 E N -0.083 119.900 120.200 -0.361 0.000 2.152 61 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 61 E C 2.417 178.514 176.600 -0.839 0.000 0.983 61 E CA 0.217 56.223 56.400 -0.656 0.000 0.818 61 E CB -0.158 29.111 29.700 -0.718 0.000 0.758 61 E HN 0.443 nan 8.360 nan 0.000 0.467 62 L N 0.182 121.099 121.223 -0.509 0.000 2.046 62 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 62 L C 2.480 179.210 176.870 -0.234 0.000 1.077 62 L CA 0.689 55.356 54.840 -0.288 0.000 0.747 62 L CB -0.309 41.679 42.059 -0.120 0.000 0.896 62 L HN 0.109 nan 8.230 nan 0.000 0.432 63 V N -0.240 119.493 119.914 -0.301 0.000 2.343 63 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 63 V C 2.144 177.932 176.094 -0.510 0.000 1.051 63 V CA 1.888 63.970 62.300 -0.363 0.000 1.036 63 V CB -0.499 31.114 31.823 -0.350 0.000 0.654 63 V HN 0.436 nan 8.190 nan 0.000 0.451 64 D N -0.937 119.227 120.400 -0.393 0.000 2.104 64 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 64 D C 1.953 178.264 176.300 0.019 0.000 0.994 64 D CA 1.286 55.150 54.000 -0.227 0.000 0.830 64 D CB -0.255 40.443 40.800 -0.170 0.000 0.959 64 D HN 0.519 nan 8.370 nan 0.000 0.452 65 W N 0.995 122.219 121.300 -0.126 0.000 2.374 65 W HA 0.044 4.703 4.660 -0.000 0.000 0.288 65 W C 2.373 178.827 176.519 -0.108 0.000 1.218 65 W CA -0.129 57.157 57.345 -0.098 0.000 1.245 65 W CB -1.112 28.290 29.460 -0.098 0.000 1.126 65 W HN 0.026 nan 8.180 nan 0.000 0.545 66 I N -0.824 119.796 120.570 0.084 0.000 2.226 66 I HA -0.326 3.843 4.170 -0.000 0.000 0.245 66 I C 2.322 178.518 176.117 0.131 0.000 1.100 66 I CA 1.539 62.865 61.300 0.044 0.000 1.374 66 I CB -0.630 37.366 38.000 -0.007 0.000 1.057 66 I HN 0.039 nan 8.210 nan 0.000 0.413 67 H N -0.344 118.759 119.070 0.055 0.000 2.387 67 H HA -0.228 4.328 4.556 -0.000 0.000 0.299 67 H C 2.195 177.563 175.328 0.067 0.000 1.099 67 H CA 1.360 57.438 56.048 0.050 0.000 1.315 67 H CB 0.057 29.843 29.762 0.041 0.000 1.380 67 H HN 0.404 nan 8.280 nan 0.000 0.513 68 E N 0.965 121.294 120.200 0.215 0.000 2.106 68 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 68 E C 2.405 179.102 176.600 0.162 0.000 0.984 68 E CA 0.712 57.215 56.400 0.172 0.000 0.806 68 E CB -0.025 29.775 29.700 0.166 0.000 0.750 68 E HN 0.454 nan 8.360 nan 0.000 0.458 69 A N 1.310 124.170 122.820 0.067 0.000 1.972 69 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 69 A C 2.105 179.780 177.584 0.151 0.000 1.169 69 A CA 1.255 53.317 52.037 0.042 0.000 0.635 69 A CB -0.446 18.484 19.000 -0.118 0.000 0.810 69 A HN 0.194 nan 8.150 nan 0.000 0.446 70 R N -0.656 119.916 120.500 0.120 0.000 2.127 70 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 70 R C 1.605 177.960 176.300 0.093 0.000 1.134 70 R CA 1.537 57.695 56.100 0.096 0.000 0.975 70 R CB -0.375 29.971 30.300 0.077 0.000 0.865 70 R HN 0.555 nan 8.270 nan 0.000 0.447 71 L N -0.697 120.592 121.223 0.110 0.000 2.408 71 L HA 0.080 4.420 4.340 -0.000 0.000 0.215 71 L C 1.263 178.181 176.870 0.080 0.000 1.081 71 L CA 0.537 55.425 54.840 0.080 0.000 0.840 71 L CB 0.039 42.140 42.059 0.070 0.000 1.002 71 L HN 0.130 nan 8.230 nan 0.000 0.468 72 N N -1.838 116.948 118.700 0.145 0.000 2.171 72 N HA 0.130 4.870 4.740 -0.000 0.000 0.212 72 N C -0.331 175.085 175.510 -0.156 0.000 1.184 72 N CA 0.054 53.118 53.050 0.024 0.000 0.888 72 N CB 0.993 39.478 38.487 -0.003 0.000 1.038 72 N HN 0.309 nan 8.380 nan 0.000 0.517 73 H N -0.858 118.221 119.070 0.015 0.000 2.834 73 H HA 0.256 4.812 4.556 -0.000 0.000 0.369 73 H C 0.945 176.282 175.328 0.016 0.000 1.174 73 H CA -0.944 55.112 56.048 0.013 0.000 1.165 73 H CB 1.336 31.105 29.762 0.011 0.000 1.820 73 H HN 0.060 nan 8.280 nan 0.000 0.558 74 C N -0.837 118.538 119.300 0.126 0.000 2.799 74 C HA 0.749 5.208 4.460 -0.000 0.000 0.267 74 C C 0.949 175.981 174.990 0.070 0.000 1.257 74 C CA 0.415 59.477 59.018 0.073 0.000 1.702 74 C CB -1.023 26.743 27.740 0.043 0.000 1.934 74 C HN 0.903 nan 8.230 nan 0.000 0.594 75 G N -0.085 108.768 108.800 0.089 0.000 2.451 75 G HA2 0.554 4.514 3.960 -0.000 0.000 0.292 75 G HA3 0.554 4.514 3.960 -0.000 0.000 0.292 75 G C -1.943 172.987 174.900 0.050 0.000 1.427 75 G CA -0.650 44.485 45.100 0.058 0.000 0.792 75 G HN 0.247 nan 8.290 nan 0.000 0.498 76 I N 0.271 120.858 120.570 0.028 0.000 2.533 76 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 76 I C -0.527 175.594 176.117 0.006 0.000 1.056 76 I CA -1.126 60.179 61.300 0.008 0.000 1.057 76 I CB 2.354 40.352 38.000 -0.003 0.000 1.240 76 I HN 0.222 nan 8.210 nan 0.000 0.423 77 V N 7.104 127.022 119.914 0.007 0.000 2.398 77 V HA 0.490 4.610 4.120 -0.000 0.000 0.286 77 V C -0.273 175.800 176.094 -0.034 0.000 1.026 77 V CA -0.516 61.780 62.300 -0.007 0.000 0.868 77 V CB 2.006 33.852 31.823 0.039 0.000 0.982 77 V HN 0.523 nan 8.190 nan 0.000 0.443 78 I N 4.536 125.059 120.570 -0.077 0.000 2.533 78 I HA 0.538 4.708 4.170 -0.000 0.000 0.290 78 I C -0.920 175.097 176.117 -0.167 0.000 1.056 78 I CA -0.516 60.734 61.300 -0.083 0.000 1.057 78 I CB 2.030 40.003 38.000 -0.045 0.000 1.240 78 I HN 0.600 nan 8.210 nan 0.000 0.423 79 N N 8.919 127.538 118.700 -0.135 0.000 2.707 79 N HA 0.450 5.190 4.740 -0.000 0.000 0.235 79 N C -2.333 173.136 175.510 -0.068 0.000 1.028 79 N CA -2.432 50.507 53.050 -0.185 0.000 0.906 79 N CB 1.428 39.854 38.487 -0.103 0.000 1.131 79 N HN 0.307 nan 8.380 nan 0.000 0.509 80 P HA 0.129 nan 4.420 nan 0.000 0.245 80 P C 0.568 177.887 177.300 0.031 0.000 1.212 80 P CA 0.456 63.577 63.100 0.035 0.000 0.774 80 P CB 0.194 31.929 31.700 0.058 0.000 0.999 81 A N 0.935 123.770 122.820 0.024 0.000 5.481 81 A HA -0.332 3.988 4.320 -0.000 0.000 0.318 81 A C 2.074 179.650 177.584 -0.013 0.000 1.837 81 A CA 2.083 54.143 52.037 0.038 0.000 0.717 81 A CB -2.156 16.830 19.000 -0.023 0.000 1.349 81 A HN 0.283 nan 8.150 nan 0.000 0.388 82 A N -2.462 120.314 122.820 -0.073 0.000 1.978 82 A HA 0.009 4.328 4.320 -0.000 0.000 0.220 82 A C 1.876 179.465 177.584 0.007 0.000 1.170 82 A CA 2.269 54.306 52.037 -0.001 0.000 0.636 82 A CB -0.829 18.102 19.000 -0.116 0.000 0.810 82 A HN 0.989 nan 8.150 nan 0.000 0.448 83 Y N 0.517 120.831 120.300 0.023 0.000 2.483 83 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 83 Y C 2.783 178.678 175.900 -0.008 0.000 1.143 83 Y CA 0.394 58.503 58.100 0.015 0.000 1.289 83 Y CB -0.174 38.281 38.460 -0.008 0.000 0.983 83 Y HN 0.306 nan 8.280 nan 0.000 0.556 84 S N -0.702 114.993 115.700 -0.009 0.000 2.387 84 S HA -0.220 4.250 4.470 -0.000 0.000 0.230 84 S C 1.244 175.763 174.600 -0.135 0.000 1.035 84 S CA 1.481 59.587 58.200 -0.157 0.000 1.014 84 S CB -0.334 62.608 63.200 -0.430 0.000 0.836 84 S HN 0.593 nan 8.310 nan 0.000 0.466 85 H N 0.075 119.287 119.070 0.236 0.000 2.575 85 H HA 0.206 4.761 4.556 -0.000 0.000 0.267 85 H C 1.934 177.492 175.328 0.383 0.000 0.966 85 H CA 1.456 57.654 56.048 0.249 0.000 1.165 85 H CB -0.019 29.881 29.762 0.231 0.000 1.433 85 H HN 0.624 nan 8.280 nan 0.000 0.544 86 T N -3.642 111.188 114.554 0.461 0.000 2.986 86 T HA 0.111 4.461 4.350 -0.000 0.000 0.264 86 T C 0.852 175.681 174.700 0.215 0.000 0.964 86 T CA -0.250 62.089 62.100 0.399 0.000 0.895 86 T CB 0.084 69.119 68.868 0.278 0.000 1.163 86 T HN 0.023 nan 8.240 nan 0.000 0.517 87 S N 1.560 117.360 115.700 0.166 0.000 2.464 87 S HA 0.431 4.901 4.470 -0.000 0.000 0.313 87 S C 1.160 175.618 174.600 -0.237 0.000 1.078 87 S CA -0.581 57.582 58.200 -0.063 0.000 1.096 87 S CB 0.359 63.515 63.200 -0.075 0.000 1.032 87 S HN 0.241 nan 8.310 nan 0.000 0.498 88 V N 5.333 124.987 119.914 -0.432 0.000 2.759 88 V HA -0.102 4.018 4.120 -0.000 0.000 0.256 88 V C 2.556 178.525 176.094 -0.209 0.000 1.080 88 V CA 1.944 63.977 62.300 -0.446 0.000 1.101 88 V CB -1.042 30.521 31.823 -0.433 0.000 0.698 88 V HN 0.898 nan 8.190 nan 0.000 0.477 89 A N 0.016 122.729 122.820 -0.179 0.000 1.930 89 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 89 A C 2.158 179.676 177.584 -0.111 0.000 1.175 89 A CA 1.609 53.565 52.037 -0.135 0.000 0.627 89 A CB -0.397 18.507 19.000 -0.159 0.000 0.815 89 A HN 0.499 nan 8.150 nan 0.000 0.443 90 I N -0.816 119.686 120.570 -0.114 0.000 2.353 90 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 90 I C 2.374 178.474 176.117 -0.028 0.000 1.119 90 I CA 0.783 62.038 61.300 -0.074 0.000 1.417 90 I CB -0.165 37.801 38.000 -0.056 0.000 1.078 90 I HN 0.414 nan 8.210 nan 0.000 0.421 91 L N 0.980 122.189 121.223 -0.022 0.000 1.989 91 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 91 L C 1.911 178.786 176.870 0.009 0.000 1.071 91 L CA 2.124 56.972 54.840 0.012 0.000 0.749 91 L CB -0.849 41.226 42.059 0.026 0.000 0.890 91 L HN 0.162 nan 8.230 nan 0.000 0.431 92 D N -0.237 120.156 120.400 -0.011 0.000 2.178 92 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 92 D C 2.171 178.494 176.300 0.038 0.000 0.980 92 D CA 1.367 55.372 54.000 0.008 0.000 0.842 92 D CB -0.139 40.657 40.800 -0.006 0.000 0.948 92 D HN 0.550 nan 8.370 nan 0.000 0.472 93 A N 0.436 123.279 122.820 0.038 0.000 1.898 93 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 93 A C 2.324 179.961 177.584 0.088 0.000 1.181 93 A CA 0.756 52.851 52.037 0.096 0.000 0.620 93 A CB -0.689 18.313 19.000 0.003 0.000 0.819 93 A HN 0.218 nan 8.150 nan 0.000 0.442 94 L N -0.521 120.731 121.223 0.047 0.000 2.131 94 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 94 L C 2.085 178.982 176.870 0.045 0.000 1.092 94 L CA 1.397 56.264 54.840 0.045 0.000 0.759 94 L CB -0.613 41.466 42.059 0.033 0.000 0.903 94 L HN 0.480 nan 8.230 nan 0.000 0.435 95 N N -0.887 117.838 118.700 0.042 0.000 2.459 95 N HA -0.138 4.602 4.740 -0.000 0.000 0.181 95 N C 1.677 177.207 175.510 0.033 0.000 1.046 95 N CA 1.278 54.349 53.050 0.035 0.000 0.904 95 N CB 0.118 38.623 38.487 0.031 0.000 0.964 95 N HN 0.416 nan 8.380 nan 0.000 0.444 96 T N -2.634 111.945 114.554 0.042 0.000 3.088 96 T HA 0.030 4.380 4.350 -0.000 0.000 0.259 96 T C 1.062 175.781 174.700 0.031 0.000 1.122 96 T CA 0.183 62.300 62.100 0.029 0.000 1.095 96 T CB -0.467 68.412 68.868 0.018 0.000 0.930 96 T HN 0.091 nan 8.240 nan 0.000 0.508 97 C N 3.861 123.188 119.300 0.045 0.000 3.247 97 C HA 0.245 4.705 4.460 -0.000 0.000 0.573 97 C C 0.323 175.333 174.990 0.032 0.000 1.106 97 C CA -1.560 57.484 59.018 0.043 0.000 1.209 97 C CB -2.274 25.496 27.740 0.050 0.000 1.460 97 C HN 0.484 nan 8.230 nan 0.000 0.634 98 D N 1.106 121.521 120.400 0.025 0.000 2.434 98 D HA 0.270 4.910 4.640 -0.000 0.000 0.252 98 D C 1.274 177.587 176.300 0.021 0.000 1.185 98 D CA 1.561 55.573 54.000 0.020 0.000 0.886 98 D CB 0.805 41.614 40.800 0.015 0.000 1.148 98 D HN 0.745 nan 8.370 nan 0.000 0.483 99 G N 1.877 110.689 108.800 0.020 0.000 2.199 99 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 99 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 99 G C 0.232 175.145 174.900 0.022 0.000 0.982 99 G CA -0.097 45.014 45.100 0.019 0.000 0.632 99 G HN 0.472 nan 8.290 nan 0.000 0.529 100 L N 2.707 123.946 121.223 0.027 0.000 2.290 100 L HA 0.632 4.972 4.340 -0.000 0.000 0.284 100 L C -1.877 175.009 176.870 0.026 0.000 1.078 100 L CA -2.110 52.748 54.840 0.031 0.000 0.815 100 L CB 0.706 42.789 42.059 0.040 0.000 1.162 100 L HN -0.070 nan 8.230 nan 0.000 0.435 101 P HA 0.192 nan 4.420 nan 0.000 0.276 101 P C -1.300 176.011 177.300 0.019 0.000 1.243 101 P CA -0.123 62.988 63.100 0.018 0.000 0.768 101 P CB 0.938 32.647 31.700 0.015 0.000 0.856 102 V N 4.813 124.736 119.914 0.015 0.000 2.487 102 V HA 0.358 4.478 4.120 -0.000 0.000 0.298 102 V C -0.084 176.013 176.094 0.004 0.000 1.028 102 V CA -0.648 61.658 62.300 0.010 0.000 0.860 102 V CB 2.320 34.151 31.823 0.013 0.000 0.991 102 V HN 0.212 nan 8.190 nan 0.000 0.427 103 V N 3.943 123.853 119.914 -0.005 0.000 2.487 103 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 103 V C -0.073 175.992 176.094 -0.050 0.000 1.028 103 V CA -0.658 61.633 62.300 -0.015 0.000 0.860 103 V CB 1.860 33.680 31.823 -0.006 0.000 0.991 103 V HN 0.959 nan 8.190 nan 0.000 0.427 104 E N 3.619 123.787 120.200 -0.054 0.000 2.227 104 E HA 0.599 4.949 4.350 -0.000 0.000 0.282 104 E C -1.493 174.992 176.600 -0.191 0.000 1.015 104 E CA -0.333 56.000 56.400 -0.112 0.000 0.823 104 E CB 1.662 31.343 29.700 -0.032 0.000 1.081 104 E HN 0.486 nan 8.360 nan 0.000 0.396 105 V N 5.281 124.966 119.914 -0.382 0.000 2.656 105 V HA 0.318 4.438 4.120 -0.000 0.000 0.307 105 V C -0.781 174.904 176.094 -0.682 0.000 1.051 105 V CA -0.830 61.201 62.300 -0.448 0.000 0.893 105 V CB 1.872 33.329 31.823 -0.610 0.000 0.999 105 V HN 0.712 nan 8.190 nan 0.000 0.426 106 H N 4.464 123.475 119.070 -0.099 0.000 2.609 106 H HA 0.493 5.049 4.556 -0.000 0.000 0.344 106 H C 0.684 176.012 175.328 0.000 0.000 1.040 106 H CA -0.497 55.535 56.048 -0.028 0.000 1.216 106 H CB 2.553 32.311 29.762 -0.007 0.000 1.529 106 H HN 0.500 nan 8.280 nan 0.000 0.519 107 I N 1.241 121.898 120.570 0.145 0.000 2.202 107 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 107 I C 1.374 177.539 176.117 0.081 0.000 1.091 107 I CA 0.961 62.353 61.300 0.154 0.000 1.368 107 I CB 0.081 38.250 38.000 0.282 0.000 1.058 107 I HN 0.413 nan 8.210 nan 0.000 0.410 108 S N 0.845 116.566 115.700 0.036 0.000 2.669 108 S HA 0.164 4.634 4.470 -0.000 0.000 0.270 108 S C 0.076 174.665 174.600 -0.018 0.000 1.225 108 S CA -0.740 57.411 58.200 -0.082 0.000 0.991 108 S CB 1.223 64.269 63.200 -0.257 0.000 0.987 108 S HN 0.214 nan 8.310 nan 0.000 0.552 109 N N 1.202 119.874 118.700 -0.046 0.000 2.521 109 N HA 0.165 4.905 4.740 -0.000 0.000 0.236 109 N C 1.048 176.495 175.510 -0.105 0.000 1.067 109 N CA -0.904 52.133 53.050 -0.022 0.000 0.939 109 N CB -0.215 38.278 38.487 0.009 0.000 1.201 109 N HN 0.767 nan 8.380 nan 0.000 0.511 110 I N 0.280 120.716 120.570 -0.224 0.000 2.567 110 I HA -0.144 4.026 4.170 -0.000 0.000 0.257 110 I C 0.860 176.763 176.117 -0.357 0.000 1.184 110 I CA 1.000 62.108 61.300 -0.320 0.000 1.451 110 I CB -0.301 37.437 38.000 -0.436 0.000 1.089 110 I HN 0.372 nan 8.210 nan 0.000 0.441 111 H N 1.465 120.423 119.070 -0.187 0.000 2.555 111 H HA 0.097 4.653 4.556 -0.000 0.000 0.269 111 H C 1.130 176.265 175.328 -0.321 0.000 0.988 111 H CA 0.716 56.521 56.048 -0.406 0.000 1.178 111 H CB 0.090 29.667 29.762 -0.309 0.000 1.373 111 H HN 0.650 nan 8.280 nan 0.000 0.588 112 Q N 0.259 120.018 119.800 -0.069 0.000 2.247 112 Q HA 0.174 4.513 4.340 -0.000 0.000 0.204 112 Q C 0.617 176.615 176.000 -0.003 0.000 0.872 112 Q CA -0.087 55.700 55.803 -0.026 0.000 0.951 112 Q CB 1.116 29.836 28.738 -0.030 0.000 1.099 112 Q HN 0.325 nan 8.270 nan 0.000 0.501 113 R N 0.327 120.833 120.500 0.010 0.000 3.107 113 R HA 0.302 4.642 4.340 -0.000 0.000 0.220 113 R C -0.379 175.849 176.300 -0.119 0.000 1.602 113 R CA -0.893 55.162 56.100 -0.075 0.000 1.005 113 R CB 0.450 30.660 30.300 -0.149 0.000 2.057 113 R HN 0.000 nan 8.270 nan 0.000 0.531 114 E N 1.763 121.740 120.200 -0.373 0.000 2.442 114 E HA -0.027 4.323 4.350 -0.000 0.000 0.262 114 E C -1.897 174.164 176.600 -0.899 0.000 1.004 114 E CA -0.788 55.250 56.400 -0.603 0.000 0.928 114 E CB 0.189 29.339 29.700 -0.916 0.000 0.937 114 E HN 0.244 nan 8.360 nan 0.000 0.446 115 P HA -0.214 nan 4.420 nan 0.000 0.217 115 P C 0.708 177.583 177.300 -0.709 0.000 1.148 115 P CA 1.194 63.658 63.100 -1.061 0.000 0.834 115 P CB -0.042 31.394 31.700 -0.440 0.000 0.783 116 F N -1.121 118.618 119.950 -0.352 0.000 2.502 116 F HA 0.063 4.590 4.527 0.000 0.000 0.298 116 F C 1.673 177.240 175.800 -0.388 0.000 1.111 116 F CA 0.510 58.357 58.000 -0.255 0.000 1.445 116 F CB -1.215 37.686 39.000 -0.165 0.000 1.081 116 F HN -0.224 nan 8.300 nan 0.000 0.558 117 R N -0.247 119.748 120.500 -0.842 0.000 2.297 117 R HA 0.071 4.411 4.340 -0.000 0.000 0.197 117 R C 1.423 177.534 176.300 -0.315 0.000 0.943 117 R CA 0.560 56.123 56.100 -0.895 0.000 1.038 117 R CB -0.676 29.207 30.300 -0.695 0.000 0.957 117 R HN 0.544 nan 8.270 nan 0.000 0.484 118 H N -1.010 117.887 119.070 -0.289 0.000 2.495 118 H HA -0.033 4.523 4.556 0.000 0.000 0.287 118 H C 0.562 175.880 175.328 -0.017 0.000 1.033 118 H CA 0.323 56.279 56.048 -0.152 0.000 1.307 118 H CB 0.226 29.961 29.762 -0.045 0.000 1.401 118 H HN 0.128 nan 8.280 nan 0.000 0.555 119 H N 0.535 119.643 119.070 0.065 0.000 2.459 119 H HA 0.299 4.854 4.556 -0.000 0.000 0.332 119 H C -1.025 174.365 175.328 0.103 0.000 1.094 119 H CA -0.285 55.787 56.048 0.040 0.000 1.224 119 H CB 1.862 31.598 29.762 -0.043 0.000 1.449 119 H HN 0.021 nan 8.280 nan 0.000 0.484 120 S N 4.364 119.658 115.700 -0.675 0.000 2.561 120 S HA 0.199 4.669 4.470 -0.000 0.000 0.303 120 S C 0.207 174.428 174.600 -0.631 0.000 1.110 120 S CA -0.629 57.276 58.200 -0.491 0.000 1.034 120 S CB 0.596 63.681 63.200 -0.191 0.000 1.010 120 S HN 0.646 nan 8.310 nan 0.000 0.482 121 Y N 3.116 123.269 120.300 -0.245 0.000 2.293 121 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 121 Y C 2.293 178.169 175.900 -0.041 0.000 1.137 121 Y CA 1.190 59.255 58.100 -0.059 0.000 1.202 121 Y CB 0.020 38.520 38.460 0.066 0.000 0.990 121 Y HN 0.588 nan 8.280 nan 0.000 0.537 122 V N -1.315 118.662 119.914 0.105 0.000 2.626 122 V HA -0.253 3.867 4.120 -0.000 0.000 0.252 122 V C 2.071 178.193 176.094 0.046 0.000 1.067 122 V CA 1.889 64.233 62.300 0.074 0.000 1.081 122 V CB -0.612 31.247 31.823 0.058 0.000 0.686 122 V HN 0.320 nan 8.190 nan 0.000 0.468 123 S N -0.414 115.296 115.700 0.016 0.000 2.442 123 S HA -0.253 4.216 4.470 -0.000 0.000 0.236 123 S C 1.934 176.549 174.600 0.025 0.000 1.007 123 S CA 1.243 59.452 58.200 0.016 0.000 0.965 123 S CB -0.274 62.920 63.200 -0.010 0.000 0.773 123 S HN 0.691 nan 8.310 nan 0.000 0.504 124 Q N 0.141 119.964 119.800 0.038 0.000 2.224 124 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 124 Q C 2.278 178.310 176.000 0.053 0.000 0.970 124 Q CA 1.045 56.883 55.803 0.058 0.000 0.865 124 Q CB -0.031 28.766 28.738 0.097 0.000 0.922 124 Q HN 0.263 nan 8.270 nan 0.000 0.445 125 R N 0.578 121.108 120.500 0.051 0.000 2.195 125 R HA 0.208 4.548 4.340 -0.000 0.000 0.197 125 R C -0.009 176.310 176.300 0.032 0.000 0.990 125 R CA 0.644 56.769 56.100 0.042 0.000 1.048 125 R CB -0.075 30.252 30.300 0.044 0.000 0.997 125 R HN 0.077 nan 8.270 nan 0.000 0.502 126 A N 1.331 124.169 122.820 0.030 0.000 2.498 126 A HA 0.057 4.377 4.320 -0.000 0.000 0.239 126 A C 0.213 177.809 177.584 0.020 0.000 1.068 126 A CA 0.225 52.275 52.037 0.022 0.000 0.766 126 A CB 0.142 19.154 19.000 0.020 0.000 1.003 126 A HN 0.483 nan 8.150 nan 0.000 0.497 127 D N 1.729 122.138 120.400 0.015 0.000 2.097 127 D HA 0.006 4.646 4.640 -0.000 0.000 0.197 127 D C 1.009 177.316 176.300 0.010 0.000 0.984 127 D CA 1.972 55.979 54.000 0.012 0.000 0.826 127 D CB 0.062 40.867 40.800 0.009 0.000 0.973 127 D HN 0.675 nan 8.370 nan 0.000 0.460 128 G N -0.406 108.400 108.800 0.010 0.000 2.563 128 G HA2 0.516 4.476 3.960 -0.000 0.000 0.302 128 G HA3 0.516 4.476 3.960 -0.000 0.000 0.302 128 G C -1.331 173.580 174.900 0.019 0.000 1.301 128 G CA -0.375 44.732 45.100 0.012 0.000 0.965 128 G HN -0.033 nan 8.290 nan 0.000 0.480 129 V N 0.636 120.569 119.914 0.031 0.000 2.577 129 V HA 0.575 4.695 4.120 -0.000 0.000 0.303 129 V C -0.585 175.551 176.094 0.070 0.000 1.042 129 V CA -0.699 61.634 62.300 0.055 0.000 0.872 129 V CB 1.711 33.584 31.823 0.082 0.000 0.998 129 V HN 0.606 nan 8.190 nan 0.000 0.423 130 V N 3.522 123.479 119.914 0.072 0.000 2.487 130 V HA 0.922 5.042 4.120 -0.000 0.000 0.298 130 V C 0.080 176.245 176.094 0.117 0.000 1.028 130 V CA -0.336 62.023 62.300 0.098 0.000 0.860 130 V CB 1.742 33.630 31.823 0.110 0.000 0.991 130 V HN 1.063 nan 8.190 nan 0.000 0.427 131 A N 2.975 125.882 122.820 0.146 0.000 2.449 131 A HA 0.797 5.117 4.320 -0.000 0.000 0.302 131 A C 0.740 178.397 177.584 0.121 0.000 1.048 131 A CA -0.031 52.102 52.037 0.161 0.000 0.708 131 A CB 1.627 20.738 19.000 0.186 0.000 1.274 131 A HN 2.085 nan 8.150 nan 0.000 0.410 132 G N -0.181 108.676 108.800 0.096 0.000 2.153 132 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.252 132 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.252 132 G C 0.605 175.547 174.900 0.070 0.000 0.994 132 G CA 0.514 45.652 45.100 0.064 0.000 0.698 132 G HN 1.280 nan 8.290 nan 0.000 0.521 133 C N 1.129 120.480 119.300 0.085 0.000 2.525 133 C HA 0.613 5.073 4.460 -0.000 0.000 0.313 133 C C 2.026 177.032 174.990 0.028 0.000 1.311 133 C CA 0.181 59.248 59.018 0.083 0.000 1.725 133 C CB -1.483 26.351 27.740 0.158 0.000 1.926 133 C HN 1.854 nan 8.230 nan 0.000 0.595 134 G N 1.432 110.258 108.800 0.044 0.000 2.633 134 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.263 134 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.263 134 G C 0.822 175.776 174.900 0.090 0.000 1.310 134 G CA 0.520 45.655 45.100 0.058 0.000 0.914 134 G HN 1.039 nan 8.290 nan 0.000 0.569 135 V N -1.953 118.027 119.914 0.109 0.000 2.913 135 V HA -0.039 4.081 4.120 -0.000 0.000 0.260 135 V C 2.439 178.594 176.094 0.102 0.000 1.098 135 V CA 2.865 65.277 62.300 0.186 0.000 1.121 135 V CB -0.538 31.337 31.823 0.086 0.000 0.714 135 V HN 0.852 nan 8.190 nan 0.000 0.487 136 Q N 1.320 121.080 119.800 -0.067 0.000 2.234 136 Q HA -0.104 4.236 4.340 -0.000 0.000 0.206 136 Q C 2.177 177.865 176.000 -0.521 0.000 0.980 136 Q CA 1.862 57.487 55.803 -0.297 0.000 0.869 136 Q CB -0.605 27.919 28.738 -0.357 0.000 0.912 136 Q HN 0.733 nan 8.270 nan 0.000 0.436 137 G N -0.439 108.196 108.800 -0.275 0.000 2.450 137 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 137 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 137 G C 0.783 175.612 174.900 -0.119 0.000 1.130 137 G CA 0.847 45.828 45.100 -0.199 0.000 0.760 137 G HN 0.428 nan 8.290 nan 0.000 0.557 138 Y N 0.354 120.607 120.300 -0.079 0.000 2.207 138 Y HA -0.114 4.435 4.550 -0.000 0.000 0.287 138 Y C 2.988 178.886 175.900 -0.002 0.000 1.156 138 Y CA 0.964 59.059 58.100 -0.008 0.000 1.182 138 Y CB -0.297 38.183 38.460 0.033 0.000 0.979 138 Y HN 0.076 nan 8.280 nan 0.000 0.521 139 V N -0.634 119.321 119.914 0.069 0.000 2.358 139 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 139 V C 2.058 178.257 176.094 0.175 0.000 1.047 139 V CA 1.631 63.970 62.300 0.066 0.000 1.035 139 V CB -0.838 30.966 31.823 -0.033 0.000 0.658 139 V HN 0.396 nan 8.190 nan 0.000 0.452 140 F N 1.033 121.026 119.950 0.072 0.000 2.095 140 F HA -0.182 4.344 4.527 -0.000 0.000 0.298 140 F C 2.533 178.345 175.800 0.021 0.000 1.104 140 F CA 1.016 59.039 58.000 0.039 0.000 1.232 140 F CB -0.838 38.176 39.000 0.023 0.000 0.987 140 F HN 0.312 nan 8.300 nan 0.000 0.475 141 G N 0.041 108.959 108.800 0.197 0.000 2.440 141 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 141 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 141 G C 1.651 176.604 174.900 0.088 0.000 1.154 141 G CA 1.046 46.204 45.100 0.098 0.000 0.767 141 G HN 0.226 nan 8.290 nan 0.000 0.552 142 V N 0.425 120.407 119.914 0.114 0.000 2.407 142 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 142 V C 2.665 178.779 176.094 0.033 0.000 1.055 142 V CA 2.234 64.589 62.300 0.091 0.000 1.049 142 V CB -0.290 31.609 31.823 0.127 0.000 0.662 142 V HN 0.387 nan 8.190 nan 0.000 0.455 143 E N -0.125 120.113 120.200 0.063 0.000 2.106 143 E HA -0.215 4.134 4.350 -0.000 0.000 0.192 143 E C 2.296 178.863 176.600 -0.056 0.000 0.984 143 E CA 1.041 57.432 56.400 -0.014 0.000 0.806 143 E CB -0.144 29.625 29.700 0.115 0.000 0.750 143 E HN 0.424 nan 8.360 nan 0.000 0.458 144 R N 0.268 120.770 120.500 0.003 0.000 2.092 144 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 144 R C 1.886 178.168 176.300 -0.029 0.000 1.119 144 R CA 1.074 57.165 56.100 -0.015 0.000 0.970 144 R CB -0.332 29.971 30.300 0.006 0.000 0.864 144 R HN 0.147 nan 8.270 nan 0.000 0.440 145 I N 0.969 121.528 120.570 -0.018 0.000 2.226 145 I HA -0.187 3.983 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 1.603 62.894 61.300 -0.016 0.000 1.374 145 I CB -1.444 36.561 38.000 0.008 0.000 1.057 145 I HN 0.330 nan 8.210 nan 0.000 0.413 146 A N 0.772 123.527 122.820 -0.108 0.000 1.940 146 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 146 A C 2.505 180.010 177.584 -0.132 0.000 1.176 146 A CA 1.958 53.889 52.037 -0.176 0.000 0.631 146 A CB -0.606 18.109 19.000 -0.475 0.000 0.814 146 A HN 0.432 nan 8.150 nan 0.000 0.446 147 A N -0.889 121.861 122.820 -0.116 0.000 2.016 147 A HA 0.228 4.548 4.320 -0.000 0.000 0.217 147 A C 2.073 179.636 177.584 -0.035 0.000 1.162 147 A CA 1.033 53.030 52.037 -0.067 0.000 0.662 147 A CB -0.328 18.638 19.000 -0.055 0.000 0.812 147 A HN 0.444 nan 8.150 nan 0.000 0.450 148 L N -1.203 120.002 121.223 -0.030 0.000 2.162 148 L HA -0.008 4.332 4.340 -0.000 0.000 0.205 148 L C 2.976 179.841 176.870 -0.007 0.000 1.086 148 L CA 0.844 55.676 54.840 -0.014 0.000 0.778 148 L CB -0.384 41.670 42.059 -0.008 0.000 0.928 148 L HN 0.397 nan 8.230 nan 0.000 0.446 149 A N 0.403 123.217 122.820 -0.010 0.000 1.929 149 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 149 A C 1.644 179.229 177.584 0.001 0.000 1.176 149 A CA 0.922 52.959 52.037 -0.000 0.000 0.628 149 A CB -1.099 17.903 19.000 0.004 0.000 0.816 149 A HN 0.356 nan 8.150 nan 0.000 0.444 150 G N 0.000 108.796 108.800 -0.006 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 45.101 45.100 0.002 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925