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_K 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 R N 0.831 121.341 120.500 0.018 0.000 2.536 2 R HA 0.800 5.140 4.340 0.001 0.000 0.279 2 R C 0.585 176.894 176.300 0.015 0.000 1.001 2 R CA -0.539 55.569 56.100 0.013 0.000 1.027 2 R CB 1.519 31.826 30.300 0.012 0.000 1.096 2 R HN 0.541 nan 8.270 nan 0.000 0.502 3 S N 1.029 116.736 115.700 0.012 0.000 2.722 3 S HA 0.207 4.677 4.470 0.001 0.000 0.292 3 S C 0.951 175.561 174.600 0.017 0.000 1.135 3 S CA -0.759 57.450 58.200 0.014 0.000 1.003 3 S CB 0.971 64.179 63.200 0.014 0.000 1.067 3 S HN 0.485 nan 8.310 nan 0.000 0.546 4 L N 0.910 122.146 121.223 0.022 0.000 2.263 4 L HA -0.021 4.319 4.340 0.001 0.000 0.216 4 L C 2.631 179.516 176.870 0.026 0.000 1.111 4 L CA 2.097 56.955 54.840 0.030 0.000 0.773 4 L CB -1.044 41.041 42.059 0.043 0.000 0.906 4 L HN 0.969 nan 8.230 nan 0.000 0.439 5 A N -1.514 121.318 122.820 0.020 0.000 2.081 5 A HA -0.024 4.297 4.320 0.001 0.000 0.214 5 A C 1.928 179.513 177.584 0.002 0.000 1.158 5 A CA 0.865 52.910 52.037 0.014 0.000 0.724 5 A CB -0.238 18.771 19.000 0.015 0.000 0.826 5 A HN 0.422 nan 8.150 nan 0.000 0.463 6 N N -0.272 118.427 118.700 -0.002 0.000 2.356 6 N HA 0.323 5.064 4.740 0.001 0.000 0.178 6 N C 0.049 175.540 175.510 -0.032 0.000 1.075 6 N CA 1.038 54.080 53.050 -0.013 0.000 0.889 6 N CB 0.560 39.042 38.487 -0.009 0.000 0.999 6 N HN 0.448 nan 8.380 nan 0.000 0.464 7 A N 0.504 123.304 122.820 -0.033 0.000 2.577 7 A HA 0.548 4.868 4.320 0.001 0.000 0.297 7 A C -2.842 174.712 177.584 -0.049 0.000 1.060 7 A CA -1.029 50.964 52.037 -0.074 0.000 0.697 7 A CB 1.530 20.489 19.000 -0.069 0.000 1.281 7 A HN -0.192 nan 8.150 nan 0.000 0.402 8 P HA 0.436 nan 4.420 nan 0.000 0.274 8 P C -0.531 176.835 177.300 0.111 0.000 1.246 8 P CA -0.110 62.994 63.100 0.007 0.000 0.795 8 P CB 0.476 32.177 31.700 0.002 0.000 1.006 9 I N 1.077 121.724 120.570 0.129 0.000 2.371 9 I HA 0.248 4.418 4.170 0.001 0.000 0.290 9 I C 1.022 177.242 176.117 0.171 0.000 1.028 9 I CA -0.605 60.780 61.300 0.141 0.000 1.345 9 I CB 0.571 38.633 38.000 0.103 0.000 1.407 9 I HN 0.278 nan 8.210 nan 0.000 0.501 10 M N 8.019 127.691 119.600 0.120 0.000 2.146 10 M HA 0.403 4.883 4.480 0.001 0.000 0.357 10 M C -1.067 175.215 176.300 -0.029 0.000 1.261 10 M CA 0.139 55.422 55.300 -0.029 0.000 1.106 10 M CB 0.417 32.829 32.600 -0.314 0.000 1.612 10 M HN 0.358 nan 8.290 nan 0.000 0.470 11 I N 7.628 128.168 120.570 -0.049 0.000 2.354 11 I HA 0.321 4.492 4.170 0.001 0.000 0.286 11 I C -0.934 175.036 176.117 -0.246 0.000 1.007 11 I CA -0.376 60.871 61.300 -0.088 0.000 1.167 11 I CB 0.573 38.550 38.000 -0.037 0.000 1.320 11 I HN 0.773 nan 8.210 nan 0.000 0.458 12 L N 6.636 127.775 121.223 -0.140 0.000 2.317 12 L HA 0.509 4.850 4.340 0.001 0.000 0.281 12 L C -0.007 176.817 176.870 -0.076 0.000 1.024 12 L CA -0.487 54.297 54.840 -0.093 0.000 0.810 12 L CB 1.532 43.600 42.059 0.015 0.000 1.240 12 L HN 0.524 nan 8.230 nan 0.000 0.427 13 N N 1.667 120.327 118.700 -0.067 0.000 2.314 13 N HA 0.416 5.156 4.740 0.001 0.000 0.294 13 N C -0.150 175.386 175.510 0.043 0.000 1.029 13 N CA -0.278 52.759 53.050 -0.022 0.000 0.845 13 N CB 2.745 41.183 38.487 -0.082 0.000 1.321 13 N HN 0.755 nan 8.380 nan 0.000 0.481 14 G N 1.348 110.171 108.800 0.040 0.000 2.543 14 G HA2 0.401 4.362 3.960 0.001 0.000 0.267 14 G HA3 0.401 4.362 3.960 0.001 0.000 0.267 14 G C -2.523 172.356 174.900 -0.035 0.000 1.406 14 G CA -0.882 44.241 45.100 0.039 0.000 1.048 14 G HN 0.269 nan 8.290 nan 0.000 0.548 15 P HA 0.031 nan 4.420 nan 0.000 0.269 15 P C -0.140 177.074 177.300 -0.142 0.000 1.215 15 P CA 0.118 63.106 63.100 -0.187 0.000 0.780 15 P CB 0.561 32.022 31.700 -0.398 0.000 0.898 16 N N -0.477 118.153 118.700 -0.116 0.000 2.857 16 N HA -0.188 4.552 4.740 0.001 0.000 0.242 16 N C 0.966 176.410 175.510 -0.111 0.000 0.983 16 N CA 0.939 53.923 53.050 -0.110 0.000 0.934 16 N CB -1.634 36.776 38.487 -0.129 0.000 1.115 16 N HN 0.444 nan 8.380 nan 0.000 0.593 17 L N 1.604 122.779 121.223 -0.080 0.000 2.395 17 L HA -0.030 4.311 4.340 0.001 0.000 0.218 17 L C 2.104 178.961 176.870 -0.022 0.000 1.130 17 L CA 0.809 55.611 54.840 -0.062 0.000 0.826 17 L CB -0.351 41.704 42.059 -0.007 0.000 0.941 17 L HN 0.313 nan 8.230 nan 0.000 0.451 18 N N 1.209 119.905 118.700 -0.007 0.000 2.348 18 N HA -0.217 4.523 4.740 0.001 0.000 0.185 18 N C 1.369 176.874 175.510 -0.008 0.000 1.019 18 N CA 1.335 54.393 53.050 0.013 0.000 0.880 18 N CB -0.383 38.118 38.487 0.023 0.000 0.965 18 N HN 0.418 nan 8.380 nan 0.000 0.437 19 L N 0.219 121.419 121.223 -0.040 0.000 2.653 19 L HA 0.261 4.602 4.340 0.001 0.000 0.231 19 L C 0.412 177.250 176.870 -0.054 0.000 1.153 19 L CA -0.688 54.126 54.840 -0.044 0.000 0.933 19 L CB -0.241 41.785 42.059 -0.055 0.000 1.175 19 L HN 0.030 nan 8.230 nan 0.000 0.473 20 L N 1.572 122.762 121.223 -0.055 0.000 2.578 20 L HA 0.120 4.460 4.340 0.001 0.000 0.279 20 L C 1.281 178.148 176.870 -0.005 0.000 1.227 20 L CA 1.481 56.297 54.840 -0.040 0.000 0.900 20 L CB 0.252 42.306 42.059 -0.008 0.000 1.144 20 L HN 0.384 nan 8.230 nan 0.000 0.496 21 G N 3.100 111.911 108.800 0.019 0.000 2.143 21 G HA2 -0.292 3.669 3.960 0.001 0.000 0.249 21 G HA3 -0.292 3.669 3.960 0.001 0.000 0.249 21 G C 0.604 175.516 174.900 0.020 0.000 0.981 21 G CA 0.581 45.698 45.100 0.029 0.000 0.665 21 G HN 0.674 nan 8.290 nan 0.000 0.528 22 Q N -0.968 118.840 119.800 0.013 0.000 2.140 22 Q HA 0.216 4.556 4.340 0.001 0.000 0.227 22 Q C 0.813 176.824 176.000 0.017 0.000 0.798 22 Q CA 0.122 55.932 55.803 0.011 0.000 0.987 22 Q CB 1.051 29.789 28.738 0.000 0.000 1.161 22 Q HN 0.677 nan 8.270 nan 0.000 0.480 23 R N -0.571 119.948 120.500 0.030 0.000 2.634 23 R HA 0.180 4.520 4.340 0.001 0.000 0.263 23 R C -1.336 175.027 176.300 0.104 0.000 1.060 23 R CA -0.494 55.634 56.100 0.047 0.000 0.898 23 R CB 0.492 30.805 30.300 0.023 0.000 1.253 23 R HN 0.055 nan 8.270 nan 0.000 0.461 24 Q N 0.526 120.395 119.800 0.115 0.000 2.439 24 Q HA -0.146 4.195 4.340 0.001 0.000 0.325 24 Q C -1.699 174.407 176.000 0.178 0.000 1.372 24 Q CA 0.644 56.543 55.803 0.160 0.000 0.909 24 Q CB -1.059 27.837 28.738 0.264 0.000 1.167 24 Q HN 0.561 nan 8.270 nan 0.000 0.418 25 P HA -0.235 nan 4.420 nan 0.000 0.216 25 P C 1.350 178.689 177.300 0.064 0.000 1.153 25 P CA 2.159 65.316 63.100 0.096 0.000 0.848 25 P CB -0.006 31.730 31.700 0.060 0.000 0.787 26 E N 0.000 120.223 120.200 0.038 0.000 2.273 26 E HA -0.170 4.180 4.350 0.001 0.000 0.198 26 E C 1.946 178.527 176.600 -0.031 0.000 1.002 26 E CA 1.411 57.816 56.400 0.007 0.000 0.828 26 E CB -1.352 28.350 29.700 0.003 0.000 0.747 26 E HN 0.328 nan 8.360 nan 0.000 0.491 27 I N -2.492 118.046 120.570 -0.052 0.000 2.729 27 I HA 0.056 4.226 4.170 0.001 0.000 0.256 27 I C 1.830 177.748 176.117 -0.332 0.000 1.115 27 I CA 0.558 61.715 61.300 -0.238 0.000 1.446 27 I CB 0.402 38.194 38.000 -0.346 0.000 1.176 27 I HN 0.280 nan 8.210 nan 0.000 0.446 28 Y N 0.832 121.153 120.300 0.036 0.000 2.442 28 Y HA 0.432 4.983 4.550 0.001 0.000 0.250 28 Y C 1.233 177.158 175.900 0.042 0.000 1.113 28 Y CA 0.312 58.440 58.100 0.047 0.000 1.273 28 Y CB 0.476 38.966 38.460 0.050 0.000 1.138 28 Y HN 0.198 nan 8.280 nan 0.000 0.522 29 G N 0.464 109.352 108.800 0.147 0.000 2.728 29 G HA2 -0.217 3.744 3.960 0.001 0.000 0.294 29 G HA3 -0.217 3.744 3.960 0.001 0.000 0.294 29 G C 0.426 175.379 174.900 0.087 0.000 1.342 29 G CA -0.136 45.019 45.100 0.093 0.000 0.866 29 G HN 0.421 nan 8.290 nan 0.000 0.534 30 S N -0.782 114.951 115.700 0.055 0.000 2.578 30 S HA 0.359 4.829 4.470 0.001 0.000 0.231 30 S C 0.063 174.678 174.600 0.025 0.000 0.994 30 S CA 0.501 58.724 58.200 0.039 0.000 0.956 30 S CB 0.498 63.715 63.200 0.028 0.000 0.870 30 S HN 0.637 nan 8.310 nan 0.000 0.494 31 D N 3.608 124.024 120.400 0.026 0.000 2.304 31 D HA 0.324 4.965 4.640 0.001 0.000 0.247 31 D C 0.718 177.019 176.300 0.002 0.000 1.089 31 D CA 0.344 54.348 54.000 0.006 0.000 0.910 31 D CB 1.687 42.487 40.800 0.000 0.000 1.199 31 D HN 0.457 nan 8.370 nan 0.000 0.426 32 T N -1.231 113.312 114.554 -0.019 0.000 2.849 32 T HA 0.185 4.535 4.350 0.001 0.000 0.276 32 T C 1.190 175.866 174.700 -0.039 0.000 0.971 32 T CA -0.752 61.335 62.100 -0.021 0.000 0.949 32 T CB 0.828 69.681 68.868 -0.026 0.000 1.093 32 T HN 0.093 nan 8.240 nan 0.000 0.545 33 L N 0.978 122.188 121.223 -0.021 0.000 2.141 33 L HA 0.197 4.538 4.340 0.001 0.000 0.209 33 L C 2.799 179.596 176.870 -0.121 0.000 1.094 33 L CA 2.087 56.923 54.840 -0.005 0.000 0.763 33 L CB -1.497 40.615 42.059 0.087 0.000 0.908 33 L HN 0.938 nan 8.230 nan 0.000 0.437 34 A N -0.951 121.798 122.820 -0.119 0.000 1.933 34 A HA -0.218 4.102 4.320 0.001 0.000 0.218 34 A C 1.978 179.436 177.584 -0.210 0.000 1.175 34 A CA 1.858 53.783 52.037 -0.186 0.000 0.628 34 A CB -0.668 18.263 19.000 -0.114 0.000 0.814 34 A HN 0.494 nan 8.150 nan 0.000 0.444 35 D N -0.243 120.069 120.400 -0.146 0.000 2.144 35 D HA -0.095 4.545 4.640 0.001 0.000 0.199 35 D C 2.047 178.240 176.300 -0.178 0.000 0.984 35 D CA 1.428 55.348 54.000 -0.133 0.000 0.834 35 D CB -0.250 40.501 40.800 -0.081 0.000 0.955 35 D HN 0.273 nan 8.370 nan 0.000 0.465 36 V N 1.098 120.878 119.914 -0.223 0.000 2.379 36 V HA -0.191 3.929 4.120 0.001 0.000 0.245 36 V C 2.497 178.353 176.094 -0.396 0.000 1.044 36 V CA 1.552 63.683 62.300 -0.282 0.000 1.036 36 V CB -0.456 31.158 31.823 -0.349 0.000 0.664 36 V HN 0.185 nan 8.190 nan 0.000 0.453 37 E N 0.707 120.471 120.200 -0.727 0.000 2.097 37 E HA -0.277 4.073 4.350 0.001 0.000 0.196 37 E C 2.182 178.514 176.600 -0.445 0.000 1.000 37 E CA 1.673 57.440 56.400 -1.054 0.000 0.804 37 E CB -0.263 28.615 29.700 -1.370 0.000 0.740 37 E HN 0.556 nan 8.360 nan 0.000 0.454 38 A N 0.859 123.490 122.820 -0.314 0.000 1.933 38 A HA -0.128 4.192 4.320 0.001 0.000 0.218 38 A C 2.210 179.721 177.584 -0.121 0.000 1.175 38 A CA 1.067 52.996 52.037 -0.179 0.000 0.628 38 A CB -0.562 18.354 19.000 -0.140 0.000 0.814 38 A HN 0.338 nan 8.150 nan 0.000 0.444 39 L N -0.967 120.184 121.223 -0.121 0.000 2.056 39 L HA -0.232 4.109 4.340 0.001 0.000 0.207 39 L C 2.623 179.478 176.870 -0.024 0.000 1.078 39 L CA 1.231 56.034 54.840 -0.062 0.000 0.749 39 L CB -0.549 41.475 42.059 -0.057 0.000 0.901 39 L HN 0.488 nan 8.230 nan 0.000 0.433 40 C N -1.352 117.929 119.300 -0.031 0.000 2.450 40 C HA -0.078 4.382 4.460 0.001 0.000 0.279 40 C C 2.787 177.800 174.990 0.037 0.000 1.335 40 C CA 0.133 59.180 59.018 0.049 0.000 1.749 40 C CB -0.356 27.459 27.740 0.124 0.000 1.963 40 C HN 0.324 nan 8.230 nan 0.000 0.501 41 V N 1.233 121.136 119.914 -0.018 0.000 2.358 41 V HA -0.217 3.904 4.120 0.001 0.000 0.246 41 V C 2.515 178.613 176.094 0.006 0.000 1.047 41 V CA 2.166 64.460 62.300 -0.009 0.000 1.035 41 V CB -0.589 31.204 31.823 -0.049 0.000 0.658 41 V HN 0.582 nan 8.190 nan 0.000 0.452 42 K N 0.424 120.821 120.400 -0.004 0.000 2.026 42 K HA -0.144 4.176 4.320 0.001 0.000 0.208 42 K C 2.174 178.791 176.600 0.029 0.000 1.048 42 K CA 1.591 57.880 56.287 0.002 0.000 0.929 42 K CB -0.409 32.085 32.500 -0.010 0.000 0.713 42 K HN 0.388 nan 8.250 nan 0.000 0.439 43 A N 0.877 123.730 122.820 0.055 0.000 1.902 43 A HA -0.099 4.221 4.320 0.001 0.000 0.217 43 A C 2.331 180.014 177.584 0.164 0.000 1.181 43 A CA 1.930 54.032 52.037 0.109 0.000 0.623 43 A CB -0.891 18.184 19.000 0.125 0.000 0.818 43 A HN 0.499 nan 8.150 nan 0.000 0.443 44 A N -0.422 122.476 122.820 0.130 0.000 1.968 44 A HA 0.272 4.592 4.320 0.001 0.000 0.217 44 A C 2.425 180.079 177.584 0.117 0.000 1.169 44 A CA 1.712 53.838 52.037 0.148 0.000 0.638 44 A CB -0.801 18.262 19.000 0.106 0.000 0.812 44 A HN 0.993 nan 8.150 nan 0.000 0.446 45 A N -0.061 122.795 122.820 0.060 0.000 1.969 45 A HA 0.235 4.555 4.320 0.001 0.000 0.218 45 A C 2.391 179.971 177.584 -0.005 0.000 1.169 45 A CA 1.637 53.690 52.037 0.026 0.000 0.635 45 A CB -0.848 18.156 19.000 0.007 0.000 0.810 45 A HN 1.032 nan 8.150 nan 0.000 0.445 46 A N -1.344 121.450 122.820 -0.043 0.000 2.076 46 A HA -0.176 4.144 4.320 0.001 0.000 0.220 46 A C 1.755 179.155 177.584 -0.307 0.000 1.160 46 A CA 1.466 53.399 52.037 -0.172 0.000 0.653 46 A CB -0.709 18.152 19.000 -0.232 0.000 0.801 46 A HN 0.685 nan 8.150 nan 0.000 0.455 47 H N -2.008 117.076 119.070 0.023 0.000 2.652 47 H HA 0.285 4.841 4.556 -0.000 0.000 0.274 47 H C 1.482 176.821 175.328 0.018 0.000 1.021 47 H CA 0.622 56.684 56.048 0.023 0.000 1.187 47 H CB 0.433 30.213 29.762 0.030 0.000 1.505 47 H HN 0.621 nan 8.280 nan 0.000 0.530 48 G N 0.722 109.569 108.800 0.079 0.000 2.141 48 G HA2 -0.202 3.759 3.960 0.001 0.000 0.231 48 G HA3 -0.202 3.759 3.960 0.001 0.000 0.231 48 G C 0.586 175.519 174.900 0.055 0.000 0.984 48 G CA 0.096 45.227 45.100 0.052 0.000 0.660 48 G HN 0.717 nan 8.290 nan 0.000 0.525 49 G N -1.257 107.588 108.800 0.074 0.000 3.016 49 G HA2 0.981 4.941 3.960 0.001 0.000 0.270 49 G HA3 0.981 4.941 3.960 0.001 0.000 0.270 49 G C -0.031 174.898 174.900 0.049 0.000 1.352 49 G CA 0.653 45.789 45.100 0.059 0.000 1.060 49 G HN 1.328 nan 8.290 nan 0.000 0.538 50 T N -3.256 111.324 114.554 0.044 0.000 2.864 50 T HA 0.752 5.103 4.350 0.001 0.000 0.289 50 T C -0.475 174.262 174.700 0.061 0.000 1.082 50 T CA -0.277 61.848 62.100 0.040 0.000 1.009 50 T CB 1.315 70.194 68.868 0.019 0.000 1.234 50 T HN 1.616 nan 8.240 nan 0.000 0.526 51 V N -1.836 118.119 119.914 0.067 0.000 3.040 51 V HA 0.869 4.989 4.120 0.001 0.000 0.312 51 V C -1.861 174.296 176.094 0.105 0.000 1.115 51 V CA -0.869 61.494 62.300 0.105 0.000 0.998 51 V CB 2.054 33.959 31.823 0.136 0.000 1.042 51 V HN 1.050 nan 8.190 nan 0.000 0.433 52 D N 1.909 122.390 120.400 0.135 0.000 2.473 52 D HA 0.399 5.039 4.640 0.001 0.000 0.253 52 D C -1.677 174.679 176.300 0.093 0.000 1.233 52 D CA -0.181 53.883 54.000 0.107 0.000 0.908 52 D CB 1.392 42.293 40.800 0.169 0.000 1.170 52 D HN 0.596 nan 8.370 nan 0.000 0.558 53 F N 4.112 124.023 119.950 -0.066 0.000 2.411 53 F HA 0.534 5.060 4.527 -0.002 0.000 0.352 53 F C -0.127 175.605 175.800 -0.114 0.000 1.123 53 F CA -0.410 57.550 58.000 -0.068 0.000 1.044 53 F CB 0.671 39.638 39.000 -0.055 0.000 1.135 53 F HN 0.169 nan 8.300 nan 0.000 0.461 54 R N 4.151 124.432 120.500 -0.365 0.000 2.771 54 R HA 0.441 4.781 4.340 0.001 0.000 0.274 54 R C -1.538 174.675 176.300 -0.145 0.000 0.987 54 R CA -1.215 54.727 56.100 -0.264 0.000 0.908 54 R CB 2.370 32.309 30.300 -0.602 0.000 1.213 54 R HN 0.498 nan 8.270 nan 0.000 0.468 55 Q N 1.422 121.287 119.800 0.107 0.000 2.331 55 Q HA 0.472 4.812 4.340 0.001 0.000 0.272 55 Q C -1.700 174.495 176.000 0.324 0.000 1.062 55 Q CA -0.244 55.661 55.803 0.170 0.000 0.806 55 Q CB 2.696 31.500 28.738 0.110 0.000 1.312 55 Q HN 0.639 nan 8.270 nan 0.000 0.431 56 S N 2.526 118.369 115.700 0.239 0.000 2.556 56 S HA 0.473 4.943 4.470 0.001 0.000 0.271 56 S C -0.436 174.215 174.600 0.085 0.000 1.135 56 S CA -0.481 57.810 58.200 0.152 0.000 0.858 56 S CB 1.014 64.192 63.200 -0.036 0.000 1.114 56 S HN 0.681 nan 8.310 nan 0.000 0.468 57 N N 1.555 120.287 118.700 0.053 0.000 2.336 57 N HA 0.123 4.863 4.740 0.001 0.000 0.189 57 N C -0.658 174.780 175.510 -0.121 0.000 1.113 57 N CA 0.340 53.341 53.050 -0.082 0.000 0.858 57 N CB 0.019 38.397 38.487 -0.182 0.000 0.970 57 N HN 0.573 nan 8.380 nan 0.000 0.471 58 H N 0.348 119.458 119.070 0.066 0.000 2.511 58 H HA 0.101 4.658 4.556 0.002 0.000 0.328 58 H C 0.780 176.046 175.328 -0.103 0.000 1.044 58 H CA -0.248 55.800 56.048 -0.000 0.000 1.212 58 H CB 2.212 31.903 29.762 -0.118 0.000 1.428 58 H HN 0.185 nan 8.280 nan 0.000 0.483 59 E N 3.132 123.223 120.200 -0.182 0.000 2.085 59 E HA -0.143 4.207 4.350 0.001 0.000 0.194 59 E C 1.892 178.297 176.600 -0.325 0.000 0.994 59 E CA 1.386 57.460 56.400 -0.545 0.000 0.801 59 E CB -0.055 29.144 29.700 -0.835 0.000 0.743 59 E HN 0.888 nan 8.360 nan 0.000 0.453 60 G N 0.364 109.025 108.800 -0.232 0.000 2.448 60 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 60 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 60 G C 1.382 176.099 174.900 -0.306 0.000 1.135 60 G CA 0.638 45.599 45.100 -0.232 0.000 0.784 60 G HN 0.383 nan 8.290 nan 0.000 0.543 61 E N 0.014 119.999 120.200 -0.359 0.000 2.107 61 E HA 0.015 4.365 4.350 0.001 0.000 0.191 61 E C 2.356 178.466 176.600 -0.816 0.000 0.982 61 E CA 0.223 56.237 56.400 -0.643 0.000 0.809 61 E CB -0.162 29.123 29.700 -0.690 0.000 0.756 61 E HN 0.425 nan 8.360 nan 0.000 0.459 62 L N 0.256 121.184 121.223 -0.492 0.000 2.083 62 L HA -0.154 4.186 4.340 0.001 0.000 0.209 62 L C 2.436 179.170 176.870 -0.228 0.000 1.083 62 L CA 0.555 55.226 54.840 -0.280 0.000 0.752 62 L CB -0.230 41.760 42.059 -0.115 0.000 0.899 62 L HN 0.111 nan 8.230 nan 0.000 0.433 63 V N -0.358 119.374 119.914 -0.303 0.000 2.358 63 V HA -0.276 3.845 4.120 0.001 0.000 0.246 63 V C 2.123 177.904 176.094 -0.521 0.000 1.047 63 V CA 1.817 63.893 62.300 -0.373 0.000 1.035 63 V CB -0.460 31.147 31.823 -0.359 0.000 0.658 63 V HN 0.422 nan 8.190 nan 0.000 0.452 64 D N -0.902 119.256 120.400 -0.403 0.000 2.123 64 D HA -0.191 4.449 4.640 0.001 0.000 0.196 64 D C 1.956 178.254 176.300 -0.003 0.000 0.992 64 D CA 1.265 55.120 54.000 -0.242 0.000 0.833 64 D CB -0.241 40.447 40.800 -0.187 0.000 0.954 64 D HN 0.511 nan 8.370 nan 0.000 0.455 65 W N 0.979 122.201 121.300 -0.131 0.000 2.402 65 W HA 0.058 4.719 4.660 0.002 0.000 0.286 65 W C 2.342 178.796 176.519 -0.110 0.000 1.221 65 W CA -0.146 57.140 57.345 -0.099 0.000 1.257 65 W CB -1.049 28.353 29.460 -0.096 0.000 1.120 65 W HN 0.024 nan 8.180 nan 0.000 0.551 66 I N -0.901 119.715 120.570 0.077 0.000 2.286 66 I HA -0.319 3.852 4.170 0.001 0.000 0.248 66 I C 2.298 178.496 176.117 0.135 0.000 1.115 66 I CA 1.499 62.827 61.300 0.046 0.000 1.392 66 I CB -0.596 37.403 38.000 -0.001 0.000 1.065 66 I HN 0.035 nan 8.210 nan 0.000 0.418 67 H N -0.397 118.705 119.070 0.053 0.000 2.387 67 H HA -0.203 4.353 4.556 -0.000 0.000 0.299 67 H C 2.181 177.547 175.328 0.063 0.000 1.090 67 H CA 1.200 57.276 56.048 0.046 0.000 1.332 67 H CB 0.116 29.900 29.762 0.037 0.000 1.386 67 H HN 0.394 nan 8.280 nan 0.000 0.516 68 E N 1.011 121.338 120.200 0.212 0.000 2.072 68 E HA -0.163 4.188 4.350 0.001 0.000 0.191 68 E C 2.419 179.110 176.600 0.151 0.000 0.985 68 E CA 0.759 57.260 56.400 0.168 0.000 0.801 68 E CB -0.031 29.769 29.700 0.167 0.000 0.750 68 E HN 0.448 nan 8.360 nan 0.000 0.452 69 A N 1.310 124.160 122.820 0.051 0.000 1.972 69 A HA -0.184 4.136 4.320 0.001 0.000 0.219 69 A C 2.110 179.776 177.584 0.136 0.000 1.169 69 A CA 1.396 53.440 52.037 0.012 0.000 0.635 69 A CB -0.493 18.424 19.000 -0.139 0.000 0.810 69 A HN 0.204 nan 8.150 nan 0.000 0.446 70 R N -0.671 119.896 120.500 0.111 0.000 2.127 70 R HA -0.093 4.248 4.340 0.001 0.000 0.238 70 R C 1.658 178.012 176.300 0.090 0.000 1.134 70 R CA 1.564 57.719 56.100 0.091 0.000 0.975 70 R CB -0.394 29.948 30.300 0.070 0.000 0.865 70 R HN 0.564 nan 8.270 nan 0.000 0.447 71 L N -0.681 120.608 121.223 0.109 0.000 2.357 71 L HA 0.067 4.407 4.340 0.001 0.000 0.211 71 L C 1.240 178.160 176.870 0.084 0.000 1.075 71 L CA 0.581 55.470 54.840 0.082 0.000 0.830 71 L CB 0.024 42.126 42.059 0.071 0.000 0.996 71 L HN 0.134 nan 8.230 nan 0.000 0.467 72 N N -1.842 116.948 118.700 0.151 0.000 2.159 72 N HA 0.136 4.876 4.740 0.001 0.000 0.217 72 N C -0.364 175.081 175.510 -0.109 0.000 1.223 72 N CA 0.046 53.123 53.050 0.045 0.000 0.896 72 N CB 0.996 39.496 38.487 0.022 0.000 1.064 72 N HN 0.311 nan 8.380 nan 0.000 0.518 73 H N -0.933 118.146 119.070 0.015 0.000 2.855 73 H HA 0.271 4.828 4.556 0.001 0.000 0.363 73 H C 0.916 176.253 175.328 0.015 0.000 1.185 73 H CA -0.936 55.120 56.048 0.013 0.000 1.174 73 H CB 1.240 31.009 29.762 0.011 0.000 1.857 73 H HN 0.061 nan 8.280 nan 0.000 0.565 74 C N -1.038 118.345 119.300 0.138 0.000 2.926 74 C HA 0.770 5.230 4.460 0.001 0.000 0.272 74 C C 0.917 175.950 174.990 0.071 0.000 1.249 74 C CA 0.401 59.465 59.018 0.077 0.000 1.691 74 C CB -0.960 26.809 27.740 0.047 0.000 1.983 74 C HN 0.919 nan 8.230 nan 0.000 0.615 75 G N -0.002 108.850 108.800 0.087 0.000 2.368 75 G HA2 0.540 4.500 3.960 0.001 0.000 0.293 75 G HA3 0.540 4.500 3.960 0.001 0.000 0.293 75 G C -1.938 172.990 174.900 0.046 0.000 1.467 75 G CA -0.641 44.492 45.100 0.055 0.000 0.804 75 G HN 0.245 nan 8.290 nan 0.000 0.535 76 I N 0.374 120.957 120.570 0.023 0.000 2.466 76 I HA 0.451 4.621 4.170 0.001 0.000 0.289 76 I C -0.503 175.616 176.117 0.002 0.000 1.026 76 I CA -1.132 60.170 61.300 0.003 0.000 1.078 76 I CB 2.328 40.323 38.000 -0.008 0.000 1.249 76 I HN 0.213 nan 8.210 nan 0.000 0.429 77 V N 7.267 127.184 119.914 0.005 0.000 2.370 77 V HA 0.477 4.598 4.120 0.001 0.000 0.283 77 V C -0.250 175.824 176.094 -0.033 0.000 1.023 77 V CA -0.492 61.804 62.300 -0.005 0.000 0.857 77 V CB 1.905 33.755 31.823 0.045 0.000 0.985 77 V HN 0.522 nan 8.190 nan 0.000 0.443 78 I N 4.608 125.132 120.570 -0.077 0.000 2.533 78 I HA 0.545 4.715 4.170 0.001 0.000 0.290 78 I C -0.870 175.146 176.117 -0.169 0.000 1.056 78 I CA -0.506 60.743 61.300 -0.084 0.000 1.057 78 I CB 2.020 39.990 38.000 -0.050 0.000 1.240 78 I HN 0.584 nan 8.210 nan 0.000 0.423 79 N N 8.896 127.513 118.700 -0.137 0.000 2.707 79 N HA 0.443 5.183 4.740 0.001 0.000 0.235 79 N C -2.328 173.141 175.510 -0.068 0.000 1.028 79 N CA -2.384 50.557 53.050 -0.183 0.000 0.906 79 N CB 1.458 39.892 38.487 -0.088 0.000 1.131 79 N HN 0.318 nan 8.380 nan 0.000 0.509 80 P HA 0.118 nan 4.420 nan 0.000 0.245 80 P C 0.608 177.929 177.300 0.035 0.000 1.212 80 P CA 0.418 63.537 63.100 0.032 0.000 0.774 80 P CB 0.167 31.897 31.700 0.050 0.000 0.999 81 A N 1.020 123.859 122.820 0.032 0.000 5.476 81 A HA -0.341 3.980 4.320 0.001 0.000 0.327 81 A C 2.099 179.676 177.584 -0.013 0.000 1.778 81 A CA 2.192 54.257 52.037 0.047 0.000 0.721 81 A CB -2.123 16.869 19.000 -0.014 0.000 1.388 81 A HN 0.284 nan 8.150 nan 0.000 0.397 82 A N -2.489 120.287 122.820 -0.072 0.000 1.940 82 A HA -0.021 4.299 4.320 0.001 0.000 0.219 82 A C 1.910 179.503 177.584 0.016 0.000 1.176 82 A CA 2.293 54.328 52.037 -0.004 0.000 0.631 82 A CB -0.857 18.075 19.000 -0.113 0.000 0.814 82 A HN 0.966 nan 8.150 nan 0.000 0.446 83 Y N 0.543 120.853 120.300 0.015 0.000 2.403 83 Y HA -0.183 4.367 4.550 -0.000 0.000 0.291 83 Y C 2.837 178.730 175.900 -0.013 0.000 1.143 83 Y CA 0.406 58.513 58.100 0.012 0.000 1.257 83 Y CB -0.202 38.254 38.460 -0.008 0.000 0.984 83 Y HN 0.313 nan 8.280 nan 0.000 0.550 84 S N -0.593 115.102 115.700 -0.008 0.000 2.392 84 S HA -0.241 4.230 4.470 0.001 0.000 0.232 84 S C 1.295 175.815 174.600 -0.135 0.000 1.041 84 S CA 1.623 59.732 58.200 -0.153 0.000 1.026 84 S CB -0.385 62.572 63.200 -0.404 0.000 0.845 84 S HN 0.594 nan 8.310 nan 0.000 0.465 85 H N 0.121 119.330 119.070 0.232 0.000 2.563 85 H HA 0.176 4.733 4.556 0.001 0.000 0.264 85 H C 2.124 177.671 175.328 0.365 0.000 0.957 85 H CA 1.546 57.735 56.048 0.236 0.000 1.173 85 H CB -0.173 29.724 29.762 0.226 0.000 1.420 85 H HN 0.639 nan 8.280 nan 0.000 0.551 86 T N -3.475 111.349 114.554 0.450 0.000 2.958 86 T HA 0.113 4.463 4.350 0.001 0.000 0.256 86 T C 0.945 175.790 174.700 0.242 0.000 0.983 86 T CA -0.221 62.120 62.100 0.402 0.000 0.924 86 T CB 0.084 69.119 68.868 0.279 0.000 1.136 86 T HN 0.027 nan 8.240 nan 0.000 0.506 87 S N 1.495 117.311 115.700 0.194 0.000 2.415 87 S HA 0.428 4.898 4.470 0.001 0.000 0.313 87 S C 1.113 175.576 174.600 -0.230 0.000 1.067 87 S CA -0.599 57.571 58.200 -0.050 0.000 1.099 87 S CB 0.375 63.530 63.200 -0.076 0.000 0.991 87 S HN 0.240 nan 8.310 nan 0.000 0.491 88 V N 5.404 125.062 119.914 -0.426 0.000 2.809 88 V HA -0.082 4.039 4.120 0.001 0.000 0.256 88 V C 2.568 178.534 176.094 -0.214 0.000 1.080 88 V CA 1.878 63.902 62.300 -0.459 0.000 1.102 88 V CB -1.023 30.530 31.823 -0.450 0.000 0.705 88 V HN 0.900 nan 8.190 nan 0.000 0.475 89 A N 0.137 122.849 122.820 -0.181 0.000 1.933 89 A HA -0.161 4.160 4.320 0.001 0.000 0.218 89 A C 2.157 179.674 177.584 -0.112 0.000 1.175 89 A CA 1.753 53.708 52.037 -0.137 0.000 0.628 89 A CB -0.435 18.469 19.000 -0.160 0.000 0.814 89 A HN 0.502 nan 8.150 nan 0.000 0.444 90 I N -0.800 119.702 120.570 -0.115 0.000 2.439 90 I HA -0.172 3.998 4.170 0.001 0.000 0.251 90 I C 2.374 178.475 176.117 -0.027 0.000 1.139 90 I CA 0.830 62.085 61.300 -0.074 0.000 1.438 90 I CB -0.154 37.811 38.000 -0.058 0.000 1.085 90 I HN 0.430 nan 8.210 nan 0.000 0.427 91 L N 0.852 122.062 121.223 -0.022 0.000 1.994 91 L HA -0.238 4.102 4.340 0.001 0.000 0.208 91 L C 1.901 178.776 176.870 0.009 0.000 1.071 91 L CA 2.093 56.942 54.840 0.014 0.000 0.745 91 L CB -0.827 41.249 42.059 0.029 0.000 0.892 91 L HN 0.139 nan 8.230 nan 0.000 0.431 92 D N -0.097 120.295 120.400 -0.013 0.000 2.178 92 D HA -0.122 4.518 4.640 0.001 0.000 0.201 92 D C 2.168 178.492 176.300 0.039 0.000 0.980 92 D CA 1.385 55.389 54.000 0.006 0.000 0.842 92 D CB -0.118 40.677 40.800 -0.008 0.000 0.948 92 D HN 0.551 nan 8.370 nan 0.000 0.472 93 A N 0.464 123.310 122.820 0.043 0.000 1.873 93 A HA -0.084 4.236 4.320 0.001 0.000 0.215 93 A C 2.332 179.971 177.584 0.092 0.000 1.186 93 A CA 0.737 52.839 52.037 0.109 0.000 0.616 93 A CB -0.724 18.290 19.000 0.022 0.000 0.823 93 A HN 0.213 nan 8.150 nan 0.000 0.442 94 L N -0.360 120.893 121.223 0.049 0.000 2.191 94 L HA -0.194 4.146 4.340 0.001 0.000 0.212 94 L C 2.053 178.948 176.870 0.043 0.000 1.103 94 L CA 1.366 56.233 54.840 0.044 0.000 0.769 94 L CB -0.632 41.446 42.059 0.032 0.000 0.908 94 L HN 0.489 nan 8.230 nan 0.000 0.438 95 N N -0.915 117.809 118.700 0.040 0.000 2.453 95 N HA -0.138 4.602 4.740 0.001 0.000 0.183 95 N C 1.652 177.180 175.510 0.030 0.000 1.041 95 N CA 1.287 54.357 53.050 0.033 0.000 0.900 95 N CB 0.111 38.616 38.487 0.029 0.000 0.961 95 N HN 0.436 nan 8.380 nan 0.000 0.443 96 T N -2.725 111.852 114.554 0.038 0.000 3.067 96 T HA 0.045 4.395 4.350 0.001 0.000 0.261 96 T C 1.082 175.796 174.700 0.024 0.000 1.110 96 T CA 0.127 62.240 62.100 0.021 0.000 1.113 96 T CB -0.415 68.456 68.868 0.006 0.000 0.917 96 T HN 0.087 nan 8.240 nan 0.000 0.499 97 C N 3.907 123.231 119.300 0.040 0.000 3.247 97 C HA 0.243 4.703 4.460 0.001 0.000 0.573 97 C C 0.337 175.345 174.990 0.029 0.000 1.106 97 C CA -1.556 57.486 59.018 0.039 0.000 1.209 97 C CB -2.306 25.462 27.740 0.046 0.000 1.460 97 C HN 0.478 nan 8.230 nan 0.000 0.634 98 D N 1.137 121.550 120.400 0.022 0.000 2.472 98 D HA 0.263 4.904 4.640 0.001 0.000 0.248 98 D C 1.278 177.589 176.300 0.019 0.000 1.174 98 D CA 1.685 55.696 54.000 0.018 0.000 0.883 98 D CB 0.772 41.579 40.800 0.012 0.000 1.149 98 D HN 0.760 nan 8.370 nan 0.000 0.488 99 G N 1.936 110.747 108.800 0.018 0.000 2.225 99 G HA2 -0.297 3.663 3.960 0.001 0.000 0.254 99 G HA3 -0.297 3.663 3.960 0.001 0.000 0.254 99 G C 0.274 175.186 174.900 0.020 0.000 0.988 99 G CA -0.099 45.011 45.100 0.017 0.000 0.625 99 G HN 0.477 nan 8.290 nan 0.000 0.527 100 L N 2.990 124.228 121.223 0.025 0.000 2.319 100 L HA 0.606 4.946 4.340 0.001 0.000 0.280 100 L C -1.855 175.030 176.870 0.024 0.000 1.099 100 L CA -1.989 52.868 54.840 0.029 0.000 0.828 100 L CB 0.625 42.706 42.059 0.037 0.000 1.150 100 L HN -0.055 nan 8.230 nan 0.000 0.442 101 P HA 0.181 nan 4.420 nan 0.000 0.276 101 P C -1.280 176.030 177.300 0.017 0.000 1.243 101 P CA -0.105 63.005 63.100 0.017 0.000 0.768 101 P CB 0.914 32.622 31.700 0.014 0.000 0.856 102 V N 4.862 124.784 119.914 0.012 0.000 2.540 102 V HA 0.386 4.506 4.120 0.001 0.000 0.302 102 V C -0.049 176.045 176.094 0.001 0.000 1.035 102 V CA -0.655 61.649 62.300 0.007 0.000 0.873 102 V CB 2.349 34.178 31.823 0.010 0.000 0.992 102 V HN 0.210 nan 8.190 nan 0.000 0.428 103 V N 3.803 123.711 119.914 -0.009 0.000 2.487 103 V HA 0.438 4.559 4.120 0.001 0.000 0.298 103 V C -0.117 175.945 176.094 -0.054 0.000 1.028 103 V CA -0.661 61.628 62.300 -0.018 0.000 0.860 103 V CB 1.894 33.712 31.823 -0.008 0.000 0.991 103 V HN 0.963 nan 8.190 nan 0.000 0.427 104 E N 3.480 123.643 120.200 -0.062 0.000 2.227 104 E HA 0.614 4.964 4.350 0.001 0.000 0.282 104 E C -1.511 174.962 176.600 -0.210 0.000 1.015 104 E CA -0.343 55.977 56.400 -0.133 0.000 0.823 104 E CB 1.730 31.390 29.700 -0.066 0.000 1.081 104 E HN 0.480 nan 8.360 nan 0.000 0.396 105 V N 5.129 124.807 119.914 -0.394 0.000 2.656 105 V HA 0.345 4.465 4.120 0.001 0.000 0.307 105 V C -0.777 174.937 176.094 -0.634 0.000 1.051 105 V CA -0.802 61.236 62.300 -0.437 0.000 0.893 105 V CB 1.911 33.379 31.823 -0.591 0.000 0.999 105 V HN 0.712 nan 8.190 nan 0.000 0.426 106 H N 4.293 123.306 119.070 -0.095 0.000 2.689 106 H HA 0.484 5.041 4.556 0.001 0.000 0.346 106 H C 0.651 175.978 175.328 -0.003 0.000 1.037 106 H CA -0.501 55.531 56.048 -0.028 0.000 1.234 106 H CB 2.512 32.270 29.762 -0.008 0.000 1.572 106 H HN 0.488 nan 8.280 nan 0.000 0.524 107 I N 1.277 121.947 120.570 0.167 0.000 2.142 107 I HA -0.201 3.970 4.170 0.001 0.000 0.240 107 I C 1.387 177.551 176.117 0.079 0.000 1.078 107 I CA 1.075 62.469 61.300 0.156 0.000 1.343 107 I CB 0.057 38.224 38.000 0.278 0.000 1.046 107 I HN 0.427 nan 8.210 nan 0.000 0.405 108 S N 0.946 116.662 115.700 0.027 0.000 2.632 108 S HA 0.132 4.603 4.470 0.001 0.000 0.267 108 S C 0.104 174.681 174.600 -0.038 0.000 1.276 108 S CA -0.726 57.418 58.200 -0.094 0.000 0.998 108 S CB 1.119 64.153 63.200 -0.276 0.000 0.953 108 S HN 0.242 nan 8.310 nan 0.000 0.547 109 N N 1.238 119.901 118.700 -0.061 0.000 2.521 109 N HA 0.155 4.896 4.740 0.001 0.000 0.236 109 N C 1.060 176.497 175.510 -0.122 0.000 1.067 109 N CA -0.909 52.118 53.050 -0.038 0.000 0.939 109 N CB -0.247 38.239 38.487 -0.001 0.000 1.201 109 N HN 0.777 nan 8.380 nan 0.000 0.511 110 I N 0.205 120.633 120.570 -0.238 0.000 2.530 110 I HA -0.174 3.996 4.170 0.001 0.000 0.257 110 I C 0.901 176.793 176.117 -0.375 0.000 1.179 110 I CA 1.082 62.181 61.300 -0.334 0.000 1.440 110 I CB -0.316 37.406 38.000 -0.463 0.000 1.087 110 I HN 0.361 nan 8.210 nan 0.000 0.440 111 H N 1.457 120.406 119.070 -0.203 0.000 2.555 111 H HA 0.081 4.637 4.556 0.001 0.000 0.269 111 H C 1.168 176.267 175.328 -0.380 0.000 0.988 111 H CA 0.791 56.580 56.048 -0.432 0.000 1.178 111 H CB 0.053 29.626 29.762 -0.315 0.000 1.373 111 H HN 0.663 nan 8.280 nan 0.000 0.588 112 Q N 0.211 119.953 119.800 -0.096 0.000 2.219 112 Q HA 0.177 4.517 4.340 0.001 0.000 0.209 112 Q C 0.594 176.586 176.000 -0.015 0.000 0.854 112 Q CA -0.092 55.685 55.803 -0.043 0.000 0.960 112 Q CB 1.171 29.884 28.738 -0.041 0.000 1.116 112 Q HN 0.325 nan 8.270 nan 0.000 0.500 113 R N 0.368 120.868 120.500 0.000 0.000 3.107 113 R HA 0.303 4.644 4.340 0.001 0.000 0.220 113 R C -0.372 175.869 176.300 -0.100 0.000 1.602 113 R CA -0.889 55.169 56.100 -0.071 0.000 1.005 113 R CB 0.471 30.681 30.300 -0.150 0.000 2.057 113 R HN 0.000 nan 8.270 nan 0.000 0.531 114 E N 1.711 121.695 120.200 -0.359 0.000 2.437 114 E HA -0.034 4.317 4.350 0.001 0.000 0.263 114 E C -1.887 174.175 176.600 -0.896 0.000 1.030 114 E CA -0.752 55.291 56.400 -0.594 0.000 0.934 114 E CB 0.180 29.331 29.700 -0.916 0.000 0.943 114 E HN 0.247 nan 8.360 nan 0.000 0.444 115 P HA -0.196 nan 4.420 nan 0.000 0.217 115 P C 0.684 177.560 177.300 -0.707 0.000 1.148 115 P CA 1.131 63.598 63.100 -1.055 0.000 0.828 115 P CB -0.025 31.409 31.700 -0.444 0.000 0.783 116 F N -1.170 118.563 119.950 -0.361 0.000 2.502 116 F HA 0.081 4.609 4.527 0.000 0.000 0.298 116 F C 1.699 177.256 175.800 -0.405 0.000 1.111 116 F CA 0.491 58.332 58.000 -0.265 0.000 1.445 116 F CB -1.210 37.687 39.000 -0.171 0.000 1.081 116 F HN -0.236 nan 8.300 nan 0.000 0.558 117 R N -0.171 119.811 120.500 -0.864 0.000 2.299 117 R HA 0.054 4.395 4.340 0.001 0.000 0.197 117 R C 1.479 177.578 176.300 -0.335 0.000 0.971 117 R CA 0.620 56.173 56.100 -0.912 0.000 1.030 117 R CB -0.702 29.180 30.300 -0.698 0.000 0.932 117 R HN 0.548 nan 8.270 nan 0.000 0.477 118 H N -1.047 117.849 119.070 -0.290 0.000 2.457 118 H HA -0.053 4.504 4.556 0.000 0.000 0.294 118 H C 0.655 175.974 175.328 -0.014 0.000 1.064 118 H CA 0.373 56.335 56.048 -0.144 0.000 1.330 118 H CB 0.175 29.914 29.762 -0.038 0.000 1.395 118 H HN 0.134 nan 8.280 nan 0.000 0.541 119 H N 0.519 119.626 119.070 0.062 0.000 2.457 119 H HA 0.309 4.866 4.556 0.001 0.000 0.335 119 H C -1.024 174.364 175.328 0.100 0.000 1.115 119 H CA -0.310 55.762 56.048 0.041 0.000 1.219 119 H CB 1.896 31.629 29.762 -0.047 0.000 1.471 119 H HN 0.022 nan 8.280 nan 0.000 0.491 120 S N 4.380 119.665 115.700 -0.692 0.000 2.561 120 S HA 0.203 4.673 4.470 0.001 0.000 0.303 120 S C 0.140 174.363 174.600 -0.627 0.000 1.110 120 S CA -0.630 57.279 58.200 -0.485 0.000 1.034 120 S CB 0.579 63.684 63.200 -0.158 0.000 1.010 120 S HN 0.647 nan 8.310 nan 0.000 0.482 121 Y N 3.114 123.266 120.300 -0.245 0.000 2.352 121 Y HA -0.071 4.479 4.550 0.001 0.000 0.292 121 Y C 2.258 178.137 175.900 -0.035 0.000 1.136 121 Y CA 1.038 59.104 58.100 -0.058 0.000 1.227 121 Y CB 0.083 38.582 38.460 0.065 0.000 0.991 121 Y HN 0.590 nan 8.280 nan 0.000 0.545 122 V N -1.388 118.593 119.914 0.112 0.000 2.626 122 V HA -0.241 3.879 4.120 0.001 0.000 0.252 122 V C 2.054 178.176 176.094 0.047 0.000 1.067 122 V CA 1.854 64.198 62.300 0.074 0.000 1.081 122 V CB -0.560 31.296 31.823 0.053 0.000 0.686 122 V HN 0.309 nan 8.190 nan 0.000 0.468 123 S N -0.396 115.317 115.700 0.021 0.000 2.442 123 S HA -0.240 4.230 4.470 0.001 0.000 0.236 123 S C 1.939 176.558 174.600 0.031 0.000 1.007 123 S CA 1.186 59.400 58.200 0.023 0.000 0.965 123 S CB -0.255 62.947 63.200 0.003 0.000 0.773 123 S HN 0.689 nan 8.310 nan 0.000 0.504 124 Q N 0.222 120.048 119.800 0.045 0.000 2.167 124 Q HA -0.064 4.276 4.340 0.001 0.000 0.202 124 Q C 2.293 178.326 176.000 0.055 0.000 0.970 124 Q CA 1.117 56.958 55.803 0.064 0.000 0.855 124 Q CB -0.044 28.757 28.738 0.104 0.000 0.911 124 Q HN 0.260 nan 8.270 nan 0.000 0.438 125 R N 0.607 121.139 120.500 0.053 0.000 2.195 125 R HA 0.211 4.551 4.340 0.001 0.000 0.197 125 R C 0.008 176.327 176.300 0.031 0.000 0.990 125 R CA 0.666 56.791 56.100 0.042 0.000 1.048 125 R CB -0.134 30.192 30.300 0.044 0.000 0.997 125 R HN 0.086 nan 8.270 nan 0.000 0.502 126 A N 1.398 124.235 122.820 0.029 0.000 2.531 126 A HA 0.027 4.348 4.320 0.001 0.000 0.236 126 A C 0.232 177.827 177.584 0.018 0.000 1.062 126 A CA 0.365 52.414 52.037 0.020 0.000 0.760 126 A CB 0.115 19.125 19.000 0.016 0.000 0.995 126 A HN 0.506 nan 8.150 nan 0.000 0.501 127 D N 1.610 122.018 120.400 0.013 0.000 2.117 127 D HA 0.015 4.656 4.640 0.001 0.000 0.198 127 D C 0.984 177.290 176.300 0.009 0.000 0.982 127 D CA 1.931 55.938 54.000 0.011 0.000 0.828 127 D CB 0.080 40.884 40.800 0.008 0.000 0.967 127 D HN 0.678 nan 8.370 nan 0.000 0.464 128 G N -0.341 108.464 108.800 0.009 0.000 2.612 128 G HA2 0.507 4.467 3.960 0.001 0.000 0.298 128 G HA3 0.507 4.467 3.960 0.001 0.000 0.298 128 G C -1.363 173.546 174.900 0.016 0.000 1.336 128 G CA -0.388 44.718 45.100 0.010 0.000 0.953 128 G HN -0.040 nan 8.290 nan 0.000 0.482 129 V N 0.748 120.680 119.914 0.029 0.000 2.577 129 V HA 0.570 4.691 4.120 0.001 0.000 0.303 129 V C -0.522 175.613 176.094 0.067 0.000 1.042 129 V CA -0.709 61.623 62.300 0.052 0.000 0.872 129 V CB 1.662 33.534 31.823 0.082 0.000 0.998 129 V HN 0.599 nan 8.190 nan 0.000 0.423 130 V N 3.662 123.617 119.914 0.068 0.000 2.487 130 V HA 0.916 5.036 4.120 0.001 0.000 0.298 130 V C 0.126 176.293 176.094 0.122 0.000 1.028 130 V CA -0.333 62.025 62.300 0.096 0.000 0.860 130 V CB 1.705 33.594 31.823 0.110 0.000 0.991 130 V HN 1.049 nan 8.190 nan 0.000 0.427 131 A N 3.026 125.935 122.820 0.148 0.000 2.449 131 A HA 0.794 5.114 4.320 0.001 0.000 0.302 131 A C 0.770 178.425 177.584 0.118 0.000 1.048 131 A CA -0.008 52.124 52.037 0.158 0.000 0.708 131 A CB 1.618 20.721 19.000 0.172 0.000 1.274 131 A HN 2.049 nan 8.150 nan 0.000 0.410 132 G N -0.204 108.651 108.800 0.092 0.000 2.155 132 G HA2 -0.266 3.694 3.960 0.001 0.000 0.257 132 G HA3 -0.266 3.694 3.960 0.001 0.000 0.257 132 G C 0.688 175.630 174.900 0.069 0.000 0.983 132 G CA 0.540 45.676 45.100 0.060 0.000 0.676 132 G HN 1.264 nan 8.290 nan 0.000 0.528 133 C N 1.321 120.675 119.300 0.090 0.000 2.480 133 C HA 0.587 5.047 4.460 0.001 0.000 0.317 133 C C 2.080 177.090 174.990 0.033 0.000 1.300 133 C CA 0.280 59.353 59.018 0.092 0.000 1.706 133 C CB -1.625 26.222 27.740 0.180 0.000 1.840 133 C HN 1.855 nan 8.230 nan 0.000 0.596 134 G N 1.328 110.156 108.800 0.046 0.000 2.598 134 G HA2 -0.268 3.692 3.960 0.001 0.000 0.269 134 G HA3 -0.268 3.692 3.960 0.001 0.000 0.269 134 G C 0.797 175.749 174.900 0.088 0.000 1.289 134 G CA 0.520 45.655 45.100 0.058 0.000 0.926 134 G HN 1.009 nan 8.290 nan 0.000 0.567 135 V N -1.903 118.076 119.914 0.109 0.000 2.913 135 V HA -0.007 4.114 4.120 0.001 0.000 0.260 135 V C 2.440 178.591 176.094 0.095 0.000 1.098 135 V CA 2.831 65.243 62.300 0.188 0.000 1.121 135 V CB -0.480 31.401 31.823 0.098 0.000 0.714 135 V HN 0.859 nan 8.190 nan 0.000 0.487 136 Q N 1.359 121.118 119.800 -0.068 0.000 2.226 136 Q HA -0.095 4.245 4.340 0.001 0.000 0.204 136 Q C 2.158 177.840 176.000 -0.530 0.000 0.975 136 Q CA 1.823 57.447 55.803 -0.299 0.000 0.866 136 Q CB -0.598 27.925 28.738 -0.359 0.000 0.915 136 Q HN 0.728 nan 8.270 nan 0.000 0.440 137 G N -0.461 108.174 108.800 -0.276 0.000 2.450 137 G HA2 -0.272 3.688 3.960 0.001 0.000 0.220 137 G HA3 -0.272 3.688 3.960 0.001 0.000 0.220 137 G C 0.772 175.599 174.900 -0.121 0.000 1.130 137 G CA 0.778 45.763 45.100 -0.192 0.000 0.760 137 G HN 0.426 nan 8.290 nan 0.000 0.557 138 Y N 0.369 120.623 120.300 -0.076 0.000 2.207 138 Y HA -0.117 4.434 4.550 0.001 0.000 0.287 138 Y C 2.987 178.886 175.900 -0.001 0.000 1.156 138 Y CA 0.971 59.068 58.100 -0.006 0.000 1.182 138 Y CB -0.257 38.223 38.460 0.034 0.000 0.979 138 Y HN 0.075 nan 8.280 nan 0.000 0.521 139 V N -0.643 119.309 119.914 0.064 0.000 2.358 139 V HA -0.296 3.825 4.120 0.001 0.000 0.246 139 V C 2.056 178.256 176.094 0.176 0.000 1.047 139 V CA 1.687 64.025 62.300 0.062 0.000 1.035 139 V CB -0.842 30.958 31.823 -0.039 0.000 0.658 139 V HN 0.392 nan 8.190 nan 0.000 0.452 140 F N 0.994 120.986 119.950 0.069 0.000 2.126 140 F HA -0.158 4.369 4.527 0.001 0.000 0.299 140 F C 2.538 178.350 175.800 0.019 0.000 1.096 140 F CA 0.957 58.979 58.000 0.037 0.000 1.255 140 F CB -0.828 38.185 39.000 0.022 0.000 0.997 140 F HN 0.306 nan 8.300 nan 0.000 0.479 141 G N 0.139 109.058 108.800 0.198 0.000 2.446 141 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 141 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 141 G C 1.654 176.608 174.900 0.089 0.000 1.168 141 G CA 1.155 46.312 45.100 0.096 0.000 0.771 141 G HN 0.225 nan 8.290 nan 0.000 0.551 142 V N 0.416 120.399 119.914 0.115 0.000 2.427 142 V HA -0.114 4.006 4.120 0.001 0.000 0.248 142 V C 2.661 178.778 176.094 0.037 0.000 1.051 142 V CA 2.214 64.569 62.300 0.092 0.000 1.048 142 V CB -0.298 31.602 31.823 0.127 0.000 0.666 142 V HN 0.390 nan 8.190 nan 0.000 0.456 143 E N -0.079 120.161 120.200 0.067 0.000 2.110 143 E HA -0.228 4.123 4.350 0.001 0.000 0.193 143 E C 2.294 178.860 176.600 -0.058 0.000 0.988 143 E CA 1.102 57.493 56.400 -0.015 0.000 0.804 143 E CB -0.146 29.619 29.700 0.109 0.000 0.745 143 E HN 0.423 nan 8.360 nan 0.000 0.458 144 R N 0.244 120.745 120.500 0.002 0.000 2.090 144 R HA -0.036 4.305 4.340 0.001 0.000 0.228 144 R C 1.880 178.163 176.300 -0.030 0.000 1.110 144 R CA 1.045 57.136 56.100 -0.016 0.000 0.973 144 R CB -0.317 29.986 30.300 0.004 0.000 0.869 144 R HN 0.148 nan 8.270 nan 0.000 0.440 145 I N 0.951 121.510 120.570 -0.018 0.000 2.226 145 I HA -0.183 3.987 4.170 0.001 0.000 0.245 145 I C 2.194 178.283 176.117 -0.046 0.000 1.100 145 I CA 1.597 62.888 61.300 -0.016 0.000 1.374 145 I CB -1.406 36.598 38.000 0.008 0.000 1.057 145 I HN 0.327 nan 8.210 nan 0.000 0.413 146 A N 0.697 123.453 122.820 -0.107 0.000 1.972 146 A HA -0.076 4.244 4.320 0.001 0.000 0.219 146 A C 2.499 180.001 177.584 -0.136 0.000 1.169 146 A CA 1.825 53.756 52.037 -0.176 0.000 0.635 146 A CB -0.545 18.163 19.000 -0.486 0.000 0.810 146 A HN 0.426 nan 8.150 nan 0.000 0.446 147 A N -0.856 121.894 122.820 -0.118 0.000 2.021 147 A HA 0.241 4.561 4.320 0.001 0.000 0.216 147 A C 2.057 179.619 177.584 -0.035 0.000 1.163 147 A CA 0.981 52.978 52.037 -0.067 0.000 0.676 147 A CB -0.314 18.653 19.000 -0.055 0.000 0.818 147 A HN 0.436 nan 8.150 nan 0.000 0.453 148 L N -1.195 120.010 121.223 -0.030 0.000 2.162 148 L HA -0.000 4.340 4.340 0.001 0.000 0.205 148 L C 2.948 179.813 176.870 -0.007 0.000 1.086 148 L CA 0.836 55.668 54.840 -0.014 0.000 0.778 148 L CB -0.349 41.705 42.059 -0.008 0.000 0.928 148 L HN 0.400 nan 8.230 nan 0.000 0.446 149 A N 0.367 123.181 122.820 -0.009 0.000 1.968 149 A HA 0.085 4.406 4.320 0.001 0.000 0.217 149 A C 1.632 179.217 177.584 0.001 0.000 1.169 149 A CA 0.876 52.913 52.037 0.000 0.000 0.638 149 A CB -1.040 17.962 19.000 0.004 0.000 0.812 149 A HN 0.352 nan 8.150 nan 0.000 0.446 150 G N 0.000 108.797 108.800 -0.005 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.001 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