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_J 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 0.014 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 0.818 121.328 120.500 0.017 0.000 2.598 2 R HA 0.808 5.149 4.340 0.003 0.000 0.279 2 R C 0.579 176.887 176.300 0.014 0.000 0.984 2 R CA -0.550 55.558 56.100 0.012 0.000 0.999 2 R CB 1.556 31.863 30.300 0.011 0.000 1.114 2 R HN 0.541 nan 8.270 nan 0.000 0.493 3 S N 0.987 116.693 115.700 0.010 0.000 2.722 3 S HA 0.213 4.685 4.470 0.003 0.000 0.292 3 S C 0.922 175.530 174.600 0.014 0.000 1.135 3 S CA -0.760 57.447 58.200 0.012 0.000 1.003 3 S CB 0.935 64.142 63.200 0.012 0.000 1.067 3 S HN 0.481 nan 8.310 nan 0.000 0.546 4 L N 0.796 122.031 121.223 0.019 0.000 2.263 4 L HA -0.002 4.340 4.340 0.003 0.000 0.216 4 L C 2.578 179.462 176.870 0.023 0.000 1.111 4 L CA 2.013 56.869 54.840 0.027 0.000 0.773 4 L CB -1.030 41.052 42.059 0.038 0.000 0.906 4 L HN 0.965 nan 8.230 nan 0.000 0.439 5 A N -1.536 121.294 122.820 0.018 0.000 2.030 5 A HA -0.008 4.313 4.320 0.003 0.000 0.215 5 A C 1.933 179.517 177.584 0.000 0.000 1.164 5 A CA 0.762 52.807 52.037 0.012 0.000 0.697 5 A CB -0.210 18.799 19.000 0.014 0.000 0.827 5 A HN 0.406 nan 8.150 nan 0.000 0.457 6 N N -0.190 118.508 118.700 -0.004 0.000 2.392 6 N HA 0.323 5.064 4.740 0.003 0.000 0.177 6 N C 0.053 175.543 175.510 -0.033 0.000 1.066 6 N CA 1.036 54.077 53.050 -0.015 0.000 0.895 6 N CB 0.547 39.028 38.487 -0.010 0.000 0.988 6 N HN 0.460 nan 8.380 nan 0.000 0.457 7 A N 0.409 123.208 122.820 -0.036 0.000 2.594 7 A HA 0.560 4.882 4.320 0.003 0.000 0.296 7 A C -2.863 174.686 177.584 -0.058 0.000 1.061 7 A CA -1.017 50.973 52.037 -0.078 0.000 0.689 7 A CB 1.560 20.517 19.000 -0.071 0.000 1.280 7 A HN -0.188 nan 8.150 nan 0.000 0.406 8 P HA 0.485 nan 4.420 nan 0.000 0.276 8 P C -0.579 176.784 177.300 0.105 0.000 1.252 8 P CA -0.226 62.871 63.100 -0.004 0.000 0.802 8 P CB 0.533 32.226 31.700 -0.011 0.000 1.035 9 I N 1.281 121.928 120.570 0.128 0.000 2.352 9 I HA 0.232 4.404 4.170 0.003 0.000 0.290 9 I C 1.040 177.260 176.117 0.172 0.000 1.036 9 I CA -0.536 60.850 61.300 0.143 0.000 1.336 9 I CB 0.468 38.530 38.000 0.103 0.000 1.407 9 I HN 0.278 nan 8.210 nan 0.000 0.497 10 M N 8.034 127.710 119.600 0.128 0.000 2.146 10 M HA 0.391 4.872 4.480 0.003 0.000 0.357 10 M C -1.022 175.264 176.300 -0.024 0.000 1.261 10 M CA 0.155 55.445 55.300 -0.017 0.000 1.106 10 M CB 0.449 32.870 32.600 -0.298 0.000 1.612 10 M HN 0.367 nan 8.290 nan 0.000 0.470 11 I N 7.643 128.188 120.570 -0.043 0.000 2.359 11 I HA 0.310 4.481 4.170 0.003 0.000 0.284 11 I C -0.907 175.071 176.117 -0.231 0.000 1.018 11 I CA -0.363 60.891 61.300 -0.076 0.000 1.173 11 I CB 0.577 38.559 38.000 -0.030 0.000 1.326 11 I HN 0.774 nan 8.210 nan 0.000 0.462 12 L N 6.698 127.843 121.223 -0.129 0.000 2.309 12 L HA 0.502 4.843 4.340 0.003 0.000 0.282 12 L C 0.060 176.888 176.870 -0.070 0.000 1.036 12 L CA -0.444 54.345 54.840 -0.085 0.000 0.806 12 L CB 1.341 43.411 42.059 0.019 0.000 1.220 12 L HN 0.528 nan 8.230 nan 0.000 0.429 13 N N 1.669 120.335 118.700 -0.056 0.000 2.296 13 N HA 0.426 5.168 4.740 0.003 0.000 0.294 13 N C -0.217 175.324 175.510 0.052 0.000 1.033 13 N CA -0.309 52.734 53.050 -0.013 0.000 0.839 13 N CB 2.765 41.212 38.487 -0.068 0.000 1.395 13 N HN 0.745 nan 8.380 nan 0.000 0.479 14 G N 1.207 110.035 108.800 0.046 0.000 2.543 14 G HA2 0.442 4.403 3.960 0.003 0.000 0.267 14 G HA3 0.442 4.403 3.960 0.003 0.000 0.267 14 G C -2.578 172.310 174.900 -0.021 0.000 1.406 14 G CA -0.961 44.168 45.100 0.049 0.000 1.048 14 G HN 0.262 nan 8.290 nan 0.000 0.548 15 P HA 0.044 nan 4.420 nan 0.000 0.269 15 P C -0.157 177.062 177.300 -0.136 0.000 1.215 15 P CA 0.093 63.091 63.100 -0.170 0.000 0.780 15 P CB 0.614 32.094 31.700 -0.366 0.000 0.898 16 N N -0.353 118.282 118.700 -0.109 0.000 2.857 16 N HA -0.191 4.550 4.740 0.003 0.000 0.242 16 N C 1.011 176.455 175.510 -0.110 0.000 0.983 16 N CA 0.920 53.906 53.050 -0.106 0.000 0.934 16 N CB -1.633 36.778 38.487 -0.128 0.000 1.115 16 N HN 0.443 nan 8.380 nan 0.000 0.593 17 L N 1.633 122.810 121.223 -0.077 0.000 2.376 17 L HA -0.056 4.285 4.340 0.003 0.000 0.219 17 L C 2.133 178.990 176.870 -0.022 0.000 1.133 17 L CA 0.986 55.791 54.840 -0.058 0.000 0.816 17 L CB -0.380 41.680 42.059 0.003 0.000 0.933 17 L HN 0.324 nan 8.230 nan 0.000 0.449 18 N N 1.144 119.841 118.700 -0.005 0.000 2.348 18 N HA -0.216 4.526 4.740 0.003 0.000 0.185 18 N C 1.375 176.881 175.510 -0.007 0.000 1.019 18 N CA 1.338 54.397 53.050 0.015 0.000 0.880 18 N CB -0.393 38.110 38.487 0.026 0.000 0.965 18 N HN 0.415 nan 8.380 nan 0.000 0.437 19 L N 0.155 121.354 121.223 -0.039 0.000 2.628 19 L HA 0.267 4.608 4.340 0.003 0.000 0.229 19 L C 0.391 177.228 176.870 -0.055 0.000 1.137 19 L CA -0.691 54.123 54.840 -0.043 0.000 0.909 19 L CB -0.202 41.824 42.059 -0.055 0.000 1.137 19 L HN 0.030 nan 8.230 nan 0.000 0.470 20 L N 1.547 122.735 121.223 -0.057 0.000 2.578 20 L HA 0.125 4.466 4.340 0.003 0.000 0.279 20 L C 1.268 178.134 176.870 -0.006 0.000 1.227 20 L CA 1.492 56.307 54.840 -0.042 0.000 0.900 20 L CB 0.261 42.315 42.059 -0.008 0.000 1.144 20 L HN 0.378 nan 8.230 nan 0.000 0.496 21 G N 3.090 111.901 108.800 0.018 0.000 2.141 21 G HA2 -0.286 3.676 3.960 0.003 0.000 0.242 21 G HA3 -0.286 3.676 3.960 0.003 0.000 0.242 21 G C 0.601 175.513 174.900 0.020 0.000 0.982 21 G CA 0.557 45.674 45.100 0.028 0.000 0.662 21 G HN 0.669 nan 8.290 nan 0.000 0.527 22 Q N -0.937 118.871 119.800 0.012 0.000 2.140 22 Q HA 0.217 4.558 4.340 0.003 0.000 0.227 22 Q C 0.813 176.823 176.000 0.016 0.000 0.798 22 Q CA 0.116 55.925 55.803 0.010 0.000 0.987 22 Q CB 1.048 29.786 28.738 -0.001 0.000 1.161 22 Q HN 0.673 nan 8.270 nan 0.000 0.480 23 R N -0.569 119.948 120.500 0.028 0.000 2.634 23 R HA 0.184 4.525 4.340 0.003 0.000 0.263 23 R C -1.334 175.026 176.300 0.101 0.000 1.060 23 R CA -0.502 55.625 56.100 0.044 0.000 0.898 23 R CB 0.499 30.810 30.300 0.019 0.000 1.253 23 R HN 0.052 nan 8.270 nan 0.000 0.461 24 Q N 0.564 120.431 119.800 0.111 0.000 2.443 24 Q HA -0.145 4.196 4.340 0.003 0.000 0.337 24 Q C -1.704 174.403 176.000 0.179 0.000 1.401 24 Q CA 0.640 56.538 55.803 0.158 0.000 0.943 24 Q CB -1.058 27.837 28.738 0.262 0.000 1.177 24 Q HN 0.561 nan 8.270 nan 0.000 0.394 25 P HA -0.234 nan 4.420 nan 0.000 0.216 25 P C 1.346 178.685 177.300 0.065 0.000 1.153 25 P CA 2.150 65.307 63.100 0.096 0.000 0.848 25 P CB -0.006 31.730 31.700 0.059 0.000 0.787 26 E N -0.010 120.213 120.200 0.039 0.000 2.273 26 E HA -0.169 4.183 4.350 0.003 0.000 0.198 26 E C 1.940 178.521 176.600 -0.030 0.000 1.002 26 E CA 1.396 57.801 56.400 0.008 0.000 0.828 26 E CB -1.343 28.359 29.700 0.004 0.000 0.747 26 E HN 0.330 nan 8.360 nan 0.000 0.491 27 I N -2.523 118.017 120.570 -0.050 0.000 2.947 27 I HA 0.062 4.234 4.170 0.003 0.000 0.263 27 I C 1.800 177.709 176.117 -0.346 0.000 1.130 27 I CA 0.519 61.676 61.300 -0.239 0.000 1.448 27 I CB 0.431 38.227 38.000 -0.340 0.000 1.222 27 I HN 0.280 nan 8.210 nan 0.000 0.453 28 Y N 0.853 121.174 120.300 0.034 0.000 2.442 28 Y HA 0.436 4.988 4.550 0.004 0.000 0.250 28 Y C 1.245 177.170 175.900 0.041 0.000 1.113 28 Y CA 0.320 58.448 58.100 0.046 0.000 1.273 28 Y CB 0.450 38.939 38.460 0.049 0.000 1.138 28 Y HN 0.191 nan 8.280 nan 0.000 0.522 29 G N 0.449 109.337 108.800 0.147 0.000 2.728 29 G HA2 -0.215 3.747 3.960 0.003 0.000 0.294 29 G HA3 -0.215 3.747 3.960 0.003 0.000 0.294 29 G C 0.420 175.373 174.900 0.088 0.000 1.342 29 G CA -0.137 45.019 45.100 0.092 0.000 0.866 29 G HN 0.411 nan 8.290 nan 0.000 0.534 30 S N -0.739 114.994 115.700 0.055 0.000 2.578 30 S HA 0.362 4.833 4.470 0.003 0.000 0.231 30 S C 0.071 174.685 174.600 0.025 0.000 0.994 30 S CA 0.455 58.679 58.200 0.039 0.000 0.956 30 S CB 0.523 63.740 63.200 0.028 0.000 0.870 30 S HN 0.642 nan 8.310 nan 0.000 0.494 31 D N 3.554 123.969 120.400 0.026 0.000 2.304 31 D HA 0.336 4.978 4.640 0.003 0.000 0.247 31 D C 0.679 176.980 176.300 0.001 0.000 1.089 31 D CA 0.349 54.351 54.000 0.004 0.000 0.910 31 D CB 1.667 42.465 40.800 -0.003 0.000 1.199 31 D HN 0.445 nan 8.370 nan 0.000 0.426 32 T N -1.351 113.191 114.554 -0.020 0.000 2.897 32 T HA 0.202 4.554 4.350 0.003 0.000 0.278 32 T C 1.187 175.862 174.700 -0.042 0.000 0.981 32 T CA -0.769 61.318 62.100 -0.022 0.000 0.973 32 T CB 0.899 69.751 68.868 -0.026 0.000 1.092 32 T HN 0.090 nan 8.240 nan 0.000 0.543 33 L N 1.056 122.266 121.223 -0.023 0.000 2.093 33 L HA 0.169 4.511 4.340 0.003 0.000 0.208 33 L C 2.803 179.598 176.870 -0.125 0.000 1.085 33 L CA 2.181 57.017 54.840 -0.006 0.000 0.755 33 L CB -1.460 40.650 42.059 0.086 0.000 0.904 33 L HN 0.943 nan 8.230 nan 0.000 0.435 34 A N -1.016 121.732 122.820 -0.119 0.000 1.933 34 A HA -0.208 4.113 4.320 0.003 0.000 0.218 34 A C 1.966 179.423 177.584 -0.212 0.000 1.175 34 A CA 1.792 53.717 52.037 -0.186 0.000 0.628 34 A CB -0.656 18.276 19.000 -0.112 0.000 0.814 34 A HN 0.485 nan 8.150 nan 0.000 0.444 35 D N -0.203 120.107 120.400 -0.150 0.000 2.144 35 D HA -0.100 4.541 4.640 0.003 0.000 0.199 35 D C 2.063 178.252 176.300 -0.185 0.000 0.984 35 D CA 1.424 55.343 54.000 -0.135 0.000 0.834 35 D CB -0.328 40.422 40.800 -0.084 0.000 0.955 35 D HN 0.259 nan 8.370 nan 0.000 0.465 36 V N 1.059 120.834 119.914 -0.233 0.000 2.307 36 V HA -0.202 3.919 4.120 0.003 0.000 0.245 36 V C 2.499 178.343 176.094 -0.416 0.000 1.045 36 V CA 1.688 63.810 62.300 -0.296 0.000 1.024 36 V CB -0.478 31.133 31.823 -0.354 0.000 0.651 36 V HN 0.200 nan 8.190 nan 0.000 0.449 37 E N 0.577 120.328 120.200 -0.748 0.000 2.097 37 E HA -0.269 4.082 4.350 0.003 0.000 0.196 37 E C 2.175 178.512 176.600 -0.439 0.000 1.000 37 E CA 1.596 57.372 56.400 -1.041 0.000 0.804 37 E CB -0.257 28.665 29.700 -1.296 0.000 0.740 37 E HN 0.558 nan 8.360 nan 0.000 0.454 38 A N 0.880 123.514 122.820 -0.311 0.000 1.933 38 A HA -0.133 4.189 4.320 0.003 0.000 0.218 38 A C 2.201 179.711 177.584 -0.124 0.000 1.175 38 A CA 1.066 52.997 52.037 -0.178 0.000 0.628 38 A CB -0.560 18.357 19.000 -0.138 0.000 0.814 38 A HN 0.338 nan 8.150 nan 0.000 0.444 39 L N -0.952 120.195 121.223 -0.125 0.000 2.093 39 L HA -0.231 4.111 4.340 0.003 0.000 0.208 39 L C 2.664 179.517 176.870 -0.028 0.000 1.085 39 L CA 1.204 56.006 54.840 -0.064 0.000 0.755 39 L CB -0.558 41.466 42.059 -0.058 0.000 0.904 39 L HN 0.495 nan 8.230 nan 0.000 0.435 40 C N -1.269 118.009 119.300 -0.037 0.000 2.446 40 C HA -0.107 4.354 4.460 0.003 0.000 0.277 40 C C 2.803 177.814 174.990 0.036 0.000 1.275 40 C CA 0.243 59.288 59.018 0.046 0.000 1.727 40 C CB -0.453 27.360 27.740 0.120 0.000 2.010 40 C HN 0.328 nan 8.230 nan 0.000 0.486 41 V N 1.245 121.149 119.914 -0.017 0.000 2.343 41 V HA -0.250 3.871 4.120 0.003 0.000 0.247 41 V C 2.518 178.617 176.094 0.008 0.000 1.051 41 V CA 2.298 64.594 62.300 -0.008 0.000 1.036 41 V CB -0.613 31.182 31.823 -0.046 0.000 0.654 41 V HN 0.598 nan 8.190 nan 0.000 0.451 42 K N 0.281 120.679 120.400 -0.002 0.000 2.025 42 K HA -0.138 4.184 4.320 0.003 0.000 0.207 42 K C 2.181 178.798 176.600 0.029 0.000 1.049 42 K CA 1.561 57.850 56.287 0.004 0.000 0.933 42 K CB -0.424 32.071 32.500 -0.008 0.000 0.714 42 K HN 0.390 nan 8.250 nan 0.000 0.438 43 A N 0.880 123.733 122.820 0.056 0.000 1.908 43 A HA -0.116 4.206 4.320 0.003 0.000 0.218 43 A C 2.335 180.016 177.584 0.160 0.000 1.181 43 A CA 1.998 54.100 52.037 0.109 0.000 0.627 43 A CB -0.925 18.152 19.000 0.128 0.000 0.818 43 A HN 0.501 nan 8.150 nan 0.000 0.445 44 A N -0.497 122.401 122.820 0.129 0.000 1.968 44 A HA 0.294 4.615 4.320 0.003 0.000 0.217 44 A C 2.419 180.074 177.584 0.119 0.000 1.169 44 A CA 1.654 53.780 52.037 0.149 0.000 0.638 44 A CB -0.792 18.271 19.000 0.105 0.000 0.812 44 A HN 0.998 nan 8.150 nan 0.000 0.446 45 A N -0.015 122.843 122.820 0.062 0.000 1.969 45 A HA 0.221 4.543 4.320 0.003 0.000 0.218 45 A C 2.385 179.968 177.584 -0.001 0.000 1.169 45 A CA 1.656 53.711 52.037 0.029 0.000 0.635 45 A CB -0.840 18.165 19.000 0.008 0.000 0.810 45 A HN 1.028 nan 8.150 nan 0.000 0.445 46 A N -1.403 121.393 122.820 -0.040 0.000 2.076 46 A HA -0.171 4.151 4.320 0.003 0.000 0.220 46 A C 1.745 179.158 177.584 -0.285 0.000 1.160 46 A CA 1.446 53.381 52.037 -0.170 0.000 0.653 46 A CB -0.694 18.160 19.000 -0.244 0.000 0.801 46 A HN 0.686 nan 8.150 nan 0.000 0.455 47 H N -2.004 117.080 119.070 0.023 0.000 2.652 47 H HA 0.289 4.846 4.556 0.003 0.000 0.274 47 H C 1.446 176.785 175.328 0.018 0.000 1.021 47 H CA 0.603 56.665 56.048 0.022 0.000 1.187 47 H CB 0.439 30.218 29.762 0.029 0.000 1.505 47 H HN 0.619 nan 8.280 nan 0.000 0.530 48 G N 0.758 109.611 108.800 0.088 0.000 2.131 48 G HA2 -0.198 3.764 3.960 0.003 0.000 0.223 48 G HA3 -0.198 3.764 3.960 0.003 0.000 0.223 48 G C 0.554 175.490 174.900 0.059 0.000 0.990 48 G CA 0.072 45.206 45.100 0.057 0.000 0.671 48 G HN 0.711 nan 8.290 nan 0.000 0.521 49 G N -1.235 107.611 108.800 0.077 0.000 2.932 49 G HA2 0.977 4.939 3.960 0.003 0.000 0.283 49 G HA3 0.977 4.939 3.960 0.003 0.000 0.283 49 G C -0.088 174.842 174.900 0.050 0.000 1.336 49 G CA 0.573 45.709 45.100 0.060 0.000 1.056 49 G HN 1.295 nan 8.290 nan 0.000 0.522 50 T N -3.018 111.561 114.554 0.042 0.000 2.887 50 T HA 0.751 5.103 4.350 0.003 0.000 0.292 50 T C -0.421 174.314 174.700 0.058 0.000 1.087 50 T CA -0.390 61.733 62.100 0.038 0.000 1.009 50 T CB 1.381 70.259 68.868 0.017 0.000 1.203 50 T HN 1.570 nan 8.240 nan 0.000 0.518 51 V N -1.683 118.270 119.914 0.065 0.000 3.040 51 V HA 0.853 4.975 4.120 0.003 0.000 0.312 51 V C -1.741 174.415 176.094 0.103 0.000 1.115 51 V CA -0.858 61.503 62.300 0.103 0.000 0.998 51 V CB 2.028 33.932 31.823 0.135 0.000 1.042 51 V HN 1.033 nan 8.190 nan 0.000 0.433 52 D N 2.243 122.722 120.400 0.133 0.000 2.469 52 D HA 0.389 5.031 4.640 0.003 0.000 0.251 52 D C -1.653 174.700 176.300 0.089 0.000 1.173 52 D CA -0.210 53.852 54.000 0.104 0.000 0.882 52 D CB 1.363 42.262 40.800 0.165 0.000 1.129 52 D HN 0.585 nan 8.370 nan 0.000 0.549 53 F N 4.151 124.064 119.950 -0.061 0.000 2.411 53 F HA 0.515 5.044 4.527 0.002 0.000 0.352 53 F C -0.100 175.635 175.800 -0.109 0.000 1.123 53 F CA -0.431 57.532 58.000 -0.061 0.000 1.044 53 F CB 0.649 39.620 39.000 -0.049 0.000 1.135 53 F HN 0.164 nan 8.300 nan 0.000 0.461 54 R N 4.025 124.326 120.500 -0.333 0.000 2.795 54 R HA 0.452 4.794 4.340 0.003 0.000 0.275 54 R C -1.502 174.728 176.300 -0.117 0.000 0.981 54 R CA -1.226 54.724 56.100 -0.250 0.000 0.917 54 R CB 2.321 32.254 30.300 -0.611 0.000 1.202 54 R HN 0.474 nan 8.270 nan 0.000 0.469 55 Q N 1.487 121.363 119.800 0.126 0.000 2.305 55 Q HA 0.459 4.800 4.340 0.003 0.000 0.271 55 Q C -1.696 174.501 176.000 0.329 0.000 1.046 55 Q CA -0.224 55.688 55.803 0.182 0.000 0.798 55 Q CB 2.622 31.431 28.738 0.119 0.000 1.286 55 Q HN 0.644 nan 8.270 nan 0.000 0.435 56 S N 2.725 118.572 115.700 0.245 0.000 2.556 56 S HA 0.494 4.966 4.470 0.003 0.000 0.271 56 S C -0.425 174.233 174.600 0.096 0.000 1.135 56 S CA -0.477 57.816 58.200 0.154 0.000 0.858 56 S CB 0.986 64.155 63.200 -0.052 0.000 1.114 56 S HN 0.671 nan 8.310 nan 0.000 0.468 57 N N 1.493 120.235 118.700 0.069 0.000 2.280 57 N HA 0.129 4.871 4.740 0.003 0.000 0.192 57 N C -0.661 174.786 175.510 -0.104 0.000 1.109 57 N CA 0.296 53.310 53.050 -0.061 0.000 0.855 57 N CB 0.047 38.433 38.487 -0.168 0.000 0.974 57 N HN 0.580 nan 8.380 nan 0.000 0.482 58 H N 0.475 119.578 119.070 0.054 0.000 2.504 58 H HA 0.103 4.660 4.556 0.002 0.000 0.322 58 H C 0.820 176.066 175.328 -0.136 0.000 1.055 58 H CA -0.228 55.806 56.048 -0.023 0.000 1.231 58 H CB 2.230 31.913 29.762 -0.132 0.000 1.417 58 H HN 0.192 nan 8.280 nan 0.000 0.472 59 E N 3.277 123.339 120.200 -0.229 0.000 2.070 59 E HA -0.157 4.194 4.350 0.003 0.000 0.197 59 E C 1.988 178.382 176.600 -0.343 0.000 1.004 59 E CA 1.443 57.490 56.400 -0.587 0.000 0.805 59 E CB -0.121 29.059 29.700 -0.867 0.000 0.744 59 E HN 0.897 nan 8.360 nan 0.000 0.451 60 G N 0.460 109.111 108.800 -0.249 0.000 2.432 60 G HA2 -0.306 3.656 3.960 0.003 0.000 0.219 60 G HA3 -0.306 3.656 3.960 0.003 0.000 0.219 60 G C 1.412 176.123 174.900 -0.314 0.000 1.135 60 G CA 0.845 45.803 45.100 -0.237 0.000 0.767 60 G HN 0.423 nan 8.290 nan 0.000 0.550 61 E N -0.083 119.894 120.200 -0.372 0.000 2.107 61 E HA 0.026 4.378 4.350 0.003 0.000 0.191 61 E C 2.419 178.511 176.600 -0.846 0.000 0.982 61 E CA 0.167 56.169 56.400 -0.664 0.000 0.809 61 E CB -0.171 29.092 29.700 -0.729 0.000 0.756 61 E HN 0.432 nan 8.360 nan 0.000 0.459 62 L N 0.287 121.198 121.223 -0.520 0.000 2.083 62 L HA -0.170 4.172 4.340 0.003 0.000 0.209 62 L C 2.471 179.199 176.870 -0.236 0.000 1.083 62 L CA 0.680 55.349 54.840 -0.286 0.000 0.752 62 L CB -0.310 41.680 42.059 -0.116 0.000 0.899 62 L HN 0.118 nan 8.230 nan 0.000 0.433 63 V N -0.267 119.462 119.914 -0.308 0.000 2.295 63 V HA -0.294 3.827 4.120 0.003 0.000 0.246 63 V C 2.144 177.925 176.094 -0.522 0.000 1.049 63 V CA 1.907 63.984 62.300 -0.372 0.000 1.024 63 V CB -0.496 31.113 31.823 -0.357 0.000 0.648 63 V HN 0.431 nan 8.190 nan 0.000 0.447 64 D N -0.941 119.210 120.400 -0.416 0.000 2.123 64 D HA -0.198 4.443 4.640 0.003 0.000 0.196 64 D C 1.931 178.226 176.300 -0.007 0.000 0.992 64 D CA 1.271 55.118 54.000 -0.256 0.000 0.833 64 D CB -0.256 40.428 40.800 -0.192 0.000 0.954 64 D HN 0.527 nan 8.370 nan 0.000 0.455 65 W N 0.881 122.096 121.300 -0.141 0.000 2.402 65 W HA 0.069 4.729 4.660 0.001 0.000 0.286 65 W C 2.315 178.765 176.519 -0.115 0.000 1.221 65 W CA -0.151 57.131 57.345 -0.106 0.000 1.257 65 W CB -0.991 28.408 29.460 -0.100 0.000 1.120 65 W HN 0.032 nan 8.180 nan 0.000 0.551 66 I N -1.055 119.555 120.570 0.068 0.000 2.315 66 I HA -0.283 3.888 4.170 0.003 0.000 0.248 66 I C 2.228 178.427 176.117 0.136 0.000 1.117 66 I CA 1.323 62.650 61.300 0.045 0.000 1.404 66 I CB -0.513 37.489 38.000 0.002 0.000 1.071 66 I HN 0.024 nan 8.210 nan 0.000 0.419 67 H N -0.410 118.690 119.070 0.050 0.000 2.423 67 H HA -0.181 4.377 4.556 0.003 0.000 0.297 67 H C 2.106 177.470 175.328 0.060 0.000 1.075 67 H CA 1.074 57.148 56.048 0.044 0.000 1.342 67 H CB 0.190 29.974 29.762 0.037 0.000 1.395 67 H HN 0.390 nan 8.280 nan 0.000 0.530 68 E N 1.032 121.355 120.200 0.205 0.000 2.107 68 E HA -0.111 4.241 4.350 0.003 0.000 0.191 68 E C 2.367 179.050 176.600 0.140 0.000 0.982 68 E CA 0.638 57.135 56.400 0.162 0.000 0.809 68 E CB 0.024 29.819 29.700 0.160 0.000 0.756 68 E HN 0.434 nan 8.360 nan 0.000 0.459 69 A N 1.383 124.223 122.820 0.032 0.000 1.972 69 A HA -0.157 4.165 4.320 0.003 0.000 0.219 69 A C 2.107 179.766 177.584 0.125 0.000 1.169 69 A CA 1.214 53.239 52.037 -0.021 0.000 0.635 69 A CB -0.439 18.467 19.000 -0.157 0.000 0.810 69 A HN 0.186 nan 8.150 nan 0.000 0.446 70 R N -0.653 119.911 120.500 0.106 0.000 2.159 70 R HA -0.056 4.286 4.340 0.003 0.000 0.237 70 R C 1.564 177.917 176.300 0.089 0.000 1.131 70 R CA 1.451 57.604 56.100 0.089 0.000 0.982 70 R CB -0.356 29.984 30.300 0.068 0.000 0.868 70 R HN 0.552 nan 8.270 nan 0.000 0.453 71 L N -0.659 120.630 121.223 0.109 0.000 2.408 71 L HA 0.086 4.428 4.340 0.003 0.000 0.215 71 L C 1.169 178.093 176.870 0.089 0.000 1.081 71 L CA 0.500 55.390 54.840 0.083 0.000 0.840 71 L CB 0.065 42.168 42.059 0.073 0.000 1.002 71 L HN 0.127 nan 8.230 nan 0.000 0.468 72 N N -1.824 116.974 118.700 0.165 0.000 2.159 72 N HA 0.137 4.879 4.740 0.003 0.000 0.217 72 N C -0.347 175.108 175.510 -0.093 0.000 1.223 72 N CA 0.043 53.130 53.050 0.062 0.000 0.896 72 N CB 1.008 39.515 38.487 0.033 0.000 1.064 72 N HN 0.302 nan 8.380 nan 0.000 0.518 73 H N -0.894 118.184 119.070 0.014 0.000 2.855 73 H HA 0.278 4.836 4.556 0.002 0.000 0.363 73 H C 0.967 176.303 175.328 0.014 0.000 1.185 73 H CA -0.967 55.088 56.048 0.012 0.000 1.174 73 H CB 1.188 30.956 29.762 0.010 0.000 1.857 73 H HN 0.056 nan 8.280 nan 0.000 0.565 74 C N -1.192 118.189 119.300 0.136 0.000 2.912 74 C HA 0.764 5.226 4.460 0.003 0.000 0.274 74 C C 0.965 175.997 174.990 0.071 0.000 1.248 74 C CA 0.457 59.521 59.018 0.076 0.000 1.694 74 C CB -0.883 26.884 27.740 0.044 0.000 2.024 74 C HN 0.895 nan 8.230 nan 0.000 0.605 75 G N -0.089 108.764 108.800 0.088 0.000 2.495 75 G HA2 0.595 4.556 3.960 0.003 0.000 0.294 75 G HA3 0.595 4.556 3.960 0.003 0.000 0.294 75 G C -2.015 172.912 174.900 0.046 0.000 1.397 75 G CA -0.608 44.525 45.100 0.055 0.000 0.790 75 G HN 0.245 nan 8.290 nan 0.000 0.486 76 I N 0.198 120.781 120.570 0.023 0.000 2.534 76 I HA 0.432 4.604 4.170 0.003 0.000 0.288 76 I C -0.667 175.450 176.117 -0.000 0.000 1.077 76 I CA -1.049 60.252 61.300 0.002 0.000 1.051 76 I CB 2.423 40.418 38.000 -0.009 0.000 1.234 76 I HN 0.225 nan 8.210 nan 0.000 0.425 77 V N 7.083 126.997 119.914 0.001 0.000 2.370 77 V HA 0.503 4.625 4.120 0.003 0.000 0.283 77 V C -0.293 175.776 176.094 -0.041 0.000 1.023 77 V CA -0.508 61.785 62.300 -0.013 0.000 0.857 77 V CB 2.019 33.862 31.823 0.034 0.000 0.985 77 V HN 0.520 nan 8.190 nan 0.000 0.443 78 I N 4.571 125.090 120.570 -0.086 0.000 2.533 78 I HA 0.546 4.717 4.170 0.003 0.000 0.290 78 I C -1.014 174.997 176.117 -0.176 0.000 1.056 78 I CA -0.514 60.732 61.300 -0.091 0.000 1.057 78 I CB 2.098 40.066 38.000 -0.053 0.000 1.240 78 I HN 0.603 nan 8.210 nan 0.000 0.423 79 N N 8.829 127.445 118.700 -0.141 0.000 2.706 79 N HA 0.458 5.200 4.740 0.003 0.000 0.240 79 N C -2.374 173.094 175.510 -0.069 0.000 1.039 79 N CA -2.379 50.557 53.050 -0.189 0.000 0.888 79 N CB 1.491 39.917 38.487 -0.102 0.000 1.128 79 N HN 0.303 nan 8.380 nan 0.000 0.512 80 P HA 0.150 nan 4.420 nan 0.000 0.245 80 P C 0.596 177.914 177.300 0.031 0.000 1.212 80 P CA 0.393 63.513 63.100 0.033 0.000 0.774 80 P CB 0.188 31.919 31.700 0.051 0.000 0.999 81 A N 1.077 123.918 122.820 0.034 0.000 5.395 81 A HA -0.338 3.983 4.320 0.003 0.000 0.324 81 A C 2.085 179.660 177.584 -0.016 0.000 1.813 81 A CA 2.173 54.240 52.037 0.050 0.000 0.714 81 A CB -2.149 16.845 19.000 -0.010 0.000 1.374 81 A HN 0.284 nan 8.150 nan 0.000 0.390 82 A N -2.513 120.257 122.820 -0.083 0.000 1.972 82 A HA 0.025 4.347 4.320 0.003 0.000 0.219 82 A C 1.885 179.462 177.584 -0.012 0.000 1.169 82 A CA 2.213 54.240 52.037 -0.017 0.000 0.635 82 A CB -0.792 18.132 19.000 -0.128 0.000 0.810 82 A HN 0.970 nan 8.150 nan 0.000 0.446 83 Y N 0.530 120.842 120.300 0.020 0.000 2.574 83 Y HA -0.153 4.398 4.550 0.002 0.000 0.294 83 Y C 2.766 178.659 175.900 -0.010 0.000 1.142 83 Y CA 0.332 58.441 58.100 0.015 0.000 1.314 83 Y CB -0.156 38.301 38.460 -0.006 0.000 0.991 83 Y HN 0.307 nan 8.280 nan 0.000 0.555 84 S N -0.626 115.065 115.700 -0.015 0.000 2.380 84 S HA -0.228 4.243 4.470 0.003 0.000 0.229 84 S C 1.282 175.801 174.600 -0.135 0.000 1.043 84 S CA 1.542 59.643 58.200 -0.166 0.000 1.038 84 S CB -0.351 62.587 63.200 -0.437 0.000 0.872 84 S HN 0.596 nan 8.310 nan 0.000 0.456 85 H N 0.129 119.337 119.070 0.230 0.000 2.563 85 H HA 0.192 4.750 4.556 0.003 0.000 0.264 85 H C 1.971 177.517 175.328 0.363 0.000 0.957 85 H CA 1.490 57.679 56.048 0.236 0.000 1.173 85 H CB -0.088 29.809 29.762 0.225 0.000 1.420 85 H HN 0.628 nan 8.280 nan 0.000 0.551 86 T N -3.540 111.292 114.554 0.462 0.000 2.986 86 T HA 0.113 4.465 4.350 0.003 0.000 0.264 86 T C 0.819 175.675 174.700 0.260 0.000 0.964 86 T CA -0.252 62.098 62.100 0.416 0.000 0.895 86 T CB 0.118 69.163 68.868 0.294 0.000 1.163 86 T HN 0.038 nan 8.240 nan 0.000 0.517 87 S N 1.472 117.299 115.700 0.211 0.000 2.466 87 S HA 0.443 4.914 4.470 0.003 0.000 0.313 87 S C 1.127 175.592 174.600 -0.225 0.000 1.078 87 S CA -0.594 57.582 58.200 -0.040 0.000 1.115 87 S CB 0.451 63.617 63.200 -0.056 0.000 1.006 87 S HN 0.218 nan 8.310 nan 0.000 0.487 88 V N 5.187 124.839 119.914 -0.436 0.000 2.759 88 V HA -0.105 4.016 4.120 0.003 0.000 0.256 88 V C 2.555 178.516 176.094 -0.221 0.000 1.080 88 V CA 2.009 64.020 62.300 -0.481 0.000 1.101 88 V CB -1.050 30.499 31.823 -0.457 0.000 0.698 88 V HN 0.897 nan 8.190 nan 0.000 0.477 89 A N -0.046 122.666 122.820 -0.180 0.000 1.929 89 A HA -0.098 4.223 4.320 0.003 0.000 0.216 89 A C 2.151 179.671 177.584 -0.108 0.000 1.176 89 A CA 1.455 53.412 52.037 -0.133 0.000 0.628 89 A CB -0.382 18.525 19.000 -0.154 0.000 0.816 89 A HN 0.489 nan 8.150 nan 0.000 0.444 90 I N -0.647 119.857 120.570 -0.110 0.000 2.315 90 I HA -0.194 3.978 4.170 0.003 0.000 0.248 90 I C 2.394 178.495 176.117 -0.026 0.000 1.117 90 I CA 0.936 62.194 61.300 -0.070 0.000 1.404 90 I CB -0.173 37.797 38.000 -0.050 0.000 1.071 90 I HN 0.430 nan 8.210 nan 0.000 0.419 91 L N 0.843 122.053 121.223 -0.022 0.000 1.989 91 L HA -0.259 4.082 4.340 0.003 0.000 0.211 91 L C 1.876 178.751 176.870 0.009 0.000 1.071 91 L CA 2.107 56.955 54.840 0.013 0.000 0.749 91 L CB -0.822 41.252 42.059 0.025 0.000 0.890 91 L HN 0.155 nan 8.230 nan 0.000 0.431 92 D N -0.280 120.112 120.400 -0.012 0.000 2.219 92 D HA -0.074 4.568 4.640 0.003 0.000 0.205 92 D C 2.154 178.477 176.300 0.038 0.000 0.970 92 D CA 1.275 55.279 54.000 0.006 0.000 0.851 92 D CB -0.040 40.754 40.800 -0.009 0.000 0.943 92 D HN 0.551 nan 8.370 nan 0.000 0.488 93 A N 0.335 123.181 122.820 0.043 0.000 1.897 93 A HA -0.055 4.267 4.320 0.003 0.000 0.215 93 A C 2.292 179.932 177.584 0.092 0.000 1.181 93 A CA 0.625 52.727 52.037 0.109 0.000 0.620 93 A CB -0.629 18.391 19.000 0.032 0.000 0.821 93 A HN 0.203 nan 8.150 nan 0.000 0.443 94 L N -0.395 120.858 121.223 0.049 0.000 2.191 94 L HA -0.176 4.166 4.340 0.003 0.000 0.212 94 L C 2.037 178.932 176.870 0.043 0.000 1.103 94 L CA 1.314 56.181 54.840 0.044 0.000 0.769 94 L CB -0.598 41.480 42.059 0.032 0.000 0.908 94 L HN 0.482 nan 8.230 nan 0.000 0.438 95 N N -0.910 117.814 118.700 0.039 0.000 2.459 95 N HA -0.134 4.607 4.740 0.003 0.000 0.181 95 N C 1.647 177.173 175.510 0.028 0.000 1.046 95 N CA 1.254 54.324 53.050 0.032 0.000 0.904 95 N CB 0.135 38.639 38.487 0.028 0.000 0.964 95 N HN 0.426 nan 8.380 nan 0.000 0.444 96 T N -2.741 111.834 114.554 0.034 0.000 3.067 96 T HA 0.043 4.395 4.350 0.003 0.000 0.261 96 T C 1.087 175.800 174.700 0.022 0.000 1.110 96 T CA 0.135 62.246 62.100 0.018 0.000 1.113 96 T CB -0.411 68.458 68.868 0.002 0.000 0.917 96 T HN 0.083 nan 8.240 nan 0.000 0.499 97 C N 3.916 123.238 119.300 0.037 0.000 3.247 97 C HA 0.246 4.708 4.460 0.003 0.000 0.573 97 C C 0.346 175.353 174.990 0.028 0.000 1.106 97 C CA -1.557 57.483 59.018 0.037 0.000 1.209 97 C CB -2.293 25.473 27.740 0.044 0.000 1.460 97 C HN 0.483 nan 8.230 nan 0.000 0.634 98 D N 1.063 121.475 120.400 0.021 0.000 2.450 98 D HA 0.271 4.913 4.640 0.003 0.000 0.247 98 D C 1.273 177.584 176.300 0.018 0.000 1.162 98 D CA 1.602 55.612 54.000 0.017 0.000 0.879 98 D CB 0.857 41.664 40.800 0.012 0.000 1.163 98 D HN 0.739 nan 8.370 nan 0.000 0.472 99 G N 1.877 110.687 108.800 0.018 0.000 2.253 99 G HA2 -0.301 3.660 3.960 0.003 0.000 0.251 99 G HA3 -0.301 3.660 3.960 0.003 0.000 0.251 99 G C 0.291 175.203 174.900 0.020 0.000 0.998 99 G CA -0.070 45.039 45.100 0.017 0.000 0.621 99 G HN 0.476 nan 8.290 nan 0.000 0.524 100 L N 3.049 124.287 121.223 0.024 0.000 2.319 100 L HA 0.597 4.938 4.340 0.003 0.000 0.280 100 L C -1.798 175.086 176.870 0.024 0.000 1.099 100 L CA -1.924 52.933 54.840 0.028 0.000 0.828 100 L CB 0.583 42.663 42.059 0.036 0.000 1.150 100 L HN -0.042 nan 8.230 nan 0.000 0.442 101 P HA 0.194 nan 4.420 nan 0.000 0.271 101 P C -1.316 175.994 177.300 0.016 0.000 1.220 101 P CA -0.126 62.983 63.100 0.016 0.000 0.768 101 P CB 0.943 32.650 31.700 0.013 0.000 0.848 102 V N 4.536 124.456 119.914 0.011 0.000 2.531 102 V HA 0.382 4.503 4.120 0.003 0.000 0.301 102 V C -0.166 175.927 176.094 -0.002 0.000 1.034 102 V CA -0.630 61.673 62.300 0.006 0.000 0.865 102 V CB 2.388 34.215 31.823 0.008 0.000 0.995 102 V HN 0.210 nan 8.190 nan 0.000 0.424 103 V N 3.844 123.750 119.914 -0.012 0.000 2.531 103 V HA 0.443 4.565 4.120 0.003 0.000 0.301 103 V C -0.151 175.908 176.094 -0.059 0.000 1.034 103 V CA -0.646 61.641 62.300 -0.022 0.000 0.865 103 V CB 1.917 33.734 31.823 -0.011 0.000 0.995 103 V HN 0.961 nan 8.190 nan 0.000 0.424 104 E N 3.633 123.792 120.200 -0.070 0.000 2.227 104 E HA 0.628 4.980 4.350 0.003 0.000 0.282 104 E C -1.526 174.943 176.600 -0.218 0.000 1.015 104 E CA -0.329 55.986 56.400 -0.142 0.000 0.823 104 E CB 1.757 31.411 29.700 -0.077 0.000 1.081 104 E HN 0.474 nan 8.360 nan 0.000 0.396 105 V N 5.047 124.720 119.914 -0.402 0.000 2.735 105 V HA 0.369 4.491 4.120 0.003 0.000 0.310 105 V C -0.783 174.933 176.094 -0.630 0.000 1.061 105 V CA -0.794 61.244 62.300 -0.436 0.000 0.913 105 V CB 2.008 33.465 31.823 -0.609 0.000 1.005 105 V HN 0.719 nan 8.190 nan 0.000 0.428 106 H N 4.020 123.029 119.070 -0.102 0.000 2.759 106 H HA 0.487 5.045 4.556 0.003 0.000 0.354 106 H C 0.578 175.904 175.328 -0.004 0.000 1.074 106 H CA -0.496 55.533 56.048 -0.031 0.000 1.226 106 H CB 2.559 32.316 29.762 -0.008 0.000 1.648 106 H HN 0.479 nan 8.280 nan 0.000 0.529 107 I N 1.136 121.811 120.570 0.176 0.000 2.233 107 I HA -0.175 3.996 4.170 0.003 0.000 0.243 107 I C 1.326 177.488 176.117 0.074 0.000 1.093 107 I CA 0.959 62.354 61.300 0.157 0.000 1.380 107 I CB 0.104 38.273 38.000 0.282 0.000 1.067 107 I HN 0.416 nan 8.210 nan 0.000 0.413 108 S N 0.815 116.526 115.700 0.019 0.000 2.652 108 S HA 0.163 4.634 4.470 0.003 0.000 0.270 108 S C 0.085 174.660 174.600 -0.042 0.000 1.243 108 S CA -0.737 57.402 58.200 -0.102 0.000 0.999 108 S CB 1.158 64.190 63.200 -0.280 0.000 0.973 108 S HN 0.215 nan 8.310 nan 0.000 0.544 109 N N 1.189 119.851 118.700 -0.064 0.000 2.521 109 N HA 0.152 4.894 4.740 0.003 0.000 0.236 109 N C 1.003 176.435 175.510 -0.129 0.000 1.067 109 N CA -0.913 52.113 53.050 -0.040 0.000 0.939 109 N CB -0.295 38.190 38.487 -0.004 0.000 1.201 109 N HN 0.767 nan 8.380 nan 0.000 0.511 110 I N 0.158 120.575 120.570 -0.255 0.000 2.700 110 I HA -0.139 4.033 4.170 0.003 0.000 0.261 110 I C 0.875 176.735 176.117 -0.429 0.000 1.219 110 I CA 0.946 62.028 61.300 -0.364 0.000 1.463 110 I CB -0.293 37.411 38.000 -0.493 0.000 1.092 110 I HN 0.362 nan 8.210 nan 0.000 0.452 111 H N 1.449 120.394 119.070 -0.208 0.000 2.547 111 H HA 0.086 4.644 4.556 0.003 0.000 0.272 111 H C 1.213 176.323 175.328 -0.364 0.000 0.989 111 H CA 0.785 56.577 56.048 -0.427 0.000 1.214 111 H CB 0.079 29.650 29.762 -0.319 0.000 1.389 111 H HN 0.644 nan 8.280 nan 0.000 0.577 112 Q N 0.351 120.092 119.800 -0.099 0.000 2.247 112 Q HA 0.158 4.500 4.340 0.003 0.000 0.204 112 Q C 0.619 176.608 176.000 -0.019 0.000 0.872 112 Q CA -0.070 55.706 55.803 -0.045 0.000 0.951 112 Q CB 1.044 29.756 28.738 -0.042 0.000 1.099 112 Q HN 0.333 nan 8.270 nan 0.000 0.501 113 R N 0.367 120.861 120.500 -0.011 0.000 2.936 113 R HA 0.295 4.637 4.340 0.003 0.000 0.218 113 R C -0.348 175.888 176.300 -0.108 0.000 1.528 113 R CA -0.876 55.176 56.100 -0.079 0.000 1.005 113 R CB 0.452 30.655 30.300 -0.160 0.000 2.099 113 R HN -0.002 nan 8.270 nan 0.000 0.527 114 E N 1.671 121.656 120.200 -0.357 0.000 2.442 114 E HA -0.026 4.326 4.350 0.003 0.000 0.262 114 E C -1.886 174.199 176.600 -0.858 0.000 1.004 114 E CA -0.802 55.252 56.400 -0.577 0.000 0.928 114 E CB 0.200 29.366 29.700 -0.890 0.000 0.937 114 E HN 0.245 nan 8.360 nan 0.000 0.446 115 P HA -0.207 nan 4.420 nan 0.000 0.216 115 P C 0.747 177.611 177.300 -0.727 0.000 1.150 115 P CA 1.181 63.646 63.100 -1.060 0.000 0.843 115 P CB -0.034 31.394 31.700 -0.453 0.000 0.787 116 F N -0.921 118.813 119.950 -0.359 0.000 2.451 116 F HA 0.030 4.559 4.527 0.003 0.000 0.299 116 F C 1.706 177.275 175.800 -0.386 0.000 1.101 116 F CA 0.621 58.464 58.000 -0.261 0.000 1.436 116 F CB -1.303 37.594 39.000 -0.171 0.000 1.074 116 F HN -0.225 nan 8.300 nan 0.000 0.553 117 R N -0.163 119.822 120.500 -0.858 0.000 2.299 117 R HA 0.045 4.386 4.340 0.003 0.000 0.197 117 R C 1.554 177.674 176.300 -0.299 0.000 0.971 117 R CA 0.677 56.256 56.100 -0.868 0.000 1.030 117 R CB -0.728 29.160 30.300 -0.686 0.000 0.932 117 R HN 0.553 nan 8.270 nan 0.000 0.477 118 H N -1.004 117.895 119.070 -0.285 0.000 2.457 118 H HA -0.059 4.499 4.556 0.003 0.000 0.294 118 H C 0.694 176.017 175.328 -0.007 0.000 1.064 118 H CA 0.390 56.350 56.048 -0.146 0.000 1.330 118 H CB 0.158 29.898 29.762 -0.037 0.000 1.395 118 H HN 0.149 nan 8.280 nan 0.000 0.541 119 H N 0.547 119.661 119.070 0.074 0.000 2.458 119 H HA 0.301 4.859 4.556 0.003 0.000 0.330 119 H C -0.958 174.436 175.328 0.112 0.000 1.111 119 H CA -0.267 55.812 56.048 0.051 0.000 1.245 119 H CB 1.845 31.586 29.762 -0.035 0.000 1.456 119 H HN 0.029 nan 8.280 nan 0.000 0.488 120 S N 4.376 119.619 115.700 -0.761 0.000 2.647 120 S HA 0.192 4.664 4.470 0.003 0.000 0.300 120 S C 0.115 174.342 174.600 -0.620 0.000 1.129 120 S CA -0.638 57.250 58.200 -0.520 0.000 1.029 120 S CB 0.541 63.643 63.200 -0.162 0.000 1.007 120 S HN 0.647 nan 8.310 nan 0.000 0.484 121 Y N 3.132 123.281 120.300 -0.252 0.000 2.293 121 Y HA -0.101 4.450 4.550 0.003 0.000 0.291 121 Y C 2.321 178.202 175.900 -0.033 0.000 1.137 121 Y CA 1.276 59.346 58.100 -0.050 0.000 1.202 121 Y CB 0.019 38.520 38.460 0.068 0.000 0.990 121 Y HN 0.594 nan 8.280 nan 0.000 0.537 122 V N -1.224 118.759 119.914 0.114 0.000 2.515 122 V HA -0.266 3.856 4.120 0.003 0.000 0.250 122 V C 2.070 178.192 176.094 0.048 0.000 1.058 122 V CA 1.953 64.299 62.300 0.076 0.000 1.064 122 V CB -0.639 31.214 31.823 0.051 0.000 0.675 122 V HN 0.330 nan 8.190 nan 0.000 0.461 123 S N -0.489 115.224 115.700 0.021 0.000 2.442 123 S HA -0.257 4.214 4.470 0.003 0.000 0.236 123 S C 1.921 176.541 174.600 0.034 0.000 1.007 123 S CA 1.239 59.454 58.200 0.025 0.000 0.965 123 S CB -0.278 62.926 63.200 0.007 0.000 0.773 123 S HN 0.688 nan 8.310 nan 0.000 0.504 124 Q N 0.124 119.954 119.800 0.049 0.000 2.224 124 Q HA -0.026 4.316 4.340 0.003 0.000 0.203 124 Q C 2.271 178.305 176.000 0.057 0.000 0.970 124 Q CA 1.004 56.846 55.803 0.066 0.000 0.865 124 Q CB -0.009 28.793 28.738 0.107 0.000 0.922 124 Q HN 0.270 nan 8.270 nan 0.000 0.445 125 R N 0.431 120.963 120.500 0.054 0.000 2.225 125 R HA 0.220 4.562 4.340 0.003 0.000 0.194 125 R C -0.069 176.250 176.300 0.031 0.000 0.957 125 R CA 0.585 56.711 56.100 0.042 0.000 1.042 125 R CB 0.022 30.349 30.300 0.044 0.000 1.004 125 R HN 0.064 nan 8.270 nan 0.000 0.509 126 A N 1.302 124.139 122.820 0.028 0.000 2.511 126 A HA 0.078 4.400 4.320 0.003 0.000 0.242 126 A C 0.185 177.779 177.584 0.017 0.000 1.069 126 A CA 0.165 52.213 52.037 0.018 0.000 0.763 126 A CB 0.169 19.177 19.000 0.014 0.000 1.001 126 A HN 0.472 nan 8.150 nan 0.000 0.498 127 D N 1.779 122.186 120.400 0.012 0.000 2.117 127 D HA 0.012 4.654 4.640 0.003 0.000 0.198 127 D C 0.997 177.302 176.300 0.009 0.000 0.982 127 D CA 1.948 55.954 54.000 0.010 0.000 0.828 127 D CB 0.098 40.903 40.800 0.008 0.000 0.967 127 D HN 0.674 nan 8.370 nan 0.000 0.464 128 G N -0.454 108.351 108.800 0.008 0.000 2.619 128 G HA2 0.515 4.477 3.960 0.003 0.000 0.296 128 G HA3 0.515 4.477 3.960 0.003 0.000 0.296 128 G C -1.405 173.503 174.900 0.014 0.000 1.334 128 G CA -0.376 44.730 45.100 0.010 0.000 0.934 128 G HN -0.035 nan 8.290 nan 0.000 0.476 129 V N 0.511 120.441 119.914 0.028 0.000 2.623 129 V HA 0.582 4.704 4.120 0.003 0.000 0.304 129 V C -0.631 175.503 176.094 0.067 0.000 1.054 129 V CA -0.674 61.655 62.300 0.049 0.000 0.882 129 V CB 1.731 33.602 31.823 0.080 0.000 1.002 129 V HN 0.615 nan 8.190 nan 0.000 0.424 130 V N 3.535 123.490 119.914 0.068 0.000 2.531 130 V HA 0.926 5.048 4.120 0.003 0.000 0.301 130 V C 0.029 176.194 176.094 0.119 0.000 1.034 130 V CA -0.333 62.025 62.300 0.098 0.000 0.865 130 V CB 1.804 33.693 31.823 0.110 0.000 0.995 130 V HN 1.060 nan 8.190 nan 0.000 0.424 131 A N 2.999 125.907 122.820 0.147 0.000 2.422 131 A HA 0.787 5.108 4.320 0.003 0.000 0.302 131 A C 0.737 178.391 177.584 0.117 0.000 1.041 131 A CA 0.032 52.165 52.037 0.161 0.000 0.708 131 A CB 1.627 20.738 19.000 0.185 0.000 1.257 131 A HN 2.071 nan 8.150 nan 0.000 0.414 132 G N -0.112 108.742 108.800 0.090 0.000 2.148 132 G HA2 -0.266 3.696 3.960 0.003 0.000 0.254 132 G HA3 -0.266 3.696 3.960 0.003 0.000 0.254 132 G C 0.681 175.620 174.900 0.066 0.000 0.981 132 G CA 0.523 45.657 45.100 0.057 0.000 0.670 132 G HN 1.306 nan 8.290 nan 0.000 0.528 133 C N 1.455 120.807 119.300 0.085 0.000 2.480 133 C HA 0.595 5.057 4.460 0.003 0.000 0.317 133 C C 2.065 177.070 174.990 0.026 0.000 1.300 133 C CA 0.195 59.263 59.018 0.083 0.000 1.706 133 C CB -1.629 26.203 27.740 0.153 0.000 1.840 133 C HN 1.863 nan 8.230 nan 0.000 0.596 134 G N 1.394 110.220 108.800 0.043 0.000 2.601 134 G HA2 -0.263 3.698 3.960 0.003 0.000 0.261 134 G HA3 -0.263 3.698 3.960 0.003 0.000 0.261 134 G C 0.778 175.733 174.900 0.092 0.000 1.289 134 G CA 0.528 45.663 45.100 0.058 0.000 0.920 134 G HN 1.010 nan 8.290 nan 0.000 0.571 135 V N -1.914 118.067 119.914 0.113 0.000 2.970 135 V HA 0.024 4.146 4.120 0.003 0.000 0.260 135 V C 2.453 178.606 176.094 0.098 0.000 1.100 135 V CA 2.757 65.173 62.300 0.194 0.000 1.122 135 V CB -0.437 31.440 31.823 0.089 0.000 0.721 135 V HN 0.861 nan 8.190 nan 0.000 0.483 136 Q N 1.423 121.185 119.800 -0.064 0.000 2.234 136 Q HA -0.113 4.229 4.340 0.003 0.000 0.206 136 Q C 2.157 177.835 176.000 -0.536 0.000 0.980 136 Q CA 1.927 57.558 55.803 -0.287 0.000 0.869 136 Q CB -0.619 27.921 28.738 -0.330 0.000 0.912 136 Q HN 0.726 nan 8.270 nan 0.000 0.436 137 G N -0.469 108.153 108.800 -0.296 0.000 2.450 137 G HA2 -0.275 3.686 3.960 0.003 0.000 0.220 137 G HA3 -0.275 3.686 3.960 0.003 0.000 0.220 137 G C 0.787 175.614 174.900 -0.122 0.000 1.130 137 G CA 0.815 45.784 45.100 -0.218 0.000 0.760 137 G HN 0.433 nan 8.290 nan 0.000 0.557 138 Y N 0.245 120.493 120.300 -0.087 0.000 2.274 138 Y HA -0.080 4.472 4.550 0.003 0.000 0.290 138 Y C 2.954 178.853 175.900 -0.001 0.000 1.145 138 Y CA 0.843 58.938 58.100 -0.010 0.000 1.203 138 Y CB -0.122 38.358 38.460 0.032 0.000 0.984 138 Y HN 0.078 nan 8.280 nan 0.000 0.533 139 V N -0.727 119.230 119.914 0.072 0.000 2.379 139 V HA -0.283 3.839 4.120 0.003 0.000 0.245 139 V C 2.047 178.249 176.094 0.180 0.000 1.044 139 V CA 1.614 63.959 62.300 0.075 0.000 1.036 139 V CB -0.820 30.993 31.823 -0.016 0.000 0.664 139 V HN 0.388 nan 8.190 nan 0.000 0.453 140 F N 1.059 121.053 119.950 0.073 0.000 2.120 140 F HA -0.188 4.341 4.527 0.003 0.000 0.300 140 F C 2.515 178.328 175.800 0.023 0.000 1.095 140 F CA 1.001 59.025 58.000 0.040 0.000 1.249 140 F CB -0.790 38.225 39.000 0.025 0.000 0.995 140 F HN 0.316 nan 8.300 nan 0.000 0.480 141 G N -0.043 108.874 108.800 0.195 0.000 2.418 141 G HA2 -0.216 3.746 3.960 0.003 0.000 0.217 141 G HA3 -0.216 3.746 3.960 0.003 0.000 0.217 141 G C 1.645 176.598 174.900 0.089 0.000 1.158 141 G CA 0.999 46.158 45.100 0.097 0.000 0.771 141 G HN 0.227 nan 8.290 nan 0.000 0.545 142 V N 0.368 120.351 119.914 0.115 0.000 2.427 142 V HA -0.108 4.014 4.120 0.003 0.000 0.248 142 V C 2.658 178.776 176.094 0.039 0.000 1.051 142 V CA 2.173 64.528 62.300 0.092 0.000 1.048 142 V CB -0.199 31.700 31.823 0.128 0.000 0.666 142 V HN 0.391 nan 8.190 nan 0.000 0.456 143 E N -0.024 120.219 120.200 0.072 0.000 2.072 143 E HA -0.222 4.130 4.350 0.003 0.000 0.191 143 E C 2.307 178.878 176.600 -0.048 0.000 0.985 143 E CA 1.093 57.491 56.400 -0.003 0.000 0.801 143 E CB -0.149 29.622 29.700 0.118 0.000 0.750 143 E HN 0.424 nan 8.360 nan 0.000 0.452 144 R N 0.271 120.775 120.500 0.008 0.000 2.092 144 R HA -0.041 4.300 4.340 0.003 0.000 0.231 144 R C 1.847 178.130 176.300 -0.029 0.000 1.119 144 R CA 1.046 57.138 56.100 -0.014 0.000 0.970 144 R CB -0.296 30.007 30.300 0.006 0.000 0.864 144 R HN 0.159 nan 8.270 nan 0.000 0.440 145 I N 0.872 121.431 120.570 -0.018 0.000 2.286 145 I HA -0.141 4.030 4.170 0.003 0.000 0.248 145 I C 2.160 178.249 176.117 -0.047 0.000 1.115 145 I CA 1.468 62.758 61.300 -0.017 0.000 1.392 145 I CB -1.370 36.633 38.000 0.006 0.000 1.065 145 I HN 0.325 nan 8.210 nan 0.000 0.418 146 A N 0.782 123.537 122.820 -0.107 0.000 1.933 146 A HA -0.084 4.237 4.320 0.003 0.000 0.218 146 A C 2.507 180.010 177.584 -0.136 0.000 1.175 146 A CA 1.807 53.738 52.037 -0.177 0.000 0.628 146 A CB -0.554 18.161 19.000 -0.474 0.000 0.814 146 A HN 0.411 nan 8.150 nan 0.000 0.444 147 A N -0.853 121.895 122.820 -0.119 0.000 2.016 147 A HA 0.220 4.541 4.320 0.003 0.000 0.217 147 A C 2.060 179.622 177.584 -0.037 0.000 1.162 147 A CA 1.039 53.035 52.037 -0.068 0.000 0.662 147 A CB -0.327 18.640 19.000 -0.055 0.000 0.812 147 A HN 0.444 nan 8.150 nan 0.000 0.450 148 L N -1.299 119.905 121.223 -0.031 0.000 2.249 148 L HA 0.011 4.353 4.340 0.003 0.000 0.207 148 L C 2.940 179.805 176.870 -0.009 0.000 1.090 148 L CA 0.813 55.644 54.840 -0.015 0.000 0.802 148 L CB -0.337 41.717 42.059 -0.009 0.000 0.947 148 L HN 0.399 nan 8.230 nan 0.000 0.453 149 A N 0.382 123.195 122.820 -0.012 0.000 1.929 149 A HA 0.089 4.411 4.320 0.003 0.000 0.216 149 A C 1.638 179.221 177.584 -0.001 0.000 1.176 149 A CA 0.862 52.898 52.037 -0.002 0.000 0.628 149 A CB -1.043 17.958 19.000 0.002 0.000 0.816 149 A HN 0.350 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 3.962 3.960 0.003 0.000 0.244 150 G HA3 0.000 3.962 3.960 0.003 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