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 3is7_1_A DATA FIRST_RESID 4 DATA SEQUENCE DKKVIQHLNK ILGNELIAIN QYFLHSRMWN DWGLKRLGAH EYHESIDEMK DATA SEQUENCE HADKLIERIL FLEGLPNLQD LGKLLIGENT QEMLQCDLNL ELKATKDLRE DATA SEQUENCE AIVHCEQVHD YVSRDLLKDI LESEEEHIDY LETQLGLIQK VGLENYLQSH DATA SEQUENCE MHE 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.325 176.300 0.042 0.000 2.045 4 D CA 0.000 54.011 54.000 0.018 0.000 0.868 4 D CB 0.000 40.817 40.800 0.028 0.000 0.688 5 K N 1.005 121.423 120.400 0.030 0.000 2.097 5 K HA -0.112 4.209 4.320 0.001 0.000 0.206 5 K C 1.898 178.514 176.600 0.025 0.000 1.049 5 K CA 1.818 58.114 56.287 0.014 0.000 0.933 5 K CB -0.467 32.029 32.500 -0.006 0.000 0.717 5 K HN 0.249 nan 8.250 nan 0.000 0.442 6 K N -0.096 120.342 120.400 0.064 0.000 2.155 6 K HA 0.049 4.370 4.320 0.001 0.000 0.203 6 K C 2.380 179.084 176.600 0.172 0.000 1.052 6 K CA 1.026 57.319 56.287 0.010 0.000 0.948 6 K CB -0.458 31.962 32.500 -0.133 0.000 0.728 6 K HN 0.373 nan 8.250 nan 0.000 0.448 7 V N 1.049 121.146 119.914 0.304 0.000 2.295 7 V HA -0.205 3.916 4.120 0.001 0.000 0.246 7 V C 2.110 178.306 176.094 0.170 0.000 1.049 7 V CA 1.910 64.381 62.300 0.284 0.000 1.024 7 V CB -0.451 31.461 31.823 0.149 0.000 0.648 7 V HN 0.346 nan 8.190 nan 0.000 0.447 8 I N -0.573 120.053 120.570 0.093 0.000 2.315 8 I HA -0.273 3.898 4.170 0.001 0.000 0.248 8 I C 2.633 178.770 176.117 0.033 0.000 1.117 8 I CA 1.417 62.749 61.300 0.054 0.000 1.404 8 I CB -0.314 37.700 38.000 0.023 0.000 1.071 8 I HN 0.364 nan 8.210 nan 0.000 0.419 9 Q N -0.370 119.428 119.800 -0.004 0.000 2.084 9 Q HA -0.217 4.123 4.340 0.001 0.000 0.202 9 Q C 2.223 178.177 176.000 -0.077 0.000 0.978 9 Q CA 1.251 57.009 55.803 -0.075 0.000 0.844 9 Q CB -0.187 28.453 28.738 -0.164 0.000 0.898 9 Q HN 0.595 nan 8.270 nan 0.000 0.426 10 H N 0.512 119.576 119.070 -0.010 0.000 2.357 10 H HA -0.063 4.493 4.556 0.001 0.000 0.301 10 H C 2.245 177.583 175.328 0.016 0.000 1.082 10 H CA 1.158 57.207 56.048 0.003 0.000 1.342 10 H CB -0.054 29.728 29.762 0.032 0.000 1.389 10 H HN 0.221 nan 8.280 nan 0.000 0.511 11 L N 0.531 121.844 121.223 0.150 0.000 2.042 11 L HA -0.212 4.129 4.340 0.001 0.000 0.210 11 L C 2.338 179.242 176.870 0.057 0.000 1.076 11 L CA 1.038 55.933 54.840 0.091 0.000 0.749 11 L CB -0.432 41.675 42.059 0.081 0.000 0.893 11 L HN 0.217 nan 8.230 nan 0.000 0.432 12 N N 0.114 118.835 118.700 0.037 0.000 2.244 12 N HA -0.166 4.574 4.740 0.001 0.000 0.183 12 N C 1.787 177.301 175.510 0.008 0.000 1.016 12 N CA 1.022 54.081 53.050 0.015 0.000 0.866 12 N CB 0.009 38.494 38.487 -0.002 0.000 0.980 12 N HN 0.321 nan 8.380 nan 0.000 0.430 13 K N 0.660 121.064 120.400 0.007 0.000 2.025 13 K HA -0.036 4.284 4.320 0.001 0.000 0.207 13 K C 1.804 178.419 176.600 0.025 0.000 1.049 13 K CA 0.763 57.053 56.287 0.005 0.000 0.933 13 K CB 0.058 32.555 32.500 -0.005 0.000 0.714 13 K HN -0.021 nan 8.250 nan 0.000 0.438 14 I N 1.706 122.304 120.570 0.047 0.000 2.208 14 I HA -0.278 3.893 4.170 0.001 0.000 0.245 14 I C 2.426 178.562 176.117 0.031 0.000 1.097 14 I CA 0.983 62.308 61.300 0.042 0.000 1.363 14 I CB -1.313 36.715 38.000 0.048 0.000 1.051 14 I HN 0.272 nan 8.210 nan 0.000 0.413 15 L N 1.745 122.986 121.223 0.030 0.000 2.012 15 L HA -0.111 4.229 4.340 0.001 0.000 0.210 15 L C 2.497 179.372 176.870 0.009 0.000 1.073 15 L CA 2.354 57.208 54.840 0.023 0.000 0.748 15 L CB -1.343 40.729 42.059 0.022 0.000 0.891 15 L HN 0.242 nan 8.230 nan 0.000 0.431 16 G N -0.536 108.266 108.800 0.002 0.000 2.513 16 G HA2 -0.378 3.583 3.960 0.001 0.000 0.219 16 G HA3 -0.378 3.583 3.960 0.001 0.000 0.219 16 G C 1.447 176.339 174.900 -0.014 0.000 1.160 16 G CA 1.099 46.194 45.100 -0.009 0.000 0.767 16 G HN 0.510 nan 8.290 nan 0.000 0.571 17 N N 0.728 119.426 118.700 -0.003 0.000 2.142 17 N HA -0.059 4.681 4.740 0.001 0.000 0.186 17 N C 2.146 177.643 175.510 -0.022 0.000 1.023 17 N CA 1.066 54.111 53.050 -0.008 0.000 0.852 17 N CB -0.296 38.198 38.487 0.012 0.000 0.998 17 N HN 0.307 nan 8.380 nan 0.000 0.424 18 E N 1.143 121.342 120.200 -0.001 0.000 2.077 18 E HA -0.088 4.263 4.350 0.001 0.000 0.193 18 E C 2.255 178.832 176.600 -0.039 0.000 0.989 18 E CA 0.452 56.856 56.400 0.006 0.000 0.800 18 E CB -0.385 29.344 29.700 0.050 0.000 0.746 18 E HN 0.401 nan 8.360 nan 0.000 0.452 19 L N 0.356 121.557 121.223 -0.036 0.000 2.083 19 L HA -0.167 4.173 4.340 0.001 0.000 0.209 19 L C 2.551 179.370 176.870 -0.084 0.000 1.083 19 L CA 0.886 55.694 54.840 -0.053 0.000 0.752 19 L CB -0.427 41.609 42.059 -0.040 0.000 0.899 19 L HN 0.087 nan 8.230 nan 0.000 0.433 20 I N -0.189 120.326 120.570 -0.092 0.000 2.233 20 I HA -0.237 3.934 4.170 0.001 0.000 0.243 20 I C 2.833 178.824 176.117 -0.211 0.000 1.093 20 I CA 1.118 62.347 61.300 -0.119 0.000 1.380 20 I CB -0.420 37.525 38.000 -0.091 0.000 1.067 20 I HN 0.167 nan 8.210 nan 0.000 0.413 21 A N 1.061 123.710 122.820 -0.285 0.000 1.883 21 A HA -0.204 4.116 4.320 0.001 0.000 0.217 21 A C 2.306 179.540 177.584 -0.583 0.000 1.186 21 A CA 1.594 53.238 52.037 -0.656 0.000 0.624 21 A CB -0.943 17.704 19.000 -0.589 0.000 0.822 21 A HN 0.372 nan 8.150 nan 0.000 0.444 22 I N 0.106 120.532 120.570 -0.240 0.000 2.151 22 I HA -0.339 3.832 4.170 0.001 0.000 0.243 22 I C 2.164 178.259 176.117 -0.038 0.000 1.080 22 I CA 1.713 62.961 61.300 -0.088 0.000 1.339 22 I CB -0.437 37.531 38.000 -0.055 0.000 1.039 22 I HN 0.330 nan 8.210 nan 0.000 0.409 23 N N 0.143 118.792 118.700 -0.085 0.000 2.171 23 N HA -0.204 4.537 4.740 0.001 0.000 0.184 23 N C 1.719 177.201 175.510 -0.046 0.000 1.021 23 N CA 0.938 53.964 53.050 -0.041 0.000 0.854 23 N CB -0.373 38.072 38.487 -0.069 0.000 0.994 23 N HN 0.437 nan 8.380 nan 0.000 0.426 24 Q N -0.504 119.199 119.800 -0.162 0.000 2.050 24 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 24 Q C 1.241 177.157 176.000 -0.140 0.000 0.980 24 Q CA 1.216 56.871 55.803 -0.247 0.000 0.840 24 Q CB -0.085 28.487 28.738 -0.278 0.000 0.898 24 Q HN 0.326 nan 8.270 nan 0.000 0.424 25 Y N -0.492 119.785 120.300 -0.037 0.000 2.181 25 Y HA -0.187 4.363 4.550 0.001 0.000 0.288 25 Y C 2.019 177.968 175.900 0.082 0.000 1.146 25 Y CA 0.611 58.758 58.100 0.078 0.000 1.164 25 Y CB -1.063 37.474 38.460 0.128 0.000 0.982 25 Y HN 0.210 nan 8.280 nan 0.000 0.515 26 F N -0.167 119.862 119.950 0.132 0.000 2.134 26 F HA -0.181 4.347 4.527 0.001 0.000 0.299 26 F C 2.248 178.080 175.800 0.055 0.000 1.097 26 F CA 0.962 59.017 58.000 0.092 0.000 1.264 26 F CB -0.436 38.588 39.000 0.040 0.000 1.001 26 F HN 0.040 nan 8.300 nan 0.000 0.479 27 L N -0.117 121.207 121.223 0.168 0.000 2.056 27 L HA -0.191 4.149 4.340 0.001 0.000 0.207 27 L C 2.313 179.161 176.870 -0.036 0.000 1.078 27 L CA 2.034 56.899 54.840 0.042 0.000 0.749 27 L CB -1.250 40.796 42.059 -0.021 0.000 0.901 27 L HN 0.227 nan 8.230 nan 0.000 0.433 28 H N -1.656 117.343 119.070 -0.119 0.000 2.352 28 H HA -0.181 4.376 4.556 0.001 0.000 0.299 28 H C 2.440 177.598 175.328 -0.283 0.000 1.097 28 H CA 1.229 57.058 56.048 -0.365 0.000 1.311 28 H CB 0.005 29.582 29.762 -0.308 0.000 1.377 28 H HN 0.488 nan 8.280 nan 0.000 0.504 29 S N 0.414 116.175 115.700 0.101 0.000 2.359 29 S HA -0.184 4.287 4.470 0.001 0.000 0.224 29 S C 2.177 176.765 174.600 -0.019 0.000 1.035 29 S CA 1.252 59.528 58.200 0.126 0.000 1.018 29 S CB 0.038 63.197 63.200 -0.068 0.000 0.876 29 S HN 0.208 nan 8.310 nan 0.000 0.448 30 R N 0.621 121.031 120.500 -0.150 0.000 2.115 30 R HA 0.230 4.570 4.340 0.001 0.000 0.230 30 R C 2.340 178.518 176.300 -0.202 0.000 1.111 30 R CA 1.334 57.348 56.100 -0.143 0.000 0.976 30 R CB -0.732 29.515 30.300 -0.087 0.000 0.870 30 R HN 0.519 nan 8.270 nan 0.000 0.445 31 M N -1.584 117.819 119.600 -0.329 0.000 2.086 31 M HA -0.203 4.277 4.480 0.001 0.000 0.261 31 M C 1.505 177.361 176.300 -0.740 0.000 1.067 31 M CA 1.453 56.323 55.300 -0.716 0.000 1.116 31 M CB -0.300 31.757 32.600 -0.906 0.000 1.348 31 M HN 0.171 nan 8.290 nan 0.000 0.407 32 W N 1.105 122.217 121.300 -0.314 0.000 2.363 32 W HA -0.117 4.543 4.660 0.000 0.000 0.296 32 W C 2.009 178.513 176.519 -0.024 0.000 1.212 32 W CA 1.266 58.576 57.345 -0.058 0.000 1.260 32 W CB -1.405 28.085 29.460 0.049 0.000 1.131 32 W HN 0.433 nan 8.180 nan 0.000 0.530 33 N N 0.238 119.015 118.700 0.127 0.000 2.084 33 N HA -0.208 4.532 4.740 0.001 0.000 0.190 33 N C 1.346 176.884 175.510 0.047 0.000 1.030 33 N CA 1.587 54.679 53.050 0.070 0.000 0.849 33 N CB -0.556 37.930 38.487 -0.002 0.000 1.012 33 N HN -0.026 nan 8.380 nan 0.000 0.423 34 D N 0.310 120.679 120.400 -0.053 0.000 2.133 34 D HA -0.191 4.450 4.640 0.001 0.000 0.195 34 D C 1.124 177.490 176.300 0.110 0.000 0.997 34 D CA 1.112 55.083 54.000 -0.048 0.000 0.840 34 D CB -0.017 40.667 40.800 -0.193 0.000 0.947 34 D HN 0.316 nan 8.370 nan 0.000 0.452 35 W N 0.059 121.414 121.300 0.091 0.000 2.937 35 W HA 0.350 5.010 4.660 0.000 0.000 0.245 35 W C 1.713 178.289 176.519 0.094 0.000 1.306 35 W CA 1.038 58.442 57.345 0.097 0.000 1.470 35 W CB -0.721 28.822 29.460 0.137 0.000 1.132 35 W HN 0.283 nan 8.180 nan 0.000 0.675 36 G N 0.398 109.370 108.800 0.286 0.000 2.132 36 G HA2 -0.289 3.672 3.960 0.001 0.000 0.234 36 G HA3 -0.289 3.672 3.960 0.001 0.000 0.234 36 G C 0.057 175.054 174.900 0.163 0.000 0.989 36 G CA -0.220 44.990 45.100 0.183 0.000 0.676 36 G HN 0.197 nan 8.290 nan 0.000 0.522 37 L N 0.470 121.830 121.223 0.229 0.000 2.598 37 L HA 0.337 4.677 4.340 0.001 0.000 0.241 37 L C 1.804 178.739 176.870 0.109 0.000 1.244 37 L CA -0.500 54.433 54.840 0.154 0.000 1.198 37 L CB 0.404 42.589 42.059 0.211 0.000 1.448 37 L HN 0.100 nan 8.230 nan 0.000 0.406 38 K N 0.393 120.844 120.400 0.085 0.000 2.211 38 K HA -0.129 4.192 4.320 0.001 0.000 0.203 38 K C 2.031 178.664 176.600 0.056 0.000 1.050 38 K CA 0.939 57.270 56.287 0.072 0.000 0.945 38 K CB 0.125 32.666 32.500 0.070 0.000 0.732 38 K HN 0.383 nan 8.250 nan 0.000 0.451 39 R N 1.018 121.544 120.500 0.044 0.000 2.073 39 R HA -0.020 4.321 4.340 0.001 0.000 0.229 39 R C 2.182 178.534 176.300 0.087 0.000 1.120 39 R CA 0.810 56.947 56.100 0.063 0.000 0.967 39 R CB -0.070 30.232 30.300 0.003 0.000 0.862 39 R HN 0.107 nan 8.270 nan 0.000 0.436 40 L N -0.456 120.746 121.223 -0.035 0.000 2.093 40 L HA -0.064 4.277 4.340 0.001 0.000 0.208 40 L C 2.497 179.330 176.870 -0.061 0.000 1.085 40 L CA 1.340 55.999 54.840 -0.301 0.000 0.755 40 L CB -0.615 40.788 42.059 -1.093 0.000 0.904 40 L HN 0.423 nan 8.230 nan 0.000 0.435 41 G N -0.455 108.396 108.800 0.085 0.000 2.446 41 G HA2 -0.285 3.675 3.960 0.001 0.000 0.217 41 G HA3 -0.285 3.675 3.960 0.001 0.000 0.217 41 G C 1.738 176.699 174.900 0.101 0.000 1.168 41 G CA 0.864 46.083 45.100 0.199 0.000 0.771 41 G HN 0.476 nan 8.290 nan 0.000 0.551 42 A N 0.177 123.033 122.820 0.060 0.000 1.898 42 A HA -0.043 4.277 4.320 0.001 0.000 0.216 42 A C 2.085 179.711 177.584 0.071 0.000 1.181 42 A CA 1.990 54.038 52.037 0.019 0.000 0.620 42 A CB -0.793 18.244 19.000 0.061 0.000 0.819 42 A HN 0.539 nan 8.150 nan 0.000 0.442 43 H N -0.540 118.564 119.070 0.055 0.000 2.352 43 H HA -0.147 4.409 4.556 0.001 0.000 0.299 43 H C 2.021 177.322 175.328 -0.046 0.000 1.097 43 H CA 2.079 58.137 56.048 0.016 0.000 1.311 43 H CB 0.010 29.735 29.762 -0.062 0.000 1.377 43 H HN 0.512 nan 8.280 nan 0.000 0.504 44 E N -0.663 119.632 120.200 0.158 0.000 2.150 44 E HA -0.184 4.167 4.350 0.001 0.000 0.193 44 E C 1.935 178.551 176.600 0.026 0.000 0.985 44 E CA 1.063 57.557 56.400 0.156 0.000 0.814 44 E CB -0.470 29.501 29.700 0.452 0.000 0.752 44 E HN 0.672 nan 8.360 nan 0.000 0.466 45 Y N 0.011 120.210 120.300 -0.168 0.000 2.145 45 Y HA -0.213 4.337 4.550 0.001 0.000 0.286 45 Y C 1.863 177.602 175.900 -0.268 0.000 1.145 45 Y CA 2.444 60.369 58.100 -0.292 0.000 1.148 45 Y CB -0.513 37.696 38.460 -0.418 0.000 0.981 45 Y HN 0.218 nan 8.280 nan 0.000 0.507 46 H N -0.134 118.839 119.070 -0.162 0.000 2.387 46 H HA -0.128 4.429 4.556 0.001 0.000 0.299 46 H C 2.022 177.149 175.328 -0.334 0.000 1.090 46 H CA 1.374 57.242 56.048 -0.299 0.000 1.332 46 H CB 0.120 29.722 29.762 -0.266 0.000 1.386 46 H HN 0.381 nan 8.280 nan 0.000 0.516 47 E N 0.130 120.166 120.200 -0.273 0.000 2.110 47 E HA -0.153 4.197 4.350 0.001 0.000 0.193 47 E C 2.372 178.977 176.600 0.008 0.000 0.988 47 E CA 0.815 57.058 56.400 -0.262 0.000 0.804 47 E CB -0.291 29.089 29.700 -0.533 0.000 0.745 47 E HN 0.281 nan 8.360 nan 0.000 0.458 48 S N 0.467 116.205 115.700 0.062 0.000 2.368 48 S HA -0.100 4.370 4.470 0.001 0.000 0.225 48 S C 1.952 176.542 174.600 -0.016 0.000 1.030 48 S CA 0.554 58.843 58.200 0.148 0.000 0.999 48 S CB -0.007 63.312 63.200 0.199 0.000 0.844 48 S HN 0.092 nan 8.310 nan 0.000 0.459 49 I N 2.120 122.581 120.570 -0.181 0.000 2.315 49 I HA -0.106 4.064 4.170 0.001 0.000 0.248 49 I C 1.947 177.969 176.117 -0.158 0.000 1.117 49 I CA 1.288 62.470 61.300 -0.197 0.000 1.404 49 I CB -1.432 36.402 38.000 -0.277 0.000 1.071 49 I HN 0.295 nan 8.210 nan 0.000 0.419 50 D N 0.800 121.099 120.400 -0.169 0.000 2.117 50 D HA -0.158 4.483 4.640 0.001 0.000 0.197 50 D C 2.077 178.155 176.300 -0.371 0.000 0.987 50 D CA 0.943 54.778 54.000 -0.274 0.000 0.829 50 D CB -0.055 40.615 40.800 -0.217 0.000 0.961 50 D HN 0.333 nan 8.370 nan 0.000 0.460 51 E N 0.280 120.431 120.200 -0.081 0.000 2.150 51 E HA -0.095 4.256 4.350 0.001 0.000 0.193 51 E C 2.255 178.848 176.600 -0.012 0.000 0.985 51 E CA 0.473 56.907 56.400 0.056 0.000 0.814 51 E CB -0.262 29.507 29.700 0.115 0.000 0.752 51 E HN 0.442 nan 8.360 nan 0.000 0.466 52 M N 0.566 120.133 119.600 -0.056 0.000 2.117 52 M HA -0.153 4.328 4.480 0.001 0.000 0.262 52 M C 2.175 178.439 176.300 -0.061 0.000 1.065 52 M CA 1.481 56.750 55.300 -0.051 0.000 1.114 52 M CB -0.319 32.245 32.600 -0.060 0.000 1.361 52 M HN -0.046 nan 8.290 nan 0.000 0.408 53 K N -0.375 119.948 120.400 -0.129 0.000 2.025 53 K HA -0.135 4.185 4.320 0.001 0.000 0.207 53 K C 1.710 178.284 176.600 -0.043 0.000 1.049 53 K CA 1.531 57.746 56.287 -0.119 0.000 0.933 53 K CB -0.407 31.979 32.500 -0.191 0.000 0.714 53 K HN 0.509 nan 8.250 nan 0.000 0.438 54 H N 0.179 119.255 119.070 0.009 0.000 2.352 54 H HA -0.111 4.446 4.556 0.001 0.000 0.299 54 H C 2.180 177.516 175.328 0.014 0.000 1.097 54 H CA 0.888 56.946 56.048 0.017 0.000 1.311 54 H CB -0.059 29.720 29.762 0.028 0.000 1.377 54 H HN 0.284 nan 8.280 nan 0.000 0.504 55 A N 1.017 123.912 122.820 0.125 0.000 1.883 55 A HA -0.276 4.044 4.320 0.001 0.000 0.217 55 A C 2.041 179.653 177.584 0.047 0.000 1.186 55 A CA 2.002 54.079 52.037 0.066 0.000 0.624 55 A CB -0.527 18.491 19.000 0.030 0.000 0.822 55 A HN 0.424 nan 8.150 nan 0.000 0.444 56 D N -0.308 120.112 120.400 0.033 0.000 2.106 56 D HA -0.176 4.464 4.640 0.001 0.000 0.191 56 D C 1.914 178.236 176.300 0.036 0.000 0.997 56 D CA 1.801 55.815 54.000 0.023 0.000 0.834 56 D CB -0.202 40.602 40.800 0.007 0.000 0.956 56 D HN 0.488 nan 8.370 nan 0.000 0.448 57 K N -0.411 120.020 120.400 0.051 0.000 2.147 57 K HA -0.081 4.240 4.320 0.001 0.000 0.205 57 K C 2.379 179.013 176.600 0.057 0.000 1.049 57 K CA 0.571 56.890 56.287 0.053 0.000 0.936 57 K CB -0.070 32.471 32.500 0.069 0.000 0.722 57 K HN 0.260 nan 8.250 nan 0.000 0.446 58 L N 0.702 121.964 121.223 0.064 0.000 2.072 58 L HA -0.148 4.192 4.340 0.001 0.000 0.205 58 L C 2.305 179.209 176.870 0.056 0.000 1.079 58 L CA 0.995 55.872 54.840 0.060 0.000 0.752 58 L CB -0.363 41.731 42.059 0.058 0.000 0.906 58 L HN 0.122 nan 8.230 nan 0.000 0.436 59 I N -0.116 120.482 120.570 0.046 0.000 2.151 59 I HA -0.322 3.848 4.170 0.001 0.000 0.243 59 I C 2.432 178.580 176.117 0.052 0.000 1.080 59 I CA 1.551 62.875 61.300 0.041 0.000 1.339 59 I CB -0.371 37.646 38.000 0.028 0.000 1.039 59 I HN 0.306 nan 8.210 nan 0.000 0.409 60 E N 0.201 120.432 120.200 0.052 0.000 2.110 60 E HA -0.257 4.094 4.350 0.001 0.000 0.193 60 E C 2.214 178.875 176.600 0.103 0.000 0.988 60 E CA 0.877 57.314 56.400 0.062 0.000 0.804 60 E CB -0.118 29.604 29.700 0.036 0.000 0.745 60 E HN 0.259 nan 8.360 nan 0.000 0.458 61 R N 1.343 121.904 120.500 0.100 0.000 2.073 61 R HA -0.055 4.285 4.340 0.001 0.000 0.229 61 R C 2.042 178.444 176.300 0.171 0.000 1.120 61 R CA 1.087 57.278 56.100 0.152 0.000 0.967 61 R CB -0.475 29.891 30.300 0.110 0.000 0.862 61 R HN 0.132 nan 8.270 nan 0.000 0.436 62 I N 0.139 120.773 120.570 0.106 0.000 2.163 62 I HA -0.293 3.877 4.170 0.001 0.000 0.243 62 I C 1.671 177.828 176.117 0.067 0.000 1.085 62 I CA 0.894 62.239 61.300 0.074 0.000 1.347 62 I CB -0.321 37.709 38.000 0.051 0.000 1.044 62 I HN 0.163 nan 8.210 nan 0.000 0.408 63 L N -0.143 121.129 121.223 0.081 0.000 2.083 63 L HA -0.224 4.116 4.340 0.001 0.000 0.209 63 L C 2.338 179.265 176.870 0.096 0.000 1.083 63 L CA 1.809 56.693 54.840 0.073 0.000 0.752 63 L CB -1.387 40.717 42.059 0.074 0.000 0.899 63 L HN 0.230 nan 8.230 nan 0.000 0.433 64 F N 0.098 120.054 119.950 0.011 0.000 2.171 64 F HA -0.166 4.361 4.527 0.001 0.000 0.300 64 F C 1.958 177.764 175.800 0.010 0.000 1.090 64 F CA 1.332 59.338 58.000 0.011 0.000 1.293 64 F CB -0.248 38.760 39.000 0.013 0.000 1.013 64 F HN -0.002 nan 8.300 nan 0.000 0.486 65 L N 0.419 121.535 121.223 -0.179 0.000 2.645 65 L HA 0.052 4.393 4.340 0.001 0.000 0.235 65 L C 0.473 177.243 176.870 -0.167 0.000 1.150 65 L CA 0.550 55.233 54.840 -0.260 0.000 0.911 65 L CB -0.840 41.176 42.059 -0.071 0.000 1.077 65 L HN 0.204 nan 8.230 nan 0.000 0.438 66 E N -0.735 119.390 120.200 -0.126 0.000 2.868 66 E HA -0.170 4.181 4.350 0.001 0.000 0.278 66 E C 0.764 177.337 176.600 -0.044 0.000 1.009 66 E CA 0.272 56.624 56.400 -0.080 0.000 0.856 66 E CB -1.406 28.232 29.700 -0.103 0.000 1.428 66 E HN 0.647 nan 8.360 nan 0.000 0.423 67 G N -0.085 108.700 108.800 -0.025 0.000 2.537 67 G HA2 0.648 4.608 3.960 0.001 0.000 0.297 67 G HA3 0.648 4.608 3.960 0.001 0.000 0.297 67 G C -0.346 174.552 174.900 -0.003 0.000 1.310 67 G CA -0.788 44.305 45.100 -0.011 0.000 1.027 67 G HN 0.042 nan 8.290 nan 0.000 0.505 68 L N 1.170 122.392 121.223 -0.003 0.000 2.316 68 L HA 0.317 4.657 4.340 0.001 0.000 0.280 68 L C -2.262 174.609 176.870 0.002 0.000 1.006 68 L CA -1.596 53.244 54.840 -0.001 0.000 0.836 68 L CB 2.358 44.413 42.059 -0.007 0.000 1.221 68 L HN 0.239 nan 8.230 nan 0.000 0.418 69 P HA 0.049 nan 4.420 nan 0.000 0.271 69 P C -0.839 176.462 177.300 0.001 0.000 1.220 69 P CA -0.186 62.919 63.100 0.009 0.000 0.768 69 P CB 0.509 32.217 31.700 0.013 0.000 0.848 70 N N 3.363 122.062 118.700 -0.002 0.000 2.462 70 N HA 0.151 4.891 4.740 0.001 0.000 0.242 70 N C -0.374 175.131 175.510 -0.009 0.000 1.010 70 N CA -0.126 52.919 53.050 -0.008 0.000 0.939 70 N CB 0.042 38.522 38.487 -0.012 0.000 1.127 70 N HN 0.123 nan 8.380 nan 0.000 0.509 71 L N 2.732 123.948 121.223 -0.012 0.000 2.857 71 L HA 0.291 4.631 4.340 0.001 0.000 0.249 71 L C 1.709 178.567 176.870 -0.020 0.000 1.172 71 L CA 0.131 54.961 54.840 -0.016 0.000 0.980 71 L CB 0.330 42.379 42.059 -0.016 0.000 1.299 71 L HN 0.508 nan 8.230 nan 0.000 0.535 72 Q N -0.061 119.728 119.800 -0.019 0.000 2.259 72 Q HA 0.063 4.404 4.340 0.001 0.000 0.201 72 Q C -0.092 175.895 176.000 -0.021 0.000 0.938 72 Q CA 0.978 56.769 55.803 -0.020 0.000 0.872 72 Q CB 0.489 29.217 28.738 -0.017 0.000 0.971 72 Q HN 0.227 nan 8.270 nan 0.000 0.494 73 D N 0.902 121.290 120.400 -0.021 0.000 2.313 73 D HA 0.237 4.877 4.640 0.001 0.000 0.239 73 D C -1.076 175.209 176.300 -0.025 0.000 1.142 73 D CA -0.187 53.800 54.000 -0.022 0.000 0.847 73 D CB 1.200 41.987 40.800 -0.021 0.000 1.082 73 D HN 0.118 nan 8.370 nan 0.000 0.480 74 L N 2.897 124.104 121.223 -0.027 0.000 2.316 74 L HA 0.522 4.862 4.340 0.001 0.000 0.280 74 L C 0.539 177.392 176.870 -0.029 0.000 1.006 74 L CA -0.357 54.464 54.840 -0.031 0.000 0.836 74 L CB 1.411 43.449 42.059 -0.035 0.000 1.221 74 L HN 0.353 nan 8.230 nan 0.000 0.418 75 G N 2.200 110.982 108.800 -0.029 0.000 2.489 75 G HA2 0.228 4.189 3.960 0.001 0.000 0.271 75 G HA3 0.228 4.189 3.960 0.001 0.000 0.271 75 G C -0.829 174.054 174.900 -0.028 0.000 1.427 75 G CA -0.569 44.516 45.100 -0.025 0.000 1.057 75 G HN 0.527 nan 8.290 nan 0.000 0.532 76 K N -0.594 119.792 120.400 -0.022 0.000 2.297 76 K HA 0.337 4.657 4.320 0.001 0.000 0.286 76 K C -0.220 176.364 176.600 -0.026 0.000 1.053 76 K CA -0.666 55.609 56.287 -0.019 0.000 0.940 76 K CB 0.321 32.816 32.500 -0.009 0.000 1.019 76 K HN 0.314 nan 8.250 nan 0.000 0.475 77 L N 4.726 125.930 121.223 -0.033 0.000 2.380 77 L HA 0.363 4.703 4.340 0.001 0.000 0.273 77 L C 0.274 177.131 176.870 -0.021 0.000 1.138 77 L CA 0.156 54.967 54.840 -0.048 0.000 0.832 77 L CB 0.792 42.814 42.059 -0.062 0.000 1.124 77 L HN 0.615 nan 8.230 nan 0.000 0.454 78 L N 5.311 126.529 121.223 -0.008 0.000 2.360 78 L HA 0.374 4.715 4.340 0.001 0.000 0.265 78 L C -0.534 176.392 176.870 0.093 0.000 1.066 78 L CA -0.403 54.465 54.840 0.046 0.000 0.929 78 L CB 0.295 42.398 42.059 0.074 0.000 1.306 78 L HN 0.329 nan 8.230 nan 0.000 0.434 79 I N 2.194 122.816 120.570 0.087 0.000 2.325 79 I HA 0.341 4.511 4.170 0.001 0.000 0.291 79 I C 1.047 177.298 176.117 0.224 0.000 1.019 79 I CA 0.049 61.455 61.300 0.177 0.000 1.302 79 I CB 1.057 39.091 38.000 0.058 0.000 1.401 79 I HN 0.426 nan 8.210 nan 0.000 0.485 80 G N 5.274 114.255 108.800 0.301 0.000 2.522 80 G HA2 0.473 4.434 3.960 0.001 0.000 0.304 80 G HA3 0.473 4.434 3.960 0.001 0.000 0.304 80 G C 0.535 175.478 174.900 0.073 0.000 1.210 80 G CA -0.320 44.836 45.100 0.093 0.000 0.960 80 G HN 0.708 nan 8.290 nan 0.000 0.497 81 E N -1.240 119.012 120.200 0.086 0.000 2.473 81 E HA 0.087 4.438 4.350 0.001 0.000 0.204 81 E C 0.008 176.729 176.600 0.201 0.000 0.994 81 E CA -0.042 56.443 56.400 0.141 0.000 0.945 81 E CB 0.292 30.047 29.700 0.091 0.000 0.990 81 E HN 0.529 nan 8.360 nan 0.000 0.493 82 N N -0.741 118.039 118.700 0.134 0.000 2.732 82 N HA 0.122 4.862 4.740 0.001 0.000 0.259 82 N C 0.252 175.856 175.510 0.157 0.000 1.402 82 N CA -0.552 52.549 53.050 0.084 0.000 0.829 82 N CB 1.019 39.487 38.487 -0.031 0.000 1.495 82 N HN -0.319 nan 8.380 nan 0.000 0.511 83 T N -0.411 114.289 114.554 0.242 0.000 2.665 83 T HA -0.248 4.102 4.350 0.001 0.000 0.268 83 T C 1.373 176.233 174.700 0.266 0.000 1.035 83 T CA 2.091 64.471 62.100 0.467 0.000 1.151 83 T CB -0.371 68.784 68.868 0.477 0.000 0.862 83 T HN 0.651 nan 8.240 nan 0.000 0.438 84 Q N 0.412 120.278 119.800 0.111 0.000 2.079 84 Q HA -0.116 4.225 4.340 0.001 0.000 0.200 84 Q C 2.213 178.233 176.000 0.034 0.000 0.974 84 Q CA 1.378 57.200 55.803 0.031 0.000 0.840 84 Q CB 0.012 28.741 28.738 -0.016 0.000 0.898 84 Q HN 0.610 nan 8.270 nan 0.000 0.430 85 E N -0.174 120.048 120.200 0.036 0.000 2.150 85 E HA -0.185 4.166 4.350 0.001 0.000 0.193 85 E C 2.007 178.620 176.600 0.021 0.000 0.985 85 E CA 1.153 57.571 56.400 0.030 0.000 0.814 85 E CB -0.085 29.634 29.700 0.032 0.000 0.752 85 E HN 0.457 nan 8.360 nan 0.000 0.466 86 M N 0.566 120.141 119.600 -0.041 0.000 2.086 86 M HA -0.175 4.306 4.480 0.001 0.000 0.261 86 M C 2.300 178.605 176.300 0.007 0.000 1.067 86 M CA 1.435 56.561 55.300 -0.290 0.000 1.116 86 M CB -0.285 31.861 32.600 -0.758 0.000 1.348 86 M HN 0.080 nan 8.290 nan 0.000 0.407 87 L N -0.473 120.840 121.223 0.150 0.000 2.042 87 L HA -0.247 4.093 4.340 0.001 0.000 0.210 87 L C 2.676 179.603 176.870 0.095 0.000 1.076 87 L CA 1.263 56.198 54.840 0.159 0.000 0.749 87 L CB -0.663 41.438 42.059 0.070 0.000 0.893 87 L HN 0.301 nan 8.230 nan 0.000 0.432 88 Q N -0.544 119.292 119.800 0.061 0.000 2.119 88 Q HA -0.176 4.164 4.340 0.001 0.000 0.201 88 Q C 2.318 178.369 176.000 0.085 0.000 0.972 88 Q CA 1.908 57.740 55.803 0.048 0.000 0.847 88 Q CB -0.457 28.297 28.738 0.026 0.000 0.903 88 Q HN 0.499 nan 8.270 nan 0.000 0.433 89 C N 0.643 120.019 119.300 0.127 0.000 2.425 89 C HA -0.107 4.354 4.460 0.001 0.000 0.277 89 C C 2.036 177.162 174.990 0.228 0.000 1.280 89 C CA 0.858 59.981 59.018 0.175 0.000 1.744 89 C CB -0.915 26.974 27.740 0.248 0.000 1.989 89 C HN 0.572 nan 8.230 nan 0.000 0.491 90 D N 0.500 121.077 120.400 0.294 0.000 2.117 90 D HA -0.096 4.544 4.640 0.001 0.000 0.197 90 D C 1.900 178.299 176.300 0.165 0.000 0.987 90 D CA 0.789 54.996 54.000 0.345 0.000 0.829 90 D CB -0.497 40.485 40.800 0.303 0.000 0.961 90 D HN 0.283 nan 8.370 nan 0.000 0.460 91 L N 1.104 122.375 121.223 0.079 0.000 2.017 91 L HA -0.114 4.226 4.340 0.001 0.000 0.208 91 L C 1.507 178.404 176.870 0.046 0.000 1.073 91 L CA 1.659 56.511 54.840 0.019 0.000 0.745 91 L CB -0.824 41.236 42.059 0.003 0.000 0.894 91 L HN -0.089 nan 8.230 nan 0.000 0.432 92 N N -0.312 118.426 118.700 0.064 0.000 2.069 92 N HA -0.221 4.520 4.740 0.001 0.000 0.191 92 N C 1.832 177.382 175.510 0.067 0.000 1.031 92 N CA 1.661 54.746 53.050 0.058 0.000 0.852 92 N CB -0.666 37.856 38.487 0.058 0.000 1.018 92 N HN 0.293 nan 8.380 nan 0.000 0.423 93 L N 1.937 123.217 121.223 0.096 0.000 2.012 93 L HA -0.158 4.183 4.340 0.001 0.000 0.210 93 L C 2.019 178.949 176.870 0.100 0.000 1.073 93 L CA 1.733 56.630 54.840 0.095 0.000 0.748 93 L CB -0.455 41.678 42.059 0.123 0.000 0.891 93 L HN 0.129 nan 8.230 nan 0.000 0.431 94 E N -0.524 119.748 120.200 0.121 0.000 2.110 94 E HA -0.207 4.144 4.350 0.001 0.000 0.193 94 E C 2.315 178.957 176.600 0.069 0.000 0.988 94 E CA 1.361 57.825 56.400 0.107 0.000 0.804 94 E CB -0.350 29.392 29.700 0.069 0.000 0.745 94 E HN 0.524 nan 8.360 nan 0.000 0.458 95 L N 0.852 122.106 121.223 0.052 0.000 2.046 95 L HA -0.184 4.156 4.340 0.001 0.000 0.208 95 L C 2.548 179.442 176.870 0.040 0.000 1.077 95 L CA 1.052 55.917 54.840 0.041 0.000 0.747 95 L CB -0.417 41.661 42.059 0.031 0.000 0.896 95 L HN 0.034 nan 8.230 nan 0.000 0.432 96 K N 0.929 121.354 120.400 0.042 0.000 2.026 96 K HA -0.131 4.189 4.320 0.001 0.000 0.208 96 K C 2.042 178.666 176.600 0.040 0.000 1.048 96 K CA 1.812 58.121 56.287 0.037 0.000 0.929 96 K CB -0.570 31.951 32.500 0.034 0.000 0.713 96 K HN 0.193 nan 8.250 nan 0.000 0.439 97 A N -0.420 122.430 122.820 0.050 0.000 1.908 97 A HA -0.173 4.148 4.320 0.001 0.000 0.218 97 A C 2.417 180.028 177.584 0.045 0.000 1.181 97 A CA 2.440 54.507 52.037 0.051 0.000 0.627 97 A CB -1.232 17.811 19.000 0.071 0.000 0.818 97 A HN 0.470 nan 8.150 nan 0.000 0.445 98 T N -1.267 113.315 114.554 0.047 0.000 2.942 98 T HA -0.056 4.294 4.350 0.001 0.000 0.265 98 T C 1.987 176.706 174.700 0.033 0.000 1.062 98 T CA 1.668 63.792 62.100 0.040 0.000 1.139 98 T CB -0.125 68.770 68.868 0.045 0.000 0.883 98 T HN 0.616 nan 8.240 nan 0.000 0.468 99 K N 0.764 121.185 120.400 0.034 0.000 2.057 99 K HA -0.102 4.218 4.320 0.001 0.000 0.206 99 K C 1.761 178.384 176.600 0.038 0.000 1.050 99 K CA 1.578 57.885 56.287 0.033 0.000 0.935 99 K CB -0.043 32.476 32.500 0.031 0.000 0.715 99 K HN 0.136 nan 8.250 nan 0.000 0.439 100 D N 0.552 120.979 120.400 0.044 0.000 2.144 100 D HA -0.147 4.493 4.640 0.001 0.000 0.199 100 D C 1.784 178.118 176.300 0.057 0.000 0.984 100 D CA 0.743 54.780 54.000 0.061 0.000 0.834 100 D CB -0.031 40.806 40.800 0.060 0.000 0.955 100 D HN 0.133 nan 8.370 nan 0.000 0.465 101 L N 0.961 122.205 121.223 0.036 0.000 2.056 101 L HA -0.077 4.264 4.340 0.001 0.000 0.207 101 L C 2.378 179.250 176.870 0.003 0.000 1.078 101 L CA 1.382 56.232 54.840 0.018 0.000 0.749 101 L CB -0.806 41.259 42.059 0.010 0.000 0.901 101 L HN -0.012 nan 8.230 nan 0.000 0.433 102 R N -0.382 120.124 120.500 0.010 0.000 2.081 102 R HA -0.174 4.166 4.340 0.001 0.000 0.235 102 R C 2.048 178.341 176.300 -0.011 0.000 1.131 102 R CA 1.520 57.622 56.100 0.004 0.000 0.960 102 R CB -0.254 30.055 30.300 0.014 0.000 0.856 102 R HN 0.514 nan 8.270 nan 0.000 0.436 103 E N 0.486 120.685 120.200 -0.002 0.000 2.106 103 E HA -0.123 4.227 4.350 0.001 0.000 0.192 103 E C 2.023 178.513 176.600 -0.183 0.000 0.984 103 E CA 0.977 57.367 56.400 -0.017 0.000 0.806 103 E CB -0.083 29.657 29.700 0.068 0.000 0.750 103 E HN 0.355 nan 8.360 nan 0.000 0.458 104 A N 1.113 123.810 122.820 -0.206 0.000 1.969 104 A HA -0.137 4.183 4.320 0.001 0.000 0.218 104 A C 2.141 179.586 177.584 -0.231 0.000 1.169 104 A CA 0.952 52.735 52.037 -0.424 0.000 0.635 104 A CB -0.427 18.515 19.000 -0.096 0.000 0.810 104 A HN 0.129 nan 8.150 nan 0.000 0.445 105 I N -0.930 119.576 120.570 -0.106 0.000 2.353 105 I HA -0.154 4.016 4.170 0.001 0.000 0.248 105 I C 2.314 178.400 176.117 -0.052 0.000 1.119 105 I CA 0.630 61.897 61.300 -0.055 0.000 1.417 105 I CB -0.151 37.839 38.000 -0.017 0.000 1.078 105 I HN 0.134 nan 8.210 nan 0.000 0.421 106 V N 0.590 120.476 119.914 -0.047 0.000 2.287 106 V HA -0.370 3.750 4.120 0.001 0.000 0.248 106 V C 2.529 178.606 176.094 -0.029 0.000 1.053 106 V CA 2.444 64.733 62.300 -0.019 0.000 1.027 106 V CB -0.818 31.006 31.823 0.001 0.000 0.646 106 V HN 0.498 nan 8.190 nan 0.000 0.447 107 H N -0.764 118.204 119.070 -0.169 0.000 2.357 107 H HA -0.170 4.386 4.556 0.001 0.000 0.301 107 H C 2.270 177.527 175.328 -0.119 0.000 1.082 107 H CA 2.212 58.168 56.048 -0.153 0.000 1.342 107 H CB -0.593 29.010 29.762 -0.264 0.000 1.389 107 H HN 0.449 nan 8.280 nan 0.000 0.511 108 C N 0.452 119.609 119.300 -0.239 0.000 2.413 108 C HA -0.129 4.332 4.460 0.001 0.000 0.276 108 C C 2.683 177.524 174.990 -0.248 0.000 1.248 108 C CA 1.481 60.356 59.018 -0.238 0.000 1.742 108 C CB -0.726 26.950 27.740 -0.107 0.000 2.017 108 C HN 0.696 nan 8.230 nan 0.000 0.481 109 E N 0.948 121.069 120.200 -0.132 0.000 2.051 109 E HA -0.233 4.118 4.350 0.001 0.000 0.192 109 E C 2.243 178.817 176.600 -0.045 0.000 0.991 109 E CA 1.623 58.004 56.400 -0.032 0.000 0.799 109 E CB -0.572 29.160 29.700 0.054 0.000 0.748 109 E HN 0.704 nan 8.360 nan 0.000 0.449 110 Q N 0.105 119.841 119.800 -0.106 0.000 2.170 110 Q HA -0.113 4.227 4.340 0.001 0.000 0.203 110 Q C 1.599 177.430 176.000 -0.280 0.000 0.976 110 Q CA 1.860 57.596 55.803 -0.112 0.000 0.858 110 Q CB 0.058 28.742 28.738 -0.090 0.000 0.907 110 Q HN 0.359 nan 8.270 nan 0.000 0.433 111 V N -3.142 116.521 119.914 -0.419 0.000 3.421 111 V HA 0.168 4.289 4.120 0.001 0.000 0.316 111 V C -0.273 175.533 176.094 -0.480 0.000 1.347 111 V CA 0.414 62.417 62.300 -0.496 0.000 1.183 111 V CB -1.262 30.308 31.823 -0.421 0.000 1.092 111 V HN 0.524 nan 8.190 nan 0.000 0.433 112 H N -0.736 118.035 119.070 -0.497 0.000 2.862 112 H HA -0.171 4.385 4.556 0.001 0.000 0.290 112 H C 0.139 174.918 175.328 -0.915 0.000 1.211 112 H CA 0.670 56.151 56.048 -0.945 0.000 1.140 112 H CB -1.154 28.355 29.762 -0.420 0.000 1.341 112 H HN 0.651 nan 8.280 nan 0.000 0.392 113 D N 0.144 120.233 120.400 -0.519 0.000 2.564 113 D HA 0.068 4.708 4.640 0.001 0.000 0.226 113 D C 0.571 176.756 176.300 -0.191 0.000 1.149 113 D CA -0.339 53.505 54.000 -0.260 0.000 0.994 113 D CB -0.180 40.534 40.800 -0.142 0.000 1.029 113 D HN 0.308 nan 8.370 nan 0.000 0.517 114 Y N 0.776 121.100 120.300 0.039 0.000 2.373 114 Y HA -0.091 4.459 4.550 0.001 0.000 0.293 114 Y C 2.327 178.240 175.900 0.022 0.000 1.129 114 Y CA 0.280 58.394 58.100 0.022 0.000 1.226 114 Y CB -0.255 38.213 38.460 0.013 0.000 1.000 114 Y HN 0.199 nan 8.280 nan 0.000 0.549 115 V N -1.383 118.625 119.914 0.157 0.000 2.453 115 V HA -0.213 3.907 4.120 0.001 0.000 0.247 115 V C 2.182 178.323 176.094 0.078 0.000 1.048 115 V CA 1.946 64.309 62.300 0.105 0.000 1.049 115 V CB -0.714 31.166 31.823 0.095 0.000 0.672 115 V HN 0.309 nan 8.190 nan 0.000 0.457 116 S N -0.395 115.345 115.700 0.068 0.000 2.368 116 S HA -0.180 4.290 4.470 0.001 0.000 0.224 116 S C 2.118 176.743 174.600 0.041 0.000 1.029 116 S CA 1.357 59.589 58.200 0.054 0.000 0.988 116 S CB -0.366 62.861 63.200 0.045 0.000 0.838 116 S HN 0.504 nan 8.310 nan 0.000 0.462 117 R N 1.248 121.772 120.500 0.041 0.000 2.083 117 R HA -0.181 4.160 4.340 0.001 0.000 0.237 117 R C 1.845 178.174 176.300 0.047 0.000 1.137 117 R CA 1.992 58.117 56.100 0.042 0.000 0.951 117 R CB -0.579 29.767 30.300 0.076 0.000 0.851 117 R HN 0.286 nan 8.270 nan 0.000 0.434 118 D N 0.385 120.822 120.400 0.061 0.000 2.097 118 D HA -0.174 4.466 4.640 0.001 0.000 0.195 118 D C 2.084 178.403 176.300 0.031 0.000 0.989 118 D CA 0.980 55.008 54.000 0.045 0.000 0.827 118 D CB -0.139 40.689 40.800 0.048 0.000 0.966 118 D HN 0.237 nan 8.370 nan 0.000 0.456 119 L N -0.071 121.171 121.223 0.033 0.000 1.990 119 L HA -0.196 4.144 4.340 0.001 0.000 0.213 119 L C 2.347 179.223 176.870 0.011 0.000 1.072 119 L CA 1.282 56.138 54.840 0.027 0.000 0.755 119 L CB -0.207 41.873 42.059 0.035 0.000 0.889 119 L HN 0.143 nan 8.230 nan 0.000 0.432 120 L N -0.443 120.787 121.223 0.010 0.000 2.141 120 L HA -0.213 4.127 4.340 0.001 0.000 0.209 120 L C 2.693 179.554 176.870 -0.016 0.000 1.094 120 L CA 1.094 55.930 54.840 -0.007 0.000 0.763 120 L CB -0.704 41.356 42.059 0.002 0.000 0.908 120 L HN 0.307 nan 8.230 nan 0.000 0.437 121 K N 0.413 120.813 120.400 0.000 0.000 2.057 121 K HA -0.193 4.128 4.320 0.001 0.000 0.206 121 K C 1.485 178.084 176.600 -0.002 0.000 1.050 121 K CA 1.641 57.929 56.287 0.003 0.000 0.935 121 K CB -0.080 32.429 32.500 0.015 0.000 0.715 121 K HN 0.232 nan 8.250 nan 0.000 0.439 122 D N 1.052 121.452 120.400 0.001 0.000 2.123 122 D HA -0.149 4.492 4.640 0.001 0.000 0.196 122 D C 2.010 178.287 176.300 -0.038 0.000 0.992 122 D CA 1.115 55.118 54.000 0.005 0.000 0.833 122 D CB -0.203 40.613 40.800 0.026 0.000 0.954 122 D HN 0.291 nan 8.370 nan 0.000 0.455 123 I N 0.236 120.737 120.570 -0.116 0.000 2.226 123 I HA -0.225 3.945 4.170 0.001 0.000 0.245 123 I C 2.290 178.295 176.117 -0.188 0.000 1.100 123 I CA 0.443 61.546 61.300 -0.329 0.000 1.374 123 I CB -0.103 37.687 38.000 -0.349 0.000 1.057 123 I HN 0.021 nan 8.210 nan 0.000 0.413 124 L N 1.030 122.205 121.223 -0.079 0.000 2.093 124 L HA -0.208 4.132 4.340 0.001 0.000 0.208 124 L C 2.410 179.285 176.870 0.008 0.000 1.085 124 L CA 1.872 56.699 54.840 -0.022 0.000 0.755 124 L CB -0.714 41.341 42.059 -0.005 0.000 0.904 124 L HN 0.262 nan 8.230 nan 0.000 0.435 125 E N -1.204 119.002 120.200 0.010 0.000 2.077 125 E HA -0.257 4.093 4.350 0.001 0.000 0.193 125 E C 2.220 178.857 176.600 0.061 0.000 0.989 125 E CA 1.350 57.772 56.400 0.035 0.000 0.800 125 E CB -0.204 29.516 29.700 0.034 0.000 0.746 125 E HN 0.580 nan 8.360 nan 0.000 0.452 126 S N -0.143 115.595 115.700 0.063 0.000 2.406 126 S HA -0.115 4.356 4.470 0.001 0.000 0.228 126 S C 1.697 176.390 174.600 0.155 0.000 1.020 126 S CA 0.940 59.212 58.200 0.121 0.000 0.965 126 S CB -0.185 63.132 63.200 0.195 0.000 0.798 126 S HN 0.267 nan 8.310 nan 0.000 0.488 127 E N 1.463 121.731 120.200 0.113 0.000 2.107 127 E HA -0.079 4.271 4.350 0.001 0.000 0.191 127 E C 2.049 178.745 176.600 0.160 0.000 0.982 127 E CA 1.010 57.511 56.400 0.167 0.000 0.809 127 E CB -0.480 29.288 29.700 0.113 0.000 0.756 127 E HN 0.737 nan 8.360 nan 0.000 0.459 128 E N 0.997 121.262 120.200 0.109 0.000 2.118 128 E HA -0.185 4.165 4.350 0.001 0.000 0.195 128 E C 1.986 178.662 176.600 0.126 0.000 0.992 128 E CA 0.900 57.358 56.400 0.098 0.000 0.804 128 E CB -0.065 29.676 29.700 0.068 0.000 0.741 128 E HN 0.376 nan 8.360 nan 0.000 0.458 129 E N -0.159 120.127 120.200 0.144 0.000 2.106 129 E HA -0.193 4.157 4.350 0.001 0.000 0.192 129 E C 2.052 178.806 176.600 0.257 0.000 0.984 129 E CA 0.800 57.300 56.400 0.166 0.000 0.806 129 E CB -0.158 29.624 29.700 0.137 0.000 0.750 129 E HN 0.418 nan 8.360 nan 0.000 0.458 130 H N 0.470 119.625 119.070 0.142 0.000 2.389 130 H HA -0.051 4.506 4.556 0.001 0.000 0.299 130 H C 2.211 177.661 175.328 0.202 0.000 1.081 130 H CA 0.820 56.974 56.048 0.177 0.000 1.345 130 H CB 0.149 30.004 29.762 0.155 0.000 1.393 130 H HN 0.091 nan 8.280 nan 0.000 0.520 131 I N 0.834 121.492 120.570 0.146 0.000 2.194 131 I HA -0.295 3.876 4.170 0.001 0.000 0.246 131 I C 2.355 178.519 176.117 0.078 0.000 1.093 131 I CA 1.583 62.913 61.300 0.049 0.000 1.355 131 I CB -0.283 37.746 38.000 0.048 0.000 1.046 131 I HN 0.381 nan 8.210 nan 0.000 0.413 132 D N 0.270 120.746 120.400 0.126 0.000 2.084 132 D HA -0.284 4.356 4.640 0.001 0.000 0.194 132 D C 2.120 178.497 176.300 0.128 0.000 0.990 132 D CA 1.508 55.573 54.000 0.109 0.000 0.826 132 D CB -0.289 40.585 40.800 0.124 0.000 0.971 132 D HN 0.396 nan 8.370 nan 0.000 0.453 133 Y N 0.343 120.702 120.300 0.097 0.000 2.114 133 Y HA -0.205 4.345 4.550 0.001 0.000 0.282 133 Y C 1.989 177.907 175.900 0.031 0.000 1.165 133 Y CA 1.394 59.546 58.100 0.087 0.000 1.148 133 Y CB -0.426 38.147 38.460 0.189 0.000 0.972 133 Y HN 0.003 nan 8.280 nan 0.000 0.504 134 L N 0.965 122.194 121.223 0.009 0.000 2.017 134 L HA -0.191 4.150 4.340 0.001 0.000 0.208 134 L C 2.368 179.130 176.870 -0.180 0.000 1.073 134 L CA 1.917 56.673 54.840 -0.140 0.000 0.745 134 L CB -1.443 40.578 42.059 -0.064 0.000 0.894 134 L HN 0.365 nan 8.230 nan 0.000 0.432 135 E N -1.237 118.901 120.200 -0.103 0.000 2.085 135 E HA -0.212 4.138 4.350 0.001 0.000 0.194 135 E C 1.954 178.479 176.600 -0.124 0.000 0.994 135 E CA 1.762 58.106 56.400 -0.094 0.000 0.801 135 E CB -0.125 29.548 29.700 -0.046 0.000 0.743 135 E HN 0.491 nan 8.360 nan 0.000 0.453 136 T N 1.380 115.853 114.554 -0.136 0.000 2.652 136 T HA -0.182 4.168 4.350 0.001 0.000 0.267 136 T C 1.794 176.365 174.700 -0.215 0.000 1.039 136 T CA 1.188 63.201 62.100 -0.144 0.000 1.153 136 T CB -0.165 68.637 68.868 -0.110 0.000 0.863 136 T HN 0.089 nan 8.240 nan 0.000 0.428 137 Q N 0.575 120.156 119.800 -0.365 0.000 2.061 137 Q HA -0.021 4.319 4.340 0.001 0.000 0.204 137 Q C 2.433 178.147 176.000 -0.477 0.000 0.984 137 Q CA 0.993 56.542 55.803 -0.423 0.000 0.846 137 Q CB -0.874 27.532 28.738 -0.554 0.000 0.902 137 Q HN 0.346 nan 8.270 nan 0.000 0.421 138 L N 0.200 121.218 121.223 -0.343 0.000 2.012 138 L HA -0.104 4.237 4.340 0.001 0.000 0.210 138 L C 2.383 179.119 176.870 -0.223 0.000 1.073 138 L CA 2.173 56.849 54.840 -0.273 0.000 0.748 138 L CB -1.944 40.012 42.059 -0.172 0.000 0.891 138 L HN 0.319 nan 8.230 nan 0.000 0.431 139 G N -0.618 108.081 108.800 -0.167 0.000 2.469 139 G HA2 -0.265 3.696 3.960 0.001 0.000 0.219 139 G HA3 -0.265 3.696 3.960 0.001 0.000 0.219 139 G C 1.790 176.623 174.900 -0.113 0.000 1.150 139 G CA 0.940 45.971 45.100 -0.116 0.000 0.763 139 G HN 0.367 nan 8.290 nan 0.000 0.561 140 L N 0.045 121.188 121.223 -0.134 0.000 2.093 140 L HA 0.028 4.369 4.340 0.001 0.000 0.208 140 L C 2.842 179.657 176.870 -0.092 0.000 1.085 140 L CA 0.455 55.259 54.840 -0.059 0.000 0.755 140 L CB -0.302 41.803 42.059 0.076 0.000 0.904 140 L HN 0.198 nan 8.230 nan 0.000 0.435 141 I N -0.500 119.883 120.570 -0.313 0.000 2.194 141 I HA -0.315 3.855 4.170 0.001 0.000 0.246 141 I C 2.601 178.648 176.117 -0.116 0.000 1.093 141 I CA 1.187 62.317 61.300 -0.283 0.000 1.355 141 I CB -0.268 37.482 38.000 -0.416 0.000 1.046 141 I HN 0.402 nan 8.210 nan 0.000 0.413 142 Q N 0.623 120.357 119.800 -0.109 0.000 2.172 142 Q HA -0.132 4.209 4.340 0.001 0.000 0.200 142 Q C 2.088 178.066 176.000 -0.037 0.000 0.964 142 Q CA 1.216 56.980 55.803 -0.064 0.000 0.855 142 Q CB -0.150 28.550 28.738 -0.062 0.000 0.918 142 Q HN 0.552 nan 8.270 nan 0.000 0.444 143 K N 0.311 120.693 120.400 -0.030 0.000 2.098 143 K HA -0.032 4.289 4.320 0.001 0.000 0.203 143 K C 2.036 178.639 176.600 0.005 0.000 1.051 143 K CA 1.342 57.623 56.287 -0.010 0.000 0.957 143 K CB 0.249 32.746 32.500 -0.005 0.000 0.738 143 K HN 0.165 nan 8.250 nan 0.000 0.447 144 V N -2.807 117.121 119.914 0.024 0.000 3.643 144 V HA 0.379 4.499 4.120 0.001 0.000 0.280 144 V C 0.415 176.532 176.094 0.039 0.000 1.351 144 V CA 0.216 62.540 62.300 0.039 0.000 1.073 144 V CB -0.109 31.755 31.823 0.068 0.000 0.863 144 V HN 0.322 nan 8.190 nan 0.000 0.436 145 G N 0.315 109.132 108.800 0.029 0.000 2.712 145 G HA2 -0.100 3.861 3.960 0.001 0.000 0.686 145 G HA3 -0.100 3.861 3.960 0.001 0.000 0.686 145 G C -0.389 174.542 174.900 0.052 0.000 1.181 145 G CA -0.112 45.001 45.100 0.021 0.000 0.762 145 G HN 0.715 nan 8.290 nan 0.000 0.641 146 L N 0.829 122.070 121.223 0.031 0.000 2.012 146 L HA 0.049 4.389 4.340 0.001 0.000 0.210 146 L C 2.568 179.489 176.870 0.086 0.000 1.073 146 L CA 3.098 57.972 54.840 0.058 0.000 0.748 146 L CB -0.640 41.428 42.059 0.014 0.000 0.891 146 L HN 0.823 nan 8.230 nan 0.000 0.431 147 E N -0.667 119.559 120.200 0.042 0.000 2.085 147 E HA -0.231 4.120 4.350 0.001 0.000 0.194 147 E C 1.889 178.506 176.600 0.029 0.000 0.994 147 E CA 1.313 57.728 56.400 0.026 0.000 0.801 147 E CB -0.185 29.518 29.700 0.005 0.000 0.743 147 E HN 0.531 nan 8.360 nan 0.000 0.453 148 N N 0.120 118.844 118.700 0.040 0.000 2.142 148 N HA -0.152 4.589 4.740 0.001 0.000 0.186 148 N C 1.562 177.099 175.510 0.044 0.000 1.023 148 N CA 0.806 53.872 53.050 0.027 0.000 0.852 148 N CB -0.404 38.101 38.487 0.030 0.000 0.998 148 N HN 0.236 nan 8.380 nan 0.000 0.424 149 Y N 1.701 122.004 120.300 0.005 0.000 2.114 149 Y HA -0.117 4.433 4.550 0.001 0.000 0.284 149 Y C 2.128 178.082 175.900 0.091 0.000 1.143 149 Y CA 1.476 59.600 58.100 0.040 0.000 1.135 149 Y CB -0.431 38.022 38.460 -0.012 0.000 0.980 149 Y HN -0.030 nan 8.280 nan 0.000 0.499 150 L N 0.208 121.473 121.223 0.070 0.000 1.989 150 L HA -0.317 4.024 4.340 0.001 0.000 0.211 150 L C 2.705 179.534 176.870 -0.068 0.000 1.071 150 L CA 2.049 56.888 54.840 -0.001 0.000 0.749 150 L CB -0.926 41.160 42.059 0.045 0.000 0.890 150 L HN 0.352 nan 8.230 nan 0.000 0.431 151 Q N -0.006 119.753 119.800 -0.069 0.000 2.112 151 Q HA -0.238 4.102 4.340 0.001 0.000 0.206 151 Q C 2.087 177.972 176.000 -0.191 0.000 0.987 151 Q CA 2.146 57.878 55.803 -0.118 0.000 0.858 151 Q CB -0.020 28.667 28.738 -0.085 0.000 0.905 151 Q HN 0.398 nan 8.270 nan 0.000 0.420 152 S N -0.699 114.875 115.700 -0.210 0.000 2.603 152 S HA -0.064 4.407 4.470 0.001 0.000 0.229 152 S C 0.116 174.361 174.600 -0.592 0.000 0.972 152 S CA 0.528 58.525 58.200 -0.339 0.000 0.935 152 S CB -0.077 62.917 63.200 -0.344 0.000 0.769 152 S HN 0.465 nan 8.310 nan 0.000 0.536 153 H N -0.862 118.012 119.070 -0.326 0.000 2.785 153 H HA 0.395 4.951 4.556 0.001 0.000 0.268 153 H C 1.446 176.653 175.328 -0.203 0.000 1.153 153 H CA -0.136 55.737 56.048 -0.293 0.000 1.111 153 H CB 0.143 29.651 29.762 -0.423 0.000 1.633 153 H HN 0.247 nan 8.280 nan 0.000 0.576 154 M N -0.551 118.941 119.600 -0.181 0.000 2.123 154 M HA -0.012 4.469 4.480 0.001 0.000 0.263 154 M C 0.120 176.352 176.300 -0.113 0.000 1.069 154 M CA 1.490 56.670 55.300 -0.199 0.000 1.133 154 M CB 0.044 32.389 32.600 -0.427 0.000 1.356 154 M HN 0.339 nan 8.290 nan 0.000 0.415 155 H N 0.049 119.092 119.070 -0.045 0.000 2.463 155 H HA 0.255 4.812 4.556 0.001 0.000 0.332 155 H C -0.466 174.833 175.328 -0.048 0.000 1.127 155 H CA -0.957 55.068 56.048 -0.038 0.000 1.238 155 H CB 1.220 30.956 29.762 -0.044 0.000 1.478 155 H HN 0.151 nan 8.280 nan 0.000 0.499 156 E N 0.000 120.264 120.200 0.107 0.000 2.725 156 E HA 0.000 4.350 4.350 0.001 0.000 0.291 156 E CA 0.000 56.431 56.400 0.052 0.000 0.976 156 E CB 0.000 29.726 29.700 0.043 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440