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 3dhr_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSANDKSNV KAVFAKIGGQ AGDLGGEALE RLFITYPQTK TYFPHFDLSH DATA SEQUENCE GSAQIKGHGK KVAEALVEAA NHIDDIAGAL SKLSDLHAQK LRVDPVNFKL DATA SEQUENCE LGHCFLVVVA VHFPSLLTPE VHASLDKFVL AVGTVLTAKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.107 176.094 0.021 0.000 1.182 1 V CA 0.000 62.308 62.300 0.013 0.000 1.235 1 V CB 0.000 31.827 31.823 0.006 0.000 1.184 2 L N 5.359 126.598 121.223 0.027 0.000 2.341 2 L HA 0.756 5.097 4.340 0.002 0.000 0.278 2 L C 0.769 177.649 176.870 0.018 0.000 1.005 2 L CA -0.413 54.445 54.840 0.031 0.000 0.818 2 L CB 2.306 44.396 42.059 0.051 0.000 1.259 2 L HN 0.722 nan 8.230 nan 0.000 0.418 3 S N 1.488 117.195 115.700 0.011 0.000 2.624 3 S HA 0.374 4.845 4.470 0.002 0.000 0.263 3 S C 1.174 175.773 174.600 -0.003 0.000 1.287 3 S CA -0.058 58.144 58.200 0.004 0.000 0.990 3 S CB 1.516 64.717 63.200 0.002 0.000 0.950 3 S HN 0.706 nan 8.310 nan 0.000 0.561 4 A N 1.154 123.971 122.820 -0.006 0.000 2.019 4 A HA -0.106 4.216 4.320 0.002 0.000 0.219 4 A C 2.106 179.678 177.584 -0.020 0.000 1.164 4 A CA 1.614 53.643 52.037 -0.012 0.000 0.644 4 A CB -1.180 17.813 19.000 -0.010 0.000 0.805 4 A HN 0.850 nan 8.150 nan 0.000 0.449 5 N N 0.428 119.118 118.700 -0.016 0.000 2.142 5 N HA -0.128 4.613 4.740 0.002 0.000 0.186 5 N C 1.133 176.626 175.510 -0.028 0.000 1.023 5 N CA 1.513 54.551 53.050 -0.020 0.000 0.852 5 N CB -0.303 38.176 38.487 -0.013 0.000 0.998 5 N HN 0.424 nan 8.380 nan 0.000 0.424 6 D N 0.629 121.016 120.400 -0.021 0.000 2.097 6 D HA -0.117 4.524 4.640 0.002 0.000 0.195 6 D C 1.747 178.010 176.300 -0.061 0.000 0.989 6 D CA 1.027 55.012 54.000 -0.025 0.000 0.827 6 D CB -0.066 40.736 40.800 0.003 0.000 0.966 6 D HN 0.363 nan 8.370 nan 0.000 0.456 7 K N 0.618 120.986 120.400 -0.053 0.000 2.103 7 K HA -0.095 4.227 4.320 0.002 0.000 0.207 7 K C 2.266 178.800 176.600 -0.109 0.000 1.048 7 K CA 0.961 57.200 56.287 -0.081 0.000 0.930 7 K CB -0.168 32.305 32.500 -0.045 0.000 0.716 7 K HN -0.074 nan 8.250 nan 0.000 0.444 8 S N 0.921 116.572 115.700 -0.081 0.000 2.368 8 S HA -0.120 4.351 4.470 0.002 0.000 0.224 8 S C 1.585 176.122 174.600 -0.105 0.000 1.029 8 S CA 1.363 59.515 58.200 -0.081 0.000 0.988 8 S CB -0.226 62.941 63.200 -0.054 0.000 0.838 8 S HN 0.322 nan 8.310 nan 0.000 0.462 9 N N 0.016 118.653 118.700 -0.105 0.000 2.106 9 N HA -0.074 4.667 4.740 0.002 0.000 0.188 9 N C 1.685 177.074 175.510 -0.202 0.000 1.029 9 N CA 1.425 54.405 53.050 -0.117 0.000 0.848 9 N CB -0.128 38.313 38.487 -0.078 0.000 1.007 9 N HN 0.192 nan 8.380 nan 0.000 0.423 10 V N 1.486 121.227 119.914 -0.289 0.000 2.358 10 V HA -0.207 3.914 4.120 0.002 0.000 0.246 10 V C 1.982 177.741 176.094 -0.559 0.000 1.047 10 V CA 1.601 63.568 62.300 -0.555 0.000 1.035 10 V CB -0.371 31.007 31.823 -0.742 0.000 0.658 10 V HN 0.251 nan 8.190 nan 0.000 0.452 11 K N 0.073 120.268 120.400 -0.341 0.000 2.211 11 K HA -0.065 4.256 4.320 0.002 0.000 0.203 11 K C 2.236 178.745 176.600 -0.151 0.000 1.050 11 K CA 1.257 57.415 56.287 -0.215 0.000 0.945 11 K CB -0.323 32.092 32.500 -0.142 0.000 0.732 11 K HN 0.491 nan 8.250 nan 0.000 0.451 12 A N 0.698 123.424 122.820 -0.156 0.000 1.898 12 A HA -0.092 4.229 4.320 0.002 0.000 0.216 12 A C 2.280 179.788 177.584 -0.127 0.000 1.181 12 A CA 1.135 53.101 52.037 -0.118 0.000 0.620 12 A CB -0.460 18.479 19.000 -0.102 0.000 0.819 12 A HN 0.052 nan 8.150 nan 0.000 0.442 13 V N -0.915 118.893 119.914 -0.178 0.000 2.295 13 V HA -0.196 3.925 4.120 0.002 0.000 0.246 13 V C 2.230 178.351 176.094 0.045 0.000 1.049 13 V CA 1.807 64.024 62.300 -0.137 0.000 1.024 13 V CB -0.896 30.799 31.823 -0.214 0.000 0.648 13 V HN 0.554 nan 8.190 nan 0.000 0.447 14 F N 0.443 120.318 119.950 -0.125 0.000 2.558 14 F HA 0.173 4.702 4.527 0.002 0.000 0.298 14 F C 2.249 177.986 175.800 -0.106 0.000 1.119 14 F CA 0.225 58.168 58.000 -0.095 0.000 1.451 14 F CB -1.382 37.564 39.000 -0.090 0.000 1.091 14 F HN 0.119 nan 8.300 nan 0.000 0.563 15 A N 0.066 122.918 122.820 0.053 0.000 1.897 15 A HA -0.175 4.146 4.320 0.002 0.000 0.215 15 A C 2.273 179.816 177.584 -0.068 0.000 1.181 15 A CA 1.619 53.646 52.037 -0.016 0.000 0.620 15 A CB -0.456 18.520 19.000 -0.040 0.000 0.821 15 A HN 0.170 nan 8.150 nan 0.000 0.443 16 K N 0.462 120.784 120.400 -0.130 0.000 2.026 16 K HA -0.037 4.284 4.320 0.002 0.000 0.208 16 K C 1.606 178.000 176.600 -0.342 0.000 1.048 16 K CA 1.717 57.844 56.287 -0.267 0.000 0.929 16 K CB -0.613 31.648 32.500 -0.399 0.000 0.713 16 K HN 0.487 nan 8.250 nan 0.000 0.439 17 I N -0.082 120.325 120.570 -0.272 0.000 2.142 17 I HA -0.176 3.995 4.170 0.002 0.000 0.240 17 I C 1.849 177.931 176.117 -0.058 0.000 1.078 17 I CA 1.217 62.424 61.300 -0.154 0.000 1.343 17 I CB -0.917 37.083 38.000 -0.001 0.000 1.046 17 I HN 0.554 nan 8.210 nan 0.000 0.405 18 G N 0.585 109.359 108.800 -0.043 0.000 2.629 18 G HA2 -0.371 3.591 3.960 0.002 0.000 0.313 18 G HA3 -0.371 3.591 3.960 0.002 0.000 0.313 18 G C 0.971 175.853 174.900 -0.030 0.000 1.217 18 G CA 0.279 45.361 45.100 -0.031 0.000 0.994 18 G HN 0.536 nan 8.290 nan 0.000 0.549 19 G N -0.231 108.560 108.800 -0.014 0.000 2.848 19 G HA2 0.257 4.218 3.960 0.002 0.000 0.208 19 G HA3 0.257 4.218 3.960 0.002 0.000 0.208 19 G C 1.473 176.370 174.900 -0.005 0.000 1.152 19 G CA 1.339 46.433 45.100 -0.011 0.000 0.789 19 G HN 0.735 nan 8.290 nan 0.000 0.531 20 Q N 0.081 119.885 119.800 0.007 0.000 2.451 20 Q HA 0.306 4.647 4.340 0.002 0.000 0.206 20 Q C 2.716 178.709 176.000 -0.012 0.000 0.947 20 Q CA 0.355 56.166 55.803 0.013 0.000 0.937 20 Q CB 0.084 28.862 28.738 0.067 0.000 1.025 20 Q HN 0.407 nan 8.270 nan 0.000 0.511 21 A N 1.375 124.178 122.820 -0.028 0.000 1.903 21 A HA -0.240 4.081 4.320 0.002 0.000 0.219 21 A C 2.246 179.816 177.584 -0.024 0.000 1.191 21 A CA 1.981 53.990 52.037 -0.047 0.000 0.638 21 A CB -1.436 17.492 19.000 -0.120 0.000 0.823 21 A HN 0.498 nan 8.150 nan 0.000 0.451 22 G N -0.442 108.342 108.800 -0.027 0.000 2.459 22 G HA2 -0.289 3.672 3.960 0.002 0.000 0.217 22 G HA3 -0.289 3.672 3.960 0.002 0.000 0.217 22 G C 1.136 176.031 174.900 -0.009 0.000 1.183 22 G CA 1.365 46.454 45.100 -0.017 0.000 0.776 22 G HN 0.490 nan 8.290 nan 0.000 0.552 23 D N 0.335 120.725 120.400 -0.018 0.000 2.144 23 D HA -0.051 4.591 4.640 0.002 0.000 0.199 23 D C 2.632 178.909 176.300 -0.038 0.000 0.984 23 D CA 0.407 54.393 54.000 -0.024 0.000 0.834 23 D CB -0.246 40.536 40.800 -0.029 0.000 0.955 23 D HN 0.314 nan 8.370 nan 0.000 0.465 24 L N 0.144 121.330 121.223 -0.063 0.000 2.093 24 L HA -0.005 4.336 4.340 0.002 0.000 0.208 24 L C 2.526 179.424 176.870 0.046 0.000 1.085 24 L CA 1.231 56.027 54.840 -0.074 0.000 0.755 24 L CB -0.818 41.180 42.059 -0.101 0.000 0.904 24 L HN 0.096 nan 8.230 nan 0.000 0.435 25 G N 0.083 108.931 108.800 0.080 0.000 2.418 25 G HA2 -0.196 3.765 3.960 0.002 0.000 0.217 25 G HA3 -0.196 3.765 3.960 0.002 0.000 0.217 25 G C 1.587 176.514 174.900 0.044 0.000 1.158 25 G CA 0.776 45.928 45.100 0.086 0.000 0.771 25 G HN 0.476 nan 8.290 nan 0.000 0.545 26 G N 0.236 109.054 108.800 0.030 0.000 2.418 26 G HA2 -0.160 3.801 3.960 0.002 0.000 0.217 26 G HA3 -0.160 3.801 3.960 0.002 0.000 0.217 26 G C 1.544 176.459 174.900 0.025 0.000 1.158 26 G CA 1.115 46.233 45.100 0.031 0.000 0.771 26 G HN 0.522 nan 8.290 nan 0.000 0.545 27 E N 0.355 120.571 120.200 0.028 0.000 2.106 27 E HA 0.002 4.354 4.350 0.002 0.000 0.192 27 E C 2.776 179.388 176.600 0.020 0.000 0.984 27 E CA 0.785 57.210 56.400 0.042 0.000 0.806 27 E CB -0.172 29.565 29.700 0.063 0.000 0.750 27 E HN 0.341 nan 8.360 nan 0.000 0.458 28 A N 0.988 123.823 122.820 0.025 0.000 1.933 28 A HA -0.147 4.175 4.320 0.002 0.000 0.218 28 A C 2.158 179.696 177.584 -0.076 0.000 1.175 28 A CA 0.935 52.988 52.037 0.026 0.000 0.628 28 A CB -0.551 18.539 19.000 0.150 0.000 0.814 28 A HN 0.299 nan 8.150 nan 0.000 0.444 29 L N -1.052 120.089 121.223 -0.137 0.000 2.056 29 L HA -0.173 4.168 4.340 0.002 0.000 0.207 29 L C 2.686 179.246 176.870 -0.517 0.000 1.078 29 L CA 1.752 56.348 54.840 -0.407 0.000 0.749 29 L CB -0.381 41.504 42.059 -0.291 0.000 0.901 29 L HN 0.599 nan 8.230 nan 0.000 0.433 30 E N 0.221 120.337 120.200 -0.140 0.000 2.077 30 E HA -0.245 4.106 4.350 0.002 0.000 0.193 30 E C 2.318 178.925 176.600 0.013 0.000 0.989 30 E CA 1.135 57.555 56.400 0.034 0.000 0.800 30 E CB 0.128 29.899 29.700 0.118 0.000 0.746 30 E HN 0.358 nan 8.360 nan 0.000 0.452 31 R N 0.018 120.503 120.500 -0.024 0.000 2.092 31 R HA -0.123 4.219 4.340 0.002 0.000 0.231 31 R C 2.432 178.731 176.300 -0.001 0.000 1.119 31 R CA 0.821 56.916 56.100 -0.008 0.000 0.970 31 R CB -0.332 29.964 30.300 -0.007 0.000 0.864 31 R HN 0.222 nan 8.270 nan 0.000 0.440 32 L N 0.491 121.675 121.223 -0.064 0.000 1.989 32 L HA -0.173 4.168 4.340 0.002 0.000 0.211 32 L C 1.911 178.834 176.870 0.088 0.000 1.071 32 L CA 1.869 56.715 54.840 0.011 0.000 0.749 32 L CB -0.932 40.981 42.059 -0.242 0.000 0.890 32 L HN 0.031 nan 8.230 nan 0.000 0.431 33 F N -0.265 119.727 119.950 0.069 0.000 2.134 33 F HA -0.172 4.359 4.527 0.006 0.000 0.299 33 F C 2.583 178.408 175.800 0.042 0.000 1.097 33 F CA 1.081 59.109 58.000 0.047 0.000 1.264 33 F CB -0.964 38.035 39.000 -0.002 0.000 1.001 33 F HN 0.072 nan 8.300 nan 0.000 0.479 34 I N -0.927 119.758 120.570 0.193 0.000 2.277 34 I HA -0.215 3.956 4.170 0.002 0.000 0.243 34 I C 2.196 178.310 176.117 -0.005 0.000 1.094 34 I CA 1.460 62.812 61.300 0.087 0.000 1.393 34 I CB -0.700 37.335 38.000 0.058 0.000 1.078 34 I HN 0.051 nan 8.210 nan 0.000 0.417 35 T N -0.503 113.996 114.554 -0.092 0.000 2.857 35 T HA -0.099 4.252 4.350 0.002 0.000 0.266 35 T C -0.027 174.367 174.700 -0.510 0.000 1.048 35 T CA 1.218 63.096 62.100 -0.369 0.000 1.139 35 T CB -0.179 68.346 68.868 -0.572 0.000 0.874 35 T HN 0.149 nan 8.240 nan 0.000 0.455 36 Y N 0.488 120.842 120.300 0.091 0.000 2.748 36 Y HA 0.363 4.914 4.550 0.001 0.000 0.359 36 Y C -2.254 173.724 175.900 0.131 0.000 1.030 36 Y CA -2.997 55.161 58.100 0.097 0.000 1.169 36 Y CB 1.060 39.573 38.460 0.088 0.000 1.127 36 Y HN 0.071 nan 8.280 nan 0.000 0.644 37 P HA -0.200 nan 4.420 nan 0.000 0.225 37 P C 1.494 178.896 177.300 0.171 0.000 1.148 37 P CA 1.206 64.408 63.100 0.169 0.000 0.779 37 P CB 0.350 32.107 31.700 0.096 0.000 0.780 38 Q N 0.090 119.999 119.800 0.182 0.000 2.291 38 Q HA -0.130 4.211 4.340 0.002 0.000 0.206 38 Q C 1.391 177.524 176.000 0.222 0.000 0.976 38 Q CA 2.242 58.139 55.803 0.157 0.000 0.875 38 Q CB -1.930 26.893 28.738 0.142 0.000 0.927 38 Q HN 0.312 nan 8.270 nan 0.000 0.450 39 T N -1.253 113.490 114.554 0.315 0.000 2.962 39 T HA -0.011 4.340 4.350 0.002 0.000 0.270 39 T C 1.603 176.614 174.700 0.517 0.000 1.088 39 T CA 0.942 63.313 62.100 0.452 0.000 1.127 39 T CB -0.063 69.048 68.868 0.406 0.000 0.883 39 T HN 0.336 nan 8.240 nan 0.000 0.493 40 K N 1.377 121.959 120.400 0.305 0.000 2.211 40 K HA -0.111 4.210 4.320 0.002 0.000 0.204 40 K C 2.649 179.278 176.600 0.049 0.000 1.047 40 K CA 1.763 58.088 56.287 0.064 0.000 0.935 40 K CB -0.570 31.904 32.500 -0.043 0.000 0.728 40 K HN 0.698 nan 8.250 nan 0.000 0.452 41 T N -1.800 112.768 114.554 0.023 0.000 2.977 41 T HA -0.164 4.188 4.350 0.002 0.000 0.271 41 T C 1.562 176.094 174.700 -0.280 0.000 1.105 41 T CA 0.957 62.964 62.100 -0.155 0.000 1.116 41 T CB -0.332 68.397 68.868 -0.233 0.000 0.878 41 T HN 0.206 nan 8.240 nan 0.000 0.509 42 Y N 0.200 120.439 120.300 -0.102 0.000 2.519 42 Y HA 0.376 4.927 4.550 0.002 0.000 0.287 42 Y C 0.550 176.035 175.900 -0.692 0.000 1.128 42 Y CA -0.379 57.511 58.100 -0.350 0.000 1.282 42 Y CB 0.075 38.307 38.460 -0.380 0.000 1.027 42 Y HN 0.255 nan 8.280 nan 0.000 0.551 43 F N 0.524 120.370 119.950 -0.172 0.000 2.597 43 F HA 0.340 4.866 4.527 -0.000 0.000 0.336 43 F C -1.784 173.870 175.800 -0.242 0.000 1.432 43 F CA -2.202 55.578 58.000 -0.367 0.000 1.120 43 F CB 0.590 39.068 39.000 -0.870 0.000 1.253 43 F HN -0.118 nan 8.300 nan 0.000 0.546 44 P HA -0.148 nan 4.420 nan 0.000 0.220 44 P C 0.473 177.576 177.300 -0.329 0.000 1.148 44 P CA 1.704 64.614 63.100 -0.317 0.000 0.803 44 P CB 0.056 31.433 31.700 -0.538 0.000 0.782 45 H N -2.930 116.225 119.070 0.142 0.000 2.672 45 H HA 0.287 4.842 4.556 -0.001 0.000 0.277 45 H C 0.332 175.777 175.328 0.195 0.000 1.074 45 H CA -0.572 55.557 56.048 0.134 0.000 1.173 45 H CB -0.548 29.271 29.762 0.096 0.000 1.558 45 H HN 0.056 nan 8.280 nan 0.000 0.539 46 F N 2.084 122.070 119.950 0.060 0.000 2.529 46 F HA -0.045 4.483 4.527 0.001 0.000 0.365 46 F C 0.888 176.676 175.800 -0.020 0.000 1.102 46 F CA -0.657 57.355 58.000 0.019 0.000 1.271 46 F CB 0.535 39.506 39.000 -0.048 0.000 1.120 46 F HN 0.166 nan 8.300 nan 0.000 0.579 47 D N 5.231 125.637 120.400 0.009 0.000 2.363 47 D HA 0.035 4.676 4.640 0.002 0.000 0.263 47 D C 0.353 176.681 176.300 0.046 0.000 1.258 47 D CA 0.399 54.403 54.000 0.007 0.000 0.907 47 D CB 0.500 41.274 40.800 -0.042 0.000 1.107 47 D HN 0.484 nan 8.370 nan 0.000 0.495 48 L N 2.644 123.895 121.223 0.046 0.000 2.667 48 L HA 0.080 4.422 4.340 0.002 0.000 0.232 48 L C 1.001 177.917 176.870 0.077 0.000 1.138 48 L CA -0.294 54.577 54.840 0.052 0.000 0.921 48 L CB -0.268 41.776 42.059 -0.026 0.000 1.180 48 L HN 0.326 nan 8.230 nan 0.000 0.487 49 S N -1.273 114.464 115.700 0.062 0.000 2.563 49 S HA -0.073 4.398 4.470 0.002 0.000 0.284 49 S C 0.136 174.798 174.600 0.103 0.000 1.331 49 S CA -0.405 57.842 58.200 0.078 0.000 1.047 49 S CB 0.229 63.461 63.200 0.054 0.000 0.859 49 S HN 0.347 nan 8.310 nan 0.000 0.514 50 H N 1.936 121.032 119.070 0.044 0.000 3.125 50 H HA 0.344 4.900 4.556 0.001 0.000 0.310 50 H C 1.562 176.915 175.328 0.042 0.000 0.980 50 H CA 1.469 57.545 56.048 0.047 0.000 1.422 50 H CB -0.460 29.323 29.762 0.035 0.000 1.432 50 H HN 1.307 nan 8.280 nan 0.000 0.577 51 G N 3.992 112.481 108.800 -0.519 0.000 2.249 51 G HA2 -0.300 3.661 3.960 0.002 0.000 0.273 51 G HA3 -0.300 3.661 3.960 0.002 0.000 0.273 51 G C 0.258 175.074 174.900 -0.140 0.000 1.036 51 G CA 0.487 45.358 45.100 -0.383 0.000 0.824 51 G HN 1.044 nan 8.290 nan 0.000 0.504 52 S N -1.064 114.595 115.700 -0.068 0.000 2.585 52 S HA 0.671 5.142 4.470 0.002 0.000 0.273 52 S C 1.775 176.354 174.600 -0.035 0.000 1.339 52 S CA 0.482 58.662 58.200 -0.034 0.000 1.028 52 S CB 1.846 65.038 63.200 -0.014 0.000 0.906 52 S HN 1.703 nan 8.310 nan 0.000 0.528 53 A N 1.524 124.319 122.820 -0.043 0.000 1.972 53 A HA -0.107 4.214 4.320 0.002 0.000 0.219 53 A C 2.319 179.876 177.584 -0.045 0.000 1.169 53 A CA 1.466 53.480 52.037 -0.038 0.000 0.635 53 A CB -0.873 18.103 19.000 -0.040 0.000 0.810 53 A HN 0.926 nan 8.150 nan 0.000 0.446 54 Q N -0.708 119.027 119.800 -0.108 0.000 2.046 54 Q HA -0.079 4.262 4.340 0.002 0.000 0.200 54 Q C 2.037 178.041 176.000 0.008 0.000 0.975 54 Q CA 1.433 57.103 55.803 -0.222 0.000 0.836 54 Q CB -0.218 28.146 28.738 -0.623 0.000 0.896 54 Q HN 0.748 nan 8.270 nan 0.000 0.428 55 I N 0.554 121.186 120.570 0.105 0.000 2.202 55 I HA -0.290 3.881 4.170 0.002 0.000 0.242 55 I C 2.248 178.462 176.117 0.161 0.000 1.091 55 I CA 1.161 62.605 61.300 0.241 0.000 1.368 55 I CB -0.155 37.968 38.000 0.205 0.000 1.058 55 I HN 0.134 nan 8.210 nan 0.000 0.410 56 K N 0.630 121.073 120.400 0.072 0.000 2.032 56 K HA -0.161 4.161 4.320 0.002 0.000 0.209 56 K C 2.144 178.782 176.600 0.064 0.000 1.048 56 K CA 1.660 57.972 56.287 0.042 0.000 0.927 56 K CB -0.557 31.945 32.500 0.004 0.000 0.712 56 K HN 0.445 nan 8.250 nan 0.000 0.441 57 G N -0.008 108.837 108.800 0.075 0.000 2.418 57 G HA2 -0.294 3.667 3.960 0.002 0.000 0.217 57 G HA3 -0.294 3.667 3.960 0.002 0.000 0.217 57 G C 1.316 176.305 174.900 0.149 0.000 1.158 57 G CA 1.203 46.355 45.100 0.087 0.000 0.771 57 G HN 0.363 nan 8.290 nan 0.000 0.545 58 H N 0.499 119.660 119.070 0.151 0.000 2.395 58 H HA 0.080 4.638 4.556 0.003 0.000 0.299 58 H C 2.675 178.086 175.328 0.138 0.000 1.070 58 H CA 1.585 57.764 56.048 0.218 0.000 1.356 58 H CB -0.390 29.624 29.762 0.420 0.000 1.401 58 H HN 0.241 nan 8.280 nan 0.000 0.524 59 G N 0.461 109.335 108.800 0.124 0.000 2.440 59 G HA2 -0.335 3.626 3.960 0.002 0.000 0.218 59 G HA3 -0.335 3.626 3.960 0.002 0.000 0.218 59 G C 1.696 176.585 174.900 -0.018 0.000 1.154 59 G CA 0.866 45.986 45.100 0.032 0.000 0.767 59 G HN 0.421 nan 8.290 nan 0.000 0.552 60 K N 0.489 120.886 120.400 -0.004 0.000 2.057 60 K HA -0.073 4.248 4.320 0.002 0.000 0.207 60 K C 2.492 179.064 176.600 -0.046 0.000 1.049 60 K CA 1.311 57.587 56.287 -0.019 0.000 0.931 60 K CB -0.164 32.336 32.500 -0.001 0.000 0.714 60 K HN 0.206 nan 8.250 nan 0.000 0.440 61 K N 0.177 120.538 120.400 -0.065 0.000 2.097 61 K HA -0.099 4.222 4.320 0.002 0.000 0.206 61 K C 2.027 178.555 176.600 -0.121 0.000 1.049 61 K CA 1.293 57.529 56.287 -0.085 0.000 0.933 61 K CB -0.018 32.431 32.500 -0.085 0.000 0.717 61 K HN 0.006 nan 8.250 nan 0.000 0.442 62 V N 1.409 121.211 119.914 -0.187 0.000 2.295 62 V HA -0.252 3.870 4.120 0.002 0.000 0.246 62 V C 2.371 178.391 176.094 -0.124 0.000 1.049 62 V CA 2.083 64.292 62.300 -0.151 0.000 1.024 62 V CB -0.640 31.095 31.823 -0.147 0.000 0.648 62 V HN 0.351 nan 8.190 nan 0.000 0.447 63 A N -0.721 122.034 122.820 -0.107 0.000 1.933 63 A HA -0.237 4.084 4.320 0.002 0.000 0.218 63 A C 2.170 179.673 177.584 -0.135 0.000 1.175 63 A CA 1.799 53.762 52.037 -0.124 0.000 0.628 63 A CB -0.477 18.482 19.000 -0.068 0.000 0.814 63 A HN 0.614 nan 8.150 nan 0.000 0.444 64 E N -0.326 119.822 120.200 -0.087 0.000 2.058 64 E HA -0.191 4.161 4.350 0.002 0.000 0.194 64 E C 2.330 178.907 176.600 -0.039 0.000 0.997 64 E CA 1.120 57.485 56.400 -0.058 0.000 0.801 64 E CB -0.280 29.401 29.700 -0.032 0.000 0.746 64 E HN 0.628 nan 8.360 nan 0.000 0.450 65 A N 0.880 123.678 122.820 -0.037 0.000 1.933 65 A HA -0.149 4.173 4.320 0.002 0.000 0.218 65 A C 2.161 179.753 177.584 0.013 0.000 1.175 65 A CA 1.008 53.040 52.037 -0.007 0.000 0.628 65 A CB -0.529 18.462 19.000 -0.015 0.000 0.814 65 A HN 0.138 nan 8.150 nan 0.000 0.444 66 L N -0.744 120.457 121.223 -0.036 0.000 2.093 66 L HA -0.129 4.212 4.340 0.002 0.000 0.208 66 L C 2.504 179.470 176.870 0.161 0.000 1.085 66 L CA 0.813 55.690 54.840 0.061 0.000 0.755 66 L CB -0.480 41.491 42.059 -0.147 0.000 0.904 66 L HN 0.236 nan 8.230 nan 0.000 0.435 67 V N -0.117 119.745 119.914 -0.087 0.000 2.295 67 V HA -0.302 3.819 4.120 0.002 0.000 0.246 67 V C 2.486 178.631 176.094 0.085 0.000 1.049 67 V CA 1.962 64.217 62.300 -0.074 0.000 1.024 67 V CB -0.403 31.332 31.823 -0.147 0.000 0.648 67 V HN 0.490 nan 8.190 nan 0.000 0.447 68 E N 0.046 120.300 120.200 0.089 0.000 2.077 68 E HA -0.218 4.133 4.350 0.002 0.000 0.193 68 E C 2.228 178.973 176.600 0.241 0.000 0.989 68 E CA 1.302 57.793 56.400 0.151 0.000 0.800 68 E CB -0.181 29.609 29.700 0.150 0.000 0.746 68 E HN 0.572 nan 8.360 nan 0.000 0.452 69 A N 0.883 123.855 122.820 0.255 0.000 2.015 69 A HA -0.058 4.264 4.320 0.002 0.000 0.219 69 A C 2.259 180.075 177.584 0.388 0.000 1.163 69 A CA 1.536 53.765 52.037 0.320 0.000 0.646 69 A CB -0.443 18.731 19.000 0.290 0.000 0.806 69 A HN 0.387 nan 8.150 nan 0.000 0.448 70 A N 1.336 124.362 122.820 0.344 0.000 1.872 70 A HA -0.146 4.175 4.320 0.002 0.000 0.214 70 A C 1.524 179.118 177.584 0.017 0.000 1.187 70 A CA 1.459 53.568 52.037 0.121 0.000 0.614 70 A CB -0.781 18.384 19.000 0.276 0.000 0.826 70 A HN 0.738 nan 8.150 nan 0.000 0.442 71 N N -0.903 117.780 118.700 -0.030 0.000 2.362 71 N HA 0.096 4.837 4.740 0.002 0.000 0.204 71 N C -0.224 175.038 175.510 -0.413 0.000 1.166 71 N CA 0.432 53.365 53.050 -0.196 0.000 0.831 71 N CB -0.151 38.200 38.487 -0.226 0.000 1.008 71 N HN 0.684 nan 8.380 nan 0.000 0.472 72 H N -0.570 118.539 119.070 0.066 0.000 2.790 72 H HA 0.279 4.836 4.556 0.002 0.000 0.232 72 H C 0.584 175.955 175.328 0.071 0.000 1.313 72 H CA -0.329 55.752 56.048 0.055 0.000 1.011 72 H CB 0.372 30.165 29.762 0.051 0.000 2.105 72 H HN 0.127 nan 8.280 nan 0.000 0.580 73 I N 0.267 120.916 120.570 0.131 0.000 2.830 73 I HA -0.170 4.001 4.170 0.002 0.000 0.263 73 I C 0.918 177.095 176.117 0.100 0.000 1.230 73 I CA 1.233 62.610 61.300 0.128 0.000 1.480 73 I CB 0.237 38.267 38.000 0.049 0.000 1.095 73 I HN 0.441 nan 8.210 nan 0.000 0.455 74 D N 0.201 120.651 120.400 0.084 0.000 2.323 74 D HA -0.068 4.573 4.640 0.002 0.000 0.209 74 D C 0.111 176.448 176.300 0.062 0.000 0.973 74 D CA 0.824 54.861 54.000 0.062 0.000 0.874 74 D CB 0.173 41.003 40.800 0.050 0.000 0.930 74 D HN 0.307 nan 8.370 nan 0.000 0.521 75 D N -0.160 120.290 120.400 0.084 0.000 2.586 75 D HA 0.189 4.830 4.640 0.002 0.000 0.254 75 D C 0.886 177.222 176.300 0.060 0.000 1.248 75 D CA -0.261 53.771 54.000 0.053 0.000 0.843 75 D CB 0.217 41.034 40.800 0.028 0.000 1.332 75 D HN -0.146 nan 8.370 nan 0.000 0.523 76 I N 1.011 121.616 120.570 0.058 0.000 2.353 76 I HA -0.066 4.105 4.170 0.002 0.000 0.248 76 I C 2.398 178.513 176.117 -0.003 0.000 1.119 76 I CA 0.858 62.188 61.300 0.050 0.000 1.417 76 I CB 0.009 38.030 38.000 0.035 0.000 1.078 76 I HN 0.367 nan 8.210 nan 0.000 0.421 77 A N 0.985 123.793 122.820 -0.020 0.000 1.933 77 A HA -0.115 4.206 4.320 0.002 0.000 0.218 77 A C 2.411 179.971 177.584 -0.040 0.000 1.175 77 A CA 1.933 53.947 52.037 -0.039 0.000 0.628 77 A CB -1.299 17.678 19.000 -0.037 0.000 0.814 77 A HN 0.457 nan 8.150 nan 0.000 0.444 78 G N -0.878 107.898 108.800 -0.040 0.000 2.408 78 G HA2 0.127 4.088 3.960 0.002 0.000 0.215 78 G HA3 0.127 4.088 3.960 0.002 0.000 0.215 78 G C 1.661 176.516 174.900 -0.076 0.000 1.156 78 G CA 1.085 46.151 45.100 -0.057 0.000 0.793 78 G HN 0.756 nan 8.290 nan 0.000 0.535 79 A N 0.216 122.987 122.820 -0.081 0.000 2.015 79 A HA 0.271 4.592 4.320 0.002 0.000 0.219 79 A C 2.029 179.596 177.584 -0.028 0.000 1.163 79 A CA 0.764 52.748 52.037 -0.089 0.000 0.646 79 A CB -0.169 18.808 19.000 -0.038 0.000 0.806 79 A HN 0.349 nan 8.150 nan 0.000 0.448 80 L N -1.116 120.093 121.223 -0.023 0.000 2.808 80 L HA 0.139 4.480 4.340 0.002 0.000 0.246 80 L C 2.119 178.975 176.870 -0.022 0.000 1.153 80 L CA 0.441 55.270 54.840 -0.017 0.000 0.956 80 L CB 0.071 42.109 42.059 -0.034 0.000 1.270 80 L HN 0.370 nan 8.230 nan 0.000 0.528 81 S N 1.304 116.986 115.700 -0.031 0.000 2.381 81 S HA -0.260 4.211 4.470 0.002 0.000 0.230 81 S C 1.960 176.548 174.600 -0.020 0.000 1.052 81 S CA 1.970 60.151 58.200 -0.032 0.000 1.068 81 S CB 0.070 63.249 63.200 -0.034 0.000 0.918 81 S HN 0.468 nan 8.310 nan 0.000 0.448 82 K N 0.341 120.737 120.400 -0.008 0.000 2.097 82 K HA 0.053 4.374 4.320 0.002 0.000 0.205 82 K C 2.078 178.692 176.600 0.024 0.000 1.050 82 K CA 1.249 57.538 56.287 0.003 0.000 0.938 82 K CB -0.291 32.213 32.500 0.006 0.000 0.718 82 K HN 0.374 nan 8.250 nan 0.000 0.442 83 L N 0.857 122.111 121.223 0.051 0.000 2.291 83 L HA -0.088 4.254 4.340 0.002 0.000 0.214 83 L C 2.121 179.105 176.870 0.190 0.000 1.120 83 L CA 0.640 55.566 54.840 0.142 0.000 0.799 83 L CB -0.182 41.975 42.059 0.164 0.000 0.925 83 L HN 0.095 nan 8.230 nan 0.000 0.446 84 S N -0.387 115.342 115.700 0.048 0.000 2.383 84 S HA -0.165 4.307 4.470 0.002 0.000 0.227 84 S C 1.479 176.056 174.600 -0.038 0.000 1.026 84 S CA 1.123 59.310 58.200 -0.021 0.000 0.981 84 S CB -0.196 62.958 63.200 -0.078 0.000 0.818 84 S HN 0.453 nan 8.310 nan 0.000 0.472 85 D N 1.299 121.681 120.400 -0.029 0.000 2.117 85 D HA -0.064 4.577 4.640 0.002 0.000 0.197 85 D C 1.959 178.231 176.300 -0.046 0.000 0.987 85 D CA 0.721 54.692 54.000 -0.048 0.000 0.829 85 D CB -0.345 40.435 40.800 -0.033 0.000 0.961 85 D HN 0.245 nan 8.370 nan 0.000 0.460 86 L N 0.516 121.723 121.223 -0.027 0.000 2.056 86 L HA -0.151 4.190 4.340 0.002 0.000 0.207 86 L C 1.990 178.779 176.870 -0.136 0.000 1.078 86 L CA 1.935 56.721 54.840 -0.091 0.000 0.749 86 L CB -0.532 41.449 42.059 -0.131 0.000 0.901 86 L HN -0.001 nan 8.230 nan 0.000 0.433 87 H N -1.047 118.022 119.070 -0.000 0.000 2.372 87 H HA 0.182 4.740 4.556 0.002 0.000 0.301 87 H C 2.079 177.393 175.328 -0.023 0.000 1.065 87 H CA 1.345 57.427 56.048 0.055 0.000 1.364 87 H CB -0.153 29.727 29.762 0.195 0.000 1.406 87 H HN 0.478 nan 8.280 nan 0.000 0.521 88 A N 0.327 123.077 122.820 -0.116 0.000 1.861 88 A HA -0.087 4.234 4.320 0.002 0.000 0.212 88 A C 2.065 179.415 177.584 -0.389 0.000 1.199 88 A CA 1.081 52.743 52.037 -0.625 0.000 0.613 88 A CB -0.184 18.232 19.000 -0.973 0.000 0.846 88 A HN 0.348 nan 8.150 nan 0.000 0.446 89 Q N -0.620 119.058 119.800 -0.202 0.000 2.123 89 Q HA -0.011 4.331 4.340 0.002 0.000 0.196 89 Q C 2.023 178.011 176.000 -0.020 0.000 0.958 89 Q CA 1.191 56.944 55.803 -0.083 0.000 0.841 89 Q CB 0.013 28.710 28.738 -0.068 0.000 0.915 89 Q HN 0.561 nan 8.270 nan 0.000 0.455 90 K N 0.195 120.579 120.400 -0.027 0.000 2.056 90 K HA 0.049 4.371 4.320 0.002 0.000 0.205 90 K C 1.972 178.578 176.600 0.009 0.000 1.035 90 K CA 0.642 56.921 56.287 -0.013 0.000 0.955 90 K CB 0.110 32.590 32.500 -0.034 0.000 0.769 90 K HN 0.077 nan 8.250 nan 0.000 0.447 91 L N 0.656 121.882 121.223 0.004 0.000 2.341 91 L HA 0.067 4.408 4.340 0.002 0.000 0.214 91 L C 0.201 177.160 176.870 0.148 0.000 1.115 91 L CA 0.246 55.112 54.840 0.044 0.000 0.820 91 L CB -0.153 41.896 42.059 -0.017 0.000 0.944 91 L HN 0.212 nan 8.230 nan 0.000 0.452 92 R N -0.209 120.398 120.500 0.179 0.000 3.416 92 R HA -0.137 4.205 4.340 0.002 0.000 0.263 92 R C -0.388 176.134 176.300 0.370 0.000 1.053 92 R CA -0.063 56.223 56.100 0.308 0.000 0.705 92 R CB -2.496 27.945 30.300 0.235 0.000 1.124 92 R HN 0.103 nan 8.270 nan 0.000 0.444 93 V N 1.570 121.693 119.914 0.349 0.000 2.540 93 V HA -0.042 4.079 4.120 0.002 0.000 0.297 93 V C 1.268 177.548 176.094 0.309 0.000 1.024 93 V CA 0.105 62.533 62.300 0.214 0.000 1.105 93 V CB 0.872 32.673 31.823 -0.036 0.000 0.938 93 V HN 0.176 nan 8.190 nan 0.000 0.482 94 D N 7.348 127.888 120.400 0.234 0.000 2.487 94 D HA 0.017 4.658 4.640 0.002 0.000 0.243 94 D C -1.380 175.035 176.300 0.192 0.000 1.154 94 D CA -1.258 52.848 54.000 0.177 0.000 0.876 94 D CB 1.746 42.640 40.800 0.157 0.000 1.161 94 D HN 0.273 nan 8.370 nan 0.000 0.478 95 P HA -0.191 nan 4.420 nan 0.000 0.217 95 P C 1.525 178.969 177.300 0.240 0.000 1.148 95 P CA 1.104 64.386 63.100 0.303 0.000 0.834 95 P CB 0.020 31.792 31.700 0.120 0.000 0.783 96 V N -2.819 117.158 119.914 0.105 0.000 2.594 96 V HA -0.244 3.877 4.120 0.002 0.000 0.253 96 V C 1.651 177.735 176.094 -0.017 0.000 1.069 96 V CA 2.024 64.347 62.300 0.038 0.000 1.082 96 V CB -1.928 29.900 31.823 0.008 0.000 0.680 96 V HN 0.078 nan 8.190 nan 0.000 0.469 97 N N 0.287 118.947 118.700 -0.066 0.000 2.244 97 N HA 0.004 4.745 4.740 0.002 0.000 0.183 97 N C 1.533 176.876 175.510 -0.279 0.000 1.016 97 N CA 1.543 54.456 53.050 -0.229 0.000 0.866 97 N CB -0.345 37.914 38.487 -0.379 0.000 0.980 97 N HN 0.541 nan 8.380 nan 0.000 0.430 98 F N 1.482 121.375 119.950 -0.096 0.000 2.186 98 F HA -0.034 4.495 4.527 0.003 0.000 0.299 98 F C 2.140 177.894 175.800 -0.077 0.000 1.090 98 F CA 0.919 58.861 58.000 -0.098 0.000 1.307 98 F CB -0.124 38.815 39.000 -0.102 0.000 1.019 98 F HN -0.096 nan 8.300 nan 0.000 0.489 99 K N 0.357 120.817 120.400 0.100 0.000 2.097 99 K HA -0.144 4.178 4.320 0.002 0.000 0.206 99 K C 1.980 178.579 176.600 -0.002 0.000 1.049 99 K CA 1.291 57.603 56.287 0.040 0.000 0.933 99 K CB -0.407 32.098 32.500 0.008 0.000 0.717 99 K HN 0.302 nan 8.250 nan 0.000 0.442 100 L N 0.375 121.527 121.223 -0.119 0.000 2.056 100 L HA -0.167 4.175 4.340 0.002 0.000 0.207 100 L C 2.380 179.218 176.870 -0.054 0.000 1.078 100 L CA 0.467 55.158 54.840 -0.248 0.000 0.749 100 L CB -0.442 41.269 42.059 -0.581 0.000 0.901 100 L HN 0.151 nan 8.230 nan 0.000 0.433 101 L N 0.567 121.756 121.223 -0.055 0.000 2.056 101 L HA -0.018 4.323 4.340 0.002 0.000 0.207 101 L C 2.396 179.317 176.870 0.084 0.000 1.078 101 L CA 2.016 56.851 54.840 -0.009 0.000 0.749 101 L CB -1.232 40.783 42.059 -0.074 0.000 0.901 101 L HN 0.129 nan 8.230 nan 0.000 0.433 102 G N -1.707 107.151 108.800 0.097 0.000 2.446 102 G HA2 -0.407 3.555 3.960 0.002 0.000 0.217 102 G HA3 -0.407 3.555 3.960 0.002 0.000 0.217 102 G C 1.595 176.635 174.900 0.234 0.000 1.168 102 G CA 1.135 46.330 45.100 0.158 0.000 0.771 102 G HN 0.609 nan 8.290 nan 0.000 0.551 103 H N 0.052 119.191 119.070 0.114 0.000 2.319 103 H HA -0.103 4.454 4.556 0.002 0.000 0.299 103 H C 2.475 177.889 175.328 0.143 0.000 1.092 103 H CA 1.844 57.968 56.048 0.126 0.000 1.302 103 H CB -0.732 29.095 29.762 0.108 0.000 1.373 103 H HN 0.262 nan 8.280 nan 0.000 0.497 104 C N -0.165 119.145 119.300 0.017 0.000 2.425 104 C HA -0.095 4.366 4.460 0.002 0.000 0.277 104 C C 2.683 177.682 174.990 0.015 0.000 1.280 104 C CA 0.981 59.980 59.018 -0.032 0.000 1.744 104 C CB -1.609 26.174 27.740 0.071 0.000 1.989 104 C HN 0.669 nan 8.230 nan 0.000 0.491 105 F N 1.242 121.177 119.950 -0.026 0.000 2.186 105 F HA -0.056 4.472 4.527 0.001 0.000 0.299 105 F C 2.091 177.905 175.800 0.023 0.000 1.090 105 F CA 1.467 59.478 58.000 0.018 0.000 1.307 105 F CB -0.362 38.680 39.000 0.069 0.000 1.019 105 F HN 0.107 nan 8.300 nan 0.000 0.489 106 L N -0.853 120.394 121.223 0.039 0.000 2.083 106 L HA -0.201 4.140 4.340 0.002 0.000 0.209 106 L C 2.392 179.152 176.870 -0.182 0.000 1.083 106 L CA 0.943 55.733 54.840 -0.084 0.000 0.752 106 L CB -1.031 41.014 42.059 -0.024 0.000 0.899 106 L HN 0.017 nan 8.230 nan 0.000 0.433 107 V N -0.331 119.454 119.914 -0.215 0.000 2.287 107 V HA -0.266 3.855 4.120 0.002 0.000 0.248 107 V C 2.502 178.515 176.094 -0.136 0.000 1.053 107 V CA 1.604 63.786 62.300 -0.195 0.000 1.027 107 V CB -0.293 31.384 31.823 -0.243 0.000 0.646 107 V HN 0.198 nan 8.190 nan 0.000 0.447 108 V N -0.410 119.416 119.914 -0.146 0.000 2.343 108 V HA -0.221 3.901 4.120 0.002 0.000 0.247 108 V C 2.404 178.448 176.094 -0.083 0.000 1.051 108 V CA 1.899 64.142 62.300 -0.094 0.000 1.036 108 V CB -0.388 31.349 31.823 -0.143 0.000 0.654 108 V HN 0.414 nan 8.190 nan 0.000 0.451 109 V N 0.344 120.131 119.914 -0.212 0.000 2.295 109 V HA -0.273 3.848 4.120 0.002 0.000 0.246 109 V C 2.715 178.821 176.094 0.019 0.000 1.049 109 V CA 2.070 64.332 62.300 -0.063 0.000 1.024 109 V CB -1.183 30.560 31.823 -0.133 0.000 0.648 109 V HN 0.565 nan 8.190 nan 0.000 0.447 110 A N -0.340 122.447 122.820 -0.054 0.000 1.902 110 A HA -0.170 4.151 4.320 0.002 0.000 0.217 110 A C 2.414 179.960 177.584 -0.063 0.000 1.181 110 A CA 2.117 54.126 52.037 -0.046 0.000 0.623 110 A CB -0.716 18.240 19.000 -0.074 0.000 0.818 110 A HN 0.329 nan 8.150 nan 0.000 0.443 111 V N -0.420 119.440 119.914 -0.091 0.000 2.295 111 V HA -0.256 3.865 4.120 0.002 0.000 0.246 111 V C 2.402 178.314 176.094 -0.304 0.000 1.049 111 V CA 2.177 64.373 62.300 -0.173 0.000 1.024 111 V CB -0.895 30.822 31.823 -0.177 0.000 0.648 111 V HN 0.678 nan 8.190 nan 0.000 0.447 112 H N -2.021 116.830 119.070 -0.365 0.000 2.431 112 H HA 0.118 4.675 4.556 0.002 0.000 0.295 112 H C 0.267 175.068 175.328 -0.878 0.000 1.038 112 H CA 0.964 56.577 56.048 -0.725 0.000 1.360 112 H CB 0.348 29.460 29.762 -1.083 0.000 1.433 112 H HN 0.439 nan 8.280 nan 0.000 0.536 113 F N 1.170 121.157 119.950 0.062 0.000 2.622 113 F HA 0.274 4.802 4.527 0.002 0.000 0.338 113 F C -1.823 173.975 175.800 -0.004 0.000 1.334 113 F CA -2.410 55.603 58.000 0.021 0.000 1.179 113 F CB 1.121 40.131 39.000 0.017 0.000 1.471 113 F HN -0.055 nan 8.300 nan 0.000 0.576 114 P HA -0.118 nan 4.420 nan 0.000 0.218 114 P C 1.342 178.682 177.300 0.067 0.000 1.149 114 P CA 1.222 64.353 63.100 0.052 0.000 0.817 114 P CB 0.395 32.103 31.700 0.013 0.000 0.785 115 S N -0.281 115.469 115.700 0.083 0.000 2.428 115 S HA -0.050 4.421 4.470 0.002 0.000 0.230 115 S C 1.818 176.453 174.600 0.059 0.000 1.014 115 S CA 0.475 58.713 58.200 0.064 0.000 0.957 115 S CB -0.852 62.385 63.200 0.061 0.000 0.784 115 S HN 0.080 nan 8.310 nan 0.000 0.499 116 L N 0.971 122.243 121.223 0.080 0.000 2.131 116 L HA 0.276 4.617 4.340 0.002 0.000 0.206 116 L C 0.910 177.803 176.870 0.037 0.000 1.087 116 L CA 1.213 56.077 54.840 0.041 0.000 0.767 116 L CB -0.312 41.758 42.059 0.018 0.000 0.917 116 L HN 0.233 nan 8.230 nan 0.000 0.441 117 L N 1.609 122.865 121.223 0.056 0.000 2.437 117 L HA 0.204 4.545 4.340 0.002 0.000 0.243 117 L C 0.477 177.386 176.870 0.065 0.000 1.346 117 L CA 0.066 54.932 54.840 0.045 0.000 1.233 117 L CB -1.000 41.066 42.059 0.012 0.000 1.436 117 L HN 0.398 nan 8.230 nan 0.000 0.416 118 T N -0.377 114.215 114.554 0.062 0.000 2.856 118 T HA 0.211 4.562 4.350 0.002 0.000 0.306 118 T C -1.456 173.306 174.700 0.104 0.000 1.062 118 T CA -1.293 60.847 62.100 0.067 0.000 1.083 118 T CB 0.597 69.490 68.868 0.042 0.000 0.984 118 T HN 0.214 nan 8.240 nan 0.000 0.542 119 P HA -0.139 nan 4.420 nan 0.000 0.217 119 P C 1.438 178.776 177.300 0.063 0.000 1.151 119 P CA 1.226 64.375 63.100 0.081 0.000 0.849 119 P CB 0.081 31.800 31.700 0.032 0.000 0.787 120 E N -0.466 119.763 120.200 0.047 0.000 2.047 120 E HA -0.124 4.227 4.350 0.002 0.000 0.191 120 E C 1.784 178.413 176.600 0.049 0.000 0.987 120 E CA 1.071 57.490 56.400 0.033 0.000 0.799 120 E CB -0.286 29.424 29.700 0.017 0.000 0.752 120 E HN -0.039 nan 8.360 nan 0.000 0.449 121 V N 0.656 120.605 119.914 0.059 0.000 2.427 121 V HA -0.240 3.881 4.120 0.002 0.000 0.248 121 V C 2.289 178.451 176.094 0.113 0.000 1.051 121 V CA 2.194 64.524 62.300 0.050 0.000 1.048 121 V CB -0.787 31.050 31.823 0.023 0.000 0.666 121 V HN 0.461 nan 8.190 nan 0.000 0.456 122 H N 0.430 119.517 119.070 0.027 0.000 2.289 122 H HA -0.244 4.313 4.556 0.002 0.000 0.296 122 H C 2.262 177.624 175.328 0.056 0.000 1.091 122 H CA 1.710 57.788 56.048 0.049 0.000 1.274 122 H CB 0.041 29.832 29.762 0.050 0.000 1.364 122 H HN 0.417 nan 8.280 nan 0.000 0.490 123 A N -0.026 122.897 122.820 0.172 0.000 1.908 123 A HA -0.188 4.133 4.320 0.002 0.000 0.218 123 A C 2.584 180.229 177.584 0.101 0.000 1.181 123 A CA 1.898 53.982 52.037 0.078 0.000 0.627 123 A CB -0.766 18.240 19.000 0.011 0.000 0.818 123 A HN 0.518 nan 8.150 nan 0.000 0.445 124 S N -0.251 115.500 115.700 0.084 0.000 2.368 124 S HA -0.043 4.428 4.470 0.002 0.000 0.224 124 S C 1.835 176.497 174.600 0.103 0.000 1.029 124 S CA 1.278 59.515 58.200 0.062 0.000 0.988 124 S CB -0.405 62.799 63.200 0.007 0.000 0.838 124 S HN 0.492 nan 8.310 nan 0.000 0.462 125 L N 1.107 122.402 121.223 0.119 0.000 2.093 125 L HA -0.154 4.187 4.340 0.002 0.000 0.208 125 L C 2.398 179.430 176.870 0.271 0.000 1.085 125 L CA 1.449 56.402 54.840 0.187 0.000 0.755 125 L CB -0.522 41.632 42.059 0.159 0.000 0.904 125 L HN 0.299 nan 8.230 nan 0.000 0.435 126 D N 0.215 120.762 120.400 0.244 0.000 2.104 126 D HA -0.217 4.424 4.640 0.002 0.000 0.194 126 D C 2.133 178.526 176.300 0.155 0.000 0.994 126 D CA 1.485 55.617 54.000 0.221 0.000 0.830 126 D CB 0.162 41.102 40.800 0.234 0.000 0.959 126 D HN 0.089 nan 8.370 nan 0.000 0.452 127 K N -0.956 119.526 120.400 0.137 0.000 2.147 127 K HA -0.111 4.210 4.320 0.002 0.000 0.205 127 K C 2.016 178.683 176.600 0.111 0.000 1.049 127 K CA 0.865 57.211 56.287 0.098 0.000 0.936 127 K CB -0.286 32.262 32.500 0.080 0.000 0.722 127 K HN 0.237 nan 8.250 nan 0.000 0.446 128 F N 1.016 120.975 119.950 0.014 0.000 2.128 128 F HA -0.150 4.378 4.527 0.002 0.000 0.295 128 F C 1.923 177.730 175.800 0.012 0.000 1.100 128 F CA 0.927 58.925 58.000 -0.003 0.000 1.260 128 F CB -0.371 38.605 39.000 -0.039 0.000 1.009 128 F HN -0.294 nan 8.300 nan 0.000 0.476 129 V N 0.947 120.809 119.914 -0.086 0.000 2.407 129 V HA -0.276 3.845 4.120 0.002 0.000 0.248 129 V C 2.365 178.367 176.094 -0.154 0.000 1.055 129 V CA 1.915 64.114 62.300 -0.169 0.000 1.049 129 V CB -0.477 31.401 31.823 0.092 0.000 0.662 129 V HN 0.407 nan 8.190 nan 0.000 0.455 130 L N -0.504 120.677 121.223 -0.070 0.000 2.156 130 L HA -0.037 4.304 4.340 0.002 0.000 0.208 130 L C 2.646 179.446 176.870 -0.117 0.000 1.095 130 L CA 1.215 56.019 54.840 -0.060 0.000 0.770 130 L CB -0.736 41.318 42.059 -0.008 0.000 0.914 130 L HN 0.353 nan 8.230 nan 0.000 0.439 131 A N -0.193 122.540 122.820 -0.145 0.000 1.930 131 A HA -0.114 4.207 4.320 0.002 0.000 0.217 131 A C 2.338 179.785 177.584 -0.229 0.000 1.175 131 A CA 1.387 53.332 52.037 -0.153 0.000 0.627 131 A CB -0.631 18.306 19.000 -0.105 0.000 0.815 131 A HN 0.172 nan 8.150 nan 0.000 0.443 132 V N -0.115 119.587 119.914 -0.353 0.000 2.307 132 V HA -0.168 3.953 4.120 0.002 0.000 0.245 132 V C 2.827 178.734 176.094 -0.311 0.000 1.045 132 V CA 1.961 64.046 62.300 -0.357 0.000 1.024 132 V CB -1.365 30.169 31.823 -0.482 0.000 0.651 132 V HN 0.600 nan 8.190 nan 0.000 0.449 133 G N -0.506 108.125 108.800 -0.281 0.000 2.440 133 G HA2 -0.251 3.710 3.960 0.002 0.000 0.218 133 G HA3 -0.251 3.710 3.960 0.002 0.000 0.218 133 G C 1.688 176.303 174.900 -0.475 0.000 1.154 133 G CA 1.582 46.446 45.100 -0.393 0.000 0.767 133 G HN 0.473 nan 8.290 nan 0.000 0.552 134 T N 0.813 115.200 114.554 -0.277 0.000 2.746 134 T HA -0.111 4.240 4.350 0.002 0.000 0.267 134 T C 2.536 177.107 174.700 -0.216 0.000 1.039 134 T CA 1.215 63.191 62.100 -0.207 0.000 1.142 134 T CB -0.265 68.526 68.868 -0.127 0.000 0.866 134 T HN 0.068 nan 8.240 nan 0.000 0.444 135 V N 1.604 121.386 119.914 -0.220 0.000 2.343 135 V HA -0.089 4.032 4.120 0.002 0.000 0.247 135 V C 2.365 178.319 176.094 -0.233 0.000 1.051 135 V CA 1.459 63.648 62.300 -0.186 0.000 1.036 135 V CB -0.613 31.117 31.823 -0.155 0.000 0.654 135 V HN 0.472 nan 8.190 nan 0.000 0.451 136 L N 0.517 121.523 121.223 -0.361 0.000 2.465 136 L HA -0.037 4.304 4.340 0.002 0.000 0.224 136 L C 1.933 178.533 176.870 -0.449 0.000 1.145 136 L CA 1.490 56.083 54.840 -0.412 0.000 0.834 136 L CB -0.715 41.002 42.059 -0.571 0.000 0.944 136 L HN 0.551 nan 8.230 nan 0.000 0.451 137 T N -4.812 109.481 114.554 -0.435 0.000 3.129 137 T HA 0.341 4.692 4.350 0.002 0.000 0.267 137 T C 1.585 176.244 174.700 -0.068 0.000 1.018 137 T CA 0.352 62.333 62.100 -0.199 0.000 0.903 137 T CB 0.671 69.490 68.868 -0.083 0.000 1.067 137 T HN 0.159 nan 8.240 nan 0.000 0.549 138 A N 2.367 125.107 122.820 -0.134 0.000 1.930 138 A HA 0.100 4.421 4.320 0.002 0.000 0.217 138 A C 1.275 178.835 177.584 -0.040 0.000 1.175 138 A CA 0.719 52.715 52.037 -0.068 0.000 0.627 138 A CB -0.200 18.750 19.000 -0.084 0.000 0.815 138 A HN 0.507 nan 8.150 nan 0.000 0.443 139 K N -0.022 120.305 120.400 -0.121 0.000 2.499 139 K HA 0.320 4.641 4.320 0.002 0.000 0.215 139 K C -1.630 174.868 176.600 -0.170 0.000 1.041 139 K CA -0.183 56.046 56.287 -0.098 0.000 1.031 139 K CB 0.552 32.997 32.500 -0.092 0.000 1.479 139 K HN 0.345 nan 8.250 nan 0.000 0.518 140 Y N 1.887 122.185 120.300 -0.004 0.000 2.812 140 Y HA 0.196 4.747 4.550 0.001 0.000 0.354 140 Y C 0.518 176.421 175.900 0.006 0.000 1.276 140 Y CA -0.424 57.681 58.100 0.008 0.000 1.639 140 Y CB 0.102 38.568 38.460 0.011 0.000 1.741 140 Y HN 0.222 nan 8.280 nan 0.000 0.479 141 R N 0.000 120.551 120.500 0.085 0.000 2.786 141 R HA 0.000 4.341 4.340 0.002 0.000 0.208 141 R CA 0.000 56.135 56.100 0.059 0.000 0.921 141 R CB 0.000 30.314 30.300 0.023 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535