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 3i93_1_A DATA FIRST_RESID -9 DATA SEQUENCE SSGLVPRXXX XSTTLAIVRL DPGLPLPSRA HDGDAGVDLY SAEDVELAPG DATA SEQUENCE RRALVRTGVA VAVPFGMVGL VHPRSGLATR VGLSIVNSPG TIDAGYRGEI DATA SEQUENCE KVALINLDPA APIVVHRGDR IAQLLVQRVE LVELVEVSSF DEAG 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 -9 S HA 0.000 nan 4.470 nan 0.000 0.327 -9 S C 0.000 174.602 174.600 0.004 0.000 1.055 -9 S CA 0.000 58.202 58.200 0.003 0.000 1.107 -9 S CB 0.000 63.202 63.200 0.003 0.000 0.593 -8 S N 1.622 117.325 115.700 0.004 0.000 2.380 -8 S HA 0.054 4.522 4.470 -0.002 0.000 0.229 -8 S C 2.113 176.716 174.600 0.004 0.000 1.043 -8 S CA 2.145 60.348 58.200 0.004 0.000 1.038 -8 S CB -1.392 61.811 63.200 0.004 0.000 0.872 -8 S HN 1.641 nan 8.310 nan 0.000 0.456 -7 G N 0.886 109.688 108.800 0.004 0.000 2.559 -7 G HA2 0.126 4.084 3.960 -0.002 0.000 0.216 -7 G HA3 0.126 4.084 3.960 -0.002 0.000 0.216 -7 G C 0.369 175.271 174.900 0.004 0.000 1.126 -7 G CA 0.281 45.384 45.100 0.004 0.000 0.778 -7 G HN 0.531 nan 8.290 nan 0.000 0.543 -6 L N 1.656 122.882 121.223 0.004 0.000 2.281 -6 L HA 0.424 4.763 4.340 -0.002 0.000 0.285 -6 L C 0.052 176.925 176.870 0.005 0.000 1.074 -6 L CA -0.548 54.294 54.840 0.004 0.000 0.817 -6 L CB 1.557 43.619 42.059 0.004 0.000 1.168 -6 L HN -0.138 nan 8.230 nan 0.000 0.434 -5 V N 7.721 127.638 119.914 0.005 0.000 2.415 -5 V HA 0.206 4.325 4.120 -0.002 0.000 0.267 -5 V C -1.571 174.526 176.094 0.005 0.000 1.042 -5 V CA -1.182 61.121 62.300 0.005 0.000 1.000 -5 V CB -0.177 31.649 31.823 0.006 0.000 1.015 -5 V HN 0.779 nan 8.190 nan 0.000 0.478 -4 P HA 0.312 nan 4.420 nan 0.000 0.268 -4 P C 0.613 177.916 177.300 0.005 0.000 1.208 -4 P CA -0.005 63.098 63.100 0.005 0.000 0.777 -4 P CB 0.341 32.044 31.700 0.006 0.000 0.875 3 T N 4.260 118.819 114.554 0.009 0.000 2.867 3 T HA 0.300 4.649 4.350 -0.002 0.000 0.290 3 T C 0.921 175.628 174.700 0.011 0.000 1.025 3 T CA 0.943 63.050 62.100 0.011 0.000 1.146 3 T CB -0.004 68.870 68.868 0.010 0.000 1.024 3 T HN 0.999 nan 8.240 nan 0.000 0.519 4 T N 1.137 115.699 114.554 0.014 0.000 2.929 4 T HA 0.647 4.996 4.350 -0.002 0.000 0.284 4 T C -0.616 174.093 174.700 0.016 0.000 1.014 4 T CA -1.116 60.992 62.100 0.013 0.000 1.051 4 T CB 1.341 70.217 68.868 0.013 0.000 1.028 4 T HN 0.357 nan 8.240 nan 0.000 0.485 5 L N 2.376 123.608 121.223 0.015 0.000 2.406 5 L HA 0.724 5.063 4.340 -0.002 0.000 0.270 5 L C -0.022 176.858 176.870 0.017 0.000 0.982 5 L CA -0.663 54.188 54.840 0.018 0.000 0.843 5 L CB 0.949 43.017 42.059 0.016 0.000 1.225 5 L HN 1.053 nan 8.230 nan 0.000 0.412 6 A N 5.804 128.635 122.820 0.018 0.000 2.440 6 A HA 0.539 4.858 4.320 -0.002 0.000 0.251 6 A C -0.405 177.187 177.584 0.015 0.000 1.089 6 A CA 0.016 52.062 52.037 0.014 0.000 0.779 6 A CB 0.075 19.082 19.000 0.011 0.000 1.022 6 A HN 0.834 nan 8.150 nan 0.000 0.492 7 I N 2.488 123.065 120.570 0.012 0.000 2.686 7 I HA 0.567 4.736 4.170 -0.002 0.000 0.295 7 I C -1.336 174.786 176.117 0.008 0.000 1.114 7 I CA -0.762 60.546 61.300 0.014 0.000 1.038 7 I CB 2.219 40.232 38.000 0.022 0.000 1.238 7 I HN 0.362 nan 8.210 nan 0.000 0.420 8 V N 7.128 127.045 119.914 0.005 0.000 2.448 8 V HA 0.487 4.606 4.120 -0.002 0.000 0.295 8 V C 0.020 176.117 176.094 0.005 0.000 1.025 8 V CA -0.671 61.629 62.300 -0.000 0.000 0.859 8 V CB 1.600 33.416 31.823 -0.010 0.000 0.988 8 V HN 0.633 nan 8.190 nan 0.000 0.431 9 R N 4.316 124.818 120.500 0.004 0.000 2.308 9 R HA 0.338 4.677 4.340 -0.002 0.000 0.325 9 R C 0.890 177.190 176.300 -0.000 0.000 1.161 9 R CA -0.268 55.834 56.100 0.004 0.000 1.022 9 R CB 0.439 30.737 30.300 -0.004 0.000 1.091 9 R HN 0.693 nan 8.270 nan 0.000 0.497 10 L N 0.506 121.731 121.223 0.004 0.000 2.131 10 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 10 L C 0.916 177.787 176.870 0.001 0.000 1.092 10 L CA 1.170 56.011 54.840 0.001 0.000 0.759 10 L CB -0.105 41.956 42.059 0.004 0.000 0.903 10 L HN 0.467 nan 8.230 nan 0.000 0.435 11 D N -0.271 120.131 120.400 0.003 0.000 2.472 11 D HA 0.183 4.822 4.640 -0.002 0.000 0.234 11 D C -1.946 174.345 176.300 -0.016 0.000 1.088 11 D CA -1.962 52.036 54.000 -0.003 0.000 0.882 11 D CB 1.602 42.405 40.800 0.004 0.000 1.037 11 D HN -0.093 nan 8.370 nan 0.000 0.520 12 P HA 0.116 nan 4.420 nan 0.000 0.237 12 P C 1.237 178.511 177.300 -0.043 0.000 1.178 12 P CA 0.254 63.337 63.100 -0.028 0.000 0.766 12 P CB 0.412 32.100 31.700 -0.021 0.000 0.876 13 G N -0.753 108.021 108.800 -0.043 0.000 2.744 13 G HA2 0.034 3.993 3.960 -0.002 0.000 0.211 13 G HA3 0.034 3.993 3.960 -0.002 0.000 0.211 13 G C 0.374 175.216 174.900 -0.096 0.000 1.143 13 G CA 0.066 45.132 45.100 -0.056 0.000 0.788 13 G HN 0.222 nan 8.290 nan 0.000 0.534 14 L N 0.864 122.016 121.223 -0.118 0.000 2.322 14 L HA 0.383 4.722 4.340 -0.002 0.000 0.279 14 L C -2.175 174.521 176.870 -0.290 0.000 1.036 14 L CA -2.243 52.456 54.840 -0.236 0.000 0.807 14 L CB 1.763 43.713 42.059 -0.182 0.000 1.226 14 L HN -0.159 nan 8.230 nan 0.000 0.433 15 P HA 0.092 nan 4.420 nan 0.000 0.270 15 P C -0.434 176.757 177.300 -0.181 0.000 1.223 15 P CA -0.342 62.554 63.100 -0.340 0.000 0.785 15 P CB 0.489 31.931 31.700 -0.430 0.000 0.923 16 L N 3.492 124.695 121.223 -0.033 0.000 2.485 16 L HA 0.108 4.446 4.340 -0.002 0.000 0.275 16 L C -1.773 175.206 176.870 0.181 0.000 1.207 16 L CA -1.520 53.353 54.840 0.055 0.000 0.855 16 L CB -0.347 41.733 42.059 0.035 0.000 1.114 16 L HN 0.265 nan 8.230 nan 0.000 0.485 17 P HA -0.030 nan 4.420 nan 0.000 0.261 17 P C -1.033 176.331 177.300 0.107 0.000 1.173 17 P CA 0.242 63.451 63.100 0.183 0.000 0.760 17 P CB 0.523 32.279 31.700 0.092 0.000 0.783 18 S N 2.302 118.048 115.700 0.077 0.000 2.569 18 S HA 0.654 5.123 4.470 -0.002 0.000 0.280 18 S C -0.582 174.013 174.600 -0.008 0.000 1.111 18 S CA -1.223 56.999 58.200 0.037 0.000 0.887 18 S CB 1.869 65.100 63.200 0.051 0.000 1.095 18 S HN 0.442 nan 8.310 nan 0.000 0.476 19 R N 0.704 121.196 120.500 -0.014 0.000 2.265 19 R HA 0.702 5.040 4.340 -0.002 0.000 0.314 19 R C 1.044 177.306 176.300 -0.064 0.000 1.053 19 R CA -0.342 55.743 56.100 -0.025 0.000 0.931 19 R CB 0.686 30.983 30.300 -0.004 0.000 1.024 19 R HN 0.721 nan 8.270 nan 0.000 0.457 20 A N 3.289 126.049 122.820 -0.100 0.000 1.948 20 A HA -0.133 4.186 4.320 -0.002 0.000 0.220 20 A C 0.390 177.640 177.584 -0.558 0.000 1.177 20 A CA 1.109 52.977 52.037 -0.283 0.000 0.636 20 A CB -0.554 18.320 19.000 -0.210 0.000 0.815 20 A HN 0.859 nan 8.150 nan 0.000 0.449 21 H N -3.185 115.886 119.070 0.002 0.000 2.985 21 H HA 0.421 4.976 4.556 -0.002 0.000 0.360 21 H C -0.459 174.870 175.328 0.002 0.000 1.221 21 H CA -0.451 55.599 56.048 0.003 0.000 1.121 21 H CB 0.388 30.151 29.762 0.002 0.000 1.854 21 H HN 0.294 nan 8.280 nan 0.000 0.551 22 D N -0.257 120.225 120.400 0.138 0.000 2.586 22 D HA 0.277 4.916 4.640 -0.002 0.000 0.234 22 D C 1.374 177.715 176.300 0.068 0.000 1.132 22 D CA 1.113 55.159 54.000 0.076 0.000 0.860 22 D CB -0.369 40.466 40.800 0.059 0.000 1.159 22 D HN 0.845 nan 8.370 nan 0.000 0.490 23 G N 1.930 110.756 108.800 0.043 0.000 2.199 23 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.254 23 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.254 23 G C 0.277 175.196 174.900 0.032 0.000 0.982 23 G CA 0.289 45.407 45.100 0.030 0.000 0.632 23 G HN 0.842 nan 8.290 nan 0.000 0.529 24 D N 0.377 120.808 120.400 0.051 0.000 2.488 24 D HA 0.476 5.114 4.640 -0.002 0.000 0.238 24 D C 1.521 177.831 176.300 0.017 0.000 1.138 24 D CA 0.765 54.793 54.000 0.047 0.000 0.873 24 D CB 0.997 41.840 40.800 0.072 0.000 1.183 24 D HN 0.465 nan 8.370 nan 0.000 0.458 25 A N 2.636 125.460 122.820 0.007 0.000 1.969 25 A HA 0.204 4.522 4.320 -0.002 0.000 0.218 25 A C 1.158 178.717 177.584 -0.041 0.000 1.169 25 A CA 1.374 53.402 52.037 -0.015 0.000 0.635 25 A CB -0.162 18.830 19.000 -0.014 0.000 0.810 25 A HN 0.516 nan 8.150 nan 0.000 0.445 26 G N -1.265 107.512 108.800 -0.038 0.000 2.498 26 G HA2 0.534 4.492 3.960 -0.002 0.000 0.312 26 G HA3 0.534 4.492 3.960 -0.002 0.000 0.312 26 G C -0.638 174.237 174.900 -0.042 0.000 1.230 26 G CA 0.114 45.176 45.100 -0.062 0.000 0.968 26 G HN 0.838 nan 8.290 nan 0.000 0.481 27 V N -1.130 118.756 119.914 -0.046 0.000 2.547 27 V HA 0.546 4.665 4.120 -0.002 0.000 0.299 27 V C -0.808 175.247 176.094 -0.064 0.000 1.040 27 V CA -1.284 60.993 62.300 -0.037 0.000 0.913 27 V CB 1.819 33.634 31.823 -0.012 0.000 0.992 27 V HN 0.493 nan 8.190 nan 0.000 0.449 28 D N 3.837 124.178 120.400 -0.099 0.000 2.351 28 D HA 0.474 5.113 4.640 -0.002 0.000 0.251 28 D C -0.110 176.039 176.300 -0.251 0.000 1.137 28 D CA 0.271 54.157 54.000 -0.190 0.000 0.879 28 D CB 1.607 42.245 40.800 -0.270 0.000 1.181 28 D HN 0.569 nan 8.370 nan 0.000 0.448 29 L N 2.350 123.448 121.223 -0.208 0.000 2.357 29 L HA 0.335 4.673 4.340 -0.002 0.000 0.273 29 L C -0.239 176.485 176.870 -0.244 0.000 1.080 29 L CA -0.820 53.940 54.840 -0.133 0.000 0.803 29 L CB 0.515 42.556 42.059 -0.030 0.000 1.174 29 L HN 0.277 nan 8.230 nan 0.000 0.443 30 Y N 0.264 120.573 120.300 0.015 0.000 2.419 30 Y HA 0.261 4.809 4.550 -0.002 0.000 0.328 30 Y C 0.641 176.554 175.900 0.021 0.000 1.162 30 Y CA -0.295 57.816 58.100 0.018 0.000 1.174 30 Y CB 1.918 40.388 38.460 0.016 0.000 1.228 30 Y HN 0.472 nan 8.280 nan 0.000 0.473 31 S N 0.989 116.796 115.700 0.179 0.000 2.528 31 S HA 0.391 4.860 4.470 -0.002 0.000 0.277 31 S C 0.837 175.508 174.600 0.117 0.000 1.297 31 S CA -0.128 58.142 58.200 0.117 0.000 1.052 31 S CB 0.539 63.790 63.200 0.084 0.000 0.917 31 S HN 0.841 nan 8.310 nan 0.000 0.492 32 A N 4.019 126.889 122.820 0.083 0.000 2.169 32 A HA 0.205 4.524 4.320 -0.002 0.000 0.212 32 A C 0.595 178.209 177.584 0.051 0.000 1.153 32 A CA 0.349 52.422 52.037 0.060 0.000 0.756 32 A CB -0.202 18.826 19.000 0.047 0.000 0.813 32 A HN 0.897 nan 8.150 nan 0.000 0.471 33 E N -0.489 119.743 120.200 0.053 0.000 2.369 33 E HA 0.458 4.806 4.350 -0.002 0.000 0.270 33 E C -1.899 174.725 176.600 0.040 0.000 0.909 33 E CA -1.149 55.277 56.400 0.042 0.000 0.775 33 E CB 0.902 30.620 29.700 0.029 0.000 1.270 33 E HN -0.015 nan 8.360 nan 0.000 0.445 34 D N 1.096 121.517 120.400 0.035 0.000 2.277 34 D HA 0.367 5.006 4.640 -0.002 0.000 0.249 34 D C -0.994 175.294 176.300 -0.021 0.000 1.134 34 D CA -0.183 53.823 54.000 0.009 0.000 0.863 34 D CB 1.874 42.697 40.800 0.039 0.000 1.143 34 D HN 0.231 nan 8.370 nan 0.000 0.458 35 V N 1.944 121.823 119.914 -0.058 0.000 2.932 35 V HA 0.295 4.414 4.120 -0.002 0.000 0.307 35 V C -1.379 174.670 176.094 -0.074 0.000 1.147 35 V CA -0.715 61.557 62.300 -0.047 0.000 0.951 35 V CB 2.376 34.184 31.823 -0.025 0.000 1.031 35 V HN 0.512 nan 8.190 nan 0.000 0.426 36 E N 5.269 125.436 120.200 -0.055 0.000 2.158 36 E HA 0.583 4.931 4.350 -0.002 0.000 0.271 36 E C -1.575 175.004 176.600 -0.035 0.000 0.911 36 E CA -0.664 55.703 56.400 -0.056 0.000 0.767 36 E CB 1.669 31.340 29.700 -0.049 0.000 1.120 36 E HN 0.719 nan 8.360 nan 0.000 0.405 37 L N 3.957 125.159 121.223 -0.034 0.000 2.294 37 L HA 0.533 4.871 4.340 -0.002 0.000 0.283 37 L C 0.205 177.064 176.870 -0.019 0.000 1.015 37 L CA -0.828 53.998 54.840 -0.023 0.000 0.831 37 L CB 1.393 43.439 42.059 -0.022 0.000 1.217 37 L HN 0.624 nan 8.230 nan 0.000 0.420 38 A N 5.672 128.483 122.820 -0.015 0.000 2.406 38 A HA 0.464 4.783 4.320 -0.002 0.000 0.243 38 A C -2.275 175.302 177.584 -0.010 0.000 1.082 38 A CA -1.084 50.947 52.037 -0.011 0.000 0.786 38 A CB -0.375 18.619 19.000 -0.009 0.000 1.029 38 A HN 0.449 nan 8.150 nan 0.000 0.495 39 P HA 0.140 nan 4.420 nan 0.000 0.260 39 P C 1.001 178.297 177.300 -0.008 0.000 1.172 39 P CA 2.206 65.301 63.100 -0.008 0.000 0.760 39 P CB 0.283 31.980 31.700 -0.006 0.000 0.773 40 G N 2.119 110.914 108.800 -0.008 0.000 2.179 40 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.260 40 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.260 40 G C 0.330 175.226 174.900 -0.008 0.000 0.977 40 G CA -0.333 44.762 45.100 -0.008 0.000 0.641 40 G HN 0.488 nan 8.290 nan 0.000 0.533 41 R N 0.568 121.063 120.500 -0.009 0.000 2.560 41 R HA 0.676 5.015 4.340 -0.002 0.000 0.270 41 R C 0.946 177.241 176.300 -0.009 0.000 1.074 41 R CA -0.098 55.997 56.100 -0.008 0.000 1.140 41 R CB 0.694 30.989 30.300 -0.009 0.000 1.073 41 R HN 0.801 nan 8.270 nan 0.000 0.527 42 R N -0.732 119.763 120.500 -0.008 0.000 2.808 42 R HA 0.858 5.197 4.340 -0.002 0.000 0.272 42 R C -1.500 174.796 176.300 -0.006 0.000 0.995 42 R CA -1.035 55.060 56.100 -0.008 0.000 0.917 42 R CB 2.051 32.346 30.300 -0.007 0.000 1.217 42 R HN 0.553 nan 8.270 nan 0.000 0.471 43 A N 1.758 124.575 122.820 -0.005 0.000 2.520 43 A HA 0.479 4.798 4.320 -0.002 0.000 0.298 43 A C -1.807 175.778 177.584 0.001 0.000 1.051 43 A CA -0.805 51.230 52.037 -0.002 0.000 0.690 43 A CB 1.971 20.969 19.000 -0.004 0.000 1.281 43 A HN 0.587 nan 8.150 nan 0.000 0.402 44 L N 2.903 124.129 121.223 0.005 0.000 2.282 44 L HA 0.563 4.902 4.340 -0.002 0.000 0.287 44 L C -0.799 176.080 176.870 0.015 0.000 1.075 44 L CA -0.023 54.822 54.840 0.009 0.000 0.839 44 L CB 0.706 42.772 42.059 0.011 0.000 1.219 44 L HN 0.417 nan 8.230 nan 0.000 0.434 45 V N 6.061 125.985 119.914 0.017 0.000 2.394 45 V HA 0.457 4.575 4.120 -0.002 0.000 0.282 45 V C 0.569 176.683 176.094 0.034 0.000 1.031 45 V CA -0.764 61.549 62.300 0.022 0.000 0.881 45 V CB 1.405 33.239 31.823 0.018 0.000 0.982 45 V HN 0.625 nan 8.190 nan 0.000 0.451 46 R N 2.195 122.718 120.500 0.038 0.000 2.491 46 R HA 0.231 4.569 4.340 -0.002 0.000 0.283 46 R C 1.217 177.551 176.300 0.058 0.000 1.072 46 R CA 0.425 56.554 56.100 0.048 0.000 1.048 46 R CB 0.750 31.076 30.300 0.043 0.000 0.983 46 R HN 0.929 nan 8.270 nan 0.000 0.450 47 T N -1.075 113.519 114.554 0.067 0.000 3.044 47 T HA 0.134 4.482 4.350 -0.002 0.000 0.250 47 T C 1.371 176.124 174.700 0.088 0.000 1.081 47 T CA 0.320 62.470 62.100 0.084 0.000 1.040 47 T CB 0.439 69.356 68.868 0.081 0.000 0.962 47 T HN 0.797 nan 8.240 nan 0.000 0.506 48 G N 1.110 109.949 108.800 0.065 0.000 2.155 48 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.257 48 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.257 48 G C 0.156 175.082 174.900 0.045 0.000 0.983 48 G CA 0.504 45.633 45.100 0.048 0.000 0.676 48 G HN 1.647 nan 8.290 nan 0.000 0.528 49 V N -3.356 116.592 119.914 0.057 0.000 2.914 49 V HA 1.013 5.132 4.120 -0.002 0.000 0.314 49 V C -0.022 176.101 176.094 0.047 0.000 1.084 49 V CA -0.456 61.873 62.300 0.049 0.000 0.963 49 V CB 2.024 33.884 31.823 0.062 0.000 1.025 49 V HN 1.842 nan 8.190 nan 0.000 0.432 50 A N 2.928 125.763 122.820 0.025 0.000 2.386 50 A HA 0.998 5.317 4.320 -0.002 0.000 0.311 50 A C -0.409 177.185 177.584 0.015 0.000 1.068 50 A CA -0.171 51.870 52.037 0.007 0.000 0.743 50 A CB 1.853 20.821 19.000 -0.052 0.000 1.258 50 A HN 2.359 nan 8.150 nan 0.000 0.429 51 V N -1.953 117.980 119.914 0.032 0.000 3.074 51 V HA 0.957 5.076 4.120 -0.002 0.000 0.314 51 V C -0.029 176.085 176.094 0.034 0.000 1.117 51 V CA -0.454 61.868 62.300 0.036 0.000 1.014 51 V CB 1.715 33.569 31.823 0.053 0.000 1.057 51 V HN 1.824 nan 8.190 nan 0.000 0.438 52 A N 1.979 124.818 122.820 0.032 0.000 2.644 52 A HA 0.709 5.028 4.320 -0.002 0.000 0.343 52 A C -0.248 177.366 177.584 0.050 0.000 1.324 52 A CA -0.507 51.554 52.037 0.039 0.000 0.846 52 A CB 0.108 19.124 19.000 0.027 0.000 1.128 52 A HN 1.169 nan 8.150 nan 0.000 0.484 53 V N 3.591 123.541 119.914 0.061 0.000 2.557 53 V HA 0.068 4.187 4.120 -0.002 0.000 0.301 53 V C -1.898 174.232 176.094 0.060 0.000 1.026 53 V CA -0.479 61.852 62.300 0.051 0.000 1.137 53 V CB 0.394 32.245 31.823 0.046 0.000 0.917 53 V HN 0.654 nan 8.190 nan 0.000 0.484 54 P HA 0.078 nan 4.420 nan 0.000 0.269 54 P C -0.329 177.030 177.300 0.099 0.000 1.209 54 P CA -0.357 62.794 63.100 0.084 0.000 0.776 54 P CB 0.326 32.065 31.700 0.065 0.000 0.876 55 F N 2.219 122.179 119.950 0.015 0.000 2.607 55 F HA 0.269 4.796 4.527 0.001 0.000 0.374 55 F C 1.558 177.366 175.800 0.013 0.000 1.104 55 F CA 2.079 60.088 58.000 0.015 0.000 1.296 55 F CB -0.176 38.832 39.000 0.013 0.000 1.085 55 F HN 0.665 nan 8.300 nan 0.000 0.584 56 G N 4.716 113.120 108.800 -0.660 0.000 2.195 56 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.246 56 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.246 56 G C -0.043 174.743 174.900 -0.190 0.000 0.984 56 G CA 0.225 45.102 45.100 -0.372 0.000 0.633 56 G HN 0.647 nan 8.290 nan 0.000 0.525 57 M N -0.609 118.903 119.600 -0.147 0.000 2.796 57 M HA 0.810 5.289 4.480 -0.002 0.000 0.303 57 M C -0.596 175.661 176.300 -0.072 0.000 1.240 57 M CA -1.106 54.147 55.300 -0.078 0.000 0.831 57 M CB 2.670 35.251 32.600 -0.032 0.000 1.750 57 M HN 0.260 nan 8.290 nan 0.000 0.484 58 V N 0.001 119.888 119.914 -0.045 0.000 2.971 58 V HA 0.835 4.953 4.120 -0.002 0.000 0.309 58 V C -0.856 175.225 176.094 -0.023 0.000 1.130 58 V CA -0.327 61.953 62.300 -0.032 0.000 0.964 58 V CB 2.293 34.095 31.823 -0.035 0.000 1.029 58 V HN 0.916 nan 8.190 nan 0.000 0.427 59 G N 5.098 113.890 108.800 -0.013 0.000 2.348 59 G HA2 0.663 4.621 3.960 -0.002 0.000 0.312 59 G HA3 0.663 4.621 3.960 -0.002 0.000 0.312 59 G C -1.311 173.575 174.900 -0.023 0.000 1.126 59 G CA -0.518 44.572 45.100 -0.017 0.000 0.865 59 G HN 0.756 nan 8.290 nan 0.000 0.474 60 L N 2.123 123.315 121.223 -0.051 0.000 2.376 60 L HA 0.366 4.705 4.340 -0.002 0.000 0.275 60 L C -0.477 176.365 176.870 -0.046 0.000 0.987 60 L CA -1.018 53.808 54.840 -0.024 0.000 0.828 60 L CB 2.511 44.563 42.059 -0.011 0.000 1.249 60 L HN 0.199 nan 8.230 nan 0.000 0.409 61 V N 2.580 122.533 119.914 0.064 0.000 2.364 61 V HA 0.339 4.458 4.120 -0.002 0.000 0.272 61 V C -0.144 176.088 176.094 0.230 0.000 1.036 61 V CA -0.362 61.981 62.300 0.072 0.000 0.880 61 V CB 0.693 32.539 31.823 0.039 0.000 0.991 61 V HN 0.636 nan 8.190 nan 0.000 0.460 62 H N 5.103 124.161 119.070 -0.020 0.000 2.529 62 H HA 0.411 4.965 4.556 -0.002 0.000 0.348 62 H C -2.463 172.852 175.328 -0.022 0.000 1.152 62 H CA -2.355 53.681 56.048 -0.020 0.000 1.202 62 H CB 2.551 32.302 29.762 -0.017 0.000 1.562 62 H HN 0.415 nan 8.280 nan 0.000 0.515 63 P HA 0.074 nan 4.420 nan 0.000 0.272 63 P C -0.441 176.879 177.300 0.034 0.000 1.223 63 P CA -0.211 62.907 63.100 0.030 0.000 0.784 63 P CB 0.818 32.517 31.700 -0.002 0.000 0.923 64 R N 0.886 121.394 120.500 0.014 0.000 2.390 64 R HA 0.150 4.488 4.340 -0.002 0.000 0.291 64 R C 1.581 177.885 176.300 0.008 0.000 1.070 64 R CA -0.006 56.100 56.100 0.010 0.000 1.014 64 R CB 0.445 30.741 30.300 -0.007 0.000 1.007 64 R HN 0.564 nan 8.270 nan 0.000 0.466 65 S N 1.819 117.526 115.700 0.011 0.000 2.387 65 S HA -0.091 4.378 4.470 -0.002 0.000 0.226 65 S C 1.948 176.551 174.600 0.005 0.000 1.026 65 S CA 0.908 59.112 58.200 0.006 0.000 0.972 65 S CB -0.188 63.017 63.200 0.009 0.000 0.814 65 S HN 0.776 nan 8.310 nan 0.000 0.477 66 G N 2.097 110.901 108.800 0.007 0.000 2.433 66 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.216 66 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.216 66 G C 1.480 176.383 174.900 0.005 0.000 1.186 66 G CA 0.987 46.092 45.100 0.008 0.000 0.779 66 G HN 0.507 nan 8.290 nan 0.000 0.543 67 L N 0.688 121.913 121.223 0.003 0.000 2.141 67 L HA -0.006 4.333 4.340 -0.002 0.000 0.209 67 L C 3.399 180.268 176.870 -0.001 0.000 1.094 67 L CA 0.774 55.615 54.840 0.002 0.000 0.763 67 L CB -0.338 41.721 42.059 -0.000 0.000 0.908 67 L HN 0.316 nan 8.230 nan 0.000 0.437 68 A N -0.297 122.522 122.820 -0.002 0.000 1.865 68 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 68 A C 2.376 179.957 177.584 -0.005 0.000 1.191 68 A CA 2.521 54.555 52.037 -0.005 0.000 0.623 68 A CB -0.910 18.085 19.000 -0.008 0.000 0.826 68 A HN 0.362 nan 8.150 nan 0.000 0.444 69 T N -0.713 113.839 114.554 -0.003 0.000 2.732 69 T HA -0.066 4.283 4.350 -0.002 0.000 0.261 69 T C 2.169 176.869 174.700 -0.001 0.000 1.040 69 T CA 1.481 63.580 62.100 -0.002 0.000 1.145 69 T CB -0.216 68.651 68.868 -0.001 0.000 0.866 69 T HN 0.326 nan 8.240 nan 0.000 0.427 70 R N 1.160 121.661 120.500 0.002 0.000 2.081 70 R HA -0.002 4.337 4.340 -0.002 0.000 0.235 70 R C 2.296 178.597 176.300 0.002 0.000 1.131 70 R CA 1.163 57.265 56.100 0.004 0.000 0.960 70 R CB -0.998 29.306 30.300 0.007 0.000 0.856 70 R HN 0.526 nan 8.270 nan 0.000 0.436 71 V N -5.382 114.532 119.914 0.001 0.000 3.398 71 V HA 0.519 4.638 4.120 -0.002 0.000 0.298 71 V C 0.909 177.000 176.094 -0.004 0.000 1.496 71 V CA 0.333 62.633 62.300 -0.001 0.000 1.044 71 V CB 0.455 32.279 31.823 0.000 0.000 0.880 71 V HN 0.353 nan 8.190 nan 0.000 0.443 72 G N 1.165 109.962 108.800 -0.005 0.000 2.136 72 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.242 72 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.242 72 G C -0.273 174.622 174.900 -0.009 0.000 0.989 72 G CA 0.299 45.395 45.100 -0.007 0.000 0.682 72 G HN 0.807 nan 8.290 nan 0.000 0.522 73 L N 1.619 122.838 121.223 -0.008 0.000 2.418 73 L HA 0.726 5.065 4.340 -0.002 0.000 0.274 73 L C 0.533 177.397 176.870 -0.010 0.000 1.135 73 L CA 0.981 55.816 54.840 -0.009 0.000 0.870 73 L CB 1.221 43.275 42.059 -0.008 0.000 1.154 73 L HN 0.358 nan 8.230 nan 0.000 0.462 74 S N 4.573 120.266 115.700 -0.011 0.000 2.851 74 S HA 0.730 5.199 4.470 -0.002 0.000 0.317 74 S C -0.863 173.730 174.600 -0.012 0.000 1.144 74 S CA -0.728 57.464 58.200 -0.013 0.000 0.862 74 S CB 0.935 64.125 63.200 -0.017 0.000 1.259 74 S HN 0.476 nan 8.310 nan 0.000 0.564 75 I N 2.093 122.655 120.570 -0.014 0.000 2.447 75 I HA 0.311 4.479 4.170 -0.002 0.000 0.287 75 I C 0.818 176.925 176.117 -0.016 0.000 1.023 75 I CA -0.600 60.694 61.300 -0.011 0.000 1.083 75 I CB 2.149 40.146 38.000 -0.005 0.000 1.245 75 I HN 0.485 nan 8.210 nan 0.000 0.434 76 V N 4.421 124.326 119.914 -0.014 0.000 2.332 76 V HA -0.233 3.885 4.120 -0.002 0.000 0.248 76 V C 1.666 177.748 176.094 -0.019 0.000 1.055 76 V CA 1.934 64.224 62.300 -0.016 0.000 1.038 76 V CB -0.661 31.154 31.823 -0.014 0.000 0.651 76 V HN 0.946 nan 8.190 nan 0.000 0.450 77 N N -0.298 118.390 118.700 -0.019 0.000 2.327 77 N HA 0.039 4.777 4.740 -0.002 0.000 0.231 77 N C 0.345 175.842 175.510 -0.022 0.000 1.130 77 N CA 0.151 53.188 53.050 -0.022 0.000 0.845 77 N CB 0.329 38.801 38.487 -0.024 0.000 1.073 77 N HN 0.325 nan 8.380 nan 0.000 0.496 78 S N 2.268 117.953 115.700 -0.026 0.000 2.549 78 S HA 0.248 4.717 4.470 -0.002 0.000 0.279 78 S C -2.157 172.411 174.600 -0.054 0.000 1.321 78 S CA -0.876 57.303 58.200 -0.034 0.000 1.054 78 S CB 0.160 63.329 63.200 -0.051 0.000 0.899 78 S HN 0.290 nan 8.310 nan 0.000 0.497 79 P HA 0.301 nan 4.420 nan 0.000 0.285 79 P C -0.034 177.286 177.300 0.034 0.000 1.259 79 P CA -0.396 62.707 63.100 0.005 0.000 0.794 79 P CB 0.602 32.317 31.700 0.025 0.000 0.940 80 G N 1.970 110.799 108.800 0.048 0.000 2.398 80 G HA2 0.313 4.272 3.960 -0.002 0.000 0.246 80 G HA3 0.313 4.272 3.960 -0.002 0.000 0.246 80 G C -0.350 174.553 174.900 0.005 0.000 1.289 80 G CA -0.107 44.999 45.100 0.010 0.000 0.869 80 G HN 0.446 nan 8.290 nan 0.000 0.543 81 T N 3.048 117.585 114.554 -0.029 0.000 2.770 81 T HA 0.377 4.726 4.350 -0.002 0.000 0.297 81 T C 0.321 174.977 174.700 -0.073 0.000 0.997 81 T CA -0.055 62.023 62.100 -0.035 0.000 0.949 81 T CB 0.660 69.507 68.868 -0.036 0.000 0.941 81 T HN 0.341 nan 8.240 nan 0.000 0.457 82 I N 3.709 124.248 120.570 -0.052 0.000 2.307 82 I HA 0.246 4.414 4.170 -0.002 0.000 0.289 82 I C 0.165 176.277 176.117 -0.007 0.000 1.021 82 I CA -0.843 60.425 61.300 -0.053 0.000 1.224 82 I CB 0.878 38.882 38.000 0.007 0.000 1.376 82 I HN 0.463 nan 8.210 nan 0.000 0.470 83 D N 4.848 125.247 120.400 -0.003 0.000 2.339 83 D HA 0.127 4.766 4.640 -0.002 0.000 0.245 83 D C 1.096 177.448 176.300 0.087 0.000 1.115 83 D CA -0.055 53.964 54.000 0.032 0.000 0.917 83 D CB 1.672 42.493 40.800 0.035 0.000 1.192 83 D HN 0.629 nan 8.370 nan 0.000 0.428 84 A N 2.188 125.042 122.820 0.057 0.000 1.958 84 A HA -0.160 4.159 4.320 -0.002 0.000 0.221 84 A C 1.965 179.624 177.584 0.126 0.000 1.178 84 A CA 2.116 54.204 52.037 0.085 0.000 0.642 84 A CB -0.754 18.292 19.000 0.076 0.000 0.816 84 A HN 0.657 nan 8.150 nan 0.000 0.453 85 G N -2.999 105.883 108.800 0.137 0.000 2.813 85 G HA2 0.141 4.100 3.960 -0.002 0.000 0.209 85 G HA3 0.141 4.100 3.960 -0.002 0.000 0.209 85 G C 0.380 175.367 174.900 0.145 0.000 1.150 85 G CA 0.179 45.359 45.100 0.133 0.000 0.785 85 G HN 0.462 nan 8.290 nan 0.000 0.535 86 Y N 1.758 122.077 120.300 0.031 0.000 2.436 86 Y HA 0.401 4.950 4.550 -0.002 0.000 0.336 86 Y C 0.972 176.885 175.900 0.022 0.000 1.049 86 Y CA -0.926 57.187 58.100 0.023 0.000 1.294 86 Y CB 0.788 39.259 38.460 0.018 0.000 1.179 86 Y HN -0.109 nan 8.280 nan 0.000 0.520 87 R N 4.059 124.272 120.500 -0.477 0.000 2.508 87 R HA 0.252 4.591 4.340 -0.002 0.000 0.300 87 R C 0.562 176.522 176.300 -0.566 0.000 0.970 87 R CA 0.260 56.128 56.100 -0.387 0.000 1.102 87 R CB 0.364 30.552 30.300 -0.186 0.000 1.246 87 R HN 0.845 nan 8.270 nan 0.000 0.539 88 G N 0.561 108.611 108.800 -1.249 0.000 2.621 88 G HA2 0.075 4.034 3.960 -0.002 0.000 0.271 88 G HA3 0.075 4.034 3.960 -0.002 0.000 0.271 88 G C -0.547 174.133 174.900 -0.366 0.000 1.236 88 G CA -0.421 44.193 45.100 -0.810 0.000 0.958 88 G HN 0.128 nan 8.290 nan 0.000 0.512 89 E N -0.731 119.448 120.200 -0.035 0.000 2.376 89 E HA 0.088 4.437 4.350 -0.002 0.000 0.266 89 E C 0.211 176.964 176.600 0.255 0.000 1.009 89 E CA -0.265 56.189 56.400 0.090 0.000 0.902 89 E CB 0.357 30.100 29.700 0.072 0.000 0.972 89 E HN 0.228 nan 8.360 nan 0.000 0.439 90 I N 5.190 125.888 120.570 0.214 0.000 2.533 90 I HA 0.023 4.192 4.170 -0.002 0.000 0.284 90 I C 0.332 176.514 176.117 0.110 0.000 1.109 90 I CA 0.542 61.952 61.300 0.183 0.000 1.412 90 I CB 0.311 38.385 38.000 0.124 0.000 1.396 90 I HN 0.350 nan 8.210 nan 0.000 0.543 91 K N 5.776 126.223 120.400 0.078 0.000 2.324 91 K HA 0.616 4.934 4.320 -0.002 0.000 0.253 91 K C -1.242 175.371 176.600 0.023 0.000 0.932 91 K CA -0.797 55.521 56.287 0.050 0.000 0.799 91 K CB 2.895 35.425 32.500 0.051 0.000 1.154 91 K HN 0.259 nan 8.250 nan 0.000 0.425 92 V N 1.886 121.812 119.914 0.021 0.000 2.370 92 V HA 0.296 4.414 4.120 -0.002 0.000 0.283 92 V C 0.036 176.133 176.094 0.006 0.000 1.023 92 V CA -0.880 61.426 62.300 0.011 0.000 0.857 92 V CB 1.357 33.187 31.823 0.013 0.000 0.985 92 V HN 0.900 nan 8.190 nan 0.000 0.443 93 A N 6.857 129.676 122.820 -0.001 0.000 3.004 93 A HA 0.506 4.824 4.320 -0.002 0.000 0.286 93 A C 0.080 177.661 177.584 -0.005 0.000 1.632 93 A CA -0.209 51.825 52.037 -0.004 0.000 1.339 93 A CB -0.647 18.348 19.000 -0.009 0.000 1.136 93 A HN 0.811 nan 8.150 nan 0.000 0.577 94 L N 1.654 122.875 121.223 -0.003 0.000 2.426 94 L HA 0.406 4.744 4.340 -0.002 0.000 0.271 94 L C 0.164 177.030 176.870 -0.008 0.000 1.169 94 L CA 0.186 55.023 54.840 -0.006 0.000 0.836 94 L CB 0.881 42.936 42.059 -0.006 0.000 1.112 94 L HN 0.643 nan 8.230 nan 0.000 0.465 95 I N 2.707 123.271 120.570 -0.010 0.000 2.686 95 I HA 0.282 4.450 4.170 -0.002 0.000 0.295 95 I C -0.775 175.335 176.117 -0.011 0.000 1.114 95 I CA -0.651 60.643 61.300 -0.011 0.000 1.038 95 I CB 2.131 40.125 38.000 -0.011 0.000 1.238 95 I HN 0.519 nan 8.210 nan 0.000 0.420 96 N N 7.391 126.084 118.700 -0.012 0.000 2.415 96 N HA 0.278 5.017 4.740 -0.002 0.000 0.246 96 N C -0.111 175.392 175.510 -0.010 0.000 1.078 96 N CA -0.046 52.997 53.050 -0.011 0.000 0.942 96 N CB 0.709 39.189 38.487 -0.012 0.000 1.140 96 N HN 0.688 nan 8.380 nan 0.000 0.501 97 L N 1.518 122.735 121.223 -0.010 0.000 2.653 97 L HA 0.224 4.562 4.340 -0.002 0.000 0.231 97 L C 0.344 177.209 176.870 -0.008 0.000 1.153 97 L CA -0.190 54.644 54.840 -0.010 0.000 0.933 97 L CB -0.255 41.798 42.059 -0.011 0.000 1.175 97 L HN 0.461 nan 8.230 nan 0.000 0.473 98 D N 0.320 120.715 120.400 -0.008 0.000 2.345 98 D HA 0.101 4.740 4.640 -0.002 0.000 0.247 98 D C -1.464 174.833 176.300 -0.006 0.000 1.108 98 D CA -1.499 52.498 54.000 -0.007 0.000 0.894 98 D CB 1.594 42.391 40.800 -0.006 0.000 1.203 98 D HN -0.148 nan 8.370 nan 0.000 0.430 99 P HA 0.002 nan 4.420 nan 0.000 0.220 99 P C -0.084 177.213 177.300 -0.004 0.000 1.148 99 P CA 1.018 64.115 63.100 -0.005 0.000 0.803 99 P CB 0.385 32.083 31.700 -0.004 0.000 0.782 100 A N -2.544 120.273 122.820 -0.004 0.000 2.189 100 A HA 0.597 4.916 4.320 -0.002 0.000 0.177 100 A C 0.772 178.354 177.584 -0.003 0.000 1.745 100 A CA 0.442 52.477 52.037 -0.003 0.000 1.284 100 A CB -0.136 18.863 19.000 -0.002 0.000 1.508 100 A HN 0.132 nan 8.150 nan 0.000 0.440 101 A N 2.059 124.876 122.820 -0.004 0.000 2.288 101 A HA 0.704 5.023 4.320 -0.002 0.000 0.320 101 A C -2.851 174.730 177.584 -0.006 0.000 1.217 101 A CA -1.808 50.227 52.037 -0.004 0.000 0.840 101 A CB 0.471 19.470 19.000 -0.002 0.000 1.179 101 A HN 0.154 nan 8.150 nan 0.000 0.504 102 P HA 0.281 nan 4.420 nan 0.000 0.272 102 P C -0.729 176.561 177.300 -0.016 0.000 1.223 102 P CA 0.214 63.306 63.100 -0.013 0.000 0.784 102 P CB 0.800 32.492 31.700 -0.013 0.000 0.923 103 I N 1.518 122.074 120.570 -0.024 0.000 2.378 103 I HA 0.245 4.414 4.170 -0.002 0.000 0.291 103 I C -0.090 175.993 176.117 -0.057 0.000 0.992 103 I CA -1.083 60.198 61.300 -0.031 0.000 1.154 103 I CB 2.019 40.004 38.000 -0.026 0.000 1.315 103 I HN -0.020 nan 8.210 nan 0.000 0.448 104 V N 7.328 127.192 119.914 -0.083 0.000 2.370 104 V HA 0.339 4.458 4.120 -0.002 0.000 0.279 104 V C 0.028 175.987 176.094 -0.225 0.000 1.029 104 V CA -0.636 61.558 62.300 -0.176 0.000 0.870 104 V CB 1.818 33.508 31.823 -0.222 0.000 0.984 104 V HN 0.374 nan 8.190 nan 0.000 0.451 105 V N 5.264 125.048 119.914 -0.216 0.000 2.435 105 V HA 0.465 4.584 4.120 -0.002 0.000 0.290 105 V C -0.220 175.742 176.094 -0.221 0.000 1.030 105 V CA -0.638 61.573 62.300 -0.148 0.000 0.881 105 V CB 1.412 33.201 31.823 -0.056 0.000 0.983 105 V HN 0.785 nan 8.190 nan 0.000 0.445 106 H N 3.517 122.604 119.070 0.028 0.000 2.499 106 H HA 0.388 4.943 4.556 -0.002 0.000 0.340 106 H C 0.263 175.616 175.328 0.042 0.000 1.148 106 H CA -0.729 55.337 56.048 0.030 0.000 1.215 106 H CB 1.392 31.171 29.762 0.029 0.000 1.529 106 H HN 0.578 nan 8.280 nan 0.000 0.510 107 R N 0.625 121.227 120.500 0.171 0.000 2.504 107 R HA 0.027 4.365 4.340 -0.002 0.000 0.291 107 R C 0.740 177.114 176.300 0.124 0.000 0.974 107 R CA 1.414 57.585 56.100 0.118 0.000 1.077 107 R CB -0.258 30.091 30.300 0.081 0.000 0.926 107 R HN 1.034 nan 8.270 nan 0.000 0.407 108 G N 2.922 111.806 108.800 0.139 0.000 2.213 108 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.226 108 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.226 108 G C -0.464 174.612 174.900 0.294 0.000 0.992 108 G CA 0.110 45.306 45.100 0.160 0.000 0.632 108 G HN 0.670 nan 8.290 nan 0.000 0.511 109 D N 0.742 121.275 120.400 0.222 0.000 2.341 109 D HA 0.473 5.111 4.640 -0.002 0.000 0.245 109 D C 0.901 177.258 176.300 0.096 0.000 1.106 109 D CA -0.071 54.024 54.000 0.158 0.000 0.905 109 D CB 0.549 41.419 40.800 0.117 0.000 1.202 109 D HN 0.308 nan 8.370 nan 0.000 0.426 110 R N 1.738 122.217 120.500 -0.034 0.000 2.216 110 R HA 0.275 4.613 4.340 -0.002 0.000 0.332 110 R C 0.913 177.152 176.300 -0.103 0.000 1.056 110 R CA -0.099 55.872 56.100 -0.216 0.000 0.901 110 R CB 0.498 30.625 30.300 -0.289 0.000 1.039 110 R HN 0.514 nan 8.270 nan 0.000 0.456 111 I N -1.252 119.265 120.570 -0.089 0.000 4.227 111 I HA 0.497 4.665 4.170 -0.002 0.000 0.334 111 I C 0.299 176.396 176.117 -0.033 0.000 1.341 111 I CA -0.241 61.037 61.300 -0.037 0.000 1.123 111 I CB 0.876 38.871 38.000 -0.009 0.000 1.097 111 I HN 0.438 nan 8.210 nan 0.000 0.399 112 A N 1.502 124.290 122.820 -0.054 0.000 2.511 112 A HA 0.718 5.037 4.320 -0.002 0.000 0.293 112 A C -1.728 175.827 177.584 -0.049 0.000 1.098 112 A CA -0.659 51.361 52.037 -0.027 0.000 0.643 112 A CB 1.011 20.008 19.000 -0.005 0.000 1.302 112 A HN 0.348 nan 8.150 nan 0.000 0.446 113 Q N -0.129 119.660 119.800 -0.019 0.000 2.397 113 Q HA 0.765 5.104 4.340 -0.002 0.000 0.275 113 Q C -1.811 174.151 176.000 -0.063 0.000 1.090 113 Q CA -0.834 54.941 55.803 -0.046 0.000 0.809 113 Q CB 2.148 30.865 28.738 -0.035 0.000 1.362 113 Q HN 0.914 nan 8.270 nan 0.000 0.431 114 L N 2.667 123.842 121.223 -0.080 0.000 2.305 114 L HA 0.494 4.833 4.340 -0.002 0.000 0.284 114 L C -1.840 174.951 176.870 -0.132 0.000 1.013 114 L CA -0.496 54.288 54.840 -0.093 0.000 0.819 114 L CB 1.325 43.359 42.059 -0.042 0.000 1.227 114 L HN 0.694 nan 8.230 nan 0.000 0.417 115 L N 5.237 126.331 121.223 -0.215 0.000 2.352 115 L HA 0.695 5.034 4.340 -0.002 0.000 0.269 115 L C -0.543 176.256 176.870 -0.118 0.000 1.034 115 L CA -0.507 54.217 54.840 -0.194 0.000 0.806 115 L CB 2.051 43.917 42.059 -0.321 0.000 1.244 115 L HN 0.318 nan 8.230 nan 0.000 0.447 116 V N 1.582 121.450 119.914 -0.076 0.000 2.531 116 V HA 0.571 4.690 4.120 -0.002 0.000 0.301 116 V C -0.500 175.571 176.094 -0.040 0.000 1.034 116 V CA -0.630 61.642 62.300 -0.046 0.000 0.865 116 V CB 1.664 33.472 31.823 -0.025 0.000 0.995 116 V HN 0.746 nan 8.190 nan 0.000 0.424 117 Q N 2.872 122.651 119.800 -0.034 0.000 2.423 117 Q HA 0.565 4.904 4.340 -0.002 0.000 0.278 117 Q C -0.740 175.243 176.000 -0.028 0.000 1.097 117 Q CA -1.018 54.770 55.803 -0.026 0.000 0.809 117 Q CB 3.051 31.777 28.738 -0.021 0.000 1.391 117 Q HN 0.596 nan 8.270 nan 0.000 0.428 118 R N 0.444 120.929 120.500 -0.025 0.000 2.679 118 R HA 0.300 4.639 4.340 -0.002 0.000 0.268 118 R C -0.533 175.742 176.300 -0.042 0.000 1.044 118 R CA 0.003 56.082 56.100 -0.035 0.000 1.105 118 R CB 0.711 30.996 30.300 -0.025 0.000 0.989 118 R HN 0.317 nan 8.270 nan 0.000 0.447 119 V N 1.837 121.713 119.914 -0.064 0.000 2.962 119 V HA 0.196 4.315 4.120 -0.002 0.000 0.313 119 V C -0.942 175.109 176.094 -0.072 0.000 1.099 119 V CA -0.819 61.443 62.300 -0.063 0.000 0.971 119 V CB 2.358 34.138 31.823 -0.072 0.000 1.028 119 V HN 0.645 nan 8.190 nan 0.000 0.430 120 E N 4.966 125.134 120.200 -0.052 0.000 2.152 120 E HA 0.308 4.657 4.350 -0.002 0.000 0.285 120 E C -0.709 175.857 176.600 -0.057 0.000 1.043 120 E CA -0.126 56.246 56.400 -0.046 0.000 0.839 120 E CB 1.329 31.014 29.700 -0.025 0.000 1.069 120 E HN 0.534 nan 8.360 nan 0.000 0.399 121 L N 4.156 125.334 121.223 -0.075 0.000 2.404 121 L HA 0.093 4.431 4.340 -0.002 0.000 0.277 121 L C 0.428 177.286 176.870 -0.021 0.000 1.184 121 L CA -0.707 54.091 54.840 -0.071 0.000 1.013 121 L CB -0.089 41.899 42.059 -0.118 0.000 1.318 121 L HN 0.242 nan 8.230 nan 0.000 0.435 122 V N 0.060 119.967 119.914 -0.012 0.000 2.775 122 V HA 0.264 4.383 4.120 -0.002 0.000 0.299 122 V C 0.216 176.319 176.094 0.014 0.000 1.062 122 V CA -0.684 61.618 62.300 0.003 0.000 1.063 122 V CB 1.441 33.268 31.823 0.005 0.000 0.994 122 V HN 0.720 nan 8.190 nan 0.000 0.483 123 E N 3.486 123.698 120.200 0.020 0.000 2.081 123 E HA 0.415 4.764 4.350 -0.002 0.000 0.276 123 E C -0.752 175.863 176.600 0.025 0.000 0.950 123 E CA -0.656 55.758 56.400 0.025 0.000 0.776 123 E CB 1.124 30.840 29.700 0.027 0.000 1.094 123 E HN 0.792 nan 8.360 nan 0.000 0.402 124 L N 4.189 125.427 121.223 0.025 0.000 2.453 124 L HA 0.168 4.507 4.340 -0.002 0.000 0.272 124 L C -0.433 176.453 176.870 0.026 0.000 1.182 124 L CA -0.364 54.492 54.840 0.027 0.000 0.858 124 L CB 0.920 42.994 42.059 0.024 0.000 1.120 124 L HN 0.373 nan 8.230 nan 0.000 0.474 125 V N 3.365 123.298 119.914 0.032 0.000 2.376 125 V HA 0.199 4.318 4.120 -0.002 0.000 0.287 125 V C 0.040 176.144 176.094 0.018 0.000 1.015 125 V CA -0.662 61.654 62.300 0.025 0.000 0.834 125 V CB 1.521 33.364 31.823 0.033 0.000 1.001 125 V HN 0.730 nan 8.190 nan 0.000 0.428 126 E N 4.341 124.541 120.200 -0.001 0.000 2.259 126 E HA 0.577 4.926 4.350 -0.002 0.000 0.281 126 E C -0.646 175.928 176.600 -0.044 0.000 1.027 126 E CA -0.401 55.984 56.400 -0.024 0.000 0.838 126 E CB 1.610 31.296 29.700 -0.025 0.000 1.066 126 E HN 0.635 nan 8.360 nan 0.000 0.401 127 V N 1.309 121.168 119.914 -0.090 0.000 3.074 127 V HA 0.412 4.531 4.120 -0.002 0.000 0.314 127 V C 0.641 176.637 176.094 -0.163 0.000 1.117 127 V CA -0.046 62.187 62.300 -0.112 0.000 1.014 127 V CB 1.545 33.302 31.823 -0.111 0.000 1.057 127 V HN 0.753 nan 8.190 nan 0.000 0.438 128 S N 0.322 115.942 115.700 -0.134 0.000 2.501 128 S HA 0.288 4.756 4.470 -0.002 0.000 0.220 128 S C 0.771 175.261 174.600 -0.184 0.000 0.997 128 S CA 0.484 58.605 58.200 -0.133 0.000 0.919 128 S CB -0.446 62.706 63.200 -0.080 0.000 0.778 128 S HN 2.071 nan 8.310 nan 0.000 0.523 129 S N -1.015 114.552 115.700 -0.220 0.000 2.595 129 S HA 0.596 5.065 4.470 -0.002 0.000 0.270 129 S C -0.353 174.106 174.600 -0.235 0.000 1.145 129 S CA -0.816 57.221 58.200 -0.271 0.000 0.825 129 S CB -0.274 62.862 63.200 -0.107 0.000 1.107 129 S HN -0.047 nan 8.310 nan 0.000 0.461 130 F N 1.554 121.504 119.950 -0.000 0.000 2.367 130 F HA 0.100 4.625 4.527 -0.003 0.000 0.298 130 F C 1.877 177.677 175.800 -0.000 0.000 1.094 130 F CA 0.846 58.846 58.000 -0.000 0.000 1.409 130 F CB -0.599 38.401 39.000 -0.001 0.000 1.064 130 F HN 0.581 nan 8.300 nan 0.000 0.528 131 D N 0.483 120.970 120.400 0.145 0.000 2.149 131 D HA -0.263 4.376 4.640 -0.002 0.000 0.194 131 D C 2.080 178.417 176.300 0.061 0.000 1.001 131 D CA 1.678 55.728 54.000 0.083 0.000 0.849 131 D CB -0.641 40.189 40.800 0.049 0.000 0.939 131 D HN 0.519 nan 8.370 nan 0.000 0.449 132 E N 1.029 121.253 120.200 0.039 0.000 2.031 132 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 132 E C 1.728 178.349 176.600 0.036 0.000 0.994 132 E CA 1.231 57.643 56.400 0.020 0.000 0.800 132 E CB -0.229 29.464 29.700 -0.011 0.000 0.752 132 E HN 0.133 nan 8.360 nan 0.000 0.447 133 A N 0.801 123.657 122.820 0.060 0.000 2.276 133 A HA 0.295 4.614 4.320 -0.002 0.000 0.205 133 A C 0.904 178.534 177.584 0.077 0.000 1.234 133 A CA 1.019 53.103 52.037 0.078 0.000 0.797 133 A CB -0.935 18.145 19.000 0.134 0.000 0.769 133 A HN 0.579 nan 8.150 nan 0.000 0.491 134 G N 0.000 108.839 108.800 0.065 0.000 5.446 134 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 134 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 134 G CA 0.000 45.130 45.100 0.051 0.000 0.502 134 G HN 0.000 nan 8.290 nan 0.000 0.925