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 2b98_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKKVGIVDTT FARVDMASIA IKKLKELSPN IKIIRKTVPG IKDLPVACKK DATA SEQUENCE LLEEEGCDIV MALGMPGKAE KDKVCAHEAS LGLMLAQLMT NKHIIEVFVH DATA SEQUENCE EDEAKDDKEL DWLAKRRAEE HAENVYYLLF KPEYLTRMAG K 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.733 174.700 0.054 0.000 1.109 2 T CA 0.000 62.150 62.100 0.083 0.000 1.349 2 T CB 0.000 68.931 68.868 0.104 0.000 0.612 3 K N 0.701 121.155 120.400 0.089 0.000 2.203 3 K HA 0.677 4.987 4.320 -0.017 0.000 0.251 3 K C -0.835 175.793 176.600 0.048 0.000 0.944 3 K CA -0.773 55.528 56.287 0.023 0.000 0.829 3 K CB 2.125 34.592 32.500 -0.056 0.000 1.125 3 K HN 0.769 nan 8.250 nan 0.000 0.430 4 K N 1.339 121.748 120.400 0.015 0.000 2.426 4 K HA 0.394 4.704 4.320 -0.017 0.000 0.254 4 K C -1.253 175.357 176.600 0.016 0.000 0.936 4 K CA -0.616 55.685 56.287 0.023 0.000 0.801 4 K CB 1.450 33.959 32.500 0.016 0.000 1.139 4 K HN 0.231 nan 8.250 nan 0.000 0.424 5 V N 2.723 122.655 119.914 0.029 0.000 2.459 5 V HA 0.575 4.685 4.120 -0.017 0.000 0.295 5 V C 0.422 176.530 176.094 0.023 0.000 1.029 5 V CA -0.833 61.483 62.300 0.026 0.000 0.874 5 V CB 1.619 33.465 31.823 0.039 0.000 0.985 5 V HN 0.903 nan 8.190 nan 0.000 0.438 6 G N 3.810 112.620 108.800 0.017 0.000 2.371 6 G HA2 0.705 4.655 3.960 -0.017 0.000 0.326 6 G HA3 0.705 4.655 3.960 -0.017 0.000 0.326 6 G C -1.152 173.759 174.900 0.018 0.000 1.127 6 G CA -0.404 44.705 45.100 0.016 0.000 0.885 6 G HN 0.534 nan 8.290 nan 0.000 0.477 7 I N 1.554 122.136 120.570 0.019 0.000 2.439 7 I HA 0.262 4.422 4.170 -0.017 0.000 0.283 7 I C -0.394 175.738 176.117 0.025 0.000 1.023 7 I CA -0.579 60.734 61.300 0.023 0.000 1.100 7 I CB 2.229 40.242 38.000 0.023 0.000 1.238 7 I HN 0.176 nan 8.210 nan 0.000 0.445 8 V N 5.734 125.666 119.914 0.030 0.000 2.384 8 V HA 0.631 4.741 4.120 -0.017 0.000 0.287 8 V C -0.509 175.613 176.094 0.048 0.000 1.020 8 V CA -0.498 61.823 62.300 0.035 0.000 0.850 8 V CB 1.290 33.133 31.823 0.034 0.000 0.987 8 V HN 0.792 nan 8.190 nan 0.000 0.436 9 D N 2.904 123.330 120.400 0.042 0.000 2.801 9 D HA 0.741 5.371 4.640 -0.017 0.000 0.277 9 D C -0.137 176.189 176.300 0.043 0.000 1.125 9 D CA -0.440 53.589 54.000 0.048 0.000 1.102 9 D CB 1.812 42.636 40.800 0.040 0.000 1.400 9 D HN 0.571 nan 8.370 nan 0.000 0.601 10 T N -4.950 109.631 114.554 0.046 0.000 2.901 10 T HA 0.523 4.863 4.350 -0.017 0.000 0.293 10 T C 0.881 175.617 174.700 0.060 0.000 1.084 10 T CA -0.059 62.074 62.100 0.056 0.000 1.008 10 T CB 1.275 70.188 68.868 0.075 0.000 1.170 10 T HN 0.555 nan 8.240 nan 0.000 0.509 11 T N -1.216 113.383 114.554 0.075 0.000 3.035 11 T HA 0.071 4.412 4.350 -0.017 0.000 0.259 11 T C 1.501 176.252 174.700 0.086 0.000 1.078 11 T CA 0.219 62.358 62.100 0.065 0.000 1.132 11 T CB -0.614 68.289 68.868 0.058 0.000 0.900 11 T HN 0.501 nan 8.240 nan 0.000 0.480 12 F N 3.218 123.149 119.950 -0.032 0.000 2.186 12 F HA 0.446 4.965 4.527 -0.013 0.000 0.299 12 F C 1.469 177.243 175.800 -0.043 0.000 1.090 12 F CA -0.152 57.824 58.000 -0.040 0.000 1.307 12 F CB -0.775 38.192 39.000 -0.055 0.000 1.019 12 F HN 0.272 nan 8.300 nan 0.000 0.489 13 A N 0.892 123.719 122.820 0.012 0.000 2.507 13 A HA 0.128 4.438 4.320 -0.017 0.000 0.235 13 A C 1.204 178.705 177.584 -0.138 0.000 1.070 13 A CA -0.056 51.933 52.037 -0.080 0.000 0.768 13 A CB 0.166 19.170 19.000 0.006 0.000 1.011 13 A HN 0.546 nan 8.150 nan 0.000 0.502 14 R N 0.444 120.862 120.500 -0.136 0.000 2.334 14 R HA 0.190 4.520 4.340 -0.017 0.000 0.212 14 R C -0.644 175.624 176.300 -0.052 0.000 0.897 14 R CA 0.179 56.214 56.100 -0.109 0.000 1.056 14 R CB 0.219 30.446 30.300 -0.122 0.000 1.046 14 R HN 0.459 nan 8.270 nan 0.000 0.513 15 V N 1.569 121.464 119.914 -0.032 0.000 2.555 15 V HA 0.123 4.233 4.120 -0.017 0.000 0.302 15 V C -0.542 175.550 176.094 -0.005 0.000 1.038 15 V CA -1.105 61.188 62.300 -0.010 0.000 0.887 15 V CB 2.251 34.076 31.823 0.003 0.000 0.991 15 V HN -0.046 nan 8.190 nan 0.000 0.434 16 D N 3.826 124.225 120.400 -0.002 0.000 2.352 16 D HA 0.287 4.917 4.640 -0.017 0.000 0.245 16 D C 0.608 176.911 176.300 0.005 0.000 1.224 16 D CA 0.134 54.135 54.000 0.002 0.000 0.879 16 D CB 1.169 41.970 40.800 0.001 0.000 1.057 16 D HN 0.481 nan 8.370 nan 0.000 0.491 17 M N 2.480 122.087 119.600 0.013 0.000 2.501 17 M HA 0.098 4.568 4.480 -0.017 0.000 0.261 17 M C 1.966 178.276 176.300 0.016 0.000 1.129 17 M CA 0.088 55.397 55.300 0.016 0.000 1.126 17 M CB 0.287 32.908 32.600 0.035 0.000 1.359 17 M HN 0.452 nan 8.290 nan 0.000 0.471 18 A N 0.170 123.002 122.820 0.019 0.000 1.933 18 A HA -0.136 4.174 4.320 -0.017 0.000 0.218 18 A C 2.264 179.854 177.584 0.010 0.000 1.175 18 A CA 2.117 54.165 52.037 0.018 0.000 0.628 18 A CB -0.679 18.332 19.000 0.019 0.000 0.814 18 A HN 0.401 nan 8.150 nan 0.000 0.444 19 S N -0.104 115.598 115.700 0.004 0.000 2.368 19 S HA -0.087 4.373 4.470 -0.017 0.000 0.224 19 S C 1.804 176.399 174.600 -0.008 0.000 1.029 19 S CA 1.274 59.473 58.200 -0.001 0.000 0.988 19 S CB -0.340 62.859 63.200 -0.002 0.000 0.838 19 S HN 0.503 nan 8.310 nan 0.000 0.462 20 I N 1.958 122.522 120.570 -0.011 0.000 2.226 20 I HA -0.143 4.017 4.170 -0.017 0.000 0.245 20 I C 2.579 178.684 176.117 -0.020 0.000 1.100 20 I CA 1.360 62.647 61.300 -0.022 0.000 1.374 20 I CB -1.794 36.188 38.000 -0.029 0.000 1.057 20 I HN 0.234 nan 8.210 nan 0.000 0.413 21 A N 0.780 123.597 122.820 -0.006 0.000 1.903 21 A HA -0.057 4.253 4.320 -0.017 0.000 0.213 21 A C 2.190 179.773 177.584 -0.002 0.000 1.185 21 A CA 0.706 52.744 52.037 0.001 0.000 0.628 21 A CB -0.493 18.520 19.000 0.022 0.000 0.830 21 A HN 0.201 nan 8.150 nan 0.000 0.446 22 I N 0.689 121.260 120.570 0.002 0.000 2.118 22 I HA -0.266 3.894 4.170 -0.017 0.000 0.241 22 I C 2.337 178.447 176.117 -0.011 0.000 1.070 22 I CA 1.887 63.188 61.300 0.001 0.000 1.327 22 I CB -0.940 37.062 38.000 0.003 0.000 1.034 22 I HN 0.430 nan 8.210 nan 0.000 0.405 23 K N 0.700 121.089 120.400 -0.018 0.000 2.020 23 K HA -0.299 4.011 4.320 -0.017 0.000 0.212 23 K C 2.249 178.821 176.600 -0.046 0.000 1.050 23 K CA 2.119 58.389 56.287 -0.029 0.000 0.929 23 K CB -0.116 32.367 32.500 -0.028 0.000 0.714 23 K HN 0.040 nan 8.250 nan 0.000 0.443 24 K N 0.542 120.912 120.400 -0.050 0.000 2.044 24 K HA -0.151 4.159 4.320 -0.017 0.000 0.210 24 K C 1.993 178.539 176.600 -0.090 0.000 1.049 24 K CA 1.255 57.498 56.287 -0.075 0.000 0.927 24 K CB -0.345 32.114 32.500 -0.068 0.000 0.713 24 K HN 0.095 nan 8.250 nan 0.000 0.443 25 L N 1.265 122.458 121.223 -0.050 0.000 2.083 25 L HA -0.106 4.224 4.340 -0.017 0.000 0.209 25 L C 1.830 178.677 176.870 -0.039 0.000 1.083 25 L CA 1.821 56.647 54.840 -0.024 0.000 0.752 25 L CB -0.580 41.494 42.059 0.025 0.000 0.899 25 L HN 0.217 nan 8.230 nan 0.000 0.433 26 K N -0.989 119.386 120.400 -0.043 0.000 2.305 26 K HA -0.117 4.193 4.320 -0.017 0.000 0.199 26 K C 1.843 178.395 176.600 -0.079 0.000 1.047 26 K CA 0.578 56.839 56.287 -0.043 0.000 0.976 26 K CB 0.181 32.665 32.500 -0.027 0.000 0.765 26 K HN 0.384 nan 8.250 nan 0.000 0.474 27 E N 1.329 121.465 120.200 -0.107 0.000 2.086 27 E HA -0.108 4.232 4.350 -0.017 0.000 0.190 27 E C 1.840 178.317 176.600 -0.204 0.000 0.975 27 E CA 0.529 56.850 56.400 -0.131 0.000 0.813 27 E CB 0.119 29.748 29.700 -0.118 0.000 0.768 27 E HN 0.187 nan 8.360 nan 0.000 0.457 28 L N 0.121 121.161 121.223 -0.306 0.000 2.109 28 L HA 0.026 4.356 4.340 -0.017 0.000 0.207 28 L C 1.377 177.954 176.870 -0.488 0.000 1.086 28 L CA 0.635 55.133 54.840 -0.569 0.000 0.760 28 L CB 0.181 41.633 42.059 -1.012 0.000 0.910 28 L HN -0.033 nan 8.230 nan 0.000 0.437 29 S N -1.259 114.282 115.700 -0.265 0.000 2.381 29 S HA 0.337 4.797 4.470 -0.017 0.000 0.193 29 S C -2.128 172.421 174.600 -0.084 0.000 1.287 29 S CA -1.050 57.050 58.200 -0.165 0.000 1.199 29 S CB 0.905 64.031 63.200 -0.124 0.000 1.214 29 S HN -0.171 nan 8.310 nan 0.000 0.444 30 P HA 0.010 nan 4.420 nan 0.000 0.228 30 P C 0.197 177.486 177.300 -0.018 0.000 1.151 30 P CA 0.784 63.855 63.100 -0.048 0.000 0.770 30 P CB -0.052 31.616 31.700 -0.053 0.000 0.786 31 N N -0.364 118.329 118.700 -0.013 0.000 2.276 31 N HA 0.099 4.829 4.740 -0.017 0.000 0.212 31 N C 0.206 175.761 175.510 0.076 0.000 1.127 31 N CA -0.245 52.819 53.050 0.023 0.000 0.834 31 N CB -0.914 37.584 38.487 0.017 0.000 1.014 31 N HN 0.219 nan 8.380 nan 0.000 0.491 32 I N -1.941 118.687 120.570 0.097 0.000 2.588 32 I HA 0.257 4.417 4.170 -0.017 0.000 0.283 32 I C 0.421 176.589 176.117 0.085 0.000 1.119 32 I CA -0.843 60.544 61.300 0.145 0.000 1.419 32 I CB 0.449 38.561 38.000 0.186 0.000 1.394 32 I HN -0.289 nan 8.210 nan 0.000 0.562 33 K N 5.606 126.052 120.400 0.077 0.000 2.174 33 K HA 0.617 4.927 4.320 -0.017 0.000 0.275 33 K C -0.818 175.807 176.600 0.043 0.000 1.015 33 K CA -0.243 56.073 56.287 0.049 0.000 0.933 33 K CB 0.798 33.322 32.500 0.040 0.000 1.025 33 K HN 0.523 nan 8.250 nan 0.000 0.463 34 I N 4.808 125.397 120.570 0.032 0.000 2.447 34 I HA 0.358 4.518 4.170 -0.017 0.000 0.287 34 I C -0.793 175.336 176.117 0.020 0.000 1.023 34 I CA -0.626 60.690 61.300 0.027 0.000 1.083 34 I CB 1.354 39.369 38.000 0.025 0.000 1.245 34 I HN 0.448 nan 8.210 nan 0.000 0.434 35 I N 5.663 126.245 120.570 0.019 0.000 2.436 35 I HA 0.437 4.597 4.170 -0.017 0.000 0.289 35 I C 0.094 176.220 176.117 0.015 0.000 1.010 35 I CA -0.655 60.654 61.300 0.015 0.000 1.098 35 I CB 2.280 40.288 38.000 0.013 0.000 1.266 35 I HN 0.557 nan 8.210 nan 0.000 0.434 36 R N 5.272 125.780 120.500 0.014 0.000 2.604 36 R HA 0.634 4.964 4.340 -0.017 0.000 0.287 36 R C -0.958 175.350 176.300 0.014 0.000 0.970 36 R CA -0.669 55.440 56.100 0.015 0.000 0.946 36 R CB 1.867 32.175 30.300 0.014 0.000 1.127 36 R HN 0.700 nan 8.270 nan 0.000 0.473 37 K N 1.752 122.161 120.400 0.016 0.000 2.535 37 K HA 0.315 4.625 4.320 -0.017 0.000 0.251 37 K C -1.827 174.784 176.600 0.019 0.000 0.942 37 K CA -0.554 55.742 56.287 0.015 0.000 0.798 37 K CB 2.285 34.793 32.500 0.014 0.000 1.267 37 K HN 0.573 nan 8.250 nan 0.000 0.434 38 T N 2.912 117.477 114.554 0.018 0.000 2.829 38 T HA 0.511 4.851 4.350 -0.017 0.000 0.280 38 T C -0.753 173.958 174.700 0.019 0.000 0.999 38 T CA -0.687 61.425 62.100 0.021 0.000 0.983 38 T CB 1.270 70.150 68.868 0.020 0.000 0.968 38 T HN 0.453 nan 8.240 nan 0.000 0.446 39 V N 1.819 121.746 119.914 0.021 0.000 2.960 39 V HA 0.585 4.695 4.120 -0.017 0.000 0.315 39 V C -2.324 173.782 176.094 0.019 0.000 1.087 39 V CA -2.607 59.702 62.300 0.015 0.000 0.982 39 V CB 1.649 33.478 31.823 0.010 0.000 1.039 39 V HN 0.417 nan 8.190 nan 0.000 0.437 40 P HA 0.104 nan 4.420 nan 0.000 0.214 40 P C 0.660 177.972 177.300 0.021 0.000 1.163 40 P CA 2.016 65.129 63.100 0.022 0.000 0.883 40 P CB 0.042 31.744 31.700 0.004 0.000 0.788 41 G N -2.447 106.332 108.800 -0.036 0.000 2.725 41 G HA2 0.355 4.305 3.960 -0.017 0.000 0.288 41 G HA3 0.355 4.305 3.960 -0.017 0.000 0.288 41 G C 0.177 175.012 174.900 -0.110 0.000 1.399 41 G CA -0.587 44.444 45.100 -0.114 0.000 0.859 41 G HN 0.053 nan 8.290 nan 0.000 0.479 42 I N -0.408 120.052 120.570 -0.183 0.000 2.335 42 I HA -0.098 4.062 4.170 -0.017 0.000 0.251 42 I C 2.413 178.485 176.117 -0.075 0.000 1.129 42 I CA 1.127 62.328 61.300 -0.164 0.000 1.402 42 I CB 0.149 37.942 38.000 -0.344 0.000 1.069 42 I HN 0.422 nan 8.210 nan 0.000 0.424 43 K N 0.095 120.440 120.400 -0.093 0.000 2.486 43 K HA -0.067 4.243 4.320 -0.017 0.000 0.194 43 K C 0.652 177.235 176.600 -0.028 0.000 1.033 43 K CA 0.669 56.926 56.287 -0.050 0.000 1.004 43 K CB 0.038 32.497 32.500 -0.069 0.000 0.798 43 K HN 0.420 nan 8.250 nan 0.000 0.495 44 D N 0.555 120.939 120.400 -0.027 0.000 2.360 44 D HA 0.018 4.648 4.640 -0.017 0.000 0.210 44 D C 1.716 178.020 176.300 0.006 0.000 1.047 44 D CA 0.183 54.175 54.000 -0.013 0.000 0.854 44 D CB 0.279 41.069 40.800 -0.017 0.000 0.936 44 D HN 0.120 nan 8.370 nan 0.000 0.514 45 L N 1.040 122.277 121.223 0.023 0.000 2.017 45 L HA -0.105 4.225 4.340 -0.017 0.000 0.208 45 L C -0.394 176.498 176.870 0.037 0.000 1.073 45 L CA 1.503 56.372 54.840 0.049 0.000 0.745 45 L CB -1.509 40.615 42.059 0.109 0.000 0.894 45 L HN -0.004 nan 8.230 nan 0.000 0.432 46 P HA -0.174 nan 4.420 nan 0.000 0.213 46 P C 1.835 179.137 177.300 0.002 0.000 1.170 46 P CA 1.617 64.724 63.100 0.012 0.000 0.902 46 P CB -0.086 31.617 31.700 0.005 0.000 0.789 47 V N -0.523 119.391 119.914 -0.000 0.000 2.343 47 V HA -0.233 3.877 4.120 -0.017 0.000 0.247 47 V C 2.455 178.549 176.094 -0.000 0.000 1.051 47 V CA 2.064 64.362 62.300 -0.003 0.000 1.036 47 V CB -2.204 29.617 31.823 -0.004 0.000 0.654 47 V HN 0.080 nan 8.190 nan 0.000 0.451 48 A N -0.348 122.475 122.820 0.005 0.000 1.902 48 A HA -0.229 4.081 4.320 -0.017 0.000 0.217 48 A C 2.388 179.976 177.584 0.007 0.000 1.181 48 A CA 2.254 54.295 52.037 0.007 0.000 0.623 48 A CB -1.209 17.799 19.000 0.012 0.000 0.818 48 A HN 0.611 nan 8.150 nan 0.000 0.443 49 C N -0.777 118.528 119.300 0.008 0.000 2.432 49 C HA -0.086 4.364 4.460 -0.017 0.000 0.277 49 C C 2.704 177.692 174.990 -0.002 0.000 1.249 49 C CA 1.398 60.418 59.018 0.004 0.000 1.725 49 C CB -1.039 26.703 27.740 0.002 0.000 2.028 49 C HN 0.746 nan 8.230 nan 0.000 0.477 50 K N 1.045 121.442 120.400 -0.006 0.000 2.063 50 K HA -0.196 4.114 4.320 -0.017 0.000 0.208 50 K C 2.052 178.647 176.600 -0.007 0.000 1.048 50 K CA 1.535 57.816 56.287 -0.010 0.000 0.928 50 K CB -0.148 32.344 32.500 -0.013 0.000 0.713 50 K HN 0.439 nan 8.250 nan 0.000 0.442 51 K N 0.192 120.589 120.400 -0.004 0.000 2.032 51 K HA -0.172 4.138 4.320 -0.017 0.000 0.209 51 K C 2.063 178.663 176.600 -0.001 0.000 1.048 51 K CA 1.358 57.644 56.287 -0.003 0.000 0.927 51 K CB -0.158 32.341 32.500 -0.001 0.000 0.712 51 K HN 0.057 nan 8.250 nan 0.000 0.441 52 L N 1.004 122.227 121.223 0.001 0.000 2.056 52 L HA -0.126 4.204 4.340 -0.017 0.000 0.207 52 L C 2.014 178.884 176.870 0.000 0.000 1.078 52 L CA 1.463 56.305 54.840 0.002 0.000 0.749 52 L CB -0.467 41.596 42.059 0.006 0.000 0.901 52 L HN 0.171 nan 8.230 nan 0.000 0.433 53 L N -1.263 119.959 121.223 -0.003 0.000 2.017 53 L HA -0.208 4.122 4.340 -0.017 0.000 0.208 53 L C 2.294 179.160 176.870 -0.007 0.000 1.073 53 L CA 1.431 56.267 54.840 -0.006 0.000 0.745 53 L CB -0.369 41.684 42.059 -0.010 0.000 0.894 53 L HN 0.318 nan 8.230 nan 0.000 0.432 54 E N -0.883 119.312 120.200 -0.008 0.000 2.340 54 E HA -0.080 4.260 4.350 -0.017 0.000 0.194 54 E C 1.619 178.215 176.600 -0.006 0.000 0.996 54 E CA 0.430 56.825 56.400 -0.008 0.000 0.869 54 E CB 0.422 30.116 29.700 -0.010 0.000 0.835 54 E HN 0.493 nan 8.360 nan 0.000 0.493 55 E N -0.059 120.139 120.200 -0.004 0.000 2.399 55 E HA 0.018 4.358 4.350 -0.017 0.000 0.205 55 E C 0.949 177.548 176.600 -0.001 0.000 0.906 55 E CA 0.157 56.556 56.400 -0.002 0.000 0.998 55 E CB 0.676 30.375 29.700 -0.002 0.000 1.002 55 E HN -0.014 nan 8.360 nan 0.000 0.501 56 E N -0.044 120.156 120.200 0.000 0.000 2.501 56 E HA 0.130 4.470 4.350 -0.017 0.000 0.200 56 E C 0.619 177.221 176.600 0.002 0.000 1.016 56 E CA 0.307 56.708 56.400 0.002 0.000 0.921 56 E CB 1.074 30.776 29.700 0.004 0.000 1.034 56 E HN 0.304 nan 8.360 nan 0.000 0.468 57 G N 1.716 110.516 108.800 -0.000 0.000 2.249 57 G HA2 -0.324 3.626 3.960 -0.017 0.000 0.273 57 G HA3 -0.324 3.626 3.960 -0.017 0.000 0.273 57 G C 0.388 175.287 174.900 -0.001 0.000 1.036 57 G CA 0.330 45.429 45.100 -0.001 0.000 0.824 57 G HN 0.340 nan 8.290 nan 0.000 0.504 58 C N 0.717 120.017 119.300 -0.000 0.000 2.576 58 C HA 0.295 4.745 4.460 -0.017 0.000 0.401 58 C C 1.723 176.711 174.990 -0.005 0.000 1.314 58 C CA -0.222 58.797 59.018 0.001 0.000 1.855 58 C CB 0.590 28.332 27.740 0.004 0.000 2.537 58 C HN 0.557 nan 8.230 nan 0.000 0.578 59 D N 1.156 121.549 120.400 -0.011 0.000 2.183 59 D HA 0.079 4.709 4.640 -0.017 0.000 0.203 59 D C 0.445 176.741 176.300 -0.007 0.000 0.969 59 D CA 1.322 55.309 54.000 -0.020 0.000 0.842 59 D CB 0.467 41.237 40.800 -0.048 0.000 0.957 59 D HN 0.620 nan 8.370 nan 0.000 0.484 60 I N -0.326 120.244 120.570 -0.001 0.000 3.004 60 I HA 0.238 4.398 4.170 -0.017 0.000 0.305 60 I C -1.780 174.345 176.117 0.014 0.000 1.312 60 I CA -0.736 60.574 61.300 0.017 0.000 0.992 60 I CB 2.561 40.567 38.000 0.010 0.000 1.282 60 I HN -0.401 nan 8.210 nan 0.000 0.449 61 V N 5.535 125.459 119.914 0.017 0.000 2.876 61 V HA 0.520 4.630 4.120 -0.017 0.000 0.312 61 V C -0.516 175.581 176.094 0.004 0.000 1.085 61 V CA -0.640 61.666 62.300 0.010 0.000 0.945 61 V CB 2.128 33.955 31.823 0.006 0.000 1.017 61 V HN 0.618 nan 8.190 nan 0.000 0.428 62 M N 3.268 122.871 119.600 0.005 0.000 2.205 62 M HA 0.714 5.184 4.480 -0.017 0.000 0.344 62 M C -0.287 176.016 176.300 0.005 0.000 1.085 62 M CA -0.460 54.837 55.300 -0.005 0.000 1.001 62 M CB 1.846 34.452 32.600 0.010 0.000 1.626 62 M HN 0.712 nan 8.290 nan 0.000 0.442 63 A N 5.580 128.394 122.820 -0.009 0.000 2.273 63 A HA 0.798 5.108 4.320 -0.017 0.000 0.315 63 A C -0.876 176.778 177.584 0.116 0.000 1.256 63 A CA -0.660 51.405 52.037 0.046 0.000 0.851 63 A CB 0.393 19.409 19.000 0.027 0.000 1.172 63 A HN 0.897 nan 8.150 nan 0.000 0.508 64 L N 2.400 123.713 121.223 0.151 0.000 2.322 64 L HA 0.886 5.216 4.340 -0.017 0.000 0.281 64 L C 0.478 177.452 176.870 0.174 0.000 1.014 64 L CA -0.520 54.422 54.840 0.170 0.000 0.815 64 L CB 2.117 44.233 42.059 0.095 0.000 1.247 64 L HN 0.786 nan 8.230 nan 0.000 0.421 65 G N 2.611 111.512 108.800 0.169 0.000 2.703 65 G HA2 0.622 4.572 3.960 -0.017 0.000 0.294 65 G HA3 0.622 4.572 3.960 -0.017 0.000 0.294 65 G C -1.490 173.344 174.900 -0.110 0.000 1.451 65 G CA -0.613 44.443 45.100 -0.072 0.000 0.869 65 G HN 0.413 nan 8.290 nan 0.000 0.516 66 M N 2.236 121.769 119.600 -0.112 0.000 2.065 66 M HA 0.281 4.751 4.480 -0.017 0.000 0.308 66 M C -2.511 173.722 176.300 -0.112 0.000 0.939 66 M CA -1.503 53.743 55.300 -0.091 0.000 0.890 66 M CB 2.076 34.662 32.600 -0.024 0.000 1.383 66 M HN 0.204 nan 8.290 nan 0.000 0.381 67 P HA 0.113 nan 4.420 nan 0.000 0.268 67 P C 0.322 177.590 177.300 -0.053 0.000 1.208 67 P CA -0.057 62.877 63.100 -0.275 0.000 0.777 67 P CB 0.576 31.893 31.700 -0.639 0.000 0.875 68 G N 1.011 109.846 108.800 0.058 0.000 2.588 68 G HA2 0.135 4.085 3.960 -0.017 0.000 0.278 68 G HA3 0.135 4.085 3.960 -0.017 0.000 0.278 68 G C 0.382 175.340 174.900 0.097 0.000 1.307 68 G CA -0.528 44.633 45.100 0.102 0.000 1.016 68 G HN 0.443 nan 8.290 nan 0.000 0.503 69 K N -0.186 120.269 120.400 0.092 0.000 2.323 69 K HA 0.358 4.668 4.320 -0.017 0.000 0.197 69 K C 1.266 177.912 176.600 0.076 0.000 1.043 69 K CA 0.370 56.712 56.287 0.091 0.000 0.997 69 K CB 0.265 32.807 32.500 0.070 0.000 0.807 69 K HN 0.419 nan 8.250 nan 0.000 0.497 70 A N 2.643 125.502 122.820 0.066 0.000 2.448 70 A HA -0.054 4.256 4.320 -0.017 0.000 0.239 70 A C 1.272 178.887 177.584 0.052 0.000 1.080 70 A CA -0.047 52.021 52.037 0.051 0.000 0.779 70 A CB 0.179 19.205 19.000 0.043 0.000 1.026 70 A HN 0.472 nan 8.150 nan 0.000 0.499 71 E N 0.752 120.976 120.200 0.040 0.000 2.267 71 E HA -0.238 4.102 4.350 -0.017 0.000 0.197 71 E C 1.475 178.097 176.600 0.036 0.000 0.998 71 E CA 1.621 58.042 56.400 0.036 0.000 0.830 71 E CB -0.080 29.635 29.700 0.024 0.000 0.751 71 E HN 0.714 nan 8.360 nan 0.000 0.491 72 K N 0.254 120.673 120.400 0.031 0.000 2.361 72 K HA -0.063 4.247 4.320 -0.017 0.000 0.196 72 K C 0.872 177.483 176.600 0.019 0.000 1.039 72 K CA 0.843 57.144 56.287 0.023 0.000 1.001 72 K CB 0.314 32.822 32.500 0.013 0.000 0.795 72 K HN 0.058 nan 8.250 nan 0.000 0.495 73 D N 1.353 121.770 120.400 0.029 0.000 2.194 73 D HA -0.079 4.551 4.640 -0.017 0.000 0.204 73 D C 1.410 177.740 176.300 0.049 0.000 0.964 73 D CA 0.912 54.922 54.000 0.017 0.000 0.846 73 D CB 0.206 41.029 40.800 0.038 0.000 0.962 73 D HN 0.250 nan 8.370 nan 0.000 0.490 74 K N 0.589 121.045 120.400 0.094 0.000 2.097 74 K HA -0.042 4.268 4.320 -0.017 0.000 0.205 74 K C 2.186 178.876 176.600 0.151 0.000 1.050 74 K CA 0.567 56.943 56.287 0.148 0.000 0.938 74 K CB 0.042 32.609 32.500 0.112 0.000 0.718 74 K HN -0.007 nan 8.250 nan 0.000 0.442 75 V N 1.246 121.225 119.914 0.108 0.000 2.307 75 V HA -0.302 3.808 4.120 -0.017 0.000 0.245 75 V C 2.495 178.664 176.094 0.124 0.000 1.045 75 V CA 1.524 63.905 62.300 0.136 0.000 1.024 75 V CB -0.594 31.280 31.823 0.085 0.000 0.651 75 V HN 0.412 nan 8.190 nan 0.000 0.449 76 C N 0.430 119.761 119.300 0.051 0.000 2.413 76 C HA -0.142 4.308 4.460 -0.017 0.000 0.276 76 C C 3.156 178.157 174.990 0.017 0.000 1.236 76 C CA 0.981 59.997 59.018 -0.003 0.000 1.735 76 C CB -1.379 26.314 27.740 -0.078 0.000 2.031 76 C HN 0.638 nan 8.230 nan 0.000 0.474 77 A N -0.098 122.743 122.820 0.034 0.000 1.883 77 A HA -0.273 4.037 4.320 -0.017 0.000 0.217 77 A C 1.903 179.669 177.584 0.304 0.000 1.186 77 A CA 2.408 54.511 52.037 0.109 0.000 0.624 77 A CB -1.084 17.965 19.000 0.081 0.000 0.822 77 A HN 0.796 nan 8.150 nan 0.000 0.444 78 H N 0.010 119.179 119.070 0.165 0.000 2.387 78 H HA -0.081 4.472 4.556 -0.004 0.000 0.299 78 H C 1.853 177.239 175.328 0.096 0.000 1.090 78 H CA 2.031 58.158 56.048 0.132 0.000 1.332 78 H CB -0.194 29.624 29.762 0.093 0.000 1.386 78 H HN 0.642 nan 8.280 nan 0.000 0.516 79 E N 0.051 120.230 120.200 -0.034 0.000 2.038 79 E HA -0.196 4.144 4.350 -0.017 0.000 0.195 79 E C 2.451 179.023 176.600 -0.048 0.000 1.000 79 E CA 1.112 57.455 56.400 -0.095 0.000 0.803 79 E CB -0.254 29.425 29.700 -0.034 0.000 0.750 79 E HN 0.610 nan 8.360 nan 0.000 0.448 80 A N 0.852 123.703 122.820 0.051 0.000 1.902 80 A HA -0.198 4.112 4.320 -0.017 0.000 0.217 80 A C 2.355 180.012 177.584 0.121 0.000 1.181 80 A CA 1.727 53.837 52.037 0.122 0.000 0.623 80 A CB -0.594 18.538 19.000 0.221 0.000 0.818 80 A HN 0.126 nan 8.150 nan 0.000 0.443 81 S N -0.333 115.451 115.700 0.139 0.000 2.383 81 S HA -0.105 4.355 4.470 -0.017 0.000 0.229 81 S C 1.829 176.392 174.600 -0.060 0.000 1.030 81 S CA 1.390 59.583 58.200 -0.011 0.000 1.002 81 S CB -0.430 62.791 63.200 0.034 0.000 0.829 81 S HN 0.508 nan 8.310 nan 0.000 0.467 82 L N 0.617 121.782 121.223 -0.096 0.000 2.027 82 L HA -0.079 4.251 4.340 -0.017 0.000 0.206 82 L C 2.783 179.610 176.870 -0.072 0.000 1.074 82 L CA 1.284 56.056 54.840 -0.113 0.000 0.745 82 L CB -1.199 40.743 42.059 -0.195 0.000 0.898 82 L HN 0.422 nan 8.230 nan 0.000 0.433 83 G N 0.184 108.951 108.800 -0.055 0.000 2.469 83 G HA2 -0.253 3.697 3.960 -0.017 0.000 0.219 83 G HA3 -0.253 3.697 3.960 -0.017 0.000 0.219 83 G C 1.614 176.494 174.900 -0.034 0.000 1.150 83 G CA 0.680 45.759 45.100 -0.035 0.000 0.763 83 G HN 0.232 nan 8.290 nan 0.000 0.561 84 L N -0.589 120.612 121.223 -0.037 0.000 2.046 84 L HA -0.056 4.274 4.340 -0.017 0.000 0.208 84 L C 2.985 179.818 176.870 -0.063 0.000 1.077 84 L CA 1.228 56.036 54.840 -0.053 0.000 0.747 84 L CB -0.328 41.675 42.059 -0.094 0.000 0.896 84 L HN 0.265 nan 8.230 nan 0.000 0.432 85 M N -0.559 119.002 119.600 -0.065 0.000 2.132 85 M HA -0.189 4.281 4.480 -0.017 0.000 0.263 85 M C 2.263 178.529 176.300 -0.056 0.000 1.065 85 M CA 1.626 56.889 55.300 -0.062 0.000 1.122 85 M CB 0.007 32.575 32.600 -0.054 0.000 1.365 85 M HN 0.174 nan 8.290 nan 0.000 0.411 86 L N -0.463 120.731 121.223 -0.049 0.000 1.989 86 L HA -0.201 4.129 4.340 -0.017 0.000 0.211 86 L C 2.703 179.548 176.870 -0.042 0.000 1.071 86 L CA 1.442 56.256 54.840 -0.043 0.000 0.749 86 L CB -0.990 41.047 42.059 -0.037 0.000 0.890 86 L HN 0.321 nan 8.230 nan 0.000 0.431 87 A N -0.587 122.209 122.820 -0.040 0.000 1.917 87 A HA -0.304 4.006 4.320 -0.017 0.000 0.219 87 A C 2.231 179.787 177.584 -0.046 0.000 1.182 87 A CA 2.003 54.018 52.037 -0.037 0.000 0.633 87 A CB -0.556 18.426 19.000 -0.030 0.000 0.819 87 A HN 0.516 nan 8.150 nan 0.000 0.448 88 Q N -0.703 119.062 119.800 -0.059 0.000 2.079 88 Q HA -0.042 4.288 4.340 -0.017 0.000 0.200 88 Q C 1.985 177.932 176.000 -0.088 0.000 0.974 88 Q CA 1.478 57.231 55.803 -0.082 0.000 0.840 88 Q CB -0.274 28.399 28.738 -0.108 0.000 0.898 88 Q HN 0.700 nan 8.270 nan 0.000 0.430 89 L N -0.316 120.862 121.223 -0.075 0.000 2.291 89 L HA -0.093 4.237 4.340 -0.017 0.000 0.214 89 L C 2.138 178.977 176.870 -0.052 0.000 1.120 89 L CA 0.686 55.486 54.840 -0.067 0.000 0.799 89 L CB -0.191 41.834 42.059 -0.056 0.000 0.925 89 L HN 0.293 nan 8.230 nan 0.000 0.446 90 M N -0.906 118.666 119.600 -0.045 0.000 2.419 90 M HA 0.015 4.485 4.480 -0.017 0.000 0.264 90 M C 0.643 176.922 176.300 -0.036 0.000 1.082 90 M CA 0.729 56.007 55.300 -0.036 0.000 1.119 90 M CB -0.171 32.411 32.600 -0.030 0.000 1.398 90 M HN 0.262 nan 8.290 nan 0.000 0.453 91 T N -2.288 112.240 114.554 -0.043 0.000 2.809 91 T HA 0.312 4.652 4.350 -0.017 0.000 0.284 91 T C -0.290 174.375 174.700 -0.058 0.000 0.992 91 T CA -0.803 61.272 62.100 -0.042 0.000 0.957 91 T CB 0.757 69.604 68.868 -0.036 0.000 0.942 91 T HN 0.147 nan 8.240 nan 0.000 0.439 92 N N 2.996 121.663 118.700 -0.055 0.000 3.167 92 N HA 0.097 4.827 4.740 -0.017 0.000 0.318 92 N C -0.497 174.965 175.510 -0.080 0.000 1.268 92 N CA -0.043 52.963 53.050 -0.073 0.000 1.197 92 N CB 0.091 38.546 38.487 -0.054 0.000 1.464 92 N HN 0.449 nan 8.380 nan 0.000 0.555 93 K N 0.237 120.580 120.400 -0.094 0.000 2.464 93 K HA 0.309 4.619 4.320 -0.017 0.000 0.253 93 K C -0.857 175.685 176.600 -0.097 0.000 0.933 93 K CA -0.788 55.461 56.287 -0.063 0.000 0.801 93 K CB 1.996 34.483 32.500 -0.023 0.000 1.271 93 K HN 0.192 nan 8.250 nan 0.000 0.430 94 H N 1.926 120.976 119.070 -0.034 0.000 2.707 94 H HA 0.255 4.803 4.556 -0.013 0.000 0.359 94 H C -0.245 175.059 175.328 -0.041 0.000 1.113 94 H CA 0.386 56.413 56.048 -0.036 0.000 1.422 94 H CB 0.873 30.617 29.762 -0.031 0.000 1.443 94 H HN 0.331 nan 8.280 nan 0.000 0.591 95 I N 4.403 125.013 120.570 0.066 0.000 2.418 95 I HA 0.098 4.258 4.170 -0.017 0.000 0.287 95 I C -0.161 175.947 176.117 -0.014 0.000 1.008 95 I CA -0.627 60.678 61.300 0.009 0.000 1.104 95 I CB 1.674 39.654 38.000 -0.033 0.000 1.264 95 I HN 0.266 nan 8.210 nan 0.000 0.438 96 I N 5.813 126.358 120.570 -0.042 0.000 2.322 96 I HA 0.157 4.317 4.170 -0.017 0.000 0.292 96 I C 0.613 176.590 176.117 -0.234 0.000 1.060 96 I CA -0.066 61.159 61.300 -0.126 0.000 1.309 96 I CB 0.756 38.691 38.000 -0.107 0.000 1.415 96 I HN 0.692 nan 8.210 nan 0.000 0.492 97 E N 6.191 126.204 120.200 -0.313 0.000 2.299 97 E HA 0.222 4.562 4.350 -0.017 0.000 0.272 97 E C -0.887 175.439 176.600 -0.458 0.000 1.043 97 E CA -0.247 55.892 56.400 -0.436 0.000 0.895 97 E CB 0.846 30.203 29.700 -0.573 0.000 1.011 97 E HN 0.412 nan 8.360 nan 0.000 0.432 98 V N 7.309 127.079 119.914 -0.240 0.000 2.225 98 V HA 0.252 4.362 4.120 -0.017 0.000 0.264 98 V C -0.446 175.824 176.094 0.294 0.000 1.067 98 V CA -0.474 61.804 62.300 -0.037 0.000 0.903 98 V CB -0.570 31.271 31.823 0.031 0.000 1.136 98 V HN 0.598 nan 8.190 nan 0.000 0.456 99 F N 1.617 121.586 119.950 0.031 0.000 2.391 99 F HA 0.485 5.000 4.527 -0.020 0.000 0.359 99 F C 0.168 176.036 175.800 0.114 0.000 1.122 99 F CA -1.021 57.002 58.000 0.038 0.000 1.120 99 F CB 1.972 40.993 39.000 0.034 0.000 1.142 99 F HN 0.132 nan 8.300 nan 0.000 0.483 100 V N 4.174 124.225 119.914 0.229 0.000 2.293 100 V HA 0.162 4.272 4.120 -0.017 0.000 0.275 100 V C -0.100 176.079 176.094 0.142 0.000 1.021 100 V CA -0.790 61.635 62.300 0.208 0.000 0.815 100 V CB 0.311 32.219 31.823 0.142 0.000 1.025 100 V HN 0.614 nan 8.190 nan 0.000 0.448 101 H N 2.144 121.279 119.070 0.109 0.000 2.757 101 H HA 0.164 4.708 4.556 -0.019 0.000 0.370 101 H C 1.293 176.661 175.328 0.066 0.000 1.172 101 H CA 0.030 56.126 56.048 0.079 0.000 1.426 101 H CB 0.973 30.786 29.762 0.085 0.000 1.438 101 H HN 0.526 nan 8.280 nan 0.000 0.612 102 E N 1.103 121.399 120.200 0.160 0.000 2.072 102 E HA -0.155 4.185 4.350 -0.017 0.000 0.191 102 E C 1.125 177.788 176.600 0.105 0.000 0.985 102 E CA 1.523 57.984 56.400 0.102 0.000 0.801 102 E CB -0.066 29.678 29.700 0.074 0.000 0.750 102 E HN 0.734 nan 8.360 nan 0.000 0.452 103 D N 0.330 120.802 120.400 0.121 0.000 2.348 103 D HA -0.117 4.513 4.640 -0.017 0.000 0.216 103 D C 1.220 177.570 176.300 0.083 0.000 0.970 103 D CA 0.445 54.498 54.000 0.087 0.000 0.889 103 D CB -0.472 40.371 40.800 0.072 0.000 0.912 103 D HN 0.208 nan 8.370 nan 0.000 0.524 104 E N -0.185 120.081 120.200 0.110 0.000 2.478 104 E HA 0.142 4.482 4.350 -0.017 0.000 0.198 104 E C 0.286 176.946 176.600 0.100 0.000 1.046 104 E CA 0.411 56.873 56.400 0.103 0.000 0.870 104 E CB 0.164 29.945 29.700 0.135 0.000 0.818 104 E HN 0.414 nan 8.360 nan 0.000 0.527 105 A N 0.056 122.932 122.820 0.094 0.000 2.479 105 A HA 0.386 4.696 4.320 -0.017 0.000 0.296 105 A C 0.298 177.917 177.584 0.059 0.000 1.121 105 A CA -0.731 51.358 52.037 0.086 0.000 0.743 105 A CB 1.324 20.389 19.000 0.109 0.000 1.323 105 A HN -0.189 nan 8.150 nan 0.000 0.415 106 K N 0.269 120.695 120.400 0.044 0.000 2.167 106 K HA 0.066 4.376 4.320 -0.017 0.000 0.203 106 K C -0.053 176.561 176.600 0.024 0.000 1.052 106 K CA 1.738 58.041 56.287 0.027 0.000 0.956 106 K CB -0.175 32.333 32.500 0.012 0.000 0.735 106 K HN 0.912 nan 8.250 nan 0.000 0.451 107 D N -2.150 118.267 120.400 0.028 0.000 2.895 107 D HA 0.119 4.749 4.640 -0.017 0.000 0.320 107 D C 0.207 176.527 176.300 0.033 0.000 1.249 107 D CA -0.614 53.400 54.000 0.023 0.000 0.997 107 D CB -0.140 40.668 40.800 0.012 0.000 1.430 107 D HN -0.328 nan 8.370 nan 0.000 0.558 108 D N -0.996 119.419 120.400 0.025 0.000 2.123 108 D HA -0.101 4.529 4.640 -0.017 0.000 0.200 108 D C 1.760 178.087 176.300 0.045 0.000 0.976 108 D CA 1.570 55.587 54.000 0.028 0.000 0.831 108 D CB 0.126 40.934 40.800 0.014 0.000 0.974 108 D HN 0.451 nan 8.370 nan 0.000 0.469 109 K N 1.014 121.438 120.400 0.039 0.000 2.063 109 K HA -0.230 4.080 4.320 -0.017 0.000 0.208 109 K C 1.887 178.542 176.600 0.091 0.000 1.048 109 K CA 1.402 57.720 56.287 0.052 0.000 0.928 109 K CB -0.082 32.432 32.500 0.023 0.000 0.713 109 K HN 0.128 nan 8.250 nan 0.000 0.442 110 E N 0.870 121.116 120.200 0.076 0.000 2.072 110 E HA -0.138 4.202 4.350 -0.017 0.000 0.191 110 E C 2.196 178.919 176.600 0.205 0.000 0.985 110 E CA 0.788 57.260 56.400 0.120 0.000 0.801 110 E CB -0.076 29.662 29.700 0.063 0.000 0.750 110 E HN 0.405 nan 8.360 nan 0.000 0.452 111 L N 1.095 122.400 121.223 0.136 0.000 2.042 111 L HA -0.231 4.099 4.340 -0.017 0.000 0.210 111 L C 2.288 179.232 176.870 0.123 0.000 1.076 111 L CA 1.878 56.792 54.840 0.123 0.000 0.749 111 L CB -0.353 41.752 42.059 0.077 0.000 0.893 111 L HN 0.257 nan 8.230 nan 0.000 0.432 112 D N -0.849 119.622 120.400 0.119 0.000 2.117 112 D HA -0.281 4.349 4.640 -0.017 0.000 0.197 112 D C 1.931 178.313 176.300 0.137 0.000 0.987 112 D CA 1.570 55.631 54.000 0.102 0.000 0.829 112 D CB -0.232 40.619 40.800 0.085 0.000 0.961 112 D HN 0.602 nan 8.370 nan 0.000 0.460 113 W N 1.548 122.857 121.300 0.016 0.000 2.381 113 W HA -0.101 4.550 4.660 -0.016 0.000 0.301 113 W C 2.209 178.742 176.519 0.024 0.000 1.205 113 W CA 0.699 58.054 57.345 0.017 0.000 1.285 113 W CB -0.493 28.976 29.460 0.014 0.000 1.133 113 W HN -0.082 nan 8.180 nan 0.000 0.521 114 L N 0.901 122.292 121.223 0.281 0.000 2.046 114 L HA -0.183 4.147 4.340 -0.017 0.000 0.208 114 L C 2.335 179.164 176.870 -0.068 0.000 1.077 114 L CA 2.297 57.188 54.840 0.085 0.000 0.747 114 L CB -1.394 40.803 42.059 0.231 0.000 0.896 114 L HN 0.189 nan 8.230 nan 0.000 0.432 115 A N -0.273 122.546 122.820 -0.002 0.000 1.902 115 A HA -0.254 4.056 4.320 -0.017 0.000 0.217 115 A C 2.307 179.853 177.584 -0.063 0.000 1.181 115 A CA 1.750 53.785 52.037 -0.003 0.000 0.623 115 A CB -0.419 18.597 19.000 0.026 0.000 0.818 115 A HN 0.367 nan 8.150 nan 0.000 0.443 116 K N -0.980 119.351 120.400 -0.115 0.000 2.020 116 K HA -0.222 4.088 4.320 -0.017 0.000 0.212 116 K C 2.402 178.850 176.600 -0.254 0.000 1.050 116 K CA 1.879 58.066 56.287 -0.166 0.000 0.929 116 K CB -0.161 32.228 32.500 -0.186 0.000 0.714 116 K HN 0.295 nan 8.250 nan 0.000 0.443 117 R N 0.923 121.147 120.500 -0.459 0.000 2.083 117 R HA -0.064 4.267 4.340 -0.017 0.000 0.237 117 R C 2.154 178.299 176.300 -0.258 0.000 1.137 117 R CA 1.606 57.413 56.100 -0.488 0.000 0.951 117 R CB -0.242 29.537 30.300 -0.869 0.000 0.851 117 R HN 0.088 nan 8.270 nan 0.000 0.434 118 R N -0.671 119.722 120.500 -0.178 0.000 2.081 118 R HA -0.077 4.253 4.340 -0.017 0.000 0.235 118 R C 2.036 178.342 176.300 0.010 0.000 1.131 118 R CA 1.466 57.524 56.100 -0.070 0.000 0.960 118 R CB -0.332 29.991 30.300 0.038 0.000 0.856 118 R HN 0.332 nan 8.270 nan 0.000 0.436 119 A N 0.524 123.353 122.820 0.015 0.000 1.933 119 A HA -0.198 4.112 4.320 -0.017 0.000 0.218 119 A C 1.940 179.536 177.584 0.021 0.000 1.175 119 A CA 1.445 53.513 52.037 0.052 0.000 0.628 119 A CB -0.368 18.644 19.000 0.021 0.000 0.814 119 A HN 0.410 nan 8.150 nan 0.000 0.444 120 E N -0.372 119.802 120.200 -0.043 0.000 2.072 120 E HA -0.187 4.153 4.350 -0.017 0.000 0.191 120 E C 1.969 178.536 176.600 -0.055 0.000 0.985 120 E CA 1.285 57.650 56.400 -0.059 0.000 0.801 120 E CB -0.072 29.568 29.700 -0.099 0.000 0.750 120 E HN 0.743 nan 8.360 nan 0.000 0.452 121 E N -0.678 119.471 120.200 -0.085 0.000 2.106 121 E HA -0.164 4.176 4.350 -0.017 0.000 0.192 121 E C 2.076 178.622 176.600 -0.089 0.000 0.984 121 E CA 0.698 57.035 56.400 -0.104 0.000 0.806 121 E CB 0.005 29.601 29.700 -0.174 0.000 0.750 121 E HN 0.359 nan 8.360 nan 0.000 0.458 122 H N -0.190 118.884 119.070 0.007 0.000 2.428 122 H HA 0.067 4.614 4.556 -0.014 0.000 0.296 122 H C 2.038 177.369 175.328 0.006 0.000 1.062 122 H CA 1.161 57.219 56.048 0.016 0.000 1.350 122 H CB -0.017 29.754 29.762 0.014 0.000 1.403 122 H HN 0.174 nan 8.280 nan 0.000 0.533 123 A N 0.900 123.777 122.820 0.096 0.000 1.933 123 A HA -0.171 4.139 4.320 -0.017 0.000 0.218 123 A C 2.354 179.934 177.584 -0.006 0.000 1.175 123 A CA 1.520 53.581 52.037 0.041 0.000 0.628 123 A CB -0.361 18.645 19.000 0.010 0.000 0.814 123 A HN 0.420 nan 8.150 nan 0.000 0.444 124 E N -0.051 120.116 120.200 -0.055 0.000 2.058 124 E HA -0.227 4.113 4.350 -0.017 0.000 0.194 124 E C 1.879 178.343 176.600 -0.226 0.000 0.997 124 E CA 1.551 57.833 56.400 -0.195 0.000 0.801 124 E CB -0.223 29.419 29.700 -0.096 0.000 0.746 124 E HN 0.792 nan 8.360 nan 0.000 0.450 125 N N -0.499 118.229 118.700 0.045 0.000 2.166 125 N HA -0.159 4.571 4.740 -0.017 0.000 0.186 125 N C 1.864 177.436 175.510 0.103 0.000 1.019 125 N CA 0.995 54.156 53.050 0.185 0.000 0.856 125 N CB 0.106 38.716 38.487 0.204 0.000 0.993 125 N HN -0.028 nan 8.380 nan 0.000 0.426 126 V N 0.701 120.653 119.914 0.063 0.000 2.287 126 V HA -0.276 3.834 4.120 -0.017 0.000 0.248 126 V C 1.899 178.018 176.094 0.041 0.000 1.053 126 V CA 1.634 63.956 62.300 0.036 0.000 1.027 126 V CB -0.715 31.137 31.823 0.047 0.000 0.646 126 V HN 0.374 nan 8.190 nan 0.000 0.447 127 Y N 0.241 120.497 120.300 -0.074 0.000 2.081 127 Y HA -0.325 4.215 4.550 -0.017 0.000 0.280 127 Y C 2.414 178.347 175.900 0.055 0.000 1.163 127 Y CA 1.919 60.005 58.100 -0.024 0.000 1.135 127 Y CB -0.618 37.722 38.460 -0.201 0.000 0.970 127 Y HN 0.320 nan 8.280 nan 0.000 0.498 128 Y N -0.050 120.279 120.300 0.048 0.000 2.128 128 Y HA -0.252 4.287 4.550 -0.018 0.000 0.284 128 Y C 2.551 178.397 175.900 -0.091 0.000 1.154 128 Y CA 1.512 59.600 58.100 -0.020 0.000 1.149 128 Y CB -1.246 37.330 38.460 0.194 0.000 0.976 128 Y HN 0.150 nan 8.280 nan 0.000 0.505 129 L N -1.288 119.971 121.223 0.060 0.000 2.127 129 L HA -0.240 4.090 4.340 -0.017 0.000 0.211 129 L C 2.123 178.900 176.870 -0.155 0.000 1.089 129 L CA 0.711 55.513 54.840 -0.064 0.000 0.757 129 L CB -0.465 41.513 42.059 -0.134 0.000 0.899 129 L HN 0.221 nan 8.230 nan 0.000 0.434 130 L N -1.923 119.152 121.223 -0.246 0.000 2.095 130 L HA -0.062 4.268 4.340 -0.017 0.000 0.204 130 L C 1.822 178.266 176.870 -0.709 0.000 1.080 130 L CA 1.948 56.476 54.840 -0.520 0.000 0.759 130 L CB -0.461 41.201 42.059 -0.661 0.000 0.914 130 L HN 0.095 nan 8.230 nan 0.000 0.439 131 F N -2.415 117.360 119.950 -0.292 0.000 2.711 131 F HA 0.257 4.775 4.527 -0.015 0.000 0.296 131 F C 1.100 176.786 175.800 -0.190 0.000 1.096 131 F CA -0.111 57.712 58.000 -0.295 0.000 1.280 131 F CB 0.629 39.320 39.000 -0.515 0.000 1.060 131 F HN -0.308 nan 8.300 nan 0.000 0.608 132 K N 0.813 121.218 120.400 0.007 0.000 2.920 132 K HA 0.301 4.611 4.320 -0.017 0.000 0.175 132 K C -2.439 174.227 176.600 0.109 0.000 1.099 132 K CA -1.520 54.821 56.287 0.090 0.000 0.939 132 K CB 0.902 33.492 32.500 0.151 0.000 1.148 132 K HN -0.092 nan 8.250 nan 0.000 0.613 133 P HA -0.103 nan 4.420 nan 0.000 0.218 133 P C 0.373 177.686 177.300 0.023 0.000 1.148 133 P CA 1.121 64.238 63.100 0.028 0.000 0.822 133 P CB 0.458 32.154 31.700 -0.006 0.000 0.784 134 E N -2.395 117.824 120.200 0.032 0.000 2.482 134 E HA -0.133 4.207 4.350 -0.017 0.000 0.196 134 E C 1.463 178.071 176.600 0.014 0.000 1.047 134 E CA 0.281 56.689 56.400 0.014 0.000 0.869 134 E CB -0.630 29.083 29.700 0.021 0.000 0.836 134 E HN 0.380 nan 8.360 nan 0.000 0.520 135 Y N 0.332 120.589 120.300 -0.072 0.000 2.475 135 Y HA 0.055 4.595 4.550 -0.017 0.000 0.289 135 Y C 1.397 177.176 175.900 -0.200 0.000 1.121 135 Y CA 0.764 58.776 58.100 -0.146 0.000 1.257 135 Y CB 0.162 38.500 38.460 -0.203 0.000 1.026 135 Y HN -0.020 nan 8.280 nan 0.000 0.555 136 L N -0.705 120.353 121.223 -0.274 0.000 2.156 136 L HA -0.149 4.181 4.340 -0.017 0.000 0.208 136 L C 2.182 178.879 176.870 -0.288 0.000 1.095 136 L CA 1.530 56.169 54.840 -0.335 0.000 0.770 136 L CB -0.685 41.310 42.059 -0.106 0.000 0.914 136 L HN 0.172 nan 8.230 nan 0.000 0.439 137 T N -0.844 113.596 114.554 -0.190 0.000 2.788 137 T HA -0.218 4.122 4.350 -0.017 0.000 0.268 137 T C 2.003 176.604 174.700 -0.165 0.000 1.044 137 T CA 1.099 63.117 62.100 -0.136 0.000 1.139 137 T CB -0.188 68.634 68.868 -0.076 0.000 0.867 137 T HN 0.251 nan 8.240 nan 0.000 0.454 138 R N 0.347 120.714 120.500 -0.222 0.000 2.127 138 R HA -0.008 4.322 4.340 -0.017 0.000 0.238 138 R C 1.230 177.396 176.300 -0.222 0.000 1.134 138 R CA 1.109 57.091 56.100 -0.196 0.000 0.975 138 R CB -0.071 30.119 30.300 -0.183 0.000 0.865 138 R HN 0.240 nan 8.270 nan 0.000 0.447 139 M N 0.260 119.659 119.600 -0.335 0.000 2.475 139 M HA 0.252 4.722 4.480 -0.017 0.000 0.261 139 M C -0.140 176.058 176.300 -0.171 0.000 1.177 139 M CA -0.397 54.749 55.300 -0.256 0.000 0.979 139 M CB 0.360 32.698 32.600 -0.438 0.000 1.482 139 M HN 0.016 nan 8.290 nan 0.000 0.484 140 A N 0.712 123.445 122.820 -0.145 0.000 2.488 140 A HA 0.519 4.829 4.320 -0.017 0.000 0.249 140 A C 1.072 178.617 177.584 -0.065 0.000 1.083 140 A CA 0.648 52.628 52.037 -0.094 0.000 0.768 140 A CB -0.506 18.447 19.000 -0.079 0.000 1.017 140 A HN 0.777 nan 8.150 nan 0.000 0.496 141 G N 1.383 110.154 108.800 -0.048 0.000 2.825 141 G HA2 0.128 4.078 3.960 -0.017 0.000 0.686 141 G HA3 0.128 4.078 3.960 -0.017 0.000 0.686 141 G C -0.095 174.785 174.900 -0.034 0.000 1.362 141 G CA 0.470 45.551 45.100 -0.032 0.000 0.975 141 G HN 1.680 nan 8.290 nan 0.000 0.594 142 K N 0.000 120.387 120.400 -0.022 0.000 2.780 142 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 142 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 142 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 142 K HN 0.000 nan 8.250 nan 0.000 0.543