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 2b99_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKKVGIVDTT FARVDMASIA IKKLKELSPN IKIIRKTVPG IKDLPVACKK DATA SEQUENCE LLEEEGCDIV MALGMPGKAE KDKVCAHEAS LGLMLAQLMT NKHIIEVFVH DATA SEQUENCE EDEAKDDKEL DWLAKRRAEE HAENVYYLLF KPEYLTRMAG KGLRQG 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 0.000 174.747 174.700 0.078 0.000 1.109 2 T CA 0.000 62.160 62.100 0.099 0.000 1.349 2 T CB 0.000 68.942 68.868 0.123 0.000 0.612 3 K N 1.863 122.328 120.400 0.108 0.000 2.098 3 K HA 0.674 4.978 4.320 -0.026 0.000 0.257 3 K C -0.540 176.095 176.600 0.058 0.000 0.999 3 K CA -0.407 55.898 56.287 0.031 0.000 0.924 3 K CB 1.741 34.194 32.500 -0.079 0.000 1.028 3 K HN 0.457 nan 8.250 nan 0.000 0.466 4 K N 0.708 121.122 120.400 0.023 0.000 2.324 4 K HA 0.419 4.724 4.320 -0.026 0.000 0.253 4 K C -1.411 175.203 176.600 0.024 0.000 0.932 4 K CA -0.678 55.627 56.287 0.030 0.000 0.799 4 K CB 1.574 34.085 32.500 0.018 0.000 1.154 4 K HN 0.208 nan 8.250 nan 0.000 0.425 5 V N 2.445 122.380 119.914 0.035 0.000 2.531 5 V HA 0.498 4.603 4.120 -0.026 0.000 0.301 5 V C 0.091 176.200 176.094 0.026 0.000 1.034 5 V CA -0.816 61.503 62.300 0.031 0.000 0.865 5 V CB 1.734 33.587 31.823 0.048 0.000 0.995 5 V HN 0.930 nan 8.190 nan 0.000 0.424 6 G N 4.609 113.421 108.800 0.020 0.000 2.348 6 G HA2 0.725 4.669 3.960 -0.026 0.000 0.312 6 G HA3 0.725 4.669 3.960 -0.026 0.000 0.312 6 G C -0.851 174.061 174.900 0.020 0.000 1.126 6 G CA -0.427 44.684 45.100 0.018 0.000 0.865 6 G HN 0.613 nan 8.290 nan 0.000 0.474 7 I N 2.208 122.791 120.570 0.021 0.000 2.410 7 I HA 0.252 4.406 4.170 -0.026 0.000 0.286 7 I C -0.646 175.486 176.117 0.025 0.000 1.009 7 I CA -0.811 60.503 61.300 0.024 0.000 1.111 7 I CB 2.208 40.222 38.000 0.024 0.000 1.262 7 I HN 0.053 nan 8.210 nan 0.000 0.443 8 V N 5.579 125.511 119.914 0.031 0.000 2.409 8 V HA 0.430 4.535 4.120 -0.026 0.000 0.291 8 V C -0.523 175.598 176.094 0.046 0.000 1.020 8 V CA -0.518 61.803 62.300 0.034 0.000 0.848 8 V CB 1.547 33.390 31.823 0.033 0.000 0.990 8 V HN 0.784 nan 8.190 nan 0.000 0.430 9 D N 2.767 123.191 120.400 0.040 0.000 2.727 9 D HA 0.761 5.386 4.640 -0.026 0.000 0.264 9 D C -0.092 176.230 176.300 0.038 0.000 1.101 9 D CA -0.482 53.544 54.000 0.044 0.000 1.122 9 D CB 1.764 42.588 40.800 0.039 0.000 1.390 9 D HN 0.579 nan 8.370 nan 0.000 0.606 10 T N -5.079 109.499 114.554 0.041 0.000 2.887 10 T HA 0.533 4.868 4.350 -0.026 0.000 0.292 10 T C 0.767 175.503 174.700 0.060 0.000 1.087 10 T CA -0.130 62.000 62.100 0.050 0.000 1.009 10 T CB 1.256 70.157 68.868 0.055 0.000 1.203 10 T HN 0.537 nan 8.240 nan 0.000 0.518 11 T N -1.463 113.134 114.554 0.072 0.000 3.057 11 T HA 0.148 4.482 4.350 -0.026 0.000 0.254 11 T C 1.413 176.151 174.700 0.063 0.000 1.094 11 T CA -0.041 62.090 62.100 0.051 0.000 1.088 11 T CB -0.579 68.312 68.868 0.037 0.000 0.934 11 T HN 0.506 nan 8.240 nan 0.000 0.497 12 F N 2.946 122.875 119.950 -0.036 0.000 2.206 12 F HA 0.450 4.966 4.527 -0.019 0.000 0.298 12 F C 1.545 177.316 175.800 -0.049 0.000 1.090 12 F CA 0.006 57.980 58.000 -0.045 0.000 1.323 12 F CB -0.542 38.421 39.000 -0.062 0.000 1.028 12 F HN 0.232 nan 8.300 nan 0.000 0.492 13 A N 0.944 123.887 122.820 0.205 0.000 2.565 13 A HA 0.017 4.322 4.320 -0.026 0.000 0.237 13 A C 1.083 178.674 177.584 0.011 0.000 1.053 13 A CA -0.068 52.034 52.037 0.108 0.000 0.755 13 A CB 0.053 19.092 19.000 0.064 0.000 0.980 13 A HN 0.561 nan 8.150 nan 0.000 0.506 14 R N 0.920 121.420 120.500 -0.001 0.000 2.317 14 R HA 0.233 4.558 4.340 -0.026 0.000 0.208 14 R C -0.755 175.545 176.300 -0.001 0.000 0.914 14 R CA 0.179 56.263 56.100 -0.027 0.000 1.060 14 R CB 0.141 30.420 30.300 -0.035 0.000 1.015 14 R HN 0.462 nan 8.270 nan 0.000 0.498 15 V N 0.676 120.598 119.914 0.014 0.000 2.760 15 V HA 0.081 4.186 4.120 -0.026 0.000 0.309 15 V C -0.994 175.111 176.094 0.019 0.000 1.077 15 V CA -1.230 61.082 62.300 0.019 0.000 0.910 15 V CB 2.444 34.285 31.823 0.030 0.000 1.008 15 V HN -0.051 nan 8.190 nan 0.000 0.424 16 D N 3.947 124.356 120.400 0.014 0.000 2.374 16 D HA 0.316 4.941 4.640 -0.026 0.000 0.240 16 D C 0.662 176.969 176.300 0.012 0.000 1.229 16 D CA 0.110 54.118 54.000 0.013 0.000 0.895 16 D CB 1.117 41.922 40.800 0.009 0.000 1.046 16 D HN 0.496 nan 8.370 nan 0.000 0.498 17 M N 2.451 122.062 119.600 0.019 0.000 2.501 17 M HA 0.127 4.592 4.480 -0.026 0.000 0.261 17 M C 1.965 178.275 176.300 0.016 0.000 1.129 17 M CA 0.094 55.405 55.300 0.017 0.000 1.126 17 M CB 0.329 32.950 32.600 0.035 0.000 1.359 17 M HN 0.442 nan 8.290 nan 0.000 0.471 18 A N 0.352 123.184 122.820 0.019 0.000 1.877 18 A HA -0.132 4.173 4.320 -0.026 0.000 0.216 18 A C 2.271 179.859 177.584 0.008 0.000 1.186 18 A CA 2.126 54.173 52.037 0.017 0.000 0.620 18 A CB -0.766 18.246 19.000 0.019 0.000 0.822 18 A HN 0.402 nan 8.150 nan 0.000 0.443 19 S N 0.237 115.939 115.700 0.003 0.000 2.359 19 S HA -0.166 4.289 4.470 -0.026 0.000 0.224 19 S C 1.803 176.397 174.600 -0.010 0.000 1.035 19 S CA 1.626 59.825 58.200 -0.002 0.000 1.018 19 S CB -0.455 62.743 63.200 -0.002 0.000 0.876 19 S HN 0.514 nan 8.310 nan 0.000 0.448 20 I N 2.007 122.569 120.570 -0.015 0.000 2.286 20 I HA -0.139 4.016 4.170 -0.026 0.000 0.248 20 I C 2.662 178.762 176.117 -0.027 0.000 1.115 20 I CA 1.248 62.531 61.300 -0.027 0.000 1.392 20 I CB -1.956 36.020 38.000 -0.041 0.000 1.065 20 I HN 0.230 nan 8.210 nan 0.000 0.418 21 A N 1.586 124.398 122.820 -0.013 0.000 1.855 21 A HA -0.127 4.177 4.320 -0.026 0.000 0.215 21 A C 2.407 179.985 177.584 -0.009 0.000 1.191 21 A CA 1.255 53.289 52.037 -0.005 0.000 0.613 21 A CB -0.802 18.207 19.000 0.015 0.000 0.829 21 A HN 0.329 nan 8.150 nan 0.000 0.442 22 I N -0.314 120.254 120.570 -0.004 0.000 2.151 22 I HA -0.316 3.839 4.170 -0.026 0.000 0.243 22 I C 2.602 178.709 176.117 -0.018 0.000 1.080 22 I CA 2.073 63.370 61.300 -0.004 0.000 1.339 22 I CB -0.324 37.676 38.000 -0.000 0.000 1.039 22 I HN 0.421 nan 8.210 nan 0.000 0.409 23 K N 1.235 121.620 120.400 -0.024 0.000 2.097 23 K HA -0.263 4.042 4.320 -0.026 0.000 0.206 23 K C 2.189 178.756 176.600 -0.054 0.000 1.049 23 K CA 1.609 57.875 56.287 -0.035 0.000 0.933 23 K CB 0.025 32.506 32.500 -0.033 0.000 0.717 23 K HN -0.044 nan 8.250 nan 0.000 0.442 24 K N 0.968 121.333 120.400 -0.059 0.000 2.057 24 K HA -0.033 4.271 4.320 -0.026 0.000 0.206 24 K C 1.921 178.453 176.600 -0.112 0.000 1.050 24 K CA 1.150 57.383 56.287 -0.089 0.000 0.935 24 K CB -0.164 32.286 32.500 -0.083 0.000 0.715 24 K HN 0.164 nan 8.250 nan 0.000 0.439 25 L N 0.395 121.577 121.223 -0.068 0.000 2.027 25 L HA -0.154 4.171 4.340 -0.026 0.000 0.206 25 L C 2.185 179.015 176.870 -0.066 0.000 1.074 25 L CA 1.445 56.255 54.840 -0.050 0.000 0.745 25 L CB -0.350 41.717 42.059 0.015 0.000 0.898 25 L HN 0.130 nan 8.230 nan 0.000 0.433 26 K N -0.247 120.122 120.400 -0.051 0.000 2.209 26 K HA -0.224 4.081 4.320 -0.026 0.000 0.204 26 K C 1.954 178.501 176.600 -0.089 0.000 1.048 26 K CA 1.148 57.403 56.287 -0.053 0.000 0.940 26 K CB -0.076 32.403 32.500 -0.035 0.000 0.729 26 K HN 0.356 nan 8.250 nan 0.000 0.451 27 E N 1.274 121.406 120.200 -0.113 0.000 2.028 27 E HA -0.147 4.188 4.350 -0.026 0.000 0.191 27 E C 1.893 178.369 176.600 -0.206 0.000 0.988 27 E CA 0.818 57.135 56.400 -0.138 0.000 0.799 27 E CB 0.094 29.713 29.700 -0.135 0.000 0.755 27 E HN 0.226 nan 8.360 nan 0.000 0.447 28 L N -0.297 120.742 121.223 -0.306 0.000 2.240 28 L HA 0.042 4.366 4.340 -0.026 0.000 0.211 28 L C 1.468 178.095 176.870 -0.405 0.000 1.106 28 L CA 0.467 54.990 54.840 -0.528 0.000 0.793 28 L CB 0.184 41.633 42.059 -1.017 0.000 0.927 28 L HN -0.025 nan 8.230 nan 0.000 0.446 29 S N -0.866 114.689 115.700 -0.241 0.000 2.440 29 S HA 0.334 4.789 4.470 -0.026 0.000 0.142 29 S C -2.107 172.438 174.600 -0.092 0.000 1.578 29 S CA -0.988 57.103 58.200 -0.181 0.000 1.260 29 S CB 0.603 63.699 63.200 -0.174 0.000 1.407 29 S HN -0.159 nan 8.310 nan 0.000 0.392 30 P HA -0.094 nan 4.420 nan 0.000 0.224 30 P C 0.545 177.830 177.300 -0.026 0.000 1.142 30 P CA 1.169 64.238 63.100 -0.053 0.000 0.778 30 P CB -0.263 31.403 31.700 -0.056 0.000 0.764 31 N N -1.371 117.316 118.700 -0.021 0.000 2.236 31 N HA 0.056 4.780 4.740 -0.026 0.000 0.196 31 N C 0.379 175.920 175.510 0.052 0.000 1.114 31 N CA -0.311 52.746 53.050 0.011 0.000 0.859 31 N CB -0.843 37.649 38.487 0.009 0.000 0.982 31 N HN 0.053 nan 8.380 nan 0.000 0.493 32 I N -1.083 119.529 120.570 0.070 0.000 2.892 32 I HA 0.144 4.299 4.170 -0.026 0.000 0.287 32 I C 0.037 176.201 176.117 0.077 0.000 1.205 32 I CA -0.824 60.553 61.300 0.128 0.000 1.409 32 I CB 0.408 38.504 38.000 0.161 0.000 1.367 32 I HN -0.057 nan 8.210 nan 0.000 0.597 33 K N 5.315 125.760 120.400 0.075 0.000 2.185 33 K HA 0.690 4.995 4.320 -0.026 0.000 0.269 33 K C -0.830 175.795 176.600 0.042 0.000 0.987 33 K CA -0.438 55.877 56.287 0.048 0.000 0.865 33 K CB 1.517 34.041 32.500 0.041 0.000 1.090 33 K HN 0.537 nan 8.250 nan 0.000 0.450 34 I N 3.554 124.142 120.570 0.031 0.000 2.693 34 I HA 0.495 4.650 4.170 -0.026 0.000 0.303 34 I C -0.468 175.661 176.117 0.020 0.000 1.025 34 I CA -1.012 60.304 61.300 0.027 0.000 1.086 34 I CB 1.646 39.660 38.000 0.023 0.000 1.268 34 I HN 0.439 nan 8.210 nan 0.000 0.440 35 I N 4.603 125.184 120.570 0.019 0.000 2.627 35 I HA 0.338 4.492 4.170 -0.026 0.000 0.288 35 I C -0.730 175.396 176.117 0.015 0.000 1.202 35 I CA -0.553 60.756 61.300 0.015 0.000 1.050 35 I CB 2.070 40.078 38.000 0.014 0.000 1.264 35 I HN 0.527 nan 8.210 nan 0.000 0.429 36 R N 4.307 124.815 120.500 0.014 0.000 2.643 36 R HA 0.730 5.055 4.340 -0.026 0.000 0.272 36 R C -0.737 175.571 176.300 0.014 0.000 0.995 36 R CA -0.988 55.121 56.100 0.015 0.000 1.032 36 R CB 2.387 32.696 30.300 0.014 0.000 1.126 36 R HN 0.423 nan 8.270 nan 0.000 0.505 37 K N 0.654 121.064 120.400 0.016 0.000 2.571 37 K HA 0.242 4.547 4.320 -0.026 0.000 0.252 37 K C -1.694 174.917 176.600 0.019 0.000 0.956 37 K CA -0.318 55.978 56.287 0.015 0.000 0.822 37 K CB 2.154 34.662 32.500 0.014 0.000 1.286 37 K HN 0.527 nan 8.250 nan 0.000 0.439 38 T N 2.905 117.469 114.554 0.018 0.000 2.797 38 T HA 0.515 4.849 4.350 -0.026 0.000 0.279 38 T C -0.484 174.229 174.700 0.021 0.000 0.991 38 T CA -0.702 61.410 62.100 0.021 0.000 0.979 38 T CB 1.190 70.070 68.868 0.020 0.000 0.943 38 T HN 0.414 nan 8.240 nan 0.000 0.444 39 V N 1.804 121.732 119.914 0.024 0.000 3.158 39 V HA 0.614 4.719 4.120 -0.026 0.000 0.315 39 V C -2.296 173.816 176.094 0.030 0.000 1.148 39 V CA -2.617 59.695 62.300 0.021 0.000 1.042 39 V CB 1.412 33.244 31.823 0.016 0.000 1.101 39 V HN 0.401 nan 8.190 nan 0.000 0.448 40 P HA 0.133 nan 4.420 nan 0.000 0.213 40 P C 0.606 177.953 177.300 0.077 0.000 1.170 40 P CA 2.217 65.350 63.100 0.054 0.000 0.898 40 P CB -0.046 31.681 31.700 0.044 0.000 0.787 41 G N -3.094 105.716 108.800 0.017 0.000 2.706 41 G HA2 0.295 4.240 3.960 -0.026 0.000 0.307 41 G HA3 0.295 4.240 3.960 -0.026 0.000 0.307 41 G C 0.198 175.028 174.900 -0.116 0.000 1.307 41 G CA -0.450 44.618 45.100 -0.053 0.000 0.790 41 G HN -0.123 nan 8.290 nan 0.000 0.503 42 I N 0.405 120.830 120.570 -0.242 0.000 2.121 42 I HA -0.187 3.968 4.170 -0.026 0.000 0.243 42 I C 2.543 178.598 176.117 -0.104 0.000 1.047 42 I CA 1.654 62.810 61.300 -0.239 0.000 1.308 42 I CB -0.368 37.387 38.000 -0.408 0.000 1.015 42 I HN 0.501 nan 8.210 nan 0.000 0.410 43 K N 0.239 120.573 120.400 -0.110 0.000 2.555 43 K HA -0.092 4.212 4.320 -0.026 0.000 0.193 43 K C 0.809 177.391 176.600 -0.030 0.000 1.032 43 K CA 0.678 56.931 56.287 -0.056 0.000 1.004 43 K CB -0.074 32.387 32.500 -0.065 0.000 0.804 43 K HN 0.460 nan 8.250 nan 0.000 0.496 44 D N 0.501 120.884 120.400 -0.028 0.000 2.360 44 D HA 0.046 4.670 4.640 -0.026 0.000 0.210 44 D C 1.750 178.053 176.300 0.004 0.000 1.047 44 D CA 0.163 54.157 54.000 -0.010 0.000 0.854 44 D CB 0.266 41.062 40.800 -0.008 0.000 0.936 44 D HN 0.115 nan 8.370 nan 0.000 0.514 45 L N 0.955 122.187 121.223 0.016 0.000 2.027 45 L HA -0.062 4.263 4.340 -0.026 0.000 0.206 45 L C -0.423 176.464 176.870 0.028 0.000 1.074 45 L CA 1.239 56.102 54.840 0.037 0.000 0.745 45 L CB -1.563 40.547 42.059 0.085 0.000 0.898 45 L HN -0.032 nan 8.230 nan 0.000 0.433 46 P HA -0.197 nan 4.420 nan 0.000 0.214 46 P C 1.845 179.144 177.300 -0.001 0.000 1.169 46 P CA 1.573 64.677 63.100 0.006 0.000 0.908 46 P CB -0.023 31.676 31.700 -0.001 0.000 0.791 47 V N -0.681 119.232 119.914 -0.002 0.000 2.626 47 V HA -0.181 3.924 4.120 -0.026 0.000 0.252 47 V C 2.389 178.483 176.094 -0.001 0.000 1.067 47 V CA 1.917 64.214 62.300 -0.004 0.000 1.081 47 V CB -1.887 29.933 31.823 -0.005 0.000 0.686 47 V HN 0.103 nan 8.190 nan 0.000 0.468 48 A N -0.638 122.185 122.820 0.004 0.000 1.898 48 A HA -0.205 4.100 4.320 -0.026 0.000 0.216 48 A C 2.358 179.946 177.584 0.006 0.000 1.181 48 A CA 2.016 54.057 52.037 0.007 0.000 0.620 48 A CB -1.048 17.959 19.000 0.012 0.000 0.819 48 A HN 0.572 nan 8.150 nan 0.000 0.442 49 C N -0.745 118.559 119.300 0.007 0.000 2.429 49 C HA -0.050 4.394 4.460 -0.026 0.000 0.277 49 C C 2.687 177.675 174.990 -0.003 0.000 1.262 49 C CA 1.362 60.382 59.018 0.004 0.000 1.733 49 C CB -0.966 26.775 27.740 0.002 0.000 2.010 49 C HN 0.721 nan 8.230 nan 0.000 0.483 50 K N 1.033 121.429 120.400 -0.007 0.000 2.057 50 K HA -0.156 4.149 4.320 -0.026 0.000 0.207 50 K C 2.019 178.614 176.600 -0.008 0.000 1.049 50 K CA 1.377 57.658 56.287 -0.011 0.000 0.931 50 K CB -0.087 32.404 32.500 -0.013 0.000 0.714 50 K HN 0.445 nan 8.250 nan 0.000 0.440 51 K N 0.202 120.600 120.400 -0.004 0.000 2.097 51 K HA -0.138 4.166 4.320 -0.026 0.000 0.206 51 K C 2.006 178.605 176.600 -0.002 0.000 1.049 51 K CA 0.976 57.262 56.287 -0.003 0.000 0.933 51 K CB -0.068 32.431 32.500 -0.001 0.000 0.717 51 K HN 0.034 nan 8.250 nan 0.000 0.442 52 L N 0.925 122.148 121.223 0.000 0.000 2.056 52 L HA -0.127 4.198 4.340 -0.026 0.000 0.207 52 L C 2.020 178.890 176.870 -0.000 0.000 1.078 52 L CA 1.528 56.369 54.840 0.002 0.000 0.749 52 L CB -0.503 41.559 42.059 0.005 0.000 0.901 52 L HN 0.138 nan 8.230 nan 0.000 0.433 53 L N -1.267 119.954 121.223 -0.003 0.000 2.046 53 L HA -0.200 4.125 4.340 -0.026 0.000 0.208 53 L C 2.247 179.112 176.870 -0.008 0.000 1.077 53 L CA 1.334 56.170 54.840 -0.006 0.000 0.747 53 L CB -0.390 41.663 42.059 -0.011 0.000 0.896 53 L HN 0.329 nan 8.230 nan 0.000 0.432 54 E N -0.679 119.516 120.200 -0.008 0.000 2.307 54 E HA -0.066 4.268 4.350 -0.026 0.000 0.195 54 E C 1.588 178.185 176.600 -0.006 0.000 0.975 54 E CA 0.407 56.802 56.400 -0.009 0.000 0.878 54 E CB 0.339 30.033 29.700 -0.010 0.000 0.845 54 E HN 0.505 nan 8.360 nan 0.000 0.488 55 E N 0.104 120.301 120.200 -0.004 0.000 2.447 55 E HA 0.022 4.357 4.350 -0.026 0.000 0.204 55 E C 0.810 177.410 176.600 -0.001 0.000 0.977 55 E CA 0.220 56.619 56.400 -0.002 0.000 0.950 55 E CB 0.628 30.327 29.700 -0.002 0.000 0.975 55 E HN -0.012 nan 8.360 nan 0.000 0.496 56 E N -0.238 119.963 120.200 0.000 0.000 2.583 56 E HA 0.139 4.474 4.350 -0.026 0.000 0.213 56 E C 0.790 177.391 176.600 0.002 0.000 0.989 56 E CA 0.232 56.633 56.400 0.002 0.000 0.991 56 E CB 1.152 30.855 29.700 0.004 0.000 1.040 56 E HN 0.283 nan 8.360 nan 0.000 0.481 57 G N 1.488 110.288 108.800 -0.000 0.000 2.179 57 G HA2 -0.329 3.616 3.960 -0.026 0.000 0.257 57 G HA3 -0.329 3.616 3.960 -0.026 0.000 0.257 57 G C 0.517 175.417 174.900 -0.001 0.000 1.010 57 G CA 0.380 45.479 45.100 -0.001 0.000 0.736 57 G HN 0.329 nan 8.290 nan 0.000 0.513 58 C N 0.810 120.110 119.300 0.000 0.000 2.637 58 C HA 0.295 4.740 4.460 -0.026 0.000 0.418 58 C C 1.702 176.689 174.990 -0.005 0.000 1.319 58 C CA 0.016 59.035 59.018 0.001 0.000 1.949 58 C CB 0.570 28.313 27.740 0.004 0.000 2.639 58 C HN 0.532 nan 8.230 nan 0.000 0.594 59 D N 0.840 121.234 120.400 -0.011 0.000 2.249 59 D HA 0.149 4.773 4.640 -0.026 0.000 0.205 59 D C 0.374 176.668 176.300 -0.010 0.000 0.962 59 D CA 1.154 55.141 54.000 -0.022 0.000 0.860 59 D CB 0.509 41.280 40.800 -0.049 0.000 0.955 59 D HN 0.623 nan 8.370 nan 0.000 0.505 60 I N -0.219 120.350 120.570 -0.002 0.000 2.984 60 I HA 0.235 4.390 4.170 -0.026 0.000 0.303 60 I C -1.971 174.154 176.117 0.014 0.000 1.381 60 I CA -0.693 60.616 61.300 0.014 0.000 0.988 60 I CB 2.511 40.517 38.000 0.010 0.000 1.307 60 I HN -0.401 nan 8.210 nan 0.000 0.460 61 V N 5.867 125.791 119.914 0.016 0.000 2.925 61 V HA 0.524 4.628 4.120 -0.026 0.000 0.311 61 V C -0.555 175.542 176.094 0.005 0.000 1.104 61 V CA -0.592 61.715 62.300 0.011 0.000 0.954 61 V CB 2.168 33.995 31.823 0.007 0.000 1.022 61 V HN 0.626 nan 8.190 nan 0.000 0.427 62 M N 3.349 122.954 119.600 0.009 0.000 2.227 62 M HA 0.711 5.176 4.480 -0.026 0.000 0.335 62 M C -0.278 176.031 176.300 0.015 0.000 1.053 62 M CA -0.504 54.797 55.300 0.003 0.000 0.973 62 M CB 1.885 34.495 32.600 0.018 0.000 1.623 62 M HN 0.729 nan 8.290 nan 0.000 0.434 63 A N 5.598 128.423 122.820 0.008 0.000 2.258 63 A HA 0.770 5.074 4.320 -0.026 0.000 0.316 63 A C -0.860 176.804 177.584 0.133 0.000 1.279 63 A CA -0.658 51.417 52.037 0.062 0.000 0.876 63 A CB 0.410 19.437 19.000 0.046 0.000 1.170 63 A HN 0.899 nan 8.150 nan 0.000 0.520 64 L N 2.990 124.302 121.223 0.148 0.000 2.305 64 L HA 0.777 5.102 4.340 -0.026 0.000 0.284 64 L C 0.520 177.481 176.870 0.151 0.000 1.013 64 L CA -0.412 54.526 54.840 0.165 0.000 0.819 64 L CB 1.761 43.876 42.059 0.093 0.000 1.227 64 L HN 0.789 nan 8.230 nan 0.000 0.417 65 G N 3.158 112.050 108.800 0.154 0.000 2.690 65 G HA2 0.662 4.606 3.960 -0.026 0.000 0.291 65 G HA3 0.662 4.606 3.960 -0.026 0.000 0.291 65 G C -1.599 173.140 174.900 -0.269 0.000 1.403 65 G CA -0.582 44.411 45.100 -0.177 0.000 0.864 65 G HN 0.485 nan 8.290 nan 0.000 0.480 66 M N 1.819 121.256 119.600 -0.272 0.000 2.007 66 M HA 0.416 4.880 4.480 -0.026 0.000 0.285 66 M C -2.790 173.359 176.300 -0.251 0.000 0.893 66 M CA -1.683 53.503 55.300 -0.190 0.000 0.925 66 M CB 2.032 34.630 32.600 -0.003 0.000 1.568 66 M HN 0.180 nan 8.290 nan 0.000 0.414 67 P HA 0.237 nan 4.420 nan 0.000 0.270 67 P C -0.037 177.192 177.300 -0.119 0.000 1.223 67 P CA -0.047 62.820 63.100 -0.387 0.000 0.785 67 P CB 0.674 32.022 31.700 -0.587 0.000 0.923 68 G N 0.807 109.589 108.800 -0.029 0.000 2.525 68 G HA2 0.161 4.105 3.960 -0.026 0.000 0.287 68 G HA3 0.161 4.105 3.960 -0.026 0.000 0.287 68 G C 0.457 175.408 174.900 0.085 0.000 1.350 68 G CA -0.475 44.687 45.100 0.103 0.000 1.039 68 G HN 0.350 nan 8.290 nan 0.000 0.513 69 K N -0.281 120.174 120.400 0.092 0.000 2.137 69 K HA 0.224 4.529 4.320 -0.026 0.000 0.202 69 K C 1.492 178.134 176.600 0.070 0.000 1.052 69 K CA 0.574 56.911 56.287 0.083 0.000 0.961 69 K CB -0.023 32.519 32.500 0.069 0.000 0.741 69 K HN 0.455 nan 8.250 nan 0.000 0.452 70 A N 2.653 125.510 122.820 0.061 0.000 2.531 70 A HA -0.086 4.218 4.320 -0.026 0.000 0.236 70 A C 1.088 178.700 177.584 0.046 0.000 1.062 70 A CA 0.072 52.138 52.037 0.048 0.000 0.760 70 A CB 0.069 19.096 19.000 0.045 0.000 0.995 70 A HN 0.464 nan 8.150 nan 0.000 0.501 71 E N 2.092 122.315 120.200 0.039 0.000 2.267 71 E HA -0.250 4.084 4.350 -0.026 0.000 0.197 71 E C 1.113 177.733 176.600 0.033 0.000 0.998 71 E CA 1.632 58.054 56.400 0.036 0.000 0.830 71 E CB -0.217 29.498 29.700 0.026 0.000 0.751 71 E HN 0.790 nan 8.360 nan 0.000 0.491 72 K N 0.658 121.075 120.400 0.028 0.000 2.217 72 K HA -0.094 4.211 4.320 -0.026 0.000 0.202 72 K C 1.244 177.849 176.600 0.008 0.000 1.051 72 K CA 1.487 57.786 56.287 0.019 0.000 0.952 72 K CB 0.052 32.562 32.500 0.017 0.000 0.736 72 K HN 0.118 nan 8.250 nan 0.000 0.453 73 D N 0.814 121.219 120.400 0.009 0.000 2.224 73 D HA -0.071 4.553 4.640 -0.026 0.000 0.205 73 D C 1.435 177.735 176.300 0.000 0.000 0.965 73 D CA 0.963 54.948 54.000 -0.025 0.000 0.852 73 D CB 0.140 40.936 40.800 -0.007 0.000 0.947 73 D HN 0.106 nan 8.370 nan 0.000 0.494 74 K N 0.145 120.578 120.400 0.055 0.000 2.155 74 K HA -0.011 4.294 4.320 -0.026 0.000 0.203 74 K C 1.919 178.583 176.600 0.107 0.000 1.052 74 K CA 0.460 56.811 56.287 0.105 0.000 0.948 74 K CB 0.127 32.683 32.500 0.093 0.000 0.728 74 K HN 0.039 nan 8.250 nan 0.000 0.448 75 V N 0.960 120.920 119.914 0.076 0.000 2.323 75 V HA -0.282 3.822 4.120 -0.026 0.000 0.244 75 V C 2.405 178.556 176.094 0.096 0.000 1.041 75 V CA 1.440 63.803 62.300 0.104 0.000 1.025 75 V CB -0.423 31.440 31.823 0.066 0.000 0.656 75 V HN 0.407 nan 8.190 nan 0.000 0.451 76 C N 0.295 119.608 119.300 0.023 0.000 2.413 76 C HA -0.137 4.308 4.460 -0.026 0.000 0.276 76 C C 3.118 178.101 174.990 -0.011 0.000 1.248 76 C CA 0.915 59.916 59.018 -0.028 0.000 1.742 76 C CB -1.315 26.360 27.740 -0.108 0.000 2.017 76 C HN 0.640 nan 8.230 nan 0.000 0.481 77 A N -0.041 122.782 122.820 0.005 0.000 1.865 77 A HA -0.278 4.026 4.320 -0.026 0.000 0.217 77 A C 1.907 179.630 177.584 0.232 0.000 1.191 77 A CA 2.413 54.492 52.037 0.070 0.000 0.623 77 A CB -1.155 17.893 19.000 0.080 0.000 0.826 77 A HN 0.760 nan 8.150 nan 0.000 0.444 78 H N 0.330 119.468 119.070 0.113 0.000 2.352 78 H HA -0.130 4.422 4.556 -0.007 0.000 0.299 78 H C 1.866 177.237 175.328 0.070 0.000 1.097 78 H CA 2.200 58.306 56.048 0.097 0.000 1.311 78 H CB -0.214 29.588 29.762 0.067 0.000 1.377 78 H HN 0.672 nan 8.280 nan 0.000 0.504 79 E N -0.192 119.972 120.200 -0.060 0.000 2.072 79 E HA -0.091 4.244 4.350 -0.026 0.000 0.191 79 E C 2.457 179.016 176.600 -0.068 0.000 0.985 79 E CA 0.735 57.053 56.400 -0.135 0.000 0.801 79 E CB -0.156 29.511 29.700 -0.055 0.000 0.750 79 E HN 0.592 nan 8.360 nan 0.000 0.452 80 A N 1.325 124.156 122.820 0.018 0.000 1.877 80 A HA -0.178 4.127 4.320 -0.026 0.000 0.216 80 A C 2.373 180.014 177.584 0.095 0.000 1.186 80 A CA 1.657 53.742 52.037 0.080 0.000 0.620 80 A CB -0.512 18.577 19.000 0.147 0.000 0.822 80 A HN 0.123 nan 8.150 nan 0.000 0.443 81 S N -0.048 115.724 115.700 0.120 0.000 2.382 81 S HA -0.091 4.364 4.470 -0.026 0.000 0.228 81 S C 1.797 176.362 174.600 -0.058 0.000 1.027 81 S CA 1.363 59.563 58.200 0.001 0.000 0.991 81 S CB -0.447 62.775 63.200 0.036 0.000 0.823 81 S HN 0.500 nan 8.310 nan 0.000 0.469 82 L N 0.896 122.058 121.223 -0.102 0.000 2.083 82 L HA -0.085 4.239 4.340 -0.026 0.000 0.209 82 L C 2.737 179.560 176.870 -0.079 0.000 1.083 82 L CA 1.222 55.988 54.840 -0.123 0.000 0.752 82 L CB -1.081 40.851 42.059 -0.212 0.000 0.899 82 L HN 0.433 nan 8.230 nan 0.000 0.433 83 G N 0.023 108.787 108.800 -0.061 0.000 2.418 83 G HA2 -0.194 3.751 3.960 -0.026 0.000 0.217 83 G HA3 -0.194 3.751 3.960 -0.026 0.000 0.217 83 G C 1.612 176.489 174.900 -0.039 0.000 1.158 83 G CA 0.395 45.471 45.100 -0.041 0.000 0.771 83 G HN 0.226 nan 8.290 nan 0.000 0.545 84 L N -0.656 120.542 121.223 -0.041 0.000 2.083 84 L HA -0.045 4.280 4.340 -0.026 0.000 0.209 84 L C 2.831 179.661 176.870 -0.067 0.000 1.083 84 L CA 1.096 55.902 54.840 -0.056 0.000 0.752 84 L CB -0.361 41.643 42.059 -0.092 0.000 0.899 84 L HN 0.230 nan 8.230 nan 0.000 0.433 85 M N 0.061 119.620 119.600 -0.069 0.000 2.086 85 M HA -0.173 4.292 4.480 -0.026 0.000 0.261 85 M C 2.115 178.378 176.300 -0.061 0.000 1.067 85 M CA 1.865 57.125 55.300 -0.066 0.000 1.116 85 M CB -0.339 32.227 32.600 -0.057 0.000 1.348 85 M HN 0.065 nan 8.290 nan 0.000 0.407 86 L N -0.926 120.265 121.223 -0.054 0.000 2.093 86 L HA -0.139 4.185 4.340 -0.026 0.000 0.208 86 L C 2.504 179.346 176.870 -0.047 0.000 1.085 86 L CA 1.053 55.864 54.840 -0.048 0.000 0.755 86 L CB -1.157 40.877 42.059 -0.042 0.000 0.904 86 L HN 0.380 nan 8.230 nan 0.000 0.435 87 A N -0.323 122.470 122.820 -0.045 0.000 1.902 87 A HA -0.258 4.046 4.320 -0.026 0.000 0.217 87 A C 2.241 179.795 177.584 -0.050 0.000 1.181 87 A CA 1.632 53.645 52.037 -0.040 0.000 0.623 87 A CB -0.446 18.534 19.000 -0.033 0.000 0.818 87 A HN 0.470 nan 8.150 nan 0.000 0.443 88 Q N -0.483 119.278 119.800 -0.065 0.000 2.050 88 Q HA -0.073 4.252 4.340 -0.026 0.000 0.202 88 Q C 2.064 178.007 176.000 -0.095 0.000 0.980 88 Q CA 1.477 57.225 55.803 -0.091 0.000 0.840 88 Q CB -0.325 28.341 28.738 -0.121 0.000 0.898 88 Q HN 0.683 nan 8.270 nan 0.000 0.424 89 L N -0.165 121.009 121.223 -0.082 0.000 2.191 89 L HA -0.151 4.174 4.340 -0.026 0.000 0.212 89 L C 2.236 179.072 176.870 -0.056 0.000 1.103 89 L CA 0.853 55.650 54.840 -0.072 0.000 0.769 89 L CB -0.258 41.765 42.059 -0.059 0.000 0.908 89 L HN 0.335 nan 8.230 nan 0.000 0.438 90 M N -1.100 118.470 119.600 -0.049 0.000 2.558 90 M HA -0.043 4.421 4.480 -0.026 0.000 0.255 90 M C 1.761 178.039 176.300 -0.037 0.000 1.113 90 M CA 1.424 56.701 55.300 -0.038 0.000 1.097 90 M CB -0.129 32.452 32.600 -0.033 0.000 1.426 90 M HN 0.347 nan 8.290 nan 0.000 0.488 91 T N -5.119 109.409 114.554 -0.045 0.000 2.975 91 T HA 0.232 4.567 4.350 -0.026 0.000 0.257 91 T C 0.516 175.188 174.700 -0.048 0.000 1.003 91 T CA -0.223 61.853 62.100 -0.040 0.000 0.932 91 T CB -0.224 68.623 68.868 -0.036 0.000 1.087 91 T HN 0.444 nan 8.240 nan 0.000 0.512 92 N N 1.061 119.721 118.700 -0.066 0.000 2.747 92 N HA -0.138 4.586 4.740 -0.026 0.000 0.249 92 N C -1.093 174.367 175.510 -0.082 0.000 1.107 92 N CA 0.498 53.502 53.050 -0.078 0.000 0.707 92 N CB -0.627 37.828 38.487 -0.053 0.000 1.054 92 N HN 0.570 nan 8.380 nan 0.000 0.555 93 K N 0.146 120.492 120.400 -0.089 0.000 2.422 93 K HA 0.354 4.659 4.320 -0.026 0.000 0.251 93 K C -0.723 175.827 176.600 -0.084 0.000 0.933 93 K CA -0.723 55.531 56.287 -0.056 0.000 0.798 93 K CB 1.625 34.112 32.500 -0.021 0.000 1.238 93 K HN 0.085 nan 8.250 nan 0.000 0.428 94 H N 1.989 121.036 119.070 -0.039 0.000 2.732 94 H HA 0.245 4.788 4.556 -0.021 0.000 0.351 94 H C -0.315 174.985 175.328 -0.047 0.000 1.090 94 H CA 0.449 56.472 56.048 -0.042 0.000 1.431 94 H CB 0.842 30.581 29.762 -0.038 0.000 1.447 94 H HN 0.337 nan 8.280 nan 0.000 0.582 95 I N 4.777 125.385 120.570 0.063 0.000 2.448 95 I HA 0.057 4.211 4.170 -0.026 0.000 0.281 95 I C -0.323 175.777 176.117 -0.030 0.000 1.027 95 I CA -0.644 60.657 61.300 0.001 0.000 1.111 95 I CB 1.446 39.425 38.000 -0.036 0.000 1.236 95 I HN 0.279 nan 8.210 nan 0.000 0.452 96 I N 5.951 126.490 120.570 -0.051 0.000 2.363 96 I HA 0.109 4.263 4.170 -0.026 0.000 0.292 96 I C 0.702 176.692 176.117 -0.212 0.000 1.075 96 I CA 0.172 61.386 61.300 -0.144 0.000 1.333 96 I CB 0.445 38.365 38.000 -0.132 0.000 1.415 96 I HN 0.659 nan 8.210 nan 0.000 0.502 97 E N 6.268 126.290 120.200 -0.297 0.000 2.223 97 E HA 0.294 4.629 4.350 -0.026 0.000 0.282 97 E C -1.083 175.310 176.600 -0.345 0.000 1.046 97 E CA -0.314 55.858 56.400 -0.380 0.000 0.857 97 E CB 0.939 30.322 29.700 -0.529 0.000 1.055 97 E HN 0.380 nan 8.360 nan 0.000 0.409 98 V N 7.466 127.298 119.914 -0.136 0.000 2.266 98 V HA 0.302 4.407 4.120 -0.026 0.000 0.266 98 V C -0.544 175.757 176.094 0.346 0.000 1.036 98 V CA -0.460 61.889 62.300 0.081 0.000 0.828 98 V CB -0.309 31.584 31.823 0.118 0.000 1.081 98 V HN 0.622 nan 8.190 nan 0.000 0.449 99 F N 2.108 122.083 119.950 0.042 0.000 2.450 99 F HA 0.706 5.215 4.527 -0.030 0.000 0.332 99 F C -0.038 175.802 175.800 0.065 0.000 1.093 99 F CA -1.233 56.774 58.000 0.013 0.000 1.003 99 F CB 2.486 41.478 39.000 -0.013 0.000 1.151 99 F HN 0.098 nan 8.300 nan 0.000 0.474 100 V N 2.629 122.643 119.914 0.167 0.000 2.488 100 V HA 0.196 4.300 4.120 -0.026 0.000 0.293 100 V C -0.815 175.325 176.094 0.076 0.000 1.027 100 V CA -0.870 61.531 62.300 0.168 0.000 0.862 100 V CB 1.258 33.156 31.823 0.124 0.000 1.008 100 V HN 0.625 nan 8.190 nan 0.000 0.428 101 H N 2.152 121.277 119.070 0.091 0.000 2.610 101 H HA 0.272 4.812 4.556 -0.028 0.000 0.336 101 H C 1.178 176.546 175.328 0.067 0.000 1.087 101 H CA -0.242 55.846 56.048 0.066 0.000 1.405 101 H CB 1.109 30.913 29.762 0.069 0.000 1.460 101 H HN 0.625 nan 8.280 nan 0.000 0.538 102 E N 1.676 121.968 120.200 0.153 0.000 2.204 102 E HA -0.169 4.165 4.350 -0.026 0.000 0.195 102 E C 0.610 177.281 176.600 0.117 0.000 0.990 102 E CA 1.030 57.499 56.400 0.115 0.000 0.821 102 E CB 0.139 29.892 29.700 0.088 0.000 0.750 102 E HN 0.639 nan 8.360 nan 0.000 0.477 103 D N 1.114 121.595 120.400 0.136 0.000 2.309 103 D HA -0.142 4.482 4.640 -0.026 0.000 0.212 103 D C 1.357 177.708 176.300 0.085 0.000 0.968 103 D CA 0.841 54.899 54.000 0.097 0.000 0.882 103 D CB -0.148 40.704 40.800 0.087 0.000 0.918 103 D HN 0.367 nan 8.370 nan 0.000 0.503 104 E N 0.148 120.414 120.200 0.111 0.000 2.216 104 E HA 0.121 4.455 4.350 -0.026 0.000 0.192 104 E C 0.795 177.453 176.600 0.098 0.000 0.988 104 E CA 0.307 56.767 56.400 0.100 0.000 0.834 104 E CB 0.285 30.062 29.700 0.128 0.000 0.772 104 E HN 0.150 nan 8.360 nan 0.000 0.479 105 A N 0.971 123.851 122.820 0.101 0.000 2.282 105 A HA 0.278 4.583 4.320 -0.026 0.000 0.319 105 A C 0.367 177.990 177.584 0.065 0.000 1.121 105 A CA -0.433 51.660 52.037 0.093 0.000 0.836 105 A CB 0.792 19.856 19.000 0.107 0.000 1.146 105 A HN -0.034 nan 8.150 nan 0.000 0.494 106 K N -0.145 120.285 120.400 0.049 0.000 2.374 106 K HA 0.171 4.475 4.320 -0.026 0.000 0.196 106 K C -1.003 175.615 176.600 0.029 0.000 1.023 106 K CA 0.815 57.121 56.287 0.032 0.000 1.103 106 K CB 0.088 32.598 32.500 0.017 0.000 0.848 106 K HN 0.899 nan 8.250 nan 0.000 0.528 107 D N -2.800 117.623 120.400 0.038 0.000 2.808 107 D HA 0.023 4.648 4.640 -0.026 0.000 0.294 107 D C -0.444 175.884 176.300 0.048 0.000 1.278 107 D CA -0.654 53.366 54.000 0.034 0.000 0.756 107 D CB 0.106 40.919 40.800 0.021 0.000 1.271 107 D HN -0.326 nan 8.370 nan 0.000 0.425 108 D N -0.276 120.149 120.400 0.042 0.000 2.117 108 D HA -0.124 4.501 4.640 -0.026 0.000 0.198 108 D C 1.676 178.016 176.300 0.066 0.000 0.982 108 D CA 1.519 55.549 54.000 0.050 0.000 0.828 108 D CB -0.099 40.721 40.800 0.034 0.000 0.967 108 D HN 0.501 nan 8.370 nan 0.000 0.464 109 K N 0.812 121.244 120.400 0.053 0.000 2.052 109 K HA -0.290 4.014 4.320 -0.026 0.000 0.215 109 K C 1.997 178.658 176.600 0.101 0.000 1.053 109 K CA 1.966 58.288 56.287 0.059 0.000 0.934 109 K CB -0.078 32.437 32.500 0.025 0.000 0.717 109 K HN 0.117 nan 8.250 nan 0.000 0.450 110 E N -0.004 120.249 120.200 0.088 0.000 2.152 110 E HA -0.161 4.173 4.350 -0.026 0.000 0.192 110 E C 2.102 178.836 176.600 0.223 0.000 0.983 110 E CA 0.627 57.111 56.400 0.139 0.000 0.818 110 E CB -0.031 29.710 29.700 0.069 0.000 0.758 110 E HN 0.316 nan 8.360 nan 0.000 0.467 111 L N 1.849 123.163 121.223 0.151 0.000 2.017 111 L HA -0.187 4.138 4.340 -0.026 0.000 0.208 111 L C 2.051 179.005 176.870 0.140 0.000 1.073 111 L CA 2.242 57.165 54.840 0.139 0.000 0.745 111 L CB -0.580 41.536 42.059 0.095 0.000 0.894 111 L HN 0.220 nan 8.230 nan 0.000 0.432 112 D N -1.550 118.930 120.400 0.133 0.000 2.117 112 D HA -0.299 4.326 4.640 -0.026 0.000 0.197 112 D C 2.013 178.396 176.300 0.138 0.000 0.987 112 D CA 1.503 55.570 54.000 0.112 0.000 0.829 112 D CB -0.331 40.528 40.800 0.099 0.000 0.961 112 D HN 0.571 nan 8.370 nan 0.000 0.460 113 W N 1.621 122.935 121.300 0.023 0.000 2.354 113 W HA -0.146 4.499 4.660 -0.025 0.000 0.315 113 W C 2.248 178.784 176.519 0.029 0.000 1.206 113 W CA 0.943 58.302 57.345 0.023 0.000 1.290 113 W CB -0.649 28.822 29.460 0.019 0.000 1.152 113 W HN -0.052 nan 8.180 nan 0.000 0.489 114 L N 1.213 122.594 121.223 0.262 0.000 2.012 114 L HA -0.173 4.152 4.340 -0.026 0.000 0.210 114 L C 2.187 179.007 176.870 -0.083 0.000 1.073 114 L CA 2.641 57.523 54.840 0.070 0.000 0.748 114 L CB -1.657 40.562 42.059 0.266 0.000 0.891 114 L HN 0.198 nan 8.230 nan 0.000 0.431 115 A N -0.001 122.815 122.820 -0.007 0.000 1.873 115 A HA -0.232 4.073 4.320 -0.026 0.000 0.215 115 A C 2.286 179.832 177.584 -0.063 0.000 1.186 115 A CA 1.754 53.789 52.037 -0.003 0.000 0.616 115 A CB -0.399 18.621 19.000 0.033 0.000 0.823 115 A HN 0.465 nan 8.150 nan 0.000 0.442 116 K N -1.024 119.309 120.400 -0.112 0.000 2.057 116 K HA -0.153 4.151 4.320 -0.026 0.000 0.207 116 K C 2.344 178.809 176.600 -0.226 0.000 1.049 116 K CA 1.465 57.669 56.287 -0.139 0.000 0.931 116 K CB -0.138 32.284 32.500 -0.130 0.000 0.714 116 K HN 0.271 nan 8.250 nan 0.000 0.440 117 R N 1.675 121.922 120.500 -0.421 0.000 2.081 117 R HA -0.072 4.253 4.340 -0.026 0.000 0.235 117 R C 2.042 178.173 176.300 -0.282 0.000 1.131 117 R CA 1.555 57.357 56.100 -0.495 0.000 0.960 117 R CB -0.304 29.394 30.300 -1.003 0.000 0.856 117 R HN 0.075 nan 8.270 nan 0.000 0.436 118 R N -0.514 119.862 120.500 -0.206 0.000 2.092 118 R HA -0.011 4.314 4.340 -0.026 0.000 0.231 118 R C 1.953 178.238 176.300 -0.025 0.000 1.119 118 R CA 1.338 57.377 56.100 -0.102 0.000 0.970 118 R CB -0.319 29.979 30.300 -0.004 0.000 0.864 118 R HN 0.286 nan 8.270 nan 0.000 0.440 119 A N 1.145 123.962 122.820 -0.005 0.000 1.877 119 A HA -0.239 4.065 4.320 -0.026 0.000 0.216 119 A C 2.025 179.619 177.584 0.016 0.000 1.186 119 A CA 1.735 53.797 52.037 0.042 0.000 0.620 119 A CB -0.651 18.360 19.000 0.018 0.000 0.822 119 A HN 0.619 nan 8.150 nan 0.000 0.443 120 E N -0.078 120.094 120.200 -0.048 0.000 2.077 120 E HA -0.231 4.103 4.350 -0.026 0.000 0.193 120 E C 1.853 178.422 176.600 -0.053 0.000 0.989 120 E CA 1.385 57.750 56.400 -0.058 0.000 0.800 120 E CB -0.210 29.433 29.700 -0.094 0.000 0.746 120 E HN 0.725 nan 8.360 nan 0.000 0.452 121 E N -0.498 119.653 120.200 -0.082 0.000 2.106 121 E HA -0.179 4.155 4.350 -0.026 0.000 0.192 121 E C 2.104 178.668 176.600 -0.059 0.000 0.984 121 E CA 0.776 57.123 56.400 -0.089 0.000 0.806 121 E CB -0.102 29.506 29.700 -0.153 0.000 0.750 121 E HN 0.439 nan 8.360 nan 0.000 0.458 122 H N -0.171 118.905 119.070 0.010 0.000 2.502 122 H HA 0.104 4.647 4.556 -0.023 0.000 0.283 122 H C 1.955 177.289 175.328 0.010 0.000 1.015 122 H CA 0.954 57.016 56.048 0.022 0.000 1.298 122 H CB 0.076 29.848 29.762 0.017 0.000 1.411 122 H HN 0.157 nan 8.280 nan 0.000 0.556 123 A N 0.920 123.799 122.820 0.098 0.000 1.969 123 A HA -0.143 4.162 4.320 -0.026 0.000 0.218 123 A C 2.251 179.832 177.584 -0.005 0.000 1.169 123 A CA 1.316 53.377 52.037 0.040 0.000 0.635 123 A CB -0.169 18.832 19.000 0.001 0.000 0.810 123 A HN 0.431 nan 8.150 nan 0.000 0.445 124 E N -0.131 120.039 120.200 -0.049 0.000 2.107 124 E HA -0.133 4.202 4.350 -0.026 0.000 0.191 124 E C 1.527 178.004 176.600 -0.204 0.000 0.982 124 E CA 0.797 57.068 56.400 -0.215 0.000 0.809 124 E CB -0.176 29.438 29.700 -0.143 0.000 0.756 124 E HN 0.516 nan 8.360 nan 0.000 0.459 125 N N 0.649 119.405 118.700 0.092 0.000 2.166 125 N HA -0.115 4.610 4.740 -0.026 0.000 0.186 125 N C 1.926 177.511 175.510 0.124 0.000 1.019 125 N CA 0.693 53.882 53.050 0.231 0.000 0.856 125 N CB -0.123 38.534 38.487 0.283 0.000 0.993 125 N HN 0.008 nan 8.380 nan 0.000 0.426 126 V N 0.868 120.829 119.914 0.078 0.000 2.295 126 V HA -0.240 3.864 4.120 -0.026 0.000 0.246 126 V C 2.083 178.219 176.094 0.069 0.000 1.049 126 V CA 1.407 63.738 62.300 0.051 0.000 1.024 126 V CB -0.715 31.143 31.823 0.058 0.000 0.648 126 V HN 0.267 nan 8.190 nan 0.000 0.447 127 Y N 0.448 120.712 120.300 -0.060 0.000 2.081 127 Y HA -0.321 4.214 4.550 -0.026 0.000 0.280 127 Y C 2.424 178.384 175.900 0.099 0.000 1.163 127 Y CA 1.887 59.984 58.100 -0.004 0.000 1.135 127 Y CB -0.714 37.584 38.460 -0.269 0.000 0.970 127 Y HN 0.322 nan 8.280 nan 0.000 0.498 128 Y N 0.040 120.351 120.300 0.018 0.000 2.165 128 Y HA -0.237 4.297 4.550 -0.027 0.000 0.286 128 Y C 2.548 178.393 175.900 -0.092 0.000 1.155 128 Y CA 1.408 59.467 58.100 -0.068 0.000 1.164 128 Y CB -1.136 37.421 38.460 0.163 0.000 0.978 128 Y HN 0.180 nan 8.280 nan 0.000 0.513 129 L N -1.425 119.835 121.223 0.061 0.000 2.083 129 L HA -0.223 4.101 4.340 -0.026 0.000 0.209 129 L C 2.107 178.890 176.870 -0.144 0.000 1.083 129 L CA 0.764 55.568 54.840 -0.060 0.000 0.752 129 L CB -0.501 41.477 42.059 -0.136 0.000 0.899 129 L HN 0.209 nan 8.230 nan 0.000 0.433 130 L N -1.685 119.405 121.223 -0.223 0.000 2.095 130 L HA -0.085 4.240 4.340 -0.026 0.000 0.204 130 L C 1.766 178.182 176.870 -0.756 0.000 1.080 130 L CA 1.983 56.511 54.840 -0.521 0.000 0.759 130 L CB -0.357 41.294 42.059 -0.680 0.000 0.914 130 L HN 0.093 nan 8.230 nan 0.000 0.439 131 F N -2.784 117.007 119.950 -0.264 0.000 2.711 131 F HA 0.284 4.796 4.527 -0.024 0.000 0.296 131 F C 1.289 176.982 175.800 -0.179 0.000 1.096 131 F CA -0.171 57.683 58.000 -0.243 0.000 1.280 131 F CB 0.234 39.029 39.000 -0.342 0.000 1.060 131 F HN -0.321 nan 8.300 nan 0.000 0.608 132 K N 1.808 122.207 120.400 -0.001 0.000 3.163 132 K HA 0.309 4.614 4.320 -0.026 0.000 0.186 132 K C -2.168 174.491 176.600 0.098 0.000 1.111 132 K CA -1.942 54.390 56.287 0.075 0.000 0.918 132 K CB 0.208 32.789 32.500 0.134 0.000 1.059 132 K HN -0.052 nan 8.250 nan 0.000 0.558 133 P HA -0.183 nan 4.420 nan 0.000 0.220 133 P C 0.503 177.818 177.300 0.025 0.000 1.144 133 P CA 1.218 64.334 63.100 0.028 0.000 0.800 133 P CB 0.455 32.151 31.700 -0.007 0.000 0.772 134 E N -1.280 118.941 120.200 0.036 0.000 2.150 134 E HA -0.198 4.137 4.350 -0.026 0.000 0.193 134 E C 2.121 178.729 176.600 0.013 0.000 0.985 134 E CA 0.693 57.106 56.400 0.021 0.000 0.814 134 E CB -0.670 29.051 29.700 0.033 0.000 0.752 134 E HN 0.283 nan 8.360 nan 0.000 0.466 135 Y N 1.865 122.112 120.300 -0.089 0.000 2.097 135 Y HA -0.227 4.308 4.550 -0.026 0.000 0.282 135 Y C 1.916 177.708 175.900 -0.180 0.000 1.152 135 Y CA 1.454 59.451 58.100 -0.173 0.000 1.136 135 Y CB -0.347 37.905 38.460 -0.347 0.000 0.975 135 Y HN -0.072 nan 8.280 nan 0.000 0.498 136 L N -0.805 120.266 121.223 -0.254 0.000 2.081 136 L HA -0.297 4.027 4.340 -0.026 0.000 0.212 136 L C 2.319 179.039 176.870 -0.250 0.000 1.080 136 L CA 1.965 56.638 54.840 -0.278 0.000 0.754 136 L CB -1.129 40.890 42.059 -0.067 0.000 0.893 136 L HN 0.226 nan 8.230 nan 0.000 0.433 137 T N -1.028 113.426 114.554 -0.166 0.000 2.821 137 T HA -0.204 4.131 4.350 -0.026 0.000 0.267 137 T C 2.023 176.629 174.700 -0.157 0.000 1.046 137 T CA 1.160 63.187 62.100 -0.123 0.000 1.139 137 T CB -0.196 68.629 68.868 -0.072 0.000 0.871 137 T HN 0.271 nan 8.240 nan 0.000 0.454 138 R N 0.395 120.767 120.500 -0.214 0.000 2.152 138 R HA 0.028 4.352 4.340 -0.026 0.000 0.232 138 R C 1.466 177.615 176.300 -0.251 0.000 1.117 138 R CA 1.036 57.012 56.100 -0.207 0.000 0.981 138 R CB -0.058 30.116 30.300 -0.210 0.000 0.870 138 R HN 0.248 nan 8.270 nan 0.000 0.451 139 M N 0.438 119.816 119.600 -0.369 0.000 2.453 139 M HA 0.230 4.695 4.480 -0.026 0.000 0.239 139 M C 0.090 176.282 176.300 -0.180 0.000 1.151 139 M CA -0.217 54.899 55.300 -0.306 0.000 0.989 139 M CB 0.286 32.612 32.600 -0.456 0.000 1.548 139 M HN 0.031 nan 8.290 nan 0.000 0.479 140 A N 0.637 123.369 122.820 -0.147 0.000 2.548 140 A HA 0.398 4.703 4.320 -0.026 0.000 0.247 140 A C 1.490 179.034 177.584 -0.066 0.000 1.067 140 A CA 0.937 52.920 52.037 -0.090 0.000 0.757 140 A CB -0.635 18.322 19.000 -0.072 0.000 0.996 140 A HN 0.898 nan 8.150 nan 0.000 0.504 141 G N 2.229 111.000 108.800 -0.047 0.000 2.179 141 G HA2 -0.261 3.684 3.960 -0.026 0.000 0.257 141 G HA3 -0.261 3.684 3.960 -0.026 0.000 0.257 141 G C 0.595 175.475 174.900 -0.032 0.000 1.010 141 G CA 0.755 45.835 45.100 -0.032 0.000 0.736 141 G HN 0.797 nan 8.290 nan 0.000 0.513 142 K N 0.196 120.571 120.400 -0.042 0.000 2.446 142 K HA 0.344 4.649 4.320 -0.026 0.000 0.203 142 K C 1.607 178.195 176.600 -0.019 0.000 1.027 142 K CA 0.245 56.512 56.287 -0.035 0.000 1.166 142 K CB 0.146 32.615 32.500 -0.051 0.000 0.869 142 K HN 1.288 nan 8.250 nan 0.000 0.504 143 G N 2.265 111.057 108.800 -0.013 0.000 2.295 143 G HA2 -0.260 3.684 3.960 -0.026 0.000 0.287 143 G HA3 -0.260 3.684 3.960 -0.026 0.000 0.287 143 G C -0.017 174.885 174.900 0.004 0.000 1.055 143 G CA -0.066 45.033 45.100 -0.001 0.000 0.922 143 G HN 0.258 nan 8.290 nan 0.000 0.503 144 L N -0.488 120.736 121.223 0.001 0.000 2.410 144 L HA 0.516 4.841 4.340 -0.026 0.000 0.273 144 L C 1.604 178.483 176.870 0.015 0.000 1.144 144 L CA 0.210 55.056 54.840 0.010 0.000 0.863 144 L CB 0.497 42.562 42.059 0.010 0.000 1.140 144 L HN 0.668 nan 8.230 nan 0.000 0.463 145 R N 2.626 123.135 120.500 0.015 0.000 5.516 145 R HA 0.106 4.431 4.340 -0.026 0.000 0.064 145 R C 0.366 176.671 176.300 0.008 0.000 0.737 145 R CA -0.426 55.681 56.100 0.013 0.000 1.208 145 R CB 0.421 30.737 30.300 0.026 0.000 1.286 145 R HN 0.393 nan 8.270 nan 0.000 0.394 146 Q N 1.118 120.936 119.800 0.030 0.000 1.778 146 Q HA 0.353 4.678 4.340 -0.026 0.000 0.170 146 Q C -0.788 175.247 176.000 0.058 0.000 0.765 146 Q CA 0.634 56.467 55.803 0.049 0.000 0.842 146 Q CB 1.736 30.516 28.738 0.069 0.000 1.226 146 Q HN 0.643 nan 8.270 nan 0.000 0.387 147 G N 0.000 108.826 108.800 0.043 0.000 5.446 147 G HA2 0.000 3.945 3.960 -0.026 0.000 0.244 147 G HA3 0.000 3.945 3.960 -0.026 0.000 0.244 147 G CA 0.000 45.123 45.100 0.038 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925