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 2e55_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVELSHPLI KHKVNTARIQ DTSAEKLRKT LKELGFMLVY EALKDILLEE DATA SEQUENCE KEVRTWIGNK RFNYLNEEEI VFVPILRAGL SFLEGALQVV PNAKVGFLGI DATA SEQUENCE KRNEETLESH IYYSRLPELK GKIVVILDPM LATGGTLEVA LREILKHSPL DATA SEQUENCE KVKSVHAIAA PEGLKRIEEK FKEVEIFVGN VDERLNDKGY IIPGLGDIGD DATA SEQUENCE RLYAVSVY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.234 176.300 -0.110 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 2 I N 4.223 124.736 120.570 -0.094 0.000 2.472 2 I HA 0.682 4.853 4.170 0.001 0.000 0.290 2 I C -0.532 175.477 176.117 -0.179 0.000 1.016 2 I CA -1.045 60.182 61.300 -0.121 0.000 1.348 2 I CB 1.547 39.516 38.000 -0.052 0.000 1.417 2 I HN 0.552 nan 8.210 nan 0.000 0.521 3 V N 5.224 124.987 119.914 -0.251 0.000 2.567 3 V HA 0.229 4.350 4.120 0.001 0.000 0.298 3 V C -0.377 175.653 176.094 -0.106 0.000 1.047 3 V CA -0.672 61.487 62.300 -0.235 0.000 0.880 3 V CB 1.743 33.290 31.823 -0.461 0.000 1.009 3 V HN 0.731 nan 8.190 nan 0.000 0.429 4 E N 4.657 124.840 120.200 -0.027 0.000 2.174 4 E HA 0.563 4.914 4.350 0.001 0.000 0.282 4 E C -1.018 175.617 176.600 0.060 0.000 0.992 4 E CA -0.597 55.821 56.400 0.030 0.000 0.803 4 E CB 1.194 30.912 29.700 0.028 0.000 1.090 4 E HN 0.608 nan 8.360 nan 0.000 0.396 5 L N 3.345 124.628 121.223 0.100 0.000 2.371 5 L HA 0.153 4.494 4.340 0.001 0.000 0.272 5 L C 1.148 178.086 176.870 0.113 0.000 1.124 5 L CA -0.168 54.747 54.840 0.126 0.000 0.816 5 L CB 1.253 43.407 42.059 0.160 0.000 1.129 5 L HN 0.631 nan 8.230 nan 0.000 0.448 6 S N -0.632 115.137 115.700 0.115 0.000 2.559 6 S HA 0.031 4.502 4.470 0.001 0.000 0.226 6 S C 0.572 175.239 174.600 0.111 0.000 1.000 6 S CA -0.428 57.827 58.200 0.092 0.000 0.948 6 S CB -0.194 63.038 63.200 0.053 0.000 0.870 6 S HN 0.628 nan 8.310 nan 0.000 0.497 7 H N 4.801 123.910 119.070 0.065 0.000 3.070 7 H HA 0.124 4.680 4.556 0.001 0.000 0.313 7 H C -1.452 173.911 175.328 0.058 0.000 0.997 7 H CA -0.691 55.396 56.048 0.064 0.000 1.438 7 H CB 1.251 31.061 29.762 0.080 0.000 1.455 7 H HN 0.144 nan 8.280 nan 0.000 0.575 8 P HA -0.147 nan 4.420 nan 0.000 0.219 8 P C 1.600 179.067 177.300 0.278 0.000 1.146 8 P CA 0.944 64.144 63.100 0.166 0.000 0.808 8 P CB 0.391 32.111 31.700 0.033 0.000 0.779 9 L N -1.347 120.174 121.223 0.496 0.000 2.418 9 L HA 0.043 4.383 4.340 0.001 0.000 0.218 9 L C 2.670 179.627 176.870 0.144 0.000 1.125 9 L CA 0.446 55.425 54.840 0.232 0.000 0.835 9 L CB -0.419 41.696 42.059 0.093 0.000 0.953 9 L HN -0.152 nan 8.230 nan 0.000 0.454 10 I N -0.609 120.040 120.570 0.131 0.000 2.286 10 I HA -0.206 3.964 4.170 0.001 0.000 0.245 10 I C 2.309 178.492 176.117 0.110 0.000 1.104 10 I CA 0.782 62.133 61.300 0.085 0.000 1.397 10 I CB -0.148 37.906 38.000 0.091 0.000 1.072 10 I HN 0.182 nan 8.210 nan 0.000 0.417 11 K N 0.017 120.502 120.400 0.141 0.000 2.057 11 K HA -0.253 4.067 4.320 0.001 0.000 0.207 11 K C 2.054 178.730 176.600 0.127 0.000 1.049 11 K CA 1.625 57.983 56.287 0.119 0.000 0.931 11 K CB -0.928 31.641 32.500 0.116 0.000 0.714 11 K HN 0.354 nan 8.250 nan 0.000 0.440 12 H N 1.855 120.957 119.070 0.053 0.000 2.290 12 H HA -0.065 4.492 4.556 0.001 0.000 0.298 12 H C 1.780 177.125 175.328 0.028 0.000 1.087 12 H CA 1.917 57.986 56.048 0.035 0.000 1.291 12 H CB 0.210 29.992 29.762 0.033 0.000 1.369 12 H HN -0.050 nan 8.280 nan 0.000 0.492 13 K N 0.006 120.373 120.400 -0.055 0.000 2.032 13 K HA -0.089 4.232 4.320 0.001 0.000 0.209 13 K C 2.458 179.017 176.600 -0.068 0.000 1.048 13 K CA 1.217 57.437 56.287 -0.112 0.000 0.927 13 K CB -0.830 31.662 32.500 -0.012 0.000 0.712 13 K HN 0.243 nan 8.250 nan 0.000 0.441 14 V N 2.751 122.666 119.914 0.002 0.000 2.255 14 V HA -0.265 3.856 4.120 0.001 0.000 0.247 14 V C 1.981 178.069 176.094 -0.010 0.000 1.051 14 V CA 1.939 64.253 62.300 0.024 0.000 1.018 14 V CB -0.574 31.283 31.823 0.056 0.000 0.641 14 V HN 0.312 nan 8.190 nan 0.000 0.445 15 N N -0.083 118.608 118.700 -0.015 0.000 2.244 15 N HA -0.122 4.618 4.740 0.001 0.000 0.183 15 N C 1.850 177.321 175.510 -0.065 0.000 1.016 15 N CA 1.730 54.768 53.050 -0.020 0.000 0.866 15 N CB -0.579 37.919 38.487 0.018 0.000 0.980 15 N HN 0.467 nan 8.380 nan 0.000 0.430 16 T N 0.634 115.097 114.554 -0.152 0.000 2.881 16 T HA -0.021 4.330 4.350 0.001 0.000 0.270 16 T C 1.829 176.466 174.700 -0.105 0.000 1.068 16 T CA 1.152 63.145 62.100 -0.180 0.000 1.131 16 T CB -0.145 68.519 68.868 -0.341 0.000 0.871 16 T HN 0.338 nan 8.240 nan 0.000 0.479 17 A N 1.318 124.089 122.820 -0.081 0.000 2.119 17 A HA 0.057 4.378 4.320 0.001 0.000 0.216 17 A C 2.286 179.837 177.584 -0.055 0.000 1.152 17 A CA 0.557 52.558 52.037 -0.060 0.000 0.708 17 A CB -0.285 18.693 19.000 -0.036 0.000 0.805 17 A HN 0.373 nan 8.150 nan 0.000 0.460 18 R N -0.289 120.182 120.500 -0.047 0.000 2.148 18 R HA 0.087 4.427 4.340 0.001 0.000 0.227 18 R C -0.036 176.235 176.300 -0.047 0.000 1.103 18 R CA 0.405 56.478 56.100 -0.045 0.000 0.983 18 R CB -0.358 29.922 30.300 -0.033 0.000 0.874 18 R HN 0.446 nan 8.270 nan 0.000 0.451 19 I N 2.431 122.974 120.570 -0.044 0.000 2.578 19 I HA -0.108 4.063 4.170 0.001 0.000 0.286 19 I C 1.496 177.591 176.117 -0.036 0.000 1.126 19 I CA 0.119 61.398 61.300 -0.036 0.000 1.380 19 I CB 0.856 38.836 38.000 -0.034 0.000 1.408 19 I HN 0.097 nan 8.210 nan 0.000 0.532 20 Q N 4.976 124.757 119.800 -0.030 0.000 2.230 20 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 20 Q C 1.158 177.149 176.000 -0.016 0.000 0.963 20 Q CA 1.277 57.067 55.803 -0.022 0.000 0.866 20 Q CB 0.154 28.886 28.738 -0.011 0.000 0.931 20 Q HN 0.732 nan 8.270 nan 0.000 0.452 21 D N 0.193 120.584 120.400 -0.014 0.000 2.504 21 D HA -0.020 4.621 4.640 0.001 0.000 0.243 21 D C -0.428 175.862 176.300 -0.017 0.000 1.203 21 D CA 0.206 54.199 54.000 -0.012 0.000 0.847 21 D CB -0.447 40.349 40.800 -0.007 0.000 0.973 21 D HN 0.181 nan 8.370 nan 0.000 0.490 22 T N -2.215 112.324 114.554 -0.024 0.000 2.925 22 T HA 0.454 4.805 4.350 0.001 0.000 0.285 22 T C 0.530 175.212 174.700 -0.031 0.000 1.021 22 T CA -0.818 61.265 62.100 -0.028 0.000 1.042 22 T CB 1.851 70.698 68.868 -0.036 0.000 1.037 22 T HN 0.124 nan 8.240 nan 0.000 0.481 23 S N 1.216 116.900 115.700 -0.028 0.000 2.596 23 S HA 0.447 4.918 4.470 0.001 0.000 0.260 23 S C 1.759 176.335 174.600 -0.040 0.000 1.336 23 S CA -0.434 57.749 58.200 -0.028 0.000 0.993 23 S CB 0.216 63.404 63.200 -0.020 0.000 0.923 23 S HN 1.149 nan 8.310 nan 0.000 0.567 24 A N 0.248 123.043 122.820 -0.042 0.000 1.969 24 A HA -0.068 4.252 4.320 0.001 0.000 0.218 24 A C 2.136 179.690 177.584 -0.051 0.000 1.169 24 A CA 1.525 53.525 52.037 -0.062 0.000 0.635 24 A CB -1.091 17.876 19.000 -0.054 0.000 0.810 24 A HN 1.009 nan 8.150 nan 0.000 0.445 25 E N -0.080 120.103 120.200 -0.028 0.000 2.038 25 E HA -0.293 4.058 4.350 0.001 0.000 0.195 25 E C 2.028 178.614 176.600 -0.023 0.000 1.000 25 E CA 1.743 58.133 56.400 -0.016 0.000 0.803 25 E CB -0.099 29.595 29.700 -0.009 0.000 0.750 25 E HN 0.444 nan 8.360 nan 0.000 0.448 26 K N 0.866 121.249 120.400 -0.029 0.000 2.057 26 K HA -0.102 4.218 4.320 0.001 0.000 0.207 26 K C 2.135 178.709 176.600 -0.044 0.000 1.049 26 K CA 1.060 57.328 56.287 -0.032 0.000 0.931 26 K CB -0.527 31.954 32.500 -0.031 0.000 0.714 26 K HN 0.221 nan 8.250 nan 0.000 0.440 27 L N 0.259 121.447 121.223 -0.059 0.000 2.017 27 L HA -0.185 4.156 4.340 0.001 0.000 0.208 27 L C 2.337 179.160 176.870 -0.078 0.000 1.073 27 L CA 1.564 56.357 54.840 -0.079 0.000 0.745 27 L CB -0.214 41.780 42.059 -0.108 0.000 0.894 27 L HN 0.250 nan 8.230 nan 0.000 0.432 28 R N -0.212 120.242 120.500 -0.076 0.000 2.073 28 R HA -0.235 4.106 4.340 0.001 0.000 0.234 28 R C 2.327 178.623 176.300 -0.008 0.000 1.134 28 R CA 1.736 57.806 56.100 -0.050 0.000 0.952 28 R CB -0.286 30.004 30.300 -0.017 0.000 0.850 28 R HN 0.261 nan 8.270 nan 0.000 0.433 29 K N -0.013 120.382 120.400 -0.007 0.000 2.148 29 K HA -0.094 4.227 4.320 0.001 0.000 0.204 29 K C 1.667 178.269 176.600 0.003 0.000 1.050 29 K CA 1.601 57.889 56.287 0.002 0.000 0.942 29 K CB 0.134 32.630 32.500 -0.006 0.000 0.724 29 K HN 0.117 nan 8.250 nan 0.000 0.446 30 T N 1.528 116.075 114.554 -0.011 0.000 2.777 30 T HA -0.059 4.292 4.350 0.001 0.000 0.266 30 T C 1.686 176.408 174.700 0.036 0.000 1.040 30 T CA 0.989 63.081 62.100 -0.013 0.000 1.141 30 T CB -0.031 68.809 68.868 -0.045 0.000 0.868 30 T HN 0.159 nan 8.240 nan 0.000 0.444 31 L N 0.793 122.047 121.223 0.051 0.000 2.217 31 L HA 0.019 4.359 4.340 0.001 0.000 0.211 31 L C 2.657 179.695 176.870 0.280 0.000 1.107 31 L CA 1.030 55.966 54.840 0.160 0.000 0.783 31 L CB -0.433 41.623 42.059 -0.007 0.000 0.919 31 L HN 0.236 nan 8.230 nan 0.000 0.442 32 K N 0.913 121.407 120.400 0.156 0.000 2.062 32 K HA -0.170 4.151 4.320 0.001 0.000 0.205 32 K C 1.747 178.424 176.600 0.128 0.000 1.051 32 K CA 1.342 57.722 56.287 0.155 0.000 0.941 32 K CB 0.088 32.643 32.500 0.091 0.000 0.719 32 K HN 0.341 nan 8.250 nan 0.000 0.440 33 E N 0.606 120.849 120.200 0.072 0.000 2.208 33 E HA -0.166 4.185 4.350 0.001 0.000 0.193 33 E C 1.912 178.533 176.600 0.034 0.000 0.988 33 E CA 0.674 57.084 56.400 0.016 0.000 0.828 33 E CB -0.007 29.671 29.700 -0.036 0.000 0.763 33 E HN 0.213 nan 8.360 nan 0.000 0.478 34 L N 0.456 121.719 121.223 0.067 0.000 2.131 34 L HA 0.100 4.441 4.340 0.001 0.000 0.206 34 L C 2.139 178.948 176.870 -0.102 0.000 1.087 34 L CA 1.811 56.670 54.840 0.032 0.000 0.767 34 L CB -0.665 41.470 42.059 0.126 0.000 0.917 34 L HN 0.045 nan 8.230 nan 0.000 0.441 35 G N -0.902 107.837 108.800 -0.103 0.000 2.422 35 G HA2 -0.345 3.616 3.960 0.001 0.000 0.218 35 G HA3 -0.345 3.616 3.960 0.001 0.000 0.218 35 G C 1.533 176.301 174.900 -0.219 0.000 1.146 35 G CA 0.899 45.742 45.100 -0.429 0.000 0.769 35 G HN 0.447 nan 8.290 nan 0.000 0.547 36 F N 1.300 121.138 119.950 -0.186 0.000 2.102 36 F HA 0.004 4.531 4.527 0.001 0.000 0.298 36 F C 2.799 178.524 175.800 -0.124 0.000 1.105 36 F CA 1.606 59.519 58.000 -0.145 0.000 1.239 36 F CB -0.221 38.709 39.000 -0.117 0.000 0.991 36 F HN 0.072 nan 8.300 nan 0.000 0.474 37 M N -0.319 119.422 119.600 0.237 0.000 2.117 37 M HA -0.232 4.248 4.480 0.001 0.000 0.262 37 M C 2.229 178.558 176.300 0.047 0.000 1.065 37 M CA 1.679 57.058 55.300 0.131 0.000 1.114 37 M CB -0.671 31.924 32.600 -0.007 0.000 1.361 37 M HN 0.218 nan 8.290 nan 0.000 0.408 38 L N -0.819 120.343 121.223 -0.102 0.000 2.027 38 L HA -0.154 4.187 4.340 0.001 0.000 0.206 38 L C 2.441 179.174 176.870 -0.229 0.000 1.074 38 L CA 0.840 55.572 54.840 -0.181 0.000 0.745 38 L CB -0.739 41.104 42.059 -0.360 0.000 0.898 38 L HN 0.107 nan 8.230 nan 0.000 0.433 39 V N -0.968 118.792 119.914 -0.257 0.000 2.490 39 V HA -0.313 3.808 4.120 0.001 0.000 0.250 39 V C 2.233 178.212 176.094 -0.192 0.000 1.061 39 V CA 1.635 63.792 62.300 -0.239 0.000 1.064 39 V CB -0.722 30.960 31.823 -0.236 0.000 0.670 39 V HN 0.400 nan 8.190 nan 0.000 0.461 40 Y N 1.445 121.588 120.300 -0.262 0.000 2.128 40 Y HA -0.216 4.335 4.550 0.001 0.000 0.284 40 Y C 2.616 178.417 175.900 -0.165 0.000 1.154 40 Y CA 1.984 59.966 58.100 -0.197 0.000 1.149 40 Y CB -0.168 38.240 38.460 -0.086 0.000 0.976 40 Y HN 0.239 nan 8.280 nan 0.000 0.505 41 E N 0.266 120.363 120.200 -0.172 0.000 2.077 41 E HA -0.182 4.169 4.350 0.001 0.000 0.193 41 E C 2.382 178.714 176.600 -0.447 0.000 0.989 41 E CA 1.168 57.429 56.400 -0.231 0.000 0.800 41 E CB -0.698 28.994 29.700 -0.013 0.000 0.746 41 E HN 0.561 nan 8.360 nan 0.000 0.452 42 A N 0.740 123.093 122.820 -0.777 0.000 2.125 42 A HA -0.073 4.248 4.320 0.001 0.000 0.219 42 A C 1.971 179.138 177.584 -0.695 0.000 1.156 42 A CA 0.755 51.906 52.037 -1.477 0.000 0.671 42 A CB -0.294 17.917 19.000 -1.315 0.000 0.794 42 A HN 0.153 nan 8.150 nan 0.000 0.459 43 L N -1.236 119.730 121.223 -0.429 0.000 2.872 43 L HA 0.170 4.511 4.340 0.001 0.000 0.245 43 L C 1.756 178.481 176.870 -0.242 0.000 1.211 43 L CA 0.025 54.704 54.840 -0.269 0.000 1.013 43 L CB 0.037 41.974 42.059 -0.204 0.000 1.326 43 L HN 0.355 nan 8.230 nan 0.000 0.525 44 K N 0.990 121.234 120.400 -0.259 0.000 2.439 44 K HA -0.113 4.207 4.320 0.001 0.000 0.197 44 K C 0.881 177.420 176.600 -0.102 0.000 1.041 44 K CA 1.129 57.289 56.287 -0.211 0.000 0.970 44 K CB 0.308 32.695 32.500 -0.188 0.000 0.773 44 K HN 0.342 nan 8.250 nan 0.000 0.479 45 D N 0.189 120.550 120.400 -0.064 0.000 2.463 45 D HA 0.001 4.641 4.640 0.001 0.000 0.224 45 D C 0.070 176.352 176.300 -0.030 0.000 1.174 45 D CA -0.426 53.561 54.000 -0.022 0.000 0.829 45 D CB -0.173 40.641 40.800 0.025 0.000 0.993 45 D HN 0.038 nan 8.370 nan 0.000 0.497 46 I N 0.970 121.507 120.570 -0.055 0.000 2.519 46 I HA 0.218 4.389 4.170 0.001 0.000 0.287 46 I C -0.600 175.497 176.117 -0.032 0.000 1.047 46 I CA -0.878 60.394 61.300 -0.048 0.000 1.381 46 I CB 1.162 39.122 38.000 -0.067 0.000 1.417 46 I HN -0.034 nan 8.210 nan 0.000 0.540 47 L N 7.855 129.065 121.223 -0.021 0.000 2.289 47 L HA 0.492 4.832 4.340 0.001 0.000 0.285 47 L C -0.746 176.123 176.870 -0.003 0.000 1.049 47 L CA -0.037 54.797 54.840 -0.010 0.000 0.804 47 L CB 0.773 42.830 42.059 -0.004 0.000 1.195 47 L HN 0.494 nan 8.230 nan 0.000 0.428 48 L N 3.256 124.481 121.223 0.004 0.000 2.469 48 L HA 0.502 4.843 4.340 0.001 0.000 0.253 48 L C 0.029 176.922 176.870 0.038 0.000 1.143 48 L CA -0.535 54.318 54.840 0.021 0.000 0.804 48 L CB 0.848 42.912 42.059 0.009 0.000 1.214 48 L HN 0.618 nan 8.230 nan 0.000 0.476 49 E N 0.822 121.066 120.200 0.074 0.000 2.224 49 E HA 0.162 4.513 4.350 0.001 0.000 0.265 49 E C -1.181 175.498 176.600 0.132 0.000 0.878 49 E CA -0.627 55.822 56.400 0.081 0.000 0.759 49 E CB 1.749 31.491 29.700 0.070 0.000 1.164 49 E HN 0.534 nan 8.360 nan 0.000 0.414 50 E N 4.029 124.289 120.200 0.098 0.000 2.344 50 E HA 0.107 4.458 4.350 0.001 0.000 0.270 50 E C -1.043 175.632 176.600 0.126 0.000 1.021 50 E CA 0.306 56.777 56.400 0.118 0.000 0.887 50 E CB 0.639 30.371 29.700 0.052 0.000 0.997 50 E HN 0.322 nan 8.360 nan 0.000 0.429 51 K N 3.327 123.841 120.400 0.191 0.000 2.502 51 K HA 0.210 4.530 4.320 0.001 0.000 0.257 51 K C -1.159 175.499 176.600 0.098 0.000 0.938 51 K CA -0.792 55.557 56.287 0.103 0.000 0.819 51 K CB 2.008 34.527 32.500 0.032 0.000 1.333 51 K HN 0.454 nan 8.250 nan 0.000 0.434 52 E N 2.383 122.601 120.200 0.031 0.000 2.229 52 E HA 0.281 4.632 4.350 0.001 0.000 0.283 52 E C -0.611 176.007 176.600 0.031 0.000 1.030 52 E CA -0.645 55.772 56.400 0.027 0.000 0.836 52 E CB 1.037 30.736 29.700 -0.001 0.000 1.068 52 E HN 0.426 nan 8.360 nan 0.000 0.401 53 V N 1.690 121.661 119.914 0.094 0.000 3.145 53 V HA 0.721 4.841 4.120 0.001 0.000 0.311 53 V C -0.905 175.258 176.094 0.115 0.000 1.238 53 V CA -1.170 61.184 62.300 0.090 0.000 1.066 53 V CB 1.823 33.733 31.823 0.144 0.000 1.144 53 V HN 0.591 nan 8.190 nan 0.000 0.465 54 R N 1.187 121.751 120.500 0.107 0.000 2.494 54 R HA 0.774 5.115 4.340 0.001 0.000 0.305 54 R C -0.231 176.156 176.300 0.144 0.000 0.959 54 R CA 0.566 56.726 56.100 0.101 0.000 0.864 54 R CB 1.233 31.570 30.300 0.062 0.000 1.159 54 R HN 1.302 nan 8.270 nan 0.000 0.446 55 T N 0.498 115.145 114.554 0.155 0.000 2.905 55 T HA 0.311 4.661 4.350 0.001 0.000 0.283 55 T C 1.029 175.839 174.700 0.183 0.000 1.031 55 T CA -0.663 61.568 62.100 0.217 0.000 1.002 55 T CB 0.521 69.553 68.868 0.273 0.000 1.200 55 T HN 0.746 nan 8.240 nan 0.000 0.560 56 W N 1.336 122.667 121.300 0.053 0.000 2.468 56 W HA 0.084 4.745 4.660 0.001 0.000 0.262 56 W C 0.782 177.325 176.519 0.041 0.000 1.241 56 W CA 0.581 57.949 57.345 0.038 0.000 1.232 56 W CB -1.104 28.373 29.460 0.029 0.000 1.124 56 W HN 0.679 nan 8.180 nan 0.000 0.597 57 I N -1.076 119.100 120.570 -0.657 0.000 3.531 57 I HA 0.741 4.911 4.170 0.001 0.000 0.341 57 I C 0.540 176.484 176.117 -0.288 0.000 1.550 57 I CA 0.011 60.923 61.300 -0.646 0.000 1.087 57 I CB -0.006 37.380 38.000 -1.024 0.000 1.408 57 I HN 0.034 nan 8.210 nan 0.000 0.484 58 G N 2.140 110.855 108.800 -0.141 0.000 2.610 58 G HA2 -0.216 3.744 3.960 0.001 0.000 0.304 58 G HA3 -0.216 3.744 3.960 0.001 0.000 0.304 58 G C -0.926 173.964 174.900 -0.016 0.000 1.309 58 G CA -0.656 44.404 45.100 -0.067 0.000 0.906 58 G HN 0.584 nan 8.290 nan 0.000 0.521 59 N N 1.075 119.768 118.700 -0.011 0.000 2.518 59 N HA 0.530 5.271 4.740 0.001 0.000 0.266 59 N C 0.114 175.621 175.510 -0.005 0.000 1.196 59 N CA 0.122 53.177 53.050 0.009 0.000 0.947 59 N CB 0.639 39.122 38.487 -0.007 0.000 1.098 59 N HN 0.542 nan 8.380 nan 0.000 0.450 60 K N 1.510 121.918 120.400 0.013 0.000 2.548 60 K HA 0.446 4.766 4.320 0.001 0.000 0.282 60 K C -0.997 175.475 176.600 -0.213 0.000 1.006 60 K CA -0.726 55.489 56.287 -0.120 0.000 0.892 60 K CB 1.967 34.445 32.500 -0.037 0.000 1.499 60 K HN 0.446 nan 8.250 nan 0.000 0.433 61 R N 0.701 120.893 120.500 -0.513 0.000 2.534 61 R HA 0.633 4.973 4.340 0.001 0.000 0.301 61 R C -0.917 174.956 176.300 -0.713 0.000 0.961 61 R CA -0.538 55.343 56.100 -0.363 0.000 0.871 61 R CB 1.003 31.184 30.300 -0.199 0.000 1.170 61 R HN 0.356 nan 8.270 nan 0.000 0.446 62 F N -0.041 120.022 119.950 0.189 0.000 2.643 62 F HA 0.354 4.882 4.527 0.001 0.000 0.314 62 F C 0.042 175.874 175.800 0.054 0.000 1.096 62 F CA -1.157 56.890 58.000 0.078 0.000 0.953 62 F CB 1.423 40.417 39.000 -0.011 0.000 1.345 62 F HN 0.264 nan 8.300 nan 0.000 0.468 63 N N 0.860 119.587 118.700 0.045 0.000 2.499 63 N HA 0.367 5.108 4.740 0.001 0.000 0.281 63 N C -1.504 173.839 175.510 -0.278 0.000 1.098 63 N CA -0.122 52.924 53.050 -0.007 0.000 0.979 63 N CB 1.009 39.491 38.487 -0.009 0.000 1.121 63 N HN 0.451 nan 8.380 nan 0.000 0.466 64 Y N -0.046 120.295 120.300 0.068 0.000 2.609 64 Y HA 0.416 4.967 4.550 0.001 0.000 0.342 64 Y C -0.174 175.739 175.900 0.022 0.000 1.058 64 Y CA -1.116 57.012 58.100 0.047 0.000 1.055 64 Y CB 1.294 39.784 38.460 0.050 0.000 1.292 64 Y HN 0.279 nan 8.280 nan 0.000 0.476 65 L N 2.494 123.818 121.223 0.168 0.000 2.312 65 L HA 0.485 4.825 4.340 0.001 0.000 0.281 65 L C -0.447 176.467 176.870 0.073 0.000 1.070 65 L CA -0.426 54.461 54.840 0.078 0.000 0.805 65 L CB 0.695 42.776 42.059 0.036 0.000 1.174 65 L HN 0.531 nan 8.230 nan 0.000 0.434 66 N N 4.391 123.110 118.700 0.032 0.000 2.895 66 N HA 0.044 4.785 4.740 0.001 0.000 0.277 66 N C 0.563 176.061 175.510 -0.020 0.000 1.185 66 N CA 0.046 53.102 53.050 0.010 0.000 1.106 66 N CB 0.449 38.935 38.487 -0.001 0.000 1.422 66 N HN 0.744 nan 8.380 nan 0.000 0.521 67 E N 0.911 121.104 120.200 -0.012 0.000 2.169 67 E HA -0.261 4.090 4.350 0.001 0.000 0.202 67 E C 0.694 177.252 176.600 -0.070 0.000 1.016 67 E CA 1.499 57.876 56.400 -0.038 0.000 0.817 67 E CB 0.177 29.872 29.700 -0.008 0.000 0.736 67 E HN 0.497 nan 8.360 nan 0.000 0.462 68 E N 0.400 120.570 120.200 -0.049 0.000 2.268 68 E HA -0.129 4.222 4.350 0.001 0.000 0.195 68 E C 1.480 178.034 176.600 -0.078 0.000 0.995 68 E CA 0.572 56.939 56.400 -0.056 0.000 0.836 68 E CB 0.139 29.820 29.700 -0.033 0.000 0.763 68 E HN 0.155 nan 8.360 nan 0.000 0.491 69 E N -0.099 120.053 120.200 -0.079 0.000 2.511 69 E HA 0.029 4.380 4.350 0.001 0.000 0.196 69 E C 0.124 176.643 176.600 -0.135 0.000 1.066 69 E CA 0.320 56.668 56.400 -0.086 0.000 0.871 69 E CB 0.214 29.877 29.700 -0.062 0.000 0.863 69 E HN 0.341 nan 8.360 nan 0.000 0.520 70 I N 1.016 121.467 120.570 -0.197 0.000 2.377 70 I HA 0.186 4.357 4.170 0.001 0.000 0.293 70 I C -0.383 175.492 176.117 -0.403 0.000 0.987 70 I CA -0.797 60.304 61.300 -0.332 0.000 1.185 70 I CB 2.021 39.752 38.000 -0.448 0.000 1.341 70 I HN -0.357 nan 8.210 nan 0.000 0.455 71 V N 6.601 126.268 119.914 -0.411 0.000 2.443 71 V HA 0.363 4.483 4.120 0.001 0.000 0.293 71 V C -0.493 175.393 176.094 -0.347 0.000 1.021 71 V CA -0.563 61.538 62.300 -0.331 0.000 0.848 71 V CB 1.285 32.995 31.823 -0.188 0.000 0.998 71 V HN 0.345 nan 8.190 nan 0.000 0.424 72 F N 3.623 123.495 119.950 -0.129 0.000 2.384 72 F HA 0.593 5.121 4.527 0.001 0.000 0.338 72 F C 0.384 176.070 175.800 -0.191 0.000 1.103 72 F CA -0.769 57.147 58.000 -0.140 0.000 1.157 72 F CB 1.686 40.610 39.000 -0.127 0.000 1.167 72 F HN 0.160 nan 8.300 nan 0.000 0.529 73 V N 5.108 125.056 119.914 0.057 0.000 2.443 73 V HA 0.274 4.395 4.120 0.001 0.000 0.272 73 V C -2.395 173.692 176.094 -0.012 0.000 1.002 73 V CA -1.483 60.782 62.300 -0.058 0.000 0.840 73 V CB 1.336 33.125 31.823 -0.056 0.000 1.042 73 V HN 0.507 nan 8.190 nan 0.000 0.446 74 P HA 0.389 nan 4.420 nan 0.000 0.285 74 P C -0.529 176.812 177.300 0.069 0.000 1.259 74 P CA -0.403 62.719 63.100 0.037 0.000 0.794 74 P CB 1.767 33.489 31.700 0.036 0.000 0.940 75 I N 4.187 124.811 120.570 0.090 0.000 2.372 75 I HA 0.043 4.214 4.170 0.001 0.000 0.298 75 I C 0.988 177.172 176.117 0.111 0.000 1.137 75 I CA 0.017 61.381 61.300 0.107 0.000 1.314 75 I CB -0.662 37.400 38.000 0.104 0.000 1.444 75 I HN 0.150 nan 8.210 nan 0.000 0.541 76 L N 6.814 128.117 121.223 0.134 0.000 2.593 76 L HA -0.033 4.308 4.340 0.001 0.000 0.287 76 L C 1.495 178.423 176.870 0.096 0.000 1.243 76 L CA 0.413 55.318 54.840 0.108 0.000 0.890 76 L CB 0.024 42.148 42.059 0.108 0.000 1.134 76 L HN 0.649 nan 8.230 nan 0.000 0.502 77 R N 2.436 122.992 120.500 0.094 0.000 2.146 77 R HA 0.071 4.412 4.340 0.001 0.000 0.206 77 R C 2.167 178.582 176.300 0.192 0.000 1.049 77 R CA 0.860 57.028 56.100 0.113 0.000 1.029 77 R CB -0.147 30.248 30.300 0.158 0.000 0.949 77 R HN 0.833 nan 8.270 nan 0.000 0.471 78 A N 1.275 124.175 122.820 0.134 0.000 1.978 78 A HA -0.105 4.216 4.320 0.001 0.000 0.220 78 A C 2.311 179.860 177.584 -0.057 0.000 1.170 78 A CA 1.773 53.831 52.037 0.036 0.000 0.636 78 A CB -1.194 17.781 19.000 -0.041 0.000 0.810 78 A HN 0.449 nan 8.150 nan 0.000 0.448 79 G N -0.105 108.699 108.800 0.007 0.000 2.469 79 G HA2 -0.222 3.739 3.960 0.001 0.000 0.220 79 G HA3 -0.222 3.739 3.960 0.001 0.000 0.220 79 G C 1.437 176.352 174.900 0.026 0.000 1.136 79 G CA 1.232 46.341 45.100 0.015 0.000 0.759 79 G HN 0.516 nan 8.290 nan 0.000 0.562 80 L N 2.081 123.346 121.223 0.069 0.000 2.079 80 L HA -0.108 4.232 4.340 0.001 0.000 0.210 80 L C 3.096 180.026 176.870 0.100 0.000 1.081 80 L CA 2.421 57.317 54.840 0.092 0.000 0.752 80 L CB -0.636 41.465 42.059 0.069 0.000 0.896 80 L HN 0.360 nan 8.230 nan 0.000 0.433 81 S N -1.484 114.257 115.700 0.068 0.000 2.440 81 S HA -0.198 4.273 4.470 0.001 0.000 0.240 81 S C 1.729 176.358 174.600 0.049 0.000 1.014 81 S CA 1.278 59.482 58.200 0.005 0.000 0.980 81 S CB -0.904 62.185 63.200 -0.185 0.000 0.775 81 S HN 0.393 nan 8.310 nan 0.000 0.499 82 F N 0.579 120.530 119.950 0.002 0.000 2.698 82 F HA 0.414 4.941 4.527 0.001 0.000 0.295 82 F C 1.795 177.516 175.800 -0.131 0.000 1.124 82 F CA -1.153 56.809 58.000 -0.063 0.000 1.426 82 F CB -0.869 38.078 39.000 -0.089 0.000 1.120 82 F HN 0.211 nan 8.300 nan 0.000 0.583 83 L N 0.623 121.892 121.223 0.076 0.000 1.970 83 L HA -0.194 4.147 4.340 0.001 0.000 0.212 83 L C 2.358 179.182 176.870 -0.077 0.000 1.071 83 L CA 1.991 56.796 54.840 -0.058 0.000 0.751 83 L CB -0.842 41.224 42.059 0.012 0.000 0.889 83 L HN -0.038 nan 8.230 nan 0.000 0.432 84 E N -0.106 120.100 120.200 0.009 0.000 2.097 84 E HA -0.208 4.142 4.350 0.001 0.000 0.196 84 E C 2.101 178.708 176.600 0.011 0.000 1.000 84 E CA 1.351 57.764 56.400 0.021 0.000 0.804 84 E CB -0.918 28.813 29.700 0.053 0.000 0.740 84 E HN 0.672 nan 8.360 nan 0.000 0.454 85 G N 1.005 109.820 108.800 0.025 0.000 2.418 85 G HA2 -0.182 3.778 3.960 0.001 0.000 0.217 85 G HA3 -0.182 3.778 3.960 0.001 0.000 0.217 85 G C 1.758 176.586 174.900 -0.120 0.000 1.158 85 G CA 1.321 46.460 45.100 0.066 0.000 0.771 85 G HN 0.411 nan 8.290 nan 0.000 0.545 86 A N 0.535 123.155 122.820 -0.335 0.000 1.933 86 A HA 0.129 4.450 4.320 0.001 0.000 0.218 86 A C 2.377 179.646 177.584 -0.525 0.000 1.175 86 A CA 1.117 52.719 52.037 -0.724 0.000 0.628 86 A CB -0.352 17.766 19.000 -1.470 0.000 0.814 86 A HN 0.354 nan 8.150 nan 0.000 0.444 87 L N -0.801 120.254 121.223 -0.279 0.000 2.291 87 L HA -0.184 4.157 4.340 0.001 0.000 0.214 87 L C 2.691 179.568 176.870 0.011 0.000 1.120 87 L CA 0.898 55.734 54.840 -0.006 0.000 0.799 87 L CB -0.466 41.615 42.059 0.036 0.000 0.925 87 L HN 0.498 nan 8.230 nan 0.000 0.446 88 Q N -0.371 119.416 119.800 -0.021 0.000 2.167 88 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 88 Q C 2.398 178.352 176.000 -0.077 0.000 0.970 88 Q CA 1.768 57.606 55.803 0.059 0.000 0.855 88 Q CB -0.127 28.795 28.738 0.308 0.000 0.911 88 Q HN 0.609 nan 8.270 nan 0.000 0.438 89 V N -2.552 117.144 119.914 -0.362 0.000 2.379 89 V HA 0.000 4.121 4.120 0.001 0.000 0.245 89 V C 1.081 177.128 176.094 -0.079 0.000 1.044 89 V CA 0.698 62.764 62.300 -0.390 0.000 1.036 89 V CB 0.025 31.536 31.823 -0.521 0.000 0.664 89 V HN 0.024 nan 8.190 nan 0.000 0.453 90 V N 1.506 121.446 119.914 0.042 0.000 2.380 90 V HA 0.383 4.504 4.120 0.001 0.000 0.268 90 V C -1.778 174.394 176.094 0.131 0.000 1.008 90 V CA -0.891 61.467 62.300 0.096 0.000 0.823 90 V CB 0.790 32.670 31.823 0.096 0.000 1.053 90 V HN 0.261 nan 8.190 nan 0.000 0.446 91 P HA -0.085 nan 4.420 nan 0.000 0.216 91 P C 0.971 178.313 177.300 0.069 0.000 1.150 91 P CA 1.291 64.436 63.100 0.076 0.000 0.837 91 P CB 0.200 31.934 31.700 0.058 0.000 0.786 92 N N -0.975 117.752 118.700 0.046 0.000 2.276 92 N HA 0.182 4.923 4.740 0.001 0.000 0.212 92 N C 0.317 175.827 175.510 0.000 0.000 1.127 92 N CA -0.049 53.017 53.050 0.026 0.000 0.834 92 N CB 0.186 38.682 38.487 0.014 0.000 1.014 92 N HN 0.067 nan 8.380 nan 0.000 0.491 93 A N 1.069 123.885 122.820 -0.005 0.000 2.386 93 A HA 0.226 4.547 4.320 0.001 0.000 0.248 93 A C 0.768 178.321 177.584 -0.052 0.000 1.082 93 A CA -0.093 51.880 52.037 -0.108 0.000 0.789 93 A CB 0.850 19.671 19.000 -0.299 0.000 1.025 93 A HN -0.040 nan 8.150 nan 0.000 0.490 94 K N -0.165 120.175 120.400 -0.101 0.000 2.118 94 K HA 0.561 4.882 4.320 0.001 0.000 0.240 94 K C -0.686 175.882 176.600 -0.052 0.000 1.035 94 K CA -0.322 55.935 56.287 -0.050 0.000 0.899 94 K CB 0.924 33.385 32.500 -0.064 0.000 1.085 94 K HN 0.381 nan 8.250 nan 0.000 0.498 95 V N 0.066 119.951 119.914 -0.048 0.000 2.668 95 V HA 0.440 4.560 4.120 0.001 0.000 0.304 95 V C 0.100 175.970 176.094 -0.372 0.000 1.071 95 V CA -1.084 61.103 62.300 -0.188 0.000 0.894 95 V CB 1.948 33.664 31.823 -0.179 0.000 1.008 95 V HN 0.873 nan 8.190 nan 0.000 0.425 96 G N 2.771 111.291 108.800 -0.466 0.000 2.417 96 G HA2 0.787 4.748 3.960 0.001 0.000 0.334 96 G HA3 0.787 4.748 3.960 0.001 0.000 0.334 96 G C -1.485 173.043 174.900 -0.620 0.000 1.150 96 G CA -0.439 44.443 45.100 -0.363 0.000 0.923 96 G HN 0.389 nan 8.290 nan 0.000 0.485 97 F N 0.204 120.177 119.950 0.039 0.000 2.518 97 F HA 0.518 5.045 4.527 0.001 0.000 0.323 97 F C -0.089 175.767 175.800 0.092 0.000 1.129 97 F CA -0.815 57.247 58.000 0.104 0.000 0.920 97 F CB 2.304 41.431 39.000 0.211 0.000 1.160 97 F HN 0.050 nan 8.300 nan 0.000 0.440 98 L N 2.956 124.333 121.223 0.256 0.000 2.343 98 L HA 0.603 4.943 4.340 0.001 0.000 0.278 98 L C 0.300 177.328 176.870 0.262 0.000 0.996 98 L CA -0.782 54.179 54.840 0.203 0.000 0.831 98 L CB 1.890 44.014 42.059 0.108 0.000 1.232 98 L HN 0.857 nan 8.230 nan 0.000 0.413 99 G N 5.409 114.414 108.800 0.341 0.000 2.457 99 G HA2 0.608 4.568 3.960 0.001 0.000 0.316 99 G HA3 0.608 4.568 3.960 0.001 0.000 0.316 99 G C -0.417 174.645 174.900 0.269 0.000 1.030 99 G CA -0.142 45.139 45.100 0.302 0.000 1.073 99 G HN 0.435 nan 8.290 nan 0.000 0.430 100 I N 1.200 121.893 120.570 0.205 0.000 2.646 100 I HA 0.573 4.744 4.170 0.001 0.000 0.299 100 I C -0.186 176.032 176.117 0.168 0.000 1.036 100 I CA -0.984 60.438 61.300 0.204 0.000 1.074 100 I CB 2.836 40.923 38.000 0.145 0.000 1.258 100 I HN 0.289 nan 8.210 nan 0.000 0.430 101 K N 4.724 125.241 120.400 0.194 0.000 2.535 101 K HA 0.428 4.749 4.320 0.001 0.000 0.251 101 K C -1.166 175.518 176.600 0.141 0.000 0.942 101 K CA -0.787 55.580 56.287 0.134 0.000 0.798 101 K CB 2.410 34.952 32.500 0.069 0.000 1.267 101 K HN 0.581 nan 8.250 nan 0.000 0.434 102 R N 2.702 123.261 120.500 0.099 0.000 2.390 102 R HA 0.112 4.452 4.340 0.001 0.000 0.291 102 R C -0.309 176.055 176.300 0.106 0.000 1.070 102 R CA -0.367 55.781 56.100 0.080 0.000 1.014 102 R CB 0.645 30.989 30.300 0.072 0.000 1.007 102 R HN 0.559 nan 8.270 nan 0.000 0.466 103 N N 3.688 122.455 118.700 0.112 0.000 2.415 103 N HA -0.044 4.697 4.740 0.001 0.000 0.250 103 N C 0.021 175.584 175.510 0.089 0.000 1.127 103 N CA 0.023 53.154 53.050 0.136 0.000 0.945 103 N CB 0.984 39.586 38.487 0.192 0.000 1.196 103 N HN 0.581 nan 8.380 nan 0.000 0.499 104 E N 2.086 122.338 120.200 0.087 0.000 2.393 104 E HA -0.177 4.174 4.350 0.001 0.000 0.201 104 E C 0.646 177.273 176.600 0.045 0.000 1.025 104 E CA 0.966 57.413 56.400 0.077 0.000 0.856 104 E CB 0.406 30.166 29.700 0.101 0.000 0.771 104 E HN 0.667 nan 8.360 nan 0.000 0.526 105 E N -0.472 119.757 120.200 0.049 0.000 2.065 105 E HA -0.028 4.322 4.350 0.001 0.000 0.191 105 E C 2.146 178.762 176.600 0.028 0.000 0.960 105 E CA 1.562 57.982 56.400 0.034 0.000 0.824 105 E CB -0.271 29.454 29.700 0.041 0.000 0.793 105 E HN 0.380 nan 8.360 nan 0.000 0.459 106 T N -1.237 113.344 114.554 0.046 0.000 3.081 106 T HA 0.112 4.462 4.350 0.001 0.000 0.255 106 T C 1.355 176.070 174.700 0.025 0.000 1.113 106 T CA 0.141 62.265 62.100 0.041 0.000 1.082 106 T CB 0.042 68.952 68.868 0.069 0.000 0.939 106 T HN 0.193 nan 8.240 nan 0.000 0.506 107 L N -0.265 120.973 121.223 0.025 0.000 4.496 107 L HA -0.172 4.169 4.340 0.001 0.000 0.419 107 L C -0.067 176.802 176.870 -0.001 0.000 1.139 107 L CA 0.540 55.386 54.840 0.010 0.000 0.975 107 L CB -2.052 40.002 42.059 -0.009 0.000 2.099 107 L HN 0.521 nan 8.230 nan 0.000 0.818 108 E N -0.239 119.955 120.200 -0.010 0.000 2.283 108 E HA 0.570 4.921 4.350 0.001 0.000 0.267 108 E C -0.027 176.454 176.600 -0.199 0.000 1.045 108 E CA -0.351 55.993 56.400 -0.094 0.000 0.884 108 E CB 1.452 31.098 29.700 -0.090 0.000 1.106 108 E HN 0.074 nan 8.360 nan 0.000 0.408 109 S N 0.827 116.346 115.700 -0.302 0.000 2.532 109 S HA 0.435 4.906 4.470 0.001 0.000 0.301 109 S C -0.916 173.402 174.600 -0.470 0.000 1.083 109 S CA -0.842 57.205 58.200 -0.256 0.000 1.025 109 S CB 0.847 64.010 63.200 -0.062 0.000 1.056 109 S HN 0.359 nan 8.310 nan 0.000 0.494 110 H N 0.948 120.110 119.070 0.154 0.000 2.690 110 H HA 0.472 5.029 4.556 0.001 0.000 0.368 110 H C -0.746 174.677 175.328 0.158 0.000 1.150 110 H CA -0.609 55.511 56.048 0.121 0.000 1.174 110 H CB 1.288 31.128 29.762 0.130 0.000 1.684 110 H HN 0.423 nan 8.280 nan 0.000 0.538 111 I N 2.530 123.185 120.570 0.142 0.000 2.325 111 I HA 0.025 4.196 4.170 0.001 0.000 0.291 111 I C -0.005 176.116 176.117 0.007 0.000 1.019 111 I CA -0.082 61.294 61.300 0.127 0.000 1.302 111 I CB 0.626 38.669 38.000 0.070 0.000 1.401 111 I HN 0.551 nan 8.210 nan 0.000 0.485 112 Y N 5.299 125.688 120.300 0.148 0.000 2.445 112 Y HA 0.233 4.784 4.550 0.001 0.000 0.247 112 Y C -0.325 175.708 175.900 0.222 0.000 1.129 112 Y CA -0.320 57.869 58.100 0.148 0.000 1.251 112 Y CB 0.536 39.071 38.460 0.124 0.000 1.176 112 Y HN 0.477 nan 8.280 nan 0.000 0.522 113 Y N -0.257 120.144 120.300 0.169 0.000 2.390 113 Y HA 0.551 5.102 4.550 0.001 0.000 0.324 113 Y C -1.178 174.785 175.900 0.105 0.000 1.151 113 Y CA -1.358 56.814 58.100 0.119 0.000 1.053 113 Y CB 1.773 40.301 38.460 0.114 0.000 1.277 113 Y HN -0.281 nan 8.280 nan 0.000 0.432 114 S N 5.477 120.917 115.700 -0.433 0.000 2.776 114 S HA 0.586 5.057 4.470 0.001 0.000 0.284 114 S C -1.560 172.792 174.600 -0.414 0.000 1.160 114 S CA -0.578 57.446 58.200 -0.294 0.000 1.051 114 S CB 0.490 63.623 63.200 -0.110 0.000 1.037 114 S HN 0.664 nan 8.310 nan 0.000 0.485 115 R N 4.592 124.903 120.500 -0.315 0.000 2.585 115 R HA 0.499 4.840 4.340 0.001 0.000 0.278 115 R C -1.247 175.075 176.300 0.036 0.000 1.663 115 R CA -0.177 55.830 56.100 -0.155 0.000 1.592 115 R CB 0.115 30.338 30.300 -0.129 0.000 1.200 115 R HN 0.599 nan 8.270 nan 0.000 0.611 116 L N 3.457 124.651 121.223 -0.049 0.000 2.343 116 L HA 0.664 5.005 4.340 0.001 0.000 0.275 116 L C -1.472 175.360 176.870 -0.063 0.000 1.056 116 L CA -1.864 52.927 54.840 -0.082 0.000 0.804 116 L CB 1.153 43.076 42.059 -0.227 0.000 1.203 116 L HN 0.361 nan 8.230 nan 0.000 0.440 117 P HA 0.149 nan 4.420 nan 0.000 0.284 117 P C -0.948 176.323 177.300 -0.047 0.000 1.292 117 P CA -0.735 62.350 63.100 -0.026 0.000 0.800 117 P CB 0.737 32.427 31.700 -0.017 0.000 1.188 118 E N 0.016 120.209 120.200 -0.013 0.000 2.406 118 E HA 0.037 4.388 4.350 0.001 0.000 0.258 118 E C 0.486 177.076 176.600 -0.015 0.000 1.043 118 E CA -0.023 56.382 56.400 0.008 0.000 0.929 118 E CB -0.200 29.510 29.700 0.017 0.000 0.969 118 E HN 0.307 nan 8.360 nan 0.000 0.462 119 L N 4.238 125.457 121.223 -0.008 0.000 2.513 119 L HA 0.128 4.469 4.340 0.001 0.000 0.222 119 L C 1.171 178.049 176.870 0.013 0.000 1.096 119 L CA -0.157 54.670 54.840 -0.022 0.000 0.857 119 L CB -0.155 41.871 42.059 -0.054 0.000 1.026 119 L HN 0.441 nan 8.230 nan 0.000 0.469 120 K N 1.393 121.820 120.400 0.046 0.000 2.466 120 K HA 0.066 4.387 4.320 0.001 0.000 0.278 120 K C 1.120 177.727 176.600 0.011 0.000 1.048 120 K CA 0.995 57.304 56.287 0.036 0.000 1.088 120 K CB 0.114 32.636 32.500 0.038 0.000 0.884 120 K HN 0.267 nan 8.250 nan 0.000 0.478 121 G N 3.159 111.963 108.800 0.006 0.000 2.179 121 G HA2 -0.286 3.675 3.960 0.001 0.000 0.260 121 G HA3 -0.286 3.675 3.960 0.001 0.000 0.260 121 G C -0.131 174.759 174.900 -0.017 0.000 0.977 121 G CA 0.494 45.592 45.100 -0.004 0.000 0.641 121 G HN 0.598 nan 8.290 nan 0.000 0.533 122 K N -0.418 119.966 120.400 -0.027 0.000 2.210 122 K HA 0.719 5.040 4.320 0.001 0.000 0.236 122 K C 0.117 176.681 176.600 -0.060 0.000 1.016 122 K CA -0.945 55.312 56.287 -0.051 0.000 0.913 122 K CB 1.377 33.836 32.500 -0.068 0.000 1.141 122 K HN 0.139 nan 8.250 nan 0.000 0.462 123 I N 2.279 122.795 120.570 -0.089 0.000 2.297 123 I HA 0.128 4.299 4.170 0.001 0.000 0.291 123 I C -0.441 175.595 176.117 -0.136 0.000 1.033 123 I CA -0.796 60.447 61.300 -0.095 0.000 1.253 123 I CB 1.171 39.109 38.000 -0.104 0.000 1.396 123 I HN 0.119 nan 8.210 nan 0.000 0.476 124 V N 7.410 127.266 119.914 -0.097 0.000 2.567 124 V HA 0.338 4.458 4.120 0.001 0.000 0.289 124 V C 0.119 176.172 176.094 -0.069 0.000 1.049 124 V CA -0.585 61.654 62.300 -0.101 0.000 0.969 124 V CB 1.889 33.671 31.823 -0.069 0.000 0.995 124 V HN 0.404 nan 8.190 nan 0.000 0.471 125 V N 5.505 125.391 119.914 -0.047 0.000 2.357 125 V HA 0.381 4.502 4.120 0.001 0.000 0.281 125 V C -0.128 176.020 176.094 0.090 0.000 1.015 125 V CA -0.546 61.781 62.300 0.045 0.000 0.827 125 V CB 1.321 33.235 31.823 0.151 0.000 1.018 125 V HN 0.596 nan 8.190 nan 0.000 0.432 126 I N 5.488 126.079 120.570 0.035 0.000 2.634 126 I HA 0.262 4.433 4.170 0.001 0.000 0.284 126 I C 0.007 176.137 176.117 0.021 0.000 1.124 126 I CA 0.155 61.475 61.300 0.033 0.000 1.417 126 I CB 0.796 38.817 38.000 0.034 0.000 1.396 126 I HN 0.417 nan 8.210 nan 0.000 0.571 127 L N 5.643 126.910 121.223 0.074 0.000 2.343 127 L HA 0.516 4.856 4.340 0.001 0.000 0.278 127 L C -0.738 176.259 176.870 0.211 0.000 0.996 127 L CA -0.346 54.592 54.840 0.162 0.000 0.831 127 L CB 1.727 43.891 42.059 0.175 0.000 1.232 127 L HN 0.468 nan 8.230 nan 0.000 0.413 128 D N 3.804 124.383 120.400 0.300 0.000 2.548 128 D HA 0.221 4.862 4.640 0.001 0.000 0.214 128 D C -2.153 174.364 176.300 0.362 0.000 1.345 128 D CA -1.224 52.931 54.000 0.258 0.000 0.945 128 D CB 3.154 44.130 40.800 0.293 0.000 1.499 128 D HN 0.035 nan 8.370 nan 0.000 0.579 129 P HA -0.130 nan 4.420 nan 0.000 0.217 129 P C 0.325 177.747 177.300 0.203 0.000 1.162 129 P CA 1.665 64.778 63.100 0.020 0.000 0.901 129 P CB 0.276 31.834 31.700 -0.236 0.000 0.793 130 M N -2.058 117.620 119.600 0.130 0.000 2.598 130 M HA 0.416 4.896 4.480 0.001 0.000 0.317 130 M C -0.828 175.483 176.300 0.018 0.000 1.179 130 M CA -0.936 54.415 55.300 0.086 0.000 0.936 130 M CB 2.281 34.905 32.600 0.041 0.000 1.713 130 M HN -0.330 nan 8.290 nan 0.000 0.460 131 L N 1.826 122.997 121.223 -0.087 0.000 2.417 131 L HA 0.590 4.931 4.340 0.001 0.000 0.259 131 L C -0.035 176.792 176.870 -0.073 0.000 1.023 131 L CA 0.132 54.864 54.840 -0.180 0.000 0.901 131 L CB 0.608 42.404 42.059 -0.439 0.000 1.227 131 L HN 0.895 nan 8.230 nan 0.000 0.454 132 A N 1.937 124.743 122.820 -0.022 0.000 2.712 132 A HA 0.132 4.453 4.320 0.001 0.000 0.211 132 A C 1.731 179.314 177.584 -0.001 0.000 1.877 132 A CA 1.120 53.161 52.037 0.007 0.000 0.686 132 A CB -0.750 18.277 19.000 0.045 0.000 1.308 132 A HN 0.659 nan 8.150 nan 0.000 0.498 133 T N -3.617 110.941 114.554 0.006 0.000 2.995 133 T HA 0.340 4.691 4.350 0.001 0.000 0.269 133 T C 1.414 176.118 174.700 0.007 0.000 1.091 133 T CA 1.521 63.623 62.100 0.003 0.000 1.128 133 T CB -0.107 68.762 68.868 0.002 0.000 0.891 133 T HN 2.144 nan 8.240 nan 0.000 0.492 134 G N -0.026 108.775 108.800 0.002 0.000 2.175 134 G HA2 -0.167 3.794 3.960 0.001 0.000 0.244 134 G HA3 -0.167 3.794 3.960 0.001 0.000 0.244 134 G C 1.106 176.021 174.900 0.025 0.000 0.982 134 G CA 0.104 45.208 45.100 0.007 0.000 0.641 134 G HN 0.906 nan 8.290 nan 0.000 0.527 135 G N -0.043 108.768 108.800 0.019 0.000 2.446 135 G HA2 -0.046 3.915 3.960 0.001 0.000 0.217 135 G HA3 -0.046 3.915 3.960 0.001 0.000 0.217 135 G C 1.652 176.559 174.900 0.011 0.000 1.168 135 G CA 2.426 47.534 45.100 0.014 0.000 0.771 135 G HN 0.625 nan 8.290 nan 0.000 0.551 136 T N 0.901 115.464 114.554 0.016 0.000 2.708 136 T HA -0.114 4.237 4.350 0.001 0.000 0.266 136 T C 2.245 176.959 174.700 0.023 0.000 1.037 136 T CA 1.221 63.338 62.100 0.027 0.000 1.146 136 T CB -0.238 68.659 68.868 0.048 0.000 0.865 136 T HN 0.126 nan 8.240 nan 0.000 0.435 137 L N 1.269 122.503 121.223 0.018 0.000 2.083 137 L HA 0.024 4.365 4.340 0.001 0.000 0.209 137 L C 2.361 179.182 176.870 -0.081 0.000 1.083 137 L CA 1.818 56.655 54.840 -0.004 0.000 0.752 137 L CB -0.590 41.473 42.059 0.006 0.000 0.899 137 L HN 0.267 nan 8.230 nan 0.000 0.433 138 E N -1.050 119.133 120.200 -0.028 0.000 2.077 138 E HA -0.178 4.172 4.350 0.001 0.000 0.193 138 E C 2.009 178.604 176.600 -0.008 0.000 0.989 138 E CA 1.570 57.973 56.400 0.005 0.000 0.800 138 E CB 0.045 29.851 29.700 0.177 0.000 0.746 138 E HN 0.423 nan 8.360 nan 0.000 0.452 139 V N 0.902 120.822 119.914 0.011 0.000 2.548 139 V HA -0.172 3.948 4.120 0.001 0.000 0.249 139 V C 2.299 178.394 176.094 0.002 0.000 1.055 139 V CA 1.456 63.769 62.300 0.020 0.000 1.065 139 V CB -0.493 31.340 31.823 0.018 0.000 0.681 139 V HN 0.365 nan 8.190 nan 0.000 0.462 140 A N 0.307 123.114 122.820 -0.022 0.000 1.855 140 A HA -0.101 4.219 4.320 0.001 0.000 0.215 140 A C 2.209 179.751 177.584 -0.071 0.000 1.191 140 A CA 1.604 53.627 52.037 -0.024 0.000 0.613 140 A CB -0.518 18.476 19.000 -0.010 0.000 0.829 140 A HN 0.466 nan 8.150 nan 0.000 0.442 141 L N -0.955 120.161 121.223 -0.178 0.000 2.012 141 L HA -0.223 4.118 4.340 0.001 0.000 0.210 141 L C 2.790 179.586 176.870 -0.124 0.000 1.073 141 L CA 1.900 56.577 54.840 -0.273 0.000 0.748 141 L CB -0.582 41.015 42.059 -0.770 0.000 0.891 141 L HN 0.465 nan 8.230 nan 0.000 0.431 142 R N 0.452 120.917 120.500 -0.059 0.000 2.113 142 R HA -0.283 4.058 4.340 0.001 0.000 0.244 142 R C 2.237 178.578 176.300 0.069 0.000 1.142 142 R CA 2.306 58.452 56.100 0.077 0.000 0.953 142 R CB -0.164 30.198 30.300 0.104 0.000 0.860 142 R HN 0.266 nan 8.270 nan 0.000 0.438 143 E N 0.109 120.337 120.200 0.047 0.000 2.208 143 E HA -0.091 4.259 4.350 0.001 0.000 0.193 143 E C 1.738 178.399 176.600 0.101 0.000 0.988 143 E CA 1.213 57.656 56.400 0.072 0.000 0.828 143 E CB 0.013 29.739 29.700 0.043 0.000 0.763 143 E HN 0.518 nan 8.360 nan 0.000 0.478 144 I N -0.373 120.225 120.570 0.047 0.000 2.628 144 I HA -0.108 4.063 4.170 0.001 0.000 0.255 144 I C 1.563 177.740 176.117 0.100 0.000 1.119 144 I CA 0.103 61.425 61.300 0.037 0.000 1.448 144 I CB -0.077 37.904 38.000 -0.031 0.000 1.133 144 I HN 0.125 nan 8.210 nan 0.000 0.438 145 L N 1.312 122.578 121.223 0.073 0.000 2.349 145 L HA -0.171 4.170 4.340 0.001 0.000 0.220 145 L C 2.212 179.142 176.870 0.100 0.000 1.130 145 L CA 1.662 56.554 54.840 0.086 0.000 0.791 145 L CB -1.163 40.957 42.059 0.103 0.000 0.918 145 L HN 0.324 nan 8.230 nan 0.000 0.444 146 K N -0.768 119.707 120.400 0.124 0.000 2.211 146 K HA -0.134 4.187 4.320 0.001 0.000 0.203 146 K C 1.298 177.884 176.600 -0.023 0.000 1.050 146 K CA 0.839 57.157 56.287 0.051 0.000 0.945 146 K CB -0.068 32.448 32.500 0.026 0.000 0.732 146 K HN 0.388 nan 8.250 nan 0.000 0.451 147 H N 0.129 119.202 119.070 0.005 0.000 2.555 147 H HA 0.189 4.745 4.556 0.001 0.000 0.283 147 H C -0.313 175.014 175.328 -0.000 0.000 1.037 147 H CA -0.107 55.941 56.048 -0.001 0.000 1.169 147 H CB 0.163 29.920 29.762 -0.007 0.000 1.375 147 H HN -0.048 nan 8.280 nan 0.000 0.582 148 S N 0.697 116.448 115.700 0.084 0.000 3.572 148 S HA -0.117 4.354 4.470 0.001 0.000 0.394 148 S C -2.446 172.184 174.600 0.051 0.000 0.923 148 S CA -0.251 57.981 58.200 0.053 0.000 1.291 148 S CB -0.985 62.232 63.200 0.029 0.000 0.914 148 S HN 0.397 nan 8.310 nan 0.000 0.545 149 P HA 0.185 nan 4.420 nan 0.000 0.272 149 P C 1.079 178.389 177.300 0.017 0.000 1.223 149 P CA -0.636 62.479 63.100 0.025 0.000 0.784 149 P CB 0.524 32.232 31.700 0.014 0.000 0.923 150 L N 1.453 122.678 121.223 0.003 0.000 2.109 150 L HA 0.120 4.460 4.340 0.001 0.000 0.207 150 L C 0.501 177.375 176.870 0.007 0.000 1.086 150 L CA 1.931 56.773 54.840 0.003 0.000 0.760 150 L CB -0.483 41.570 42.059 -0.009 0.000 0.910 150 L HN 0.324 nan 8.230 nan 0.000 0.437 151 K N -1.194 119.207 120.400 0.002 0.000 2.569 151 K HA 0.451 4.771 4.320 0.001 0.000 0.259 151 K C -1.966 174.638 176.600 0.007 0.000 0.932 151 K CA -0.607 55.687 56.287 0.012 0.000 0.833 151 K CB 1.793 34.299 32.500 0.009 0.000 1.340 151 K HN -0.248 nan 8.250 nan 0.000 0.429 152 V N 3.902 123.830 119.914 0.023 0.000 2.448 152 V HA 0.479 4.599 4.120 0.001 0.000 0.295 152 V C -0.601 175.523 176.094 0.050 0.000 1.025 152 V CA -0.739 61.572 62.300 0.018 0.000 0.859 152 V CB 1.530 33.357 31.823 0.006 0.000 0.988 152 V HN 0.685 nan 8.190 nan 0.000 0.431 153 K N 2.112 122.543 120.400 0.051 0.000 2.267 153 K HA 0.793 5.113 4.320 0.001 0.000 0.246 153 K C -0.742 175.909 176.600 0.086 0.000 0.954 153 K CA -0.551 55.805 56.287 0.116 0.000 0.824 153 K CB 2.236 34.789 32.500 0.088 0.000 1.167 153 K HN 0.611 nan 8.250 nan 0.000 0.431 154 S N 0.974 116.756 115.700 0.136 0.000 2.547 154 S HA 0.570 5.041 4.470 0.001 0.000 0.281 154 S C -1.452 173.083 174.600 -0.109 0.000 1.118 154 S CA -0.756 57.452 58.200 0.012 0.000 0.947 154 S CB 1.291 64.565 63.200 0.123 0.000 1.053 154 S HN 0.400 nan 8.310 nan 0.000 0.482 155 V N 2.857 122.535 119.914 -0.393 0.000 2.604 155 V HA 0.795 4.916 4.120 0.001 0.000 0.305 155 V C -1.156 174.552 176.094 -0.644 0.000 1.043 155 V CA -0.504 61.563 62.300 -0.387 0.000 0.888 155 V CB 1.675 33.316 31.823 -0.304 0.000 0.995 155 V HN 0.972 nan 8.190 nan 0.000 0.429 156 H N 2.726 121.883 119.070 0.145 0.000 3.016 156 H HA 0.698 5.255 4.556 0.001 0.000 0.362 156 H C 0.573 176.033 175.328 0.220 0.000 1.233 156 H CA -0.146 56.053 56.048 0.251 0.000 1.124 156 H CB 2.368 32.236 29.762 0.177 0.000 1.850 156 H HN 0.781 nan 8.280 nan 0.000 0.549 157 A N 1.723 124.807 122.820 0.440 0.000 1.903 157 A HA 0.170 4.490 4.320 0.001 0.000 0.213 157 A C 0.954 178.656 177.584 0.197 0.000 1.185 157 A CA 1.221 53.441 52.037 0.305 0.000 0.628 157 A CB -0.096 19.094 19.000 0.316 0.000 0.830 157 A HN 0.578 nan 8.150 nan 0.000 0.446 158 I N -5.492 115.187 120.570 0.181 0.000 2.865 158 I HA 0.816 4.986 4.170 0.001 0.000 0.302 158 I C -0.705 175.463 176.117 0.084 0.000 1.140 158 I CA -1.235 60.132 61.300 0.112 0.000 1.021 158 I CB 2.306 40.348 38.000 0.070 0.000 1.233 158 I HN 0.135 nan 8.210 nan 0.000 0.427 159 A N 2.931 125.780 122.820 0.049 0.000 2.539 159 A HA 0.936 5.256 4.320 0.001 0.000 0.296 159 A C -0.911 176.675 177.584 0.004 0.000 1.073 159 A CA -0.521 51.517 52.037 0.001 0.000 0.700 159 A CB 1.706 20.700 19.000 -0.010 0.000 1.296 159 A HN 1.272 nan 8.150 nan 0.000 0.405 160 A N 2.097 124.912 122.820 -0.009 0.000 2.305 160 A HA 0.736 5.057 4.320 0.001 0.000 0.322 160 A C -1.997 175.586 177.584 -0.003 0.000 1.187 160 A CA -1.768 50.270 52.037 0.000 0.000 0.825 160 A CB 0.502 19.504 19.000 0.003 0.000 1.164 160 A HN 0.461 nan 8.150 nan 0.000 0.498 161 P HA -0.204 nan 4.420 nan 0.000 0.216 161 P C 1.088 178.388 177.300 0.001 0.000 1.150 161 P CA 1.415 64.516 63.100 0.002 0.000 0.843 161 P CB 0.268 31.970 31.700 0.003 0.000 0.787 162 E N -0.548 119.652 120.200 -0.000 0.000 2.033 162 E HA -0.168 4.182 4.350 0.001 0.000 0.199 162 E C 2.360 178.961 176.600 0.002 0.000 1.011 162 E CA 1.989 58.389 56.400 -0.000 0.000 0.815 162 E CB -1.669 28.029 29.700 -0.002 0.000 0.755 162 E HN 0.280 nan 8.360 nan 0.000 0.451 163 G N 1.511 110.309 108.800 -0.003 0.000 2.402 163 G HA2 -0.188 3.772 3.960 0.001 0.000 0.216 163 G HA3 -0.188 3.772 3.960 0.001 0.000 0.216 163 G C 1.809 176.711 174.900 0.003 0.000 1.162 163 G CA 0.612 45.710 45.100 -0.004 0.000 0.777 163 G HN 0.137 nan 8.290 nan 0.000 0.539 164 L N -0.045 121.176 121.223 -0.004 0.000 2.127 164 L HA -0.098 4.243 4.340 0.001 0.000 0.211 164 L C 2.974 179.855 176.870 0.018 0.000 1.089 164 L CA 0.908 55.752 54.840 0.006 0.000 0.757 164 L CB -0.314 41.746 42.059 0.001 0.000 0.899 164 L HN 0.093 nan 8.230 nan 0.000 0.434 165 K N 0.735 121.143 120.400 0.014 0.000 1.965 165 K HA -0.174 4.147 4.320 0.001 0.000 0.214 165 K C 2.110 178.723 176.600 0.021 0.000 1.046 165 K CA 1.857 58.152 56.287 0.013 0.000 0.944 165 K CB -0.527 31.976 32.500 0.006 0.000 0.726 165 K HN 0.427 nan 8.250 nan 0.000 0.441 166 R N 0.957 121.473 120.500 0.027 0.000 2.083 166 R HA -0.102 4.239 4.340 0.001 0.000 0.237 166 R C 2.259 178.605 176.300 0.078 0.000 1.137 166 R CA 1.510 57.632 56.100 0.036 0.000 0.951 166 R CB -0.828 29.498 30.300 0.043 0.000 0.851 166 R HN 0.031 nan 8.270 nan 0.000 0.434 167 I N 1.863 122.508 120.570 0.125 0.000 2.091 167 I HA -0.274 3.896 4.170 0.001 0.000 0.239 167 I C 2.494 178.734 176.117 0.205 0.000 1.061 167 I CA 1.787 63.227 61.300 0.233 0.000 1.317 167 I CB -1.276 36.813 38.000 0.149 0.000 1.031 167 I HN 0.422 nan 8.210 nan 0.000 0.401 168 E N 0.174 120.437 120.200 0.106 0.000 2.409 168 E HA -0.230 4.120 4.350 0.001 0.000 0.198 168 E C 1.985 178.607 176.600 0.037 0.000 1.024 168 E CA 0.639 57.082 56.400 0.072 0.000 0.861 168 E CB 0.157 29.879 29.700 0.036 0.000 0.788 168 E HN 0.522 nan 8.360 nan 0.000 0.521 169 E N -0.240 119.969 120.200 0.016 0.000 2.166 169 E HA -0.046 4.305 4.350 0.001 0.000 0.192 169 E C 1.537 178.074 176.600 -0.104 0.000 0.967 169 E CA 0.369 56.750 56.400 -0.032 0.000 0.840 169 E CB 0.377 30.059 29.700 -0.029 0.000 0.795 169 E HN -0.109 nan 8.360 nan 0.000 0.470 170 K N -0.215 120.072 120.400 -0.189 0.000 2.358 170 K HA 0.126 4.447 4.320 0.001 0.000 0.197 170 K C -0.630 175.448 176.600 -0.870 0.000 1.025 170 K CA 0.077 56.056 56.287 -0.514 0.000 1.104 170 K CB 0.674 32.781 32.500 -0.655 0.000 0.855 170 K HN 0.069 nan 8.250 nan 0.000 0.531 171 F N 1.009 120.966 119.950 0.013 0.000 2.577 171 F HA 0.190 4.718 4.527 0.001 0.000 0.359 171 F C 1.023 176.832 175.800 0.015 0.000 1.535 171 F CA -0.814 57.196 58.000 0.018 0.000 1.093 171 F CB 0.548 39.564 39.000 0.027 0.000 1.613 171 F HN -0.167 nan 8.300 nan 0.000 0.558 172 K N 0.109 120.569 120.400 0.099 0.000 2.211 172 K HA -0.204 4.117 4.320 0.001 0.000 0.204 172 K C 1.184 177.827 176.600 0.073 0.000 1.047 172 K CA 2.109 58.435 56.287 0.066 0.000 0.935 172 K CB -0.222 32.292 32.500 0.023 0.000 0.728 172 K HN 0.640 nan 8.250 nan 0.000 0.452 173 E N 1.322 121.578 120.200 0.093 0.000 2.481 173 E HA 0.024 4.375 4.350 0.001 0.000 0.195 173 E C -0.143 176.509 176.600 0.087 0.000 1.047 173 E CA -0.077 56.370 56.400 0.078 0.000 0.867 173 E CB 0.160 29.906 29.700 0.076 0.000 0.858 173 E HN 0.013 nan 8.360 nan 0.000 0.513 174 V N 2.366 122.349 119.914 0.115 0.000 2.546 174 V HA 0.081 4.202 4.120 0.001 0.000 0.284 174 V C 0.111 176.251 176.094 0.077 0.000 1.050 174 V CA -0.303 62.056 62.300 0.098 0.000 0.981 174 V CB 1.260 33.145 31.823 0.103 0.000 0.990 174 V HN 0.185 nan 8.190 nan 0.000 0.474 175 E N 4.824 125.076 120.200 0.087 0.000 2.115 175 E HA 0.385 4.736 4.350 0.001 0.000 0.282 175 E C -0.971 175.680 176.600 0.084 0.000 0.987 175 E CA -0.539 55.896 56.400 0.060 0.000 0.797 175 E CB 1.322 31.126 29.700 0.174 0.000 1.086 175 E HN 0.395 nan 8.360 nan 0.000 0.397 176 I N 4.022 124.562 120.570 -0.050 0.000 2.321 176 I HA 0.286 4.457 4.170 0.001 0.000 0.291 176 I C -0.419 175.613 176.117 -0.142 0.000 0.998 176 I CA -0.504 60.820 61.300 0.039 0.000 1.227 176 I CB -0.088 37.953 38.000 0.068 0.000 1.368 176 I HN 0.403 nan 8.210 nan 0.000 0.466 177 F N 5.555 125.545 119.950 0.067 0.000 2.444 177 F HA 0.560 5.088 4.527 0.002 0.000 0.342 177 F C 0.181 176.031 175.800 0.083 0.000 1.121 177 F CA -0.754 57.269 58.000 0.038 0.000 0.997 177 F CB 1.883 40.869 39.000 -0.023 0.000 1.130 177 F HN 0.044 nan 8.300 nan 0.000 0.454 178 V N 2.530 122.568 119.914 0.207 0.000 2.588 178 V HA 0.406 4.527 4.120 0.001 0.000 0.304 178 V C 0.730 176.912 176.094 0.147 0.000 1.042 178 V CA -0.680 61.736 62.300 0.193 0.000 0.877 178 V CB 1.454 33.368 31.823 0.151 0.000 0.996 178 V HN 0.926 nan 8.190 nan 0.000 0.425 179 G N 3.079 111.963 108.800 0.140 0.000 2.418 179 G HA2 -0.112 3.849 3.960 0.001 0.000 0.217 179 G HA3 -0.112 3.849 3.960 0.001 0.000 0.217 179 G C 0.431 175.392 174.900 0.102 0.000 1.158 179 G CA 0.995 46.163 45.100 0.114 0.000 0.771 179 G HN 0.694 nan 8.290 nan 0.000 0.545 180 N N -1.416 117.342 118.700 0.097 0.000 2.521 180 N HA 0.298 5.039 4.740 0.001 0.000 0.269 180 N C -0.976 174.572 175.510 0.064 0.000 1.079 180 N CA -0.586 52.508 53.050 0.074 0.000 0.980 180 N CB 1.889 40.416 38.487 0.065 0.000 1.667 180 N HN 0.232 nan 8.380 nan 0.000 0.498 181 V N 0.527 120.471 119.914 0.050 0.000 2.408 181 V HA 0.580 4.701 4.120 0.001 0.000 0.267 181 V C 0.117 176.229 176.094 0.029 0.000 1.047 181 V CA -0.387 61.935 62.300 0.037 0.000 0.937 181 V CB 0.672 32.512 31.823 0.027 0.000 0.999 181 V HN 0.565 nan 8.190 nan 0.000 0.472 182 D N 3.433 123.848 120.400 0.026 0.000 2.414 182 D HA 0.251 4.891 4.640 0.001 0.000 0.259 182 D C 0.988 177.297 176.300 0.015 0.000 1.269 182 D CA -0.357 53.655 54.000 0.020 0.000 1.028 182 D CB 0.776 41.587 40.800 0.019 0.000 1.093 182 D HN 0.743 nan 8.370 nan 0.000 0.545 183 E N -0.245 119.962 120.200 0.012 0.000 1.993 183 E HA -0.042 4.309 4.350 0.001 0.000 0.198 183 E C 0.610 177.215 176.600 0.008 0.000 0.999 183 E CA 1.423 57.829 56.400 0.009 0.000 0.850 183 E CB 0.145 29.849 29.700 0.008 0.000 0.796 183 E HN 0.505 nan 8.360 nan 0.000 0.482 184 R N -1.926 118.579 120.500 0.009 0.000 3.015 184 R HA 0.619 4.959 4.340 0.001 0.000 0.258 184 R C -0.940 175.367 176.300 0.011 0.000 1.172 184 R CA -0.825 55.279 56.100 0.007 0.000 1.003 184 R CB 0.483 30.785 30.300 0.004 0.000 1.326 184 R HN 0.017 nan 8.270 nan 0.000 0.449 185 L N 1.422 122.648 121.223 0.005 0.000 2.330 185 L HA 0.478 4.818 4.340 0.001 0.000 0.271 185 L C -0.404 176.461 176.870 -0.009 0.000 1.013 185 L CA -1.146 53.696 54.840 0.004 0.000 0.816 185 L CB 1.810 43.864 42.059 -0.008 0.000 1.287 185 L HN 0.816 nan 8.230 nan 0.000 0.435 186 N N -0.669 118.022 118.700 -0.016 0.000 2.531 186 N HA 0.027 4.768 4.740 0.001 0.000 0.301 186 N C 0.269 175.734 175.510 -0.075 0.000 1.310 186 N CA -0.513 52.519 53.050 -0.030 0.000 0.949 186 N CB 0.139 38.626 38.487 -0.000 0.000 1.111 186 N HN 0.539 nan 8.380 nan 0.000 0.565 187 D N -1.758 118.597 120.400 -0.075 0.000 2.312 187 D HA -0.000 4.640 4.640 0.001 0.000 0.211 187 D C 0.522 176.728 176.300 -0.157 0.000 0.964 187 D CA 1.037 54.986 54.000 -0.086 0.000 0.877 187 D CB 0.140 40.910 40.800 -0.050 0.000 0.924 187 D HN 0.484 nan 8.370 nan 0.000 0.515 188 K N -1.237 118.987 120.400 -0.293 0.000 2.358 188 K HA 0.282 4.602 4.320 0.001 0.000 0.200 188 K C 0.762 176.933 176.600 -0.716 0.000 1.030 188 K CA 0.425 56.393 56.287 -0.532 0.000 1.097 188 K CB 1.089 33.130 32.500 -0.766 0.000 0.862 188 K HN 0.095 nan 8.250 nan 0.000 0.534 189 G N 1.610 110.149 108.800 -0.434 0.000 2.171 189 G HA2 -0.240 3.721 3.960 0.001 0.000 0.238 189 G HA3 -0.240 3.721 3.960 0.001 0.000 0.238 189 G C -0.702 174.128 174.900 -0.118 0.000 1.039 189 G CA -0.211 44.743 45.100 -0.243 0.000 0.759 189 G HN 0.148 nan 8.290 nan 0.000 0.501 190 Y N -0.435 119.866 120.300 0.003 0.000 2.360 190 Y HA 0.652 5.203 4.550 0.000 0.000 0.337 190 Y C 1.179 177.067 175.900 -0.020 0.000 1.039 190 Y CA -2.372 55.722 58.100 -0.009 0.000 1.109 190 Y CB 0.876 39.326 38.460 -0.017 0.000 1.201 190 Y HN 0.169 nan 8.280 nan 0.000 0.458 191 I N 4.792 125.447 120.570 0.142 0.000 2.648 191 I HA 0.058 4.228 4.170 0.001 0.000 0.284 191 I C -0.402 175.739 176.117 0.041 0.000 1.153 191 I CA 0.218 61.556 61.300 0.063 0.000 1.426 191 I CB 0.306 38.329 38.000 0.039 0.000 1.381 191 I HN 0.318 nan 8.210 nan 0.000 0.571 192 I N 8.522 129.108 120.570 0.026 0.000 2.465 192 I HA 0.260 4.431 4.170 0.001 0.000 0.291 192 I C -1.476 174.644 176.117 0.005 0.000 1.014 192 I CA -2.321 58.985 61.300 0.010 0.000 1.093 192 I CB 1.555 39.563 38.000 0.013 0.000 1.267 192 I HN 0.344 nan 8.210 nan 0.000 0.431 193 P HA -0.030 nan 4.420 nan 0.000 0.221 193 P C 0.827 178.107 177.300 -0.033 0.000 1.150 193 P CA 1.078 64.167 63.100 -0.019 0.000 0.800 193 P CB 0.918 32.608 31.700 -0.017 0.000 0.787 194 G N 0.879 109.668 108.800 -0.018 0.000 2.578 194 G HA2 -0.279 3.682 3.960 0.001 0.000 0.275 194 G HA3 -0.279 3.682 3.960 0.001 0.000 0.275 194 G C 0.277 175.147 174.900 -0.050 0.000 1.271 194 G CA 0.265 45.350 45.100 -0.024 0.000 0.941 194 G HN 0.336 nan 8.290 nan 0.000 0.564 195 L N 1.216 122.397 121.223 -0.069 0.000 3.259 195 L HA 0.510 4.851 4.340 0.001 0.000 0.292 195 L C 1.676 178.463 176.870 -0.139 0.000 1.219 195 L CA 0.523 55.310 54.840 -0.088 0.000 1.035 195 L CB -0.046 41.976 42.059 -0.062 0.000 1.424 195 L HN 2.080 nan 8.230 nan 0.000 0.603 196 G N 2.191 110.870 108.800 -0.203 0.000 2.547 196 G HA2 -0.329 3.632 3.960 0.001 0.000 0.271 196 G HA3 -0.329 3.632 3.960 0.001 0.000 0.271 196 G C -0.188 174.592 174.900 -0.200 0.000 1.209 196 G CA 0.257 45.163 45.100 -0.325 0.000 0.959 196 G HN 0.483 nan 8.290 nan 0.000 0.563 197 D N 1.558 121.907 120.400 -0.085 0.000 2.741 197 D HA 0.314 4.955 4.640 0.001 0.000 0.233 197 D C 1.795 178.068 176.300 -0.044 0.000 1.160 197 D CA 0.134 54.109 54.000 -0.040 0.000 1.003 197 D CB -0.425 40.394 40.800 0.032 0.000 1.064 197 D HN 0.699 nan 8.370 nan 0.000 0.503 198 I N -0.591 119.935 120.570 -0.074 0.000 2.236 198 I HA -0.133 4.037 4.170 0.001 0.000 0.249 198 I C 2.397 178.437 176.117 -0.128 0.000 1.102 198 I CA 1.506 62.742 61.300 -0.107 0.000 1.365 198 I CB -1.292 36.638 38.000 -0.117 0.000 1.051 198 I HN 0.221 nan 8.210 nan 0.000 0.420 199 G N 0.681 109.441 108.800 -0.067 0.000 2.476 199 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 199 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 199 G C 1.336 176.217 174.900 -0.033 0.000 1.164 199 G CA 1.408 46.496 45.100 -0.019 0.000 0.768 199 G HN 0.444 nan 8.290 nan 0.000 0.560 200 D N -0.024 120.357 120.400 -0.031 0.000 2.194 200 D HA 0.024 4.665 4.640 0.001 0.000 0.204 200 D C 2.712 178.971 176.300 -0.069 0.000 0.964 200 D CA 0.258 54.242 54.000 -0.027 0.000 0.846 200 D CB -0.186 40.601 40.800 -0.022 0.000 0.962 200 D HN 0.253 nan 8.370 nan 0.000 0.490 201 R N 0.112 120.558 120.500 -0.090 0.000 2.120 201 R HA -0.026 4.315 4.340 0.001 0.000 0.234 201 R C 2.301 178.488 176.300 -0.187 0.000 1.123 201 R CA 0.626 56.662 56.100 -0.106 0.000 0.975 201 R CB -0.167 30.075 30.300 -0.096 0.000 0.866 201 R HN 0.224 nan 8.270 nan 0.000 0.446 202 L N -1.271 119.752 121.223 -0.334 0.000 2.049 202 L HA -0.098 4.243 4.340 0.001 0.000 0.203 202 L C 1.204 177.681 176.870 -0.655 0.000 1.074 202 L CA 1.188 55.635 54.840 -0.656 0.000 0.749 202 L CB 0.015 41.383 42.059 -1.153 0.000 0.907 202 L HN 0.176 nan 8.230 nan 0.000 0.439 203 Y N -1.971 118.309 120.300 -0.033 0.000 2.500 203 Y HA 0.510 5.061 4.550 0.001 0.000 0.246 203 Y C 0.773 176.656 175.900 -0.029 0.000 1.146 203 Y CA -0.030 58.052 58.100 -0.030 0.000 1.230 203 Y CB 0.008 38.450 38.460 -0.031 0.000 1.214 203 Y HN 0.027 nan 8.280 nan 0.000 0.526 204 A N -0.446 122.410 122.820 0.059 0.000 3.659 204 A HA 0.807 5.128 4.320 0.001 0.000 0.176 204 A C -1.206 176.374 177.584 -0.005 0.000 0.815 204 A CA -0.317 51.738 52.037 0.030 0.000 1.012 204 A CB 0.409 19.424 19.000 0.026 0.000 1.677 204 A HN -0.205 nan 8.150 nan 0.000 0.746 205 V N 1.208 121.112 119.914 -0.018 0.000 2.443 205 V HA 0.516 4.636 4.120 0.001 0.000 0.293 205 V C 0.227 176.294 176.094 -0.045 0.000 1.021 205 V CA -0.412 61.870 62.300 -0.030 0.000 0.848 205 V CB 1.081 32.886 31.823 -0.031 0.000 0.998 205 V HN 0.819 nan 8.190 nan 0.000 0.424 206 S N 3.263 118.939 115.700 -0.040 0.000 2.572 206 S HA 0.199 4.670 4.470 0.001 0.000 0.279 206 S C 1.063 175.600 174.600 -0.105 0.000 1.341 206 S CA 0.024 58.201 58.200 -0.039 0.000 1.043 206 S CB 1.451 64.663 63.200 0.020 0.000 0.887 206 S HN 1.064 nan 8.310 nan 0.000 0.516 207 V N 2.518 122.278 119.914 -0.255 0.000 3.649 207 V HA 0.369 4.489 4.120 0.001 0.000 0.275 207 V C -0.207 175.560 176.094 -0.545 0.000 1.281 207 V CA 0.047 62.088 62.300 -0.431 0.000 1.143 207 V CB -1.800 29.675 31.823 -0.579 0.000 0.892 207 V HN 0.730 nan 8.190 nan 0.000 0.441 208 Y N 0.000 120.268 120.300 -0.053 0.000 2.660 208 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 208 Y CA 0.000 58.072 58.100 -0.047 0.000 1.940 208 Y CB 0.000 38.422 38.460 -0.063 0.000 1.050 208 Y HN 0.000 nan 8.280 nan 0.000 0.758