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 1ha7_1_F DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDA VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXXXAYTSRR MAACLRDMEI ILRYVTYAVF DATA SEQUENCE AGDASVLEDR CLNGLRETYL ALGTPGSSVA VGVGKMKEAA LAIVNDPAGI DATA SEQUENCE TPGDCSALAS EIASYFDRAC AAVS 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 0.000 176.055 176.300 -0.408 0.000 1.140 1 M CA 0.000 55.109 55.300 -0.319 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.111 0.000 1.302 2 F N 0.324 120.287 119.950 0.022 0.000 2.561 2 F HA 0.712 5.261 4.527 0.036 0.000 0.321 2 F C -0.541 175.278 175.800 0.031 0.000 1.065 2 F CA -0.317 57.701 58.000 0.029 0.000 0.934 2 F CB 1.855 40.870 39.000 0.025 0.000 1.215 2 F HN 0.812 nan 8.300 nan 0.000 0.471 3 D N 0.480 121.039 120.400 0.266 0.000 2.414 3 D HA 0.524 5.169 4.640 0.008 0.000 0.241 3 D C 0.611 176.954 176.300 0.072 0.000 1.008 3 D CA -0.646 53.440 54.000 0.143 0.000 1.001 3 D CB 1.214 42.105 40.800 0.153 0.000 1.277 3 D HN 0.531 nan 8.370 nan 0.000 0.538 4 A N -0.137 122.634 122.820 -0.082 0.000 1.927 4 A HA -0.190 4.135 4.320 0.008 0.000 0.220 4 A C 1.761 179.224 177.584 -0.203 0.000 1.185 4 A CA 1.432 53.345 52.037 -0.207 0.000 0.639 4 A CB -1.120 17.645 19.000 -0.392 0.000 0.820 4 A HN 0.544 nan 8.150 nan 0.000 0.451 5 F N 0.613 120.569 119.950 0.010 0.000 2.060 5 F HA -0.119 4.392 4.527 -0.027 0.000 0.295 5 F C 2.998 178.799 175.800 0.001 0.000 1.120 5 F CA 1.862 59.862 58.000 0.001 0.000 1.205 5 F CB -1.288 37.715 39.000 0.004 0.000 0.986 5 F HN 0.341 nan 8.300 nan 0.000 0.470 6 T N -1.845 112.856 114.554 0.246 0.000 2.962 6 T HA -0.172 4.183 4.350 0.008 0.000 0.270 6 T C 1.844 176.538 174.700 -0.009 0.000 1.088 6 T CA 1.275 63.483 62.100 0.180 0.000 1.127 6 T CB -0.273 68.775 68.868 0.301 0.000 0.883 6 T HN 0.019 nan 8.240 nan 0.000 0.493 7 K N 1.381 121.719 120.400 -0.103 0.000 2.025 7 K HA 0.070 4.395 4.320 0.008 0.000 0.207 7 K C 2.081 178.493 176.600 -0.312 0.000 1.049 7 K CA 1.297 57.327 56.287 -0.428 0.000 0.933 7 K CB -0.913 31.449 32.500 -0.229 0.000 0.714 7 K HN 0.308 nan 8.250 nan 0.000 0.438 8 V N 0.091 119.923 119.914 -0.137 0.000 2.548 8 V HA -0.153 3.972 4.120 0.008 0.000 0.249 8 V C 2.242 178.296 176.094 -0.068 0.000 1.055 8 V CA 1.341 63.588 62.300 -0.088 0.000 1.065 8 V CB -0.156 31.649 31.823 -0.030 0.000 0.681 8 V HN 0.110 nan 8.190 nan 0.000 0.462 9 V N 1.015 120.906 119.914 -0.039 0.000 2.307 9 V HA -0.233 3.892 4.120 0.008 0.000 0.245 9 V C 2.786 178.857 176.094 -0.039 0.000 1.045 9 V CA 2.370 64.663 62.300 -0.011 0.000 1.024 9 V CB -0.681 31.163 31.823 0.035 0.000 0.651 9 V HN 0.778 nan 8.190 nan 0.000 0.449 10 S N -0.077 115.566 115.700 -0.096 0.000 2.382 10 S HA -0.306 4.169 4.470 0.008 0.000 0.228 10 S C 1.874 176.419 174.600 -0.091 0.000 1.027 10 S CA 1.777 59.926 58.200 -0.085 0.000 0.991 10 S CB -0.504 62.590 63.200 -0.178 0.000 0.823 10 S HN 0.722 nan 8.310 nan 0.000 0.469 11 Q N 1.063 120.781 119.800 -0.137 0.000 2.119 11 Q HA 0.137 4.482 4.340 0.008 0.000 0.201 11 Q C 2.609 178.580 176.000 -0.049 0.000 0.972 11 Q CA 1.256 57.004 55.803 -0.092 0.000 0.847 11 Q CB -0.491 28.183 28.738 -0.106 0.000 0.903 11 Q HN 0.781 nan 8.270 nan 0.000 0.433 12 A N 1.273 124.068 122.820 -0.042 0.000 1.930 12 A HA -0.222 4.103 4.320 0.008 0.000 0.217 12 A C 1.696 179.273 177.584 -0.012 0.000 1.175 12 A CA 1.729 53.754 52.037 -0.021 0.000 0.627 12 A CB -0.473 18.519 19.000 -0.014 0.000 0.815 12 A HN 0.338 nan 8.150 nan 0.000 0.443 13 D N -0.966 119.429 120.400 -0.008 0.000 2.144 13 D HA -0.101 4.544 4.640 0.008 0.000 0.200 13 D C 1.826 178.128 176.300 0.003 0.000 0.978 13 D CA 1.779 55.780 54.000 0.003 0.000 0.833 13 D CB -0.181 40.627 40.800 0.014 0.000 0.961 13 D HN 0.313 nan 8.370 nan 0.000 0.470 14 T N -0.535 114.018 114.554 -0.001 0.000 2.849 14 T HA -0.083 4.272 4.350 0.008 0.000 0.270 14 T C 1.691 176.390 174.700 -0.000 0.000 1.066 14 T CA 0.894 62.995 62.100 0.002 0.000 1.130 14 T CB -0.068 68.799 68.868 -0.003 0.000 0.864 14 T HN 0.197 nan 8.240 nan 0.000 0.481 15 R N -0.155 120.342 120.500 -0.004 0.000 2.334 15 R HA 0.272 4.617 4.340 0.008 0.000 0.216 15 R C 1.577 177.876 176.300 -0.001 0.000 0.905 15 R CA 0.336 56.434 56.100 -0.004 0.000 1.064 15 R CB 0.408 30.703 30.300 -0.007 0.000 1.046 15 R HN 0.349 nan 8.270 nan 0.000 0.508 16 G N 2.097 110.897 108.800 0.000 0.000 2.249 16 G HA2 -0.310 3.655 3.960 0.008 0.000 0.273 16 G HA3 -0.310 3.655 3.960 0.008 0.000 0.273 16 G C -0.368 174.533 174.900 0.000 0.000 1.036 16 G CA 0.529 45.630 45.100 0.002 0.000 0.824 16 G HN 0.400 nan 8.290 nan 0.000 0.504 17 E N -0.909 119.290 120.200 -0.001 0.000 2.277 17 E HA 0.642 4.997 4.350 0.008 0.000 0.266 17 E C 0.482 177.081 176.600 -0.001 0.000 0.901 17 E CA -1.015 55.385 56.400 -0.001 0.000 0.782 17 E CB 1.173 30.872 29.700 -0.003 0.000 1.228 17 E HN 0.291 nan 8.360 nan 0.000 0.424 18 M N 1.843 121.443 119.600 -0.000 0.000 2.274 18 M HA 0.261 4.746 4.480 0.008 0.000 0.344 18 M C -0.108 176.193 176.300 0.001 0.000 1.161 18 M CA -0.527 54.773 55.300 0.001 0.000 1.126 18 M CB 0.571 33.172 32.600 0.001 0.000 1.522 18 M HN 0.286 nan 8.290 nan 0.000 0.461 19 L N 2.001 123.226 121.223 0.004 0.000 2.525 19 L HA -0.000 4.345 4.340 0.008 0.000 0.278 19 L C 0.869 177.742 176.870 0.005 0.000 1.218 19 L CA -0.133 54.711 54.840 0.006 0.000 0.878 19 L CB 0.177 42.245 42.059 0.015 0.000 1.127 19 L HN 0.858 nan 8.230 nan 0.000 0.492 20 S N 1.174 116.876 115.700 0.003 0.000 2.624 20 S HA 0.094 4.569 4.470 0.008 0.000 0.263 20 S C 1.058 175.661 174.600 0.005 0.000 1.287 20 S CA -0.475 57.727 58.200 0.002 0.000 0.990 20 S CB 1.315 64.515 63.200 -0.000 0.000 0.950 20 S HN 0.634 nan 8.310 nan 0.000 0.561 21 T N 1.434 115.990 114.554 0.004 0.000 2.867 21 T HA -0.013 4.342 4.350 0.008 0.000 0.268 21 T C 2.122 176.825 174.700 0.006 0.000 1.057 21 T CA 1.367 63.470 62.100 0.006 0.000 1.136 21 T CB -0.853 68.018 68.868 0.004 0.000 0.874 21 T HN 0.786 nan 8.240 nan 0.000 0.466 22 A N 1.456 124.278 122.820 0.003 0.000 1.902 22 A HA -0.184 4.141 4.320 0.008 0.000 0.217 22 A C 2.259 179.845 177.584 0.003 0.000 1.181 22 A CA 1.563 53.601 52.037 0.002 0.000 0.623 22 A CB -0.598 18.402 19.000 -0.001 0.000 0.818 22 A HN 0.542 nan 8.150 nan 0.000 0.443 23 Q N -0.617 119.185 119.800 0.004 0.000 2.119 23 Q HA -0.027 4.318 4.340 0.008 0.000 0.201 23 Q C 2.010 178.021 176.000 0.019 0.000 0.972 23 Q CA 1.379 57.185 55.803 0.005 0.000 0.847 23 Q CB -0.264 28.476 28.738 0.004 0.000 0.903 23 Q HN 0.736 nan 8.270 nan 0.000 0.433 24 I N 1.002 121.586 120.570 0.024 0.000 2.315 24 I HA -0.245 3.930 4.170 0.008 0.000 0.248 24 I C 1.459 177.598 176.117 0.036 0.000 1.117 24 I CA 0.875 62.197 61.300 0.038 0.000 1.404 24 I CB -0.243 37.775 38.000 0.029 0.000 1.071 24 I HN 0.163 nan 8.210 nan 0.000 0.419 25 D N 1.284 121.696 120.400 0.022 0.000 2.144 25 D HA -0.136 4.509 4.640 0.008 0.000 0.199 25 D C 2.274 178.583 176.300 0.015 0.000 0.984 25 D CA 1.492 55.503 54.000 0.017 0.000 0.834 25 D CB -0.138 40.667 40.800 0.010 0.000 0.955 25 D HN 0.329 nan 8.370 nan 0.000 0.465 26 A N 1.021 123.846 122.820 0.008 0.000 1.883 26 A HA -0.146 4.179 4.320 0.008 0.000 0.217 26 A C 2.410 179.991 177.584 -0.006 0.000 1.186 26 A CA 1.006 53.041 52.037 -0.004 0.000 0.624 26 A CB -0.862 18.131 19.000 -0.012 0.000 0.822 26 A HN 0.207 nan 8.150 nan 0.000 0.444 27 L N -0.519 120.713 121.223 0.014 0.000 2.131 27 L HA -0.144 4.201 4.340 0.008 0.000 0.210 27 L C 2.764 179.676 176.870 0.069 0.000 1.092 27 L CA 1.321 56.178 54.840 0.028 0.000 0.759 27 L CB -0.400 41.742 42.059 0.140 0.000 0.903 27 L HN 0.321 nan 8.230 nan 0.000 0.435 28 S N -0.687 115.054 115.700 0.068 0.000 2.402 28 S HA -0.227 4.248 4.470 0.008 0.000 0.229 28 S C 1.821 176.442 174.600 0.035 0.000 1.021 28 S CA 1.139 59.377 58.200 0.063 0.000 0.974 28 S CB -0.099 63.127 63.200 0.044 0.000 0.800 28 S HN 0.370 nan 8.310 nan 0.000 0.484 29 Q N 1.813 121.621 119.800 0.014 0.000 2.020 29 Q HA -0.060 4.285 4.340 0.008 0.000 0.202 29 Q C 2.068 178.062 176.000 -0.010 0.000 0.982 29 Q CA 1.824 57.627 55.803 0.000 0.000 0.838 29 Q CB -0.524 28.209 28.738 -0.009 0.000 0.899 29 Q HN 0.571 nan 8.270 nan 0.000 0.423 30 M N -0.800 118.782 119.600 -0.031 0.000 2.080 30 M HA -0.183 4.302 4.480 0.008 0.000 0.260 30 M C 1.790 178.070 176.300 -0.033 0.000 1.068 30 M CA 1.850 57.114 55.300 -0.060 0.000 1.109 30 M CB -0.155 32.359 32.600 -0.142 0.000 1.342 30 M HN 0.204 nan 8.290 nan 0.000 0.405 31 V N 1.141 121.063 119.914 0.013 0.000 2.392 31 V HA -0.276 3.849 4.120 0.008 0.000 0.249 31 V C 2.696 178.810 176.094 0.033 0.000 1.059 31 V CA 1.969 64.307 62.300 0.064 0.000 1.051 31 V CB -1.501 30.401 31.823 0.132 0.000 0.658 31 V HN 0.690 nan 8.190 nan 0.000 0.455 32 A N -0.670 122.163 122.820 0.022 0.000 2.015 32 A HA -0.150 4.175 4.320 0.008 0.000 0.219 32 A C 1.924 179.513 177.584 0.007 0.000 1.163 32 A CA 1.425 53.471 52.037 0.014 0.000 0.646 32 A CB -0.261 18.746 19.000 0.012 0.000 0.806 32 A HN 0.665 nan 8.150 nan 0.000 0.448 33 E N -0.077 120.123 120.200 0.000 0.000 2.548 33 E HA 0.025 4.380 4.350 0.008 0.000 0.206 33 E C 1.443 178.039 176.600 -0.007 0.000 1.005 33 E CA 0.441 56.840 56.400 -0.003 0.000 0.951 33 E CB 0.245 29.941 29.700 -0.006 0.000 1.035 33 E HN 0.712 nan 8.360 nan 0.000 0.470 34 S N 0.525 116.219 115.700 -0.010 0.000 2.440 34 S HA -0.203 4.272 4.470 0.008 0.000 0.238 34 S C 1.533 176.127 174.600 -0.010 0.000 1.010 34 S CA 1.093 59.279 58.200 -0.022 0.000 0.972 34 S CB -0.372 62.814 63.200 -0.023 0.000 0.774 34 S HN 0.294 nan 8.310 nan 0.000 0.501 35 N N 1.698 120.400 118.700 0.003 0.000 2.120 35 N HA -0.073 4.672 4.740 0.008 0.000 0.188 35 N C 1.821 177.342 175.510 0.019 0.000 1.024 35 N CA 1.374 54.432 53.050 0.013 0.000 0.852 35 N CB -0.150 38.346 38.487 0.015 0.000 1.003 35 N HN 0.510 nan 8.380 nan 0.000 0.424 36 K N 0.949 121.359 120.400 0.015 0.000 2.057 36 K HA -0.153 4.172 4.320 0.008 0.000 0.207 36 K C 2.131 178.749 176.600 0.030 0.000 1.049 36 K CA 0.854 57.154 56.287 0.021 0.000 0.931 36 K CB -0.140 32.370 32.500 0.016 0.000 0.714 36 K HN 0.153 nan 8.250 nan 0.000 0.440 37 R N 1.441 121.953 120.500 0.021 0.000 2.083 37 R HA -0.124 4.221 4.340 0.008 0.000 0.237 37 R C 2.165 178.498 176.300 0.055 0.000 1.137 37 R CA 1.306 57.425 56.100 0.031 0.000 0.951 37 R CB -0.265 30.032 30.300 -0.006 0.000 0.851 37 R HN 0.142 nan 8.270 nan 0.000 0.434 38 L N 0.472 121.721 121.223 0.043 0.000 2.141 38 L HA -0.149 4.196 4.340 0.008 0.000 0.209 38 L C 2.012 178.935 176.870 0.089 0.000 1.094 38 L CA 0.939 55.828 54.840 0.082 0.000 0.763 38 L CB -0.428 41.669 42.059 0.062 0.000 0.908 38 L HN 0.248 nan 8.230 nan 0.000 0.437 39 D N 0.333 120.772 120.400 0.064 0.000 2.117 39 D HA -0.131 4.514 4.640 0.008 0.000 0.198 39 D C 2.249 178.590 176.300 0.069 0.000 0.982 39 D CA 1.454 55.490 54.000 0.059 0.000 0.828 39 D CB 0.132 40.959 40.800 0.044 0.000 0.967 39 D HN 0.280 nan 8.370 nan 0.000 0.464 40 A N 0.892 123.756 122.820 0.074 0.000 1.873 40 A HA -0.191 4.134 4.320 0.008 0.000 0.218 40 A C 2.592 180.237 177.584 0.101 0.000 1.193 40 A CA 1.654 53.743 52.037 0.087 0.000 0.629 40 A CB -0.942 18.115 19.000 0.095 0.000 0.826 40 A HN 0.150 nan 8.150 nan 0.000 0.447 41 V N 1.065 121.052 119.914 0.122 0.000 2.287 41 V HA -0.327 3.798 4.120 0.008 0.000 0.248 41 V C 2.489 178.641 176.094 0.097 0.000 1.053 41 V CA 2.347 64.728 62.300 0.135 0.000 1.027 41 V CB -1.052 30.902 31.823 0.219 0.000 0.646 41 V HN 0.806 nan 8.190 nan 0.000 0.447 42 N N -0.083 118.672 118.700 0.091 0.000 2.084 42 N HA -0.203 4.542 4.740 0.008 0.000 0.190 42 N C 2.139 177.680 175.510 0.052 0.000 1.030 42 N CA 1.374 54.463 53.050 0.065 0.000 0.849 42 N CB -0.011 38.513 38.487 0.062 0.000 1.012 42 N HN 0.431 nan 8.380 nan 0.000 0.423 43 R N 0.372 120.905 120.500 0.056 0.000 2.081 43 R HA -0.040 4.305 4.340 0.008 0.000 0.235 43 R C 2.368 178.698 176.300 0.050 0.000 1.131 43 R CA 1.203 57.332 56.100 0.048 0.000 0.960 43 R CB -0.208 30.121 30.300 0.049 0.000 0.856 43 R HN 0.363 nan 8.270 nan 0.000 0.436 44 I N -0.103 120.506 120.570 0.065 0.000 2.286 44 I HA -0.201 3.974 4.170 0.008 0.000 0.245 44 I C 2.057 178.201 176.117 0.046 0.000 1.104 44 I CA 1.177 62.520 61.300 0.072 0.000 1.397 44 I CB -0.401 37.663 38.000 0.107 0.000 1.072 44 I HN 0.158 nan 8.210 nan 0.000 0.417 45 T N 0.251 114.826 114.554 0.034 0.000 2.708 45 T HA -0.143 4.212 4.350 0.008 0.000 0.266 45 T C 2.005 176.711 174.700 0.011 0.000 1.037 45 T CA 1.767 63.873 62.100 0.011 0.000 1.146 45 T CB -0.186 68.686 68.868 0.007 0.000 0.865 45 T HN 0.259 nan 8.240 nan 0.000 0.435 46 S N 1.658 117.369 115.700 0.019 0.000 2.500 46 S HA -0.028 4.447 4.470 0.008 0.000 0.239 46 S C 1.184 175.792 174.600 0.014 0.000 0.989 46 S CA 0.773 58.983 58.200 0.016 0.000 0.951 46 S CB -0.251 62.961 63.200 0.020 0.000 0.759 46 S HN 0.548 nan 8.310 nan 0.000 0.523 47 N N 0.047 118.758 118.700 0.018 0.000 2.291 47 N HA 0.422 5.167 4.740 0.008 0.000 0.244 47 N C 1.098 176.618 175.510 0.016 0.000 1.216 47 N CA 0.332 53.392 53.050 0.016 0.000 0.879 47 N CB 0.409 38.907 38.487 0.018 0.000 1.167 47 N HN 0.226 nan 8.380 nan 0.000 0.515 48 A N 0.238 123.066 122.820 0.013 0.000 1.892 48 A HA -0.188 4.137 4.320 0.008 0.000 0.218 48 A C 2.207 179.796 177.584 0.008 0.000 1.188 48 A CA 1.890 53.933 52.037 0.011 0.000 0.631 48 A CB -0.685 18.311 19.000 -0.006 0.000 0.822 48 A HN 0.271 nan 8.150 nan 0.000 0.447 49 S N -0.804 114.899 115.700 0.005 0.000 2.368 49 S HA -0.128 4.347 4.470 0.008 0.000 0.225 49 S C 2.070 176.673 174.600 0.004 0.000 1.030 49 S CA 1.781 59.984 58.200 0.005 0.000 0.999 49 S CB -0.523 62.680 63.200 0.005 0.000 0.844 49 S HN 0.715 nan 8.310 nan 0.000 0.459 50 T N 2.433 116.989 114.554 0.004 0.000 2.737 50 T HA 0.059 4.414 4.350 0.008 0.000 0.265 50 T C 1.748 176.445 174.700 -0.006 0.000 1.038 50 T CA 1.005 63.105 62.100 -0.001 0.000 1.144 50 T CB -0.366 68.502 68.868 0.000 0.000 0.866 50 T HN 0.293 nan 8.240 nan 0.000 0.434 51 I N 0.693 121.262 120.570 -0.000 0.000 2.208 51 I HA -0.167 4.008 4.170 0.008 0.000 0.245 51 I C 2.431 178.541 176.117 -0.010 0.000 1.097 51 I CA 0.973 62.271 61.300 -0.004 0.000 1.363 51 I CB -0.391 37.622 38.000 0.021 0.000 1.051 51 I HN 0.100 nan 8.210 nan 0.000 0.413 52 V N 0.747 120.661 119.914 -0.000 0.000 2.244 52 V HA -0.259 3.866 4.120 0.008 0.000 0.244 52 V C 2.649 178.727 176.094 -0.027 0.000 1.042 52 V CA 2.200 64.497 62.300 -0.005 0.000 1.006 52 V CB -0.781 31.048 31.823 0.010 0.000 0.641 52 V HN 0.592 nan 8.190 nan 0.000 0.446 53 S N 0.645 116.336 115.700 -0.014 0.000 2.359 53 S HA -0.297 4.178 4.470 0.008 0.000 0.224 53 S C 1.712 176.287 174.600 -0.042 0.000 1.035 53 S CA 2.212 60.403 58.200 -0.014 0.000 1.018 53 S CB -1.096 62.107 63.200 0.005 0.000 0.876 53 S HN 0.718 nan 8.310 nan 0.000 0.448 54 N N 2.119 120.794 118.700 -0.041 0.000 2.166 54 N HA 0.012 4.757 4.740 0.008 0.000 0.186 54 N C 2.042 177.498 175.510 -0.090 0.000 1.019 54 N CA 0.990 54.009 53.050 -0.052 0.000 0.856 54 N CB -0.387 38.076 38.487 -0.040 0.000 0.993 54 N HN 0.611 nan 8.380 nan 0.000 0.426 55 A N 1.110 123.869 122.820 -0.101 0.000 1.929 55 A HA 0.087 4.412 4.320 0.008 0.000 0.216 55 A C 2.304 179.745 177.584 -0.239 0.000 1.176 55 A CA 1.428 53.383 52.037 -0.136 0.000 0.628 55 A CB -0.582 18.355 19.000 -0.104 0.000 0.816 55 A HN 0.334 nan 8.150 nan 0.000 0.444 56 A N -0.124 122.530 122.820 -0.277 0.000 1.898 56 A HA -0.118 4.207 4.320 0.008 0.000 0.216 56 A C 2.232 179.349 177.584 -0.777 0.000 1.181 56 A CA 1.639 53.326 52.037 -0.584 0.000 0.620 56 A CB -0.468 18.333 19.000 -0.330 0.000 0.819 56 A HN 0.545 nan 8.150 nan 0.000 0.442 57 R N -0.417 119.903 120.500 -0.300 0.000 2.081 57 R HA -0.115 4.230 4.340 0.008 0.000 0.235 57 R C 2.431 178.655 176.300 -0.126 0.000 1.131 57 R CA 1.815 57.846 56.100 -0.115 0.000 0.960 57 R CB -0.336 29.954 30.300 -0.016 0.000 0.856 57 R HN 0.482 nan 8.270 nan 0.000 0.436 58 S N 0.190 115.798 115.700 -0.153 0.000 2.383 58 S HA -0.112 4.363 4.470 0.008 0.000 0.227 58 S C 1.863 176.385 174.600 -0.130 0.000 1.026 58 S CA 1.043 59.178 58.200 -0.107 0.000 0.981 58 S CB -0.256 62.887 63.200 -0.096 0.000 0.818 58 S HN 0.381 nan 8.310 nan 0.000 0.472 59 L N 0.851 121.919 121.223 -0.257 0.000 2.017 59 L HA 0.088 4.433 4.340 0.008 0.000 0.208 59 L C 1.794 178.608 176.870 -0.094 0.000 1.073 59 L CA 2.018 56.716 54.840 -0.236 0.000 0.745 59 L CB -1.073 40.755 42.059 -0.384 0.000 0.894 59 L HN 0.323 nan 8.230 nan 0.000 0.432 60 F N 0.158 120.106 119.950 -0.003 0.000 2.234 60 F HA 0.052 4.584 4.527 0.008 0.000 0.299 60 F C 2.569 178.369 175.800 0.000 0.000 1.087 60 F CA 0.645 58.645 58.000 0.000 0.000 1.340 60 F CB -1.745 37.258 39.000 0.006 0.000 1.031 60 F HN 0.206 nan 8.300 nan 0.000 0.500 61 A N -0.510 122.396 122.820 0.144 0.000 2.014 61 A HA -0.156 4.169 4.320 0.008 0.000 0.218 61 A C 2.204 179.820 177.584 0.054 0.000 1.163 61 A CA 1.529 53.616 52.037 0.084 0.000 0.652 61 A CB -0.669 18.358 19.000 0.046 0.000 0.808 61 A HN 0.417 nan 8.150 nan 0.000 0.449 62 E N -0.576 119.648 120.200 0.039 0.000 2.170 62 E HA -0.029 4.326 4.350 0.008 0.000 0.191 62 E C 0.363 176.985 176.600 0.037 0.000 0.981 62 E CA 0.395 56.807 56.400 0.022 0.000 0.830 62 E CB 0.081 29.778 29.700 -0.004 0.000 0.775 62 E HN 0.663 nan 8.360 nan 0.000 0.470 63 Q N 0.708 120.549 119.800 0.068 0.000 2.907 63 Q HA 0.171 4.516 4.340 0.008 0.000 0.262 63 Q C -2.141 173.918 176.000 0.098 0.000 0.997 63 Q CA -1.666 54.181 55.803 0.073 0.000 0.797 63 Q CB 1.666 30.449 28.738 0.076 0.000 1.228 63 Q HN 0.197 nan 8.270 nan 0.000 0.466 64 P HA -0.267 nan 4.420 nan 0.000 0.219 64 P C 1.240 178.554 177.300 0.024 0.000 1.146 64 P CA 1.283 64.415 63.100 0.052 0.000 0.808 64 P CB 0.312 32.031 31.700 0.032 0.000 0.779 65 Q N 0.379 120.191 119.800 0.020 0.000 2.234 65 Q HA -0.136 4.209 4.340 0.008 0.000 0.206 65 Q C 2.202 178.202 176.000 -0.001 0.000 0.980 65 Q CA 1.246 57.049 55.803 0.000 0.000 0.869 65 Q CB -1.520 27.220 28.738 0.003 0.000 0.912 65 Q HN 0.313 nan 8.270 nan 0.000 0.436 66 L N 0.973 122.211 121.223 0.025 0.000 2.127 66 L HA -0.099 4.246 4.340 0.008 0.000 0.211 66 L C 2.437 179.268 176.870 -0.066 0.000 1.089 66 L CA 1.418 56.267 54.840 0.015 0.000 0.757 66 L CB -0.460 41.669 42.059 0.115 0.000 0.899 66 L HN 0.326 nan 8.230 nan 0.000 0.434 67 I N -3.687 116.829 120.570 -0.089 0.000 4.018 67 I HA 0.340 4.515 4.170 0.008 0.000 0.337 67 I C 1.036 177.135 176.117 -0.030 0.000 1.327 67 I CA -0.517 60.717 61.300 -0.111 0.000 1.100 67 I CB -0.126 37.744 38.000 -0.217 0.000 1.025 67 I HN -0.060 nan 8.210 nan 0.000 0.396 68 A N 2.514 125.299 122.820 -0.059 0.000 2.445 68 A HA 0.453 4.778 4.320 0.008 0.000 0.242 68 A C -2.332 175.093 177.584 -0.264 0.000 1.075 68 A CA -0.985 50.980 52.037 -0.119 0.000 0.777 68 A CB -0.615 18.328 19.000 -0.095 0.000 1.013 68 A HN 0.121 nan 8.150 nan 0.000 0.493 69 P HA 0.215 nan 4.420 nan 0.000 0.262 69 P C 1.041 177.981 177.300 -0.600 0.000 1.182 69 P CA 2.055 64.442 63.100 -1.188 0.000 0.761 69 P CB 0.568 31.746 31.700 -0.870 0.000 0.795 70 G N 1.872 110.408 108.800 -0.441 0.000 2.217 70 G HA2 -0.168 3.797 3.960 0.008 0.000 0.246 70 G HA3 -0.168 3.797 3.960 0.008 0.000 0.246 70 G C 0.675 175.571 174.900 -0.006 0.000 0.990 70 G CA -0.157 44.889 45.100 -0.090 0.000 0.627 70 G HN 0.873 nan 8.290 nan 0.000 0.522 76 Y N 2.717 122.939 120.300 -0.130 0.000 2.336 76 Y HA 0.454 5.009 4.550 0.008 0.000 0.331 76 Y C 0.768 176.622 175.900 -0.078 0.000 1.211 76 Y CA 1.335 59.368 58.100 -0.111 0.000 1.346 76 Y CB 0.597 39.008 38.460 -0.082 0.000 1.271 76 Y HN 1.364 nan 8.280 nan 0.000 0.538 77 T N 1.058 114.963 114.554 -1.081 0.000 0.541 77 T HA -0.170 4.185 4.350 0.008 0.000 0.774 77 T C 0.444 174.929 174.700 -0.359 0.000 0.992 77 T CA -0.000 61.641 62.100 -0.765 0.000 4.077 77 T CB -1.645 66.930 68.868 -0.488 0.000 2.303 77 T HN 0.785 nan 8.240 nan 0.000 0.398 78 S N 1.303 116.850 115.700 -0.256 0.000 2.365 78 S HA -0.179 4.296 4.470 0.008 0.000 0.225 78 S C 2.032 176.569 174.600 -0.106 0.000 1.039 78 S CA 1.580 59.691 58.200 -0.147 0.000 1.033 78 S CB -0.435 62.702 63.200 -0.104 0.000 0.887 78 S HN 0.791 nan 8.310 nan 0.000 0.447 79 R N 0.903 121.343 120.500 -0.100 0.000 2.105 79 R HA -0.045 4.300 4.340 0.008 0.000 0.239 79 R C 2.407 178.677 176.300 -0.048 0.000 1.135 79 R CA 1.183 57.247 56.100 -0.061 0.000 0.967 79 R CB -0.077 30.192 30.300 -0.051 0.000 0.861 79 R HN 0.319 nan 8.270 nan 0.000 0.442 80 R N -0.363 120.093 120.500 -0.073 0.000 2.093 80 R HA -0.088 4.257 4.340 0.008 0.000 0.224 80 R C 2.253 178.531 176.300 -0.037 0.000 1.101 80 R CA 1.246 57.320 56.100 -0.044 0.000 0.979 80 R CB -0.320 29.950 30.300 -0.051 0.000 0.877 80 R HN 0.191 nan 8.270 nan 0.000 0.441 81 M N 1.176 120.730 119.600 -0.076 0.000 2.117 81 M HA -0.080 4.405 4.480 0.008 0.000 0.262 81 M C 2.090 178.398 176.300 0.014 0.000 1.065 81 M CA 1.748 57.013 55.300 -0.058 0.000 1.114 81 M CB -0.446 32.090 32.600 -0.107 0.000 1.361 81 M HN 0.093 nan 8.290 nan 0.000 0.408 82 A N -0.195 122.624 122.820 -0.002 0.000 1.902 82 A HA 0.062 4.387 4.320 0.008 0.000 0.217 82 A C 2.408 180.014 177.584 0.037 0.000 1.181 82 A CA 2.201 54.249 52.037 0.019 0.000 0.623 82 A CB -1.490 17.512 19.000 0.002 0.000 0.818 82 A HN 0.681 nan 8.150 nan 0.000 0.443 83 A N -1.135 121.705 122.820 0.034 0.000 1.933 83 A HA -0.190 4.135 4.320 0.008 0.000 0.218 83 A C 2.404 180.035 177.584 0.079 0.000 1.175 83 A CA 1.679 53.748 52.037 0.054 0.000 0.628 83 A CB -1.405 17.625 19.000 0.051 0.000 0.814 83 A HN 0.822 nan 8.150 nan 0.000 0.444 84 C N -0.295 119.055 119.300 0.083 0.000 2.436 84 C HA -0.062 4.403 4.460 0.008 0.000 0.277 84 C C 2.622 177.685 174.990 0.123 0.000 1.241 84 C CA 1.253 60.339 59.018 0.114 0.000 1.721 84 C CB -1.585 26.249 27.740 0.158 0.000 2.043 84 C HN 0.586 nan 8.230 nan 0.000 0.472 85 L N 0.697 121.996 121.223 0.126 0.000 2.079 85 L HA -0.145 4.200 4.340 0.008 0.000 0.210 85 L C 3.012 179.925 176.870 0.072 0.000 1.081 85 L CA 1.992 56.892 54.840 0.101 0.000 0.752 85 L CB -0.903 41.214 42.059 0.095 0.000 0.896 85 L HN 0.437 nan 8.230 nan 0.000 0.433 86 R N 0.344 120.885 120.500 0.069 0.000 2.096 86 R HA -0.180 4.165 4.340 0.008 0.000 0.235 86 R C 1.728 178.072 176.300 0.073 0.000 1.127 86 R CA 1.908 58.044 56.100 0.059 0.000 0.968 86 R CB -0.148 30.185 30.300 0.054 0.000 0.861 86 R HN 0.306 nan 8.270 nan 0.000 0.440 87 D N 0.217 120.676 120.400 0.098 0.000 2.144 87 D HA -0.157 4.488 4.640 0.008 0.000 0.199 87 D C 1.967 178.333 176.300 0.109 0.000 0.984 87 D CA 1.105 55.181 54.000 0.127 0.000 0.834 87 D CB -0.062 40.853 40.800 0.191 0.000 0.955 87 D HN 0.194 nan 8.370 nan 0.000 0.465 88 M N 0.265 119.918 119.600 0.088 0.000 2.080 88 M HA -0.141 4.344 4.480 0.008 0.000 0.260 88 M C 2.180 178.518 176.300 0.062 0.000 1.068 88 M CA 1.255 56.599 55.300 0.072 0.000 1.109 88 M CB -0.915 31.712 32.600 0.043 0.000 1.342 88 M HN 0.133 nan 8.290 nan 0.000 0.405 89 E N 0.570 120.797 120.200 0.045 0.000 2.072 89 E HA -0.150 4.205 4.350 0.008 0.000 0.191 89 E C 2.058 178.657 176.600 -0.002 0.000 0.985 89 E CA 0.922 57.332 56.400 0.016 0.000 0.801 89 E CB 0.018 29.724 29.700 0.008 0.000 0.750 89 E HN 0.451 nan 8.360 nan 0.000 0.452 90 I N 0.886 121.477 120.570 0.035 0.000 2.163 90 I HA -0.311 3.864 4.170 0.008 0.000 0.243 90 I C 2.412 178.591 176.117 0.102 0.000 1.085 90 I CA 1.109 62.449 61.300 0.067 0.000 1.347 90 I CB -0.235 37.842 38.000 0.128 0.000 1.044 90 I HN 0.230 nan 8.210 nan 0.000 0.408 91 I N 0.054 120.682 120.570 0.098 0.000 2.226 91 I HA -0.306 3.869 4.170 0.008 0.000 0.245 91 I C 2.522 178.644 176.117 0.008 0.000 1.100 91 I CA 1.146 62.498 61.300 0.085 0.000 1.374 91 I CB -0.270 37.790 38.000 0.101 0.000 1.057 91 I HN 0.249 nan 8.210 nan 0.000 0.413 92 L N 1.161 122.389 121.223 0.008 0.000 2.046 92 L HA -0.217 4.128 4.340 0.008 0.000 0.208 92 L C 2.652 179.419 176.870 -0.171 0.000 1.077 92 L CA 1.802 56.627 54.840 -0.026 0.000 0.747 92 L CB -0.686 41.399 42.059 0.044 0.000 0.896 92 L HN 0.104 nan 8.230 nan 0.000 0.432 93 R N -1.945 118.404 120.500 -0.251 0.000 2.083 93 R HA -0.241 4.104 4.340 0.008 0.000 0.237 93 R C 2.290 178.047 176.300 -0.905 0.000 1.137 93 R CA 2.062 57.825 56.100 -0.561 0.000 0.951 93 R CB -0.609 29.322 30.300 -0.615 0.000 0.851 93 R HN 0.402 nan 8.270 nan 0.000 0.434 94 Y N -0.195 119.786 120.300 -0.531 0.000 2.352 94 Y HA -0.140 4.413 4.550 0.006 0.000 0.292 94 Y C 2.198 177.917 175.900 -0.302 0.000 1.136 94 Y CA 1.109 58.958 58.100 -0.417 0.000 1.227 94 Y CB -0.015 38.332 38.460 -0.189 0.000 0.991 94 Y HN -0.073 nan 8.280 nan 0.000 0.545 95 V N -0.452 119.336 119.914 -0.210 0.000 2.358 95 V HA -0.279 3.845 4.120 0.008 0.000 0.246 95 V C 2.411 178.377 176.094 -0.214 0.000 1.047 95 V CA 2.309 64.437 62.300 -0.287 0.000 1.035 95 V CB -1.148 30.340 31.823 -0.559 0.000 0.658 95 V HN 0.603 nan 8.190 nan 0.000 0.452 96 T N -2.327 112.109 114.554 -0.197 0.000 2.833 96 T HA -0.243 4.112 4.350 0.008 0.000 0.269 96 T C 1.869 176.612 174.700 0.071 0.000 1.054 96 T CA 1.557 63.620 62.100 -0.061 0.000 1.135 96 T CB -0.532 68.288 68.868 -0.081 0.000 0.869 96 T HN 0.376 nan 8.240 nan 0.000 0.466 97 Y N 2.312 122.541 120.300 -0.119 0.000 2.145 97 Y HA 0.198 4.754 4.550 0.010 0.000 0.286 97 Y C 3.137 179.010 175.900 -0.044 0.000 1.145 97 Y CA 0.010 58.056 58.100 -0.092 0.000 1.148 97 Y CB -1.509 36.874 38.460 -0.127 0.000 0.981 97 Y HN 0.359 nan 8.280 nan 0.000 0.507 98 A N -0.371 122.432 122.820 -0.028 0.000 1.933 98 A HA -0.128 4.197 4.320 0.008 0.000 0.218 98 A C 2.518 179.949 177.584 -0.254 0.000 1.175 98 A CA 1.942 53.765 52.037 -0.357 0.000 0.628 98 A CB -1.135 17.264 19.000 -1.002 0.000 0.814 98 A HN 0.243 nan 8.150 nan 0.000 0.444 99 V N -1.323 118.564 119.914 -0.046 0.000 2.358 99 V HA -0.220 3.905 4.120 0.008 0.000 0.246 99 V C 2.253 178.458 176.094 0.185 0.000 1.047 99 V CA 2.031 64.450 62.300 0.198 0.000 1.035 99 V CB -0.956 30.992 31.823 0.210 0.000 0.658 99 V HN 0.645 nan 8.190 nan 0.000 0.452 100 F N 1.638 121.613 119.950 0.042 0.000 2.075 100 F HA -0.124 4.408 4.527 0.008 0.000 0.297 100 F C 2.273 178.087 175.800 0.023 0.000 1.113 100 F CA 1.701 59.725 58.000 0.040 0.000 1.218 100 F CB -0.414 38.614 39.000 0.048 0.000 0.984 100 F HN 0.065 nan 8.300 nan 0.000 0.472 101 A N -0.064 122.896 122.820 0.233 0.000 2.066 101 A HA 0.209 4.534 4.320 0.008 0.000 0.218 101 A C 1.850 179.430 177.584 -0.006 0.000 1.157 101 A CA 0.959 53.055 52.037 0.098 0.000 0.670 101 A CB -1.557 17.530 19.000 0.145 0.000 0.804 101 A HN 1.119 nan 8.150 nan 0.000 0.453 102 G N -0.884 107.929 108.800 0.022 0.000 2.246 102 G HA2 -0.172 3.793 3.960 0.008 0.000 0.273 102 G HA3 -0.172 3.793 3.960 0.008 0.000 0.273 102 G C -0.263 174.683 174.900 0.076 0.000 1.055 102 G CA 0.707 45.833 45.100 0.043 0.000 0.851 102 G HN 0.882 nan 8.290 nan 0.000 0.500 103 D N -2.150 118.296 120.400 0.076 0.000 2.836 103 D HA 0.622 5.267 4.640 0.008 0.000 0.215 103 D C 0.645 176.936 176.300 -0.015 0.000 1.255 103 D CA 0.382 54.438 54.000 0.093 0.000 0.822 103 D CB 0.485 41.347 40.800 0.102 0.000 1.656 103 D HN 0.558 nan 8.370 nan 0.000 0.511 104 A N 2.021 124.877 122.820 0.060 0.000 2.238 104 A HA 0.088 4.413 4.320 0.008 0.000 0.208 104 A C 1.889 179.477 177.584 0.006 0.000 1.177 104 A CA 1.080 53.089 52.037 -0.047 0.000 0.804 104 A CB -0.579 18.534 19.000 0.189 0.000 0.823 104 A HN 0.563 nan 8.150 nan 0.000 0.482 105 S N -0.192 115.547 115.700 0.065 0.000 2.353 105 S HA -0.203 4.272 4.470 0.008 0.000 0.222 105 S C 1.825 176.433 174.600 0.014 0.000 1.035 105 S CA 1.460 59.701 58.200 0.068 0.000 1.025 105 S CB -1.227 62.055 63.200 0.137 0.000 0.902 105 S HN 0.632 nan 8.310 nan 0.000 0.440 106 V N 1.785 121.714 119.914 0.025 0.000 2.332 106 V HA -0.131 3.994 4.120 0.008 0.000 0.248 106 V C 2.389 178.525 176.094 0.070 0.000 1.055 106 V CA 2.153 64.492 62.300 0.066 0.000 1.038 106 V CB -0.693 31.212 31.823 0.138 0.000 0.651 106 V HN 0.570 nan 8.190 nan 0.000 0.450 107 L N 0.305 121.556 121.223 0.046 0.000 2.017 107 L HA -0.113 4.232 4.340 0.008 0.000 0.208 107 L C 2.488 179.298 176.870 -0.100 0.000 1.073 107 L CA 2.261 57.093 54.840 -0.012 0.000 0.745 107 L CB -1.063 40.963 42.059 -0.055 0.000 0.894 107 L HN 0.326 nan 8.230 nan 0.000 0.432 108 E N 0.226 120.394 120.200 -0.053 0.000 2.017 108 E HA -0.204 4.151 4.350 0.008 0.000 0.193 108 E C 1.957 178.507 176.600 -0.084 0.000 0.997 108 E CA 1.641 58.012 56.400 -0.049 0.000 0.804 108 E CB -0.468 29.231 29.700 -0.002 0.000 0.757 108 E HN 0.597 nan 8.360 nan 0.000 0.448 109 D N 0.202 120.556 120.400 -0.078 0.000 2.084 109 D HA -0.117 4.529 4.640 0.008 0.000 0.194 109 D C 2.007 178.223 176.300 -0.141 0.000 0.990 109 D CA 1.087 55.032 54.000 -0.091 0.000 0.826 109 D CB -0.244 40.510 40.800 -0.077 0.000 0.971 109 D HN 0.139 nan 8.370 nan 0.000 0.453 110 R N -0.812 119.566 120.500 -0.204 0.000 2.254 110 R HA 0.177 4.522 4.340 0.008 0.000 0.195 110 R C 1.803 177.767 176.300 -0.559 0.000 0.957 110 R CA 0.125 56.039 56.100 -0.310 0.000 1.024 110 R CB 0.179 30.350 30.300 -0.215 0.000 0.952 110 R HN 0.213 nan 8.270 nan 0.000 0.484 111 C N -0.485 118.459 119.300 -0.594 0.000 2.403 111 C HA 0.270 4.735 4.460 0.008 0.000 0.380 111 C C 2.140 176.967 174.990 -0.272 0.000 1.490 111 C CA -0.190 58.495 59.018 -0.555 0.000 2.457 111 C CB -0.453 26.873 27.740 -0.690 0.000 2.341 111 C HN 0.332 nan 8.230 nan 0.000 0.626 112 L N 1.550 122.657 121.223 -0.193 0.000 2.131 112 L HA 0.050 4.395 4.340 0.008 0.000 0.206 112 L C 0.763 177.571 176.870 -0.104 0.000 1.087 112 L CA 0.753 55.524 54.840 -0.114 0.000 0.767 112 L CB -1.020 41.003 42.059 -0.059 0.000 0.917 112 L HN 0.419 nan 8.230 nan 0.000 0.441 113 N N 1.128 119.766 118.700 -0.104 0.000 2.417 113 N HA 0.105 4.850 4.740 0.008 0.000 0.272 113 N C 0.920 176.373 175.510 -0.093 0.000 1.304 113 N CA 1.185 54.186 53.050 -0.082 0.000 0.906 113 N CB 0.389 38.832 38.487 -0.073 0.000 1.135 113 N HN 0.381 nan 8.380 nan 0.000 0.483 114 G N 2.592 111.344 108.800 -0.080 0.000 2.143 114 G HA2 -0.291 3.674 3.960 0.008 0.000 0.249 114 G HA3 -0.291 3.674 3.960 0.008 0.000 0.249 114 G C 0.653 175.474 174.900 -0.132 0.000 0.981 114 G CA 0.319 45.366 45.100 -0.087 0.000 0.665 114 G HN 0.568 nan 8.290 nan 0.000 0.528 115 L N 0.811 121.937 121.223 -0.161 0.000 2.131 115 L HA 0.303 4.648 4.340 0.008 0.000 0.206 115 L C 2.688 179.389 176.870 -0.282 0.000 1.087 115 L CA 2.662 57.330 54.840 -0.286 0.000 0.767 115 L CB -0.558 41.342 42.059 -0.266 0.000 0.917 115 L HN 0.427 nan 8.230 nan 0.000 0.441 116 R N -0.499 119.938 120.500 -0.104 0.000 2.091 116 R HA -0.208 4.137 4.340 0.008 0.000 0.238 116 R C 1.940 178.235 176.300 -0.008 0.000 1.136 116 R CA 1.800 57.898 56.100 -0.004 0.000 0.959 116 R CB -0.080 30.233 30.300 0.022 0.000 0.856 116 R HN 0.324 nan 8.270 nan 0.000 0.437 117 E N -0.277 119.898 120.200 -0.041 0.000 2.110 117 E HA -0.105 4.250 4.350 0.008 0.000 0.193 117 E C 1.913 178.492 176.600 -0.036 0.000 0.988 117 E CA 1.873 58.257 56.400 -0.027 0.000 0.804 117 E CB -0.272 29.408 29.700 -0.034 0.000 0.745 117 E HN 0.345 nan 8.360 nan 0.000 0.458 118 T N 0.171 114.660 114.554 -0.108 0.000 2.701 118 T HA -0.140 4.215 4.350 0.008 0.000 0.263 118 T C 1.339 176.031 174.700 -0.014 0.000 1.040 118 T CA 1.279 63.306 62.100 -0.122 0.000 1.147 118 T CB -0.436 68.270 68.868 -0.269 0.000 0.865 118 T HN 0.134 nan 8.240 nan 0.000 0.426 119 Y N 0.979 121.285 120.300 0.009 0.000 2.181 119 Y HA 0.029 4.585 4.550 0.009 0.000 0.288 119 Y C 2.230 178.138 175.900 0.014 0.000 1.146 119 Y CA -0.272 57.837 58.100 0.015 0.000 1.164 119 Y CB -1.198 37.273 38.460 0.019 0.000 0.982 119 Y HN 0.078 nan 8.280 nan 0.000 0.515 120 L N 0.189 121.514 121.223 0.170 0.000 2.043 120 L HA -0.215 4.130 4.340 0.008 0.000 0.212 120 L C 2.353 179.267 176.870 0.073 0.000 1.075 120 L CA 2.134 57.033 54.840 0.098 0.000 0.752 120 L CB -1.023 41.074 42.059 0.064 0.000 0.891 120 L HN 0.153 nan 8.230 nan 0.000 0.432 121 A N -1.364 121.493 122.820 0.062 0.000 2.014 121 A HA -0.061 4.264 4.320 0.008 0.000 0.218 121 A C 2.162 179.779 177.584 0.054 0.000 1.163 121 A CA 1.555 53.618 52.037 0.044 0.000 0.652 121 A CB -0.592 18.423 19.000 0.026 0.000 0.808 121 A HN 0.496 nan 8.150 nan 0.000 0.449 122 L N -1.956 119.317 121.223 0.083 0.000 2.375 122 L HA 0.227 4.572 4.340 0.008 0.000 0.215 122 L C 1.702 178.614 176.870 0.070 0.000 1.108 122 L CA 0.661 55.550 54.840 0.083 0.000 0.830 122 L CB -0.065 42.068 42.059 0.124 0.000 0.959 122 L HN 0.542 nan 8.230 nan 0.000 0.457 123 G N 0.156 109.000 108.800 0.075 0.000 2.131 123 G HA2 -0.226 3.739 3.960 0.008 0.000 0.223 123 G HA3 -0.226 3.739 3.960 0.008 0.000 0.223 123 G C 0.234 175.155 174.900 0.035 0.000 0.990 123 G CA 0.080 45.210 45.100 0.050 0.000 0.671 123 G HN 0.216 nan 8.290 nan 0.000 0.521 124 T N 3.527 118.108 114.554 0.045 0.000 2.761 124 T HA 0.478 4.833 4.350 0.008 0.000 0.296 124 T C -1.741 172.901 174.700 -0.096 0.000 0.934 124 T CA -0.420 61.645 62.100 -0.057 0.000 1.091 124 T CB 1.724 70.498 68.868 -0.155 0.000 0.896 124 T HN 0.225 nan 8.240 nan 0.000 0.515 125 P HA 0.123 nan 4.420 nan 0.000 0.267 125 P C 1.157 178.388 177.300 -0.114 0.000 1.328 125 P CA -0.119 62.942 63.100 -0.065 0.000 0.990 125 P CB 0.390 32.069 31.700 -0.036 0.000 1.168 126 G N 3.233 111.998 108.800 -0.058 0.000 2.450 126 G HA2 -0.309 3.656 3.960 0.008 0.000 0.220 126 G HA3 -0.309 3.656 3.960 0.008 0.000 0.220 126 G C 1.734 176.632 174.900 -0.003 0.000 1.130 126 G CA 0.827 45.920 45.100 -0.012 0.000 0.760 126 G HN 0.503 nan 8.290 nan 0.000 0.557 127 S N 0.461 116.162 115.700 0.001 0.000 2.359 127 S HA -0.137 4.338 4.470 0.008 0.000 0.224 127 S C 2.661 177.257 174.600 -0.006 0.000 1.035 127 S CA 2.032 60.236 58.200 0.007 0.000 1.018 127 S CB -0.392 62.813 63.200 0.008 0.000 0.876 127 S HN 0.339 nan 8.310 nan 0.000 0.448 128 S N 0.588 116.275 115.700 -0.023 0.000 2.402 128 S HA -0.028 4.447 4.470 0.008 0.000 0.229 128 S C 1.871 176.451 174.600 -0.034 0.000 1.021 128 S CA 1.170 59.357 58.200 -0.021 0.000 0.974 128 S CB -0.397 62.796 63.200 -0.011 0.000 0.800 128 S HN 0.428 nan 8.310 nan 0.000 0.484 129 V N 2.108 121.982 119.914 -0.067 0.000 2.343 129 V HA -0.194 3.931 4.120 0.008 0.000 0.247 129 V C 2.671 178.771 176.094 0.011 0.000 1.051 129 V CA 1.644 63.912 62.300 -0.054 0.000 1.036 129 V CB -1.224 30.534 31.823 -0.109 0.000 0.654 129 V HN 0.541 nan 8.190 nan 0.000 0.451 130 A N -0.125 122.709 122.820 0.024 0.000 1.902 130 A HA -0.166 4.159 4.320 0.008 0.000 0.217 130 A C 2.393 179.989 177.584 0.020 0.000 1.181 130 A CA 2.088 54.150 52.037 0.042 0.000 0.623 130 A CB -0.678 18.347 19.000 0.042 0.000 0.818 130 A HN 0.348 nan 8.150 nan 0.000 0.443 131 V N -0.077 119.836 119.914 -0.001 0.000 2.343 131 V HA -0.198 3.927 4.120 0.008 0.000 0.247 131 V C 2.810 178.882 176.094 -0.037 0.000 1.051 131 V CA 1.988 64.276 62.300 -0.020 0.000 1.036 131 V CB -1.501 30.307 31.823 -0.025 0.000 0.654 131 V HN 0.613 nan 8.190 nan 0.000 0.451 132 G N -0.184 108.591 108.800 -0.041 0.000 2.421 132 G HA2 -0.205 3.760 3.960 0.008 0.000 0.216 132 G HA3 -0.205 3.760 3.960 0.008 0.000 0.216 132 G C 1.684 176.570 174.900 -0.023 0.000 1.171 132 G CA 1.210 46.273 45.100 -0.060 0.000 0.775 132 G HN 0.369 nan 8.290 nan 0.000 0.543 133 V N 1.683 121.615 119.914 0.031 0.000 2.287 133 V HA -0.124 4.001 4.120 0.008 0.000 0.248 133 V C 3.162 179.267 176.094 0.019 0.000 1.053 133 V CA 2.117 64.475 62.300 0.098 0.000 1.027 133 V CB -1.160 30.759 31.823 0.160 0.000 0.646 133 V HN 0.450 nan 8.190 nan 0.000 0.447 134 G N -0.535 108.257 108.800 -0.014 0.000 2.450 134 G HA2 -0.250 3.715 3.960 0.008 0.000 0.220 134 G HA3 -0.250 3.715 3.960 0.008 0.000 0.220 134 G C 1.670 176.485 174.900 -0.143 0.000 1.130 134 G CA 0.882 45.937 45.100 -0.076 0.000 0.760 134 G HN 0.496 nan 8.290 nan 0.000 0.557 135 K N -0.455 119.877 120.400 -0.115 0.000 2.062 135 K HA 0.136 4.461 4.320 0.008 0.000 0.205 135 K C 2.639 179.138 176.600 -0.167 0.000 1.051 135 K CA 0.900 57.111 56.287 -0.126 0.000 0.941 135 K CB -0.194 32.243 32.500 -0.104 0.000 0.719 135 K HN 0.271 nan 8.250 nan 0.000 0.440 136 M N 0.881 120.383 119.600 -0.164 0.000 2.159 136 M HA -0.179 4.306 4.480 0.008 0.000 0.263 136 M C 2.324 178.335 176.300 -0.482 0.000 1.063 136 M CA 1.457 56.652 55.300 -0.176 0.000 1.110 136 M CB -0.241 32.361 32.600 0.005 0.000 1.374 136 M HN 0.072 nan 8.290 nan 0.000 0.411 137 K N 0.836 120.730 120.400 -0.844 0.000 2.009 137 K HA -0.252 4.073 4.320 0.008 0.000 0.210 137 K C 1.864 178.098 176.600 -0.611 0.000 1.049 137 K CA 1.947 57.403 56.287 -1.385 0.000 0.929 137 K CB -0.145 31.791 32.500 -0.940 0.000 0.714 137 K HN 0.322 nan 8.250 nan 0.000 0.440 138 E N -0.282 119.708 120.200 -0.350 0.000 2.058 138 E HA -0.216 4.139 4.350 0.008 0.000 0.194 138 E C 1.816 178.323 176.600 -0.156 0.000 0.997 138 E CA 1.220 57.501 56.400 -0.198 0.000 0.801 138 E CB -0.174 29.442 29.700 -0.139 0.000 0.746 138 E HN 0.458 nan 8.360 nan 0.000 0.450 139 A N 1.111 123.839 122.820 -0.154 0.000 1.902 139 A HA -0.085 4.240 4.320 0.008 0.000 0.217 139 A C 2.390 179.931 177.584 -0.073 0.000 1.181 139 A CA 1.791 53.771 52.037 -0.094 0.000 0.623 139 A CB -0.789 18.165 19.000 -0.077 0.000 0.818 139 A HN 0.422 nan 8.150 nan 0.000 0.443 140 A N -0.187 122.571 122.820 -0.103 0.000 1.883 140 A HA -0.081 4.244 4.320 0.008 0.000 0.217 140 A C 2.184 179.776 177.584 0.014 0.000 1.186 140 A CA 1.590 53.624 52.037 -0.006 0.000 0.624 140 A CB -0.663 18.383 19.000 0.078 0.000 0.822 140 A HN 0.470 nan 8.150 nan 0.000 0.444 141 L N -0.843 120.357 121.223 -0.037 0.000 2.083 141 L HA -0.183 4.162 4.340 0.008 0.000 0.209 141 L C 3.069 179.936 176.870 -0.005 0.000 1.083 141 L CA 1.009 55.847 54.840 -0.004 0.000 0.752 141 L CB -0.486 41.555 42.059 -0.031 0.000 0.899 141 L HN 0.442 nan 8.230 nan 0.000 0.433 142 A N -0.023 122.782 122.820 -0.025 0.000 1.972 142 A HA -0.165 4.160 4.320 0.008 0.000 0.219 142 A C 2.219 179.801 177.584 -0.003 0.000 1.169 142 A CA 1.416 53.443 52.037 -0.017 0.000 0.635 142 A CB -0.580 18.404 19.000 -0.027 0.000 0.810 142 A HN 0.364 nan 8.150 nan 0.000 0.446 143 I N -0.725 119.847 120.570 0.003 0.000 2.286 143 I HA -0.175 4.000 4.170 0.008 0.000 0.245 143 I C 2.292 178.424 176.117 0.025 0.000 1.104 143 I CA 0.894 62.203 61.300 0.015 0.000 1.397 143 I CB -0.121 37.892 38.000 0.022 0.000 1.072 143 I HN 0.150 nan 8.210 nan 0.000 0.417 144 V N 0.993 120.929 119.914 0.036 0.000 2.407 144 V HA -0.234 3.891 4.120 0.008 0.000 0.248 144 V C 1.676 177.787 176.094 0.029 0.000 1.055 144 V CA 1.643 63.969 62.300 0.043 0.000 1.049 144 V CB -0.706 31.154 31.823 0.061 0.000 0.662 144 V HN 0.467 nan 8.190 nan 0.000 0.455 145 N N 0.026 118.738 118.700 0.020 0.000 2.461 145 N HA -0.014 4.731 4.740 0.008 0.000 0.188 145 N C 0.423 175.939 175.510 0.009 0.000 1.134 145 N CA 0.176 53.233 53.050 0.013 0.000 0.878 145 N CB -0.233 38.258 38.487 0.007 0.000 0.972 145 N HN 0.465 nan 8.380 nan 0.000 0.456 146 D N 2.072 122.479 120.400 0.011 0.000 2.382 146 D HA 0.033 4.678 4.640 0.008 0.000 0.259 146 D C -1.173 175.132 176.300 0.009 0.000 1.224 146 D CA -1.636 52.368 54.000 0.008 0.000 0.894 146 D CB 1.180 41.985 40.800 0.009 0.000 1.127 146 D HN 0.124 nan 8.370 nan 0.000 0.487 147 P HA 0.017 nan 4.420 nan 0.000 0.233 147 P C 0.013 177.317 177.300 0.008 0.000 1.167 147 P CA 0.012 63.117 63.100 0.007 0.000 0.770 147 P CB 0.151 31.854 31.700 0.005 0.000 0.837 148 A N 0.575 123.400 122.820 0.007 0.000 2.477 148 A HA 0.462 4.787 4.320 0.008 0.000 0.246 148 A C 1.365 178.955 177.584 0.009 0.000 1.078 148 A CA 0.434 52.475 52.037 0.007 0.000 0.770 148 A CB -1.010 17.993 19.000 0.006 0.000 1.011 148 A HN 0.288 nan 8.150 nan 0.000 0.494 149 G N 0.469 109.274 108.800 0.009 0.000 2.323 149 G HA2 -0.163 3.802 3.960 0.008 0.000 0.292 149 G HA3 -0.163 3.802 3.960 0.008 0.000 0.292 149 G C -0.155 174.753 174.900 0.012 0.000 1.040 149 G CA 0.903 46.009 45.100 0.010 0.000 0.942 149 G HN 1.557 nan 8.290 nan 0.000 0.506 150 I N -1.107 119.470 120.570 0.012 0.000 2.842 150 I HA 0.351 4.526 4.170 0.008 0.000 0.297 150 I C 0.183 176.307 176.117 0.012 0.000 1.380 150 I CA -0.814 60.494 61.300 0.013 0.000 1.018 150 I CB 1.572 39.581 38.000 0.016 0.000 1.311 150 I HN 0.014 nan 8.210 nan 0.000 0.439 151 T N 7.620 122.181 114.554 0.012 0.000 2.792 151 T HA 0.161 4.516 4.350 0.008 0.000 0.286 151 T C -2.216 172.489 174.700 0.010 0.000 0.970 151 T CA -0.363 61.744 62.100 0.010 0.000 1.187 151 T CB -0.346 68.528 68.868 0.011 0.000 0.915 151 T HN 0.352 nan 8.240 nan 0.000 0.529 152 P HA 0.414 nan 4.420 nan 0.000 0.268 152 P C 0.159 177.463 177.300 0.007 0.000 1.208 152 P CA -0.131 62.973 63.100 0.007 0.000 0.777 152 P CB 0.725 32.429 31.700 0.006 0.000 0.875 153 G N 0.509 109.313 108.800 0.007 0.000 2.322 153 G HA2 0.278 4.243 3.960 0.008 0.000 0.295 153 G HA3 0.278 4.243 3.960 0.008 0.000 0.295 153 G C -2.110 172.793 174.900 0.006 0.000 1.369 153 G CA -0.641 44.462 45.100 0.006 0.000 0.821 153 G HN 0.560 nan 8.290 nan 0.000 0.536 154 D N -0.866 119.537 120.400 0.004 0.000 2.373 154 D HA 0.519 5.164 4.640 0.008 0.000 0.227 154 D C 0.619 176.922 176.300 0.004 0.000 1.091 154 D CA -0.354 53.648 54.000 0.003 0.000 0.840 154 D CB 0.711 41.511 40.800 0.001 0.000 1.060 154 D HN 0.379 nan 8.370 nan 0.000 0.502 155 C N 2.857 122.161 119.300 0.006 0.000 2.881 155 C HA 0.105 4.570 4.460 0.008 0.000 0.290 155 C C 2.282 177.276 174.990 0.006 0.000 1.362 155 C CA 0.186 59.209 59.018 0.009 0.000 1.757 155 C CB -1.593 26.156 27.740 0.015 0.000 2.265 155 C HN 0.775 nan 8.230 nan 0.000 0.600 156 S N 2.163 117.864 115.700 0.001 0.000 2.359 156 S HA -0.184 4.291 4.470 0.008 0.000 0.224 156 S C 2.037 176.633 174.600 -0.007 0.000 1.035 156 S CA 1.630 59.829 58.200 -0.003 0.000 1.018 156 S CB -0.440 62.757 63.200 -0.005 0.000 0.876 156 S HN 0.627 nan 8.310 nan 0.000 0.448 157 A N 1.641 124.456 122.820 -0.010 0.000 1.902 157 A HA 0.100 4.425 4.320 0.008 0.000 0.217 157 A C 2.257 179.829 177.584 -0.020 0.000 1.181 157 A CA 1.541 53.568 52.037 -0.017 0.000 0.623 157 A CB -0.870 18.120 19.000 -0.017 0.000 0.818 157 A HN 0.522 nan 8.150 nan 0.000 0.443 158 L N -0.180 121.039 121.223 -0.007 0.000 2.056 158 L HA -0.023 4.322 4.340 0.008 0.000 0.207 158 L C 2.682 179.556 176.870 0.007 0.000 1.078 158 L CA 2.129 56.971 54.840 0.004 0.000 0.749 158 L CB -0.943 41.128 42.059 0.020 0.000 0.901 158 L HN 0.342 nan 8.230 nan 0.000 0.433 159 A N -1.598 121.228 122.820 0.011 0.000 1.940 159 A HA -0.203 4.122 4.320 0.008 0.000 0.219 159 A C 2.404 179.989 177.584 0.001 0.000 1.176 159 A CA 2.061 54.109 52.037 0.019 0.000 0.631 159 A CB -0.870 18.138 19.000 0.014 0.000 0.814 159 A HN 0.537 nan 8.150 nan 0.000 0.446 160 S N -1.003 114.683 115.700 -0.025 0.000 2.368 160 S HA -0.133 4.342 4.470 0.008 0.000 0.224 160 S C 1.956 176.492 174.600 -0.107 0.000 1.029 160 S CA 1.172 59.343 58.200 -0.048 0.000 0.988 160 S CB -0.238 62.934 63.200 -0.047 0.000 0.838 160 S HN 0.735 nan 8.310 nan 0.000 0.462 161 E N 0.837 120.952 120.200 -0.141 0.000 2.077 161 E HA -0.145 4.210 4.350 0.008 0.000 0.193 161 E C 1.927 178.238 176.600 -0.482 0.000 0.989 161 E CA 1.069 57.282 56.400 -0.312 0.000 0.800 161 E CB -0.157 29.428 29.700 -0.193 0.000 0.746 161 E HN 0.473 nan 8.360 nan 0.000 0.452 162 I N 0.812 121.295 120.570 -0.144 0.000 2.179 162 I HA -0.256 3.919 4.170 0.008 0.000 0.242 162 I C 2.610 178.810 176.117 0.137 0.000 1.088 162 I CA 1.035 62.366 61.300 0.052 0.000 1.357 162 I CB -0.367 37.745 38.000 0.187 0.000 1.051 162 I HN 0.143 nan 8.210 nan 0.000 0.409 163 A N 0.744 123.633 122.820 0.116 0.000 1.940 163 A HA -0.249 4.076 4.320 0.008 0.000 0.219 163 A C 2.500 180.148 177.584 0.107 0.000 1.176 163 A CA 2.248 54.386 52.037 0.168 0.000 0.631 163 A CB -0.862 18.174 19.000 0.059 0.000 0.814 163 A HN 0.551 nan 8.150 nan 0.000 0.446 164 S N -1.245 114.412 115.700 -0.072 0.000 2.382 164 S HA -0.195 4.280 4.470 0.008 0.000 0.228 164 S C 1.871 176.456 174.600 -0.025 0.000 1.027 164 S CA 1.523 59.660 58.200 -0.105 0.000 0.991 164 S CB -0.752 62.304 63.200 -0.239 0.000 0.823 164 S HN 0.536 nan 8.310 nan 0.000 0.469 165 Y N 0.677 121.003 120.300 0.043 0.000 2.263 165 Y HA 0.197 4.750 4.550 0.005 0.000 0.292 165 Y C 2.091 177.966 175.900 -0.042 0.000 1.130 165 Y CA -0.130 57.950 58.100 -0.033 0.000 1.179 165 Y CB -1.173 37.217 38.460 -0.118 0.000 0.998 165 Y HN 0.247 nan 8.280 nan 0.000 0.532 166 F N 0.650 120.700 119.950 0.166 0.000 2.134 166 F HA -0.191 4.343 4.527 0.011 0.000 0.299 166 F C 2.057 177.901 175.800 0.073 0.000 1.097 166 F CA 1.525 59.586 58.000 0.101 0.000 1.264 166 F CB -0.478 38.561 39.000 0.064 0.000 1.001 166 F HN 0.037 nan 8.300 nan 0.000 0.479 167 D N -0.307 120.239 120.400 0.243 0.000 2.117 167 D HA -0.133 4.512 4.640 0.008 0.000 0.197 167 D C 2.370 178.740 176.300 0.118 0.000 0.987 167 D CA 0.988 55.074 54.000 0.143 0.000 0.829 167 D CB -0.380 40.474 40.800 0.090 0.000 0.961 167 D HN 0.218 nan 8.370 nan 0.000 0.460 168 R N 0.595 121.168 120.500 0.121 0.000 2.091 168 R HA -0.098 4.247 4.340 0.008 0.000 0.238 168 R C 2.292 178.646 176.300 0.090 0.000 1.136 168 R CA 1.375 57.536 56.100 0.101 0.000 0.959 168 R CB -0.230 30.145 30.300 0.125 0.000 0.856 168 R HN 0.108 nan 8.270 nan 0.000 0.437 169 A N 0.239 123.123 122.820 0.106 0.000 1.902 169 A HA -0.186 4.139 4.320 0.008 0.000 0.217 169 A C 2.383 180.032 177.584 0.110 0.000 1.181 169 A CA 1.491 53.587 52.037 0.098 0.000 0.623 169 A CB -0.789 18.279 19.000 0.113 0.000 0.818 169 A HN 0.468 nan 8.150 nan 0.000 0.443 170 C N -1.087 118.286 119.300 0.122 0.000 2.453 170 C HA 0.076 4.541 4.460 0.008 0.000 0.277 170 C C 3.291 178.329 174.990 0.080 0.000 1.262 170 C CA 0.831 59.909 59.018 0.101 0.000 1.718 170 C CB -1.299 26.495 27.740 0.091 0.000 2.031 170 C HN 0.700 nan 8.230 nan 0.000 0.480 171 A N 0.151 123.015 122.820 0.072 0.000 2.067 171 A HA 0.165 4.490 4.320 0.008 0.000 0.219 171 A C 2.224 179.841 177.584 0.055 0.000 1.158 171 A CA 1.738 53.809 52.037 0.057 0.000 0.661 171 A CB -0.540 18.491 19.000 0.050 0.000 0.801 171 A HN 0.593 nan 8.150 nan 0.000 0.452 172 A N -0.333 122.522 122.820 0.059 0.000 2.016 172 A HA 0.151 4.476 4.320 0.008 0.000 0.217 172 A C 1.977 179.596 177.584 0.059 0.000 1.162 172 A CA 1.628 53.692 52.037 0.045 0.000 0.662 172 A CB -0.542 18.477 19.000 0.031 0.000 0.812 172 A HN 1.124 nan 8.150 nan 0.000 0.450 173 V N -3.851 116.120 119.914 0.095 0.000 3.643 173 V HA 0.249 4.374 4.120 0.008 0.000 0.280 173 V C 0.804 176.972 176.094 0.123 0.000 1.351 173 V CA 0.334 62.725 62.300 0.151 0.000 1.073 173 V CB -0.340 31.638 31.823 0.258 0.000 0.863 173 V HN 0.200 nan 8.190 nan 0.000 0.436 174 S N 0.000 115.750 115.700 0.083 0.000 2.498 174 S HA 0.000 4.475 4.470 0.008 0.000 0.327 174 S CA 0.000 58.237 58.200 0.062 0.000 1.107 174 S CB 0.000 63.230 63.200 0.049 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517