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 2vi7_1_C DATA FIRST_RESID 5 DATA SEQUENCE SPTIRLERYS ERHVEGLTAL YNDPAVARQV LQMPYQSVEQ RRKRLHDSXD DATA SEQUENCE DDRLLILVAL HQGDVIGSAS LEQHPRIRRS HSGSIGMGVA VAWQGKGVGS DATA SEQUENCE RLLGELLDIA DNWMNLRRVE LTVYTDNAPA LALYRKFGFE TEGEMRDYAV DATA SEQUENCE RDGRFVDVYS MARLRR 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.660 174.600 0.100 0.000 1.055 5 S CA 0.000 58.234 58.200 0.057 0.000 1.107 5 S CB 0.000 nan 63.200 nan 0.000 0.593 6 P HA 0.393 nan 4.420 nan 0.000 0.266 6 P C -0.977 176.489 177.300 0.275 0.000 1.215 6 P CA 0.539 63.791 63.100 0.253 0.000 0.763 6 P CB 0.264 32.050 31.700 0.143 0.000 0.806 7 T N 4.324 119.065 114.554 0.311 0.000 2.834 7 T HA 0.316 4.665 4.350 -0.002 0.000 0.298 7 T C 0.581 175.433 174.700 0.252 0.000 0.966 7 T CA 0.115 62.334 62.100 0.198 0.000 1.141 7 T CB 0.109 69.038 68.868 0.101 0.000 0.905 7 T HN 0.306 nan 8.240 nan 0.000 0.535 8 I N 3.512 124.166 120.570 0.141 0.000 2.466 8 I HA 0.437 4.606 4.170 -0.002 0.000 0.289 8 I C 0.225 176.359 176.117 0.028 0.000 1.026 8 I CA -0.863 60.487 61.300 0.084 0.000 1.078 8 I CB 1.985 40.008 38.000 0.038 0.000 1.249 8 I HN 0.353 nan 8.210 nan 0.000 0.429 9 R N 5.910 126.409 120.500 -0.001 0.000 2.664 9 R HA 0.731 5.070 4.340 -0.002 0.000 0.286 9 R C -1.241 175.032 176.300 -0.044 0.000 0.967 9 R CA -0.906 55.186 56.100 -0.014 0.000 0.933 9 R CB 2.356 32.651 30.300 -0.008 0.000 1.146 9 R HN 0.485 nan 8.270 nan 0.000 0.468 10 L N 2.362 123.561 121.223 -0.039 0.000 2.305 10 L HA 0.462 4.800 4.340 -0.002 0.000 0.284 10 L C -0.291 176.547 176.870 -0.053 0.000 1.013 10 L CA -0.333 54.472 54.840 -0.059 0.000 0.819 10 L CB 1.636 43.667 42.059 -0.046 0.000 1.227 10 L HN 0.542 nan 8.230 nan 0.000 0.417 11 E N 1.786 121.938 120.200 -0.081 0.000 2.317 11 E HA 0.380 4.729 4.350 -0.002 0.000 0.270 11 E C -0.971 175.602 176.600 -0.046 0.000 0.885 11 E CA -1.122 55.251 56.400 -0.045 0.000 0.760 11 E CB 2.832 32.527 29.700 -0.009 0.000 1.227 11 E HN 0.373 nan 8.360 nan 0.000 0.434 12 R N 1.999 122.511 120.500 0.019 0.000 2.489 12 R HA 0.009 4.348 4.340 -0.002 0.000 0.287 12 R C -0.935 175.453 176.300 0.147 0.000 1.053 12 R CA -0.227 55.904 56.100 0.052 0.000 1.036 12 R CB 0.149 30.469 30.300 0.032 0.000 0.966 12 R HN 0.544 nan 8.270 nan 0.000 0.432 13 Y N 5.197 125.506 120.300 0.015 0.000 2.745 13 Y HA 0.101 4.649 4.550 -0.002 0.000 0.335 13 Y C -0.629 175.391 175.900 0.199 0.000 1.212 13 Y CA 0.901 59.066 58.100 0.109 0.000 1.535 13 Y CB -0.015 38.470 38.460 0.041 0.000 1.220 13 Y HN 0.814 nan 8.280 nan 0.000 0.531 14 S N 2.332 118.066 115.700 0.057 0.000 2.806 14 S HA 0.625 5.094 4.470 -0.002 0.000 0.306 14 S C 1.081 175.486 174.600 -0.325 0.000 1.167 14 S CA -0.352 57.700 58.200 -0.247 0.000 0.847 14 S CB 0.769 63.905 63.200 -0.106 0.000 1.216 14 S HN 0.684 nan 8.310 nan 0.000 0.532 15 E N 1.342 121.408 120.200 -0.224 0.000 2.086 15 E HA -0.286 4.062 4.350 -0.002 0.000 0.205 15 E C 1.929 178.441 176.600 -0.147 0.000 1.027 15 E CA 2.356 58.675 56.400 -0.135 0.000 0.830 15 E CB -1.416 nan 29.700 nan 0.000 0.751 15 E HN 0.836 nan 8.360 nan 0.000 0.456 16 R N -0.652 119.691 120.500 -0.260 0.000 2.377 16 R HA 0.000 4.339 4.340 -0.002 0.000 0.207 16 R C 1.576 177.735 176.300 -0.235 0.000 1.075 16 R CA 1.740 57.680 56.100 -0.267 0.000 1.035 16 R CB -0.504 29.598 30.300 -0.330 0.000 0.857 16 R HN 0.684 nan 8.270 nan 0.000 0.475 17 H N -0.850 118.254 119.070 0.056 0.000 2.740 17 H HA 0.178 4.733 4.556 -0.002 0.000 0.265 17 H C 1.723 177.180 175.328 0.216 0.000 0.978 17 H CA 0.060 56.192 56.048 0.140 0.000 1.198 17 H CB 0.755 30.663 29.762 0.242 0.000 1.467 17 H HN -0.075 nan 8.280 nan 0.000 0.511 18 V N 0.940 121.032 119.914 0.296 0.000 2.370 18 V HA -0.303 3.815 4.120 -0.002 0.000 0.252 18 V C 2.157 178.357 176.094 0.176 0.000 1.068 18 V CA 2.308 64.781 62.300 0.288 0.000 1.061 18 V CB -0.424 31.485 31.823 0.144 0.000 0.656 18 V HN 0.443 nan 8.190 nan 0.000 0.455 19 E N -0.033 120.238 120.200 0.118 0.000 2.072 19 E HA -0.088 4.261 4.350 -0.002 0.000 0.190 19 E C 2.346 178.990 176.600 0.073 0.000 0.982 19 E CA 0.907 57.356 56.400 0.080 0.000 0.803 19 E CB -1.025 28.709 29.700 0.056 0.000 0.755 19 E HN 0.816 nan 8.360 nan 0.000 0.453 20 G N 0.571 109.423 108.800 0.087 0.000 2.402 20 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.216 20 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.216 20 G C 1.590 176.495 174.900 0.007 0.000 1.162 20 G CA 0.881 46.011 45.100 0.050 0.000 0.777 20 G HN 0.410 nan 8.290 nan 0.000 0.539 21 L N 0.489 121.736 121.223 0.041 0.000 2.217 21 L HA 0.019 4.358 4.340 -0.002 0.000 0.211 21 L C 2.840 179.718 176.870 0.013 0.000 1.107 21 L CA 1.630 56.444 54.840 -0.044 0.000 0.783 21 L CB -0.209 41.805 42.059 -0.075 0.000 0.919 21 L HN 0.168 nan 8.230 nan 0.000 0.442 22 T N -0.244 114.350 114.554 0.068 0.000 2.857 22 T HA -0.062 4.287 4.350 -0.002 0.000 0.266 22 T C 1.873 176.597 174.700 0.039 0.000 1.048 22 T CA 1.093 63.242 62.100 0.082 0.000 1.139 22 T CB -0.218 68.697 68.868 0.077 0.000 0.874 22 T HN 0.524 nan 8.240 nan 0.000 0.455 23 A N 1.296 124.120 122.820 0.006 0.000 1.930 23 A HA 0.059 4.377 4.320 -0.002 0.000 0.217 23 A C 2.196 179.743 177.584 -0.062 0.000 1.175 23 A CA 0.984 53.009 52.037 -0.021 0.000 0.627 23 A CB -0.712 18.281 19.000 -0.011 0.000 0.815 23 A HN 0.397 nan 8.150 nan 0.000 0.443 24 L N -1.050 120.098 121.223 -0.124 0.000 1.970 24 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 24 L C 2.192 178.914 176.870 -0.246 0.000 1.071 24 L CA 2.073 56.764 54.840 -0.248 0.000 0.751 24 L CB -0.941 40.853 42.059 -0.442 0.000 0.889 24 L HN 0.493 nan 8.230 nan 0.000 0.432 25 Y N -0.792 119.470 120.300 -0.064 0.000 2.561 25 Y HA -0.037 4.512 4.550 -0.002 0.000 0.291 25 Y C 1.666 177.524 175.900 -0.069 0.000 1.141 25 Y CA 0.358 58.421 58.100 -0.061 0.000 1.303 25 Y CB -0.194 38.229 38.460 -0.063 0.000 1.015 25 Y HN 0.338 nan 8.280 nan 0.000 0.547 26 N N -0.020 118.700 118.700 0.033 0.000 2.383 26 N HA -0.059 4.679 4.740 -0.002 0.000 0.192 26 N C -0.496 174.949 175.510 -0.108 0.000 1.141 26 N CA 0.429 53.439 53.050 -0.067 0.000 0.851 26 N CB -0.061 38.360 38.487 -0.109 0.000 0.976 26 N HN 0.204 nan 8.380 nan 0.000 0.465 27 D N 0.528 120.895 120.400 -0.055 0.000 2.347 27 D HA 0.195 4.834 4.640 -0.002 0.000 0.235 27 D C -1.698 174.585 176.300 -0.028 0.000 1.149 27 D CA -2.207 51.763 54.000 -0.051 0.000 0.850 27 D CB 1.705 42.481 40.800 -0.040 0.000 1.061 27 D HN -0.067 nan 8.370 nan 0.000 0.487 28 P HA -0.199 nan 4.420 nan 0.000 0.216 28 P C 1.021 178.322 177.300 0.002 0.000 1.154 28 P CA 1.949 65.038 63.100 -0.019 0.000 0.865 28 P CB 0.210 31.894 31.700 -0.027 0.000 0.789 29 A N -1.179 121.641 122.820 0.000 0.000 1.978 29 A HA -0.157 4.161 4.320 -0.002 0.000 0.220 29 A C 2.259 179.859 177.584 0.028 0.000 1.170 29 A CA 1.840 53.883 52.037 0.010 0.000 0.636 29 A CB -1.490 17.515 19.000 0.008 0.000 0.810 29 A HN 0.077 nan 8.150 nan 0.000 0.448 30 V N -0.809 119.122 119.914 0.028 0.000 2.374 30 V HA -0.054 4.065 4.120 -0.002 0.000 0.241 30 V C 2.986 179.148 176.094 0.113 0.000 1.034 30 V CA 1.494 63.821 62.300 0.046 0.000 1.037 30 V CB -1.084 30.731 31.823 -0.014 0.000 0.682 30 V HN 0.552 nan 8.190 nan 0.000 0.463 31 A N 1.512 124.405 122.820 0.122 0.000 1.972 31 A HA -0.235 4.084 4.320 -0.002 0.000 0.219 31 A C 2.309 179.963 177.584 0.116 0.000 1.169 31 A CA 1.978 54.104 52.037 0.147 0.000 0.635 31 A CB -0.564 18.497 19.000 0.103 0.000 0.810 31 A HN 0.692 nan 8.150 nan 0.000 0.446 32 R N -1.221 119.326 120.500 0.079 0.000 2.189 32 R HA -0.051 4.288 4.340 -0.002 0.000 0.223 32 R C 1.094 177.471 176.300 0.130 0.000 1.092 32 R CA 1.310 57.442 56.100 0.053 0.000 0.989 32 R CB -0.233 30.061 30.300 -0.012 0.000 0.876 32 R HN 0.366 nan 8.270 nan 0.000 0.457 33 Q N 1.205 121.127 119.800 0.204 0.000 2.403 33 Q HA 0.107 4.446 4.340 -0.002 0.000 0.203 33 Q C 1.026 177.268 176.000 0.405 0.000 0.932 33 Q CA 0.482 56.505 55.803 0.367 0.000 0.945 33 Q CB 0.875 29.749 28.738 0.226 0.000 1.045 33 Q HN 0.412 nan 8.270 nan 0.000 0.511 34 V N -4.010 116.088 119.914 0.306 0.000 3.998 34 V HA 0.417 4.535 4.120 -0.002 0.000 0.297 34 V C 0.733 176.935 176.094 0.180 0.000 1.378 34 V CA -0.817 61.581 62.300 0.164 0.000 0.949 34 V CB 0.546 32.436 31.823 0.112 0.000 1.258 34 V HN -0.055 nan 8.190 nan 0.000 0.471 35 L N -0.057 121.205 121.223 0.066 0.000 2.959 35 L HA 0.336 4.674 4.340 -0.002 0.000 0.259 35 L C 0.511 177.375 176.870 -0.011 0.000 1.185 35 L CA -0.073 54.800 54.840 0.054 0.000 0.998 35 L CB 0.460 42.532 42.059 0.022 0.000 1.337 35 L HN 0.618 nan 8.230 nan 0.000 0.555 36 Q N 0.831 120.600 119.800 -0.052 0.000 2.394 36 Q HA 0.291 4.630 4.340 -0.002 0.000 0.248 36 Q C -0.062 175.920 176.000 -0.030 0.000 0.992 36 Q CA 0.322 56.059 55.803 -0.110 0.000 0.888 36 Q CB 1.500 30.091 28.738 -0.245 0.000 1.257 36 Q HN 0.057 nan 8.270 nan 0.000 0.462 37 M N 1.868 121.449 119.600 -0.031 0.000 2.478 37 M HA 0.446 4.924 4.480 -0.002 0.000 0.327 37 M C -2.059 174.254 176.300 0.022 0.000 1.187 37 M CA -2.256 53.049 55.300 0.007 0.000 1.022 37 M CB 0.534 33.141 32.600 0.013 0.000 1.629 37 M HN 0.266 nan 8.290 nan 0.000 0.461 38 P HA 0.225 nan 4.420 nan 0.000 0.279 38 P C -1.014 176.340 177.300 0.089 0.000 1.282 38 P CA -0.183 62.917 63.100 -0.000 0.000 0.788 38 P CB 0.161 31.852 31.700 -0.016 0.000 1.139 39 Y N -2.506 117.808 120.300 0.024 0.000 3.037 39 Y HA -0.232 4.317 4.550 -0.002 0.000 0.204 39 Y C 0.639 176.550 175.900 0.018 0.000 1.275 39 Y CA 0.158 58.270 58.100 0.020 0.000 1.066 39 Y CB -1.830 36.637 38.460 0.012 0.000 1.305 39 Y HN 0.269 nan 8.280 nan 0.000 0.499 40 Q N 0.633 120.497 119.800 0.107 0.000 2.306 40 Q HA 0.407 4.746 4.340 -0.002 0.000 0.241 40 Q C 0.405 176.454 176.000 0.083 0.000 0.948 40 Q CA 0.039 55.890 55.803 0.079 0.000 0.886 40 Q CB 1.578 30.347 28.738 0.050 0.000 1.227 40 Q HN 0.441 nan 8.270 nan 0.000 0.457 41 S N -0.551 115.189 115.700 0.066 0.000 2.480 41 S HA 0.255 4.724 4.470 -0.002 0.000 0.286 41 S C 1.125 175.755 174.600 0.050 0.000 1.180 41 S CA -0.822 57.414 58.200 0.060 0.000 1.075 41 S CB 1.177 64.405 63.200 0.047 0.000 0.996 41 S HN 0.359 nan 8.310 nan 0.000 0.487 42 V N 2.441 122.387 119.914 0.053 0.000 2.546 42 V HA -0.205 3.913 4.120 -0.002 0.000 0.254 42 V C 3.122 179.237 176.094 0.035 0.000 1.076 42 V CA 2.661 64.992 62.300 0.052 0.000 1.087 42 V CB -1.950 29.903 31.823 0.050 0.000 0.674 42 V HN 1.031 nan 8.190 nan 0.000 0.470 43 E N -0.332 119.884 120.200 0.028 0.000 2.028 43 E HA -0.270 4.078 4.350 -0.002 0.000 0.191 43 E C 2.268 178.868 176.600 -0.000 0.000 0.988 43 E CA 2.036 58.444 56.400 0.014 0.000 0.799 43 E CB -1.041 nan 29.700 nan 0.000 0.755 43 E HN 0.734 nan 8.360 nan 0.000 0.447 44 Q N 0.655 120.460 119.800 0.009 0.000 2.096 44 Q HA -0.195 4.143 4.340 -0.002 0.000 0.204 44 Q C 2.358 178.353 176.000 -0.009 0.000 0.982 44 Q CA 1.950 57.753 55.803 0.001 0.000 0.850 44 Q CB -0.610 28.134 28.738 0.010 0.000 0.901 44 Q HN 0.679 nan 8.270 nan 0.000 0.422 45 R N -0.652 119.854 120.500 0.010 0.000 2.092 45 R HA -0.016 4.323 4.340 -0.002 0.000 0.231 45 R C 2.582 178.869 176.300 -0.022 0.000 1.119 45 R CA 1.218 57.337 56.100 0.032 0.000 0.970 45 R CB -0.182 30.175 30.300 0.095 0.000 0.864 45 R HN 0.520 nan 8.270 nan 0.000 0.440 46 R N 1.254 121.709 120.500 -0.075 0.000 2.189 46 R HA -0.134 4.205 4.340 -0.002 0.000 0.223 46 R C 2.435 178.465 176.300 -0.449 0.000 1.092 46 R CA 1.722 57.669 56.100 -0.255 0.000 0.989 46 R CB -0.004 30.215 30.300 -0.136 0.000 0.876 46 R HN 0.115 nan 8.270 nan 0.000 0.457 47 K N 0.954 121.234 120.400 -0.200 0.000 2.007 47 K HA -0.081 4.237 4.320 -0.002 0.000 0.206 47 K C 2.046 178.571 176.600 -0.125 0.000 1.047 47 K CA 1.349 57.556 56.287 -0.134 0.000 0.937 47 K CB -0.606 nan 32.500 nan 0.000 0.718 47 K HN 0.263 nan 8.250 nan 0.000 0.438 48 R N -0.340 120.113 120.500 -0.078 0.000 2.091 48 R HA -0.080 4.259 4.340 -0.002 0.000 0.238 48 R C 2.396 178.675 176.300 -0.034 0.000 1.136 48 R CA 1.415 57.495 56.100 -0.033 0.000 0.959 48 R CB -0.638 29.661 30.300 -0.002 0.000 0.856 48 R HN 0.372 nan 8.270 nan 0.000 0.437 49 L N 0.647 121.818 121.223 -0.087 0.000 2.013 49 L HA -0.227 4.112 4.340 -0.002 0.000 0.212 49 L C 1.729 178.581 176.870 -0.030 0.000 1.073 49 L CA 1.959 56.748 54.840 -0.086 0.000 0.753 49 L CB -0.676 41.249 42.059 -0.224 0.000 0.890 49 L HN 0.262 nan 8.230 nan 0.000 0.432 50 H N -1.097 117.959 119.070 -0.023 0.000 2.436 50 H HA 0.016 4.571 4.556 -0.002 0.000 0.294 50 H C 2.019 177.339 175.328 -0.013 0.000 1.048 50 H CA 0.757 56.789 56.048 -0.027 0.000 1.353 50 H CB -0.338 29.408 29.762 -0.026 0.000 1.414 50 H HN 0.607 nan 8.280 nan 0.000 0.536 51 D N 1.415 121.866 120.400 0.085 0.000 2.123 51 D HA -0.111 4.527 4.640 -0.002 0.000 0.196 51 D C 1.614 177.937 176.300 0.039 0.000 0.992 51 D CA 1.015 55.044 54.000 0.049 0.000 0.833 51 D CB -0.416 40.397 40.800 0.021 0.000 0.954 51 D HN 0.242 nan 8.370 nan 0.000 0.455 55 D N 0.220 120.626 120.400 0.009 0.000 2.593 55 D HA 0.339 4.977 4.640 -0.002 0.000 0.251 55 D C 0.018 176.324 176.300 0.010 0.000 1.140 55 D CA -0.337 53.669 54.000 0.009 0.000 0.855 55 D CB 2.101 42.905 40.800 0.007 0.000 1.267 55 D HN 0.099 nan 8.370 nan 0.000 0.532 56 D N 2.015 122.423 120.400 0.013 0.000 2.392 56 D HA -0.025 4.614 4.640 -0.002 0.000 0.228 56 D C 1.517 177.828 176.300 0.018 0.000 1.003 56 D CA 0.472 54.480 54.000 0.014 0.000 0.917 56 D CB 0.356 41.169 40.800 0.021 0.000 0.890 56 D HN 0.296 nan 8.370 nan 0.000 0.532 57 R N -0.585 119.925 120.500 0.017 0.000 2.240 57 R HA 0.116 4.455 4.340 -0.002 0.000 0.203 57 R C 0.245 176.551 176.300 0.010 0.000 1.011 57 R CA 0.076 56.187 56.100 0.017 0.000 1.007 57 R CB 0.303 30.610 30.300 0.012 0.000 0.911 57 R HN 0.002 nan 8.270 nan 0.000 0.468 58 L N 0.993 122.221 121.223 0.008 0.000 2.305 58 L HA 0.462 4.801 4.340 -0.002 0.000 0.284 58 L C -1.558 175.322 176.870 0.016 0.000 1.013 58 L CA -0.987 53.858 54.840 0.009 0.000 0.819 58 L CB 1.541 43.605 42.059 0.009 0.000 1.227 58 L HN -0.128 nan 8.230 nan 0.000 0.417 59 L N 6.747 127.978 121.223 0.014 0.000 2.349 59 L HA 0.674 5.013 4.340 -0.002 0.000 0.278 59 L C -1.316 175.568 176.870 0.023 0.000 0.996 59 L CA -0.155 54.694 54.840 0.014 0.000 0.825 59 L CB 1.434 43.490 42.059 -0.005 0.000 1.243 59 L HN 0.561 nan 8.230 nan 0.000 0.412 60 I N 6.137 126.740 120.570 0.054 0.000 2.406 60 I HA 0.443 4.611 4.170 -0.002 0.000 0.290 60 I C -0.688 175.465 176.117 0.060 0.000 0.999 60 I CA -0.524 60.811 61.300 0.059 0.000 1.124 60 I CB 1.665 39.740 38.000 0.126 0.000 1.289 60 I HN 0.489 nan 8.210 nan 0.000 0.441 61 L N 6.358 127.579 121.223 -0.003 0.000 2.319 61 L HA 0.773 5.112 4.340 -0.002 0.000 0.267 61 L C -0.634 176.180 176.870 -0.092 0.000 1.011 61 L CA -1.176 53.643 54.840 -0.035 0.000 0.818 61 L CB 2.308 44.336 42.059 -0.052 0.000 1.316 61 L HN 0.364 nan 8.230 nan 0.000 0.432 62 V N -1.204 118.623 119.914 -0.145 0.000 2.709 62 V HA 0.857 4.975 4.120 -0.002 0.000 0.308 62 V C -0.298 175.671 176.094 -0.208 0.000 1.062 62 V CA -0.788 61.382 62.300 -0.217 0.000 0.901 62 V CB 1.509 33.135 31.823 -0.329 0.000 1.003 62 V HN 0.801 nan 8.190 nan 0.000 0.425 63 A N 5.360 128.056 122.820 -0.208 0.000 2.289 63 A HA 0.868 5.187 4.320 -0.002 0.000 0.298 63 A C -0.525 176.931 177.584 -0.213 0.000 1.208 63 A CA -0.522 51.398 52.037 -0.196 0.000 0.845 63 A CB 0.382 19.250 19.000 -0.221 0.000 1.125 63 A HN 0.975 nan 8.150 nan 0.000 0.517 64 L N 2.246 123.376 121.223 -0.154 0.000 2.346 64 L HA 0.458 4.796 4.340 -0.002 0.000 0.276 64 L C -0.576 176.264 176.870 -0.050 0.000 1.006 64 L CA -0.638 54.136 54.840 -0.111 0.000 0.817 64 L CB 2.008 44.028 42.059 -0.065 0.000 1.272 64 L HN 0.890 nan 8.230 nan 0.000 0.421 65 H N 2.815 121.795 119.070 -0.151 0.000 2.800 65 H HA 0.252 4.807 4.556 -0.002 0.000 0.322 65 H C -0.621 174.717 175.328 0.018 0.000 0.979 65 H CA -0.437 55.570 56.048 -0.068 0.000 1.277 65 H CB 1.035 30.732 29.762 -0.108 0.000 1.484 65 H HN 0.582 nan 8.280 nan 0.000 0.512 66 Q N 3.754 123.329 119.800 -0.376 0.000 2.453 66 Q HA -0.260 4.078 4.340 -0.002 0.000 0.294 66 Q C 1.061 177.011 176.000 -0.084 0.000 1.295 66 Q CA 1.154 56.811 55.803 -0.244 0.000 0.853 66 Q CB -1.327 27.238 28.738 -0.289 0.000 1.193 66 Q HN 1.282 nan 8.270 nan 0.000 0.461 67 G N -1.793 106.979 108.800 -0.046 0.000 2.304 67 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.252 67 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.252 67 G C -0.129 174.788 174.900 0.027 0.000 1.014 67 G CA 0.175 45.278 45.100 0.005 0.000 0.619 67 G HN 0.456 nan 8.290 nan 0.000 0.525 68 D N 0.104 120.516 120.400 0.019 0.000 2.255 68 D HA 0.496 5.134 4.640 -0.002 0.000 0.249 68 D C 0.547 176.830 176.300 -0.028 0.000 1.078 68 D CA 0.005 54.019 54.000 0.024 0.000 0.896 68 D CB 2.463 43.298 40.800 0.058 0.000 1.194 68 D HN 0.494 nan 8.370 nan 0.000 0.429 69 V N 2.642 122.531 119.914 -0.042 0.000 2.439 69 V HA 0.121 4.240 4.120 -0.002 0.000 0.271 69 V C 1.279 177.252 176.094 -0.201 0.000 1.040 69 V CA 0.216 62.444 62.300 -0.120 0.000 1.002 69 V CB 0.288 32.055 31.823 -0.094 0.000 1.000 69 V HN 0.665 nan 8.190 nan 0.000 0.477 70 I N 1.947 122.325 120.570 -0.320 0.000 4.082 70 I HA 0.721 4.890 4.170 -0.002 0.000 0.337 70 I C 0.689 176.543 176.117 -0.438 0.000 1.352 70 I CA 0.049 61.052 61.300 -0.496 0.000 1.097 70 I CB 0.491 37.891 38.000 -0.999 0.000 1.048 70 I HN 0.616 nan 8.210 nan 0.000 0.393 71 G N 0.131 108.726 108.800 -0.341 0.000 2.368 71 G HA2 0.479 4.438 3.960 -0.002 0.000 0.293 71 G HA3 0.479 4.438 3.960 -0.002 0.000 0.293 71 G C -1.802 172.941 174.900 -0.263 0.000 1.467 71 G CA -0.102 44.822 45.100 -0.293 0.000 0.804 71 G HN 0.121 nan 8.290 nan 0.000 0.535 72 S N -1.440 114.126 115.700 -0.224 0.000 2.565 72 S HA 0.984 5.453 4.470 -0.002 0.000 0.269 72 S C -0.912 173.641 174.600 -0.078 0.000 1.153 72 S CA 0.575 58.675 58.200 -0.168 0.000 0.835 72 S CB 1.511 64.589 63.200 -0.203 0.000 1.122 72 S HN 2.484 nan 8.310 nan 0.000 0.462 73 A N 1.572 124.359 122.820 -0.056 0.000 2.605 73 A HA 0.853 5.172 4.320 -0.002 0.000 0.294 73 A C -0.721 176.846 177.584 -0.027 0.000 1.062 73 A CA -0.138 51.882 52.037 -0.028 0.000 0.682 73 A CB 1.236 20.212 19.000 -0.039 0.000 1.278 73 A HN 1.827 nan 8.150 nan 0.000 0.410 74 S N 0.139 115.826 115.700 -0.022 0.000 2.569 74 S HA 0.839 5.308 4.470 -0.002 0.000 0.280 74 S C -1.328 173.262 174.600 -0.016 0.000 1.111 74 S CA -0.634 57.556 58.200 -0.017 0.000 0.887 74 S CB 1.619 64.809 63.200 -0.017 0.000 1.095 74 S HN 2.075 nan 8.310 nan 0.000 0.476 75 L N 1.039 122.259 121.223 -0.006 0.000 2.410 75 L HA 0.740 5.079 4.340 -0.002 0.000 0.270 75 L C -0.979 175.893 176.870 0.003 0.000 0.983 75 L CA -0.148 54.693 54.840 0.002 0.000 0.822 75 L CB 1.808 43.876 42.059 0.015 0.000 1.285 75 L HN 1.021 nan 8.230 nan 0.000 0.409 76 E N 3.998 124.198 120.200 0.000 0.000 2.265 76 E HA 0.250 4.599 4.350 -0.002 0.000 0.262 76 E C -1.442 175.159 176.600 0.001 0.000 0.889 76 E CA -0.610 55.787 56.400 -0.006 0.000 0.789 76 E CB 1.489 31.172 29.700 -0.027 0.000 1.221 76 E HN 0.762 nan 8.360 nan 0.000 0.414 77 Q N 3.889 123.696 119.800 0.011 0.000 2.337 77 Q HA -0.006 4.332 4.340 -0.002 0.000 0.270 77 Q C -0.463 175.554 176.000 0.028 0.000 1.002 77 Q CA -0.341 55.479 55.803 0.028 0.000 0.888 77 Q CB 0.638 29.397 28.738 0.036 0.000 1.222 77 Q HN 0.569 nan 8.270 nan 0.000 0.400 78 H N 5.983 125.030 119.070 -0.037 0.000 2.964 78 H HA 0.013 4.567 4.556 -0.002 0.000 0.328 78 H C -1.716 173.602 175.328 -0.017 0.000 1.030 78 H CA -1.262 54.766 56.048 -0.034 0.000 1.445 78 H CB 1.313 31.038 29.762 -0.062 0.000 1.449 78 H HN 0.622 nan 8.280 nan 0.000 0.581 79 P HA -0.075 nan 4.420 nan 0.000 0.223 79 P C -0.042 177.340 177.300 0.136 0.000 1.151 79 P CA 0.862 63.977 63.100 0.024 0.000 0.787 79 P CB 0.485 32.144 31.700 -0.069 0.000 0.788 80 R N -0.083 120.615 120.500 0.331 0.000 2.340 80 R HA 0.170 4.508 4.340 -0.002 0.000 0.300 80 R C 1.429 177.806 176.300 0.129 0.000 1.069 80 R CA -0.627 55.596 56.100 0.205 0.000 0.984 80 R CB 0.595 31.016 30.300 0.203 0.000 1.003 80 R HN -0.052 nan 8.270 nan 0.000 0.459 81 I N 3.178 123.799 120.570 0.084 0.000 2.145 81 I HA -0.309 3.860 4.170 -0.002 0.000 0.244 81 I C 1.648 177.810 176.117 0.076 0.000 1.075 81 I CA 1.831 63.174 61.300 0.071 0.000 1.332 81 I CB -0.029 38.001 38.000 0.051 0.000 1.033 81 I HN 0.526 nan 8.210 nan 0.000 0.410 82 R N -0.270 120.263 120.500 0.056 0.000 2.339 82 R HA 0.036 4.375 4.340 -0.002 0.000 0.199 82 R C 1.355 177.719 176.300 0.105 0.000 1.018 82 R CA 0.388 56.526 56.100 0.064 0.000 1.036 82 R CB -0.060 30.257 30.300 0.029 0.000 0.899 82 R HN 0.330 nan 8.270 nan 0.000 0.473 83 R N -0.832 119.676 120.500 0.013 0.000 2.487 83 R HA 0.083 4.421 4.340 -0.002 0.000 0.272 83 R C 1.490 177.673 176.300 -0.195 0.000 0.928 83 R CA 0.431 56.417 56.100 -0.190 0.000 1.077 83 R CB 0.735 30.652 30.300 -0.638 0.000 1.265 83 R HN 0.154 nan 8.270 nan 0.000 0.537 84 S N 1.185 116.898 115.700 0.022 0.000 2.537 84 S HA -0.139 4.330 4.470 -0.002 0.000 0.240 84 S C 1.585 176.198 174.600 0.022 0.000 0.981 84 S CA 0.987 59.216 58.200 0.049 0.000 0.948 84 S CB -0.644 62.609 63.200 0.088 0.000 0.759 84 S HN 0.460 nan 8.310 nan 0.000 0.531 85 H N 1.354 120.436 119.070 0.021 0.000 2.551 85 H HA 0.268 4.823 4.556 -0.002 0.000 0.266 85 H C 0.617 175.957 175.328 0.020 0.000 0.977 85 H CA 0.600 56.657 56.048 0.016 0.000 1.163 85 H CB -0.578 29.184 29.762 0.000 0.000 1.381 85 H HN 0.572 nan 8.280 nan 0.000 0.581 86 S N -0.237 115.189 115.700 -0.457 0.000 2.648 86 S HA 0.731 5.199 4.470 -0.002 0.000 0.305 86 S C 0.170 174.722 174.600 -0.079 0.000 1.094 86 S CA -0.249 57.788 58.200 -0.272 0.000 0.983 86 S CB 2.799 65.773 63.200 -0.376 0.000 1.101 86 S HN 0.518 nan 8.310 nan 0.000 0.514 87 G N -0.251 108.536 108.800 -0.022 0.000 2.660 87 G HA2 0.616 4.575 3.960 -0.002 0.000 0.294 87 G HA3 0.616 4.575 3.960 -0.002 0.000 0.294 87 G C -1.424 173.495 174.900 0.032 0.000 1.369 87 G CA -0.683 44.429 45.100 0.020 0.000 0.912 87 G HN 0.936 nan 8.290 nan 0.000 0.479 88 S N -0.407 115.309 115.700 0.026 0.000 2.521 88 S HA 0.510 4.979 4.470 -0.002 0.000 0.295 88 S C 0.671 175.266 174.600 -0.008 0.000 1.098 88 S CA -0.809 57.399 58.200 0.014 0.000 0.999 88 S CB 1.108 64.315 63.200 0.011 0.000 1.034 88 S HN 0.989 nan 8.310 nan 0.000 0.483 89 I N 2.063 122.612 120.570 -0.036 0.000 3.941 89 I HA 0.545 4.714 4.170 -0.002 0.000 0.335 89 I C 1.067 177.126 176.117 -0.097 0.000 1.402 89 I CA -0.108 61.152 61.300 -0.066 0.000 1.112 89 I CB -0.623 37.320 38.000 -0.096 0.000 1.043 89 I HN 0.848 nan 8.210 nan 0.000 0.395 90 G N 2.868 111.617 108.800 -0.085 0.000 2.591 90 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.298 90 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.298 90 G C 0.537 175.358 174.900 -0.132 0.000 1.195 90 G CA 0.545 45.596 45.100 -0.082 0.000 0.989 90 G HN 0.273 nan 8.290 nan 0.000 0.551 91 M N 2.956 122.489 119.600 -0.110 0.000 2.628 91 M HA 0.311 4.789 4.480 -0.002 0.000 0.232 91 M C 1.596 177.826 176.300 -0.117 0.000 1.128 91 M CA 1.660 56.877 55.300 -0.138 0.000 1.040 91 M CB -1.226 31.314 32.600 -0.101 0.000 1.608 91 M HN 2.206 nan 8.290 nan 0.000 0.507 92 G N 0.455 109.171 108.800 -0.141 0.000 2.466 92 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.218 92 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.218 92 G C -0.450 174.470 174.900 0.033 0.000 1.237 92 G CA -0.363 44.683 45.100 -0.090 0.000 0.954 92 G HN 0.527 nan 8.290 nan 0.000 0.580 93 V N -1.369 118.618 119.914 0.121 0.000 2.567 93 V HA 0.872 4.990 4.120 -0.002 0.000 0.289 93 V C 0.623 176.746 176.094 0.048 0.000 1.049 93 V CA 0.319 62.651 62.300 0.053 0.000 0.969 93 V CB 1.138 32.970 31.823 0.015 0.000 0.995 93 V HN 2.495 nan 8.190 nan 0.000 0.471 94 A N 4.869 127.699 122.820 0.017 0.000 2.249 94 A HA 0.786 5.104 4.320 -0.002 0.000 0.314 94 A C -0.523 176.992 177.584 -0.115 0.000 1.290 94 A CA -0.534 51.495 52.037 -0.014 0.000 0.893 94 A CB 0.938 19.931 19.000 -0.010 0.000 1.165 94 A HN 1.243 nan 8.150 nan 0.000 0.530 95 V N 2.594 122.458 119.914 -0.082 0.000 2.577 95 V HA 0.480 4.599 4.120 -0.002 0.000 0.303 95 V C 1.057 177.115 176.094 -0.061 0.000 1.042 95 V CA 0.197 62.438 62.300 -0.100 0.000 0.872 95 V CB 1.569 33.356 31.823 -0.060 0.000 0.998 95 V HN 1.122 nan 8.190 nan 0.000 0.423 96 A N 4.556 127.320 122.820 -0.093 0.000 1.872 96 A HA 0.008 4.327 4.320 -0.002 0.000 0.214 96 A C 0.419 178.138 177.584 0.225 0.000 1.187 96 A CA 0.982 53.033 52.037 0.024 0.000 0.614 96 A CB -0.113 18.879 19.000 -0.013 0.000 0.826 96 A HN 0.700 nan 8.150 nan 0.000 0.442 97 W N 1.780 123.039 121.300 -0.068 0.000 2.357 97 W HA 0.480 5.140 4.660 -0.001 0.000 0.317 97 W C -0.178 176.308 176.519 -0.056 0.000 1.101 97 W CA -1.232 56.074 57.345 -0.064 0.000 1.380 97 W CB -0.303 29.109 29.460 -0.080 0.000 1.266 97 W HN 0.288 nan 8.180 nan 0.000 0.419 98 Q N 0.980 120.871 119.800 0.151 0.000 2.261 98 Q HA 0.388 4.727 4.340 -0.002 0.000 0.252 98 Q C 1.181 177.216 176.000 0.059 0.000 0.915 98 Q CA 0.493 56.342 55.803 0.077 0.000 0.915 98 Q CB 1.707 30.469 28.738 0.040 0.000 1.204 98 Q HN 0.881 nan 8.270 nan 0.000 0.421 99 G N 2.655 111.483 108.800 0.047 0.000 2.179 99 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.260 99 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.260 99 G C 0.627 175.556 174.900 0.049 0.000 0.977 99 G CA 0.061 45.181 45.100 0.033 0.000 0.641 99 G HN 0.489 nan 8.290 nan 0.000 0.533 100 K N 0.388 120.844 120.400 0.094 0.000 2.417 100 K HA 0.385 4.703 4.320 -0.002 0.000 0.196 100 K C 1.789 178.463 176.600 0.123 0.000 1.023 100 K CA 0.702 57.061 56.287 0.120 0.000 1.122 100 K CB 0.203 32.842 32.500 0.232 0.000 0.850 100 K HN 1.432 nan 8.250 nan 0.000 0.521 101 G N 0.699 109.553 108.800 0.091 0.000 2.157 101 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.248 101 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.248 101 G C 0.963 175.900 174.900 0.062 0.000 0.979 101 G CA 0.414 45.562 45.100 0.081 0.000 0.650 101 G HN 0.146 nan 8.290 nan 0.000 0.529 102 V N 0.835 120.774 119.914 0.043 0.000 2.453 102 V HA 0.091 4.210 4.120 -0.002 0.000 0.247 102 V C 2.986 179.056 176.094 -0.040 0.000 1.048 102 V CA 2.880 65.162 62.300 -0.030 0.000 1.049 102 V CB -0.824 30.934 31.823 -0.107 0.000 0.672 102 V HN 0.645 nan 8.190 nan 0.000 0.457 103 G N -0.671 108.115 108.800 -0.024 0.000 2.422 103 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.218 103 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.218 103 G C 1.823 176.698 174.900 -0.041 0.000 1.140 103 G CA 1.070 46.143 45.100 -0.044 0.000 0.775 103 G HN 0.495 nan 8.290 nan 0.000 0.545 104 S N -0.011 115.715 115.700 0.044 0.000 2.368 104 S HA -0.067 4.402 4.470 -0.002 0.000 0.224 104 S C 2.284 176.924 174.600 0.067 0.000 1.029 104 S CA 1.269 59.563 58.200 0.157 0.000 0.988 104 S CB -0.110 63.263 63.200 0.290 0.000 0.838 104 S HN 0.432 nan 8.310 nan 0.000 0.462 105 R N 1.122 121.647 120.500 0.042 0.000 2.070 105 R HA 0.045 4.384 4.340 -0.002 0.000 0.233 105 R C 2.143 178.423 176.300 -0.033 0.000 1.137 105 R CA 1.228 57.341 56.100 0.021 0.000 0.945 105 R CB -0.547 29.758 30.300 0.009 0.000 0.845 105 R HN 0.321 nan 8.270 nan 0.000 0.430 106 L N 0.110 121.294 121.223 -0.065 0.000 1.989 106 L HA -0.195 4.144 4.340 -0.002 0.000 0.211 106 L C 2.352 179.157 176.870 -0.108 0.000 1.071 106 L CA 0.994 55.785 54.840 -0.081 0.000 0.749 106 L CB -0.564 41.444 42.059 -0.085 0.000 0.890 106 L HN 0.273 nan 8.230 nan 0.000 0.431 107 L N 0.081 121.194 121.223 -0.183 0.000 2.046 107 L HA -0.084 4.254 4.340 -0.002 0.000 0.208 107 L C 2.339 179.001 176.870 -0.346 0.000 1.077 107 L CA 2.095 56.758 54.840 -0.295 0.000 0.747 107 L CB -1.112 40.650 42.059 -0.495 0.000 0.896 107 L HN 0.168 nan 8.230 nan 0.000 0.432 108 G N -1.418 107.179 108.800 -0.339 0.000 2.422 108 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.218 108 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.218 108 G C 1.495 176.403 174.900 0.014 0.000 1.146 108 G CA 0.858 45.914 45.100 -0.073 0.000 0.769 108 G HN 0.436 nan 8.290 nan 0.000 0.547 109 E N 0.372 120.566 120.200 -0.009 0.000 2.051 109 E HA -0.009 4.340 4.350 -0.002 0.000 0.192 109 E C 2.563 179.171 176.600 0.014 0.000 0.991 109 E CA 0.678 57.084 56.400 0.011 0.000 0.799 109 E CB -0.396 29.296 29.700 -0.014 0.000 0.748 109 E HN 0.418 nan 8.360 nan 0.000 0.449 110 L N -0.006 121.212 121.223 -0.010 0.000 2.083 110 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 110 L C 2.424 179.322 176.870 0.047 0.000 1.083 110 L CA 0.806 55.652 54.840 0.010 0.000 0.752 110 L CB -0.376 41.680 42.059 -0.004 0.000 0.899 110 L HN 0.230 nan 8.230 nan 0.000 0.433 111 L N -0.406 120.845 121.223 0.047 0.000 2.201 111 L HA -0.203 4.135 4.340 -0.002 0.000 0.212 111 L C 2.246 179.180 176.870 0.107 0.000 1.105 111 L CA 0.941 55.828 54.840 0.080 0.000 0.775 111 L CB -0.511 41.604 42.059 0.093 0.000 0.913 111 L HN 0.318 nan 8.230 nan 0.000 0.440 112 D N 0.654 121.128 120.400 0.124 0.000 2.097 112 D HA -0.184 4.455 4.640 -0.002 0.000 0.197 112 D C 2.162 178.630 176.300 0.280 0.000 0.984 112 D CA 1.204 55.312 54.000 0.181 0.000 0.826 112 D CB 0.160 41.067 40.800 0.178 0.000 0.973 112 D HN 0.047 nan 8.370 nan 0.000 0.460 113 I N 1.170 121.870 120.570 0.217 0.000 2.179 113 I HA -0.183 3.986 4.170 -0.002 0.000 0.242 113 I C 2.543 178.806 176.117 0.244 0.000 1.088 113 I CA 1.195 62.638 61.300 0.237 0.000 1.357 113 I CB -1.539 36.491 38.000 0.051 0.000 1.051 113 I HN 0.042 nan 8.210 nan 0.000 0.409 114 A N 0.423 123.332 122.820 0.148 0.000 1.933 114 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 114 A C 1.981 179.627 177.584 0.103 0.000 1.175 114 A CA 1.967 54.070 52.037 0.110 0.000 0.628 114 A CB -0.484 18.562 19.000 0.076 0.000 0.814 114 A HN 0.370 nan 8.150 nan 0.000 0.444 115 D N -0.214 120.248 120.400 0.103 0.000 2.146 115 D HA -0.057 4.582 4.640 -0.002 0.000 0.209 115 D C 1.550 177.867 176.300 0.029 0.000 0.973 115 D CA 1.093 55.128 54.000 0.059 0.000 0.860 115 D CB -0.360 40.471 40.800 0.052 0.000 1.015 115 D HN 0.381 nan 8.370 nan 0.000 0.465 116 N N -0.785 117.935 118.700 0.033 0.000 2.415 116 N HA -0.033 4.705 4.740 -0.002 0.000 0.176 116 N C 1.340 176.613 175.510 -0.396 0.000 1.042 116 N CA 0.465 53.401 53.050 -0.191 0.000 0.902 116 N CB 0.246 38.575 38.487 -0.263 0.000 0.986 116 N HN 0.318 nan 8.380 nan 0.000 0.447 117 W N 0.352 121.662 121.300 0.017 0.000 3.127 117 W HA 0.364 5.023 4.660 -0.003 0.000 0.248 117 W C 2.116 178.645 176.519 0.017 0.000 1.058 117 W CA -0.221 57.134 57.345 0.016 0.000 1.783 117 W CB -0.362 29.108 29.460 0.017 0.000 1.030 117 W HN -0.153 nan 8.180 nan 0.000 0.653 118 M N 0.630 120.375 119.600 0.241 0.000 2.447 118 M HA 0.048 4.526 4.480 -0.002 0.000 0.264 118 M C 0.477 176.831 176.300 0.090 0.000 1.095 118 M CA 0.823 56.208 55.300 0.142 0.000 1.125 118 M CB -0.500 32.171 32.600 0.118 0.000 1.389 118 M HN 0.041 nan 8.290 nan 0.000 0.459 119 N N 1.685 120.428 118.700 0.072 0.000 2.725 119 N HA -0.155 4.584 4.740 -0.002 0.000 0.251 119 N C -1.063 174.475 175.510 0.048 0.000 1.031 119 N CA 0.295 53.368 53.050 0.037 0.000 0.720 119 N CB -1.270 37.227 38.487 0.017 0.000 0.930 119 N HN 0.332 nan 8.380 nan 0.000 0.543 120 L N -0.130 121.125 121.223 0.054 0.000 2.436 120 L HA 0.192 4.530 4.340 -0.002 0.000 0.265 120 L C 1.927 178.826 176.870 0.048 0.000 1.168 120 L CA -0.196 54.676 54.840 0.053 0.000 0.815 120 L CB 0.768 42.852 42.059 0.041 0.000 1.109 120 L HN 0.320 nan 8.230 nan 0.000 0.462 121 R N 1.126 121.672 120.500 0.077 0.000 2.206 121 R HA 0.157 4.495 4.340 -0.002 0.000 0.198 121 R C 0.495 176.825 176.300 0.050 0.000 0.986 121 R CA 0.183 56.327 56.100 0.074 0.000 1.029 121 R CB 0.512 30.889 30.300 0.128 0.000 0.966 121 R HN 0.606 nan 8.270 nan 0.000 0.487 122 R N 0.444 120.969 120.500 0.042 0.000 2.621 122 R HA 0.359 4.697 4.340 -0.002 0.000 0.284 122 R C -1.883 174.407 176.300 -0.018 0.000 0.998 122 R CA -0.536 55.565 56.100 0.001 0.000 0.895 122 R CB 2.328 32.643 30.300 0.026 0.000 1.195 122 R HN -0.061 nan 8.270 nan 0.000 0.450 123 V N 3.850 123.750 119.914 -0.023 0.000 2.483 123 V HA 0.362 4.481 4.120 -0.002 0.000 0.297 123 V C -0.628 175.573 176.094 0.177 0.000 1.027 123 V CA -0.762 61.573 62.300 0.058 0.000 0.855 123 V CB 1.759 33.622 31.823 0.067 0.000 0.995 123 V HN 0.827 nan 8.190 nan 0.000 0.424 124 E N 5.055 125.341 120.200 0.143 0.000 2.222 124 E HA 0.871 5.220 4.350 -0.002 0.000 0.267 124 E C -1.138 175.477 176.600 0.026 0.000 0.963 124 E CA -0.845 55.624 56.400 0.114 0.000 0.837 124 E CB 2.615 32.341 29.700 0.043 0.000 1.183 124 E HN 0.523 nan 8.360 nan 0.000 0.403 125 L N -2.013 119.162 121.223 -0.080 0.000 2.869 125 L HA 0.647 4.986 4.340 -0.002 0.000 0.265 125 L C -1.059 175.660 176.870 -0.251 0.000 1.011 125 L CA -0.668 54.017 54.840 -0.258 0.000 0.913 125 L CB 1.610 43.309 42.059 -0.601 0.000 1.490 125 L HN 0.608 nan 8.230 nan 0.000 0.410 126 T N -0.782 113.607 114.554 -0.276 0.000 2.893 126 T HA 0.867 5.216 4.350 -0.002 0.000 0.291 126 T C -0.946 173.585 174.700 -0.283 0.000 1.028 126 T CA -0.601 61.333 62.100 -0.276 0.000 0.995 126 T CB 1.763 70.426 68.868 -0.341 0.000 1.051 126 T HN 1.629 nan 8.240 nan 0.000 0.470 127 V N 2.289 122.073 119.914 -0.217 0.000 2.932 127 V HA 0.529 4.648 4.120 -0.002 0.000 0.307 127 V C -1.656 174.356 176.094 -0.137 0.000 1.147 127 V CA -1.211 61.011 62.300 -0.129 0.000 0.951 127 V CB 1.707 33.616 31.823 0.143 0.000 1.031 127 V HN 0.977 nan 8.190 nan 0.000 0.426 128 Y N 3.335 123.656 120.300 0.036 0.000 2.597 128 Y HA 0.138 4.686 4.550 -0.003 0.000 0.336 128 Y C 2.133 178.007 175.900 -0.043 0.000 1.216 128 Y CA 0.945 59.033 58.100 -0.019 0.000 1.463 128 Y CB 1.285 39.753 38.460 0.012 0.000 1.303 128 Y HN 0.888 nan 8.280 nan 0.000 0.576 129 T N -2.732 111.792 114.554 -0.051 0.000 2.897 129 T HA -0.217 4.131 4.350 -0.002 0.000 0.271 129 T C 0.872 175.614 174.700 0.069 0.000 1.084 129 T CA 1.500 63.463 62.100 -0.229 0.000 1.123 129 T CB -0.210 68.337 68.868 -0.536 0.000 0.865 129 T HN 0.775 nan 8.240 nan 0.000 0.496 130 D N -0.028 120.422 120.400 0.084 0.000 2.363 130 D HA 0.047 4.685 4.640 -0.002 0.000 0.214 130 D C 0.532 176.892 176.300 0.100 0.000 1.093 130 D CA -0.408 53.643 54.000 0.084 0.000 0.837 130 D CB -0.733 40.091 40.800 0.040 0.000 0.948 130 D HN 0.258 nan 8.370 nan 0.000 0.507 131 N N 0.992 119.778 118.700 0.144 0.000 2.968 131 N HA 0.224 4.962 4.740 -0.002 0.000 0.271 131 N C 1.057 176.627 175.510 0.101 0.000 1.174 131 N CA 0.134 53.262 53.050 0.131 0.000 1.096 131 N CB 0.562 39.159 38.487 0.184 0.000 1.403 131 N HN 0.153 nan 8.380 nan 0.000 0.522 132 A N 4.167 127.032 122.820 0.075 0.000 1.892 132 A HA -0.090 4.228 4.320 -0.002 0.000 0.218 132 A C -0.372 177.222 177.584 0.017 0.000 1.188 132 A CA 1.285 53.355 52.037 0.055 0.000 0.631 132 A CB -1.230 17.796 19.000 0.044 0.000 0.822 132 A HN 0.462 nan 8.150 nan 0.000 0.447 133 P HA -0.135 nan 4.420 nan 0.000 0.215 133 P C 1.767 179.001 177.300 -0.111 0.000 1.153 133 P CA 1.995 65.073 63.100 -0.036 0.000 0.853 133 P CB -0.136 31.550 31.700 -0.023 0.000 0.788 134 A N -0.805 121.936 122.820 -0.133 0.000 1.877 134 A HA -0.164 4.154 4.320 -0.002 0.000 0.216 134 A C 2.255 179.572 177.584 -0.445 0.000 1.186 134 A CA 1.417 53.236 52.037 -0.363 0.000 0.620 134 A CB -1.661 17.257 19.000 -0.137 0.000 0.822 134 A HN 0.099 nan 8.150 nan 0.000 0.443 135 L N -0.700 120.479 121.223 -0.074 0.000 2.042 135 L HA -0.227 4.111 4.340 -0.002 0.000 0.210 135 L C 3.101 179.974 176.870 0.005 0.000 1.076 135 L CA 1.169 56.041 54.840 0.054 0.000 0.749 135 L CB -0.424 41.702 42.059 0.111 0.000 0.893 135 L HN 0.451 nan 8.230 nan 0.000 0.432 136 A N -0.332 122.470 122.820 -0.030 0.000 1.902 136 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 136 A C 2.180 179.759 177.584 -0.009 0.000 1.181 136 A CA 1.834 53.865 52.037 -0.009 0.000 0.623 136 A CB -0.748 18.244 19.000 -0.014 0.000 0.818 136 A HN 0.347 nan 8.150 nan 0.000 0.443 137 L N -1.344 119.815 121.223 -0.106 0.000 2.017 137 L HA -0.159 4.179 4.340 -0.002 0.000 0.208 137 L C 2.308 179.250 176.870 0.120 0.000 1.073 137 L CA 2.033 56.836 54.840 -0.062 0.000 0.745 137 L CB -0.851 41.035 42.059 -0.289 0.000 0.894 137 L HN 0.457 nan 8.230 nan 0.000 0.432 138 Y N -0.025 120.355 120.300 0.135 0.000 2.200 138 Y HA -0.092 4.457 4.550 -0.001 0.000 0.290 138 Y C 2.760 178.849 175.900 0.316 0.000 1.137 138 Y CA 1.235 59.419 58.100 0.140 0.000 1.163 138 Y CB -0.803 37.577 38.460 -0.134 0.000 0.988 138 Y HN 0.159 nan 8.280 nan 0.000 0.518 139 R N 0.233 120.929 120.500 0.326 0.000 2.096 139 R HA -0.146 4.192 4.340 -0.002 0.000 0.235 139 R C 2.171 178.580 176.300 0.180 0.000 1.127 139 R CA 1.353 57.591 56.100 0.229 0.000 0.968 139 R CB -0.223 30.149 30.300 0.120 0.000 0.861 139 R HN 0.269 nan 8.270 nan 0.000 0.440 140 K N -0.284 120.205 120.400 0.149 0.000 2.103 140 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 140 K C 1.133 177.698 176.600 -0.057 0.000 1.048 140 K CA 1.366 57.653 56.287 0.000 0.000 0.930 140 K CB -0.024 32.430 32.500 -0.076 0.000 0.716 140 K HN 0.087 nan 8.250 nan 0.000 0.444 141 F N -0.628 119.429 119.950 0.180 0.000 2.731 141 F HA 0.156 4.682 4.527 -0.002 0.000 0.304 141 F C 1.334 177.206 175.800 0.120 0.000 1.133 141 F CA 0.557 58.668 58.000 0.185 0.000 1.380 141 F CB 0.910 40.081 39.000 0.286 0.000 1.079 141 F HN 0.208 nan 8.300 nan 0.000 0.550 142 G N -0.733 108.198 108.800 0.218 0.000 2.201 142 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.212 142 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.212 142 G C 0.204 175.102 174.900 -0.004 0.000 0.994 142 G CA -0.743 44.388 45.100 0.052 0.000 0.644 142 G HN 0.136 nan 8.290 nan 0.000 0.508 143 F N 1.739 121.759 119.950 0.117 0.000 2.429 143 F HA 0.596 5.121 4.527 -0.003 0.000 0.348 143 F C 0.955 176.781 175.800 0.044 0.000 1.109 143 F CA 0.149 58.191 58.000 0.071 0.000 1.232 143 F CB 0.826 39.872 39.000 0.077 0.000 1.157 143 F HN 0.077 nan 8.300 nan 0.000 0.564 144 E N 0.389 120.703 120.200 0.190 0.000 2.293 144 E HA 0.285 4.634 4.350 -0.002 0.000 0.270 144 E C -0.975 175.661 176.600 0.060 0.000 0.879 144 E CA -0.979 55.474 56.400 0.088 0.000 0.756 144 E CB 1.892 31.613 29.700 0.035 0.000 1.208 144 E HN 0.418 nan 8.360 nan 0.000 0.428 145 T N 2.060 116.605 114.554 -0.015 0.000 2.888 145 T HA 0.026 4.375 4.350 -0.002 0.000 0.301 145 T C 0.699 175.390 174.700 -0.016 0.000 1.001 145 T CA 0.449 62.514 62.100 -0.059 0.000 1.147 145 T CB 0.510 69.236 68.868 -0.235 0.000 0.931 145 T HN 0.492 nan 8.240 nan 0.000 0.541 146 E N 1.033 121.242 120.200 0.015 0.000 2.434 146 E HA 0.285 4.634 4.350 -0.002 0.000 0.207 146 E C 0.922 177.540 176.600 0.030 0.000 0.929 146 E CA -0.307 56.105 56.400 0.020 0.000 1.001 146 E CB 0.830 30.544 29.700 0.024 0.000 1.016 146 E HN 0.793 nan 8.360 nan 0.000 0.502 147 G N 0.858 109.690 108.800 0.053 0.000 2.576 147 G HA2 0.323 4.282 3.960 -0.002 0.000 0.290 147 G HA3 0.323 4.282 3.960 -0.002 0.000 0.290 147 G C -1.872 173.113 174.900 0.142 0.000 1.442 147 G CA -0.635 44.508 45.100 0.071 0.000 0.792 147 G HN -0.012 nan 8.290 nan 0.000 0.491 148 E N 0.219 120.495 120.200 0.126 0.000 2.216 148 E HA 0.557 4.906 4.350 -0.002 0.000 0.260 148 E C -0.715 175.889 176.600 0.007 0.000 0.880 148 E CA -0.637 55.828 56.400 0.107 0.000 0.765 148 E CB 1.130 30.932 29.700 0.169 0.000 1.174 148 E HN 0.400 nan 8.360 nan 0.000 0.417 149 M N 4.031 123.593 119.600 -0.062 0.000 2.129 149 M HA 0.428 4.907 4.480 -0.002 0.000 0.348 149 M C -0.094 176.224 176.300 0.030 0.000 1.116 149 M CA -0.445 54.843 55.300 -0.020 0.000 1.022 149 M CB 1.496 34.053 32.600 -0.072 0.000 1.599 149 M HN 0.222 nan 8.290 nan 0.000 0.449 150 R N 1.902 122.433 120.500 0.052 0.000 2.490 150 R HA 0.137 4.476 4.340 -0.002 0.000 0.280 150 R C -0.387 175.965 176.300 0.085 0.000 1.077 150 R CA -0.505 55.630 56.100 0.058 0.000 1.065 150 R CB 0.349 30.668 30.300 0.032 0.000 1.003 150 R HN 0.697 nan 8.270 nan 0.000 0.470 151 D N 1.324 121.788 120.400 0.107 0.000 2.701 151 D HA -0.253 4.385 4.640 -0.002 0.000 0.235 151 D C 0.352 176.725 176.300 0.122 0.000 1.155 151 D CA 0.965 55.032 54.000 0.111 0.000 0.649 151 D CB -1.083 39.662 40.800 -0.092 0.000 1.050 151 D HN 0.645 nan 8.370 nan 0.000 0.425 152 Y N -0.074 120.267 120.300 0.070 0.000 2.200 152 Y HA 0.098 4.647 4.550 -0.002 0.000 0.290 152 Y C 1.098 177.071 175.900 0.121 0.000 1.137 152 Y CA 1.777 59.916 58.100 0.064 0.000 1.163 152 Y CB 0.365 38.857 38.460 0.053 0.000 0.988 152 Y HN 0.257 nan 8.280 nan 0.000 0.518 153 A N -1.005 121.986 122.820 0.285 0.000 2.609 153 A HA 0.595 4.914 4.320 -0.002 0.000 0.291 153 A C -1.629 176.121 177.584 0.276 0.000 1.096 153 A CA -0.641 51.534 52.037 0.229 0.000 0.684 153 A CB 0.765 19.942 19.000 0.294 0.000 1.282 153 A HN -0.135 nan 8.150 nan 0.000 0.412 154 V N 1.971 121.990 119.914 0.176 0.000 2.530 154 V HA 0.615 4.733 4.120 -0.002 0.000 0.282 154 V C 0.376 176.453 176.094 -0.028 0.000 1.048 154 V CA -0.084 62.229 62.300 0.021 0.000 0.997 154 V CB 0.979 32.776 31.823 -0.043 0.000 0.987 154 V HN 0.809 nan 8.190 nan 0.000 0.477 155 R N 3.630 124.056 120.500 -0.123 0.000 2.515 155 R HA 0.236 4.575 4.340 -0.002 0.000 0.278 155 R C -1.182 175.018 176.300 -0.168 0.000 1.107 155 R CA -0.396 55.596 56.100 -0.180 0.000 0.945 155 R CB 1.520 31.582 30.300 -0.396 0.000 1.219 155 R HN 0.851 nan 8.270 nan 0.000 0.434 156 D N 2.970 123.292 120.400 -0.129 0.000 2.723 156 D HA -0.176 4.463 4.640 -0.002 0.000 0.236 156 D C 0.644 176.873 176.300 -0.117 0.000 1.138 156 D CA 1.843 55.779 54.000 -0.107 0.000 0.676 156 D CB -1.123 39.614 40.800 -0.105 0.000 1.069 156 D HN 1.083 nan 8.370 nan 0.000 0.430 157 G N 0.062 108.781 108.800 -0.135 0.000 2.160 157 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.251 157 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.251 157 G C 0.323 175.073 174.900 -0.250 0.000 1.008 157 G CA 1.072 46.073 45.100 -0.165 0.000 0.724 157 G HN 0.896 nan 8.290 nan 0.000 0.514 158 R N -2.239 118.082 120.500 -0.297 0.000 2.766 158 R HA 0.736 5.074 4.340 -0.002 0.000 0.270 158 R C -1.119 174.937 176.300 -0.407 0.000 1.035 158 R CA -1.288 54.572 56.100 -0.400 0.000 0.911 158 R CB 0.583 30.767 30.300 -0.194 0.000 1.243 158 R HN 0.092 nan 8.270 nan 0.000 0.460 159 F N 1.396 121.338 119.950 -0.013 0.000 2.420 159 F HA 0.418 4.944 4.527 -0.002 0.000 0.352 159 F C 0.614 176.418 175.800 0.007 0.000 1.108 159 F CA -0.514 57.489 58.000 0.005 0.000 1.162 159 F CB 1.671 40.679 39.000 0.013 0.000 1.118 159 F HN 0.405 nan 8.300 nan 0.000 0.510 160 V N -0.581 119.451 119.914 0.198 0.000 3.019 160 V HA 0.670 4.789 4.120 -0.002 0.000 0.317 160 V C -0.585 175.631 176.094 0.204 0.000 1.094 160 V CA -1.031 61.342 62.300 0.122 0.000 1.000 160 V CB 1.993 33.798 31.823 -0.030 0.000 1.060 160 V HN 0.501 nan 8.190 nan 0.000 0.443 161 D N 1.330 121.807 120.400 0.127 0.000 2.294 161 D HA 0.667 5.306 4.640 -0.002 0.000 0.250 161 D C -0.115 176.213 176.300 0.048 0.000 1.058 161 D CA -0.003 54.038 54.000 0.070 0.000 0.950 161 D CB 2.088 42.858 40.800 -0.050 0.000 1.158 161 D HN 1.010 nan 8.370 nan 0.000 0.453 162 V N -1.716 118.132 119.914 -0.109 0.000 3.007 162 V HA 0.528 4.646 4.120 -0.002 0.000 0.311 162 V C -1.431 174.469 176.094 -0.323 0.000 1.120 162 V CA -0.932 61.221 62.300 -0.245 0.000 0.980 162 V CB 1.344 32.940 31.823 -0.378 0.000 1.033 162 V HN 0.460 nan 8.190 nan 0.000 0.429 163 Y N 1.547 121.775 120.300 -0.121 0.000 2.308 163 Y HA 0.599 5.147 4.550 -0.003 0.000 0.329 163 Y C 1.002 176.802 175.900 -0.166 0.000 1.111 163 Y CA -0.032 58.008 58.100 -0.101 0.000 1.179 163 Y CB 1.986 40.425 38.460 -0.035 0.000 1.201 163 Y HN 0.823 nan 8.280 nan 0.000 0.483 164 S N 5.267 120.993 115.700 0.044 0.000 2.422 164 S HA 0.539 5.008 4.470 -0.002 0.000 0.298 164 S C -0.614 173.994 174.600 0.014 0.000 1.118 164 S CA -0.606 57.567 58.200 -0.044 0.000 1.083 164 S CB -0.160 63.008 63.200 -0.053 0.000 0.971 164 S HN 0.603 nan 8.310 nan 0.000 0.478 165 M N 3.598 123.197 119.600 -0.001 0.000 2.724 165 M HA 0.795 5.274 4.480 -0.002 0.000 0.310 165 M C -0.463 175.940 176.300 0.172 0.000 1.217 165 M CA -0.835 54.510 55.300 0.075 0.000 0.894 165 M CB 2.206 34.842 32.600 0.059 0.000 1.719 165 M HN 0.661 nan 8.290 nan 0.000 0.479 166 A N 1.455 124.423 122.820 0.247 0.000 2.574 166 A HA 0.747 5.066 4.320 -0.002 0.000 0.297 166 A C -1.530 176.041 177.584 -0.021 0.000 1.062 166 A CA -0.736 51.411 52.037 0.184 0.000 0.686 166 A CB 1.807 20.847 19.000 0.066 0.000 1.285 166 A HN 0.881 nan 8.150 nan 0.000 0.403 167 R N 2.378 122.671 120.500 -0.344 0.000 2.360 167 R HA 0.663 5.001 4.340 -0.002 0.000 0.318 167 R C -1.620 174.519 176.300 -0.269 0.000 0.950 167 R CA -0.471 55.295 56.100 -0.557 0.000 0.837 167 R CB 0.683 30.223 30.300 -1.267 0.000 1.165 167 R HN 0.710 nan 8.270 nan 0.000 0.458 168 L N 4.398 125.528 121.223 -0.156 0.000 2.309 168 L HA 0.524 4.862 4.340 -0.002 0.000 0.282 168 L C 0.258 177.085 176.870 -0.072 0.000 1.036 168 L CA -0.719 54.072 54.840 -0.081 0.000 0.806 168 L CB 1.676 43.710 42.059 -0.042 0.000 1.220 168 L HN 0.557 nan 8.230 nan 0.000 0.429 169 R N 3.491 123.964 120.500 -0.044 0.000 2.477 169 R HA 0.393 4.731 4.340 -0.002 0.000 0.285 169 R C -0.465 175.825 176.300 -0.017 0.000 1.415 169 R CA -0.498 55.582 56.100 -0.032 0.000 1.446 169 R CB 0.495 30.779 30.300 -0.026 0.000 1.110 169 R HN 0.652 nan 8.270 nan 0.000 0.590 170 R N 0.000 120.488 120.500 -0.019 0.000 2.786 170 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 170 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 170 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535