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 2trt_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARLNRESVID AALELLNETG IDGLTTRKLA QKLGIEQPTL YWHVKNKRAL DATA SEQUENCE LDALAVEILA RHHDYSLPAA GESWQSFLRN NAMSFRRALL RYRDGAKVHL DATA SEQUENCE GTRPDEKQYD TVETQLRFMT ENGFSLRDGL YAISAVSHFT LGAVLEQQEH DATA SEQUENCE TAALXXXXXX XXXNLPPLLR EALQIMDSDD GEQAFLHGLE SLIRGFEVQL DATA SEQUENCE TALLQIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.563 177.584 -0.035 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 2 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 3 R N 0.631 121.107 120.500 -0.040 0.000 2.404 3 R HA 0.660 4.999 4.340 -0.001 0.000 0.291 3 R C -0.741 175.507 176.300 -0.087 0.000 1.025 3 R CA -0.557 55.513 56.100 -0.049 0.000 0.991 3 R CB 0.520 30.798 30.300 -0.036 0.000 1.053 3 R HN 0.636 nan 8.270 nan 0.000 0.479 4 L N 4.798 125.946 121.223 -0.125 0.000 3.154 4 L HA 0.215 4.555 4.340 -0.001 0.000 0.266 4 L C -0.644 176.028 176.870 -0.331 0.000 1.300 4 L CA -0.575 54.092 54.840 -0.288 0.000 1.028 4 L CB -0.191 41.621 42.059 -0.411 0.000 1.412 4 L HN 0.666 nan 8.230 nan 0.000 0.564 5 N N -0.730 117.897 118.700 -0.122 0.000 2.458 5 N HA 0.164 4.903 4.740 -0.001 0.000 0.271 5 N C 0.939 176.426 175.510 -0.038 0.000 1.210 5 N CA -0.758 52.275 53.050 -0.030 0.000 0.978 5 N CB 0.688 39.184 38.487 0.015 0.000 1.206 5 N HN -0.043 nan 8.380 nan 0.000 0.536 6 R N -0.041 120.465 120.500 0.011 0.000 2.159 6 R HA -0.303 4.037 4.340 -0.001 0.000 0.252 6 R C 0.898 177.191 176.300 -0.012 0.000 1.144 6 R CA 2.309 58.412 56.100 0.005 0.000 0.961 6 R CB -0.176 30.134 30.300 0.016 0.000 0.877 6 R HN 0.690 nan 8.270 nan 0.000 0.444 7 E N -0.207 119.987 120.200 -0.010 0.000 2.051 7 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 7 E C 2.109 178.697 176.600 -0.019 0.000 0.991 7 E CA 1.879 58.272 56.400 -0.012 0.000 0.799 7 E CB -0.186 29.510 29.700 -0.006 0.000 0.748 7 E HN 0.244 nan 8.360 nan 0.000 0.449 8 S N -0.082 115.601 115.700 -0.029 0.000 2.402 8 S HA -0.086 4.383 4.470 -0.001 0.000 0.229 8 S C 2.068 176.642 174.600 -0.042 0.000 1.021 8 S CA 0.846 59.025 58.200 -0.035 0.000 0.974 8 S CB -0.132 63.039 63.200 -0.047 0.000 0.800 8 S HN 0.050 nan 8.310 nan 0.000 0.484 9 V N 2.321 122.203 119.914 -0.054 0.000 2.307 9 V HA -0.128 3.991 4.120 -0.001 0.000 0.245 9 V C 2.204 178.278 176.094 -0.033 0.000 1.045 9 V CA 1.164 63.437 62.300 -0.046 0.000 1.024 9 V CB -0.645 31.152 31.823 -0.043 0.000 0.651 9 V HN 0.414 nan 8.190 nan 0.000 0.449 10 I N 0.613 121.165 120.570 -0.031 0.000 2.179 10 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 10 I C 2.286 178.376 176.117 -0.045 0.000 1.088 10 I CA 1.924 63.199 61.300 -0.040 0.000 1.357 10 I CB -1.383 36.596 38.000 -0.036 0.000 1.051 10 I HN 0.345 nan 8.210 nan 0.000 0.409 11 D N 1.005 121.389 120.400 -0.027 0.000 2.133 11 D HA -0.158 4.481 4.640 -0.001 0.000 0.195 11 D C 2.263 178.556 176.300 -0.011 0.000 0.997 11 D CA 1.818 55.811 54.000 -0.012 0.000 0.840 11 D CB -0.000 40.800 40.800 0.001 0.000 0.947 11 D HN 0.354 nan 8.370 nan 0.000 0.452 12 A N 0.332 123.142 122.820 -0.016 0.000 1.897 12 A HA 0.098 4.417 4.320 -0.001 0.000 0.215 12 A C 2.224 179.798 177.584 -0.017 0.000 1.181 12 A CA 1.727 53.757 52.037 -0.011 0.000 0.620 12 A CB -0.753 18.238 19.000 -0.014 0.000 0.821 12 A HN 0.232 nan 8.150 nan 0.000 0.443 13 A N -0.527 122.275 122.820 -0.030 0.000 1.933 13 A HA 0.024 4.344 4.320 -0.001 0.000 0.218 13 A C 1.972 179.516 177.584 -0.068 0.000 1.175 13 A CA 1.513 53.526 52.037 -0.040 0.000 0.628 13 A CB -0.394 18.580 19.000 -0.043 0.000 0.814 13 A HN 0.368 nan 8.150 nan 0.000 0.444 14 L N -0.091 121.068 121.223 -0.107 0.000 2.027 14 L HA -0.105 4.234 4.340 -0.001 0.000 0.206 14 L C 2.369 179.222 176.870 -0.029 0.000 1.074 14 L CA 1.735 56.465 54.840 -0.183 0.000 0.745 14 L CB -1.730 40.121 42.059 -0.347 0.000 0.898 14 L HN 0.487 nan 8.230 nan 0.000 0.433 15 E N -0.373 119.837 120.200 0.016 0.000 2.048 15 E HA -0.304 4.045 4.350 -0.001 0.000 0.202 15 E C 2.174 178.793 176.600 0.031 0.000 1.021 15 E CA 1.657 58.085 56.400 0.046 0.000 0.825 15 E CB -0.278 29.441 29.700 0.031 0.000 0.756 15 E HN 0.198 nan 8.360 nan 0.000 0.454 16 L N 0.903 122.132 121.223 0.010 0.000 2.083 16 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 16 L C 2.332 179.207 176.870 0.009 0.000 1.083 16 L CA 1.194 56.038 54.840 0.007 0.000 0.752 16 L CB -0.452 41.606 42.059 -0.000 0.000 0.899 16 L HN 0.140 nan 8.230 nan 0.000 0.433 17 L N -0.258 120.966 121.223 0.001 0.000 2.079 17 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 17 L C 2.204 179.097 176.870 0.039 0.000 1.081 17 L CA 1.655 56.499 54.840 0.006 0.000 0.752 17 L CB -0.920 41.125 42.059 -0.023 0.000 0.896 17 L HN 0.353 nan 8.230 nan 0.000 0.433 18 N N -0.189 118.554 118.700 0.073 0.000 2.223 18 N HA -0.165 4.574 4.740 -0.001 0.000 0.185 18 N C 1.690 177.219 175.510 0.033 0.000 1.016 18 N CA 1.435 54.530 53.050 0.075 0.000 0.863 18 N CB 0.053 38.601 38.487 0.101 0.000 0.983 18 N HN 0.579 nan 8.380 nan 0.000 0.429 19 E N -1.221 118.993 120.200 0.024 0.000 2.102 19 E HA -0.012 4.337 4.350 -0.001 0.000 0.190 19 E C 1.626 178.230 176.600 0.006 0.000 0.971 19 E CA 1.379 57.786 56.400 0.012 0.000 0.821 19 E CB 0.046 29.753 29.700 0.011 0.000 0.777 19 E HN 0.428 nan 8.360 nan 0.000 0.460 20 T N -2.241 112.317 114.554 0.007 0.000 3.022 20 T HA 0.394 4.743 4.350 -0.001 0.000 0.250 20 T C 1.061 175.762 174.700 0.001 0.000 1.060 20 T CA 0.107 62.208 62.100 0.002 0.000 1.013 20 T CB 0.483 69.352 68.868 0.002 0.000 0.982 20 T HN 0.294 nan 8.240 nan 0.000 0.508 21 G N 1.383 110.186 108.800 0.005 0.000 2.741 21 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.222 21 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.222 21 G C 0.418 175.318 174.900 0.000 0.000 1.364 21 G CA -0.119 44.984 45.100 0.003 0.000 0.866 21 G HN 0.479 nan 8.290 nan 0.000 0.555 22 I N -0.459 120.111 120.570 -0.001 0.000 2.406 22 I HA -0.001 4.168 4.170 -0.001 0.000 0.249 22 I C 1.879 177.995 176.117 -0.003 0.000 1.122 22 I CA 1.678 62.976 61.300 -0.004 0.000 1.431 22 I CB -0.115 37.883 38.000 -0.003 0.000 1.087 22 I HN 0.526 nan 8.210 nan 0.000 0.424 23 D N 0.555 120.954 120.400 -0.002 0.000 2.317 23 D HA -0.020 4.619 4.640 -0.001 0.000 0.211 23 D C 1.786 178.085 176.300 -0.001 0.000 0.966 23 D CA 0.983 54.981 54.000 -0.002 0.000 0.876 23 D CB 0.070 40.868 40.800 -0.002 0.000 0.927 23 D HN 0.479 nan 8.370 nan 0.000 0.519 24 G N 0.405 109.204 108.800 -0.002 0.000 3.088 24 G HA2 0.067 4.026 3.960 -0.001 0.000 0.217 24 G HA3 0.067 4.026 3.960 -0.001 0.000 0.217 24 G C 0.521 175.421 174.900 0.000 0.000 1.159 24 G CA -0.258 44.841 45.100 -0.001 0.000 0.760 24 G HN 0.137 nan 8.290 nan 0.000 0.550 25 L N 3.324 124.546 121.223 -0.001 0.000 2.389 25 L HA 0.415 4.755 4.340 -0.001 0.000 0.265 25 L C 0.560 177.431 176.870 0.002 0.000 1.167 25 L CA -0.260 54.579 54.840 -0.001 0.000 1.045 25 L CB -0.024 42.032 42.059 -0.006 0.000 1.351 25 L HN 0.047 nan 8.230 nan 0.000 0.419 26 T N -1.558 112.999 114.554 0.005 0.000 2.902 26 T HA 0.274 4.624 4.350 -0.001 0.000 0.283 26 T C 1.441 176.150 174.700 0.015 0.000 1.009 26 T CA -0.050 62.055 62.100 0.009 0.000 1.051 26 T CB 1.335 70.208 68.868 0.008 0.000 0.999 26 T HN 0.560 nan 8.240 nan 0.000 0.474 27 T N 0.000 114.568 114.554 0.022 0.000 2.849 27 T HA -0.207 4.142 4.350 -0.001 0.000 0.270 27 T C 1.816 176.536 174.700 0.034 0.000 1.066 27 T CA 0.996 63.117 62.100 0.035 0.000 1.130 27 T CB -0.376 68.521 68.868 0.049 0.000 0.864 27 T HN 0.700 nan 8.240 nan 0.000 0.481 28 R N 1.011 121.525 120.500 0.024 0.000 2.062 28 R HA -0.020 4.319 4.340 -0.001 0.000 0.231 28 R C 2.325 178.636 176.300 0.018 0.000 1.136 28 R CA 1.319 57.431 56.100 0.020 0.000 0.948 28 R CB -0.123 30.184 30.300 0.012 0.000 0.845 28 R HN 0.227 nan 8.270 nan 0.000 0.430 29 K N 0.611 121.019 120.400 0.013 0.000 2.211 29 K HA -0.051 4.268 4.320 -0.001 0.000 0.203 29 K C 1.802 178.409 176.600 0.012 0.000 1.050 29 K CA 0.625 56.919 56.287 0.010 0.000 0.945 29 K CB -0.208 32.296 32.500 0.007 0.000 0.732 29 K HN 0.188 nan 8.250 nan 0.000 0.451 30 L N -0.232 121.000 121.223 0.015 0.000 2.072 30 L HA -0.106 4.233 4.340 -0.001 0.000 0.205 30 L C 2.011 178.893 176.870 0.021 0.000 1.079 30 L CA 1.562 56.411 54.840 0.015 0.000 0.752 30 L CB -0.594 41.476 42.059 0.017 0.000 0.906 30 L HN 0.222 nan 8.230 nan 0.000 0.436 31 A N -0.374 122.465 122.820 0.031 0.000 1.865 31 A HA -0.301 4.019 4.320 -0.001 0.000 0.217 31 A C 2.055 179.654 177.584 0.025 0.000 1.191 31 A CA 1.880 53.939 52.037 0.037 0.000 0.623 31 A CB -0.658 18.370 19.000 0.047 0.000 0.826 31 A HN 0.565 nan 8.150 nan 0.000 0.444 32 Q N -0.816 118.996 119.800 0.019 0.000 2.112 32 Q HA -0.232 4.107 4.340 -0.001 0.000 0.206 32 Q C 2.250 178.256 176.000 0.010 0.000 0.987 32 Q CA 1.968 57.779 55.803 0.013 0.000 0.858 32 Q CB -0.204 28.541 28.738 0.010 0.000 0.905 32 Q HN 0.713 nan 8.270 nan 0.000 0.420 33 K N 0.671 121.076 120.400 0.009 0.000 2.097 33 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 33 K C 1.787 178.389 176.600 0.003 0.000 1.049 33 K CA 0.935 57.225 56.287 0.006 0.000 0.933 33 K CB 0.019 32.522 32.500 0.005 0.000 0.717 33 K HN 0.161 nan 8.250 nan 0.000 0.442 34 L N -0.183 121.042 121.223 0.004 0.000 2.478 34 L HA 0.080 4.420 4.340 -0.001 0.000 0.223 34 L C 0.845 177.715 176.870 0.001 0.000 1.140 34 L CA 0.533 55.372 54.840 -0.002 0.000 0.842 34 L CB -0.020 42.036 42.059 -0.005 0.000 0.953 34 L HN 0.461 nan 8.230 nan 0.000 0.452 35 G N 1.545 110.349 108.800 0.006 0.000 2.368 35 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.290 35 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.290 35 G C -0.149 174.757 174.900 0.010 0.000 1.098 35 G CA 0.505 45.609 45.100 0.007 0.000 1.073 35 G HN 0.454 nan 8.290 nan 0.000 0.511 36 I N -4.930 115.651 120.570 0.018 0.000 3.352 36 I HA 0.883 5.052 4.170 -0.001 0.000 0.316 36 I C -0.565 175.573 176.117 0.036 0.000 1.214 36 I CA -1.628 59.688 61.300 0.028 0.000 0.934 36 I CB 1.657 39.680 38.000 0.039 0.000 1.310 36 I HN -0.063 nan 8.210 nan 0.000 0.475 37 E N 1.133 121.361 120.200 0.046 0.000 2.214 37 E HA 0.276 4.626 4.350 -0.001 0.000 0.274 37 E C -0.152 176.491 176.600 0.071 0.000 0.977 37 E CA -0.564 55.864 56.400 0.047 0.000 0.827 37 E CB 2.017 31.742 29.700 0.041 0.000 1.130 37 E HN 0.654 nan 8.360 nan 0.000 0.394 38 Q N 0.919 120.756 119.800 0.061 0.000 2.217 38 Q HA -0.175 4.164 4.340 -0.001 0.000 0.209 38 Q C -0.852 175.224 176.000 0.127 0.000 0.988 38 Q CA 1.830 57.681 55.803 0.080 0.000 0.878 38 Q CB -0.653 28.108 28.738 0.038 0.000 0.909 38 Q HN 0.357 nan 8.270 nan 0.000 0.424 39 P HA -0.051 nan 4.420 nan 0.000 0.225 39 P C 0.843 178.336 177.300 0.321 0.000 1.156 39 P CA 1.103 64.341 63.100 0.230 0.000 0.787 39 P CB 0.122 31.909 31.700 0.145 0.000 0.802 40 T N 0.046 114.727 114.554 0.210 0.000 2.674 40 T HA -0.120 4.230 4.350 -0.001 0.000 0.265 40 T C 1.704 176.599 174.700 0.325 0.000 1.039 40 T CA 0.872 63.091 62.100 0.198 0.000 1.150 40 T CB -0.977 67.968 68.868 0.128 0.000 0.864 40 T HN 0.043 nan 8.240 nan 0.000 0.427 41 L N 0.327 121.720 121.223 0.284 0.000 1.989 41 L HA -0.155 4.184 4.340 -0.001 0.000 0.211 41 L C 2.482 179.550 176.870 0.329 0.000 1.071 41 L CA 2.038 57.055 54.840 0.294 0.000 0.749 41 L CB -0.480 41.692 42.059 0.188 0.000 0.890 41 L HN 0.440 nan 8.230 nan 0.000 0.431 42 Y N -1.489 118.901 120.300 0.151 0.000 2.483 42 Y HA -0.290 4.259 4.550 -0.002 0.000 0.291 42 Y C 2.094 178.053 175.900 0.099 0.000 1.143 42 Y CA 1.202 59.363 58.100 0.102 0.000 1.289 42 Y CB -0.607 37.892 38.460 0.064 0.000 0.983 42 Y HN 0.304 nan 8.280 nan 0.000 0.556 43 W N 0.763 121.926 121.300 -0.228 0.000 2.388 43 W HA -0.175 4.485 4.660 0.001 0.000 0.294 43 W C 2.140 178.405 176.519 -0.423 0.000 1.212 43 W CA 2.403 59.471 57.345 -0.461 0.000 1.271 43 W CB -0.181 29.032 29.460 -0.412 0.000 1.126 43 W HN 0.169 nan 8.180 nan 0.000 0.535 44 H N -1.627 117.551 119.070 0.181 0.000 2.320 44 H HA 0.124 4.680 4.556 -0.001 0.000 0.309 44 H C 0.326 175.643 175.328 -0.018 0.000 1.057 44 H CA 1.270 57.388 56.048 0.116 0.000 1.374 44 H CB -0.700 29.179 29.762 0.196 0.000 1.421 44 H HN -0.255 nan 8.280 nan 0.000 0.532 45 V N 4.151 124.157 119.914 0.154 0.000 2.259 45 V HA 0.073 4.192 4.120 -0.001 0.000 0.267 45 V C 0.989 177.118 176.094 0.058 0.000 1.051 45 V CA -0.418 61.930 62.300 0.079 0.000 0.830 45 V CB 1.296 33.174 31.823 0.090 0.000 1.080 45 V HN 0.174 nan 8.190 nan 0.000 0.467 46 K N 3.300 123.698 120.400 -0.003 0.000 2.160 46 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 46 K C 0.606 177.258 176.600 0.086 0.000 1.047 46 K CA 1.310 57.618 56.287 0.035 0.000 0.930 46 K CB -0.184 32.305 32.500 -0.019 0.000 0.720 46 K HN 0.984 nan 8.250 nan 0.000 0.450 47 N N -2.887 115.844 118.700 0.052 0.000 3.355 47 N HA 0.096 4.835 4.740 -0.001 0.000 0.238 47 N C -0.014 175.513 175.510 0.027 0.000 1.466 47 N CA -0.736 52.342 53.050 0.047 0.000 0.882 47 N CB 0.606 39.115 38.487 0.037 0.000 1.406 47 N HN -0.422 nan 8.380 nan 0.000 0.500 48 K N -0.423 119.990 120.400 0.022 0.000 2.074 48 K HA -0.133 4.186 4.320 -0.001 0.000 0.209 48 K C 1.528 178.130 176.600 0.003 0.000 1.048 48 K CA 1.468 57.761 56.287 0.011 0.000 0.926 48 K CB -0.187 32.319 32.500 0.009 0.000 0.713 48 K HN 0.481 nan 8.250 nan 0.000 0.444 49 R N 0.710 121.211 120.500 0.002 0.000 2.066 49 R HA -0.011 4.328 4.340 -0.001 0.000 0.232 49 R C 2.064 178.359 176.300 -0.008 0.000 1.131 49 R CA 1.695 57.792 56.100 -0.004 0.000 0.955 49 R CB -0.838 29.460 30.300 -0.003 0.000 0.851 49 R HN 0.202 nan 8.270 nan 0.000 0.432 50 A N 0.385 123.202 122.820 -0.005 0.000 1.917 50 A HA -0.173 4.147 4.320 -0.001 0.000 0.219 50 A C 2.059 179.636 177.584 -0.010 0.000 1.182 50 A CA 1.669 53.700 52.037 -0.010 0.000 0.633 50 A CB -0.711 18.284 19.000 -0.008 0.000 0.819 50 A HN 0.341 nan 8.150 nan 0.000 0.448 51 L N -0.597 120.623 121.223 -0.005 0.000 2.072 51 L HA 0.006 4.345 4.340 -0.001 0.000 0.205 51 L C 2.316 179.174 176.870 -0.020 0.000 1.079 51 L CA 1.468 56.302 54.840 -0.009 0.000 0.752 51 L CB -0.428 41.630 42.059 -0.001 0.000 0.906 51 L HN 0.395 nan 8.230 nan 0.000 0.436 52 L N -0.781 120.430 121.223 -0.020 0.000 2.046 52 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 52 L C 2.215 179.065 176.870 -0.033 0.000 1.077 52 L CA 1.193 56.017 54.840 -0.026 0.000 0.747 52 L CB -0.736 41.311 42.059 -0.021 0.000 0.896 52 L HN 0.265 nan 8.230 nan 0.000 0.432 53 D N 0.270 120.652 120.400 -0.030 0.000 2.104 53 D HA -0.186 4.454 4.640 -0.001 0.000 0.194 53 D C 2.220 178.501 176.300 -0.032 0.000 0.994 53 D CA 1.614 55.593 54.000 -0.035 0.000 0.830 53 D CB -0.107 40.676 40.800 -0.029 0.000 0.959 53 D HN 0.302 nan 8.370 nan 0.000 0.452 54 A N 0.076 122.879 122.820 -0.027 0.000 1.972 54 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 54 A C 2.101 179.669 177.584 -0.028 0.000 1.169 54 A CA 0.896 52.917 52.037 -0.025 0.000 0.635 54 A CB -0.479 18.507 19.000 -0.023 0.000 0.810 54 A HN 0.157 nan 8.150 nan 0.000 0.446 55 L N -0.674 120.525 121.223 -0.039 0.000 2.072 55 L HA 0.002 4.341 4.340 -0.001 0.000 0.205 55 L C 2.933 179.783 176.870 -0.033 0.000 1.079 55 L CA 1.652 56.456 54.840 -0.061 0.000 0.752 55 L CB -0.969 41.041 42.059 -0.082 0.000 0.906 55 L HN 0.376 nan 8.230 nan 0.000 0.436 56 A N -0.924 121.885 122.820 -0.018 0.000 1.892 56 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 56 A C 2.385 180.006 177.584 0.062 0.000 1.188 56 A CA 2.350 54.396 52.037 0.014 0.000 0.631 56 A CB -1.109 17.856 19.000 -0.058 0.000 0.822 56 A HN 0.216 nan 8.150 nan 0.000 0.447 57 V N -0.280 119.654 119.914 0.033 0.000 2.261 57 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 57 V C 2.626 178.762 176.094 0.070 0.000 1.047 57 V CA 2.525 64.858 62.300 0.054 0.000 1.015 57 V CB -0.717 31.117 31.823 0.018 0.000 0.642 57 V HN 0.714 nan 8.190 nan 0.000 0.446 58 E N 0.157 120.380 120.200 0.038 0.000 2.110 58 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 58 E C 1.927 178.581 176.600 0.091 0.000 0.988 58 E CA 1.404 57.828 56.400 0.039 0.000 0.804 58 E CB -0.328 29.369 29.700 -0.005 0.000 0.745 58 E HN 0.625 nan 8.360 nan 0.000 0.458 59 I N 0.032 120.667 120.570 0.108 0.000 2.226 59 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 59 I C 2.185 178.496 176.117 0.324 0.000 1.100 59 I CA 0.824 62.281 61.300 0.262 0.000 1.374 59 I CB -0.273 37.844 38.000 0.195 0.000 1.057 59 I HN 0.160 nan 8.210 nan 0.000 0.413 60 L N 0.596 121.967 121.223 0.246 0.000 1.988 60 L HA -0.179 4.160 4.340 -0.001 0.000 0.207 60 L C 2.876 179.897 176.870 0.252 0.000 1.071 60 L CA 1.482 56.498 54.840 0.293 0.000 0.744 60 L CB -0.894 41.345 42.059 0.300 0.000 0.893 60 L HN 0.219 nan 8.230 nan 0.000 0.433 61 A N -0.127 122.794 122.820 0.169 0.000 2.084 61 A HA -0.210 4.110 4.320 -0.001 0.000 0.221 61 A C 2.321 179.926 177.584 0.035 0.000 1.161 61 A CA 1.641 53.736 52.037 0.097 0.000 0.653 61 A CB -0.473 18.563 19.000 0.061 0.000 0.802 61 A HN 0.417 nan 8.150 nan 0.000 0.457 62 R N -2.590 117.918 120.500 0.013 0.000 2.206 62 R HA 0.116 4.456 4.340 -0.001 0.000 0.198 62 R C 0.659 176.691 176.300 -0.447 0.000 0.986 62 R CA 1.068 57.032 56.100 -0.226 0.000 1.029 62 R CB 0.060 30.169 30.300 -0.317 0.000 0.966 62 R HN 0.723 nan 8.270 nan 0.000 0.487 63 H N -2.268 116.894 119.070 0.153 0.000 3.078 63 H HA 0.149 4.704 4.556 -0.002 0.000 0.263 63 H C -0.739 174.701 175.328 0.188 0.000 1.177 63 H CA -0.240 55.891 56.048 0.139 0.000 1.128 63 H CB 0.475 30.309 29.762 0.121 0.000 1.623 63 H HN 0.029 nan 8.280 nan 0.000 0.592 64 H N 2.016 121.191 119.070 0.174 0.000 2.691 64 H HA 0.126 4.681 4.556 -0.001 0.000 0.281 64 H C 0.343 175.751 175.328 0.134 0.000 1.121 64 H CA -1.060 55.093 56.048 0.175 0.000 1.254 64 H CB 0.446 30.341 29.762 0.221 0.000 1.390 64 H HN 0.302 nan 8.280 nan 0.000 0.491 65 D N 3.109 123.510 120.400 0.002 0.000 2.137 65 D HA -0.184 4.455 4.640 -0.001 0.000 0.202 65 D C 0.118 176.320 176.300 -0.164 0.000 0.970 65 D CA 0.458 54.413 54.000 -0.075 0.000 0.837 65 D CB 0.076 40.881 40.800 0.008 0.000 0.981 65 D HN 0.425 nan 8.370 nan 0.000 0.475 66 Y N 2.481 122.653 120.300 -0.212 0.000 2.667 66 Y HA 0.117 4.666 4.550 -0.001 0.000 0.340 66 Y C 1.121 176.894 175.900 -0.211 0.000 1.303 66 Y CA -0.737 57.286 58.100 -0.129 0.000 1.769 66 Y CB 0.000 38.427 38.460 -0.055 0.000 1.804 66 Y HN -0.080 nan 8.280 nan 0.000 0.451 67 S N 1.147 116.740 115.700 -0.178 0.000 2.511 67 S HA 0.263 4.732 4.470 -0.001 0.000 0.214 67 S C -0.281 174.438 174.600 0.198 0.000 0.997 67 S CA -0.103 58.078 58.200 -0.032 0.000 0.908 67 S CB 0.545 63.671 63.200 -0.123 0.000 0.803 67 S HN 0.248 nan 8.310 nan 0.000 0.504 68 L N 2.855 124.119 121.223 0.069 0.000 2.408 68 L HA 0.630 4.969 4.340 -0.001 0.000 0.268 68 L C -2.654 174.131 176.870 -0.142 0.000 0.986 68 L CA -2.241 52.547 54.840 -0.088 0.000 0.820 68 L CB 1.966 43.927 42.059 -0.163 0.000 1.303 68 L HN -0.098 nan 8.230 nan 0.000 0.411 69 P HA 0.224 nan 4.420 nan 0.000 0.271 69 P C -0.837 176.373 177.300 -0.151 0.000 1.216 69 P CA -0.365 62.548 63.100 -0.312 0.000 0.771 69 P CB 1.034 31.996 31.700 -1.230 0.000 0.864 70 A N 3.446 126.299 122.820 0.053 0.000 2.346 70 A HA 0.478 4.797 4.320 -0.001 0.000 0.252 70 A C 0.595 178.223 177.584 0.074 0.000 1.089 70 A CA -0.239 51.824 52.037 0.043 0.000 0.797 70 A CB -0.306 18.777 19.000 0.138 0.000 1.047 70 A HN 0.630 nan 8.150 nan 0.000 0.494 71 A N 0.203 123.057 122.820 0.056 0.000 2.484 71 A HA 0.490 4.810 4.320 -0.001 0.000 0.268 71 A C 1.415 179.057 177.584 0.097 0.000 1.114 71 A CA 0.665 52.745 52.037 0.073 0.000 0.780 71 A CB -1.177 17.850 19.000 0.044 0.000 1.061 71 A HN 2.720 nan 8.150 nan 0.000 0.505 72 G N 1.579 110.455 108.800 0.128 0.000 2.141 72 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.231 72 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.231 72 G C 0.027 175.018 174.900 0.152 0.000 0.984 72 G CA 0.361 45.532 45.100 0.119 0.000 0.660 72 G HN 1.046 nan 8.290 nan 0.000 0.525 73 E N 0.983 121.321 120.200 0.230 0.000 2.277 73 E HA 0.630 4.979 4.350 -0.001 0.000 0.274 73 E C 0.962 177.779 176.600 0.362 0.000 1.022 73 E CA -0.004 56.558 56.400 0.269 0.000 0.853 73 E CB 0.753 30.636 29.700 0.306 0.000 1.086 73 E HN 0.396 nan 8.360 nan 0.000 0.397 74 S N 3.691 119.545 115.700 0.256 0.000 2.632 74 S HA 0.054 4.523 4.470 -0.001 0.000 0.267 74 S C 1.196 176.039 174.600 0.406 0.000 1.276 74 S CA -0.684 57.635 58.200 0.197 0.000 0.998 74 S CB 0.345 63.531 63.200 -0.024 0.000 0.953 74 S HN 0.853 nan 8.310 nan 0.000 0.547 75 W N 0.614 122.093 121.300 0.297 0.000 2.421 75 W HA -0.109 4.550 4.660 -0.001 0.000 0.270 75 W C 0.598 177.353 176.519 0.392 0.000 1.233 75 W CA 0.882 58.509 57.345 0.471 0.000 1.226 75 W CB -0.844 28.793 29.460 0.294 0.000 1.121 75 W HN 0.603 nan 8.180 nan 0.000 0.579 76 Q N 1.217 120.854 119.800 -0.271 0.000 2.163 76 Q HA -0.082 4.257 4.340 -0.001 0.000 0.198 76 Q C 2.622 178.579 176.000 -0.071 0.000 0.954 76 Q CA 2.084 57.668 55.803 -0.365 0.000 0.851 76 Q CB -0.681 27.647 28.738 -0.682 0.000 0.928 76 Q HN 0.166 nan 8.270 nan 0.000 0.459 77 S N -0.434 115.259 115.700 -0.012 0.000 2.371 77 S HA -0.096 4.373 4.470 -0.001 0.000 0.224 77 S C 1.601 176.230 174.600 0.047 0.000 1.029 77 S CA 0.592 58.794 58.200 0.004 0.000 0.978 77 S CB -0.324 62.896 63.200 0.032 0.000 0.833 77 S HN 0.411 nan 8.310 nan 0.000 0.466 78 F N 2.242 122.246 119.950 0.091 0.000 2.043 78 F HA -0.107 4.419 4.527 -0.001 0.000 0.297 78 F C 1.737 177.578 175.800 0.068 0.000 1.121 78 F CA 1.503 59.550 58.000 0.077 0.000 1.199 78 F CB -0.852 38.208 39.000 0.101 0.000 0.968 78 F HN 0.201 nan 8.300 nan 0.000 0.478 79 L N 0.721 121.949 121.223 0.009 0.000 2.129 79 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 79 L C 2.658 179.454 176.870 -0.124 0.000 1.087 79 L CA 1.944 56.726 54.840 -0.096 0.000 0.757 79 L CB -1.148 41.032 42.059 0.201 0.000 0.896 79 L HN 0.222 nan 8.230 nan 0.000 0.434 80 R N -0.642 119.800 120.500 -0.097 0.000 2.055 80 R HA -0.128 4.211 4.340 -0.001 0.000 0.228 80 R C 2.130 178.334 176.300 -0.160 0.000 1.143 80 R CA 1.432 57.476 56.100 -0.092 0.000 0.945 80 R CB -0.196 30.052 30.300 -0.088 0.000 0.841 80 R HN 0.342 nan 8.270 nan 0.000 0.429 81 N N 1.180 119.685 118.700 -0.325 0.000 2.205 81 N HA -0.222 4.518 4.740 -0.001 0.000 0.186 81 N C 1.436 176.713 175.510 -0.388 0.000 1.015 81 N CA 1.233 53.971 53.050 -0.520 0.000 0.862 81 N CB -0.594 37.172 38.487 -1.202 0.000 0.986 81 N HN 0.428 nan 8.380 nan 0.000 0.429 82 N N 0.864 119.326 118.700 -0.396 0.000 2.142 82 N HA -0.077 4.662 4.740 -0.001 0.000 0.186 82 N C 1.538 177.089 175.510 0.069 0.000 1.023 82 N CA 1.199 54.133 53.050 -0.192 0.000 0.852 82 N CB 0.079 38.128 38.487 -0.730 0.000 0.998 82 N HN 0.147 nan 8.380 nan 0.000 0.424 83 A N 1.362 124.215 122.820 0.056 0.000 1.930 83 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 83 A C 2.348 180.148 177.584 0.360 0.000 1.175 83 A CA 1.017 53.213 52.037 0.266 0.000 0.627 83 A CB -0.398 18.781 19.000 0.298 0.000 0.815 83 A HN 0.336 nan 8.150 nan 0.000 0.443 84 M N -0.921 118.842 119.600 0.271 0.000 2.099 84 M HA -0.118 4.361 4.480 -0.001 0.000 0.262 84 M C 2.567 178.961 176.300 0.157 0.000 1.067 84 M CA 1.746 57.185 55.300 0.232 0.000 1.124 84 M CB -0.495 32.202 32.600 0.161 0.000 1.353 84 M HN 0.525 nan 8.290 nan 0.000 0.410 85 S N 0.459 116.280 115.700 0.202 0.000 2.370 85 S HA -0.187 4.283 4.470 -0.001 0.000 0.226 85 S C 1.789 176.616 174.600 0.379 0.000 1.033 85 S CA 1.326 59.696 58.200 0.283 0.000 1.011 85 S CB -0.388 63.010 63.200 0.330 0.000 0.852 85 S HN 0.440 nan 8.310 nan 0.000 0.457 86 F N 2.504 122.558 119.950 0.174 0.000 2.113 86 F HA 0.102 4.629 4.527 -0.001 0.000 0.297 86 F C 2.466 178.193 175.800 -0.121 0.000 1.103 86 F CA 1.799 59.726 58.000 -0.121 0.000 1.248 86 F CB -0.685 38.184 39.000 -0.219 0.000 0.999 86 F HN 0.139 nan 8.300 nan 0.000 0.475 87 R N 0.522 120.921 120.500 -0.168 0.000 2.117 87 R HA -0.235 4.104 4.340 -0.001 0.000 0.243 87 R C 2.530 178.638 176.300 -0.319 0.000 1.143 87 R CA 2.057 57.919 56.100 -0.398 0.000 0.968 87 R CB -0.292 29.653 30.300 -0.591 0.000 0.863 87 R HN 0.483 nan 8.270 nan 0.000 0.444 88 R N -0.625 119.774 120.500 -0.168 0.000 2.100 88 R HA 0.100 4.439 4.340 -0.001 0.000 0.220 88 R C 2.125 178.364 176.300 -0.101 0.000 1.091 88 R CA 1.095 57.123 56.100 -0.120 0.000 0.986 88 R CB -0.479 29.800 30.300 -0.035 0.000 0.888 88 R HN 0.126 nan 8.270 nan 0.000 0.444 89 A N 2.168 124.971 122.820 -0.029 0.000 1.917 89 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 89 A C 2.274 179.805 177.584 -0.088 0.000 1.182 89 A CA 1.464 53.515 52.037 0.023 0.000 0.633 89 A CB -0.683 18.390 19.000 0.121 0.000 0.819 89 A HN 0.362 nan 8.150 nan 0.000 0.448 90 L N -1.233 119.850 121.223 -0.234 0.000 2.362 90 L HA -0.055 4.284 4.340 -0.001 0.000 0.219 90 L C 2.049 178.805 176.870 -0.191 0.000 1.134 90 L CA 0.614 55.301 54.840 -0.255 0.000 0.807 90 L CB -0.276 41.501 42.059 -0.470 0.000 0.927 90 L HN 0.382 nan 8.230 nan 0.000 0.447 91 L N -1.572 119.526 121.223 -0.208 0.000 2.556 91 L HA 0.043 4.383 4.340 -0.001 0.000 0.226 91 L C 2.403 179.134 176.870 -0.232 0.000 1.089 91 L CA -0.110 54.613 54.840 -0.195 0.000 0.864 91 L CB 0.001 41.940 42.059 -0.201 0.000 1.067 91 L HN 0.065 nan 8.230 nan 0.000 0.477 92 R N 0.212 120.512 120.500 -0.333 0.000 2.117 92 R HA -0.142 4.198 4.340 -0.001 0.000 0.243 92 R C -0.465 175.342 176.300 -0.823 0.000 1.143 92 R CA 1.485 57.208 56.100 -0.628 0.000 0.968 92 R CB -0.154 29.577 30.300 -0.949 0.000 0.863 92 R HN 0.138 nan 8.270 nan 0.000 0.444 93 Y N -0.261 119.943 120.300 -0.160 0.000 2.364 93 Y HA 0.385 4.934 4.550 -0.002 0.000 0.340 93 Y C 0.070 175.918 175.900 -0.087 0.000 0.975 93 Y CA -1.330 56.705 58.100 -0.110 0.000 1.089 93 Y CB 1.081 39.487 38.460 -0.091 0.000 1.192 93 Y HN -0.145 nan 8.280 nan 0.000 0.454 94 R N 2.564 123.108 120.500 0.074 0.000 2.537 94 R HA -0.095 4.244 4.340 -0.001 0.000 0.281 94 R C -0.564 175.757 176.300 0.035 0.000 0.988 94 R CA 0.822 56.937 56.100 0.025 0.000 1.077 94 R CB -0.031 30.280 30.300 0.019 0.000 0.932 94 R HN 0.906 nan 8.270 nan 0.000 0.409 95 D N 2.236 122.640 120.400 0.006 0.000 2.911 95 D HA -0.171 4.468 4.640 -0.001 0.000 0.227 95 D C 1.053 177.359 176.300 0.010 0.000 1.164 95 D CA 1.310 55.311 54.000 0.002 0.000 0.782 95 D CB -1.219 39.583 40.800 0.003 0.000 1.094 95 D HN 0.871 nan 8.370 nan 0.000 0.425 96 G N 0.274 109.085 108.800 0.020 0.000 2.442 96 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.219 96 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.219 96 G C 1.646 176.544 174.900 -0.004 0.000 1.141 96 G CA 1.498 46.617 45.100 0.032 0.000 0.763 96 G HN 0.582 nan 8.290 nan 0.000 0.554 97 A N 0.349 123.143 122.820 -0.044 0.000 1.970 97 A HA 0.156 4.476 4.320 -0.001 0.000 0.216 97 A C 2.314 179.909 177.584 0.019 0.000 1.170 97 A CA 1.396 53.405 52.037 -0.046 0.000 0.645 97 A CB -0.149 18.790 19.000 -0.102 0.000 0.816 97 A HN 0.242 nan 8.150 nan 0.000 0.447 98 K N 0.089 120.495 120.400 0.010 0.000 2.097 98 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 98 K C 1.928 178.543 176.600 0.026 0.000 1.049 98 K CA 1.346 57.644 56.287 0.018 0.000 0.933 98 K CB -0.547 31.956 32.500 0.006 0.000 0.717 98 K HN 0.368 nan 8.250 nan 0.000 0.442 99 V N 0.658 120.586 119.914 0.024 0.000 2.287 99 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 99 V C 2.303 178.410 176.094 0.022 0.000 1.053 99 V CA 2.119 64.427 62.300 0.015 0.000 1.027 99 V CB -0.711 31.115 31.823 0.005 0.000 0.646 99 V HN 0.362 nan 8.190 nan 0.000 0.447 100 H N -0.173 118.900 119.070 0.006 0.000 2.353 100 H HA -0.010 4.545 4.556 -0.001 0.000 0.300 100 H C 0.940 176.300 175.328 0.053 0.000 1.090 100 H CA 0.707 56.779 56.048 0.040 0.000 1.327 100 H CB -0.322 29.469 29.762 0.048 0.000 1.383 100 H HN 0.291 nan 8.280 nan 0.000 0.508 101 L N 0.457 121.763 121.223 0.138 0.000 2.693 101 L HA -0.178 4.162 4.340 -0.001 0.000 0.292 101 L C 1.761 178.645 176.870 0.022 0.000 1.243 101 L CA 0.893 55.792 54.840 0.099 0.000 0.903 101 L CB -0.076 42.019 42.059 0.059 0.000 1.160 101 L HN 0.810 nan 8.230 nan 0.000 0.496 102 G N 1.302 110.123 108.800 0.035 0.000 2.245 102 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.264 102 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.264 102 G C 0.449 175.339 174.900 -0.016 0.000 0.985 102 G CA 0.538 45.644 45.100 0.011 0.000 0.625 102 G HN 0.840 nan 8.290 nan 0.000 0.536 103 T N -1.391 113.113 114.554 -0.084 0.000 2.726 103 T HA 0.676 5.025 4.350 -0.001 0.000 0.294 103 T C 0.373 175.051 174.700 -0.036 0.000 1.013 103 T CA 0.034 62.072 62.100 -0.104 0.000 0.996 103 T CB 1.725 70.450 68.868 -0.239 0.000 1.016 103 T HN 0.421 nan 8.240 nan 0.000 0.529 104 R N 0.383 120.880 120.500 -0.005 0.000 2.808 104 R HA 0.505 4.844 4.340 -0.001 0.000 0.272 104 R C -2.912 173.433 176.300 0.075 0.000 0.995 104 R CA -2.081 54.051 56.100 0.053 0.000 0.917 104 R CB 0.987 31.323 30.300 0.060 0.000 1.217 104 R HN 0.537 nan 8.270 nan 0.000 0.471 105 P HA 0.064 nan 4.420 nan 0.000 0.268 105 P C -0.654 176.753 177.300 0.179 0.000 1.205 105 P CA -0.036 63.167 63.100 0.172 0.000 0.771 105 P CB 0.472 32.309 31.700 0.229 0.000 0.858 106 D N 0.943 121.385 120.400 0.070 0.000 2.283 106 D HA -0.005 4.634 4.640 -0.001 0.000 0.248 106 D C 1.338 177.431 176.300 -0.345 0.000 1.072 106 D CA -0.353 53.605 54.000 -0.069 0.000 0.929 106 D CB 0.873 41.634 40.800 -0.065 0.000 1.182 106 D HN 0.311 nan 8.370 nan 0.000 0.433 107 E N 2.681 122.456 120.200 -0.709 0.000 2.233 107 E HA -0.270 4.080 4.350 -0.001 0.000 0.199 107 E C 0.992 177.171 176.600 -0.703 0.000 1.004 107 E CA 1.240 56.817 56.400 -1.370 0.000 0.819 107 E CB -0.304 28.974 29.700 -0.703 0.000 0.738 107 E HN 0.562 nan 8.360 nan 0.000 0.478 108 K N 0.248 120.451 120.400 -0.328 0.000 2.432 108 K HA -0.019 4.300 4.320 -0.001 0.000 0.196 108 K C 1.886 178.445 176.600 -0.069 0.000 1.038 108 K CA 0.677 56.872 56.287 -0.153 0.000 0.986 108 K CB 0.100 32.549 32.500 -0.085 0.000 0.782 108 K HN 0.200 nan 8.250 nan 0.000 0.485 109 Q N -1.056 118.715 119.800 -0.048 0.000 2.317 109 Q HA 0.054 4.393 4.340 -0.001 0.000 0.220 109 Q C 0.968 177.073 176.000 0.175 0.000 0.873 109 Q CA -0.123 55.723 55.803 0.072 0.000 0.936 109 Q CB 0.308 29.112 28.738 0.110 0.000 1.105 109 Q HN 0.186 nan 8.270 nan 0.000 0.520 110 Y N 1.979 122.295 120.300 0.027 0.000 2.096 110 Y HA -0.337 4.212 4.550 -0.001 0.000 0.276 110 Y C 1.767 177.676 175.900 0.015 0.000 1.209 110 Y CA 1.455 59.567 58.100 0.020 0.000 1.137 110 Y CB -0.693 37.775 38.460 0.013 0.000 0.956 110 Y HN 0.194 nan 8.280 nan 0.000 0.506 111 D N -1.184 119.325 120.400 0.180 0.000 2.144 111 D HA -0.114 4.525 4.640 -0.001 0.000 0.199 111 D C 2.172 178.510 176.300 0.063 0.000 0.984 111 D CA 1.794 55.850 54.000 0.093 0.000 0.834 111 D CB -0.480 40.357 40.800 0.061 0.000 0.955 111 D HN 0.317 nan 8.370 nan 0.000 0.465 112 T N 0.421 115.018 114.554 0.072 0.000 2.737 112 T HA -0.105 4.244 4.350 -0.001 0.000 0.265 112 T C 2.198 176.937 174.700 0.065 0.000 1.038 112 T CA 1.710 63.844 62.100 0.057 0.000 1.144 112 T CB -0.294 68.620 68.868 0.078 0.000 0.866 112 T HN 0.169 nan 8.240 nan 0.000 0.434 113 V N 0.354 120.325 119.914 0.094 0.000 2.871 113 V HA 0.079 4.198 4.120 -0.001 0.000 0.256 113 V C 2.250 178.367 176.094 0.038 0.000 1.082 113 V CA 1.526 63.873 62.300 0.079 0.000 1.105 113 V CB -0.643 31.236 31.823 0.095 0.000 0.713 113 V HN 0.247 nan 8.190 nan 0.000 0.473 114 E N 1.747 121.965 120.200 0.029 0.000 2.047 114 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 114 E C 2.178 178.777 176.600 -0.002 0.000 0.987 114 E CA 2.229 58.629 56.400 -0.002 0.000 0.799 114 E CB -0.807 28.890 29.700 -0.006 0.000 0.752 114 E HN 0.619 nan 8.360 nan 0.000 0.449 115 T N 1.009 115.560 114.554 -0.005 0.000 2.665 115 T HA -0.238 4.111 4.350 -0.001 0.000 0.268 115 T C 1.773 176.443 174.700 -0.049 0.000 1.035 115 T CA 1.783 63.866 62.100 -0.029 0.000 1.151 115 T CB -0.319 68.516 68.868 -0.055 0.000 0.862 115 T HN 0.308 nan 8.240 nan 0.000 0.438 116 Q N 0.291 120.057 119.800 -0.056 0.000 2.096 116 Q HA -0.064 4.275 4.340 -0.001 0.000 0.204 116 Q C 2.415 178.428 176.000 0.021 0.000 0.982 116 Q CA 1.278 57.047 55.803 -0.057 0.000 0.850 116 Q CB -0.406 28.372 28.738 0.067 0.000 0.901 116 Q HN 0.491 nan 8.270 nan 0.000 0.422 117 L N -0.309 120.920 121.223 0.010 0.000 2.179 117 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 117 L C 2.581 179.454 176.870 0.005 0.000 1.096 117 L CA 0.697 55.532 54.840 -0.008 0.000 0.779 117 L CB -0.261 41.780 42.059 -0.029 0.000 0.922 117 L HN 0.130 nan 8.230 nan 0.000 0.443 118 R N -0.106 120.405 120.500 0.019 0.000 2.066 118 R HA -0.194 4.146 4.340 -0.001 0.000 0.232 118 R C 2.359 178.703 176.300 0.073 0.000 1.131 118 R CA 1.525 57.640 56.100 0.026 0.000 0.955 118 R CB -0.360 29.952 30.300 0.020 0.000 0.851 118 R HN 0.157 nan 8.270 nan 0.000 0.432 119 F N 0.845 120.743 119.950 -0.086 0.000 2.147 119 F HA -0.324 4.202 4.527 -0.001 0.000 0.301 119 F C 1.954 177.739 175.800 -0.025 0.000 1.084 119 F CA 1.581 59.531 58.000 -0.083 0.000 1.268 119 F CB 0.029 38.910 39.000 -0.197 0.000 1.009 119 F HN 0.054 nan 8.300 nan 0.000 0.486 120 M N -0.027 119.630 119.600 0.095 0.000 2.123 120 M HA -0.112 4.367 4.480 -0.001 0.000 0.263 120 M C 2.450 178.783 176.300 0.054 0.000 1.069 120 M CA 2.028 57.326 55.300 -0.003 0.000 1.133 120 M CB -1.968 30.520 32.600 -0.188 0.000 1.356 120 M HN 0.305 nan 8.290 nan 0.000 0.415 121 T N -1.105 113.457 114.554 0.013 0.000 2.720 121 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 121 T C 1.565 176.243 174.700 -0.036 0.000 1.037 121 T CA 1.597 63.697 62.100 -0.001 0.000 1.144 121 T CB -0.606 68.250 68.868 -0.020 0.000 0.864 121 T HN 0.555 nan 8.240 nan 0.000 0.444 122 E N 1.392 121.559 120.200 -0.056 0.000 2.516 122 E HA -0.053 4.296 4.350 -0.001 0.000 0.199 122 E C 1.164 177.681 176.600 -0.138 0.000 1.069 122 E CA 0.328 56.676 56.400 -0.086 0.000 0.876 122 E CB -0.194 29.464 29.700 -0.069 0.000 0.843 122 E HN 0.578 nan 8.360 nan 0.000 0.530 123 N N -0.739 117.877 118.700 -0.140 0.000 2.238 123 N HA 0.089 4.828 4.740 -0.001 0.000 0.235 123 N C 0.275 175.685 175.510 -0.166 0.000 1.209 123 N CA 0.511 53.484 53.050 -0.128 0.000 0.879 123 N CB 1.424 39.855 38.487 -0.093 0.000 1.136 123 N HN 0.278 nan 8.380 nan 0.000 0.517 124 G N 0.768 109.463 108.800 -0.175 0.000 2.176 124 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.232 124 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.232 124 G C -0.111 174.554 174.900 -0.392 0.000 0.986 124 G CA -0.419 44.520 45.100 -0.270 0.000 0.643 124 G HN 0.208 nan 8.290 nan 0.000 0.522 125 F N 2.546 122.350 119.950 -0.244 0.000 2.384 125 F HA 0.571 5.098 4.527 -0.001 0.000 0.338 125 F C 1.418 177.108 175.800 -0.185 0.000 1.103 125 F CA 0.111 57.962 58.000 -0.248 0.000 1.157 125 F CB 1.371 40.183 39.000 -0.314 0.000 1.167 125 F HN 0.248 nan 8.300 nan 0.000 0.529 126 S N 3.772 119.474 115.700 0.003 0.000 2.603 126 S HA 0.127 4.596 4.470 -0.001 0.000 0.268 126 S C 1.180 175.749 174.600 -0.052 0.000 1.317 126 S CA -0.919 57.257 58.200 -0.040 0.000 1.012 126 S CB 0.868 64.028 63.200 -0.067 0.000 0.926 126 S HN 0.752 nan 8.310 nan 0.000 0.539 127 L N 1.256 122.430 121.223 -0.082 0.000 1.997 127 L HA -0.187 4.152 4.340 -0.001 0.000 0.216 127 L C 2.825 179.577 176.870 -0.197 0.000 1.074 127 L CA 2.398 57.170 54.840 -0.112 0.000 0.763 127 L CB -1.008 40.996 42.059 -0.092 0.000 0.890 127 L HN 1.013 nan 8.230 nan 0.000 0.434 128 R N -0.445 119.898 120.500 -0.261 0.000 2.091 128 R HA -0.198 4.141 4.340 -0.001 0.000 0.238 128 R C 1.791 177.662 176.300 -0.715 0.000 1.136 128 R CA 2.090 57.880 56.100 -0.517 0.000 0.959 128 R CB -0.107 29.937 30.300 -0.427 0.000 0.856 128 R HN 0.472 nan 8.270 nan 0.000 0.437 129 D N -1.071 119.117 120.400 -0.353 0.000 2.183 129 D HA -0.023 4.616 4.640 -0.001 0.000 0.205 129 D C 1.704 177.871 176.300 -0.223 0.000 0.962 129 D CA 1.276 55.165 54.000 -0.184 0.000 0.849 129 D CB -0.353 40.492 40.800 0.074 0.000 0.978 129 D HN 0.467 nan 8.370 nan 0.000 0.488 130 G N 1.560 110.205 108.800 -0.259 0.000 2.418 130 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 130 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 130 G C 1.604 176.272 174.900 -0.388 0.000 1.158 130 G CA 0.122 44.905 45.100 -0.529 0.000 0.771 130 G HN 0.214 nan 8.290 nan 0.000 0.545 131 L N -0.427 120.642 121.223 -0.257 0.000 1.970 131 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 131 L C 2.752 179.609 176.870 -0.023 0.000 1.071 131 L CA 1.863 56.618 54.840 -0.143 0.000 0.751 131 L CB -0.593 41.384 42.059 -0.138 0.000 0.889 131 L HN 0.257 nan 8.230 nan 0.000 0.432 132 Y N 0.149 120.345 120.300 -0.173 0.000 2.256 132 Y HA -0.215 4.334 4.550 -0.001 0.000 0.288 132 Y C 2.693 178.419 175.900 -0.290 0.000 1.155 132 Y CA 0.733 58.742 58.100 -0.153 0.000 1.203 132 Y CB -1.487 36.940 38.460 -0.055 0.000 0.980 132 Y HN 0.294 nan 8.280 nan 0.000 0.530 133 A N 0.301 122.847 122.820 -0.455 0.000 1.855 133 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 133 A C 2.428 179.701 177.584 -0.518 0.000 1.191 133 A CA 1.466 52.845 52.037 -1.096 0.000 0.613 133 A CB -1.048 17.096 19.000 -1.426 0.000 0.829 133 A HN 0.363 nan 8.150 nan 0.000 0.442 134 I N 0.111 120.470 120.570 -0.352 0.000 2.163 134 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 134 I C 2.721 178.735 176.117 -0.171 0.000 1.085 134 I CA 1.711 62.896 61.300 -0.192 0.000 1.347 134 I CB -0.286 37.631 38.000 -0.139 0.000 1.044 134 I HN 0.284 nan 8.210 nan 0.000 0.408 135 S N 0.751 116.341 115.700 -0.183 0.000 2.356 135 S HA -0.178 4.291 4.470 -0.001 0.000 0.223 135 S C 2.199 176.558 174.600 -0.402 0.000 1.032 135 S CA 1.379 59.373 58.200 -0.343 0.000 1.005 135 S CB -0.402 62.623 63.200 -0.291 0.000 0.867 135 S HN 0.571 nan 8.310 nan 0.000 0.449 136 A N 0.890 123.634 122.820 -0.126 0.000 1.969 136 A HA -0.000 4.319 4.320 -0.001 0.000 0.218 136 A C 2.295 179.978 177.584 0.165 0.000 1.169 136 A CA 1.189 53.272 52.037 0.077 0.000 0.635 136 A CB -0.676 18.526 19.000 0.337 0.000 0.810 136 A HN 0.347 nan 8.150 nan 0.000 0.445 137 V N -0.458 119.528 119.914 0.121 0.000 2.323 137 V HA -0.174 3.945 4.120 -0.001 0.000 0.244 137 V C 2.778 178.994 176.094 0.204 0.000 1.041 137 V CA 2.182 64.603 62.300 0.201 0.000 1.025 137 V CB -0.661 31.225 31.823 0.105 0.000 0.656 137 V HN 0.556 nan 8.190 nan 0.000 0.451 138 S N -0.864 114.857 115.700 0.036 0.000 2.353 138 S HA -0.247 4.222 4.470 -0.001 0.000 0.222 138 S C 1.788 176.569 174.600 0.301 0.000 1.035 138 S CA 1.918 60.159 58.200 0.068 0.000 1.025 138 S CB -0.496 62.658 63.200 -0.076 0.000 0.902 138 S HN 0.743 nan 8.310 nan 0.000 0.440 139 H N -1.018 118.166 119.070 0.191 0.000 2.387 139 H HA -0.061 4.494 4.556 -0.001 0.000 0.299 139 H C 2.014 177.478 175.328 0.226 0.000 1.090 139 H CA 1.329 57.490 56.048 0.189 0.000 1.332 139 H CB -0.136 29.722 29.762 0.160 0.000 1.386 139 H HN 0.390 nan 8.280 nan 0.000 0.516 140 F N 1.700 121.805 119.950 0.259 0.000 2.163 140 F HA -0.148 4.378 4.527 -0.001 0.000 0.297 140 F C 2.179 178.152 175.800 0.288 0.000 1.094 140 F CA 1.343 59.479 58.000 0.227 0.000 1.290 140 F CB -0.523 38.582 39.000 0.175 0.000 1.017 140 F HN -0.098 nan 8.300 nan 0.000 0.483 141 T N 1.723 116.373 114.554 0.160 0.000 2.746 141 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 141 T C 1.943 176.599 174.700 -0.073 0.000 1.039 141 T CA 1.362 63.514 62.100 0.088 0.000 1.142 141 T CB -0.455 68.611 68.868 0.331 0.000 0.866 141 T HN 0.072 nan 8.240 nan 0.000 0.444 142 L N 1.488 122.741 121.223 0.050 0.000 1.944 142 L HA -0.000 4.339 4.340 -0.001 0.000 0.218 142 L C 2.966 179.815 176.870 -0.034 0.000 1.075 142 L CA 2.117 56.955 54.840 -0.003 0.000 0.767 142 L CB -1.712 40.414 42.059 0.112 0.000 0.890 142 L HN 0.386 nan 8.230 nan 0.000 0.434 143 G N -1.620 107.184 108.800 0.007 0.000 2.462 143 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.220 143 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.220 143 G C 1.612 176.472 174.900 -0.067 0.000 1.121 143 G CA 1.036 46.132 45.100 -0.007 0.000 0.758 143 G HN 0.564 nan 8.290 nan 0.000 0.559 144 A N 0.013 122.734 122.820 -0.165 0.000 1.855 144 A HA 0.201 4.520 4.320 -0.001 0.000 0.213 144 A C 2.574 180.055 177.584 -0.171 0.000 1.195 144 A CA 1.487 53.409 52.037 -0.193 0.000 0.610 144 A CB -0.601 18.208 19.000 -0.319 0.000 0.837 144 A HN 0.198 nan 8.150 nan 0.000 0.444 145 V N 0.390 120.170 119.914 -0.223 0.000 2.295 145 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 145 V C 2.612 178.629 176.094 -0.127 0.000 1.049 145 V CA 2.012 64.185 62.300 -0.212 0.000 1.024 145 V CB -0.781 30.879 31.823 -0.272 0.000 0.648 145 V HN 0.554 nan 8.190 nan 0.000 0.447 146 L N -0.497 120.669 121.223 -0.095 0.000 1.989 146 L HA -0.202 4.137 4.340 -0.001 0.000 0.211 146 L C 2.736 179.588 176.870 -0.030 0.000 1.071 146 L CA 1.738 56.547 54.840 -0.051 0.000 0.749 146 L CB -0.703 41.337 42.059 -0.030 0.000 0.890 146 L HN 0.363 nan 8.230 nan 0.000 0.431 147 E N -0.367 119.818 120.200 -0.026 0.000 2.160 147 E HA -0.283 4.067 4.350 -0.001 0.000 0.195 147 E C 2.039 178.646 176.600 0.012 0.000 0.991 147 E CA 1.197 57.596 56.400 -0.002 0.000 0.810 147 E CB -0.046 29.648 29.700 -0.010 0.000 0.742 147 E HN 0.545 nan 8.360 nan 0.000 0.466 148 Q N 0.691 120.480 119.800 -0.018 0.000 1.990 148 Q HA -0.183 4.157 4.340 -0.001 0.000 0.200 148 Q C 2.218 178.224 176.000 0.010 0.000 0.980 148 Q CA 1.220 57.020 55.803 -0.004 0.000 0.832 148 Q CB 0.064 28.768 28.738 -0.055 0.000 0.897 148 Q HN 0.275 nan 8.270 nan 0.000 0.427 149 Q N 0.024 119.808 119.800 -0.028 0.000 2.077 149 Q HA -0.235 4.104 4.340 -0.001 0.000 0.206 149 Q C 1.968 177.960 176.000 -0.012 0.000 0.989 149 Q CA 1.665 57.449 55.803 -0.031 0.000 0.853 149 Q CB -0.041 28.668 28.738 -0.048 0.000 0.907 149 Q HN 0.262 nan 8.270 nan 0.000 0.418 150 E N -0.560 119.642 120.200 0.004 0.000 2.204 150 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 150 E C 1.553 178.172 176.600 0.030 0.000 0.989 150 E CA 1.040 57.447 56.400 0.012 0.000 0.824 150 E CB -0.026 29.686 29.700 0.021 0.000 0.756 150 E HN 0.373 nan 8.360 nan 0.000 0.477 151 H N -1.082 117.973 119.070 -0.024 0.000 2.343 151 H HA 0.038 4.594 4.556 -0.001 0.000 0.303 151 H C 1.773 177.089 175.328 -0.020 0.000 1.068 151 H CA 2.074 58.111 56.048 -0.019 0.000 1.359 151 H CB -0.253 29.498 29.762 -0.018 0.000 1.402 151 H HN 0.056 nan 8.280 nan 0.000 0.515 152 T N 0.529 115.021 114.554 -0.104 0.000 2.624 152 T HA -0.263 4.086 4.350 -0.001 0.000 0.268 152 T C 2.215 176.826 174.700 -0.149 0.000 1.041 152 T CA 1.902 63.925 62.100 -0.128 0.000 1.159 152 T CB -0.875 67.967 68.868 -0.044 0.000 0.863 152 T HN 0.537 nan 8.240 nan 0.000 0.434 153 A N 1.469 124.229 122.820 -0.101 0.000 1.873 153 A HA 0.321 4.641 4.320 -0.001 0.000 0.215 153 A C 2.101 179.628 177.584 -0.094 0.000 1.186 153 A CA 1.367 53.356 52.037 -0.080 0.000 0.616 153 A CB -0.785 18.185 19.000 -0.049 0.000 0.823 153 A HN 0.536 nan 8.150 nan 0.000 0.442 154 A N -0.225 122.531 122.820 -0.108 0.000 3.019 154 A HA 0.562 4.881 4.320 -0.001 0.000 0.262 154 A C 0.349 177.857 177.584 -0.126 0.000 1.509 154 A CA -0.207 51.777 52.037 -0.088 0.000 1.159 154 A CB -0.749 18.223 19.000 -0.047 0.000 1.042 154 A HN 0.414 nan 8.150 nan 0.000 0.641 166 L N 2.622 123.846 121.223 0.002 0.000 2.499 166 L HA 0.288 4.627 4.340 -0.001 0.000 0.273 166 L C -1.802 175.068 176.870 0.000 0.000 1.195 166 L CA -1.105 53.736 54.840 0.001 0.000 0.882 166 L CB 0.000 42.060 42.059 0.001 0.000 1.133 166 L HN 0.036 nan 8.230 nan 0.000 0.483 167 P HA 0.047 nan 4.420 nan 0.000 0.268 167 P C -1.782 175.517 177.300 -0.002 0.000 1.205 167 P CA -1.035 62.065 63.100 -0.001 0.000 0.771 167 P CB 0.105 31.804 31.700 -0.001 0.000 0.858 168 P HA -0.219 nan 4.420 nan 0.000 0.217 168 P C 1.243 178.541 177.300 -0.004 0.000 1.158 168 P CA 1.542 64.641 63.100 -0.003 0.000 0.887 168 P CB -0.005 31.694 31.700 -0.002 0.000 0.792 169 L N -1.200 120.021 121.223 -0.004 0.000 2.027 169 L HA -0.094 4.245 4.340 -0.001 0.000 0.206 169 L C 2.743 179.609 176.870 -0.007 0.000 1.074 169 L CA 1.326 56.162 54.840 -0.006 0.000 0.745 169 L CB -2.250 39.806 42.059 -0.006 0.000 0.898 169 L HN -0.035 nan 8.230 nan 0.000 0.433 170 L N -0.311 120.908 121.223 -0.007 0.000 2.042 170 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 170 L C 2.753 179.618 176.870 -0.009 0.000 1.076 170 L CA 1.673 56.508 54.840 -0.008 0.000 0.749 170 L CB -0.784 41.271 42.059 -0.006 0.000 0.893 170 L HN 0.248 nan 8.230 nan 0.000 0.432 171 R N 0.048 120.544 120.500 -0.006 0.000 2.112 171 R HA -0.279 4.060 4.340 -0.001 0.000 0.242 171 R C 2.298 178.594 176.300 -0.007 0.000 1.137 171 R CA 2.431 58.528 56.100 -0.005 0.000 0.944 171 R CB -0.568 29.730 30.300 -0.003 0.000 0.857 171 R HN 0.689 nan 8.270 nan 0.000 0.435 172 E N -0.626 119.569 120.200 -0.007 0.000 2.072 172 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 172 E C 1.885 178.477 176.600 -0.012 0.000 0.985 172 E CA 1.156 57.551 56.400 -0.009 0.000 0.801 172 E CB -0.149 29.546 29.700 -0.009 0.000 0.750 172 E HN 0.455 nan 8.360 nan 0.000 0.452 173 A N 0.822 123.633 122.820 -0.015 0.000 1.883 173 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 173 A C 2.075 179.645 177.584 -0.023 0.000 1.186 173 A CA 1.302 53.328 52.037 -0.019 0.000 0.624 173 A CB -0.702 18.287 19.000 -0.019 0.000 0.822 173 A HN 0.298 nan 8.150 nan 0.000 0.444 174 L N -0.147 121.063 121.223 -0.023 0.000 1.989 174 L HA -0.249 4.090 4.340 -0.001 0.000 0.211 174 L C 2.733 179.592 176.870 -0.019 0.000 1.071 174 L CA 2.249 57.073 54.840 -0.027 0.000 0.749 174 L CB -1.281 40.767 42.059 -0.018 0.000 0.890 174 L HN 0.506 nan 8.230 nan 0.000 0.431 175 Q N -0.831 118.963 119.800 -0.011 0.000 2.096 175 Q HA -0.250 4.090 4.340 -0.001 0.000 0.208 175 Q C 2.303 178.297 176.000 -0.010 0.000 0.993 175 Q CA 1.979 57.778 55.803 -0.007 0.000 0.862 175 Q CB -0.321 28.414 28.738 -0.005 0.000 0.915 175 Q HN 0.499 nan 8.270 nan 0.000 0.416 176 I N -0.323 120.238 120.570 -0.014 0.000 2.226 176 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 176 I C 2.388 178.495 176.117 -0.017 0.000 1.100 176 I CA 0.824 62.114 61.300 -0.016 0.000 1.374 176 I CB -0.146 37.840 38.000 -0.022 0.000 1.057 176 I HN 0.270 nan 8.210 nan 0.000 0.413 177 M N 0.731 120.316 119.600 -0.024 0.000 2.080 177 M HA -0.259 4.221 4.480 -0.001 0.000 0.260 177 M C 1.660 177.944 176.300 -0.026 0.000 1.068 177 M CA 1.997 57.277 55.300 -0.032 0.000 1.109 177 M CB -0.403 32.162 32.600 -0.057 0.000 1.342 177 M HN 0.123 nan 8.290 nan 0.000 0.405 178 D N -1.140 119.248 120.400 -0.020 0.000 2.162 178 D HA -0.041 4.598 4.640 -0.001 0.000 0.203 178 D C 2.015 178.319 176.300 0.007 0.000 0.967 178 D CA 1.149 55.150 54.000 0.002 0.000 0.840 178 D CB -0.362 40.447 40.800 0.015 0.000 0.972 178 D HN 0.269 nan 8.370 nan 0.000 0.482 179 S N 0.743 116.444 115.700 0.002 0.000 2.421 179 S HA -0.159 4.310 4.470 -0.001 0.000 0.239 179 S C 0.794 175.397 174.600 0.005 0.000 1.054 179 S CA 1.621 59.822 58.200 0.003 0.000 1.035 179 S CB -0.276 62.924 63.200 -0.000 0.000 0.840 179 S HN 0.520 nan 8.310 nan 0.000 0.475 180 D N -0.761 119.642 120.400 0.006 0.000 2.732 180 D HA 0.122 4.761 4.640 -0.001 0.000 0.292 180 D C -0.203 176.100 176.300 0.006 0.000 1.135 180 D CA -0.395 53.610 54.000 0.007 0.000 1.071 180 D CB 0.307 41.115 40.800 0.012 0.000 1.457 180 D HN 0.066 nan 8.370 nan 0.000 0.547 181 D N -1.094 119.306 120.400 0.000 0.000 2.389 181 D HA 0.009 4.648 4.640 -0.001 0.000 0.221 181 D C 1.425 177.718 176.300 -0.011 0.000 0.974 181 D CA 1.171 55.165 54.000 -0.010 0.000 0.923 181 D CB -0.515 40.268 40.800 -0.029 0.000 0.892 181 D HN 0.906 nan 8.370 nan 0.000 0.518 182 G N 0.848 109.654 108.800 0.009 0.000 2.141 182 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.231 182 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.231 182 G C 0.642 175.584 174.900 0.070 0.000 0.984 182 G CA 0.378 45.494 45.100 0.027 0.000 0.660 182 G HN 0.474 nan 8.290 nan 0.000 0.525 183 E N -0.460 119.779 120.200 0.064 0.000 2.107 183 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 183 E C 2.163 178.881 176.600 0.197 0.000 0.982 183 E CA 1.251 57.726 56.400 0.124 0.000 0.809 183 E CB -0.016 29.727 29.700 0.073 0.000 0.756 183 E HN 0.665 nan 8.360 nan 0.000 0.459 184 Q N -0.177 119.699 119.800 0.127 0.000 2.079 184 Q HA -0.111 4.228 4.340 -0.001 0.000 0.200 184 Q C 2.018 178.099 176.000 0.135 0.000 0.974 184 Q CA 1.358 57.230 55.803 0.114 0.000 0.840 184 Q CB -0.102 28.671 28.738 0.060 0.000 0.898 184 Q HN 0.314 nan 8.270 nan 0.000 0.430 185 A N -0.033 122.863 122.820 0.126 0.000 1.972 185 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 185 A C 1.771 179.520 177.584 0.274 0.000 1.169 185 A CA 1.133 53.254 52.037 0.141 0.000 0.635 185 A CB -0.738 18.330 19.000 0.113 0.000 0.810 185 A HN 0.599 nan 8.150 nan 0.000 0.446 186 F N 0.411 120.452 119.950 0.151 0.000 2.074 186 F HA -0.029 4.497 4.527 -0.001 0.000 0.293 186 F C 1.872 177.841 175.800 0.283 0.000 1.116 186 F CA 1.511 59.635 58.000 0.205 0.000 1.212 186 F CB -0.429 38.587 39.000 0.028 0.000 0.998 186 F HN 0.109 nan 8.300 nan 0.000 0.471 187 L N -0.274 121.021 121.223 0.119 0.000 2.081 187 L HA -0.283 4.057 4.340 -0.001 0.000 0.212 187 L C 2.531 179.398 176.870 -0.005 0.000 1.080 187 L CA 2.009 56.850 54.840 0.002 0.000 0.754 187 L CB -0.949 41.188 42.059 0.131 0.000 0.893 187 L HN 0.335 nan 8.230 nan 0.000 0.433 188 H N -0.591 118.463 119.070 -0.027 0.000 2.363 188 H HA -0.072 4.483 4.556 -0.001 0.000 0.301 188 H C 2.162 177.430 175.328 -0.100 0.000 1.074 188 H CA 1.387 57.408 56.048 -0.046 0.000 1.354 188 H CB -0.029 29.729 29.762 -0.007 0.000 1.397 188 H HN 0.233 nan 8.280 nan 0.000 0.516 189 G N 0.397 109.245 108.800 0.079 0.000 2.432 189 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.219 189 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.219 189 G C 1.591 176.211 174.900 -0.467 0.000 1.135 189 G CA 0.828 45.800 45.100 -0.213 0.000 0.767 189 G HN 0.392 nan 8.290 nan 0.000 0.550 190 L N 0.349 121.379 121.223 -0.322 0.000 2.141 190 L HA 0.056 4.395 4.340 -0.001 0.000 0.209 190 L C 2.489 179.239 176.870 -0.200 0.000 1.094 190 L CA 1.552 56.223 54.840 -0.282 0.000 0.763 190 L CB -0.189 41.664 42.059 -0.344 0.000 0.908 190 L HN 0.077 nan 8.230 nan 0.000 0.437 191 E N -0.748 119.330 120.200 -0.204 0.000 2.076 191 E HA -0.076 4.274 4.350 -0.001 0.000 0.190 191 E C 2.272 178.755 176.600 -0.195 0.000 0.979 191 E CA 1.240 57.531 56.400 -0.182 0.000 0.807 191 E CB -0.293 29.279 29.700 -0.214 0.000 0.761 191 E HN 0.470 nan 8.360 nan 0.000 0.454 192 S N 1.536 117.088 115.700 -0.246 0.000 2.356 192 S HA -0.110 4.360 4.470 -0.001 0.000 0.223 192 S C 2.174 176.626 174.600 -0.248 0.000 1.032 192 S CA 0.746 58.809 58.200 -0.229 0.000 1.005 192 S CB -0.393 62.672 63.200 -0.226 0.000 0.867 192 S HN 0.158 nan 8.310 nan 0.000 0.449 193 L N 1.158 122.199 121.223 -0.302 0.000 1.978 193 L HA -0.194 4.145 4.340 -0.001 0.000 0.218 193 L C 2.322 179.084 176.870 -0.180 0.000 1.075 193 L CA 1.570 56.224 54.840 -0.310 0.000 0.767 193 L CB -0.514 41.431 42.059 -0.190 0.000 0.890 193 L HN 0.328 nan 8.230 nan 0.000 0.434 194 I N -0.990 119.594 120.570 0.022 0.000 2.208 194 I HA -0.321 3.848 4.170 -0.001 0.000 0.245 194 I C 2.716 178.924 176.117 0.152 0.000 1.097 194 I CA 1.015 62.443 61.300 0.213 0.000 1.363 194 I CB -0.309 37.745 38.000 0.090 0.000 1.051 194 I HN 0.262 nan 8.210 nan 0.000 0.413 195 R N 1.503 122.001 120.500 -0.003 0.000 2.092 195 R HA -0.086 4.253 4.340 -0.001 0.000 0.231 195 R C 2.176 178.475 176.300 -0.001 0.000 1.119 195 R CA 1.597 57.696 56.100 -0.002 0.000 0.970 195 R CB -1.151 29.111 30.300 -0.063 0.000 0.864 195 R HN 0.360 nan 8.270 nan 0.000 0.440 196 G N -0.906 107.816 108.800 -0.129 0.000 2.422 196 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 196 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 196 G C 1.056 175.879 174.900 -0.129 0.000 1.146 196 G CA 0.642 45.626 45.100 -0.194 0.000 0.769 196 G HN 0.293 nan 8.290 nan 0.000 0.547 197 F N 1.208 121.278 119.950 0.200 0.000 2.186 197 F HA 0.101 4.627 4.527 -0.001 0.000 0.299 197 F C 2.664 178.682 175.800 0.364 0.000 1.090 197 F CA 0.900 59.067 58.000 0.277 0.000 1.307 197 F CB -0.506 38.695 39.000 0.335 0.000 1.019 197 F HN 0.220 nan 8.300 nan 0.000 0.489 198 E N 0.061 120.661 120.200 0.667 0.000 2.058 198 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 198 E C 2.423 179.177 176.600 0.258 0.000 0.997 198 E CA 1.708 58.431 56.400 0.538 0.000 0.801 198 E CB -0.596 29.295 29.700 0.320 0.000 0.746 198 E HN 0.175 nan 8.360 nan 0.000 0.450 199 V N 1.328 121.337 119.914 0.158 0.000 2.332 199 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 199 V C 2.506 178.646 176.094 0.076 0.000 1.055 199 V CA 2.169 64.518 62.300 0.081 0.000 1.038 199 V CB -0.507 31.338 31.823 0.037 0.000 0.651 199 V HN 0.246 nan 8.190 nan 0.000 0.450 200 Q N 0.033 119.897 119.800 0.108 0.000 2.030 200 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 200 Q C 2.145 178.169 176.000 0.040 0.000 0.986 200 Q CA 2.069 57.931 55.803 0.098 0.000 0.843 200 Q CB -0.670 28.178 28.738 0.183 0.000 0.904 200 Q HN 0.544 nan 8.270 nan 0.000 0.420 201 L N 0.279 121.510 121.223 0.013 0.000 1.990 201 L HA -0.238 4.101 4.340 -0.001 0.000 0.213 201 L C 2.380 179.186 176.870 -0.108 0.000 1.072 201 L CA 2.510 57.238 54.840 -0.187 0.000 0.755 201 L CB -1.046 40.812 42.059 -0.336 0.000 0.889 201 L HN 0.650 nan 8.230 nan 0.000 0.432 202 T N -3.042 111.503 114.554 -0.015 0.000 2.777 202 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 202 T C 1.863 176.554 174.700 -0.015 0.000 1.040 202 T CA 0.962 63.057 62.100 -0.008 0.000 1.141 202 T CB -0.439 68.447 68.868 0.030 0.000 0.868 202 T HN 0.390 nan 8.240 nan 0.000 0.444 203 A N 2.833 125.651 122.820 -0.004 0.000 1.873 203 A HA 0.264 4.583 4.320 -0.001 0.000 0.215 203 A C 1.958 179.532 177.584 -0.016 0.000 1.186 203 A CA 1.900 53.934 52.037 -0.005 0.000 0.616 203 A CB -0.824 18.179 19.000 0.005 0.000 0.823 203 A HN 0.956 nan 8.150 nan 0.000 0.442 204 L N -2.821 118.389 121.223 -0.022 0.000 3.958 204 L HA -0.373 3.966 4.340 -0.001 0.000 0.053 204 L C 1.554 178.415 176.870 -0.016 0.000 3.934 204 L CA 2.050 56.873 54.840 -0.029 0.000 1.110 204 L CB -1.675 40.354 42.059 -0.051 0.000 3.272 204 L HN 0.248 nan 8.230 nan 0.000 0.796 205 L N -0.579 120.633 121.223 -0.018 0.000 2.418 205 L HA 0.133 4.472 4.340 -0.001 0.000 0.218 205 L C 1.346 178.212 176.870 -0.008 0.000 1.125 205 L CA 0.946 55.779 54.840 -0.012 0.000 0.835 205 L CB -0.839 41.211 42.059 -0.015 0.000 0.953 205 L HN 0.659 nan 8.230 nan 0.000 0.454 206 Q N 0.955 120.750 119.800 -0.008 0.000 2.311 206 Q HA 0.090 4.430 4.340 -0.001 0.000 0.272 206 Q C -0.065 175.934 176.000 -0.001 0.000 1.012 206 Q CA 0.293 56.093 55.803 -0.005 0.000 0.891 206 Q CB 0.348 29.083 28.738 -0.005 0.000 1.201 206 Q HN 0.160 nan 8.270 nan 0.000 0.391 207 I N 3.742 124.312 120.570 -0.000 0.000 2.775 207 I HA -0.017 4.152 4.170 -0.001 0.000 0.290 207 I C 0.320 176.438 176.117 0.003 0.000 1.203 207 I CA 0.348 61.650 61.300 0.002 0.000 1.433 207 I CB 0.124 38.126 38.000 0.002 0.000 1.354 207 I HN 0.425 nan 8.210 nan 0.000 0.579 208 V N 0.000 119.917 119.914 0.005 0.000 2.409 208 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 208 V CA 0.000 62.303 62.300 0.005 0.000 1.235 208 V CB 0.000 31.828 31.823 0.008 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556