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 1ykp_1_G DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.532 122.103 120.570 0.002 0.000 2.379 2 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 2 I C 0.354 176.472 176.117 0.002 0.000 1.063 2 I CA -0.115 61.186 61.300 0.002 0.000 1.351 2 I CB 0.250 38.251 38.000 0.002 0.000 1.410 2 I HN 0.285 nan 8.210 nan 0.000 0.505 3 E N 5.916 126.117 120.200 0.002 0.000 2.216 3 E HA 0.433 4.783 4.350 -0.000 0.000 0.279 3 E C -0.375 176.227 176.600 0.002 0.000 0.997 3 E CA -0.846 55.555 56.400 0.002 0.000 0.817 3 E CB 2.531 32.231 29.700 0.001 0.000 1.096 3 E HN 0.238 nan 8.360 nan 0.000 0.393 4 L N 1.436 122.660 121.223 0.002 0.000 2.687 4 L HA 0.414 4.754 4.340 -0.000 0.000 0.252 4 L C 0.376 177.247 176.870 0.002 0.000 1.115 4 L CA -0.946 53.896 54.840 0.002 0.000 0.893 4 L CB 0.044 42.105 42.059 0.003 0.000 1.670 4 L HN 0.460 nan 8.230 nan 0.000 0.531 5 L N 2.244 123.468 121.223 0.001 0.000 2.416 5 L HA 0.225 4.565 4.340 -0.000 0.000 0.272 5 L C -1.782 175.089 176.870 0.002 0.000 1.161 5 L CA -1.630 53.211 54.840 0.001 0.000 0.845 5 L CB 0.130 42.189 42.059 0.000 0.000 1.119 5 L HN 0.453 nan 8.230 nan 0.000 0.464 6 P HA 0.065 nan 4.420 nan 0.000 0.271 6 P C -0.497 176.805 177.300 0.004 0.000 1.218 6 P CA -0.390 62.711 63.100 0.002 0.000 0.780 6 P CB 0.613 32.314 31.700 0.002 0.000 0.901 7 E N 0.701 120.905 120.200 0.005 0.000 2.398 7 E HA 0.071 4.421 4.350 -0.000 0.000 0.263 7 E C -0.390 176.215 176.600 0.009 0.000 1.046 7 E CA -0.187 56.218 56.400 0.009 0.000 0.908 7 E CB 0.426 30.134 29.700 0.013 0.000 0.963 7 E HN 0.329 nan 8.360 nan 0.000 0.431 8 T N 5.404 119.964 114.554 0.010 0.000 2.888 8 T HA 0.134 4.484 4.350 -0.000 0.000 0.301 8 T C -2.228 172.482 174.700 0.015 0.000 1.001 8 T CA -0.898 61.208 62.100 0.010 0.000 1.147 8 T CB 0.577 69.450 68.868 0.008 0.000 0.931 8 T HN 0.367 nan 8.240 nan 0.000 0.541 9 P HA 0.193 nan 4.420 nan 0.000 0.271 9 P C -0.156 177.158 177.300 0.023 0.000 1.216 9 P CA -0.280 62.828 63.100 0.013 0.000 0.771 9 P CB 0.552 32.256 31.700 0.007 0.000 0.864 10 S N 2.578 118.299 115.700 0.034 0.000 2.576 10 S HA 0.117 4.587 4.470 -0.000 0.000 0.272 10 S C -0.319 174.304 174.600 0.038 0.000 1.352 10 S CA -0.067 58.166 58.200 0.055 0.000 1.021 10 S CB -0.078 63.165 63.200 0.071 0.000 0.887 10 S HN 0.323 nan 8.310 nan 0.000 0.542 11 Q N 0.778 120.608 119.800 0.049 0.000 2.456 11 Q HA 0.270 4.610 4.340 -0.000 0.000 0.284 11 Q C -0.233 175.796 176.000 0.048 0.000 1.061 11 Q CA -0.661 55.161 55.803 0.032 0.000 0.799 11 Q CB 1.444 30.193 28.738 0.017 0.000 1.445 11 Q HN 0.818 nan 8.270 nan 0.000 0.411 12 T N -0.436 114.137 114.554 0.031 0.000 2.724 12 T HA 0.152 4.502 4.350 -0.000 0.000 0.324 12 T C 0.989 175.712 174.700 0.039 0.000 1.071 12 T CA 0.944 63.068 62.100 0.040 0.000 1.061 12 T CB 0.418 69.294 68.868 0.013 0.000 0.990 12 T HN 0.644 nan 8.240 nan 0.000 0.543 13 A N 1.702 124.550 122.820 0.046 0.000 2.147 13 A HA 0.560 4.880 4.320 -0.000 0.000 0.211 13 A C 1.411 178.957 177.584 -0.063 0.000 1.160 13 A CA 0.852 52.879 52.037 -0.017 0.000 0.781 13 A CB -1.186 17.807 19.000 -0.011 0.000 0.842 13 A HN 1.975 nan 8.150 nan 0.000 0.475 14 G N -0.416 108.357 108.800 -0.045 0.000 2.856 14 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.674 14 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.674 14 G C -1.133 173.677 174.900 -0.151 0.000 1.519 14 G CA -0.184 44.867 45.100 -0.081 0.000 0.940 14 G HN 0.194 nan 8.290 nan 0.000 0.564 15 P HA -0.084 nan 4.420 nan 0.000 0.220 15 P C 0.709 177.770 177.300 -0.398 0.000 1.148 15 P CA 1.611 64.464 63.100 -0.411 0.000 0.803 15 P CB -0.019 31.256 31.700 -0.708 0.000 0.782 16 Y N -0.870 119.421 120.300 -0.015 0.000 2.645 16 Y HA 0.160 4.710 4.550 -0.000 0.000 0.307 16 Y C 2.182 178.027 175.900 -0.093 0.000 1.151 16 Y CA -0.623 57.470 58.100 -0.011 0.000 1.291 16 Y CB -1.001 37.456 38.460 -0.004 0.000 1.135 16 Y HN -0.211 nan 8.280 nan 0.000 0.523 17 V N -0.011 119.803 119.914 -0.167 0.000 2.469 17 V HA -0.351 3.769 4.120 -0.000 0.000 0.251 17 V C 1.796 177.720 176.094 -0.283 0.000 1.064 17 V CA 2.320 64.436 62.300 -0.307 0.000 1.066 17 V CB -0.251 31.301 31.823 -0.451 0.000 0.667 17 V HN 0.601 nan 8.190 nan 0.000 0.461 18 H N 0.526 119.566 119.070 -0.050 0.000 2.422 18 H HA -0.136 4.420 4.556 0.000 0.000 0.298 18 H C 2.303 177.585 175.328 -0.077 0.000 1.098 18 H CA 2.157 58.178 56.048 -0.045 0.000 1.315 18 H CB -0.378 29.411 29.762 0.046 0.000 1.382 18 H HN 0.643 nan 8.280 nan 0.000 0.523 19 I N -1.131 119.491 120.570 0.087 0.000 2.361 19 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 19 I C 2.139 178.228 176.117 -0.046 0.000 1.133 19 I CA 2.025 63.333 61.300 0.013 0.000 1.413 19 I CB -0.352 37.653 38.000 0.008 0.000 1.073 19 I HN 0.228 nan 8.210 nan 0.000 0.424 20 G N 0.766 109.512 108.800 -0.091 0.000 2.921 20 G HA2 0.285 4.245 3.960 -0.000 0.000 0.213 20 G HA3 0.285 4.245 3.960 -0.000 0.000 0.213 20 G C 1.415 176.227 174.900 -0.146 0.000 1.143 20 G CA -0.021 45.010 45.100 -0.116 0.000 0.764 20 G HN 0.410 nan 8.290 nan 0.000 0.542 21 L N -0.724 120.377 121.223 -0.203 0.000 2.948 21 L HA 0.430 4.770 4.340 -0.000 0.000 0.259 21 L C 0.943 177.790 176.870 -0.039 0.000 1.136 21 L CA 0.227 54.923 54.840 -0.239 0.000 0.959 21 L CB 0.972 42.610 42.059 -0.701 0.000 1.370 21 L HN 0.149 nan 8.230 nan 0.000 0.552 22 A N 0.029 122.832 122.820 -0.028 0.000 3.216 22 A HA 0.428 4.748 4.320 -0.000 0.000 0.321 22 A C 0.473 177.920 177.584 -0.229 0.000 1.042 22 A CA -0.306 51.665 52.037 -0.110 0.000 0.838 22 A CB 0.271 19.447 19.000 0.294 0.000 1.136 22 A HN 0.053 nan 8.150 nan 0.000 0.483 23 L N 0.365 121.441 121.223 -0.245 0.000 2.042 23 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 23 L C 2.398 179.151 176.870 -0.195 0.000 1.076 23 L CA 2.448 57.183 54.840 -0.174 0.000 0.749 23 L CB -0.423 41.560 42.059 -0.128 0.000 0.893 23 L HN 0.817 nan 8.230 nan 0.000 0.432 24 E N -0.525 119.488 120.200 -0.311 0.000 2.031 24 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 24 E C 2.222 178.696 176.600 -0.210 0.000 0.994 24 E CA 1.170 57.411 56.400 -0.265 0.000 0.800 24 E CB -0.112 29.366 29.700 -0.371 0.000 0.752 24 E HN 0.454 nan 8.360 nan 0.000 0.447 25 A N 0.766 123.416 122.820 -0.284 0.000 2.019 25 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 25 A C 2.184 179.661 177.584 -0.179 0.000 1.164 25 A CA 1.502 53.427 52.037 -0.186 0.000 0.644 25 A CB -0.474 18.427 19.000 -0.165 0.000 0.805 25 A HN 0.367 nan 8.150 nan 0.000 0.449 26 A N -1.182 121.563 122.820 -0.124 0.000 2.235 26 A HA 0.409 4.729 4.320 -0.000 0.000 0.208 26 A C 1.629 179.187 177.584 -0.043 0.000 1.172 26 A CA 0.985 52.998 52.037 -0.041 0.000 0.786 26 A CB -1.188 17.824 19.000 0.021 0.000 0.804 26 A HN 1.868 nan 8.150 nan 0.000 0.479 27 G N -0.069 108.693 108.800 -0.064 0.000 2.338 27 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.296 27 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.296 27 G C -0.398 174.472 174.900 -0.050 0.000 1.040 27 G CA 0.366 45.436 45.100 -0.050 0.000 1.004 27 G HN 0.487 nan 8.290 nan 0.000 0.509 28 N N 0.234 118.896 118.700 -0.063 0.000 2.292 28 N HA 0.638 5.378 4.740 -0.000 0.000 0.303 28 N C -2.151 173.323 175.510 -0.059 0.000 1.140 28 N CA -1.679 51.337 53.050 -0.056 0.000 0.788 28 N CB 1.965 40.419 38.487 -0.054 0.000 1.361 28 N HN 0.098 nan 8.380 nan 0.000 0.489 29 P HA 0.025 nan 4.420 nan 0.000 0.266 29 P C -0.051 177.219 177.300 -0.049 0.000 1.195 29 P CA -0.021 63.054 63.100 -0.042 0.000 0.768 29 P CB 0.179 31.861 31.700 -0.031 0.000 0.838 30 T N 0.870 115.395 114.554 -0.048 0.000 2.862 30 T HA 0.504 4.854 4.350 -0.000 0.000 0.276 30 T C 0.531 175.216 174.700 -0.024 0.000 0.974 30 T CA -0.743 61.328 62.100 -0.048 0.000 0.966 30 T CB 1.158 69.991 68.868 -0.059 0.000 1.072 30 T HN 0.302 nan 8.240 nan 0.000 0.538 31 R N -0.030 120.462 120.500 -0.013 0.000 2.527 31 R HA 0.368 4.708 4.340 -0.000 0.000 0.243 31 R C 1.100 177.410 176.300 0.017 0.000 1.206 31 R CA -0.831 55.270 56.100 0.002 0.000 1.134 31 R CB 0.207 30.511 30.300 0.007 0.000 1.347 31 R HN 0.630 nan 8.270 nan 0.000 0.580 32 D N 0.819 121.233 120.400 0.024 0.000 2.149 32 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 32 D C -0.052 176.280 176.300 0.053 0.000 0.990 32 D CA 1.672 55.693 54.000 0.034 0.000 0.839 32 D CB 0.260 41.080 40.800 0.033 0.000 0.948 32 D HN 0.329 nan 8.370 nan 0.000 0.460 33 Q N 0.499 120.338 119.800 0.065 0.000 2.330 33 Q HA 0.344 4.684 4.340 -0.000 0.000 0.269 33 Q C -0.742 175.325 176.000 0.112 0.000 1.022 33 Q CA -0.518 55.346 55.803 0.102 0.000 0.796 33 Q CB 2.473 31.278 28.738 0.112 0.000 1.271 33 Q HN -0.040 nan 8.270 nan 0.000 0.450 34 E N 2.587 122.879 120.200 0.153 0.000 2.272 34 E HA 0.396 4.746 4.350 -0.000 0.000 0.269 34 E C -0.712 176.067 176.600 0.298 0.000 0.877 34 E CA -0.691 55.813 56.400 0.175 0.000 0.755 34 E CB 2.330 32.102 29.700 0.120 0.000 1.192 34 E HN 0.559 nan 8.360 nan 0.000 0.422 35 I N 2.805 123.555 120.570 0.301 0.000 2.308 35 I HA 0.200 4.370 4.170 -0.000 0.000 0.293 35 I C 0.353 176.777 176.117 0.511 0.000 1.078 35 I CA -0.017 61.489 61.300 0.343 0.000 1.292 35 I CB 0.518 38.633 38.000 0.192 0.000 1.423 35 I HN 0.267 nan 8.210 nan 0.000 0.493 36 W N 5.350 126.741 121.300 0.151 0.000 3.686 36 W HA 0.178 4.838 4.660 -0.000 0.000 0.353 36 W C 0.774 177.342 176.519 0.082 0.000 1.210 36 W CA -0.672 56.742 57.345 0.115 0.000 0.925 36 W CB 1.187 30.722 29.460 0.127 0.000 1.801 36 W HN 0.491 nan 8.180 nan 0.000 0.624 37 N N 1.415 119.678 118.700 -0.728 0.000 2.362 37 N HA 0.034 4.774 4.740 -0.000 0.000 0.204 37 N C -0.387 175.058 175.510 -0.108 0.000 1.166 37 N CA 0.344 53.080 53.050 -0.525 0.000 0.831 37 N CB -0.101 37.882 38.487 -0.840 0.000 1.008 37 N HN 0.138 nan 8.380 nan 0.000 0.472 38 R N 0.672 121.178 120.500 0.009 0.000 2.275 38 R HA 0.279 4.619 4.340 -0.000 0.000 0.326 38 R C 0.046 176.362 176.300 0.027 0.000 0.973 38 R CA -0.529 55.629 56.100 0.097 0.000 0.854 38 R CB 1.196 31.559 30.300 0.105 0.000 1.156 38 R HN 0.078 nan 8.270 nan 0.000 0.487 39 L N 1.712 122.929 121.223 -0.010 0.000 2.354 39 L HA 0.230 4.570 4.340 -0.000 0.000 0.212 39 L C 0.816 177.579 176.870 -0.179 0.000 1.091 39 L CA 0.967 55.697 54.840 -0.183 0.000 0.828 39 L CB 0.191 42.085 42.059 -0.276 0.000 0.973 39 L HN 0.509 nan 8.230 nan 0.000 0.461 40 A N -0.426 122.434 122.820 0.067 0.000 2.331 40 A HA 0.558 4.878 4.320 -0.000 0.000 0.320 40 A C -0.226 177.459 177.584 0.167 0.000 1.138 40 A CA -0.614 51.533 52.037 0.184 0.000 0.790 40 A CB 0.737 19.833 19.000 0.160 0.000 1.206 40 A HN 0.005 nan 8.150 nan 0.000 0.470 41 K N 2.507 123.004 120.400 0.162 0.000 2.118 41 K HA 0.300 4.620 4.320 -0.000 0.000 0.264 41 K C -1.826 174.905 176.600 0.217 0.000 1.000 41 K CA -1.730 54.638 56.287 0.136 0.000 0.929 41 K CB 1.123 33.675 32.500 0.087 0.000 1.021 41 K HN 0.318 nan 8.250 nan 0.000 0.463 42 P HA -0.226 nan 4.420 nan 0.000 0.217 42 P C 0.123 177.437 177.300 0.024 0.000 1.151 42 P CA 1.386 64.509 63.100 0.039 0.000 0.849 42 P CB 0.097 31.785 31.700 -0.021 0.000 0.787 43 D N -1.138 119.301 120.400 0.065 0.000 2.663 43 D HA 0.152 4.792 4.640 -0.000 0.000 0.243 43 D C 0.092 176.461 176.300 0.115 0.000 1.218 43 D CA -0.177 53.858 54.000 0.059 0.000 0.846 43 D CB -0.459 40.361 40.800 0.033 0.000 1.014 43 D HN 0.046 nan 8.370 nan 0.000 0.476 44 A N 1.417 124.372 122.820 0.226 0.000 2.312 44 A HA 0.600 4.920 4.320 -0.000 0.000 0.328 44 A C -2.456 175.215 177.584 0.145 0.000 1.158 44 A CA -1.493 50.637 52.037 0.155 0.000 0.821 44 A CB 0.781 19.868 19.000 0.144 0.000 1.170 44 A HN 0.046 nan 8.150 nan 0.000 0.490 45 P HA 0.470 nan 4.420 nan 0.000 0.269 45 P C 0.444 177.685 177.300 -0.098 0.000 1.209 45 P CA 1.074 64.157 63.100 -0.028 0.000 0.776 45 P CB 0.770 32.425 31.700 -0.075 0.000 0.876 46 G N 0.696 109.461 108.800 -0.058 0.000 2.353 46 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.615 46 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.615 46 G C -1.498 173.391 174.900 -0.019 0.000 1.280 46 G CA -0.791 44.238 45.100 -0.118 0.000 1.000 46 G HN 0.669 nan 8.290 nan 0.000 0.516 47 E N 0.449 120.605 120.200 -0.073 0.000 2.089 47 E HA 0.294 4.644 4.350 -0.000 0.000 0.284 47 E C -0.043 176.580 176.600 0.039 0.000 1.023 47 E CA -0.556 55.851 56.400 0.011 0.000 0.819 47 E CB 0.032 29.707 29.700 -0.041 0.000 1.076 47 E HN 0.510 nan 8.360 nan 0.000 0.396 48 H N 5.595 124.657 119.070 -0.012 0.000 2.975 48 H HA 0.134 4.690 4.556 -0.000 0.000 0.303 48 H C 0.454 175.814 175.328 0.053 0.000 1.023 48 H CA 0.209 56.274 56.048 0.029 0.000 1.473 48 H CB 0.323 30.113 29.762 0.047 0.000 1.498 48 H HN 0.474 nan 8.280 nan 0.000 0.549 49 I N 0.912 121.572 120.570 0.150 0.000 2.957 49 I HA 0.452 4.622 4.170 -0.000 0.000 0.310 49 I C -1.207 175.009 176.117 0.164 0.000 1.063 49 I CA -1.440 59.963 61.300 0.172 0.000 1.033 49 I CB 2.227 40.361 38.000 0.224 0.000 1.230 49 I HN 0.249 nan 8.210 nan 0.000 0.447 50 L N 4.341 125.652 121.223 0.147 0.000 2.333 50 L HA 0.641 4.981 4.340 -0.000 0.000 0.280 50 L C -1.442 175.482 176.870 0.091 0.000 1.004 50 L CA -0.290 54.580 54.840 0.050 0.000 0.820 50 L CB 1.515 43.590 42.059 0.027 0.000 1.247 50 L HN 0.620 nan 8.230 nan 0.000 0.416 51 L N 6.357 127.612 121.223 0.055 0.000 2.325 51 L HA 0.688 5.028 4.340 -0.000 0.000 0.278 51 L C -0.860 175.921 176.870 -0.149 0.000 1.023 51 L CA -0.948 53.964 54.840 0.121 0.000 0.811 51 L CB 1.781 44.033 42.059 0.322 0.000 1.249 51 L HN 0.585 nan 8.230 nan 0.000 0.431 52 L N 0.610 121.599 121.223 -0.389 0.000 2.540 52 L HA 1.049 5.389 4.340 -0.000 0.000 0.256 52 L C -0.687 175.558 176.870 -1.040 0.000 1.001 52 L CA -0.434 53.881 54.840 -0.875 0.000 0.843 52 L CB 1.171 42.968 42.059 -0.437 0.000 1.436 52 L HN 0.649 nan 8.230 nan 0.000 0.410 53 G N 0.720 108.623 108.800 -1.494 0.000 2.506 53 G HA2 0.551 4.511 3.960 -0.000 0.000 0.292 53 G HA3 0.551 4.511 3.960 -0.000 0.000 0.292 53 G C -1.988 172.561 174.900 -0.586 0.000 1.425 53 G CA -0.551 44.098 45.100 -0.752 0.000 0.788 53 G HN 0.787 nan 8.290 nan 0.000 0.490 54 Q N -1.404 118.299 119.800 -0.162 0.000 2.418 54 Q HA 0.746 5.086 4.340 -0.000 0.000 0.276 54 Q C -0.955 175.034 176.000 -0.018 0.000 1.081 54 Q CA -1.039 54.689 55.803 -0.125 0.000 0.864 54 Q CB 3.038 31.645 28.738 -0.220 0.000 1.384 54 Q HN 0.379 nan 8.270 nan 0.000 0.467 55 V N 1.212 121.031 119.914 -0.157 0.000 2.495 55 V HA 0.430 4.550 4.120 -0.000 0.000 0.298 55 V C -1.386 174.479 176.094 -0.381 0.000 1.031 55 V CA -0.726 61.510 62.300 -0.107 0.000 0.871 55 V CB 0.815 32.659 31.823 0.035 0.000 0.988 55 V HN 0.587 nan 8.190 nan 0.000 0.432 56 Y N 2.219 122.541 120.300 0.036 0.000 2.468 56 Y HA 0.542 5.091 4.550 -0.000 0.000 0.342 56 Y C 0.425 176.339 175.900 0.023 0.000 1.021 56 Y CA -1.023 57.088 58.100 0.019 0.000 1.079 56 Y CB 1.533 39.987 38.460 -0.009 0.000 1.226 56 Y HN 0.840 nan 8.280 nan 0.000 0.460 57 D N -0.188 120.296 120.400 0.141 0.000 2.469 57 D HA 0.209 4.849 4.640 -0.000 0.000 0.278 57 D C 1.495 177.844 176.300 0.083 0.000 1.231 57 D CA -0.290 53.770 54.000 0.099 0.000 1.075 57 D CB -0.003 40.847 40.800 0.084 0.000 1.121 57 D HN 0.630 nan 8.370 nan 0.000 0.571 58 G N -1.191 107.640 108.800 0.052 0.000 2.470 58 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 58 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 58 G C 1.096 175.988 174.900 -0.013 0.000 1.121 58 G CA 0.281 45.396 45.100 0.024 0.000 0.766 58 G HN 0.405 nan 8.290 nan 0.000 0.553 59 N N 0.370 119.050 118.700 -0.034 0.000 2.422 59 N HA 0.100 4.840 4.740 -0.000 0.000 0.181 59 N C 1.600 176.900 175.510 -0.349 0.000 1.080 59 N CA 0.909 53.863 53.050 -0.161 0.000 0.893 59 N CB 0.346 38.763 38.487 -0.116 0.000 0.973 59 N HN 0.391 nan 8.380 nan 0.000 0.456 60 G N 0.464 109.168 108.800 -0.160 0.000 2.140 60 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.211 60 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.211 60 G C -0.567 174.340 174.900 0.012 0.000 1.013 60 G CA -0.284 44.770 45.100 -0.078 0.000 0.705 60 G HN 0.538 nan 8.290 nan 0.000 0.508 61 H N -0.655 118.515 119.070 0.167 0.000 2.481 61 H HA 0.554 5.109 4.556 -0.000 0.000 0.333 61 H C 0.939 176.258 175.328 -0.015 0.000 1.066 61 H CA -1.180 54.914 56.048 0.078 0.000 1.209 61 H CB 1.248 31.032 29.762 0.037 0.000 1.445 61 H HN 0.200 nan 8.280 nan 0.000 0.488 62 L N 3.176 124.414 121.223 0.025 0.000 2.559 62 L HA -0.036 4.304 4.340 -0.000 0.000 0.282 62 L C -0.185 176.584 176.870 -0.168 0.000 1.232 62 L CA 0.010 54.722 54.840 -0.212 0.000 0.885 62 L CB 0.205 42.137 42.059 -0.213 0.000 1.131 62 L HN 0.375 nan 8.230 nan 0.000 0.498 63 V N 5.112 124.914 119.914 -0.187 0.000 2.333 63 V HA 0.234 4.354 4.120 -0.000 0.000 0.274 63 V C 0.808 176.819 176.094 -0.139 0.000 1.028 63 V CA -0.274 61.956 62.300 -0.116 0.000 0.851 63 V CB 1.095 32.891 31.823 -0.044 0.000 1.000 63 V HN 0.710 nan 8.190 nan 0.000 0.456 64 R N 2.284 122.637 120.500 -0.245 0.000 2.468 64 R HA 0.180 4.520 4.340 -0.000 0.000 0.280 64 R C -0.170 176.066 176.300 -0.106 0.000 0.963 64 R CA 0.104 56.009 56.100 -0.326 0.000 1.083 64 R CB 0.349 30.097 30.300 -0.921 0.000 1.200 64 R HN 0.863 nan 8.270 nan 0.000 0.541 65 D N -0.925 119.518 120.400 0.071 0.000 2.760 65 D HA -0.007 4.633 4.640 -0.000 0.000 0.314 65 D C -0.082 176.338 176.300 0.199 0.000 1.464 65 D CA -0.382 53.788 54.000 0.283 0.000 0.797 65 D CB 0.175 41.145 40.800 0.283 0.000 1.149 65 D HN -0.078 nan 8.370 nan 0.000 0.455 66 S N 0.037 115.865 115.700 0.212 0.000 2.617 66 S HA 0.675 5.145 4.470 -0.000 0.000 0.269 66 S C -0.563 174.231 174.600 0.324 0.000 1.292 66 S CA -0.696 57.626 58.200 0.204 0.000 1.010 66 S CB 0.912 64.193 63.200 0.136 0.000 0.944 66 S HN 0.284 nan 8.310 nan 0.000 0.536 67 F N 2.207 122.228 119.950 0.117 0.000 2.615 67 F HA 0.695 5.222 4.527 -0.000 0.000 0.312 67 F C -2.321 173.554 175.800 0.126 0.000 1.119 67 F CA -0.957 57.121 58.000 0.130 0.000 0.979 67 F CB 1.106 40.137 39.000 0.051 0.000 1.266 67 F HN 0.558 nan 8.300 nan 0.000 0.444 68 L N 5.075 125.849 121.223 -0.749 0.000 2.386 68 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 68 L C -0.935 175.469 176.870 -0.776 0.000 0.993 68 L CA -0.377 54.071 54.840 -0.653 0.000 0.819 68 L CB 2.238 43.881 42.059 -0.694 0.000 1.294 68 L HN 0.591 nan 8.230 nan 0.000 0.414 69 E N 2.282 122.241 120.200 -0.402 0.000 2.187 69 E HA 0.662 5.011 4.350 -0.000 0.000 0.268 69 E C -1.096 175.401 176.600 -0.173 0.000 0.896 69 E CA -0.838 55.372 56.400 -0.318 0.000 0.766 69 E CB 2.788 32.516 29.700 0.047 0.000 1.142 69 E HN 0.378 nan 8.360 nan 0.000 0.408 70 V N -0.257 119.495 119.914 -0.271 0.000 2.881 70 V HA 0.653 4.773 4.120 -0.000 0.000 0.316 70 V C -0.773 175.450 176.094 0.215 0.000 1.070 70 V CA -0.919 61.340 62.300 -0.068 0.000 0.976 70 V CB 2.130 33.853 31.823 -0.168 0.000 1.038 70 V HN 0.834 nan 8.190 nan 0.000 0.446 71 W N 4.516 125.882 121.300 0.109 0.000 3.405 71 W HA 0.635 5.295 4.660 0.000 0.000 0.329 71 W C -1.658 175.035 176.519 0.290 0.000 1.142 71 W CA -0.467 57.044 57.345 0.276 0.000 1.235 71 W CB 2.030 31.684 29.460 0.323 0.000 1.341 71 W HN 1.044 nan 8.180 nan 0.000 0.481 72 Q N 3.721 123.410 119.800 -0.185 0.000 2.534 72 Q HA 0.762 5.102 4.340 -0.000 0.000 0.290 72 Q C -1.602 173.929 176.000 -0.780 0.000 0.991 72 Q CA -0.955 54.649 55.803 -0.331 0.000 0.783 72 Q CB 1.921 30.566 28.738 -0.156 0.000 1.470 72 Q HN 0.419 nan 8.270 nan 0.000 0.406 73 A N 1.209 123.412 122.820 -1.029 0.000 2.304 73 A HA 0.505 4.825 4.320 -0.000 0.000 0.271 73 A C -0.334 176.899 177.584 -0.585 0.000 1.091 73 A CA 0.014 51.397 52.037 -1.090 0.000 0.812 73 A CB 0.167 18.496 19.000 -1.117 0.000 1.056 73 A HN 0.865 nan 8.150 nan 0.000 0.489 74 D N 0.221 120.291 120.400 -0.550 0.000 2.398 74 D HA 0.346 4.986 4.640 -0.000 0.000 0.264 74 D C 1.088 177.014 176.300 -0.623 0.000 1.263 74 D CA 0.197 53.688 54.000 -0.848 0.000 1.037 74 D CB 0.189 40.533 40.800 -0.760 0.000 1.101 74 D HN 0.452 nan 8.370 nan 0.000 0.551 75 A N -0.515 121.945 122.820 -0.600 0.000 2.121 75 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 75 A C 1.279 178.690 177.584 -0.289 0.000 1.154 75 A CA 0.816 52.616 52.037 -0.394 0.000 0.679 75 A CB -0.690 18.109 19.000 -0.335 0.000 0.795 75 A HN 0.525 nan 8.150 nan 0.000 0.458 76 N N -0.466 118.072 118.700 -0.270 0.000 2.270 76 N HA 0.190 4.930 4.740 -0.000 0.000 0.198 76 N C 0.914 176.312 175.510 -0.187 0.000 1.117 76 N CA 0.838 53.773 53.050 -0.192 0.000 0.845 76 N CB 0.380 38.782 38.487 -0.141 0.000 0.980 76 N HN 0.576 nan 8.380 nan 0.000 0.486 77 G N 0.958 109.605 108.800 -0.256 0.000 2.212 77 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.255 77 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.255 77 G C -0.463 174.293 174.900 -0.241 0.000 1.062 77 G CA -0.224 44.721 45.100 -0.258 0.000 0.815 77 G HN 0.353 nan 8.290 nan 0.000 0.497 78 E N -0.793 119.243 120.200 -0.273 0.000 2.222 78 E HA 0.428 4.778 4.350 -0.000 0.000 0.267 78 E C -0.941 175.509 176.600 -0.250 0.000 0.884 78 E CA -0.926 55.373 56.400 -0.168 0.000 0.764 78 E CB 1.486 31.131 29.700 -0.092 0.000 1.169 78 E HN 0.257 nan 8.360 nan 0.000 0.413 79 Y N 1.914 122.158 120.300 -0.093 0.000 2.404 79 Y HA 0.043 4.593 4.550 0.000 0.000 0.344 79 Y C 0.413 176.306 175.900 -0.012 0.000 0.995 79 Y CA -0.294 57.712 58.100 -0.156 0.000 1.201 79 Y CB 0.746 39.145 38.460 -0.101 0.000 1.151 79 Y HN 0.165 nan 8.280 nan 0.000 0.517 80 Q N 4.232 124.089 119.800 0.096 0.000 2.390 80 Q HA 0.069 4.409 4.340 -0.000 0.000 0.249 80 Q C 0.345 176.540 176.000 0.326 0.000 0.996 80 Q CA -0.215 55.699 55.803 0.185 0.000 0.899 80 Q CB 0.966 29.811 28.738 0.178 0.000 1.216 80 Q HN 0.812 nan 8.270 nan 0.000 0.465 81 D N 0.569 121.205 120.400 0.393 0.000 2.338 81 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 81 D C 0.158 176.647 176.300 0.316 0.000 0.997 81 D CA -0.008 54.282 54.000 0.484 0.000 0.880 81 D CB 0.235 41.274 40.800 0.400 0.000 0.980 81 D HN 0.312 nan 8.370 nan 0.000 0.509 82 A N 1.007 123.959 122.820 0.220 0.000 2.655 82 A HA 0.129 4.449 4.320 -0.000 0.000 0.297 82 A C -0.708 176.980 177.584 0.174 0.000 1.461 82 A CA -0.387 51.749 52.037 0.165 0.000 1.146 82 A CB -1.338 17.729 19.000 0.111 0.000 1.108 82 A HN 0.296 nan 8.150 nan 0.000 0.550 83 Y N 3.475 123.838 120.300 0.104 0.000 2.544 83 Y HA 0.273 4.823 4.550 0.000 0.000 0.330 83 Y C 0.307 176.257 175.900 0.083 0.000 1.136 83 Y CA 0.874 59.039 58.100 0.109 0.000 1.417 83 Y CB 0.313 38.841 38.460 0.114 0.000 1.229 83 Y HN 0.721 nan 8.280 nan 0.000 0.532 84 N N 5.625 124.026 118.700 -0.498 0.000 2.452 84 N HA 0.111 4.851 4.740 -0.000 0.000 0.277 84 N C -0.339 174.963 175.510 -0.347 0.000 1.078 84 N CA -0.484 52.420 53.050 -0.243 0.000 0.947 84 N CB 1.180 39.616 38.487 -0.086 0.000 1.655 84 N HN 0.816 nan 8.380 nan 0.000 0.490 85 L N 1.673 122.797 121.223 -0.165 0.000 2.456 85 L HA 0.028 4.368 4.340 -0.000 0.000 0.224 85 L C 1.478 178.313 176.870 -0.058 0.000 1.148 85 L CA 0.903 55.687 54.840 -0.093 0.000 0.825 85 L CB 0.039 42.117 42.059 0.033 0.000 0.937 85 L HN 0.606 nan 8.230 nan 0.000 0.450 86 E N -0.392 119.779 120.200 -0.050 0.000 2.481 86 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 86 E C 0.261 176.844 176.600 -0.028 0.000 1.047 86 E CA -0.240 56.145 56.400 -0.025 0.000 0.867 86 E CB 0.356 30.051 29.700 -0.009 0.000 0.858 86 E HN 0.426 nan 8.360 nan 0.000 0.513 87 N N -0.323 118.339 118.700 -0.063 0.000 2.424 87 N HA 0.056 4.796 4.740 -0.000 0.000 0.257 87 N C 0.568 176.072 175.510 -0.010 0.000 1.250 87 N CA 0.343 53.372 53.050 -0.034 0.000 0.946 87 N CB 0.923 39.376 38.487 -0.058 0.000 1.175 87 N HN -0.017 nan 8.380 nan 0.000 0.477 88 A N 0.213 123.056 122.820 0.039 0.000 1.929 88 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 88 A C 0.345 178.015 177.584 0.144 0.000 1.176 88 A CA 1.111 53.197 52.037 0.082 0.000 0.628 88 A CB -0.201 18.855 19.000 0.094 0.000 0.816 88 A HN 0.533 nan 8.150 nan 0.000 0.444 89 F N 0.209 120.132 119.950 -0.045 0.000 2.540 89 F HA 0.548 5.075 4.527 -0.000 0.000 0.317 89 F C -1.113 174.651 175.800 -0.060 0.000 1.104 89 F CA -1.636 56.328 58.000 -0.060 0.000 0.913 89 F CB 1.464 40.414 39.000 -0.084 0.000 1.170 89 F HN -0.025 nan 8.300 nan 0.000 0.450 90 N N 2.726 120.803 118.700 -1.038 0.000 2.314 90 N HA 0.212 4.952 4.740 -0.000 0.000 0.304 90 N C -0.036 174.925 175.510 -0.914 0.000 1.073 90 N CA -0.372 52.284 53.050 -0.657 0.000 0.822 90 N CB 2.167 40.419 38.487 -0.391 0.000 1.280 90 N HN 0.558 nan 8.380 nan 0.000 0.489 91 S N 0.526 116.074 115.700 -0.253 0.000 2.561 91 S HA 0.104 4.574 4.470 -0.000 0.000 0.225 91 S C -0.044 174.655 174.600 0.165 0.000 0.977 91 S CA 0.338 58.422 58.200 -0.195 0.000 0.926 91 S CB -0.158 62.786 63.200 -0.427 0.000 0.769 91 S HN 0.473 nan 8.310 nan 0.000 0.533 92 F N 0.571 120.691 119.950 0.283 0.000 2.520 92 F HA 0.700 5.227 4.527 -0.000 0.000 0.322 92 F C 0.211 176.150 175.800 0.233 0.000 1.103 92 F CA -0.529 57.720 58.000 0.415 0.000 0.926 92 F CB 1.359 40.652 39.000 0.489 0.000 1.154 92 F HN -0.014 nan 8.300 nan 0.000 0.453 93 G N 4.620 112.968 108.800 -0.752 0.000 2.721 93 G HA2 0.672 4.632 3.960 -0.000 0.000 0.296 93 G HA3 0.672 4.632 3.960 -0.000 0.000 0.296 93 G C -1.863 172.509 174.900 -0.880 0.000 1.383 93 G CA -1.111 43.611 45.100 -0.629 0.000 0.788 93 G HN 0.623 nan 8.290 nan 0.000 0.500 94 R N -0.778 119.392 120.500 -0.549 0.000 2.725 94 R HA 0.803 5.142 4.340 -0.000 0.000 0.277 94 R C -1.192 174.650 176.300 -0.763 0.000 0.987 94 R CA -0.685 55.105 56.100 -0.518 0.000 0.901 94 R CB 2.266 32.563 30.300 -0.004 0.000 1.207 94 R HN 0.619 nan 8.270 nan 0.000 0.463 95 T N -0.454 113.666 114.554 -0.724 0.000 2.754 95 T HA 0.838 5.187 4.350 -0.000 0.000 0.296 95 T C -1.840 172.768 174.700 -0.154 0.000 1.205 95 T CA -0.302 61.356 62.100 -0.737 0.000 1.009 95 T CB 1.975 70.548 68.868 -0.492 0.000 1.368 95 T HN 0.758 nan 8.240 nan 0.000 0.509 96 A N 0.906 123.835 122.820 0.182 0.000 2.597 96 A HA 0.684 5.004 4.320 -0.000 0.000 0.292 96 A C -0.544 177.300 177.584 0.433 0.000 1.057 96 A CA -0.301 51.993 52.037 0.429 0.000 0.674 96 A CB 0.944 20.389 19.000 0.742 0.000 1.278 96 A HN 1.146 nan 8.150 nan 0.000 0.416 97 T N -0.508 114.281 114.554 0.392 0.000 2.794 97 T HA 0.752 5.102 4.350 -0.000 0.000 0.280 97 T C 0.218 175.062 174.700 0.239 0.000 0.987 97 T CA 0.279 62.556 62.100 0.295 0.000 0.993 97 T CB 1.176 70.189 68.868 0.240 0.000 0.939 97 T HN 1.924 nan 8.240 nan 0.000 0.449 98 T N 0.260 114.907 114.554 0.155 0.000 2.807 98 T HA 0.530 4.880 4.350 -0.000 0.000 0.277 98 T C 0.651 175.421 174.700 0.117 0.000 1.006 98 T CA -1.033 61.141 62.100 0.124 0.000 1.006 98 T CB 0.684 69.577 68.868 0.041 0.000 1.274 98 T HN 0.409 nan 8.240 nan 0.000 0.569 99 F N 0.863 120.833 119.950 0.034 0.000 2.234 99 F HA -0.012 4.514 4.527 -0.000 0.000 0.299 99 F C 2.302 178.120 175.800 0.031 0.000 1.087 99 F CA 1.081 59.102 58.000 0.036 0.000 1.340 99 F CB -0.099 38.921 39.000 0.032 0.000 1.031 99 F HN 0.548 nan 8.300 nan 0.000 0.500 100 D N 0.560 121.068 120.400 0.179 0.000 2.085 100 D HA -0.044 4.596 4.640 -0.000 0.000 0.199 100 D C 1.175 177.521 176.300 0.075 0.000 0.981 100 D CA 1.080 55.146 54.000 0.110 0.000 0.834 100 D CB -0.590 40.266 40.800 0.094 0.000 0.992 100 D HN 0.118 nan 8.370 nan 0.000 0.457 101 A N 0.977 123.846 122.820 0.081 0.000 2.506 101 A HA 0.487 4.807 4.320 -0.000 0.000 0.320 101 A C 1.269 178.880 177.584 0.044 0.000 1.424 101 A CA -0.105 51.975 52.037 0.072 0.000 1.044 101 A CB 0.224 19.298 19.000 0.124 0.000 1.140 101 A HN 0.183 nan 8.150 nan 0.000 0.538 102 G N 1.217 110.014 108.800 -0.005 0.000 2.848 102 G HA2 0.184 4.144 3.960 -0.000 0.000 0.208 102 G HA3 0.184 4.144 3.960 -0.000 0.000 0.208 102 G C 0.396 175.264 174.900 -0.052 0.000 1.152 102 G CA 0.370 45.437 45.100 -0.057 0.000 0.789 102 G HN 0.681 nan 8.290 nan 0.000 0.531 103 E N -0.340 119.843 120.200 -0.028 0.000 2.340 103 E HA 0.447 4.797 4.350 -0.000 0.000 0.273 103 E C -0.657 175.919 176.600 -0.040 0.000 0.891 103 E CA -1.259 55.073 56.400 -0.113 0.000 0.757 103 E CB 1.691 31.304 29.700 -0.145 0.000 1.231 103 E HN 0.279 nan 8.360 nan 0.000 0.439 104 W N 1.791 123.101 121.300 0.017 0.000 2.576 104 W HA 0.728 5.388 4.660 0.000 0.000 0.360 104 W C -0.832 175.678 176.519 -0.015 0.000 1.109 104 W CA -0.783 56.570 57.345 0.013 0.000 1.237 104 W CB 0.661 30.119 29.460 -0.002 0.000 1.369 104 W HN 0.556 nan 8.180 nan 0.000 0.609 105 T N -0.657 114.036 114.554 0.231 0.000 2.864 105 T HA 0.720 5.070 4.350 -0.000 0.000 0.299 105 T C -1.722 173.045 174.700 0.112 0.000 1.166 105 T CA -0.814 61.303 62.100 0.028 0.000 1.007 105 T CB 2.306 71.132 68.868 -0.070 0.000 1.219 105 T HN 0.431 nan 8.240 nan 0.000 0.506 106 L N 0.917 122.106 121.223 -0.056 0.000 2.472 106 L HA 0.504 4.844 4.340 -0.000 0.000 0.260 106 L C -1.378 175.288 176.870 -0.339 0.000 0.963 106 L CA -0.502 54.269 54.840 -0.115 0.000 0.829 106 L CB 2.279 44.381 42.059 0.071 0.000 1.348 106 L HN 0.847 nan 8.230 nan 0.000 0.408 107 H N 2.278 121.373 119.070 0.043 0.000 2.541 107 H HA 0.651 5.207 4.556 -0.000 0.000 0.316 107 H C -0.585 174.784 175.328 0.068 0.000 1.043 107 H CA -0.154 55.937 56.048 0.072 0.000 1.232 107 H CB 1.928 31.735 29.762 0.075 0.000 1.406 107 H HN 0.602 nan 8.280 nan 0.000 0.469 108 T N 1.489 116.129 114.554 0.142 0.000 2.648 108 T HA 0.407 4.757 4.350 -0.000 0.000 0.304 108 T C -1.108 173.594 174.700 0.002 0.000 1.312 108 T CA -0.522 61.649 62.100 0.120 0.000 1.023 108 T CB 1.128 70.071 68.868 0.125 0.000 1.612 108 T HN 0.363 nan 8.240 nan 0.000 0.487 109 V N 0.539 120.416 119.914 -0.062 0.000 2.667 109 V HA 0.721 4.840 4.120 -0.000 0.000 0.308 109 V C -0.044 175.907 176.094 -0.239 0.000 1.048 109 V CA -0.989 61.156 62.300 -0.259 0.000 0.928 109 V CB 1.496 33.041 31.823 -0.463 0.000 1.004 109 V HN 0.967 nan 8.190 nan 0.000 0.444 110 K N 4.861 125.093 120.400 -0.279 0.000 2.447 110 K HA 0.268 4.587 4.320 -0.000 0.000 0.281 110 K C -2.221 174.143 176.600 -0.393 0.000 1.031 110 K CA -1.211 54.819 56.287 -0.428 0.000 1.019 110 K CB 0.585 32.790 32.500 -0.492 0.000 0.918 110 K HN 0.708 nan 8.250 nan 0.000 0.476 111 P HA 0.040 nan 4.420 nan 0.000 0.271 111 P C -0.095 177.013 177.300 -0.320 0.000 1.216 111 P CA -0.292 62.595 63.100 -0.355 0.000 0.776 111 P CB 0.926 32.416 31.700 -0.350 0.000 0.881 112 G N 1.726 110.330 108.800 -0.326 0.000 2.651 112 G HA2 0.341 4.301 3.960 -0.000 0.000 0.260 112 G HA3 0.341 4.301 3.960 -0.000 0.000 0.260 112 G C -0.303 174.470 174.900 -0.212 0.000 1.216 112 G CA -0.539 44.414 45.100 -0.246 0.000 0.913 112 G HN 0.369 nan 8.290 nan 0.000 0.535 113 V N -0.325 119.509 119.914 -0.133 0.000 2.834 113 V HA 0.476 4.596 4.120 -0.000 0.000 0.301 113 V C 0.569 176.626 176.094 -0.061 0.000 1.066 113 V CA -0.276 61.982 62.300 -0.070 0.000 1.052 113 V CB 1.161 32.967 31.823 -0.028 0.000 1.021 113 V HN 0.799 nan 8.190 nan 0.000 0.480 114 V N 0.799 120.712 119.914 -0.002 0.000 2.925 114 V HA 0.680 4.799 4.120 -0.000 0.000 0.311 114 V C -0.585 175.553 176.094 0.073 0.000 1.104 114 V CA -1.143 61.179 62.300 0.038 0.000 0.954 114 V CB 2.116 33.996 31.823 0.095 0.000 1.022 114 V HN 0.702 nan 8.190 nan 0.000 0.427 115 N N 3.567 122.301 118.700 0.057 0.000 2.530 115 N HA 0.298 5.038 4.740 -0.000 0.000 0.277 115 N C 0.097 175.635 175.510 0.047 0.000 1.168 115 N CA -0.191 52.887 53.050 0.047 0.000 0.979 115 N CB 0.825 39.331 38.487 0.031 0.000 1.141 115 N HN 1.051 nan 8.380 nan 0.000 0.459 116 N N 0.273 118.990 118.700 0.028 0.000 2.290 116 N HA 0.099 4.839 4.740 -0.000 0.000 0.269 116 N C 0.696 176.209 175.510 0.004 0.000 1.295 116 N CA -0.072 52.983 53.050 0.008 0.000 0.932 116 N CB -0.130 38.349 38.487 -0.014 0.000 1.128 116 N HN 0.403 nan 8.380 nan 0.000 0.532 117 A N -1.131 121.684 122.820 -0.009 0.000 2.014 117 A HA 0.181 4.501 4.320 -0.000 0.000 0.218 117 A C 1.867 179.450 177.584 -0.002 0.000 1.163 117 A CA 1.582 53.615 52.037 -0.006 0.000 0.652 117 A CB -1.092 17.899 19.000 -0.014 0.000 0.808 117 A HN 0.866 nan 8.150 nan 0.000 0.449 118 A N -1.807 121.011 122.820 -0.003 0.000 2.337 118 A HA 0.450 4.770 4.320 -0.000 0.000 0.227 118 A C 1.641 179.226 177.584 0.002 0.000 1.259 118 A CA 1.019 53.056 52.037 -0.001 0.000 0.870 118 A CB -0.904 18.094 19.000 -0.003 0.000 0.927 118 A HN 1.753 nan 8.150 nan 0.000 0.497 119 G N -1.532 107.272 108.800 0.006 0.000 2.195 119 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.246 119 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.246 119 G C 0.250 175.156 174.900 0.009 0.000 0.984 119 G CA 0.123 45.228 45.100 0.008 0.000 0.633 119 G HN 0.857 nan 8.290 nan 0.000 0.525 120 V N 2.962 122.881 119.914 0.007 0.000 2.649 120 V HA 0.483 4.603 4.120 -0.000 0.000 0.292 120 V C -1.330 174.775 176.094 0.018 0.000 1.055 120 V CA -1.429 60.877 62.300 0.009 0.000 1.023 120 V CB 1.348 33.173 31.823 0.004 0.000 0.992 120 V HN 0.211 nan 8.190 nan 0.000 0.480 121 P HA 0.274 nan 4.420 nan 0.000 0.275 121 P C -0.695 176.637 177.300 0.055 0.000 1.228 121 P CA -0.252 62.870 63.100 0.037 0.000 0.786 121 P CB 0.782 32.499 31.700 0.028 0.000 0.927 122 M N 1.453 121.109 119.600 0.093 0.000 2.478 122 M HA 0.489 4.968 4.480 -0.000 0.000 0.327 122 M C 0.667 177.091 176.300 0.206 0.000 1.187 122 M CA -0.760 54.624 55.300 0.140 0.000 1.022 122 M CB 1.732 34.435 32.600 0.172 0.000 1.629 122 M HN 0.343 nan 8.290 nan 0.000 0.461 123 A N 2.735 125.725 122.820 0.284 0.000 2.346 123 A HA 0.471 4.791 4.320 -0.000 0.000 0.252 123 A C -2.408 175.399 177.584 0.372 0.000 1.089 123 A CA -1.209 51.018 52.037 0.316 0.000 0.797 123 A CB -0.746 18.454 19.000 0.334 0.000 1.047 123 A HN 0.426 nan 8.150 nan 0.000 0.494 124 P HA 0.141 nan 4.420 nan 0.000 0.263 124 P C -0.710 176.692 177.300 0.171 0.000 1.195 124 P CA 0.968 64.145 63.100 0.128 0.000 0.762 124 P CB 0.160 31.897 31.700 0.063 0.000 0.799 125 H N 2.243 121.236 119.070 -0.129 0.000 2.980 125 H HA 0.573 5.129 4.556 -0.000 0.000 0.367 125 H C -1.159 174.015 175.328 -0.257 0.000 1.206 125 H CA -1.151 54.636 56.048 -0.436 0.000 1.126 125 H CB 1.251 30.531 29.762 -0.804 0.000 1.838 125 H HN 0.175 nan 8.280 nan 0.000 0.552 126 I N 2.129 122.564 120.570 -0.226 0.000 2.433 126 I HA 0.129 4.299 4.170 -0.000 0.000 0.292 126 I C -0.363 175.746 176.117 -0.013 0.000 1.001 126 I CA -0.852 60.372 61.300 -0.126 0.000 1.119 126 I CB 1.547 39.455 38.000 -0.153 0.000 1.289 126 I HN 0.426 nan 8.210 nan 0.000 0.438 127 N N 7.856 126.649 118.700 0.154 0.000 2.430 127 N HA 0.436 5.176 4.740 -0.000 0.000 0.265 127 N C -0.717 174.924 175.510 0.218 0.000 1.100 127 N CA -0.005 53.194 53.050 0.248 0.000 0.961 127 N CB 1.750 40.464 38.487 0.379 0.000 1.075 127 N HN 0.419 nan 8.380 nan 0.000 0.478 128 I N 0.979 121.667 120.570 0.198 0.000 2.433 128 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 128 I C -0.015 176.215 176.117 0.187 0.000 1.001 128 I CA -0.543 60.830 61.300 0.122 0.000 1.119 128 I CB 1.717 39.739 38.000 0.038 0.000 1.289 128 I HN 0.214 nan 8.210 nan 0.000 0.438 129 S N 6.334 122.095 115.700 0.101 0.000 2.474 129 S HA 0.497 4.967 4.470 -0.000 0.000 0.321 129 S C -0.646 173.846 174.600 -0.179 0.000 1.080 129 S CA -0.436 57.761 58.200 -0.006 0.000 1.106 129 S CB 1.164 64.428 63.200 0.108 0.000 0.984 129 S HN 0.362 nan 8.310 nan 0.000 0.464 130 L N 5.058 126.093 121.223 -0.313 0.000 2.272 130 L HA 0.695 5.035 4.340 -0.000 0.000 0.289 130 L C -1.674 174.946 176.870 -0.418 0.000 1.032 130 L CA -0.055 54.623 54.840 -0.269 0.000 0.810 130 L CB 0.028 41.985 42.059 -0.171 0.000 1.205 130 L HN 0.489 nan 8.230 nan 0.000 0.422 131 F N 4.415 124.379 119.950 0.024 0.000 2.551 131 F HA 0.917 5.444 4.527 -0.000 0.000 0.316 131 F C 0.276 176.123 175.800 0.079 0.000 1.089 131 F CA -0.115 57.938 58.000 0.090 0.000 0.915 131 F CB 2.030 41.178 39.000 0.246 0.000 1.186 131 F HN 0.703 nan 8.300 nan 0.000 0.456 132 A N 1.724 124.668 122.820 0.208 0.000 2.456 132 A HA 0.633 4.953 4.320 -0.000 0.000 0.294 132 A C -1.240 176.374 177.584 0.049 0.000 1.057 132 A CA -1.243 50.859 52.037 0.108 0.000 0.623 132 A CB 1.103 20.149 19.000 0.077 0.000 1.338 132 A HN 0.857 nan 8.150 nan 0.000 0.464 133 R N 0.023 120.529 120.500 0.010 0.000 2.590 133 R HA 0.475 4.815 4.340 -0.000 0.000 0.274 133 R C 0.940 177.238 176.300 -0.004 0.000 1.061 133 R CA 0.747 56.839 56.100 -0.013 0.000 1.081 133 R CB 0.252 30.528 30.300 -0.040 0.000 0.984 133 R HN 2.550 nan 8.270 nan 0.000 0.448 134 G N 2.302 111.097 108.800 -0.009 0.000 2.205 134 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.261 134 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.261 134 G C 0.112 174.997 174.900 -0.024 0.000 0.980 134 G CA 0.281 45.374 45.100 -0.012 0.000 0.632 134 G HN 0.598 nan 8.290 nan 0.000 0.533 135 I N 1.637 122.193 120.570 -0.024 0.000 2.359 135 I HA 0.257 4.427 4.170 -0.000 0.000 0.284 135 I C 0.829 176.929 176.117 -0.029 0.000 1.018 135 I CA -0.891 60.377 61.300 -0.053 0.000 1.173 135 I CB 1.236 39.196 38.000 -0.066 0.000 1.326 135 I HN -0.059 nan 8.210 nan 0.000 0.462 136 N N 5.380 124.052 118.700 -0.046 0.000 2.216 136 N HA 0.107 4.846 4.740 -0.000 0.000 0.183 136 N C 0.271 175.770 175.510 -0.019 0.000 1.017 136 N CA 1.140 54.174 53.050 -0.026 0.000 0.861 136 N CB 0.831 39.299 38.487 -0.033 0.000 0.986 136 N HN 0.509 nan 8.380 nan 0.000 0.428 137 I N 1.263 121.786 120.570 -0.077 0.000 2.647 137 I HA 0.113 4.283 4.170 -0.000 0.000 0.295 137 I C -0.435 175.533 176.117 -0.249 0.000 1.078 137 I CA -0.912 60.324 61.300 -0.107 0.000 1.048 137 I CB 1.683 39.599 38.000 -0.139 0.000 1.239 137 I HN 0.116 nan 8.210 nan 0.000 0.421 138 H N 6.199 125.070 119.070 -0.332 0.000 2.771 138 H HA 0.278 4.833 4.556 -0.000 0.000 0.364 138 H C -1.307 173.626 175.328 -0.659 0.000 1.133 138 H CA -0.374 55.293 56.048 -0.635 0.000 1.423 138 H CB 0.524 29.550 29.762 -1.226 0.000 1.425 138 H HN 0.453 nan 8.280 nan 0.000 0.606 139 L N 2.921 123.750 121.223 -0.658 0.000 2.307 139 L HA 0.218 4.558 4.340 -0.000 0.000 0.282 139 L C 0.493 177.146 176.870 -0.361 0.000 1.051 139 L CA -0.516 53.938 54.840 -0.643 0.000 0.804 139 L CB 0.789 42.214 42.059 -1.057 0.000 1.197 139 L HN 0.553 nan 8.230 nan 0.000 0.431 140 H N 1.305 120.368 119.070 -0.010 0.000 2.459 140 H HA 0.445 5.000 4.556 -0.000 0.000 0.332 140 H C -0.385 175.218 175.328 0.459 0.000 1.094 140 H CA -0.158 56.035 56.048 0.241 0.000 1.224 140 H CB 2.230 32.165 29.762 0.288 0.000 1.449 140 H HN 0.546 nan 8.280 nan 0.000 0.484 141 T N 2.350 117.246 114.554 0.571 0.000 2.716 141 T HA 0.570 4.920 4.350 -0.000 0.000 0.286 141 T C -0.866 174.119 174.700 0.474 0.000 1.052 141 T CA -0.787 61.596 62.100 0.471 0.000 1.024 141 T CB 1.694 70.772 68.868 0.349 0.000 1.349 141 T HN 0.615 nan 8.240 nan 0.000 0.525 142 R N 0.855 121.593 120.500 0.398 0.000 2.673 142 R HA 0.585 4.925 4.340 -0.000 0.000 0.281 142 R C -1.374 174.840 176.300 -0.144 0.000 0.991 142 R CA -0.836 55.341 56.100 0.130 0.000 0.896 142 R CB 2.096 32.438 30.300 0.070 0.000 1.201 142 R HN 0.510 nan 8.270 nan 0.000 0.457 143 L N 3.101 124.011 121.223 -0.523 0.000 2.287 143 L HA 0.495 4.835 4.340 -0.000 0.000 0.287 143 L C -1.366 174.981 176.870 -0.872 0.000 1.022 143 L CA -0.577 53.687 54.840 -0.961 0.000 0.814 143 L CB 0.574 41.950 42.059 -1.139 0.000 1.217 143 L HN 0.557 nan 8.230 nan 0.000 0.420 144 Y N 3.558 123.532 120.300 -0.542 0.000 2.596 144 Y HA 0.535 5.085 4.550 -0.000 0.000 0.326 144 Y C -0.534 174.896 175.900 -0.784 0.000 1.167 144 Y CA -0.348 57.456 58.100 -0.494 0.000 1.246 144 Y CB 1.441 39.816 38.460 -0.141 0.000 1.347 144 Y HN 0.348 nan 8.280 nan 0.000 0.515 145 F N 0.646 120.625 119.950 0.048 0.000 2.469 145 F HA 0.214 4.741 4.527 -0.000 0.000 0.332 145 F C 0.966 176.828 175.800 0.103 0.000 1.103 145 F CA -1.140 56.818 58.000 -0.071 0.000 0.979 145 F CB 1.066 39.895 39.000 -0.285 0.000 1.137 145 F HN 0.551 nan 8.300 nan 0.000 0.463 146 D N 0.254 120.851 120.400 0.328 0.000 2.310 146 D HA -0.191 4.449 4.640 -0.000 0.000 0.212 146 D C 1.011 177.446 176.300 0.225 0.000 0.965 146 D CA 1.078 55.226 54.000 0.245 0.000 0.879 146 D CB -0.475 40.453 40.800 0.213 0.000 0.921 146 D HN 0.599 nan 8.370 nan 0.000 0.510 147 D N 0.079 120.661 120.400 0.304 0.000 2.328 147 D HA -0.088 4.551 4.640 -0.000 0.000 0.226 147 D C 0.313 176.707 176.300 0.157 0.000 1.066 147 D CA 0.126 54.257 54.000 0.219 0.000 0.861 147 D CB -0.208 40.740 40.800 0.246 0.000 0.912 147 D HN 0.118 nan 8.370 nan 0.000 0.521 148 E N 0.073 120.378 120.200 0.175 0.000 2.989 148 E HA 0.304 4.654 4.350 -0.000 0.000 0.207 148 E C 0.919 177.586 176.600 0.111 0.000 0.989 148 E CA -0.226 56.256 56.400 0.137 0.000 1.186 148 E CB 1.019 30.832 29.700 0.188 0.000 1.141 148 E HN 0.313 nan 8.360 nan 0.000 0.454 149 A N 0.407 123.280 122.820 0.088 0.000 2.070 149 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 149 A C 2.057 179.662 177.584 0.034 0.000 1.159 149 A CA 1.252 53.323 52.037 0.058 0.000 0.656 149 A CB -0.026 19.005 19.000 0.052 0.000 0.800 149 A HN 0.203 nan 8.150 nan 0.000 0.453 150 Q N -1.020 118.803 119.800 0.038 0.000 2.089 150 Q HA 0.050 4.390 4.340 -0.000 0.000 0.195 150 Q C 2.513 178.527 176.000 0.025 0.000 0.963 150 Q CA 1.026 56.844 55.803 0.025 0.000 0.834 150 Q CB -0.275 28.477 28.738 0.024 0.000 0.906 150 Q HN 0.647 nan 8.270 nan 0.000 0.452 151 A N 1.768 124.612 122.820 0.040 0.000 1.902 151 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 151 A C 1.710 179.318 177.584 0.040 0.000 1.181 151 A CA 1.475 53.541 52.037 0.047 0.000 0.623 151 A CB -0.559 18.483 19.000 0.071 0.000 0.818 151 A HN 0.310 nan 8.150 nan 0.000 0.443 152 N N 0.775 119.497 118.700 0.036 0.000 2.272 152 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 152 N C 1.636 177.098 175.510 -0.080 0.000 1.014 152 N CA 1.479 54.501 53.050 -0.048 0.000 0.870 152 N CB -0.506 37.936 38.487 -0.075 0.000 0.975 152 N HN 0.521 nan 8.380 nan 0.000 0.433 153 A N 0.750 123.548 122.820 -0.037 0.000 2.067 153 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 153 A C 1.691 179.256 177.584 -0.032 0.000 1.156 153 A CA 0.897 52.912 52.037 -0.038 0.000 0.683 153 A CB 0.122 19.111 19.000 -0.019 0.000 0.808 153 A HN 0.052 nan 8.150 nan 0.000 0.455 154 K N -0.779 119.608 120.400 -0.020 0.000 2.372 154 K HA 0.135 4.455 4.320 -0.000 0.000 0.200 154 K C 0.073 176.666 176.600 -0.012 0.000 1.022 154 K CA -0.129 56.151 56.287 -0.012 0.000 1.125 154 K CB -0.820 31.680 32.500 0.001 0.000 0.855 154 K HN 0.384 nan 8.250 nan 0.000 0.524 155 C N 4.547 123.830 119.300 -0.028 0.000 2.629 155 C HA 0.144 4.604 4.460 -0.000 0.000 0.410 155 C C -0.960 174.011 174.990 -0.033 0.000 1.339 155 C CA -1.511 57.496 59.018 -0.018 0.000 1.810 155 C CB 0.330 28.038 27.740 -0.054 0.000 2.549 155 C HN 0.276 nan 8.230 nan 0.000 0.589 156 P HA -0.035 nan 4.420 nan 0.000 0.233 156 P C 1.284 178.557 177.300 -0.045 0.000 1.167 156 P CA 1.002 64.084 63.100 -0.030 0.000 0.770 156 P CB 0.119 31.805 31.700 -0.023 0.000 0.837 157 V N -0.177 119.700 119.914 -0.062 0.000 2.374 157 V HA -0.107 4.013 4.120 -0.000 0.000 0.241 157 V C 2.475 178.538 176.094 -0.052 0.000 1.034 157 V CA 0.949 63.192 62.300 -0.096 0.000 1.037 157 V CB -1.152 30.554 31.823 -0.195 0.000 0.682 157 V HN -0.020 nan 8.190 nan 0.000 0.463 158 L N 1.215 122.383 121.223 -0.091 0.000 2.043 158 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 158 L C 2.127 178.962 176.870 -0.058 0.000 1.075 158 L CA 1.803 56.568 54.840 -0.126 0.000 0.752 158 L CB -1.413 40.447 42.059 -0.331 0.000 0.891 158 L HN 0.382 nan 8.230 nan 0.000 0.432 159 N N -0.673 117.995 118.700 -0.053 0.000 2.519 159 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 159 N C 1.704 177.212 175.510 -0.004 0.000 1.062 159 N CA 0.640 53.673 53.050 -0.028 0.000 0.910 159 N CB -0.230 38.240 38.487 -0.028 0.000 0.958 159 N HN 0.381 nan 8.380 nan 0.000 0.445 160 L N 0.237 121.467 121.223 0.012 0.000 2.552 160 L HA 0.144 4.484 4.340 -0.000 0.000 0.227 160 L C 0.351 177.258 176.870 0.061 0.000 1.146 160 L CA 0.226 55.088 54.840 0.036 0.000 0.858 160 L CB 0.023 42.106 42.059 0.041 0.000 0.969 160 L HN 0.020 nan 8.230 nan 0.000 0.451 161 I N -0.088 120.518 120.570 0.059 0.000 2.312 161 I HA 0.014 4.184 4.170 -0.000 0.000 0.291 161 I C 1.206 177.333 176.117 0.017 0.000 1.031 161 I CA -0.131 61.200 61.300 0.051 0.000 1.293 161 I CB 1.321 39.350 38.000 0.049 0.000 1.403 161 I HN 0.118 nan 8.210 nan 0.000 0.484 162 E N 4.035 124.243 120.200 0.013 0.000 2.058 162 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 162 E C 0.222 176.820 176.600 -0.004 0.000 0.997 162 E CA 1.039 57.441 56.400 0.004 0.000 0.801 162 E CB 0.160 29.863 29.700 0.005 0.000 0.746 162 E HN 0.554 nan 8.360 nan 0.000 0.450 163 Q N 0.381 120.176 119.800 -0.008 0.000 2.349 163 Q HA 0.111 4.451 4.340 -0.000 0.000 0.254 163 Q C -1.923 174.065 176.000 -0.020 0.000 0.980 163 Q CA -1.774 54.021 55.803 -0.014 0.000 0.924 163 Q CB 1.143 29.871 28.738 -0.017 0.000 1.209 163 Q HN 0.001 nan 8.270 nan 0.000 0.445 164 P HA -0.251 nan 4.420 nan 0.000 0.218 164 P C 0.875 178.159 177.300 -0.027 0.000 1.154 164 P CA 1.619 64.705 63.100 -0.024 0.000 0.872 164 P CB 0.467 32.155 31.700 -0.020 0.000 0.790 165 Q N -1.292 118.493 119.800 -0.025 0.000 2.170 165 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 165 Q C 2.250 178.230 176.000 -0.035 0.000 0.976 165 Q CA 1.282 57.069 55.803 -0.028 0.000 0.858 165 Q CB -0.477 28.245 28.738 -0.027 0.000 0.907 165 Q HN 0.264 nan 8.270 nan 0.000 0.433 166 R N -0.029 120.448 120.500 -0.039 0.000 2.115 166 R HA 0.023 4.363 4.340 -0.000 0.000 0.226 166 R C 2.097 178.366 176.300 -0.051 0.000 1.100 166 R CA 0.840 56.908 56.100 -0.053 0.000 0.980 166 R CB -0.036 30.231 30.300 -0.054 0.000 0.875 166 R HN 0.213 nan 8.270 nan 0.000 0.445 167 R N 0.670 121.146 120.500 -0.040 0.000 2.096 167 R HA -0.121 4.218 4.340 -0.000 0.000 0.235 167 R C 1.911 178.191 176.300 -0.033 0.000 1.127 167 R CA 1.244 57.318 56.100 -0.044 0.000 0.968 167 R CB -0.093 30.170 30.300 -0.061 0.000 0.861 167 R HN 0.287 nan 8.270 nan 0.000 0.440 168 E N -0.350 119.836 120.200 -0.024 0.000 2.267 168 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 168 E C 1.699 178.311 176.600 0.020 0.000 0.998 168 E CA 1.640 58.039 56.400 -0.002 0.000 0.830 168 E CB 0.036 29.732 29.700 -0.007 0.000 0.751 168 E HN 0.469 nan 8.360 nan 0.000 0.491 169 T N -1.541 113.012 114.554 -0.002 0.000 3.085 169 T HA 0.003 4.353 4.350 -0.000 0.000 0.263 169 T C 1.615 176.376 174.700 0.101 0.000 1.127 169 T CA 0.343 62.437 62.100 -0.010 0.000 1.103 169 T CB -0.039 68.775 68.868 -0.090 0.000 0.921 169 T HN 0.094 nan 8.240 nan 0.000 0.510 170 L N 0.298 121.616 121.223 0.158 0.000 2.591 170 L HA 0.413 4.753 4.340 -0.000 0.000 0.228 170 L C 0.601 177.708 176.870 0.395 0.000 1.133 170 L CA 0.064 55.115 54.840 0.352 0.000 0.880 170 L CB -0.157 42.100 42.059 0.330 0.000 1.033 170 L HN 0.293 nan 8.230 nan 0.000 0.450 171 I N 1.238 121.974 120.570 0.277 0.000 2.301 171 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 171 I C 0.540 176.808 176.117 0.251 0.000 1.046 171 I CA -0.283 61.140 61.300 0.204 0.000 1.282 171 I CB 1.212 39.284 38.000 0.121 0.000 1.409 171 I HN -0.020 nan 8.210 nan 0.000 0.484 172 A N 5.661 128.593 122.820 0.187 0.000 2.366 172 A HA 0.560 4.879 4.320 -0.000 0.000 0.272 172 A C 0.499 178.282 177.584 0.332 0.000 1.135 172 A CA -0.586 51.640 52.037 0.314 0.000 0.804 172 A CB 0.318 19.447 19.000 0.213 0.000 1.064 172 A HN 0.754 nan 8.150 nan 0.000 0.499 173 K N 2.566 123.131 120.400 0.275 0.000 2.383 173 K HA 0.289 4.609 4.320 -0.000 0.000 0.286 173 K C 0.305 177.036 176.600 0.219 0.000 1.051 173 K CA -0.040 56.369 56.287 0.204 0.000 0.974 173 K CB 0.070 32.634 32.500 0.106 0.000 0.968 173 K HN 0.902 nan 8.250 nan 0.000 0.475 174 R N 1.753 122.333 120.500 0.132 0.000 2.347 174 R HA 0.413 4.753 4.340 -0.000 0.000 0.304 174 R C 0.080 176.283 176.300 -0.162 0.000 1.072 174 R CA 0.257 56.189 56.100 -0.280 0.000 0.980 174 R CB -0.226 29.911 30.300 -0.271 0.000 0.986 174 R HN 0.987 nan 8.270 nan 0.000 0.448 175 C N 0.994 120.174 119.300 -0.200 0.000 3.321 175 C HA 0.704 5.164 4.460 -0.000 0.000 0.363 175 C C -1.277 173.635 174.990 -0.130 0.000 1.705 175 C CA -0.982 57.969 59.018 -0.111 0.000 1.298 175 C CB 1.608 29.314 27.740 -0.057 0.000 2.086 175 C HN 0.837 nan 8.230 nan 0.000 0.438 176 E N -0.191 119.962 120.200 -0.077 0.000 2.263 176 E HA 0.629 4.979 4.350 -0.000 0.000 0.268 176 E C -1.604 174.976 176.600 -0.035 0.000 0.884 176 E CA -0.401 55.964 56.400 -0.059 0.000 0.766 176 E CB 2.297 31.968 29.700 -0.047 0.000 1.196 176 E HN 0.556 nan 8.360 nan 0.000 0.416 177 V N 3.848 123.748 119.914 -0.022 0.000 2.349 177 V HA 0.201 4.321 4.120 -0.000 0.000 0.284 177 V C -0.532 175.567 176.094 0.008 0.000 1.014 177 V CA -0.698 61.599 62.300 -0.007 0.000 0.826 177 V CB 1.234 33.054 31.823 -0.005 0.000 1.009 177 V HN 0.852 nan 8.190 nan 0.000 0.431 178 D N 4.373 124.777 120.400 0.007 0.000 2.828 178 D HA -0.163 4.477 4.640 -0.000 0.000 0.241 178 D C 1.221 177.526 176.300 0.009 0.000 1.142 178 D CA 1.024 55.030 54.000 0.011 0.000 0.755 178 D CB -0.522 40.291 40.800 0.022 0.000 1.014 178 D HN 1.283 nan 8.370 nan 0.000 0.420 179 G N 0.752 109.552 108.800 0.000 0.000 2.450 179 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.302 179 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.302 179 G C 0.229 175.130 174.900 0.001 0.000 0.957 179 G CA 1.298 46.396 45.100 -0.004 0.000 1.005 179 G HN 0.511 nan 8.290 nan 0.000 0.514 180 K N 0.364 120.767 120.400 0.005 0.000 2.471 180 K HA 0.560 4.880 4.320 -0.000 0.000 0.252 180 K C 0.362 176.963 176.600 0.001 0.000 0.938 180 K CA -0.533 55.767 56.287 0.021 0.000 0.796 180 K CB 0.883 33.413 32.500 0.050 0.000 1.161 180 K HN 0.001 nan 8.250 nan 0.000 0.425 181 T N 2.759 117.310 114.554 -0.004 0.000 2.792 181 T HA 0.398 4.748 4.350 -0.000 0.000 0.286 181 T C -0.100 174.569 174.700 -0.052 0.000 0.970 181 T CA 0.251 62.314 62.100 -0.061 0.000 1.187 181 T CB 0.094 68.944 68.868 -0.029 0.000 0.915 181 T HN 0.584 nan 8.240 nan 0.000 0.529 182 A N 3.593 126.331 122.820 -0.138 0.000 2.413 182 A HA 0.784 5.104 4.320 -0.000 0.000 0.307 182 A C -1.446 176.037 177.584 -0.169 0.000 1.087 182 A CA -0.904 51.104 52.037 -0.047 0.000 0.750 182 A CB 1.274 20.260 19.000 -0.024 0.000 1.296 182 A HN 0.752 nan 8.150 nan 0.000 0.423 183 Y N 0.170 120.523 120.300 0.087 0.000 2.425 183 Y HA 0.598 5.148 4.550 -0.000 0.000 0.344 183 Y C 0.408 176.355 175.900 0.078 0.000 0.969 183 Y CA -0.438 57.735 58.100 0.121 0.000 1.052 183 Y CB 1.960 40.548 38.460 0.213 0.000 1.215 183 Y HN 0.788 nan 8.280 nan 0.000 0.451 184 R N 3.306 123.943 120.500 0.229 0.000 2.294 184 R HA 0.461 4.800 4.340 -0.000 0.000 0.319 184 R C -1.954 174.500 176.300 0.257 0.000 0.984 184 R CA -0.425 55.756 56.100 0.136 0.000 0.861 184 R CB 0.533 30.857 30.300 0.041 0.000 1.104 184 R HN 0.622 nan 8.270 nan 0.000 0.451 185 F N 4.659 124.637 119.950 0.047 0.000 2.443 185 F HA 0.338 4.865 4.527 -0.000 0.000 0.369 185 F C -0.984 174.936 175.800 0.200 0.000 1.090 185 F CA -1.194 56.897 58.000 0.151 0.000 1.129 185 F CB 0.777 39.942 39.000 0.276 0.000 1.367 185 F HN 0.566 nan 8.300 nan 0.000 0.465 186 D N 5.363 125.624 120.400 -0.231 0.000 2.264 186 D HA 0.387 5.027 4.640 -0.000 0.000 0.249 186 D C 0.009 176.134 176.300 -0.292 0.000 1.070 186 D CA 0.239 54.170 54.000 -0.116 0.000 0.912 186 D CB 1.914 42.750 40.800 0.061 0.000 1.193 186 D HN 0.363 nan 8.370 nan 0.000 0.427 187 I N 1.748 122.297 120.570 -0.036 0.000 2.433 187 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 187 I C 0.226 176.423 176.117 0.132 0.000 1.001 187 I CA -0.738 60.542 61.300 -0.034 0.000 1.119 187 I CB 1.413 39.468 38.000 0.091 0.000 1.289 187 I HN -0.052 nan 8.210 nan 0.000 0.438 188 R N 6.373 126.923 120.500 0.083 0.000 2.360 188 R HA 0.461 4.801 4.340 -0.000 0.000 0.318 188 R C 0.458 176.858 176.300 0.167 0.000 0.950 188 R CA -0.493 55.685 56.100 0.129 0.000 0.837 188 R CB 1.924 32.238 30.300 0.023 0.000 1.165 188 R HN 0.676 nan 8.270 nan 0.000 0.458 189 I N 0.724 121.414 120.570 0.201 0.000 2.500 189 I HA -0.114 4.056 4.170 -0.000 0.000 0.252 189 I C 0.909 177.137 176.117 0.185 0.000 1.142 189 I CA 1.170 62.614 61.300 0.241 0.000 1.451 189 I CB 0.259 38.324 38.000 0.109 0.000 1.093 189 I HN 0.450 nan 8.210 nan 0.000 0.430 190 Q N -0.266 119.600 119.800 0.109 0.000 2.377 190 Q HA 0.459 4.799 4.340 -0.000 0.000 0.279 190 Q C -0.182 175.838 176.000 0.033 0.000 1.049 190 Q CA 0.142 55.986 55.803 0.068 0.000 0.825 190 Q CB 2.228 30.995 28.738 0.048 0.000 1.401 190 Q HN 0.284 nan 8.270 nan 0.000 0.404 191 G N 2.481 111.290 108.800 0.015 0.000 2.520 191 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 191 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 191 G C -0.639 174.247 174.900 -0.023 0.000 1.161 191 G CA 0.068 45.163 45.100 -0.007 0.000 0.946 191 G HN 0.672 nan 8.290 nan 0.000 0.565 192 E N 1.973 122.150 120.200 -0.039 0.000 2.289 192 E HA 0.432 4.782 4.350 -0.000 0.000 0.278 192 E C 1.116 177.676 176.600 -0.067 0.000 1.032 192 E CA 0.683 57.052 56.400 -0.052 0.000 0.854 192 E CB 0.170 29.836 29.700 -0.057 0.000 1.046 192 E HN 2.276 nan 8.360 nan 0.000 0.409 193 G N 4.177 112.938 108.800 -0.065 0.000 2.221 193 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.265 193 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.265 193 G C 0.102 174.955 174.900 -0.079 0.000 1.041 193 G CA 0.711 45.766 45.100 -0.076 0.000 0.807 193 G HN 0.675 nan 8.290 nan 0.000 0.502 194 E N 0.866 121.028 120.200 -0.064 0.000 2.417 194 E HA 0.284 4.634 4.350 -0.000 0.000 0.261 194 E C 0.774 177.283 176.600 -0.151 0.000 1.000 194 E CA 0.219 56.587 56.400 -0.053 0.000 0.919 194 E CB 0.266 29.956 29.700 -0.016 0.000 0.955 194 E HN 0.249 nan 8.360 nan 0.000 0.455 195 T N 3.116 117.530 114.554 -0.234 0.000 2.926 195 T HA 0.051 4.401 4.350 -0.000 0.000 0.307 195 T C 0.004 174.218 174.700 -0.810 0.000 1.059 195 T CA -0.634 61.190 62.100 -0.461 0.000 1.122 195 T CB 0.997 69.562 68.868 -0.504 0.000 0.972 195 T HN 0.307 nan 8.240 nan 0.000 0.545 196 V N 3.770 123.298 119.914 -0.643 0.000 2.572 196 V HA 0.217 4.337 4.120 -0.000 0.000 0.291 196 V C -0.309 175.119 176.094 -1.110 0.000 1.039 196 V CA 0.287 62.181 62.300 -0.678 0.000 1.055 196 V CB -0.458 31.110 31.823 -0.424 0.000 0.969 196 V HN 0.597 nan 8.190 nan 0.000 0.482 197 F N 4.536 124.265 119.950 -0.369 0.000 2.538 197 F HA 0.709 5.236 4.527 -0.000 0.000 0.325 197 F C -0.107 175.391 175.800 -0.503 0.000 1.066 197 F CA -0.920 56.847 58.000 -0.389 0.000 0.946 197 F CB 1.357 40.255 39.000 -0.169 0.000 1.199 197 F HN 0.249 nan 8.300 nan 0.000 0.473 198 F N 0.260 120.402 119.950 0.320 0.000 2.509 198 F HA 0.496 5.023 4.527 -0.000 0.000 0.334 198 F C -0.233 175.641 175.800 0.124 0.000 1.060 198 F CA -1.026 57.112 58.000 0.231 0.000 0.997 198 F CB 1.079 40.281 39.000 0.338 0.000 1.271 198 F HN 0.251 nan 8.300 nan 0.000 0.488 199 D N 0.448 121.034 120.400 0.310 0.000 2.896 199 D HA 0.557 5.197 4.640 -0.000 0.000 0.241 199 D C -1.259 175.108 176.300 0.112 0.000 1.188 199 D CA -0.186 53.834 54.000 0.032 0.000 0.879 199 D CB 1.389 42.219 40.800 0.051 0.000 1.553 199 D HN 0.314 nan 8.370 nan 0.000 0.515 200 F N 0.000 119.933 119.950 -0.029 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.962 58.000 -0.063 0.000 1.383 200 F CB 0.000 38.931 39.000 -0.115 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574