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 2cy6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFVF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SSDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 D N 0.997 121.395 120.400 -0.003 0.000 2.364 2 D HA 0.391 5.028 4.640 -0.005 0.000 0.236 2 D C 0.164 176.479 176.300 0.025 0.000 1.221 2 D CA 0.953 54.948 54.000 -0.009 0.000 0.891 2 D CB 0.528 41.288 40.800 -0.067 0.000 1.190 2 D HN 0.405 nan 8.370 nan 0.000 0.449 3 T N 1.649 116.226 114.554 0.039 0.000 2.767 3 T HA 0.435 4.782 4.350 -0.005 0.000 0.284 3 T C -0.030 174.706 174.700 0.059 0.000 0.973 3 T CA -0.575 61.570 62.100 0.074 0.000 0.996 3 T CB 0.627 69.550 68.868 0.092 0.000 0.927 3 T HN 0.095 nan 8.240 nan 0.000 0.456 4 I N 3.898 124.522 120.570 0.090 0.000 2.465 4 I HA 0.473 4.640 4.170 -0.005 0.000 0.291 4 I C -0.380 175.830 176.117 0.156 0.000 1.014 4 I CA -0.884 60.446 61.300 0.049 0.000 1.093 4 I CB 1.847 39.695 38.000 -0.254 0.000 1.267 4 I HN 0.312 nan 8.210 nan 0.000 0.431 5 V N 5.028 125.014 119.914 0.119 0.000 2.495 5 V HA 0.902 5.018 4.120 -0.005 0.000 0.298 5 V C 0.011 176.185 176.094 0.134 0.000 1.031 5 V CA -0.473 61.917 62.300 0.150 0.000 0.871 5 V CB 1.810 33.712 31.823 0.130 0.000 0.988 5 V HN 0.923 nan 8.190 nan 0.000 0.432 6 A N 3.858 126.791 122.820 0.189 0.000 2.572 6 A HA 0.865 5.181 4.320 -0.005 0.000 0.295 6 A C -1.459 176.270 177.584 0.242 0.000 1.072 6 A CA -0.545 51.603 52.037 0.186 0.000 0.691 6 A CB 2.137 21.228 19.000 0.152 0.000 1.291 6 A HN 0.605 nan 8.150 nan 0.000 0.404 7 V N 2.473 122.564 119.914 0.295 0.000 2.334 7 V HA 0.391 4.508 4.120 -0.005 0.000 0.281 7 V C -0.055 176.152 176.094 0.187 0.000 1.016 7 V CA -0.303 62.157 62.300 0.267 0.000 0.832 7 V CB 1.031 33.062 31.823 0.348 0.000 0.999 7 V HN 0.970 nan 8.190 nan 0.000 0.439 8 E N 5.378 125.648 120.200 0.117 0.000 2.204 8 E HA 0.637 4.984 4.350 -0.005 0.000 0.276 8 E C -1.397 175.167 176.600 -0.060 0.000 0.974 8 E CA -0.958 55.474 56.400 0.053 0.000 0.815 8 E CB 1.780 31.528 29.700 0.080 0.000 1.119 8 E HN 0.345 nan 8.360 nan 0.000 0.393 9 L N 3.219 124.363 121.223 -0.132 0.000 2.297 9 L HA 0.261 4.597 4.340 -0.005 0.000 0.277 9 L C -0.699 176.162 176.870 -0.015 0.000 1.040 9 L CA -0.246 54.407 54.840 -0.312 0.000 0.867 9 L CB 0.787 42.504 42.059 -0.569 0.000 1.244 9 L HN 0.614 nan 8.230 nan 0.000 0.433 10 D N 0.995 121.378 120.400 -0.027 0.000 2.392 10 D HA 0.210 4.846 4.640 -0.005 0.000 0.228 10 D C 1.075 177.427 176.300 0.087 0.000 1.074 10 D CA -0.082 53.865 54.000 -0.087 0.000 0.838 10 D CB 1.438 41.926 40.800 -0.521 0.000 1.067 10 D HN 0.577 nan 8.370 nan 0.000 0.511 11 T N 0.922 115.617 114.554 0.235 0.000 3.065 11 T HA 0.040 4.387 4.350 -0.005 0.000 0.252 11 T C 0.568 175.468 174.700 0.335 0.000 1.099 11 T CA 0.163 62.420 62.100 0.262 0.000 1.063 11 T CB -0.086 68.930 68.868 0.247 0.000 0.948 11 T HN 0.329 nan 8.240 nan 0.000 0.506 12 Y N 3.146 123.559 120.300 0.189 0.000 2.338 12 Y HA 0.464 5.010 4.550 -0.005 0.000 0.328 12 Y C -2.959 173.011 175.900 0.116 0.000 0.965 12 Y CA -3.310 54.869 58.100 0.131 0.000 1.208 12 Y CB 1.900 40.419 38.460 0.099 0.000 1.132 12 Y HN -0.053 nan 8.280 nan 0.000 0.469 13 P HA 0.146 nan 4.420 nan 0.000 0.274 13 P C -1.264 175.882 177.300 -0.256 0.000 1.291 13 P CA 0.100 63.059 63.100 -0.234 0.000 0.815 13 P CB 0.170 31.718 31.700 -0.255 0.000 0.897 14 N N 1.415 120.138 118.700 0.039 0.000 2.918 14 N HA 0.069 4.806 4.740 -0.005 0.000 0.247 14 N C 1.332 176.845 175.510 0.005 0.000 1.117 14 N CA -0.226 52.889 53.050 0.107 0.000 1.005 14 N CB 0.115 38.705 38.487 0.171 0.000 1.297 14 N HN 0.342 nan 8.380 nan 0.000 0.513 15 T N -2.424 112.103 114.554 -0.045 0.000 2.962 15 T HA -0.209 4.138 4.350 -0.005 0.000 0.270 15 T C 1.363 176.033 174.700 -0.050 0.000 1.088 15 T CA 1.010 63.062 62.100 -0.080 0.000 1.127 15 T CB -0.094 68.717 68.868 -0.096 0.000 0.883 15 T HN 0.454 nan 8.240 nan 0.000 0.493 16 D N 2.480 122.869 120.400 -0.019 0.000 2.348 16 D HA -0.083 4.554 4.640 -0.005 0.000 0.216 16 D C 1.557 177.846 176.300 -0.019 0.000 0.970 16 D CA 0.570 54.561 54.000 -0.014 0.000 0.889 16 D CB -0.389 40.412 40.800 0.002 0.000 0.912 16 D HN 0.779 nan 8.370 nan 0.000 0.524 17 I N -5.006 115.553 120.570 -0.019 0.000 3.762 17 I HA 0.593 4.760 4.170 -0.005 0.000 0.333 17 I C 1.049 177.135 176.117 -0.051 0.000 1.566 17 I CA -0.259 61.023 61.300 -0.030 0.000 1.129 17 I CB 0.822 38.812 38.000 -0.017 0.000 1.218 17 I HN 0.004 nan 8.210 nan 0.000 0.456 18 G N 0.497 109.256 108.800 -0.068 0.000 2.176 18 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.232 18 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.232 18 G C -0.202 174.609 174.900 -0.148 0.000 0.986 18 G CA 0.026 45.068 45.100 -0.097 0.000 0.643 18 G HN 0.484 nan 8.290 nan 0.000 0.522 19 D N 2.322 122.633 120.400 -0.148 0.000 2.423 19 D HA 0.383 5.020 4.640 -0.005 0.000 0.238 19 D C -1.213 174.852 176.300 -0.392 0.000 1.142 19 D CA -0.553 53.273 54.000 -0.291 0.000 0.884 19 D CB 0.978 41.698 40.800 -0.134 0.000 1.199 19 D HN 0.266 nan 8.370 nan 0.000 0.438 20 P HA 0.021 nan 4.420 nan 0.000 0.274 20 P C 0.101 176.974 177.300 -0.712 0.000 1.260 20 P CA -0.253 62.409 63.100 -0.730 0.000 0.793 20 P CB 0.420 31.481 31.700 -1.064 0.000 1.048 21 S N -1.419 113.837 115.700 -0.740 0.000 2.679 21 S HA 0.181 4.648 4.470 -0.005 0.000 0.233 21 S C -0.016 174.467 174.600 -0.195 0.000 0.951 21 S CA -0.315 57.680 58.200 -0.342 0.000 0.973 21 S CB -1.391 61.716 63.200 -0.155 0.000 0.778 21 S HN 0.472 nan 8.310 nan 0.000 0.477 22 Y N -3.262 117.052 120.300 0.024 0.000 2.625 22 Y HA 0.805 5.351 4.550 -0.006 0.000 0.338 22 Y C -3.494 172.539 175.900 0.222 0.000 1.123 22 Y CA -3.650 54.496 58.100 0.077 0.000 1.046 22 Y CB -0.254 38.249 38.460 0.071 0.000 1.299 22 Y HN -0.181 nan 8.280 nan 0.000 0.464 23 P HA 0.159 nan 4.420 nan 0.000 0.266 23 P C -0.877 176.784 177.300 0.602 0.000 1.195 23 P CA 0.759 64.084 63.100 0.376 0.000 0.768 23 P CB 0.252 32.031 31.700 0.131 0.000 0.838 24 H N 1.053 120.438 119.070 0.525 0.000 3.014 24 H HA 0.514 5.067 4.556 -0.005 0.000 0.337 24 H C -0.836 174.740 175.328 0.415 0.000 1.320 24 H CA -1.147 55.205 56.048 0.507 0.000 1.128 24 H CB 0.613 30.596 29.762 0.367 0.000 1.862 24 H HN 0.313 nan 8.280 nan 0.000 0.536 25 I N -0.470 120.277 120.570 0.295 0.000 2.498 25 I HA 0.874 5.040 4.170 -0.005 0.000 0.301 25 I C -0.093 176.141 176.117 0.194 0.000 0.984 25 I CA -0.745 60.585 61.300 0.051 0.000 1.204 25 I CB 2.034 39.945 38.000 -0.149 0.000 1.362 25 I HN 0.765 nan 8.210 nan 0.000 0.471 26 G N 5.089 113.978 108.800 0.147 0.000 2.690 26 G HA2 0.667 4.623 3.960 -0.005 0.000 0.293 26 G HA3 0.667 4.623 3.960 -0.005 0.000 0.293 26 G C -1.437 173.540 174.900 0.128 0.000 1.399 26 G CA -0.858 44.346 45.100 0.172 0.000 0.890 26 G HN 0.646 nan 8.290 nan 0.000 0.485 27 I N 1.235 121.864 120.570 0.097 0.000 2.336 27 I HA 0.292 4.459 4.170 -0.005 0.000 0.292 27 I C -1.041 175.097 176.117 0.035 0.000 0.991 27 I CA -0.657 60.703 61.300 0.101 0.000 1.227 27 I CB 1.873 39.950 38.000 0.128 0.000 1.366 27 I HN 0.177 nan 8.210 nan 0.000 0.466 28 D N 7.763 128.229 120.400 0.109 0.000 2.425 28 D HA 0.422 5.058 4.640 -0.005 0.000 0.240 28 D C -0.509 175.883 176.300 0.153 0.000 1.080 28 D CA -0.155 53.911 54.000 0.110 0.000 0.836 28 D CB 2.021 42.964 40.800 0.237 0.000 1.125 28 D HN 0.137 nan 8.370 nan 0.000 0.525 29 I N 2.557 123.176 120.570 0.082 0.000 2.405 29 I HA 0.171 4.337 4.170 -0.005 0.000 0.280 29 I C 0.771 176.949 176.117 0.101 0.000 1.027 29 I CA -0.519 60.858 61.300 0.130 0.000 1.161 29 I CB 0.718 38.801 38.000 0.139 0.000 1.300 29 I HN 0.453 nan 8.210 nan 0.000 0.463 30 K N 1.696 122.215 120.400 0.197 0.000 3.407 30 K HA -0.177 4.140 4.320 -0.005 0.000 0.312 30 K C 0.227 176.794 176.600 -0.056 0.000 1.302 30 K CA 0.954 57.354 56.287 0.188 0.000 0.931 30 K CB -0.986 31.582 32.500 0.115 0.000 1.257 30 K HN 0.632 nan 8.250 nan 0.000 0.454 31 S N -0.769 114.696 115.700 -0.392 0.000 2.543 31 S HA 0.309 4.776 4.470 -0.005 0.000 0.274 31 S C 0.286 174.231 174.600 -1.091 0.000 1.149 31 S CA -0.325 57.370 58.200 -0.841 0.000 0.866 31 S CB 2.284 65.265 63.200 -0.365 0.000 1.111 31 S HN 0.060 nan 8.310 nan 0.000 0.457 32 V N 3.831 122.983 119.914 -1.271 0.000 2.759 32 V HA 0.117 4.234 4.120 -0.005 0.000 0.256 32 V C 0.976 176.942 176.094 -0.214 0.000 1.080 32 V CA 1.459 63.452 62.300 -0.511 0.000 1.101 32 V CB -0.534 31.153 31.823 -0.226 0.000 0.698 32 V HN 0.710 nan 8.190 nan 0.000 0.477 33 R N 1.315 121.669 120.500 -0.243 0.000 2.272 33 R HA 0.257 4.594 4.340 -0.005 0.000 0.334 33 R C 0.380 176.599 176.300 -0.134 0.000 1.117 33 R CA -0.067 55.946 56.100 -0.144 0.000 0.966 33 R CB 0.492 30.711 30.300 -0.135 0.000 1.049 33 R HN 0.303 nan 8.270 nan 0.000 0.477 34 S N 2.971 118.622 115.700 -0.082 0.000 2.552 34 S HA -0.011 4.456 4.470 -0.005 0.000 0.289 34 S C 1.176 175.685 174.600 -0.153 0.000 1.304 34 S CA -0.285 57.870 58.200 -0.076 0.000 1.063 34 S CB 0.704 63.908 63.200 0.007 0.000 0.848 34 S HN 0.437 nan 8.310 nan 0.000 0.499 35 K N 1.517 121.751 120.400 -0.278 0.000 2.211 35 K HA 0.070 4.387 4.320 -0.005 0.000 0.203 35 K C 0.504 176.885 176.600 -0.366 0.000 1.050 35 K CA 1.064 57.072 56.287 -0.466 0.000 0.945 35 K CB -0.124 31.695 32.500 -1.136 0.000 0.732 35 K HN 0.486 nan 8.250 nan 0.000 0.451 36 K N 0.013 120.274 120.400 -0.231 0.000 2.542 36 K HA 0.200 4.517 4.320 -0.005 0.000 0.259 36 K C -1.335 175.284 176.600 0.031 0.000 0.932 36 K CA -0.322 55.933 56.287 -0.054 0.000 0.820 36 K CB 1.732 34.249 32.500 0.029 0.000 1.345 36 K HN 0.034 nan 8.250 nan 0.000 0.432 37 T N -0.303 114.297 114.554 0.077 0.000 2.865 37 T HA 0.933 5.280 4.350 -0.005 0.000 0.294 37 T C -1.127 173.687 174.700 0.190 0.000 1.119 37 T CA -0.795 61.396 62.100 0.152 0.000 1.007 37 T CB 1.783 70.715 68.868 0.107 0.000 1.225 37 T HN 0.657 nan 8.240 nan 0.000 0.515 38 A N 0.927 123.907 122.820 0.265 0.000 2.572 38 A HA 0.755 5.072 4.320 -0.005 0.000 0.295 38 A C -0.598 177.211 177.584 0.376 0.000 1.072 38 A CA -1.055 51.138 52.037 0.261 0.000 0.691 38 A CB 1.560 20.668 19.000 0.180 0.000 1.291 38 A HN 1.060 nan 8.150 nan 0.000 0.404 39 K N 0.717 121.268 120.400 0.250 0.000 2.416 39 K HA 0.227 4.544 4.320 -0.005 0.000 0.283 39 K C -1.249 175.523 176.600 0.286 0.000 1.037 39 K CA 0.199 56.551 56.287 0.109 0.000 0.995 39 K CB 0.398 32.598 32.500 -0.500 0.000 0.938 39 K HN 0.620 nan 8.250 nan 0.000 0.475 40 W N 5.361 126.756 121.300 0.158 0.000 2.683 40 W HA 0.285 4.942 4.660 -0.005 0.000 0.329 40 W C -1.303 175.300 176.519 0.139 0.000 1.037 40 W CA -1.305 56.130 57.345 0.149 0.000 1.232 40 W CB 0.896 30.457 29.460 0.169 0.000 1.390 40 W HN 0.578 nan 8.180 nan 0.000 0.465 41 N N 6.410 124.942 118.700 -0.280 0.000 2.521 41 N HA 0.132 4.869 4.740 -0.005 0.000 0.236 41 N C -0.242 174.788 175.510 -0.801 0.000 1.067 41 N CA -0.203 52.595 53.050 -0.420 0.000 0.939 41 N CB 0.395 38.775 38.487 -0.178 0.000 1.201 41 N HN 0.464 nan 8.380 nan 0.000 0.511 42 M N 2.515 121.433 119.600 -1.136 0.000 2.246 42 M HA 0.069 4.546 4.480 -0.005 0.000 0.350 42 M C -0.689 175.288 176.300 -0.538 0.000 1.406 42 M CA 0.431 55.112 55.300 -1.031 0.000 1.089 42 M CB 0.157 32.174 32.600 -0.971 0.000 1.782 42 M HN 0.527 nan 8.290 nan 0.000 0.457 43 Q N 4.489 123.894 119.800 -0.658 0.000 2.398 43 Q HA 0.222 4.559 4.340 -0.005 0.000 0.251 43 Q C -0.235 175.555 176.000 -0.351 0.000 0.999 43 Q CA -0.302 55.082 55.803 -0.698 0.000 0.874 43 Q CB 0.703 28.678 28.738 -1.272 0.000 1.215 43 Q HN 0.627 nan 8.270 nan 0.000 0.470 44 N N 1.436 120.006 118.700 -0.216 0.000 2.440 44 N HA -0.051 4.685 4.740 -0.005 0.000 0.265 44 N C 0.693 176.173 175.510 -0.051 0.000 1.239 44 N CA 1.200 54.193 53.050 -0.094 0.000 0.909 44 N CB 0.405 38.833 38.487 -0.099 0.000 1.066 44 N HN 0.927 nan 8.380 nan 0.000 0.474 45 G N 2.246 111.061 108.800 0.025 0.000 2.168 45 G HA2 -0.233 3.723 3.960 -0.005 0.000 0.263 45 G HA3 -0.233 3.723 3.960 -0.005 0.000 0.263 45 G C -0.201 174.728 174.900 0.048 0.000 0.977 45 G CA 0.279 45.403 45.100 0.041 0.000 0.659 45 G HN 0.563 nan 8.290 nan 0.000 0.533 46 K N -0.035 120.398 120.400 0.056 0.000 2.118 46 K HA 0.668 4.985 4.320 -0.005 0.000 0.254 46 K C 0.298 177.039 176.600 0.236 0.000 0.961 46 K CA -0.956 55.387 56.287 0.093 0.000 0.876 46 K CB 1.947 34.421 32.500 -0.045 0.000 1.077 46 K HN 0.088 nan 8.250 nan 0.000 0.440 47 V N 2.054 122.057 119.914 0.148 0.000 2.408 47 V HA 0.301 4.417 4.120 -0.005 0.000 0.267 47 V C 0.867 176.840 176.094 -0.202 0.000 1.047 47 V CA -0.423 61.867 62.300 -0.018 0.000 0.937 47 V CB 0.775 32.586 31.823 -0.021 0.000 0.999 47 V HN 0.814 nan 8.190 nan 0.000 0.472 48 G N 3.603 111.870 108.800 -0.888 0.000 2.462 48 G HA2 0.646 4.603 3.960 -0.005 0.000 0.319 48 G HA3 0.646 4.603 3.960 -0.005 0.000 0.319 48 G C -0.506 173.672 174.900 -1.203 0.000 1.171 48 G CA -0.361 43.795 45.100 -1.574 0.000 0.920 48 G HN 0.584 nan 8.290 nan 0.000 0.499 49 T N -0.179 113.951 114.554 -0.707 0.000 2.886 49 T HA 0.643 4.989 4.350 -0.005 0.000 0.292 49 T C -0.378 174.082 174.700 -0.400 0.000 1.012 49 T CA -0.155 61.671 62.100 -0.457 0.000 0.982 49 T CB 1.759 70.433 68.868 -0.322 0.000 1.018 49 T HN 0.924 nan 8.240 nan 0.000 0.451 50 A N 3.165 125.612 122.820 -0.621 0.000 2.318 50 A HA 0.721 5.038 4.320 -0.005 0.000 0.317 50 A C -0.777 176.405 177.584 -0.670 0.000 1.159 50 A CA -0.739 50.899 52.037 -0.664 0.000 0.799 50 A CB 0.669 19.002 19.000 -1.113 0.000 1.194 50 A HN 0.897 nan 8.150 nan 0.000 0.479 51 H N 1.822 120.784 119.070 -0.180 0.000 2.495 51 H HA 0.592 5.144 4.556 -0.005 0.000 0.348 51 H C -1.301 173.997 175.328 -0.050 0.000 1.113 51 H CA -0.294 55.696 56.048 -0.096 0.000 1.195 51 H CB 1.839 31.558 29.762 -0.071 0.000 1.521 51 H HN 0.511 nan 8.280 nan 0.000 0.509 52 I N 3.851 124.476 120.570 0.092 0.000 2.533 52 I HA 0.322 4.489 4.170 -0.005 0.000 0.290 52 I C -0.407 175.767 176.117 0.095 0.000 1.056 52 I CA -0.165 61.205 61.300 0.117 0.000 1.057 52 I CB 2.016 40.093 38.000 0.128 0.000 1.240 52 I HN 0.369 nan 8.210 nan 0.000 0.423 53 I N 6.076 126.688 120.570 0.070 0.000 2.569 53 I HA 0.448 4.615 4.170 -0.005 0.000 0.290 53 I C -1.531 174.530 176.117 -0.095 0.000 1.088 53 I CA -0.823 60.449 61.300 -0.047 0.000 1.047 53 I CB 2.202 40.168 38.000 -0.058 0.000 1.237 53 I HN 0.487 nan 8.210 nan 0.000 0.421 54 Y N 6.094 126.079 120.300 -0.526 0.000 2.513 54 Y HA 0.575 5.122 4.550 -0.006 0.000 0.340 54 Y C -1.458 174.158 175.900 -0.474 0.000 1.055 54 Y CA -0.713 57.050 58.100 -0.561 0.000 1.020 54 Y CB 1.883 39.789 38.460 -0.922 0.000 1.301 54 Y HN 0.754 nan 8.280 nan 0.000 0.453 55 N N 0.031 118.097 118.700 -1.056 0.000 2.416 55 N HA 0.304 5.041 4.740 -0.005 0.000 0.276 55 N C -0.606 174.346 175.510 -0.930 0.000 1.261 55 N CA -0.299 52.304 53.050 -0.745 0.000 0.790 55 N CB 1.793 40.057 38.487 -0.371 0.000 1.554 55 N HN 0.422 nan 8.380 nan 0.000 0.481 56 S N -0.542 114.921 115.700 -0.394 0.000 2.603 56 S HA -0.003 4.464 4.470 -0.005 0.000 0.229 56 S C 0.968 175.466 174.600 -0.170 0.000 0.972 56 S CA 0.453 58.550 58.200 -0.172 0.000 0.935 56 S CB -0.438 62.778 63.200 0.028 0.000 0.769 56 S HN 0.381 nan 8.310 nan 0.000 0.536 57 V N 1.455 121.240 119.914 -0.214 0.000 2.490 57 V HA 0.223 4.340 4.120 -0.005 0.000 0.238 57 V C 2.807 178.807 176.094 -0.157 0.000 1.056 57 V CA 1.386 63.598 62.300 -0.147 0.000 1.075 57 V CB -1.362 30.386 31.823 -0.126 0.000 0.746 57 V HN 0.567 nan 8.190 nan 0.000 0.479 58 G N -0.773 107.905 108.800 -0.204 0.000 2.443 58 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.219 58 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.219 58 G C 0.805 175.594 174.900 -0.184 0.000 1.131 58 G CA 0.557 45.549 45.100 -0.179 0.000 0.775 58 G HN 0.549 nan 8.290 nan 0.000 0.547 59 K N -0.777 119.453 120.400 -0.283 0.000 3.148 59 K HA -0.205 4.111 4.320 -0.005 0.000 0.267 59 K C 0.135 176.709 176.600 -0.044 0.000 0.996 59 K CA 0.578 56.767 56.287 -0.163 0.000 0.737 59 K CB -0.890 31.591 32.500 -0.032 0.000 1.308 59 K HN 0.504 nan 8.250 nan 0.000 0.470 60 R N 1.498 121.925 120.500 -0.123 0.000 2.502 60 R HA 0.267 4.604 4.340 -0.005 0.000 0.298 60 R C -1.258 175.137 176.300 0.157 0.000 1.018 60 R CA -0.910 55.204 56.100 0.024 0.000 0.899 60 R CB 0.893 31.170 30.300 -0.038 0.000 1.181 60 R HN 0.119 nan 8.270 nan 0.000 0.444 61 L N 3.362 124.783 121.223 0.330 0.000 2.313 61 L HA 0.375 4.712 4.340 -0.005 0.000 0.282 61 L C -1.031 175.975 176.870 0.227 0.000 1.092 61 L CA 0.706 55.755 54.840 0.349 0.000 0.831 61 L CB 1.393 43.673 42.059 0.369 0.000 1.159 61 L HN 0.556 nan 8.230 nan 0.000 0.442 62 S N 3.550 119.349 115.700 0.165 0.000 2.536 62 S HA 0.965 5.432 4.470 -0.005 0.000 0.298 62 S C -0.769 173.907 174.600 0.126 0.000 1.083 62 S CA -0.336 57.936 58.200 0.121 0.000 0.995 62 S CB 1.820 65.055 63.200 0.059 0.000 1.058 62 S HN 0.947 nan 8.310 nan 0.000 0.488 63 A N 1.593 124.477 122.820 0.107 0.000 2.549 63 A HA 0.851 5.167 4.320 -0.005 0.000 0.297 63 A C -1.296 176.317 177.584 0.049 0.000 1.061 63 A CA -0.760 51.328 52.037 0.084 0.000 0.690 63 A CB 1.218 20.272 19.000 0.091 0.000 1.287 63 A HN 0.830 nan 8.150 nan 0.000 0.402 64 V N -0.480 119.456 119.914 0.036 0.000 2.925 64 V HA 0.838 4.954 4.120 -0.005 0.000 0.311 64 V C -0.671 175.403 176.094 -0.033 0.000 1.104 64 V CA -0.842 61.471 62.300 0.023 0.000 0.954 64 V CB 1.478 33.342 31.823 0.068 0.000 1.022 64 V HN 0.793 nan 8.190 nan 0.000 0.427 65 V N 2.650 122.518 119.914 -0.076 0.000 2.577 65 V HA 0.845 4.962 4.120 -0.005 0.000 0.303 65 V C -0.040 176.051 176.094 -0.005 0.000 1.042 65 V CA -0.042 62.169 62.300 -0.149 0.000 0.872 65 V CB 1.907 33.461 31.823 -0.448 0.000 0.998 65 V HN 1.237 nan 8.190 nan 0.000 0.423 66 S N 3.771 119.437 115.700 -0.057 0.000 2.627 66 S HA 0.880 5.346 4.470 -0.005 0.000 0.283 66 S C -1.498 173.010 174.600 -0.152 0.000 1.127 66 S CA -0.795 57.419 58.200 0.024 0.000 0.863 66 S CB 2.044 65.280 63.200 0.061 0.000 1.121 66 S HN 0.413 nan 8.310 nan 0.000 0.479 67 Y N -0.132 120.225 120.300 0.095 0.000 2.602 67 Y HA 0.509 5.056 4.550 -0.005 0.000 0.342 67 Y C -1.962 173.953 175.900 0.025 0.000 1.029 67 Y CA -2.147 55.978 58.100 0.041 0.000 1.080 67 Y CB 1.538 40.037 38.460 0.066 0.000 1.284 67 Y HN 0.421 nan 8.280 nan 0.000 0.485 68 P HA -0.148 nan 4.420 nan 0.000 0.219 68 P C 0.549 177.902 177.300 0.089 0.000 1.146 68 P CA 1.919 65.082 63.100 0.106 0.000 0.808 68 P CB 0.032 31.782 31.700 0.084 0.000 0.779 69 N N -1.591 117.168 118.700 0.099 0.000 2.512 69 N HA -0.021 4.715 4.740 -0.005 0.000 0.183 69 N C 1.294 176.844 175.510 0.067 0.000 1.073 69 N CA 0.871 53.959 53.050 0.062 0.000 0.911 69 N CB -0.325 38.182 38.487 0.033 0.000 0.964 69 N HN 0.122 nan 8.380 nan 0.000 0.447 70 G N 0.284 109.142 108.800 0.097 0.000 2.218 70 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.216 70 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.216 70 G C -0.390 174.575 174.900 0.109 0.000 0.994 70 G CA 0.027 45.178 45.100 0.085 0.000 0.637 70 G HN 0.523 nan 8.290 nan 0.000 0.505 71 D N 0.898 121.383 120.400 0.141 0.000 2.414 71 D HA 0.557 5.193 4.640 -0.005 0.000 0.242 71 D C 0.121 176.560 176.300 0.233 0.000 1.129 71 D CA 1.235 55.335 54.000 0.167 0.000 0.885 71 D CB 1.103 42.001 40.800 0.163 0.000 1.198 71 D HN 0.267 nan 8.370 nan 0.000 0.437 72 S N 1.086 116.911 115.700 0.208 0.000 2.543 72 S HA 0.734 5.201 4.470 -0.005 0.000 0.271 72 S C -1.558 173.162 174.600 0.201 0.000 1.148 72 S CA -0.544 57.770 58.200 0.190 0.000 0.914 72 S CB 0.907 64.177 63.200 0.117 0.000 1.096 72 S HN 0.596 nan 8.310 nan 0.000 0.471 73 A N 2.982 125.928 122.820 0.210 0.000 2.374 73 A HA 0.895 5.212 4.320 -0.005 0.000 0.317 73 A C -0.443 177.194 177.584 0.088 0.000 1.094 73 A CA -0.589 51.552 52.037 0.173 0.000 0.765 73 A CB 1.762 20.925 19.000 0.272 0.000 1.268 73 A HN 0.669 nan 8.150 nan 0.000 0.438 74 T N 0.564 115.170 114.554 0.086 0.000 2.893 74 T HA 0.642 4.989 4.350 -0.005 0.000 0.291 74 T C -1.299 173.452 174.700 0.084 0.000 1.028 74 T CA -0.476 61.664 62.100 0.067 0.000 0.995 74 T CB 1.632 70.536 68.868 0.060 0.000 1.051 74 T HN 1.163 nan 8.240 nan 0.000 0.470 75 V N 1.760 121.726 119.914 0.087 0.000 2.808 75 V HA 0.772 4.889 4.120 -0.005 0.000 0.308 75 V C -1.286 174.884 176.094 0.127 0.000 1.099 75 V CA -0.264 62.103 62.300 0.113 0.000 0.920 75 V CB 2.343 34.239 31.823 0.122 0.000 1.014 75 V HN 0.948 nan 8.190 nan 0.000 0.425 76 S N 5.102 120.888 115.700 0.143 0.000 2.536 76 S HA 0.774 5.241 4.470 -0.005 0.000 0.287 76 S C -1.904 172.843 174.600 0.245 0.000 1.101 76 S CA -0.419 57.879 58.200 0.162 0.000 0.950 76 S CB 1.773 65.034 63.200 0.103 0.000 1.056 76 S HN 0.810 nan 8.310 nan 0.000 0.481 77 Y N 1.518 121.877 120.300 0.098 0.000 2.433 77 Y HA 0.390 4.936 4.550 -0.006 0.000 0.337 77 Y C -1.565 174.399 175.900 0.107 0.000 1.026 77 Y CA -1.097 57.060 58.100 0.095 0.000 1.037 77 Y CB 1.144 39.666 38.460 0.103 0.000 1.245 77 Y HN 0.507 nan 8.280 nan 0.000 0.443 78 D N 4.857 124.973 120.400 -0.474 0.000 2.325 78 D HA 0.428 5.064 4.640 -0.005 0.000 0.251 78 D C -1.033 174.935 176.300 -0.554 0.000 1.196 78 D CA 0.630 54.408 54.000 -0.370 0.000 0.866 78 D CB 1.507 42.157 40.800 -0.250 0.000 1.101 78 D HN 0.383 nan 8.370 nan 0.000 0.476 79 V N 2.365 122.170 119.914 -0.181 0.000 3.077 79 V HA 0.202 4.319 4.120 -0.005 0.000 0.299 79 V C -1.739 174.421 176.094 0.111 0.000 1.276 79 V CA -0.868 61.391 62.300 -0.068 0.000 0.993 79 V CB 2.700 34.553 31.823 0.050 0.000 1.076 79 V HN 0.318 nan 8.190 nan 0.000 0.434 80 D N 4.820 125.266 120.400 0.076 0.000 2.479 80 D HA 0.319 4.956 4.640 -0.005 0.000 0.218 80 D C 1.125 177.471 176.300 0.077 0.000 1.131 80 D CA -0.107 53.955 54.000 0.103 0.000 0.916 80 D CB 1.012 41.827 40.800 0.025 0.000 1.022 80 D HN 0.562 nan 8.370 nan 0.000 0.515 81 L N 2.148 123.428 121.223 0.094 0.000 2.265 81 L HA -0.129 4.207 4.340 -0.005 0.000 0.215 81 L C 1.382 178.270 176.870 0.031 0.000 1.117 81 L CA 0.570 55.413 54.840 0.005 0.000 0.782 81 L CB -0.038 41.879 42.059 -0.238 0.000 0.914 81 L HN 0.283 nan 8.230 nan 0.000 0.441 82 D N 0.325 120.681 120.400 -0.074 0.000 2.182 82 D HA -0.167 4.470 4.640 -0.005 0.000 0.201 82 D C 1.624 177.710 176.300 -0.356 0.000 0.986 82 D CA 1.066 54.785 54.000 -0.469 0.000 0.847 82 D CB -0.188 40.312 40.800 -0.500 0.000 0.942 82 D HN 0.285 nan 8.370 nan 0.000 0.467 83 N N -0.250 118.365 118.700 -0.142 0.000 2.461 83 N HA -0.041 4.695 4.740 -0.005 0.000 0.188 83 N C 1.443 176.968 175.510 0.024 0.000 1.134 83 N CA 0.097 53.110 53.050 -0.063 0.000 0.878 83 N CB 1.027 39.494 38.487 -0.033 0.000 0.972 83 N HN 0.212 nan 8.380 nan 0.000 0.456 84 V N -1.380 118.575 119.914 0.067 0.000 3.058 84 V HA 0.309 4.426 4.120 -0.005 0.000 0.233 84 V C 0.366 176.560 176.094 0.166 0.000 1.255 84 V CA 0.056 62.424 62.300 0.113 0.000 1.267 84 V CB 0.172 32.062 31.823 0.111 0.000 1.049 84 V HN -0.074 nan 8.190 nan 0.000 0.486 85 L N 3.376 124.734 121.223 0.225 0.000 2.395 85 L HA 0.448 4.784 4.340 -0.005 0.000 0.269 85 L C -2.047 175.088 176.870 0.441 0.000 1.133 85 L CA -1.792 53.219 54.840 0.284 0.000 0.812 85 L CB 0.876 43.102 42.059 0.277 0.000 1.125 85 L HN 0.237 nan 8.230 nan 0.000 0.452 86 P HA -0.006 nan 4.420 nan 0.000 0.272 86 P C 0.125 177.425 177.300 -0.001 0.000 1.230 86 P CA -0.275 62.966 63.100 0.235 0.000 0.788 86 P CB 0.831 32.613 31.700 0.137 0.000 0.949 87 E N 0.958 120.922 120.200 -0.394 0.000 2.085 87 E HA -0.155 4.192 4.350 -0.005 0.000 0.194 87 E C -0.354 175.846 176.600 -0.667 0.000 0.994 87 E CA 1.065 56.714 56.400 -1.251 0.000 0.801 87 E CB -0.021 28.999 29.700 -1.132 0.000 0.743 87 E HN 0.417 nan 8.360 nan 0.000 0.453 88 W N 0.348 121.483 121.300 -0.274 0.000 2.551 88 W HA 0.422 5.080 4.660 -0.003 0.000 0.330 88 W C -0.465 175.997 176.519 -0.095 0.000 1.063 88 W CA -0.808 56.436 57.345 -0.168 0.000 1.222 88 W CB 1.627 30.965 29.460 -0.204 0.000 1.349 88 W HN -0.120 nan 8.180 nan 0.000 0.536 89 V N 0.083 120.110 119.914 0.189 0.000 3.167 89 V HA 0.705 4.821 4.120 -0.005 0.000 0.310 89 V C -0.727 175.412 176.094 0.076 0.000 1.207 89 V CA -1.795 60.555 62.300 0.084 0.000 1.059 89 V CB 2.148 33.974 31.823 0.004 0.000 1.079 89 V HN 0.585 nan 8.190 nan 0.000 0.446 90 R N 0.083 120.582 120.500 -0.002 0.000 2.803 90 R HA 0.861 5.197 4.340 -0.005 0.000 0.276 90 R C -1.158 175.028 176.300 -0.190 0.000 0.978 90 R CA -0.591 55.487 56.100 -0.037 0.000 0.939 90 R CB 2.315 32.599 30.300 -0.026 0.000 1.179 90 R HN 1.020 nan 8.270 nan 0.000 0.472 91 V N -1.267 118.518 119.914 -0.216 0.000 2.715 91 V HA 1.011 5.127 4.120 -0.005 0.000 0.310 91 V C -0.112 175.807 176.094 -0.293 0.000 1.054 91 V CA -0.419 61.628 62.300 -0.422 0.000 0.928 91 V CB 1.684 33.240 31.823 -0.446 0.000 1.007 91 V HN 0.910 nan 8.190 nan 0.000 0.437 92 G N 2.310 110.578 108.800 -0.887 0.000 2.600 92 G HA2 0.650 4.607 3.960 -0.005 0.000 0.293 92 G HA3 0.650 4.607 3.960 -0.005 0.000 0.293 92 G C -1.897 172.457 174.900 -0.910 0.000 1.408 92 G CA -1.024 43.602 45.100 -0.789 0.000 0.782 92 G HN 0.883 nan 8.290 nan 0.000 0.482 93 L N 0.367 121.208 121.223 -0.638 0.000 2.342 93 L HA 0.801 5.137 4.340 -0.005 0.000 0.271 93 L C 0.025 176.844 176.870 -0.085 0.000 1.008 93 L CA -0.896 53.652 54.840 -0.486 0.000 0.818 93 L CB 2.195 43.729 42.059 -0.875 0.000 1.296 93 L HN 0.567 nan 8.230 nan 0.000 0.427 94 S N 1.129 116.781 115.700 -0.080 0.000 2.569 94 S HA 0.945 5.411 4.470 -0.005 0.000 0.280 94 S C -1.331 173.179 174.600 -0.149 0.000 1.111 94 S CA -0.232 57.900 58.200 -0.113 0.000 0.887 94 S CB 2.016 65.061 63.200 -0.258 0.000 1.095 94 S HN 0.801 nan 8.310 nan 0.000 0.476 95 A N 1.754 124.495 122.820 -0.131 0.000 2.606 95 A HA 0.889 5.205 4.320 -0.005 0.000 0.293 95 A C -0.764 176.778 177.584 -0.070 0.000 1.082 95 A CA -0.389 51.594 52.037 -0.091 0.000 0.685 95 A CB 1.374 20.328 19.000 -0.076 0.000 1.284 95 A HN 1.612 nan 8.150 nan 0.000 0.408 96 S N -0.419 115.261 115.700 -0.035 0.000 2.588 96 S HA 0.908 5.375 4.470 -0.005 0.000 0.275 96 S C -0.370 174.233 174.600 0.005 0.000 1.130 96 S CA 0.137 58.323 58.200 -0.024 0.000 0.855 96 S CB 1.570 64.751 63.200 -0.032 0.000 1.116 96 S HN 2.076 nan 8.310 nan 0.000 0.472 97 T N -1.497 113.056 114.554 -0.003 0.000 2.907 97 T HA 0.914 5.260 4.350 -0.005 0.000 0.290 97 T C 0.477 175.162 174.700 -0.025 0.000 1.066 97 T CA -0.212 61.892 62.100 0.007 0.000 1.012 97 T CB 1.298 70.176 68.868 0.016 0.000 1.184 97 T HN 1.196 nan 8.240 nan 0.000 0.522 98 G N -0.037 108.735 108.800 -0.046 0.000 3.324 98 G HA2 0.444 4.401 3.960 -0.005 0.000 0.188 98 G HA3 0.444 4.401 3.960 -0.005 0.000 0.188 98 G C 0.143 174.966 174.900 -0.129 0.000 1.384 98 G CA -0.591 44.453 45.100 -0.094 0.000 0.841 98 G HN 0.565 nan 8.290 nan 0.000 0.758 99 L N 0.034 121.114 121.223 -0.239 0.000 2.240 99 L HA 0.353 4.689 4.340 -0.005 0.000 0.211 99 L C 0.310 176.968 176.870 -0.354 0.000 1.106 99 L CA 0.469 55.103 54.840 -0.344 0.000 0.793 99 L CB -0.793 40.936 42.059 -0.551 0.000 0.927 99 L HN 0.247 nan 8.230 nan 0.000 0.446 100 Y N -0.396 119.816 120.300 -0.146 0.000 2.534 100 Y HA 0.569 5.116 4.550 -0.006 0.000 0.329 100 Y C 0.460 176.336 175.900 -0.039 0.000 1.154 100 Y CA -1.582 56.470 58.100 -0.081 0.000 1.192 100 Y CB 1.026 39.430 38.460 -0.094 0.000 1.275 100 Y HN -0.031 nan 8.280 nan 0.000 0.491 101 K N -0.026 120.492 120.400 0.197 0.000 2.499 101 K HA 0.819 5.136 4.320 -0.005 0.000 0.277 101 K C -1.733 174.932 176.600 0.108 0.000 1.025 101 K CA -1.118 55.237 56.287 0.113 0.000 0.900 101 K CB 3.372 35.916 32.500 0.072 0.000 1.494 101 K HN 0.703 nan 8.250 nan 0.000 0.442 102 E N -0.255 119.997 120.200 0.087 0.000 2.392 102 E HA 0.136 4.482 4.350 -0.005 0.000 0.281 102 E C -1.404 175.243 176.600 0.077 0.000 1.088 102 E CA -1.016 55.436 56.400 0.087 0.000 0.850 102 E CB 1.267 31.033 29.700 0.111 0.000 1.267 102 E HN 0.725 nan 8.360 nan 0.000 0.438 103 T N -0.036 114.568 114.554 0.083 0.000 2.907 103 T HA 0.352 4.699 4.350 -0.005 0.000 0.298 103 T C -0.086 174.675 174.700 0.103 0.000 1.017 103 T CA -0.519 61.628 62.100 0.079 0.000 1.118 103 T CB 0.131 69.049 68.868 0.083 0.000 0.948 103 T HN 0.509 nan 8.240 nan 0.000 0.531 104 N N 1.250 119.996 118.700 0.076 0.000 2.813 104 N HA 0.268 5.005 4.740 -0.005 0.000 0.282 104 N C -1.086 174.462 175.510 0.063 0.000 1.748 104 N CA -0.523 52.574 53.050 0.078 0.000 0.860 104 N CB 1.021 39.522 38.487 0.022 0.000 1.204 104 N HN 0.590 nan 8.380 nan 0.000 0.490 105 T N 1.468 116.098 114.554 0.126 0.000 2.771 105 T HA 0.359 4.706 4.350 -0.005 0.000 0.291 105 T C 0.162 174.964 174.700 0.171 0.000 0.954 105 T CA -0.295 61.867 62.100 0.104 0.000 1.045 105 T CB 1.044 69.984 68.868 0.119 0.000 0.917 105 T HN 0.103 nan 8.240 nan 0.000 0.484 106 I N 4.444 125.065 120.570 0.086 0.000 2.354 106 I HA 0.249 4.415 4.170 -0.005 0.000 0.292 106 I C 0.416 176.703 176.117 0.284 0.000 0.989 106 I CA -0.573 60.838 61.300 0.184 0.000 1.188 106 I CB 1.438 39.437 38.000 -0.002 0.000 1.342 106 I HN 0.547 nan 8.210 nan 0.000 0.457 107 L N 4.425 125.887 121.223 0.398 0.000 2.463 107 L HA 0.127 4.463 4.340 -0.005 0.000 0.219 107 L C 0.733 177.924 176.870 0.534 0.000 1.088 107 L CA 0.648 55.735 54.840 0.412 0.000 0.849 107 L CB -0.072 42.135 42.059 0.248 0.000 1.012 107 L HN 0.806 nan 8.230 nan 0.000 0.468 108 S N -2.736 113.319 115.700 0.592 0.000 2.552 108 S HA 0.541 5.007 4.470 -0.005 0.000 0.272 108 S C -2.064 172.974 174.600 0.730 0.000 1.150 108 S CA -0.758 57.744 58.200 0.504 0.000 0.849 108 S CB 1.572 64.943 63.200 0.286 0.000 1.113 108 S HN 0.086 nan 8.310 nan 0.000 0.458 109 W N 2.690 124.268 121.300 0.464 0.000 3.544 109 W HA 0.660 5.316 4.660 -0.006 0.000 0.326 109 W C -1.238 175.494 176.519 0.355 0.000 1.137 109 W CA -0.265 57.394 57.345 0.523 0.000 1.252 109 W CB 1.502 31.400 29.460 0.730 0.000 1.302 109 W HN 1.248 nan 8.180 nan 0.000 0.467 110 S N 4.578 120.339 115.700 0.102 0.000 2.600 110 S HA 0.908 5.375 4.470 -0.005 0.000 0.300 110 S C -1.514 172.765 174.600 -0.535 0.000 1.087 110 S CA -0.620 57.360 58.200 -0.368 0.000 0.965 110 S CB 2.758 65.859 63.200 -0.165 0.000 1.089 110 S HN 0.693 nan 8.310 nan 0.000 0.496 111 F N 0.395 119.634 119.950 -1.185 0.000 2.615 111 F HA 0.632 5.155 4.527 -0.005 0.000 0.312 111 F C -1.431 173.940 175.800 -0.714 0.000 1.119 111 F CA -0.037 57.363 58.000 -1.000 0.000 0.979 111 F CB 2.003 40.127 39.000 -1.460 0.000 1.266 111 F HN 0.739 nan 8.300 nan 0.000 0.444 112 T N 3.722 117.543 114.554 -1.221 0.000 2.928 112 T HA 0.581 4.927 4.350 -0.005 0.000 0.296 112 T C -1.172 172.995 174.700 -0.888 0.000 1.000 112 T CA -0.784 60.875 62.100 -0.735 0.000 0.989 112 T CB 1.450 70.146 68.868 -0.287 0.000 1.005 112 T HN 0.659 nan 8.240 nan 0.000 0.442 113 S N 3.003 118.421 115.700 -0.470 0.000 2.566 113 S HA 0.839 5.305 4.470 -0.005 0.000 0.298 113 S C -1.111 173.479 174.600 -0.016 0.000 1.083 113 S CA -1.105 57.033 58.200 -0.103 0.000 0.978 113 S CB 2.056 65.369 63.200 0.188 0.000 1.073 113 S HN 0.582 nan 8.310 nan 0.000 0.491 114 K N 1.224 121.634 120.400 0.018 0.000 2.501 114 K HA 0.472 4.789 4.320 -0.005 0.000 0.252 114 K C -1.701 174.906 176.600 0.013 0.000 0.934 114 K CA -0.515 55.774 56.287 0.003 0.000 0.797 114 K CB 2.102 34.587 32.500 -0.025 0.000 1.270 114 K HN 0.576 nan 8.250 nan 0.000 0.431 115 L N 3.348 124.565 121.223 -0.010 0.000 2.316 115 L HA 0.470 4.807 4.340 -0.005 0.000 0.280 115 L C -0.485 176.372 176.870 -0.022 0.000 1.006 115 L CA -0.733 54.089 54.840 -0.030 0.000 0.836 115 L CB 1.254 43.256 42.059 -0.095 0.000 1.221 115 L HN 0.388 nan 8.230 nan 0.000 0.418 116 K N 1.680 122.068 120.400 -0.020 0.000 2.156 116 K HA 0.706 5.022 4.320 -0.005 0.000 0.250 116 K C -0.627 175.955 176.600 -0.030 0.000 0.955 116 K CA -0.582 55.690 56.287 -0.025 0.000 0.855 116 K CB 2.470 34.949 32.500 -0.035 0.000 1.101 116 K HN 0.399 nan 8.250 nan 0.000 0.434 117 S N -0.172 115.507 115.700 -0.035 0.000 2.709 117 S HA 0.113 4.580 4.470 -0.005 0.000 0.302 117 S C 0.248 174.822 174.600 -0.043 0.000 1.127 117 S CA -0.985 57.197 58.200 -0.030 0.000 0.905 117 S CB 0.848 64.038 63.200 -0.015 0.000 1.151 117 S HN 0.847 nan 8.310 nan 0.000 0.510 118 N N 0.498 119.180 118.700 -0.029 0.000 2.861 118 N HA -0.094 4.643 4.740 -0.005 0.000 0.203 118 N C 0.548 176.037 175.510 -0.035 0.000 1.537 118 N CA 0.789 53.821 53.050 -0.030 0.000 0.981 118 N CB -0.011 38.467 38.487 -0.015 0.000 1.179 118 N HN 0.208 nan 8.380 nan 0.000 0.455 119 S N -1.287 114.384 115.700 -0.049 0.000 3.884 119 S HA 0.245 4.712 4.470 -0.005 0.000 0.174 119 S C 0.790 175.334 174.600 -0.093 0.000 0.872 119 S CA 0.361 58.530 58.200 -0.050 0.000 1.015 119 S CB 0.697 63.881 63.200 -0.027 0.000 1.395 119 S HN 0.377 nan 8.310 nan 0.000 0.737 120 T N 0.182 114.660 114.554 -0.128 0.000 3.324 120 T HA 0.317 4.664 4.350 -0.005 0.000 0.127 120 T C -0.156 174.246 174.700 -0.497 0.000 0.836 120 T CA -0.200 61.758 62.100 -0.237 0.000 0.774 120 T CB 0.032 68.865 68.868 -0.059 0.000 1.366 120 T HN 0.324 nan 8.240 nan 0.000 0.277 121 H N 1.214 120.274 119.070 -0.015 0.000 3.367 121 H HA 0.260 4.812 4.556 -0.006 0.000 0.257 121 H C 0.051 175.370 175.328 -0.014 0.000 1.201 121 H CA -0.075 55.961 56.048 -0.019 0.000 1.102 121 H CB 0.672 30.421 29.762 -0.022 0.000 1.656 121 H HN 0.578 nan 8.280 nan 0.000 0.662 122 E N 2.057 122.293 120.200 0.060 0.000 2.406 122 E HA 0.178 4.525 4.350 -0.005 0.000 0.258 122 E C -0.724 175.888 176.600 0.020 0.000 1.043 122 E CA 0.400 56.822 56.400 0.036 0.000 0.929 122 E CB 0.563 30.277 29.700 0.023 0.000 0.969 122 E HN -0.052 nan 8.360 nan 0.000 0.462 123 T N 4.010 118.581 114.554 0.028 0.000 2.982 123 T HA 0.298 4.645 4.350 -0.005 0.000 0.321 123 T C -1.101 173.616 174.700 0.028 0.000 1.229 123 T CA -1.014 61.099 62.100 0.020 0.000 1.044 123 T CB 1.224 70.108 68.868 0.026 0.000 1.184 123 T HN 0.432 nan 8.240 nan 0.000 0.477 124 N N 1.431 120.145 118.700 0.023 0.000 2.456 124 N HA 0.787 5.523 4.740 -0.005 0.000 0.288 124 N C -0.857 174.675 175.510 0.037 0.000 1.059 124 N CA -0.431 52.644 53.050 0.041 0.000 0.946 124 N CB 1.577 40.091 38.487 0.044 0.000 1.150 124 N HN 0.898 nan 8.380 nan 0.000 0.479 125 A N 1.244 124.098 122.820 0.058 0.000 2.520 125 A HA 0.645 4.962 4.320 -0.005 0.000 0.298 125 A C -1.726 175.915 177.584 0.094 0.000 1.051 125 A CA -0.572 51.496 52.037 0.052 0.000 0.690 125 A CB 1.039 20.051 19.000 0.020 0.000 1.281 125 A HN 0.530 nan 8.150 nan 0.000 0.402 126 L N 1.806 123.095 121.223 0.110 0.000 2.341 126 L HA 0.827 5.164 4.340 -0.005 0.000 0.278 126 L C -0.913 176.004 176.870 0.077 0.000 1.005 126 L CA -0.143 54.787 54.840 0.150 0.000 0.818 126 L CB 1.654 43.871 42.059 0.263 0.000 1.259 126 L HN 0.872 nan 8.230 nan 0.000 0.418 127 H N 4.500 123.526 119.070 -0.072 0.000 2.689 127 H HA 0.673 5.226 4.556 -0.005 0.000 0.346 127 H C -1.669 173.533 175.328 -0.209 0.000 1.037 127 H CA -0.704 55.209 56.048 -0.225 0.000 1.234 127 H CB 1.150 30.793 29.762 -0.198 0.000 1.572 127 H HN 0.501 nan 8.280 nan 0.000 0.524 128 F N 3.135 122.502 119.950 -0.972 0.000 2.588 128 F HA 0.870 5.395 4.527 -0.004 0.000 0.314 128 F C -1.560 173.520 175.800 -1.199 0.000 1.069 128 F CA -0.969 56.370 58.000 -1.100 0.000 0.931 128 F CB 0.788 39.032 39.000 -1.259 0.000 1.260 128 F HN 0.544 nan 8.300 nan 0.000 0.465 129 V N 1.566 121.031 119.914 -0.748 0.000 2.733 129 V HA 0.750 4.867 4.120 -0.005 0.000 0.306 129 V C -2.133 173.620 176.094 -0.569 0.000 1.084 129 V CA -1.210 60.752 62.300 -0.563 0.000 0.905 129 V CB 1.983 33.614 31.823 -0.320 0.000 1.010 129 V HN 0.710 nan 8.190 nan 0.000 0.424 130 F N 4.441 124.347 119.950 -0.072 0.000 2.403 130 F HA 0.524 5.047 4.527 -0.007 0.000 0.355 130 F C 1.023 176.663 175.800 -0.267 0.000 1.119 130 F CA -0.984 56.857 58.000 -0.265 0.000 1.007 130 F CB 1.962 40.621 39.000 -0.567 0.000 1.194 130 F HN 0.540 nan 8.300 nan 0.000 0.443 131 N N 1.116 119.791 118.700 -0.040 0.000 2.282 131 N HA 0.061 4.797 4.740 -0.005 0.000 0.185 131 N C -0.185 175.300 175.510 -0.042 0.000 1.099 131 N CA 0.408 53.453 53.050 -0.008 0.000 0.878 131 N CB 0.472 38.974 38.487 0.025 0.000 0.993 131 N HN 0.521 nan 8.380 nan 0.000 0.481 132 Q N -0.029 119.692 119.800 -0.131 0.000 2.315 132 Q HA 0.345 4.682 4.340 -0.005 0.000 0.273 132 Q C -1.258 174.624 176.000 -0.196 0.000 1.053 132 Q CA -0.426 55.335 55.803 -0.072 0.000 0.817 132 Q CB 1.684 30.439 28.738 0.028 0.000 1.326 132 Q HN -0.027 nan 8.270 nan 0.000 0.423 133 F N 0.359 120.369 119.950 0.099 0.000 2.422 133 F HA 0.465 4.988 4.527 -0.007 0.000 0.333 133 F C 0.812 176.629 175.800 0.028 0.000 1.095 133 F CA -0.440 57.577 58.000 0.028 0.000 1.038 133 F CB 1.544 40.529 39.000 -0.023 0.000 1.156 133 F HN 0.216 nan 8.300 nan 0.000 0.483 134 S N 1.952 117.760 115.700 0.180 0.000 2.646 134 S HA 0.204 4.671 4.470 -0.005 0.000 0.276 134 S C 1.192 175.849 174.600 0.094 0.000 1.222 134 S CA -0.987 57.281 58.200 0.113 0.000 1.014 134 S CB 1.617 64.865 63.200 0.079 0.000 0.991 134 S HN 0.573 nan 8.310 nan 0.000 0.533 135 K N 0.783 121.221 120.400 0.064 0.000 2.089 135 K HA -0.162 4.155 4.320 -0.005 0.000 0.210 135 K C 0.133 176.749 176.600 0.027 0.000 1.048 135 K CA 1.547 57.857 56.287 0.038 0.000 0.926 135 K CB -0.169 32.349 32.500 0.030 0.000 0.714 135 K HN 0.635 nan 8.250 nan 0.000 0.448 136 D N 0.746 121.163 120.400 0.029 0.000 2.483 136 D HA 0.023 4.659 4.640 -0.005 0.000 0.281 136 D C -1.056 175.257 176.300 0.021 0.000 1.174 136 D CA -0.298 53.713 54.000 0.017 0.000 0.938 136 D CB 0.452 41.258 40.800 0.011 0.000 1.002 136 D HN -0.188 nan 8.370 nan 0.000 0.501 137 Q N 2.369 122.184 119.800 0.024 0.000 2.472 137 Q HA 0.166 4.502 4.340 -0.005 0.000 0.227 137 Q C 0.718 176.721 176.000 0.005 0.000 1.156 137 Q CA 0.120 55.939 55.803 0.026 0.000 0.924 137 Q CB 0.560 29.312 28.738 0.024 0.000 1.354 137 Q HN 0.254 nan 8.270 nan 0.000 0.525 138 K N 1.509 121.902 120.400 -0.012 0.000 2.365 138 K HA -0.086 4.231 4.320 -0.005 0.000 0.199 138 K C 0.237 176.759 176.600 -0.131 0.000 1.045 138 K CA 1.106 57.356 56.287 -0.061 0.000 0.962 138 K CB 0.452 32.893 32.500 -0.098 0.000 0.759 138 K HN 0.613 nan 8.250 nan 0.000 0.469 139 D N 0.135 120.483 120.400 -0.088 0.000 2.328 139 D HA -0.005 4.632 4.640 -0.005 0.000 0.221 139 D C 0.230 176.476 176.300 -0.089 0.000 1.072 139 D CA 0.090 53.993 54.000 -0.162 0.000 0.850 139 D CB -0.035 40.727 40.800 -0.064 0.000 0.922 139 D HN 0.035 nan 8.370 nan 0.000 0.516 140 L N 0.649 121.877 121.223 0.009 0.000 2.329 140 L HA 0.450 4.786 4.340 -0.005 0.000 0.279 140 L C -0.068 176.832 176.870 0.051 0.000 1.014 140 L CA -1.049 53.810 54.840 0.031 0.000 0.814 140 L CB 2.395 44.452 42.059 -0.004 0.000 1.257 140 L HN -0.199 nan 8.230 nan 0.000 0.424 141 I N 4.476 125.056 120.570 0.017 0.000 2.301 141 I HA 0.228 4.394 4.170 -0.005 0.000 0.292 141 I C -0.187 175.917 176.117 -0.021 0.000 1.046 141 I CA -0.246 61.038 61.300 -0.027 0.000 1.282 141 I CB 0.696 38.630 38.000 -0.109 0.000 1.409 141 I HN 0.328 nan 8.210 nan 0.000 0.484 142 L N 7.346 128.553 121.223 -0.028 0.000 2.305 142 L HA 0.373 4.710 4.340 -0.005 0.000 0.281 142 L C -0.025 176.818 176.870 -0.046 0.000 1.085 142 L CA -0.281 54.534 54.840 -0.043 0.000 0.813 142 L CB 0.666 42.696 42.059 -0.048 0.000 1.157 142 L HN 0.604 nan 8.230 nan 0.000 0.436 143 Q N 1.377 121.146 119.800 -0.051 0.000 2.387 143 Q HA 0.574 4.911 4.340 -0.005 0.000 0.273 143 Q C 0.597 176.559 176.000 -0.064 0.000 1.089 143 Q CA -0.175 55.595 55.803 -0.056 0.000 0.824 143 Q CB 2.362 31.067 28.738 -0.056 0.000 1.367 143 Q HN 0.801 nan 8.270 nan 0.000 0.443 144 G N 1.895 110.658 108.800 -0.062 0.000 2.651 144 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.315 144 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.315 144 G C 0.105 174.971 174.900 -0.056 0.000 1.258 144 G CA 0.578 45.642 45.100 -0.061 0.000 1.002 144 G HN 0.768 nan 8.290 nan 0.000 0.551 145 D N 2.143 122.508 120.400 -0.058 0.000 2.349 145 D HA 0.413 5.049 4.640 -0.005 0.000 0.224 145 D C 1.432 177.697 176.300 -0.058 0.000 1.029 145 D CA 0.919 54.888 54.000 -0.052 0.000 0.879 145 D CB -0.251 40.521 40.800 -0.046 0.000 0.906 145 D HN 0.812 nan 8.370 nan 0.000 0.528 146 A N 0.953 123.730 122.820 -0.070 0.000 2.462 146 A HA 0.448 4.765 4.320 -0.005 0.000 0.243 146 A C 0.765 178.301 177.584 -0.080 0.000 1.076 146 A CA 0.028 52.012 52.037 -0.088 0.000 0.773 146 A CB 0.217 19.152 19.000 -0.107 0.000 1.010 146 A HN 0.158 nan 8.150 nan 0.000 0.493 147 T N -0.997 113.503 114.554 -0.091 0.000 2.883 147 T HA 0.759 5.106 4.350 -0.005 0.000 0.301 147 T C -0.350 174.288 174.700 -0.104 0.000 1.158 147 T CA -0.145 61.910 62.100 -0.076 0.000 1.007 147 T CB 1.432 70.271 68.868 -0.048 0.000 1.186 147 T HN 1.097 nan 8.240 nan 0.000 0.499 148 T N -0.866 113.643 114.554 -0.074 0.000 2.888 148 T HA 0.816 5.163 4.350 -0.005 0.000 0.284 148 T C 0.425 175.124 174.700 -0.001 0.000 1.017 148 T CA -0.666 61.399 62.100 -0.058 0.000 1.022 148 T CB 1.511 70.367 68.868 -0.019 0.000 1.013 148 T HN 1.114 nan 8.240 nan 0.000 0.465 149 G N 0.063 108.882 108.800 0.031 0.000 2.735 149 G HA2 0.518 4.475 3.960 -0.005 0.000 0.301 149 G HA3 0.518 4.475 3.960 -0.005 0.000 0.301 149 G C 0.800 175.738 174.900 0.063 0.000 1.279 149 G CA -0.353 44.771 45.100 0.040 0.000 1.019 149 G HN 0.853 nan 8.290 nan 0.000 0.497 150 T N -1.989 112.596 114.554 0.052 0.000 3.067 150 T HA -0.028 4.319 4.350 -0.005 0.000 0.261 150 T C 1.337 176.076 174.700 0.065 0.000 1.110 150 T CA 1.338 63.470 62.100 0.054 0.000 1.113 150 T CB -0.029 68.863 68.868 0.040 0.000 0.917 150 T HN 0.493 nan 8.240 nan 0.000 0.499 151 D N 1.489 121.930 120.400 0.069 0.000 2.363 151 D HA 0.182 4.819 4.640 -0.005 0.000 0.226 151 D C 1.654 178.020 176.300 0.110 0.000 1.020 151 D CA 0.514 54.560 54.000 0.077 0.000 0.892 151 D CB -0.961 39.880 40.800 0.069 0.000 0.900 151 D HN 0.550 nan 8.370 nan 0.000 0.531 152 G N -0.323 108.557 108.800 0.134 0.000 2.143 152 G HA2 -0.277 3.679 3.960 -0.005 0.000 0.249 152 G HA3 -0.277 3.679 3.960 -0.005 0.000 0.249 152 G C -0.031 175.065 174.900 0.327 0.000 0.981 152 G CA 0.031 45.246 45.100 0.193 0.000 0.665 152 G HN 0.437 nan 8.290 nan 0.000 0.528 153 N N -0.732 118.115 118.700 0.244 0.000 2.432 153 N HA 0.709 5.446 4.740 -0.005 0.000 0.292 153 N C -0.534 174.947 175.510 -0.049 0.000 1.193 153 N CA -0.772 52.413 53.050 0.225 0.000 0.878 153 N CB 1.630 40.197 38.487 0.133 0.000 1.252 153 N HN 0.330 nan 8.380 nan 0.000 0.520 154 L N 0.884 121.873 121.223 -0.391 0.000 2.280 154 L HA 0.388 4.725 4.340 -0.005 0.000 0.287 154 L C -0.541 176.164 176.870 -0.275 0.000 1.023 154 L CA -0.189 54.285 54.840 -0.610 0.000 0.819 154 L CB 0.539 41.821 42.059 -1.296 0.000 1.212 154 L HN 0.293 nan 8.230 nan 0.000 0.420 155 E N 5.980 126.074 120.200 -0.176 0.000 2.046 155 E HA 0.169 4.516 4.350 -0.005 0.000 0.279 155 E C 0.715 177.249 176.600 -0.111 0.000 0.989 155 E CA -0.099 56.244 56.400 -0.096 0.000 0.798 155 E CB 1.580 31.249 29.700 -0.051 0.000 1.086 155 E HN 0.793 nan 8.360 nan 0.000 0.399 156 L N 1.543 122.701 121.223 -0.108 0.000 2.109 156 L HA -0.073 4.263 4.340 -0.005 0.000 0.207 156 L C 1.364 178.185 176.870 -0.082 0.000 1.086 156 L CA 1.074 55.843 54.840 -0.119 0.000 0.760 156 L CB -0.079 41.900 42.059 -0.135 0.000 0.910 156 L HN 0.410 nan 8.230 nan 0.000 0.437 157 T N -3.031 111.491 114.554 -0.053 0.000 2.940 157 T HA 0.443 4.790 4.350 -0.005 0.000 0.288 157 T C -0.200 174.484 174.700 -0.026 0.000 1.045 157 T CA -0.902 61.176 62.100 -0.038 0.000 1.018 157 T CB 2.169 71.023 68.868 -0.023 0.000 1.151 157 T HN -0.098 nan 8.240 nan 0.000 0.529 158 R N 0.248 120.734 120.500 -0.022 0.000 2.491 158 R HA 0.531 4.868 4.340 -0.005 0.000 0.283 158 R C -1.131 175.166 176.300 -0.005 0.000 1.072 158 R CA -0.155 55.935 56.100 -0.017 0.000 1.048 158 R CB 0.112 30.401 30.300 -0.018 0.000 0.983 158 R HN 0.572 nan 8.270 nan 0.000 0.450 159 V N 4.321 124.233 119.914 -0.003 0.000 2.588 159 V HA 0.311 4.427 4.120 -0.005 0.000 0.304 159 V C -0.316 175.781 176.094 0.004 0.000 1.042 159 V CA -0.761 61.542 62.300 0.006 0.000 0.877 159 V CB 1.972 33.802 31.823 0.011 0.000 0.996 159 V HN 1.061 nan 8.190 nan 0.000 0.425 160 S N 2.627 118.331 115.700 0.007 0.000 2.624 160 S HA 0.166 4.633 4.470 -0.005 0.000 0.263 160 S C 1.541 176.146 174.600 0.008 0.000 1.287 160 S CA 0.033 58.237 58.200 0.006 0.000 0.990 160 S CB 1.072 64.275 63.200 0.006 0.000 0.950 160 S HN 1.026 nan 8.310 nan 0.000 0.561 161 S N 1.349 117.053 115.700 0.007 0.000 2.400 161 S HA -0.227 4.240 4.470 -0.005 0.000 0.232 161 S C 1.435 176.042 174.600 0.011 0.000 1.025 161 S CA 1.171 59.376 58.200 0.008 0.000 0.993 161 S CB -1.075 62.129 63.200 0.007 0.000 0.808 161 S HN 0.859 nan 8.310 nan 0.000 0.478 162 N N 1.644 120.351 118.700 0.011 0.000 2.573 162 N HA 0.067 4.804 4.740 -0.005 0.000 0.187 162 N C 1.397 176.916 175.510 0.016 0.000 1.107 162 N CA 0.910 53.967 53.050 0.013 0.000 0.918 162 N CB -0.526 37.968 38.487 0.012 0.000 0.966 162 N HN 0.738 nan 8.380 nan 0.000 0.448 163 G N -0.364 108.446 108.800 0.017 0.000 2.176 163 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.232 163 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.232 163 G C -0.203 174.711 174.900 0.024 0.000 0.986 163 G CA 0.083 45.196 45.100 0.022 0.000 0.643 163 G HN 0.407 nan 8.290 nan 0.000 0.522 164 S N 3.355 119.068 115.700 0.021 0.000 2.523 164 S HA 0.551 5.017 4.470 -0.005 0.000 0.275 164 S C -1.706 172.908 174.600 0.023 0.000 1.281 164 S CA -0.713 57.501 58.200 0.023 0.000 1.050 164 S CB 1.802 65.014 63.200 0.020 0.000 0.937 164 S HN 0.378 nan 8.310 nan 0.000 0.492 165 P HA 0.084 nan 4.420 nan 0.000 0.269 165 P C -0.896 176.418 177.300 0.023 0.000 1.215 165 P CA -0.323 62.794 63.100 0.029 0.000 0.780 165 P CB 0.489 32.214 31.700 0.042 0.000 0.898 166 Q N 0.462 120.271 119.800 0.015 0.000 2.301 166 Q HA 0.547 4.884 4.340 -0.005 0.000 0.267 166 Q C 0.613 176.617 176.000 0.006 0.000 1.035 166 Q CA -0.664 55.143 55.803 0.008 0.000 0.856 166 Q CB 1.819 30.556 28.738 -0.002 0.000 1.337 166 Q HN 0.539 nan 8.270 nan 0.000 0.450 167 G N 0.179 108.978 108.800 -0.001 0.000 2.588 167 G HA2 0.308 4.265 3.960 -0.005 0.000 0.281 167 G HA3 0.308 4.265 3.960 -0.005 0.000 0.281 167 G C -0.150 174.734 174.900 -0.026 0.000 1.236 167 G CA -0.026 45.066 45.100 -0.014 0.000 0.969 167 G HN 1.020 nan 8.290 nan 0.000 0.504 168 S N -2.179 113.497 115.700 -0.040 0.000 3.491 168 S HA -0.177 4.290 4.470 -0.005 0.000 0.371 168 S C 0.169 174.746 174.600 -0.037 0.000 0.980 168 S CA 0.782 58.955 58.200 -0.044 0.000 1.204 168 S CB -1.998 61.173 63.200 -0.047 0.000 0.915 168 S HN 1.475 nan 8.310 nan 0.000 0.482 169 S N -0.425 115.256 115.700 -0.033 0.000 2.532 169 S HA 0.834 5.301 4.470 -0.005 0.000 0.301 169 S C -0.609 173.966 174.600 -0.042 0.000 1.083 169 S CA -0.000 58.179 58.200 -0.034 0.000 1.025 169 S CB 2.038 65.223 63.200 -0.025 0.000 1.056 169 S HN 1.617 nan 8.310 nan 0.000 0.494 170 V N 3.059 122.941 119.914 -0.052 0.000 2.932 170 V HA 0.949 5.065 4.120 -0.005 0.000 0.307 170 V C -0.263 175.786 176.094 -0.076 0.000 1.147 170 V CA 0.421 62.680 62.300 -0.068 0.000 0.951 170 V CB 1.578 33.355 31.823 -0.078 0.000 1.031 170 V HN 1.183 nan 8.190 nan 0.000 0.426 171 G N 5.184 113.930 108.800 -0.091 0.000 2.673 171 G HA2 0.785 4.742 3.960 -0.005 0.000 0.292 171 G HA3 0.785 4.742 3.960 -0.005 0.000 0.292 171 G C -1.787 173.048 174.900 -0.107 0.000 1.450 171 G CA -0.908 44.136 45.100 -0.093 0.000 0.837 171 G HN 0.856 nan 8.290 nan 0.000 0.505 172 R N -0.818 119.627 120.500 -0.091 0.000 2.799 172 R HA 0.842 5.179 4.340 -0.005 0.000 0.270 172 R C -0.922 175.345 176.300 -0.055 0.000 1.010 172 R CA -0.834 55.230 56.100 -0.059 0.000 0.916 172 R CB 2.484 32.789 30.300 0.010 0.000 1.228 172 R HN 0.941 nan 8.270 nan 0.000 0.469 173 A N 1.710 124.494 122.820 -0.060 0.000 2.353 173 A HA 0.680 4.997 4.320 -0.005 0.000 0.299 173 A C -1.527 176.073 177.584 0.027 0.000 1.089 173 A CA -0.567 51.447 52.037 -0.039 0.000 0.736 173 A CB 0.816 19.757 19.000 -0.098 0.000 1.195 173 A HN 0.355 nan 8.150 nan 0.000 0.447 174 L N 1.908 123.184 121.223 0.089 0.000 2.334 174 L HA 0.582 4.919 4.340 -0.005 0.000 0.273 174 L C -0.107 176.896 176.870 0.221 0.000 1.013 174 L CA -0.392 54.525 54.840 0.129 0.000 0.816 174 L CB 1.227 43.301 42.059 0.026 0.000 1.278 174 L HN 0.698 nan 8.230 nan 0.000 0.431 175 F N 0.795 120.819 119.950 0.124 0.000 2.506 175 F HA 0.018 4.543 4.527 -0.003 0.000 0.351 175 F C 1.061 176.861 175.800 -0.001 0.000 1.136 175 F CA 0.167 58.117 58.000 -0.083 0.000 1.298 175 F CB 0.498 39.224 39.000 -0.456 0.000 1.145 175 F HN 0.515 nan 8.300 nan 0.000 0.593 176 Y N 4.072 123.789 120.300 -0.970 0.000 2.200 176 Y HA 0.112 4.658 4.550 -0.006 0.000 0.290 176 Y C 1.124 176.789 175.900 -0.391 0.000 1.137 176 Y CA 1.253 59.007 58.100 -0.576 0.000 1.163 176 Y CB -0.565 37.546 38.460 -0.582 0.000 0.988 176 Y HN 0.552 nan 8.280 nan 0.000 0.518 177 A N 1.339 124.022 122.820 -0.227 0.000 2.354 177 A HA 0.392 4.709 4.320 -0.005 0.000 0.269 177 A C -2.439 175.261 177.584 0.193 0.000 1.109 177 A CA -1.488 50.609 52.037 0.101 0.000 0.800 177 A CB -0.408 18.755 19.000 0.271 0.000 1.045 177 A HN 0.177 nan 8.150 nan 0.000 0.489 178 P HA 0.278 nan 4.420 nan 0.000 0.270 178 P C -0.799 176.780 177.300 0.466 0.000 1.223 178 P CA -0.089 63.162 63.100 0.253 0.000 0.785 178 P CB 0.580 32.373 31.700 0.154 0.000 0.923 179 V N 1.607 121.778 119.914 0.428 0.000 2.555 179 V HA 0.215 4.332 4.120 -0.005 0.000 0.302 179 V C 0.038 176.173 176.094 0.069 0.000 1.038 179 V CA -0.530 61.962 62.300 0.320 0.000 0.887 179 V CB 1.219 33.173 31.823 0.217 0.000 0.991 179 V HN 0.567 nan 8.190 nan 0.000 0.434 180 H N 3.366 122.149 119.070 -0.479 0.000 2.969 180 H HA 0.259 4.813 4.556 -0.005 0.000 0.269 180 H C 0.671 175.710 175.328 -0.482 0.000 1.223 180 H CA -0.448 54.935 56.048 -1.109 0.000 1.400 180 H CB 0.933 29.905 29.762 -1.316 0.000 1.500 180 H HN 0.654 nan 8.280 nan 0.000 0.486 181 I N 6.062 126.507 120.570 -0.209 0.000 2.852 181 I HA 0.025 4.192 4.170 -0.005 0.000 0.264 181 I C -0.077 176.127 176.117 0.146 0.000 1.179 181 I CA 0.303 61.617 61.300 0.023 0.000 1.480 181 I CB 0.178 38.220 38.000 0.071 0.000 1.111 181 I HN 0.543 nan 8.210 nan 0.000 0.441 182 W N -0.245 121.013 121.300 -0.070 0.000 3.062 182 W HA 0.673 5.331 4.660 -0.004 0.000 0.336 182 W C -1.076 175.278 176.519 -0.276 0.000 1.224 182 W CA -0.721 56.563 57.345 -0.101 0.000 1.159 182 W CB 0.946 30.418 29.460 0.019 0.000 1.454 182 W HN -0.263 nan 8.180 nan 0.000 0.569 183 E N 0.593 120.919 120.200 0.209 0.000 2.347 183 E HA 0.204 4.550 4.350 -0.005 0.000 0.285 183 E C -0.161 176.594 176.600 0.259 0.000 0.925 183 E CA -0.310 56.117 56.400 0.044 0.000 0.779 183 E CB 2.723 32.191 29.700 -0.386 0.000 1.233 183 E HN 0.442 nan 8.360 nan 0.000 0.414 184 S N 1.327 117.233 115.700 0.343 0.000 2.419 184 S HA -0.119 4.347 4.470 -0.005 0.000 0.233 184 S C 1.557 176.224 174.600 0.111 0.000 1.016 184 S CA 1.315 59.650 58.200 0.224 0.000 0.974 184 S CB 0.085 63.416 63.200 0.219 0.000 0.786 184 S HN 0.478 nan 8.310 nan 0.000 0.492 185 S N 0.757 116.512 115.700 0.092 0.000 2.447 185 S HA 0.253 4.720 4.470 -0.005 0.000 0.233 185 S C 0.759 175.377 174.600 0.028 0.000 1.006 185 S CA 0.374 58.605 58.200 0.052 0.000 0.957 185 S CB -0.217 63.012 63.200 0.048 0.000 0.773 185 S HN 0.551 nan 8.310 nan 0.000 0.507 186 A N 0.390 123.227 122.820 0.027 0.000 2.354 186 A HA 0.497 4.813 4.320 -0.005 0.000 0.269 186 A C 1.213 178.800 177.584 0.005 0.000 1.109 186 A CA -0.409 51.631 52.037 0.006 0.000 0.800 186 A CB 0.746 19.744 19.000 -0.005 0.000 1.045 186 A HN 0.195 nan 8.150 nan 0.000 0.489 187 V N 1.959 121.866 119.914 -0.012 0.000 2.535 187 V HA -0.013 4.104 4.120 -0.005 0.000 0.246 187 V C 0.459 176.538 176.094 -0.026 0.000 1.045 187 V CA 1.259 63.546 62.300 -0.022 0.000 1.058 187 V CB -0.218 31.584 31.823 -0.035 0.000 0.689 187 V HN 0.574 nan 8.190 nan 0.000 0.461 188 V N -0.108 119.791 119.914 -0.025 0.000 2.638 188 V HA 0.840 4.957 4.120 -0.005 0.000 0.306 188 V C -0.434 175.660 176.094 -0.001 0.000 1.052 188 V CA -0.521 61.762 62.300 -0.029 0.000 0.885 188 V CB 1.465 33.257 31.823 -0.051 0.000 0.999 188 V HN 0.228 nan 8.190 nan 0.000 0.424 189 A N 3.408 126.247 122.820 0.032 0.000 2.330 189 A HA 0.933 5.250 4.320 -0.005 0.000 0.313 189 A C -0.155 177.491 177.584 0.104 0.000 1.124 189 A CA -0.346 51.750 52.037 0.097 0.000 0.774 189 A CB 1.527 20.637 19.000 0.185 0.000 1.198 189 A HN 1.175 nan 8.150 nan 0.000 0.465 190 S N 1.115 116.871 115.700 0.094 0.000 2.569 190 S HA 0.928 5.394 4.470 -0.005 0.000 0.280 190 S C -0.678 174.000 174.600 0.130 0.000 1.111 190 S CA -0.669 57.536 58.200 0.008 0.000 0.887 190 S CB 1.366 64.512 63.200 -0.090 0.000 1.095 190 S HN 1.578 nan 8.310 nan 0.000 0.476 191 F N -0.745 119.259 119.950 0.091 0.000 2.626 191 F HA 0.917 5.441 4.527 -0.005 0.000 0.311 191 F C -1.498 174.253 175.800 -0.081 0.000 1.088 191 F CA -1.046 56.914 58.000 -0.067 0.000 0.949 191 F CB 1.021 40.063 39.000 0.071 0.000 1.322 191 F HN 0.735 nan 8.300 nan 0.000 0.461 192 D N 0.509 120.882 120.400 -0.046 0.000 2.661 192 D HA 0.764 5.401 4.640 -0.005 0.000 0.228 192 D C -1.583 174.650 176.300 -0.112 0.000 1.183 192 D CA -0.859 53.115 54.000 -0.044 0.000 0.844 192 D CB 2.076 42.817 40.800 -0.099 0.000 1.555 192 D HN 0.989 nan 8.370 nan 0.000 0.453 193 A N 0.670 123.464 122.820 -0.043 0.000 2.520 193 A HA 0.783 5.099 4.320 -0.005 0.000 0.298 193 A C -1.036 176.560 177.584 0.020 0.000 1.051 193 A CA -0.693 51.307 52.037 -0.063 0.000 0.690 193 A CB 2.066 20.787 19.000 -0.465 0.000 1.281 193 A HN 0.488 nan 8.150 nan 0.000 0.402 194 T N 1.819 116.459 114.554 0.143 0.000 2.916 194 T HA 0.743 5.089 4.350 -0.005 0.000 0.298 194 T C -1.079 173.838 174.700 0.362 0.000 1.031 194 T CA -0.168 61.973 62.100 0.067 0.000 0.993 194 T CB 0.838 69.727 68.868 0.036 0.000 1.045 194 T HN 1.136 nan 8.240 nan 0.000 0.454 195 F N -0.334 119.688 119.950 0.120 0.000 2.631 195 F HA 0.825 5.349 4.527 -0.005 0.000 0.308 195 F C -0.288 175.618 175.800 0.177 0.000 1.097 195 F CA -1.116 57.031 58.000 0.245 0.000 0.952 195 F CB 1.121 40.271 39.000 0.251 0.000 1.307 195 F HN 0.538 nan 8.300 nan 0.000 0.450 196 T N 0.534 115.315 114.554 0.377 0.000 2.888 196 T HA 0.850 5.196 4.350 -0.005 0.000 0.284 196 T C -1.049 173.882 174.700 0.386 0.000 1.017 196 T CA -0.583 61.616 62.100 0.165 0.000 1.022 196 T CB 1.731 70.620 68.868 0.035 0.000 1.013 196 T HN 1.091 nan 8.240 nan 0.000 0.465 197 F N 1.027 121.096 119.950 0.199 0.000 2.645 197 F HA 0.822 5.345 4.527 -0.006 0.000 0.310 197 F C -2.103 173.818 175.800 0.202 0.000 1.102 197 F CA -1.789 56.356 58.000 0.242 0.000 0.952 197 F CB 1.584 40.787 39.000 0.338 0.000 1.326 197 F HN 0.622 nan 8.300 nan 0.000 0.456 198 L N 4.107 125.555 121.223 0.375 0.000 2.457 198 L HA 0.581 4.918 4.340 -0.005 0.000 0.266 198 L C -1.646 175.432 176.870 0.346 0.000 0.979 198 L CA -1.230 53.778 54.840 0.281 0.000 0.857 198 L CB 1.123 43.283 42.059 0.169 0.000 1.213 198 L HN 0.762 nan 8.230 nan 0.000 0.418 199 I N 4.849 125.678 120.570 0.432 0.000 2.307 199 I HA 0.371 4.538 4.170 -0.005 0.000 0.289 199 I C 0.021 176.261 176.117 0.205 0.000 1.021 199 I CA -0.334 61.163 61.300 0.327 0.000 1.224 199 I CB 1.144 39.387 38.000 0.404 0.000 1.376 199 I HN 0.536 nan 8.210 nan 0.000 0.470 200 K N 4.373 124.856 120.400 0.139 0.000 2.270 200 K HA 0.654 4.971 4.320 -0.005 0.000 0.255 200 K C -1.054 175.584 176.600 0.064 0.000 0.936 200 K CA -0.431 55.906 56.287 0.083 0.000 0.809 200 K CB 2.008 34.551 32.500 0.071 0.000 1.131 200 K HN 0.517 nan 8.250 nan 0.000 0.427 201 S N 0.658 116.378 115.700 0.034 0.000 2.546 201 S HA 0.266 4.732 4.470 -0.005 0.000 0.274 201 S C -0.353 174.250 174.600 0.005 0.000 1.121 201 S CA -0.615 57.601 58.200 0.026 0.000 0.887 201 S CB 1.399 64.613 63.200 0.023 0.000 1.094 201 S HN 0.638 nan 8.310 nan 0.000 0.474 202 S N 1.864 117.573 115.700 0.014 0.000 2.593 202 S HA 0.337 4.803 4.470 -0.005 0.000 0.236 202 S C -0.202 174.405 174.600 0.011 0.000 0.991 202 S CA -0.434 57.769 58.200 0.005 0.000 0.963 202 S CB -0.216 62.991 63.200 0.011 0.000 0.865 202 S HN 0.622 nan 8.310 nan 0.000 0.488 203 D N 2.334 122.746 120.400 0.021 0.000 2.361 203 D HA 0.321 4.958 4.640 -0.005 0.000 0.239 203 D C 1.114 177.399 176.300 -0.025 0.000 1.200 203 D CA -0.011 54.011 54.000 0.037 0.000 0.915 203 D CB 0.780 41.634 40.800 0.089 0.000 1.170 203 D HN 0.082 nan 8.370 nan 0.000 0.444 204 S N -0.273 115.419 115.700 -0.014 0.000 2.392 204 S HA -0.184 4.283 4.470 -0.005 0.000 0.232 204 S C 0.773 175.270 174.600 -0.173 0.000 1.041 204 S CA 1.337 59.498 58.200 -0.065 0.000 1.026 204 S CB -0.241 62.970 63.200 0.019 0.000 0.845 204 S HN 0.499 nan 8.310 nan 0.000 0.465 205 H N 0.059 118.831 119.070 -0.498 0.000 3.029 205 H HA 0.314 4.867 4.556 -0.006 0.000 0.358 205 H C -3.183 172.004 175.328 -0.234 0.000 1.129 205 H CA -1.915 53.895 56.048 -0.397 0.000 1.230 205 H CB 1.974 31.441 29.762 -0.492 0.000 1.827 205 H HN -0.051 nan 8.280 nan 0.000 0.530 206 P HA 0.419 nan 4.420 nan 0.000 0.272 206 P C -1.173 176.369 177.300 0.403 0.000 1.230 206 P CA -0.226 62.956 63.100 0.137 0.000 0.788 206 P CB 1.426 33.148 31.700 0.035 0.000 0.949 207 A N 1.099 124.092 122.820 0.288 0.000 2.597 207 A HA 0.383 4.700 4.320 -0.005 0.000 0.292 207 A C -0.095 177.587 177.584 0.163 0.000 1.057 207 A CA -0.458 51.744 52.037 0.275 0.000 0.674 207 A CB 0.599 19.707 19.000 0.179 0.000 1.278 207 A HN 0.467 nan 8.150 nan 0.000 0.416 208 D N -0.227 120.251 120.400 0.130 0.000 2.423 208 D HA 0.406 5.042 4.640 -0.005 0.000 0.212 208 D C 0.811 177.208 176.300 0.160 0.000 1.060 208 D CA 1.591 55.690 54.000 0.164 0.000 0.872 208 D CB 1.275 42.136 40.800 0.102 0.000 1.012 208 D HN 1.330 nan 8.370 nan 0.000 0.503 209 G N 0.577 109.449 108.800 0.121 0.000 2.359 209 G HA2 0.118 4.075 3.960 -0.005 0.000 0.303 209 G HA3 0.118 4.075 3.960 -0.005 0.000 0.303 209 G C -1.701 173.214 174.900 0.024 0.000 1.293 209 G CA -0.904 44.258 45.100 0.104 0.000 0.964 209 G HN 0.030 nan 8.290 nan 0.000 0.531 210 I N 0.453 121.006 120.570 -0.028 0.000 2.545 210 I HA 0.691 4.858 4.170 -0.005 0.000 0.292 210 I C 0.319 176.389 176.117 -0.078 0.000 1.040 210 I CA -0.993 60.248 61.300 -0.099 0.000 1.068 210 I CB 2.134 40.035 38.000 -0.164 0.000 1.251 210 I HN 1.024 nan 8.210 nan 0.000 0.424 211 A N 5.106 127.874 122.820 -0.087 0.000 2.355 211 A HA 0.687 5.004 4.320 -0.005 0.000 0.317 211 A C -1.195 176.378 177.584 -0.018 0.000 1.094 211 A CA -0.424 51.615 52.037 0.003 0.000 0.764 211 A CB 1.215 20.225 19.000 0.015 0.000 1.230 211 A HN 0.581 nan 8.150 nan 0.000 0.448 212 F N 3.501 123.434 119.950 -0.027 0.000 2.410 212 F HA 0.677 5.201 4.527 -0.006 0.000 0.348 212 F C -0.674 175.211 175.800 0.142 0.000 1.106 212 F CA -0.964 57.019 58.000 -0.028 0.000 1.163 212 F CB 0.463 39.571 39.000 0.180 0.000 1.129 212 F HN 0.564 nan 8.300 nan 0.000 0.516 213 F N 5.053 124.403 119.950 -1.000 0.000 2.643 213 F HA 0.813 5.336 4.527 -0.006 0.000 0.314 213 F C -1.964 173.309 175.800 -0.877 0.000 1.096 213 F CA -1.841 55.704 58.000 -0.758 0.000 0.953 213 F CB 1.086 39.836 39.000 -0.417 0.000 1.345 213 F HN 0.278 nan 8.300 nan 0.000 0.468 214 I N 2.237 122.534 120.570 -0.456 0.000 2.498 214 I HA 0.627 4.794 4.170 -0.005 0.000 0.290 214 I C -0.784 175.311 176.117 -0.036 0.000 1.032 214 I CA -0.669 60.407 61.300 -0.372 0.000 1.073 214 I CB 2.297 40.105 38.000 -0.320 0.000 1.251 214 I HN 0.889 nan 8.210 nan 0.000 0.426 215 S N 2.859 118.552 115.700 -0.012 0.000 2.627 215 S HA 0.485 4.951 4.470 -0.005 0.000 0.283 215 S C -0.751 173.875 174.600 0.044 0.000 1.127 215 S CA -1.120 57.129 58.200 0.082 0.000 0.863 215 S CB 1.451 64.777 63.200 0.210 0.000 1.121 215 S HN 0.765 nan 8.310 nan 0.000 0.479 216 N N 0.520 119.250 118.700 0.050 0.000 2.237 216 N HA -0.051 4.686 4.740 -0.005 0.000 0.245 216 N C 1.492 177.020 175.510 0.029 0.000 1.239 216 N CA 0.222 53.299 53.050 0.044 0.000 0.842 216 N CB -0.166 38.343 38.487 0.036 0.000 1.089 216 N HN 0.800 nan 8.380 nan 0.000 0.454 217 I N -2.333 118.252 120.570 0.025 0.000 2.335 217 I HA -0.222 3.944 4.170 -0.005 0.000 0.251 217 I C 0.709 176.805 176.117 -0.035 0.000 1.129 217 I CA 1.465 62.764 61.300 -0.002 0.000 1.402 217 I CB -0.537 37.453 38.000 -0.017 0.000 1.069 217 I HN 0.621 nan 8.210 nan 0.000 0.424 218 D N 1.302 121.682 120.400 -0.034 0.000 2.395 218 D HA 0.056 4.692 4.640 -0.005 0.000 0.226 218 D C 0.683 176.960 176.300 -0.039 0.000 1.146 218 D CA -0.194 53.777 54.000 -0.049 0.000 0.830 218 D CB -0.161 40.609 40.800 -0.051 0.000 0.958 218 D HN 0.262 nan 8.370 nan 0.000 0.501 219 S N 0.500 116.189 115.700 -0.019 0.000 2.552 219 S HA 0.265 4.732 4.470 -0.005 0.000 0.289 219 S C 0.253 174.826 174.600 -0.045 0.000 1.304 219 S CA -0.299 57.886 58.200 -0.025 0.000 1.063 219 S CB 0.223 63.434 63.200 0.019 0.000 0.848 219 S HN 0.437 nan 8.310 nan 0.000 0.499 220 S N 4.504 120.159 115.700 -0.075 0.000 2.671 220 S HA 0.604 5.070 4.470 -0.005 0.000 0.299 220 S C -0.316 174.207 174.600 -0.129 0.000 1.116 220 S CA -1.065 57.084 58.200 -0.086 0.000 0.912 220 S CB 0.637 63.794 63.200 -0.072 0.000 1.130 220 S HN 0.689 nan 8.310 nan 0.000 0.501 221 I N 2.403 122.895 120.570 -0.130 0.000 2.587 221 I HA 0.185 4.352 4.170 -0.005 0.000 0.284 221 I C -2.182 173.857 176.117 -0.130 0.000 1.134 221 I CA -1.527 59.676 61.300 -0.161 0.000 1.410 221 I CB 0.001 37.920 38.000 -0.136 0.000 1.392 221 I HN 0.439 nan 8.210 nan 0.000 0.545 222 P HA 0.006 nan 4.420 nan 0.000 0.268 222 P C -0.324 176.933 177.300 -0.072 0.000 1.204 222 P CA -0.327 62.718 63.100 -0.092 0.000 0.768 222 P CB 0.461 32.110 31.700 -0.085 0.000 0.842 223 S N 2.321 117.989 115.700 -0.053 0.000 2.558 223 S HA 0.237 4.703 4.470 -0.005 0.000 0.293 223 S C 1.244 175.821 174.600 -0.039 0.000 1.292 223 S CA 0.277 58.450 58.200 -0.044 0.000 1.063 223 S CB -0.915 62.265 63.200 -0.035 0.000 0.831 223 S HN 1.030 nan 8.310 nan 0.000 0.499 224 G N 2.404 111.180 108.800 -0.040 0.000 2.198 224 G HA2 -0.272 3.684 3.960 -0.005 0.000 0.260 224 G HA3 -0.272 3.684 3.960 -0.005 0.000 0.260 224 G C 0.393 175.273 174.900 -0.033 0.000 1.025 224 G CA 0.394 45.474 45.100 -0.035 0.000 0.769 224 G HN 2.007 nan 8.290 nan 0.000 0.507 225 S N -0.386 115.287 115.700 -0.045 0.000 2.582 225 S HA 0.480 4.947 4.470 -0.005 0.000 0.249 225 S C 1.036 175.606 174.600 -0.049 0.000 1.072 225 S CA 0.635 58.809 58.200 -0.044 0.000 1.115 225 S CB 0.138 63.293 63.200 -0.075 0.000 0.790 225 S HN 1.312 nan 8.310 nan 0.000 0.459 226 T N -1.807 112.721 114.554 -0.043 0.000 2.771 226 T HA 0.675 5.022 4.350 -0.005 0.000 0.290 226 T C 1.296 175.978 174.700 -0.030 0.000 1.005 226 T CA 0.060 62.135 62.100 -0.042 0.000 0.944 226 T CB 0.033 68.874 68.868 -0.045 0.000 1.147 226 T HN 1.226 nan 8.240 nan 0.000 0.534 227 G N 1.589 110.371 108.800 -0.031 0.000 2.596 227 G HA2 -0.388 3.569 3.960 -0.005 0.000 0.295 227 G HA3 -0.388 3.569 3.960 -0.005 0.000 0.295 227 G C 0.848 175.756 174.900 0.014 0.000 1.240 227 G CA 0.910 45.994 45.100 -0.026 0.000 0.985 227 G HN 1.239 nan 8.290 nan 0.000 0.555 228 R N 0.789 121.307 120.500 0.029 0.000 2.328 228 R HA 0.173 4.510 4.340 -0.005 0.000 0.207 228 R C 2.183 178.532 176.300 0.083 0.000 1.056 228 R CA 1.695 57.843 56.100 0.080 0.000 1.016 228 R CB -0.348 30.007 30.300 0.092 0.000 0.872 228 R HN 0.517 nan 8.270 nan 0.000 0.471 229 L N 0.868 122.129 121.223 0.063 0.000 2.558 229 L HA 0.187 4.523 4.340 -0.005 0.000 0.225 229 L C 0.754 177.666 176.870 0.071 0.000 1.128 229 L CA 0.016 54.915 54.840 0.100 0.000 0.868 229 L CB -0.170 41.935 42.059 0.077 0.000 1.006 229 L HN 0.168 nan 8.230 nan 0.000 0.454 230 L N 0.189 121.422 121.223 0.018 0.000 4.429 230 L HA -0.293 4.044 4.340 -0.005 0.000 0.422 230 L C 1.203 177.993 176.870 -0.133 0.000 1.149 230 L CA 0.328 55.150 54.840 -0.031 0.000 0.972 230 L CB -2.378 39.685 42.059 0.008 0.000 2.059 230 L HN 0.530 nan 8.230 nan 0.000 0.870 231 G N -0.873 107.840 108.800 -0.144 0.000 2.166 231 G HA2 -0.339 3.617 3.960 -0.005 0.000 0.260 231 G HA3 -0.339 3.617 3.960 -0.005 0.000 0.260 231 G C 0.646 175.310 174.900 -0.394 0.000 0.986 231 G CA 0.646 45.610 45.100 -0.226 0.000 0.683 231 G HN 0.434 nan 8.290 nan 0.000 0.527 232 L N -2.209 118.743 121.223 -0.451 0.000 2.425 232 L HA 0.485 4.822 4.340 -0.005 0.000 0.215 232 L C 0.602 176.865 176.870 -1.011 0.000 1.065 232 L CA 0.287 54.610 54.840 -0.862 0.000 0.842 232 L CB 0.192 41.641 42.059 -1.016 0.000 1.033 232 L HN 0.140 nan 8.230 nan 0.000 0.474 233 F N -0.674 119.191 119.950 -0.141 0.000 2.576 233 F HA 0.391 4.916 4.527 -0.005 0.000 0.313 233 F C -1.733 174.021 175.800 -0.076 0.000 1.078 233 F CA -2.085 55.859 58.000 -0.094 0.000 0.921 233 F CB 0.922 39.882 39.000 -0.068 0.000 1.232 233 F HN -0.319 nan 8.300 nan 0.000 0.459 234 P HA 0.021 nan 4.420 nan 0.000 0.231 234 P C -0.788 176.544 177.300 0.053 0.000 1.168 234 P CA 1.068 64.200 63.100 0.054 0.000 0.779 234 P CB 0.262 31.983 31.700 0.034 0.000 0.844 235 D N -2.436 118.010 120.400 0.077 0.000 2.692 235 D HA 0.442 5.079 4.640 -0.005 0.000 0.303 235 D C -0.487 175.816 176.300 0.005 0.000 1.278 235 D CA -0.943 53.074 54.000 0.029 0.000 0.852 235 D CB -0.015 40.790 40.800 0.008 0.000 1.375 235 D HN -0.179 nan 8.370 nan 0.000 0.453 236 A N -0.181 122.623 122.820 -0.026 0.000 2.462 236 A HA 0.241 4.558 4.320 -0.005 0.000 0.261 236 A C 0.123 177.650 177.584 -0.096 0.000 1.323 236 A CA -0.437 51.563 52.037 -0.062 0.000 0.913 236 A CB -1.366 17.615 19.000 -0.032 0.000 1.028 236 A HN 0.463 nan 8.150 nan 0.000 0.511 237 N N 0.000 118.641 118.700 -0.098 0.000 1.763 237 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 237 N CA 0.000 52.993 53.050 -0.095 0.000 0.885 237 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667