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 3l89_1_S DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN GTYEFGYQMH FIcNEGYYLI DATA SEQUENCE GEEILYcELK GSVAIWSGKP PIcEKV 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.032 174.090 -0.097 0.000 1.270 1 c CA 0.000 56.113 56.329 -0.360 0.000 1.963 1 c CB 0.000 41.958 42.510 -0.919 0.000 2.134 2 E N 0.133 120.320 120.200 -0.021 0.000 4.126 2 E HA 0.540 4.890 4.350 0.000 0.000 0.314 2 E C -0.188 176.596 176.600 0.307 0.000 1.438 2 E CA -0.037 56.436 56.400 0.122 0.000 1.682 2 E CB -0.115 29.649 29.700 0.106 0.000 1.454 2 E HN 0.733 nan 8.360 nan 0.000 0.810 3 E N 1.178 121.533 120.200 0.259 0.000 2.384 3 E HA 0.285 4.635 4.350 0.000 0.000 0.266 3 E C -2.180 174.636 176.600 0.359 0.000 1.012 3 E CA -1.471 55.083 56.400 0.256 0.000 0.901 3 E CB 0.546 30.327 29.700 0.135 0.000 0.967 3 E HN 0.264 nan 8.360 nan 0.000 0.435 4 P HA 0.083 nan 4.420 nan 0.000 0.268 4 P C -2.394 174.893 177.300 -0.022 0.000 1.205 4 P CA -0.948 61.953 63.100 -0.333 0.000 0.771 4 P CB -0.085 31.295 31.700 -0.533 0.000 0.858 5 P HA 0.005 nan 4.420 nan 0.000 0.266 5 P C -0.097 177.220 177.300 0.028 0.000 1.193 5 P CA 0.274 63.376 63.100 0.005 0.000 0.770 5 P CB 0.033 31.715 31.700 -0.030 0.000 0.836 6 T N -0.515 113.946 114.554 -0.154 0.000 2.928 6 T HA 0.714 5.064 4.350 0.000 0.000 0.284 6 T C -0.471 173.993 174.700 -0.393 0.000 1.008 6 T CA -0.421 61.627 62.100 -0.087 0.000 1.057 6 T CB 0.484 69.318 68.868 -0.056 0.000 1.018 6 T HN 0.132 nan 8.240 nan 0.000 0.493 7 F N -1.239 118.627 119.950 -0.140 0.000 2.675 7 F HA 0.640 5.167 4.527 0.000 0.000 0.324 7 F C 1.592 177.295 175.800 -0.162 0.000 1.106 7 F CA -0.780 57.107 58.000 -0.188 0.000 0.970 7 F CB 1.044 39.858 39.000 -0.309 0.000 1.385 7 F HN 0.720 nan 8.300 nan 0.000 0.489 8 E N -0.054 120.164 120.200 0.030 0.000 2.276 8 E HA 0.362 4.712 4.350 0.000 0.000 0.193 8 E C 1.193 177.650 176.600 -0.237 0.000 0.983 8 E CA 1.023 57.387 56.400 -0.061 0.000 0.861 8 E CB 0.002 29.682 29.700 -0.033 0.000 0.817 8 E HN 0.625 nan 8.360 nan 0.000 0.485 9 A N -0.260 122.349 122.820 -0.352 0.000 2.259 9 A HA 0.548 4.868 4.320 0.000 0.000 0.213 9 A C 1.154 178.437 177.584 -0.503 0.000 1.209 9 A CA 0.752 52.303 52.037 -0.810 0.000 0.910 9 A CB -0.019 18.536 19.000 -0.742 0.000 0.946 9 A HN 0.586 nan 8.150 nan 0.000 0.497 10 M N -0.243 119.184 119.600 -0.287 0.000 2.518 10 M HA 0.710 5.190 4.480 0.000 0.000 0.300 10 M C -1.016 175.253 176.300 -0.050 0.000 1.175 10 M CA -0.717 54.467 55.300 -0.193 0.000 0.890 10 M CB 1.839 34.249 32.600 -0.317 0.000 1.710 10 M HN 0.231 nan 8.290 nan 0.000 0.453 11 E N 1.762 122.001 120.200 0.065 0.000 2.447 11 E HA 0.728 5.078 4.350 0.000 0.000 0.251 11 E C -1.606 175.156 176.600 0.269 0.000 0.910 11 E CA -1.120 55.376 56.400 0.159 0.000 0.841 11 E CB 1.806 31.551 29.700 0.076 0.000 1.403 11 E HN 0.636 nan 8.360 nan 0.000 0.400 12 L N 1.341 122.642 121.223 0.130 0.000 2.289 12 L HA 0.407 4.747 4.340 0.000 0.000 0.285 12 L C -0.765 176.058 176.870 -0.078 0.000 1.049 12 L CA -0.456 54.352 54.840 -0.053 0.000 0.804 12 L CB 0.997 42.994 42.059 -0.104 0.000 1.195 12 L HN 0.488 nan 8.230 nan 0.000 0.428 13 I N 5.797 126.285 120.570 -0.137 0.000 2.416 13 I HA 0.512 4.682 4.170 0.000 0.000 0.288 13 I C 1.069 177.127 176.117 -0.098 0.000 1.051 13 I CA 0.279 61.521 61.300 -0.096 0.000 1.375 13 I CB 0.113 38.054 38.000 -0.098 0.000 1.407 13 I HN 0.858 nan 8.210 nan 0.000 0.516 14 G N 3.501 112.263 108.800 -0.062 0.000 2.760 14 G HA2 -0.093 3.867 3.960 0.000 0.000 0.246 14 G HA3 -0.093 3.867 3.960 0.000 0.000 0.246 14 G C -0.253 174.619 174.900 -0.046 0.000 1.359 14 G CA -0.292 44.777 45.100 -0.051 0.000 0.861 14 G HN 0.877 nan 8.290 nan 0.000 0.541 15 K N 0.512 120.892 120.400 -0.034 0.000 2.350 15 K HA 0.668 4.988 4.320 0.000 0.000 0.279 15 K C -1.480 175.104 176.600 -0.026 0.000 1.027 15 K CA -0.212 56.061 56.287 -0.023 0.000 0.969 15 K CB -0.324 32.169 32.500 -0.013 0.000 0.954 15 K HN 0.807 nan 8.250 nan 0.000 0.474 16 P HA 0.372 nan 4.420 nan 0.000 0.282 16 P C -0.452 176.857 177.300 0.014 0.000 1.262 16 P CA -0.359 62.736 63.100 -0.007 0.000 0.773 16 P CB 0.927 32.630 31.700 0.004 0.000 0.879 17 K N 3.788 124.207 120.400 0.031 0.000 2.156 17 K HA 0.429 4.749 4.320 0.000 0.000 0.271 17 K C -2.071 174.571 176.600 0.070 0.000 0.995 17 K CA -1.354 54.962 56.287 0.047 0.000 0.890 17 K CB -0.427 32.104 32.500 0.053 0.000 1.073 17 K HN 0.283 nan 8.250 nan 0.000 0.454 18 P HA 0.023 nan 4.420 nan 0.000 0.217 18 P C 0.005 177.344 177.300 0.065 0.000 1.151 18 P CA 1.796 64.930 63.100 0.057 0.000 0.828 18 P CB 0.022 31.745 31.700 0.039 0.000 0.788 19 Y N -3.246 117.088 120.300 0.056 0.000 2.386 19 Y HA 0.627 5.177 4.550 0.000 0.000 0.334 19 Y C -0.703 175.217 175.900 0.033 0.000 1.002 19 Y CA -1.930 56.195 58.100 0.041 0.000 1.068 19 Y CB 0.026 38.505 38.460 0.032 0.000 1.203 19 Y HN 0.067 nan 8.280 nan 0.000 0.443 20 Y N 1.105 121.410 120.300 0.008 0.000 2.457 20 Y HA 0.766 5.316 4.550 0.000 0.000 0.333 20 Y C 0.100 175.922 175.900 -0.132 0.000 1.119 20 Y CA -1.334 56.767 58.100 0.001 0.000 1.143 20 Y CB 0.870 39.420 38.460 0.151 0.000 1.230 20 Y HN 0.854 nan 8.280 nan 0.000 0.469 21 E N 0.626 120.771 120.200 -0.091 0.000 3.570 21 E HA 0.322 4.672 4.350 0.000 0.000 0.298 21 E C -1.085 175.382 176.600 -0.223 0.000 1.489 21 E CA -0.187 56.136 56.400 -0.129 0.000 1.457 21 E CB 0.678 30.346 29.700 -0.053 0.000 1.247 21 E HN 0.612 nan 8.360 nan 0.000 0.778 22 I N 0.048 120.523 120.570 -0.159 0.000 2.412 22 I HA 0.328 4.498 4.170 0.000 0.000 0.279 22 I C 0.748 176.820 176.117 -0.075 0.000 1.063 22 I CA 0.367 61.571 61.300 -0.160 0.000 1.193 22 I CB 1.011 38.949 38.000 -0.104 0.000 1.370 22 I HN 0.634 nan 8.210 nan 0.000 0.479 23 G N 3.403 112.170 108.800 -0.055 0.000 2.370 23 G HA2 -0.138 3.822 3.960 0.000 0.000 0.174 23 G HA3 -0.138 3.822 3.960 0.000 0.000 0.174 23 G C 0.090 174.996 174.900 0.010 0.000 1.002 23 G CA -0.725 44.366 45.100 -0.014 0.000 0.730 23 G HN 0.453 nan 8.290 nan 0.000 0.497 24 E N 0.862 121.081 120.200 0.031 0.000 2.360 24 E HA 0.528 4.878 4.350 0.000 0.000 0.269 24 E C 0.674 177.340 176.600 0.110 0.000 1.022 24 E CA 0.245 56.681 56.400 0.061 0.000 0.887 24 E CB 0.512 30.262 29.700 0.085 0.000 0.990 24 E HN 0.510 nan 8.360 nan 0.000 0.426 25 R N 2.800 123.312 120.500 0.020 0.000 2.346 25 R HA 0.251 4.591 4.340 0.000 0.000 0.309 25 R C -0.489 175.770 176.300 -0.068 0.000 1.119 25 R CA -0.495 55.586 56.100 -0.031 0.000 1.112 25 R CB 0.444 30.640 30.300 -0.173 0.000 1.132 25 R HN 0.381 nan 8.270 nan 0.000 0.538 26 V N 2.935 122.786 119.914 -0.105 0.000 2.637 26 V HA 0.233 4.353 4.120 0.000 0.000 0.296 26 V C -0.547 175.368 176.094 -0.298 0.000 1.046 26 V CA -0.252 61.905 62.300 -0.238 0.000 1.066 26 V CB 1.318 32.907 31.823 -0.389 0.000 0.968 26 V HN 0.874 nan 8.190 nan 0.000 0.483 27 D N 4.645 124.872 120.400 -0.289 0.000 2.217 27 D HA 0.407 5.047 4.640 0.000 0.000 0.248 27 D C -1.095 174.967 176.300 -0.396 0.000 1.008 27 D CA 0.174 54.041 54.000 -0.222 0.000 0.914 27 D CB 1.727 42.469 40.800 -0.097 0.000 1.182 27 D HN 0.549 nan 8.370 nan 0.000 0.451 28 Y N 0.037 120.262 120.300 -0.125 0.000 2.549 28 Y HA 0.320 4.870 4.550 0.000 0.000 0.339 28 Y C 0.616 176.433 175.900 -0.139 0.000 1.053 28 Y CA -0.900 57.113 58.100 -0.145 0.000 1.105 28 Y CB 2.019 40.352 38.460 -0.211 0.000 1.258 28 Y HN 0.177 nan 8.280 nan 0.000 0.478 29 K N 0.064 120.505 120.400 0.068 0.000 2.395 29 K HA 0.740 5.060 4.320 0.000 0.000 0.247 29 K C -1.517 175.092 176.600 0.016 0.000 0.973 29 K CA -0.723 55.569 56.287 0.008 0.000 0.828 29 K CB 1.442 33.940 32.500 -0.003 0.000 1.272 29 K HN 0.613 nan 8.250 nan 0.000 0.439 30 c N 2.259 120.874 118.600 0.024 0.000 2.644 30 c HA 0.197 4.767 4.570 0.000 0.000 0.417 30 c C 0.291 174.418 174.090 0.062 0.000 1.304 30 c CA -0.451 55.900 56.329 0.037 0.000 2.035 30 c CB -0.436 42.152 42.510 0.130 0.000 2.673 30 c HN 0.750 nan 8.230 nan 0.000 0.602 31 K N 1.716 122.133 120.400 0.028 0.000 2.276 31 K HA 0.102 4.422 4.320 0.000 0.000 0.259 31 K C 0.379 177.091 176.600 0.187 0.000 1.001 31 K CA -0.211 56.124 56.287 0.080 0.000 0.927 31 K CB 0.431 32.951 32.500 0.033 0.000 0.969 31 K HN 0.600 nan 8.250 nan 0.000 0.490 32 K N 0.838 121.316 120.400 0.130 0.000 2.504 32 K HA -0.166 4.154 4.320 0.000 0.000 0.278 32 K C 0.588 177.265 176.600 0.128 0.000 1.025 32 K CA 1.330 57.674 56.287 0.095 0.000 1.093 32 K CB -0.214 32.307 32.500 0.035 0.000 0.873 32 K HN 0.841 nan 8.250 nan 0.000 0.483 33 G N 2.883 111.702 108.800 0.031 0.000 2.195 33 G HA2 -0.247 3.713 3.960 0.000 0.000 0.224 33 G HA3 -0.247 3.713 3.960 0.000 0.000 0.224 33 G C -0.759 174.074 174.900 -0.112 0.000 0.990 33 G CA 0.085 45.074 45.100 -0.186 0.000 0.639 33 G HN 0.591 nan 8.290 nan 0.000 0.514 34 Y N -0.057 120.332 120.300 0.149 0.000 2.562 34 Y HA 0.733 5.283 4.550 0.000 0.000 0.343 34 Y C 0.210 176.311 175.900 0.334 0.000 1.025 34 Y CA -1.280 56.971 58.100 0.253 0.000 1.082 34 Y CB 1.575 40.123 38.460 0.147 0.000 1.264 34 Y HN 0.396 nan 8.280 nan 0.000 0.478 35 F N -0.039 120.086 119.950 0.292 0.000 2.588 35 F HA 0.621 5.148 4.527 -0.000 0.000 0.310 35 F C -1.622 174.356 175.800 0.298 0.000 1.082 35 F CA -1.688 56.456 58.000 0.240 0.000 0.929 35 F CB 1.136 40.233 39.000 0.162 0.000 1.254 35 F HN 0.465 nan 8.300 nan 0.000 0.455 36 Y N 4.074 124.436 120.300 0.103 0.000 2.299 36 Y HA 0.729 5.279 4.550 0.000 0.000 0.326 36 Y C -1.033 174.882 175.900 0.025 0.000 1.164 36 Y CA -0.902 57.203 58.100 0.008 0.000 1.234 36 Y CB 0.955 39.432 38.460 0.028 0.000 1.219 36 Y HN 0.626 nan 8.280 nan 0.000 0.497 37 I N 7.742 127.864 120.570 -0.746 0.000 2.499 37 I HA 0.345 4.515 4.170 0.000 0.000 0.288 37 I C -2.427 173.150 176.117 -0.900 0.000 1.048 37 I CA -2.364 58.574 61.300 -0.603 0.000 1.062 37 I CB 2.024 39.861 38.000 -0.272 0.000 1.238 37 I HN 0.523 nan 8.210 nan 0.000 0.426 38 P HA 0.120 nan 4.420 nan 0.000 0.270 38 P C -2.144 175.057 177.300 -0.164 0.000 1.227 38 P CA -0.543 62.397 63.100 -0.266 0.000 0.788 38 P CB 0.051 31.733 31.700 -0.030 0.000 0.926 39 P HA 0.176 nan 4.420 nan 0.000 0.282 39 P C 0.122 177.431 177.300 0.015 0.000 1.327 39 P CA 0.001 63.102 63.100 0.001 0.000 0.949 39 P CB -0.095 31.614 31.700 0.016 0.000 1.445 40 L N 0.517 121.717 121.223 -0.039 0.000 2.640 40 L HA 0.444 4.784 4.340 0.000 0.000 0.280 40 L C 1.072 177.948 176.870 0.010 0.000 1.229 40 L CA -0.177 54.641 54.840 -0.037 0.000 0.919 40 L CB -1.554 40.458 42.059 -0.078 0.000 1.168 40 L HN 0.293 nan 8.230 nan 0.000 0.496 41 A N 2.761 125.543 122.820 -0.063 0.000 2.280 41 A HA 0.637 4.957 4.320 0.000 0.000 0.268 41 A C 1.282 178.750 177.584 -0.193 0.000 1.111 41 A CA 0.500 52.426 52.037 -0.185 0.000 0.814 41 A CB 0.248 18.977 19.000 -0.451 0.000 1.093 41 A HN 2.145 nan 8.150 nan 0.000 0.498 42 T N -2.499 111.870 114.554 -0.307 0.000 3.209 42 T HA 0.272 4.622 4.350 0.000 0.000 0.295 42 T C 0.235 174.921 174.700 -0.024 0.000 0.977 42 T CA 0.353 62.351 62.100 -0.170 0.000 0.922 42 T CB -0.799 67.981 68.868 -0.147 0.000 1.152 42 T HN 0.918 nan 8.240 nan 0.000 0.527 43 H N -1.125 117.967 119.070 0.036 0.000 2.771 43 H HA 0.814 5.370 4.556 0.000 0.000 0.344 43 H C -1.390 173.965 175.328 0.045 0.000 1.260 43 H CA -0.939 55.123 56.048 0.023 0.000 1.276 43 H CB 2.049 31.794 29.762 -0.027 0.000 1.881 43 H HN 0.082 nan 8.280 nan 0.000 0.615 44 T N 0.822 115.527 114.554 0.251 0.000 3.159 44 T HA 0.373 4.723 4.350 0.000 0.000 0.343 44 T C -0.529 174.283 174.700 0.187 0.000 1.364 44 T CA -0.601 61.625 62.100 0.209 0.000 1.102 44 T CB 1.244 70.209 68.868 0.162 0.000 1.263 44 T HN 0.535 nan 8.240 nan 0.000 0.477 45 I N 1.164 121.889 120.570 0.258 0.000 3.210 45 I HA 0.561 4.731 4.170 0.000 0.000 0.316 45 I C 0.303 176.673 176.117 0.421 0.000 1.067 45 I CA -0.941 60.516 61.300 0.262 0.000 1.047 45 I CB 1.157 39.225 38.000 0.114 0.000 1.352 45 I HN 0.526 nan 8.210 nan 0.000 0.565 46 c N 3.172 121.879 118.600 0.179 0.000 2.258 46 c HA 0.321 4.891 4.570 0.000 0.000 0.321 46 c C -0.005 174.032 174.090 -0.089 0.000 1.168 46 c CA -0.866 55.396 56.329 -0.111 0.000 1.531 46 c CB -1.452 40.840 42.510 -0.363 0.000 2.095 46 c HN 0.814 nan 8.230 nan 0.000 0.449 47 D N 4.158 124.526 120.400 -0.053 0.000 2.312 47 D HA 0.038 4.678 4.640 0.000 0.000 0.244 47 D C 1.232 177.510 176.300 -0.036 0.000 1.328 47 D CA -0.349 53.639 54.000 -0.020 0.000 0.965 47 D CB 0.600 41.406 40.800 0.010 0.000 1.140 47 D HN 0.367 nan 8.370 nan 0.000 0.523 48 R N -0.176 120.320 120.500 -0.007 0.000 2.154 48 R HA -0.088 4.252 4.340 0.000 0.000 0.248 48 R C 0.760 177.075 176.300 0.026 0.000 1.155 48 R CA 0.834 56.937 56.100 0.005 0.000 0.979 48 R CB -1.028 29.278 30.300 0.009 0.000 0.869 48 R HN 0.583 nan 8.270 nan 0.000 0.452 49 N N -0.029 118.683 118.700 0.020 0.000 2.379 49 N HA -0.006 4.734 4.740 0.000 0.000 0.284 49 N C -0.115 175.472 175.510 0.128 0.000 1.330 49 N CA -0.154 52.930 53.050 0.056 0.000 0.933 49 N CB 0.067 38.565 38.487 0.019 0.000 1.078 49 N HN 0.061 nan 8.380 nan 0.000 0.490 50 H N -0.538 118.453 119.070 -0.133 0.000 2.551 50 H HA 0.281 4.837 4.556 0.000 0.000 0.238 50 H C -0.769 174.401 175.328 -0.262 0.000 1.345 50 H CA -0.357 55.569 56.048 -0.202 0.000 1.105 50 H CB -0.077 29.593 29.762 -0.154 0.000 1.805 50 H HN 0.433 nan 8.280 nan 0.000 0.553 51 T N -3.583 110.835 114.554 -0.227 0.000 2.883 51 T HA 0.402 4.752 4.350 0.000 0.000 0.296 51 T C -0.428 174.111 174.700 -0.269 0.000 1.117 51 T CA -0.983 60.981 62.100 -0.227 0.000 1.006 51 T CB 1.438 70.278 68.868 -0.047 0.000 1.191 51 T HN 0.200 nan 8.240 nan 0.000 0.508 52 W N 0.918 122.243 121.300 0.041 0.000 2.365 52 W HA 0.574 5.234 4.660 -0.000 0.000 0.316 52 W C 0.038 176.597 176.519 0.066 0.000 1.164 52 W CA -1.170 56.209 57.345 0.057 0.000 1.204 52 W CB 0.748 30.262 29.460 0.089 0.000 1.213 52 W HN 0.478 nan 8.180 nan 0.000 0.539 53 L N 4.553 126.001 121.223 0.375 0.000 2.456 53 L HA 0.073 4.413 4.340 0.000 0.000 0.266 53 L C -1.700 175.299 176.870 0.216 0.000 1.258 53 L CA -1.101 53.880 54.840 0.234 0.000 0.823 53 L CB -0.681 41.502 42.059 0.207 0.000 1.100 53 L HN 0.183 nan 8.230 nan 0.000 0.531 54 P HA 0.279 nan 4.420 nan 0.000 0.271 54 P C -1.180 176.189 177.300 0.115 0.000 1.220 54 P CA 0.043 63.218 63.100 0.126 0.000 0.768 54 P CB 1.043 32.795 31.700 0.087 0.000 0.848 55 V N 2.486 122.471 119.914 0.119 0.000 2.924 55 V HA 0.565 4.685 4.120 0.000 0.000 0.300 55 V C -1.138 174.961 176.094 0.008 0.000 1.227 55 V CA -0.307 62.009 62.300 0.028 0.000 0.954 55 V CB 2.277 34.106 31.823 0.010 0.000 1.055 55 V HN 0.699 nan 8.190 nan 0.000 0.429 56 S N 2.896 118.497 115.700 -0.166 0.000 2.599 56 S HA 0.620 5.090 4.470 0.000 0.000 0.294 56 S C -0.579 173.733 174.600 -0.480 0.000 1.094 56 S CA -0.261 57.851 58.200 -0.147 0.000 0.931 56 S CB 1.813 64.985 63.200 -0.047 0.000 1.093 56 S HN 0.975 nan 8.310 nan 0.000 0.488 57 D N -0.274 119.882 120.400 -0.407 0.000 3.038 57 D HA 0.202 4.842 4.640 0.000 0.000 0.243 57 D C -0.338 175.779 176.300 -0.305 0.000 1.245 57 D CA -0.287 53.450 54.000 -0.438 0.000 0.871 57 D CB -0.230 40.411 40.800 -0.265 0.000 1.089 57 D HN 0.422 nan 8.370 nan 0.000 0.464 58 D N -0.143 120.079 120.400 -0.297 0.000 2.389 58 D HA 0.158 4.798 4.640 0.000 0.000 0.206 58 D C 1.906 177.929 176.300 -0.462 0.000 1.055 58 D CA 0.308 54.111 54.000 -0.329 0.000 0.856 58 D CB 0.455 41.132 40.800 -0.206 0.000 0.957 58 D HN 0.385 nan 8.370 nan 0.000 0.509 59 A N -0.251 122.364 122.820 -0.341 0.000 2.067 59 A HA 0.010 4.330 4.320 0.000 0.000 0.217 59 A C 1.100 178.475 177.584 -0.348 0.000 1.156 59 A CA 0.263 52.121 52.037 -0.297 0.000 0.683 59 A CB -0.127 18.846 19.000 -0.045 0.000 0.808 59 A HN 0.249 nan 8.150 nan 0.000 0.455 60 c N 0.211 118.606 118.600 -0.341 0.000 2.347 60 c HA 0.613 5.183 4.570 0.000 0.000 0.353 60 c C -0.377 173.528 174.090 -0.310 0.000 1.273 60 c CA -0.676 55.529 56.329 -0.207 0.000 1.861 60 c CB -1.667 40.759 42.510 -0.140 0.000 2.420 60 c HN 0.492 nan 8.230 nan 0.000 0.542 61 Y N 1.012 121.244 120.300 -0.113 0.000 2.528 61 Y HA 0.510 5.060 4.550 -0.000 0.000 0.335 61 Y C 0.925 176.915 175.900 0.149 0.000 1.093 61 Y CA -0.871 57.187 58.100 -0.070 0.000 1.134 61 Y CB 0.843 39.051 38.460 -0.420 0.000 1.253 61 Y HN 0.484 nan 8.280 nan 0.000 0.478 62 R N 1.526 122.193 120.500 0.278 0.000 2.438 62 R HA 0.096 4.436 4.340 0.000 0.000 0.287 62 R C -0.357 176.163 176.300 0.366 0.000 1.077 62 R CA -0.591 55.553 56.100 0.073 0.000 1.034 62 R CB 0.526 30.821 30.300 -0.009 0.000 0.993 62 R HN 0.618 nan 8.270 nan 0.000 0.459 63 E N 1.935 122.343 120.200 0.346 0.000 2.442 63 E HA -0.036 4.314 4.350 0.000 0.000 0.262 63 E C 0.064 176.811 176.600 0.246 0.000 1.004 63 E CA 0.612 57.166 56.400 0.257 0.000 0.928 63 E CB 0.762 30.471 29.700 0.015 0.000 0.937 63 E HN 0.554 nan 8.360 nan 0.000 0.446 64 T N -0.919 113.708 114.554 0.122 0.000 2.952 64 T HA 0.516 4.866 4.350 0.000 0.000 0.286 64 T C 0.219 174.932 174.700 0.023 0.000 1.024 64 T CA -0.887 61.286 62.100 0.123 0.000 1.029 64 T CB 1.053 70.018 68.868 0.162 0.000 1.094 64 T HN 0.410 nan 8.240 nan 0.000 0.515 65 c N 2.146 120.763 118.600 0.028 0.000 2.365 65 c HA 0.627 5.197 4.570 0.000 0.000 0.349 65 c C -2.163 172.088 174.090 0.269 0.000 1.191 65 c CA -1.211 55.056 56.329 -0.105 0.000 2.114 65 c CB 0.523 42.537 42.510 -0.826 0.000 2.367 65 c HN 0.733 nan 8.230 nan 0.000 0.530 66 P HA -0.037 nan 4.420 nan 0.000 0.264 66 P C -0.685 176.986 177.300 0.618 0.000 1.183 66 P CA 0.124 63.447 63.100 0.373 0.000 0.763 66 P CB 0.120 32.001 31.700 0.302 0.000 0.807 67 Y N 4.106 124.603 120.300 0.330 0.000 2.811 67 Y HA 0.079 4.629 4.550 0.000 0.000 0.334 67 Y C -0.133 175.972 175.900 0.343 0.000 1.247 67 Y CA 0.361 58.656 58.100 0.325 0.000 1.526 67 Y CB -0.067 38.416 38.460 0.038 0.000 1.284 67 Y HN 0.210 nan 8.280 nan 0.000 0.586 68 I N 8.201 128.577 120.570 -0.323 0.000 2.382 68 I HA 0.362 4.532 4.170 0.000 0.000 0.286 68 I C -0.135 175.509 176.117 -0.788 0.000 1.002 68 I CA -0.837 60.192 61.300 -0.451 0.000 1.135 68 I CB 1.225 39.034 38.000 -0.320 0.000 1.288 68 I HN 0.616 nan 8.210 nan 0.000 0.448 69 R N 3.955 124.094 120.500 -0.600 0.000 2.679 69 R HA 0.166 4.506 4.340 0.000 0.000 0.269 69 R C -0.496 175.724 176.300 -0.133 0.000 1.076 69 R CA -0.719 55.178 56.100 -0.338 0.000 1.160 69 R CB 0.525 30.774 30.300 -0.084 0.000 1.054 69 R HN 0.473 nan 8.270 nan 0.000 0.507 70 D N 3.245 123.622 120.400 -0.039 0.000 2.472 70 D HA 0.031 4.671 4.640 0.000 0.000 0.248 70 D C -2.020 174.271 176.300 -0.014 0.000 1.174 70 D CA -0.612 53.385 54.000 -0.005 0.000 0.883 70 D CB 0.517 41.322 40.800 0.009 0.000 1.149 70 D HN 0.138 nan 8.370 nan 0.000 0.488 71 P HA -0.055 nan 4.420 nan 0.000 0.265 71 P C 0.141 177.388 177.300 -0.088 0.000 1.187 71 P CA -0.532 62.537 63.100 -0.052 0.000 0.766 71 P CB 0.462 32.133 31.700 -0.048 0.000 0.820 72 L N 4.535 125.688 121.223 -0.116 0.000 2.559 72 L HA 0.001 4.341 4.340 0.000 0.000 0.274 72 L C 0.919 177.639 176.870 -0.249 0.000 1.205 72 L CA 0.918 55.670 54.840 -0.147 0.000 0.907 72 L CB -1.075 40.905 42.059 -0.131 0.000 1.153 72 L HN 0.457 nan 8.230 nan 0.000 0.490 73 N N 2.158 120.684 118.700 -0.289 0.000 2.909 73 N HA -0.170 4.570 4.740 0.000 0.000 0.242 73 N C 0.247 175.559 175.510 -0.329 0.000 0.975 73 N CA 1.131 53.882 53.050 -0.498 0.000 0.921 73 N CB -1.343 36.436 38.487 -1.179 0.000 1.112 73 N HN 0.842 nan 8.380 nan 0.000 0.581 74 G N -0.596 108.103 108.800 -0.168 0.000 3.257 74 G HA2 0.689 4.649 3.960 0.000 0.000 0.205 74 G HA3 0.689 4.649 3.960 0.000 0.000 0.205 74 G C -1.128 173.765 174.900 -0.011 0.000 1.234 74 G CA -0.060 45.004 45.100 -0.061 0.000 0.918 74 G HN 0.156 nan 8.290 nan 0.000 0.602 75 Q N -1.380 118.443 119.800 0.038 0.000 2.430 75 Q HA 0.515 4.855 4.340 0.000 0.000 0.253 75 Q C -1.698 174.314 176.000 0.019 0.000 0.945 75 Q CA -0.692 55.127 55.803 0.026 0.000 0.964 75 Q CB 1.735 30.483 28.738 0.016 0.000 1.460 75 Q HN 0.918 nan 8.270 nan 0.000 0.428 76 A N 2.975 125.768 122.820 -0.046 0.000 2.273 76 A HA 0.619 4.939 4.320 0.000 0.000 0.320 76 A C -0.525 176.933 177.584 -0.211 0.000 1.358 76 A CA -0.439 51.443 52.037 -0.260 0.000 0.910 76 A CB 0.382 19.219 19.000 -0.272 0.000 1.159 76 A HN 0.630 nan 8.150 nan 0.000 0.526 77 V N 0.971 120.755 119.914 -0.217 0.000 2.370 77 V HA 0.627 4.747 4.120 0.000 0.000 0.283 77 V C -2.941 173.075 176.094 -0.130 0.000 1.023 77 V CA -2.739 59.494 62.300 -0.113 0.000 0.857 77 V CB 1.167 32.943 31.823 -0.078 0.000 0.985 77 V HN 0.559 nan 8.190 nan 0.000 0.443 78 P HA 0.214 nan 4.420 nan 0.000 0.264 78 P C 0.641 177.928 177.300 -0.023 0.000 1.193 78 P CA 0.489 63.553 63.100 -0.060 0.000 0.763 78 P CB 1.255 32.976 31.700 0.036 0.000 0.810 79 A N 4.041 126.868 122.820 0.011 0.000 2.021 79 A HA -0.044 4.276 4.320 0.000 0.000 0.216 79 A C 1.432 179.032 177.584 0.027 0.000 1.163 79 A CA 1.052 53.116 52.037 0.045 0.000 0.676 79 A CB -0.430 18.651 19.000 0.135 0.000 0.818 79 A HN 0.523 nan 8.150 nan 0.000 0.453 80 N N -0.555 118.158 118.700 0.021 0.000 2.238 80 N HA 0.171 4.911 4.740 0.000 0.000 0.222 80 N C 0.755 176.184 175.510 -0.135 0.000 1.133 80 N CA 0.671 53.691 53.050 -0.051 0.000 0.854 80 N CB 0.638 39.114 38.487 -0.019 0.000 1.041 80 N HN 0.510 nan 8.380 nan 0.000 0.510 81 G N 1.354 110.120 108.800 -0.057 0.000 2.225 81 G HA2 -0.258 3.702 3.960 0.000 0.000 0.267 81 G HA3 -0.258 3.702 3.960 0.000 0.000 0.267 81 G C 0.164 175.052 174.900 -0.020 0.000 1.024 81 G CA 1.409 46.491 45.100 -0.031 0.000 0.784 81 G HN 0.466 nan 8.290 nan 0.000 0.507 82 T N -2.992 111.561 114.554 -0.001 0.000 2.711 82 T HA 0.584 4.934 4.350 0.000 0.000 0.302 82 T C -0.450 174.401 174.700 0.252 0.000 1.373 82 T CA -0.331 61.820 62.100 0.084 0.000 1.000 82 T CB 1.069 69.845 68.868 -0.153 0.000 1.483 82 T HN 0.304 nan 8.240 nan 0.000 0.499 83 Y N 0.446 120.811 120.300 0.109 0.000 2.588 83 Y HA 0.441 4.991 4.550 0.000 0.000 0.247 83 Y C 0.880 176.850 175.900 0.117 0.000 1.157 83 Y CA -0.532 57.670 58.100 0.169 0.000 1.215 83 Y CB 0.629 39.200 38.460 0.185 0.000 1.245 83 Y HN 0.517 nan 8.280 nan 0.000 0.534 84 E N 1.094 121.449 120.200 0.259 0.000 2.383 84 E HA 0.127 4.477 4.350 0.000 0.000 0.264 84 E C -0.210 176.448 176.600 0.097 0.000 1.050 84 E CA -0.643 55.871 56.400 0.190 0.000 0.896 84 E CB 0.598 30.399 29.700 0.168 0.000 0.982 84 E HN 0.211 nan 8.360 nan 0.000 0.424 85 F N 0.339 120.264 119.950 -0.042 0.000 2.629 85 F HA 0.271 4.798 4.527 0.000 0.000 0.369 85 F C 1.304 176.931 175.800 -0.289 0.000 1.125 85 F CA 0.352 58.249 58.000 -0.171 0.000 1.330 85 F CB 0.221 39.112 39.000 -0.180 0.000 1.071 85 F HN 0.589 nan 8.300 nan 0.000 0.595 86 G N 1.450 110.092 108.800 -0.263 0.000 2.238 86 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 86 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 86 G C -0.332 174.208 174.900 -0.601 0.000 0.996 86 G CA -0.056 44.725 45.100 -0.532 0.000 0.632 86 G HN 0.832 nan 8.290 nan 0.000 0.503 87 Y N 0.343 120.599 120.300 -0.072 0.000 2.596 87 Y HA 0.819 5.369 4.550 0.000 0.000 0.326 87 Y C 0.635 176.592 175.900 0.095 0.000 1.167 87 Y CA -0.859 57.231 58.100 -0.017 0.000 1.246 87 Y CB 0.942 39.386 38.460 -0.026 0.000 1.347 87 Y HN 0.146 nan 8.280 nan 0.000 0.515 88 Q N 0.653 120.640 119.800 0.312 0.000 2.306 88 Q HA 0.626 4.966 4.340 0.000 0.000 0.269 88 Q C -1.328 174.801 176.000 0.214 0.000 1.053 88 Q CA -0.942 55.058 55.803 0.328 0.000 0.879 88 Q CB 2.090 31.001 28.738 0.288 0.000 1.344 88 Q HN 0.597 nan 8.270 nan 0.000 0.464 89 M N 0.653 120.304 119.600 0.085 0.000 2.395 89 M HA 0.401 4.881 4.480 0.000 0.000 0.307 89 M C -1.892 174.198 176.300 -0.349 0.000 1.091 89 M CA -0.257 54.880 55.300 -0.272 0.000 0.919 89 M CB 1.695 33.864 32.600 -0.718 0.000 1.662 89 M HN 0.591 nan 8.290 nan 0.000 0.440 90 H N 3.589 122.366 119.070 -0.489 0.000 2.472 90 H HA 0.548 5.104 4.556 0.000 0.000 0.338 90 H C -1.821 173.135 175.328 -0.621 0.000 1.133 90 H CA -0.258 55.575 56.048 -0.359 0.000 1.216 90 H CB 0.980 30.644 29.762 -0.164 0.000 1.497 90 H HN 0.714 nan 8.280 nan 0.000 0.500 91 F N 4.365 124.293 119.950 -0.037 0.000 2.493 91 F HA 0.447 4.974 4.527 0.000 0.000 0.329 91 F C -0.100 175.744 175.800 0.073 0.000 1.126 91 F CA -0.609 57.382 58.000 -0.015 0.000 0.937 91 F CB 1.418 40.347 39.000 -0.118 0.000 1.146 91 F HN 0.251 nan 8.300 nan 0.000 0.442 92 I N 2.433 123.138 120.570 0.225 0.000 2.619 92 I HA 0.395 4.565 4.170 0.000 0.000 0.292 92 I C -1.124 175.059 176.117 0.109 0.000 1.100 92 I CA -0.599 60.799 61.300 0.164 0.000 1.043 92 I CB 1.998 40.073 38.000 0.125 0.000 1.239 92 I HN 0.478 nan 8.210 nan 0.000 0.420 93 c N 4.290 122.950 118.600 0.101 0.000 2.350 93 c HA 0.324 4.894 4.570 0.000 0.000 0.348 93 c C 0.814 174.972 174.090 0.114 0.000 1.260 93 c CA -0.616 55.764 56.329 0.086 0.000 1.966 93 c CB -0.109 42.460 42.510 0.099 0.000 2.380 93 c HN 0.795 nan 8.230 nan 0.000 0.535 94 N N 1.206 119.970 118.700 0.107 0.000 2.231 94 N HA 0.029 4.769 4.740 0.000 0.000 0.223 94 N C -0.245 175.394 175.510 0.215 0.000 1.329 94 N CA -0.139 52.998 53.050 0.146 0.000 0.889 94 N CB 0.416 38.982 38.487 0.132 0.000 1.125 94 N HN 0.676 nan 8.380 nan 0.000 0.447 95 E N -0.244 120.053 120.200 0.162 0.000 2.414 95 E HA 0.102 4.452 4.350 0.000 0.000 0.263 95 E C 0.869 177.530 176.600 0.102 0.000 1.000 95 E CA 0.294 56.762 56.400 0.113 0.000 0.914 95 E CB 0.263 30.005 29.700 0.069 0.000 0.948 95 E HN 0.817 nan 8.360 nan 0.000 0.444 96 G N 1.989 110.793 108.800 0.006 0.000 2.159 96 G HA2 -0.295 3.665 3.960 0.000 0.000 0.256 96 G HA3 -0.295 3.665 3.960 0.000 0.000 0.256 96 G C -0.581 174.086 174.900 -0.389 0.000 0.977 96 G CA 0.058 45.048 45.100 -0.183 0.000 0.652 96 G HN 0.478 nan 8.290 nan 0.000 0.531 97 Y N -0.797 119.552 120.300 0.081 0.000 2.512 97 Y HA 0.646 5.196 4.550 0.000 0.000 0.348 97 Y C 0.080 176.062 175.900 0.138 0.000 0.990 97 Y CA -1.339 56.809 58.100 0.081 0.000 1.033 97 Y CB 1.619 40.080 38.460 0.002 0.000 1.259 97 Y HN 0.392 nan 8.280 nan 0.000 0.461 98 Y N 0.582 120.975 120.300 0.156 0.000 2.524 98 Y HA 0.774 5.324 4.550 0.000 0.000 0.344 98 Y C -1.449 174.489 175.900 0.064 0.000 1.012 98 Y CA -1.964 56.186 58.100 0.084 0.000 1.068 98 Y CB 1.034 39.519 38.460 0.042 0.000 1.249 98 Y HN 0.631 nan 8.280 nan 0.000 0.468 99 L N 4.571 125.833 121.223 0.065 0.000 2.334 99 L HA 0.645 4.985 4.340 0.000 0.000 0.277 99 L C -0.811 176.036 176.870 -0.038 0.000 1.075 99 L CA -1.028 53.781 54.840 -0.052 0.000 0.804 99 L CB 0.905 42.965 42.059 0.002 0.000 1.174 99 L HN 0.803 nan 8.230 nan 0.000 0.438 100 I N 2.248 122.742 120.570 -0.128 0.000 2.418 100 I HA 0.844 5.014 4.170 0.000 0.000 0.287 100 I C 0.133 176.184 176.117 -0.110 0.000 1.008 100 I CA -0.157 61.100 61.300 -0.073 0.000 1.104 100 I CB 1.365 39.317 38.000 -0.081 0.000 1.264 100 I HN 0.789 nan 8.210 nan 0.000 0.438 101 G N 3.847 112.599 108.800 -0.081 0.000 2.846 101 G HA2 -0.090 3.870 3.960 0.000 0.000 0.254 101 G HA3 -0.090 3.870 3.960 0.000 0.000 0.254 101 G C -0.306 174.501 174.900 -0.155 0.000 1.017 101 G CA -0.069 44.966 45.100 -0.108 0.000 1.188 101 G HN 1.243 nan 8.290 nan 0.000 0.518 102 E N -0.568 119.559 120.200 -0.121 0.000 7.068 102 E HA -0.179 4.171 4.350 0.000 0.000 0.216 102 E C 0.986 177.505 176.600 -0.135 0.000 1.080 102 E CA 0.914 57.233 56.400 -0.135 0.000 1.549 102 E CB -0.512 29.090 29.700 -0.164 0.000 0.929 102 E HN 1.092 nan 8.360 nan 0.000 0.281 103 E N 3.186 123.340 120.200 -0.077 0.000 2.476 103 E HA 0.227 4.577 4.350 0.000 0.000 0.191 103 E C 0.493 177.080 176.600 -0.022 0.000 1.064 103 E CA 0.191 56.579 56.400 -0.020 0.000 0.866 103 E CB 0.540 30.201 29.700 -0.064 0.000 0.952 103 E HN 0.428 nan 8.360 nan 0.000 0.492 104 I N 1.369 121.924 120.570 -0.025 0.000 2.656 104 I HA 0.315 4.485 4.170 0.000 0.000 0.292 104 I C -1.181 174.913 176.117 -0.038 0.000 1.144 104 I CA -0.940 60.341 61.300 -0.032 0.000 1.038 104 I CB 2.239 40.197 38.000 -0.069 0.000 1.244 104 I HN 0.078 nan 8.210 nan 0.000 0.420 105 L N 6.178 127.439 121.223 0.063 0.000 2.362 105 L HA 0.512 4.852 4.340 0.000 0.000 0.275 105 L C -1.063 176.019 176.870 0.355 0.000 0.998 105 L CA -0.689 54.201 54.840 0.083 0.000 0.820 105 L CB 1.877 43.993 42.059 0.095 0.000 1.270 105 L HN 0.448 nan 8.230 nan 0.000 0.415 106 Y N 1.235 121.706 120.300 0.285 0.000 2.304 106 Y HA 0.155 4.705 4.550 0.000 0.000 0.328 106 Y C 0.526 176.612 175.900 0.310 0.000 1.123 106 Y CA -0.807 57.447 58.100 0.257 0.000 1.218 106 Y CB 1.717 40.253 38.460 0.127 0.000 1.207 106 Y HN 0.502 nan 8.280 nan 0.000 0.495 107 c N 5.593 124.356 118.600 0.272 0.000 2.135 107 c HA 0.355 4.925 4.570 0.000 0.000 0.345 107 c C -0.073 173.959 174.090 -0.097 0.000 1.067 107 c CA -0.503 55.665 56.329 -0.269 0.000 1.517 107 c CB -1.977 40.044 42.510 -0.815 0.000 1.923 107 c HN 0.853 nan 8.230 nan 0.000 0.466 108 E N 2.244 122.426 120.200 -0.031 0.000 2.254 108 E HA 0.504 4.854 4.350 0.000 0.000 0.261 108 E C -0.939 175.625 176.600 -0.060 0.000 1.051 108 E CA -0.699 55.702 56.400 0.001 0.000 0.902 108 E CB 1.166 30.890 29.700 0.040 0.000 1.168 108 E HN 0.572 nan 8.360 nan 0.000 0.423 109 L N 1.985 123.155 121.223 -0.088 0.000 2.277 109 L HA 0.290 4.630 4.340 0.000 0.000 0.284 109 L C -1.352 175.424 176.870 -0.155 0.000 1.028 109 L CA -0.507 54.199 54.840 -0.222 0.000 0.835 109 L CB 0.396 42.144 42.059 -0.518 0.000 1.215 109 L HN 0.208 nan 8.230 nan 0.000 0.425 110 K N 4.867 125.194 120.400 -0.122 0.000 2.334 110 K HA 0.661 4.981 4.320 0.000 0.000 0.265 110 K C 0.707 177.254 176.600 -0.087 0.000 1.039 110 K CA 0.262 56.500 56.287 -0.081 0.000 0.920 110 K CB 0.947 33.418 32.500 -0.049 0.000 1.160 110 K HN 0.872 nan 8.250 nan 0.000 0.451 111 G N 2.680 111.430 108.800 -0.083 0.000 2.557 111 G HA2 -0.345 3.615 3.960 0.000 0.000 0.292 111 G HA3 -0.345 3.615 3.960 0.000 0.000 0.292 111 G C 0.805 175.648 174.900 -0.096 0.000 1.162 111 G CA 0.405 45.462 45.100 -0.072 0.000 0.964 111 G HN 0.423 nan 8.290 nan 0.000 0.541 112 S N -0.184 115.467 115.700 -0.081 0.000 2.517 112 S HA 0.470 4.940 4.470 0.000 0.000 0.214 112 S C 0.630 175.163 174.600 -0.111 0.000 0.991 112 S CA 0.805 58.955 58.200 -0.082 0.000 0.906 112 S CB 0.649 63.822 63.200 -0.044 0.000 0.789 112 S HN 0.831 nan 8.310 nan 0.000 0.513 113 V N 1.495 121.340 119.914 -0.115 0.000 2.667 113 V HA 0.787 4.907 4.120 0.000 0.000 0.308 113 V C -0.076 175.926 176.094 -0.154 0.000 1.048 113 V CA -1.261 60.966 62.300 -0.122 0.000 0.928 113 V CB 1.469 33.239 31.823 -0.088 0.000 1.004 113 V HN 0.246 nan 8.190 nan 0.000 0.444 114 A N 5.203 127.928 122.820 -0.158 0.000 2.276 114 A HA 0.905 5.225 4.320 0.000 0.000 0.316 114 A C -0.459 177.007 177.584 -0.198 0.000 1.229 114 A CA -0.420 51.513 52.037 -0.174 0.000 0.851 114 A CB 0.283 19.203 19.000 -0.133 0.000 1.165 114 A HN 0.985 nan 8.150 nan 0.000 0.513 115 I N -2.673 117.767 120.570 -0.216 0.000 3.191 115 I HA 0.698 4.868 4.170 0.000 0.000 0.313 115 I C -1.258 174.719 176.117 -0.234 0.000 1.193 115 I CA -1.454 59.725 61.300 -0.202 0.000 0.968 115 I CB 1.640 39.608 38.000 -0.053 0.000 1.262 115 I HN 0.661 nan 8.210 nan 0.000 0.456 116 W N 1.884 123.213 121.300 0.047 0.000 2.315 116 W HA 0.408 5.068 4.660 0.000 0.000 0.316 116 W C 1.899 178.439 176.519 0.035 0.000 1.211 116 W CA 0.058 57.433 57.345 0.050 0.000 1.201 116 W CB 1.654 31.142 29.460 0.046 0.000 1.184 116 W HN 0.781 nan 8.180 nan 0.000 0.544 117 S N 2.036 117.924 115.700 0.314 0.000 2.359 117 S HA -0.071 4.399 4.470 0.000 0.000 0.223 117 S C 0.926 175.587 174.600 0.101 0.000 1.039 117 S CA 1.249 59.547 58.200 0.162 0.000 1.042 117 S CB -0.739 62.525 63.200 0.106 0.000 0.915 117 S HN 0.583 nan 8.310 nan 0.000 0.439 118 G N 0.276 109.128 108.800 0.088 0.000 3.251 118 G HA2 0.574 4.534 3.960 0.000 0.000 0.248 118 G HA3 0.574 4.534 3.960 0.000 0.000 0.248 118 G C -1.499 173.400 174.900 -0.000 0.000 1.320 118 G CA -0.996 44.112 45.100 0.014 0.000 0.982 118 G HN 0.466 nan 8.290 nan 0.000 0.575 119 K N 0.646 121.004 120.400 -0.070 0.000 2.183 119 K HA 0.484 4.804 4.320 0.000 0.000 0.274 119 K C -2.358 174.100 176.600 -0.236 0.000 1.009 119 K CA -1.410 54.811 56.287 -0.110 0.000 0.888 119 K CB 1.371 33.816 32.500 -0.092 0.000 1.078 119 K HN 0.065 nan 8.250 nan 0.000 0.459 120 P HA 0.024 nan 4.420 nan 0.000 0.266 120 P C -2.515 174.452 177.300 -0.554 0.000 1.186 120 P CA -0.662 62.099 63.100 -0.566 0.000 0.767 120 P CB 0.037 31.512 31.700 -0.377 0.000 0.820 121 P HA 0.303 nan 4.420 nan 0.000 0.282 121 P C -0.521 176.559 177.300 -0.366 0.000 1.287 121 P CA -0.147 62.646 63.100 -0.511 0.000 0.792 121 P CB 0.565 31.932 31.700 -0.555 0.000 1.163 122 I N -0.637 119.773 120.570 -0.267 0.000 2.797 122 I HA 0.305 4.475 4.170 0.000 0.000 0.307 122 I C -0.412 175.571 176.117 -0.224 0.000 1.033 122 I CA -0.766 60.402 61.300 -0.220 0.000 1.071 122 I CB 1.437 39.323 38.000 -0.189 0.000 1.255 122 I HN 0.269 nan 8.210 nan 0.000 0.445 123 c N 3.282 121.754 118.600 -0.214 0.000 2.301 123 c HA 0.524 5.094 4.570 0.000 0.000 0.323 123 c C 0.390 174.365 174.090 -0.192 0.000 1.265 123 c CA -0.490 55.711 56.329 -0.213 0.000 1.503 123 c CB 0.834 43.227 42.510 -0.194 0.000 2.195 123 c HN 0.699 nan 8.230 nan 0.000 0.477 124 E N 1.064 121.076 120.200 -0.314 0.000 2.222 124 E HA 0.577 4.927 4.350 0.000 0.000 0.267 124 E C 0.734 177.413 176.600 0.131 0.000 0.963 124 E CA -0.279 55.980 56.400 -0.235 0.000 0.837 124 E CB 0.960 30.279 29.700 -0.636 0.000 1.183 124 E HN 0.549 nan 8.360 nan 0.000 0.403 125 K N 1.633 122.153 120.400 0.199 0.000 2.525 125 K HA 0.264 4.584 4.320 0.000 0.000 0.192 125 K C 0.622 177.208 176.600 -0.024 0.000 1.029 125 K CA 0.781 57.087 56.287 0.032 0.000 1.029 125 K CB -1.195 31.344 32.500 0.065 0.000 0.814 125 K HN 0.486 nan 8.250 nan 0.000 0.503 126 V N 0.000 120.073 119.914 0.265 0.000 2.409 126 V HA 0.000 4.120 4.120 0.000 0.000 0.244 126 V CA 0.000 62.406 62.300 0.176 0.000 1.235 126 V CB 0.000 31.848 31.823 0.042 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556