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 2cwi_1_B DATA FIRST_RESID 1 DATA SEQUENCE KIFSKcELAR KLKSMGMDGF HGYSLANWVc MAEYESNFNT QAFNGRNSNG DATA SEQUENCE SSDYGIFQLN SKWWcKSNSH SSANAcNIMc SKFLDDNIDD DIAcAKRVVK DATA SEQUENCE DPNGMSAWVA WVKHcKGKDL SKYLAScNL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 1 K CB 0.000 32.405 32.500 -0.158 0.000 1.064 2 I N 2.079 122.637 120.570 -0.020 0.000 2.410 2 I HA 0.354 4.524 4.170 -0.000 0.000 0.286 2 I C -0.809 175.321 176.117 0.022 0.000 1.009 2 I CA -0.823 60.523 61.300 0.077 0.000 1.111 2 I CB 0.883 38.932 38.000 0.081 0.000 1.262 2 I HN 0.427 nan 8.210 nan 0.000 0.443 3 F N 3.564 123.503 119.950 -0.018 0.000 2.380 3 F HA 0.252 4.779 4.527 -0.000 0.000 0.325 3 F C 1.290 176.941 175.800 -0.249 0.000 1.136 3 F CA 0.135 58.056 58.000 -0.132 0.000 1.171 3 F CB 1.300 40.191 39.000 -0.181 0.000 1.230 3 F HN 0.474 nan 8.300 nan 0.000 0.554 4 S N 1.448 117.092 115.700 -0.094 0.000 2.652 4 S HA 0.248 4.718 4.470 -0.000 0.000 0.270 4 S C 1.069 175.340 174.600 -0.548 0.000 1.243 4 S CA -0.749 57.295 58.200 -0.259 0.000 0.999 4 S CB 1.436 64.553 63.200 -0.138 0.000 0.973 4 S HN 0.773 nan 8.310 nan 0.000 0.544 5 K N 0.134 120.143 120.400 -0.652 0.000 2.020 5 K HA -0.148 4.172 4.320 -0.000 0.000 0.212 5 K C 1.971 178.389 176.600 -0.303 0.000 1.050 5 K CA 2.100 58.017 56.287 -0.617 0.000 0.929 5 K CB -0.806 31.498 32.500 -0.326 0.000 0.714 5 K HN 0.769 nan 8.250 nan 0.000 0.443 6 c N 1.032 119.516 118.600 -0.193 0.000 2.435 6 c HA -0.038 4.532 4.570 -0.000 0.000 0.279 6 c C 2.556 176.611 174.090 -0.058 0.000 1.321 6 c CA 0.789 57.055 56.329 -0.105 0.000 1.752 6 c CB -0.794 41.667 42.510 -0.081 0.000 1.959 6 c HN 0.665 nan 8.230 nan 0.000 0.500 7 E N 0.578 120.751 120.200 -0.044 0.000 2.051 7 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 7 E C 2.050 178.731 176.600 0.136 0.000 0.991 7 E CA 1.140 57.578 56.400 0.064 0.000 0.799 7 E CB -0.157 29.601 29.700 0.096 0.000 0.748 7 E HN 0.490 nan 8.360 nan 0.000 0.449 8 L N 0.866 122.105 121.223 0.026 0.000 2.027 8 L HA -0.042 4.298 4.340 -0.000 0.000 0.206 8 L C 2.318 179.127 176.870 -0.102 0.000 1.074 8 L CA 2.137 56.855 54.840 -0.203 0.000 0.745 8 L CB -0.893 40.914 42.059 -0.420 0.000 0.898 8 L HN 0.176 nan 8.230 nan 0.000 0.433 9 A N -0.246 122.542 122.820 -0.053 0.000 1.903 9 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 9 A C 2.456 180.043 177.584 0.005 0.000 1.191 9 A CA 2.312 54.351 52.037 0.004 0.000 0.638 9 A CB -0.667 18.337 19.000 0.006 0.000 0.823 9 A HN 0.518 nan 8.150 nan 0.000 0.451 10 R N -0.964 119.539 120.500 0.004 0.000 2.081 10 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 10 R C 2.374 178.681 176.300 0.011 0.000 1.131 10 R CA 1.643 57.750 56.100 0.012 0.000 0.960 10 R CB -0.248 30.061 30.300 0.016 0.000 0.856 10 R HN 0.490 nan 8.270 nan 0.000 0.436 11 K N 1.421 121.833 120.400 0.019 0.000 1.991 11 K HA -0.111 4.209 4.320 -0.000 0.000 0.212 11 K C 1.906 178.482 176.600 -0.041 0.000 1.049 11 K CA 1.548 57.843 56.287 0.012 0.000 0.932 11 K CB -0.571 31.957 32.500 0.047 0.000 0.717 11 K HN 0.089 nan 8.250 nan 0.000 0.441 12 L N 0.665 121.845 121.223 -0.073 0.000 2.042 12 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 12 L C 2.667 179.488 176.870 -0.082 0.000 1.076 12 L CA 1.917 56.693 54.840 -0.106 0.000 0.749 12 L CB -0.663 41.337 42.059 -0.098 0.000 0.893 12 L HN 0.326 nan 8.230 nan 0.000 0.432 13 K N 0.795 121.179 120.400 -0.026 0.000 2.009 13 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 13 K C 2.357 178.949 176.600 -0.013 0.000 1.049 13 K CA 1.965 58.250 56.287 -0.004 0.000 0.929 13 K CB -0.187 32.324 32.500 0.019 0.000 0.714 13 K HN 0.309 nan 8.250 nan 0.000 0.440 14 S N -0.053 115.639 115.700 -0.013 0.000 2.440 14 S HA -0.147 4.323 4.470 -0.000 0.000 0.240 14 S C 1.504 176.088 174.600 -0.026 0.000 1.014 14 S CA 1.196 59.389 58.200 -0.011 0.000 0.980 14 S CB -0.184 63.013 63.200 -0.004 0.000 0.775 14 S HN 0.310 nan 8.310 nan 0.000 0.499 15 M N 0.695 120.260 119.600 -0.058 0.000 2.475 15 M HA 0.344 4.824 4.480 -0.000 0.000 0.261 15 M C 1.469 177.698 176.300 -0.119 0.000 1.177 15 M CA 0.412 55.657 55.300 -0.092 0.000 0.979 15 M CB -0.629 31.893 32.600 -0.129 0.000 1.482 15 M HN 0.603 nan 8.290 nan 0.000 0.484 16 G N 0.650 109.412 108.800 -0.063 0.000 2.136 16 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 16 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 16 G C 0.778 175.678 174.900 -0.000 0.000 0.989 16 G CA 0.314 45.408 45.100 -0.009 0.000 0.682 16 G HN 0.351 nan 8.290 nan 0.000 0.522 17 M N 0.359 119.886 119.600 -0.123 0.000 2.476 17 M HA 0.169 4.649 4.480 -0.000 0.000 0.262 17 M C 0.858 177.191 176.300 0.056 0.000 1.111 17 M CA 0.184 55.336 55.300 -0.247 0.000 1.127 17 M CB -0.641 31.617 32.600 -0.569 0.000 1.376 17 M HN 0.258 nan 8.290 nan 0.000 0.465 18 D N 1.093 121.565 120.400 0.119 0.000 2.346 18 D HA 0.327 4.967 4.640 -0.000 0.000 0.260 18 D C 1.212 177.647 176.300 0.226 0.000 1.252 18 D CA 1.289 55.410 54.000 0.203 0.000 0.895 18 D CB 0.240 41.121 40.800 0.135 0.000 1.097 18 D HN 0.556 nan 8.370 nan 0.000 0.489 19 G N 3.783 112.762 108.800 0.300 0.000 2.159 19 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.256 19 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.256 19 G C 0.380 175.444 174.900 0.274 0.000 0.977 19 G CA -0.032 45.208 45.100 0.232 0.000 0.652 19 G HN 0.540 nan 8.290 nan 0.000 0.531 20 F N 2.280 122.408 119.950 0.296 0.000 2.533 20 F HA 0.419 4.946 4.527 -0.000 0.000 0.378 20 F C 1.474 177.563 175.800 0.481 0.000 1.070 20 F CA 0.938 59.099 58.000 0.269 0.000 1.172 20 F CB -0.068 38.981 39.000 0.081 0.000 1.085 20 F HN 0.474 nan 8.300 nan 0.000 0.552 21 H N 3.844 122.685 119.070 -0.382 0.000 2.958 21 H HA -0.215 4.341 4.556 -0.000 0.000 0.274 21 H C 1.269 176.585 175.328 -0.019 0.000 1.184 21 H CA 0.796 56.762 56.048 -0.138 0.000 1.143 21 H CB -0.971 28.855 29.762 0.106 0.000 1.297 21 H HN 1.221 nan 8.280 nan 0.000 0.356 22 G N -0.947 107.812 108.800 -0.067 0.000 2.175 22 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 22 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 22 G C -0.329 174.426 174.900 -0.243 0.000 0.982 22 G CA 0.322 45.291 45.100 -0.218 0.000 0.641 22 G HN 0.484 nan 8.290 nan 0.000 0.527 23 Y N 2.221 122.586 120.300 0.109 0.000 2.328 23 Y HA 0.558 5.108 4.550 -0.000 0.000 0.337 23 Y C 1.175 177.171 175.900 0.161 0.000 1.008 23 Y CA -0.236 57.877 58.100 0.021 0.000 1.129 23 Y CB 1.456 39.716 38.460 -0.333 0.000 1.185 23 Y HN 0.348 nan 8.280 nan 0.000 0.476 24 S N 2.386 118.215 115.700 0.215 0.000 2.600 24 S HA 0.035 4.505 4.470 -0.000 0.000 0.265 24 S C 1.033 175.838 174.600 0.341 0.000 1.325 24 S CA -0.748 57.596 58.200 0.239 0.000 1.002 24 S CB 0.806 64.103 63.200 0.162 0.000 0.921 24 S HN 0.763 nan 8.310 nan 0.000 0.554 25 L N 1.697 123.116 121.223 0.326 0.000 2.079 25 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 25 L C 2.613 179.682 176.870 0.332 0.000 1.081 25 L CA 2.356 57.406 54.840 0.350 0.000 0.752 25 L CB -1.635 40.557 42.059 0.222 0.000 0.896 25 L HN 0.948 nan 8.230 nan 0.000 0.433 26 A N -0.508 122.480 122.820 0.279 0.000 1.883 26 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 26 A C 2.120 179.824 177.584 0.200 0.000 1.186 26 A CA 2.202 54.430 52.037 0.318 0.000 0.624 26 A CB -1.018 18.153 19.000 0.285 0.000 0.822 26 A HN 0.634 nan 8.150 nan 0.000 0.444 27 N N -1.264 117.519 118.700 0.138 0.000 2.069 27 N HA -0.226 4.514 4.740 -0.000 0.000 0.191 27 N C 1.473 176.927 175.510 -0.093 0.000 1.031 27 N CA 2.026 55.123 53.050 0.078 0.000 0.852 27 N CB -0.315 38.217 38.487 0.076 0.000 1.018 27 N HN 0.744 nan 8.380 nan 0.000 0.423 28 W N 0.387 121.688 121.300 0.002 0.000 2.355 28 W HA -0.086 4.574 4.660 -0.000 0.000 0.309 28 W C 2.147 178.657 176.519 -0.016 0.000 1.206 28 W CA 0.348 57.602 57.345 -0.152 0.000 1.284 28 W CB -0.743 28.620 29.460 -0.161 0.000 1.145 28 W HN -0.132 nan 8.180 nan 0.000 0.502 29 V N -0.414 119.729 119.914 0.381 0.000 2.343 29 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 29 V C 2.130 178.504 176.094 0.467 0.000 1.051 29 V CA 1.766 64.335 62.300 0.449 0.000 1.036 29 V CB -1.219 30.895 31.823 0.484 0.000 0.654 29 V HN 0.460 nan 8.190 nan 0.000 0.451 30 c N -0.156 118.614 118.600 0.284 0.000 2.440 30 c HA -0.126 4.444 4.570 -0.000 0.000 0.278 30 c C 2.790 177.003 174.090 0.204 0.000 1.295 30 c CA 1.248 57.642 56.329 0.109 0.000 1.738 30 c CB -0.756 41.582 42.510 -0.287 0.000 1.987 30 c HN 0.604 nan 8.230 nan 0.000 0.492 31 M N 1.334 121.037 119.600 0.172 0.000 2.108 31 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 31 M C 2.228 178.543 176.300 0.026 0.000 1.066 31 M CA 2.525 57.875 55.300 0.083 0.000 1.107 31 M CB -0.951 31.476 32.600 -0.287 0.000 1.356 31 M HN 0.481 nan 8.290 nan 0.000 0.406 32 A N -0.227 122.633 122.820 0.067 0.000 1.929 32 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 32 A C 1.981 179.343 177.584 -0.369 0.000 1.176 32 A CA 1.673 53.735 52.037 0.042 0.000 0.628 32 A CB -0.780 18.376 19.000 0.259 0.000 0.816 32 A HN 0.716 nan 8.150 nan 0.000 0.444 33 E N -1.125 118.654 120.200 -0.702 0.000 2.049 33 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 33 E C 1.639 177.711 176.600 -0.880 0.000 1.007 33 E CA 1.876 57.482 56.400 -1.325 0.000 0.809 33 E CB -0.290 28.846 29.700 -0.940 0.000 0.749 33 E HN 0.732 nan 8.360 nan 0.000 0.450 34 Y N 0.297 120.431 120.300 -0.277 0.000 2.420 34 Y HA 0.020 4.569 4.550 -0.000 0.000 0.292 34 Y C 2.357 178.188 175.900 -0.115 0.000 1.119 34 Y CA 0.613 58.584 58.100 -0.215 0.000 1.229 34 Y CB 0.185 38.534 38.460 -0.185 0.000 1.026 34 Y HN 0.036 nan 8.280 nan 0.000 0.554 35 E N -0.156 120.062 120.200 0.030 0.000 2.028 35 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 35 E C 1.845 178.448 176.600 0.006 0.000 0.984 35 E CA 1.740 58.183 56.400 0.072 0.000 0.800 35 E CB -0.239 29.524 29.700 0.105 0.000 0.758 35 E HN 0.436 nan 8.360 nan 0.000 0.448 36 S N -0.766 114.887 115.700 -0.078 0.000 2.733 36 S HA 0.091 4.561 4.470 -0.000 0.000 0.247 36 S C 0.422 174.949 174.600 -0.121 0.000 1.043 36 S CA 0.211 58.371 58.200 -0.067 0.000 1.066 36 S CB 0.125 63.301 63.200 -0.040 0.000 1.045 36 S HN 0.115 nan 8.310 nan 0.000 0.586 37 N N 1.341 119.877 118.700 -0.274 0.000 2.716 37 N HA -0.246 4.494 4.740 -0.000 0.000 0.250 37 N C -0.489 174.932 175.510 -0.149 0.000 1.033 37 N CA 0.888 53.735 53.050 -0.339 0.000 0.727 37 N CB -2.326 36.071 38.487 -0.150 0.000 0.950 37 N HN 0.579 nan 8.380 nan 0.000 0.541 38 F N -4.025 115.906 119.950 -0.032 0.000 2.988 38 F HA -0.273 4.254 4.527 -0.000 0.000 0.287 38 F C 0.734 176.574 175.800 0.066 0.000 0.781 38 F CA 0.747 58.751 58.000 0.007 0.000 1.221 38 F CB -2.013 37.020 39.000 0.056 0.000 1.392 38 F HN 0.428 nan 8.300 nan 0.000 0.425 39 N N 0.817 119.607 118.700 0.149 0.000 2.437 39 N HA 0.274 5.014 4.740 -0.000 0.000 0.259 39 N C 1.170 176.742 175.510 0.103 0.000 0.983 39 N CA 0.553 53.679 53.050 0.128 0.000 0.937 39 N CB 1.268 39.803 38.487 0.080 0.000 1.122 39 N HN 0.199 nan 8.380 nan 0.000 0.499 40 T N 1.029 115.664 114.554 0.134 0.000 2.929 40 T HA -0.136 4.214 4.350 -0.000 0.000 0.271 40 T C 0.926 175.700 174.700 0.122 0.000 1.085 40 T CA 1.239 63.406 62.100 0.111 0.000 1.125 40 T CB 0.027 68.981 68.868 0.143 0.000 0.874 40 T HN 0.455 nan 8.240 nan 0.000 0.494 41 Q N 0.833 120.701 119.800 0.113 0.000 2.220 41 Q HA 0.598 4.938 4.340 -0.000 0.000 0.205 41 Q C 0.698 176.783 176.000 0.141 0.000 0.865 41 Q CA -0.032 55.847 55.803 0.127 0.000 0.960 41 Q CB 0.281 29.073 28.738 0.090 0.000 1.097 41 Q HN 0.701 nan 8.270 nan 0.000 0.493 42 A N 0.899 123.791 122.820 0.120 0.000 2.565 42 A HA 0.272 4.592 4.320 -0.000 0.000 0.237 42 A C -0.574 177.110 177.584 0.167 0.000 1.053 42 A CA 0.412 52.515 52.037 0.110 0.000 0.755 42 A CB -0.099 18.937 19.000 0.060 0.000 0.980 42 A HN 0.368 nan 8.150 nan 0.000 0.506 43 F N 2.330 122.263 119.950 -0.028 0.000 2.596 43 F HA 0.582 5.109 4.527 -0.000 0.000 0.311 43 F C -0.829 174.921 175.800 -0.084 0.000 1.116 43 F CA -0.855 57.078 58.000 -0.111 0.000 0.957 43 F CB 1.992 40.912 39.000 -0.134 0.000 1.250 43 F HN 0.569 nan 8.300 nan 0.000 0.444 44 N N 3.520 121.602 118.700 -1.030 0.000 2.558 44 N HA 0.473 5.213 4.740 -0.000 0.000 0.285 44 N C -0.585 174.460 175.510 -0.775 0.000 1.112 44 N CA -0.153 52.525 53.050 -0.620 0.000 0.857 44 N CB 1.571 39.898 38.487 -0.268 0.000 1.376 44 N HN 0.923 nan 8.380 nan 0.000 0.526 45 G N 1.203 109.679 108.800 -0.540 0.000 2.588 45 G HA2 0.361 4.321 3.960 -0.000 0.000 0.281 45 G HA3 0.361 4.321 3.960 -0.000 0.000 0.281 45 G C -0.181 174.657 174.900 -0.104 0.000 1.236 45 G CA -0.578 44.376 45.100 -0.244 0.000 0.969 45 G HN 0.790 nan 8.290 nan 0.000 0.504 46 R N -0.779 119.705 120.500 -0.027 0.000 3.502 46 R HA -0.158 4.182 4.340 -0.000 0.000 0.266 46 R C 0.253 176.543 176.300 -0.017 0.000 1.077 46 R CA 0.536 56.632 56.100 -0.006 0.000 0.718 46 R CB -1.622 28.684 30.300 0.010 0.000 1.120 46 R HN 0.602 nan 8.270 nan 0.000 0.457 47 N N -0.151 118.533 118.700 -0.026 0.000 2.267 47 N HA -0.044 4.696 4.740 -0.000 0.000 0.226 47 N C 1.411 176.923 175.510 0.002 0.000 1.314 47 N CA 0.700 53.746 53.050 -0.006 0.000 0.887 47 N CB 0.328 38.820 38.487 0.007 0.000 1.120 47 N HN 0.257 nan 8.380 nan 0.000 0.440 48 S N 0.505 116.213 115.700 0.013 0.000 2.368 48 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 48 S C 1.223 175.826 174.600 0.005 0.000 1.030 48 S CA 1.252 59.459 58.200 0.011 0.000 0.999 48 S CB -0.559 62.652 63.200 0.018 0.000 0.844 48 S HN 0.742 nan 8.310 nan 0.000 0.459 49 N N 2.119 120.827 118.700 0.013 0.000 2.609 49 N HA 0.152 4.892 4.740 -0.000 0.000 0.190 49 N C 1.396 176.873 175.510 -0.054 0.000 1.157 49 N CA 1.143 54.188 53.050 -0.008 0.000 0.918 49 N CB -0.931 37.568 38.487 0.020 0.000 0.978 49 N HN 0.686 nan 8.380 nan 0.000 0.448 50 G N -0.292 108.486 108.800 -0.037 0.000 2.454 50 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.225 50 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.225 50 G C 0.424 175.295 174.900 -0.048 0.000 1.138 50 G CA 0.781 45.851 45.100 -0.050 0.000 0.667 50 G HN 1.033 nan 8.290 nan 0.000 0.512 51 S N 0.370 116.011 115.700 -0.099 0.000 2.639 51 S HA 0.436 4.906 4.470 -0.000 0.000 0.252 51 S C 0.436 175.096 174.600 0.100 0.000 1.413 51 S CA 1.402 59.612 58.200 0.016 0.000 0.974 51 S CB 0.739 63.958 63.200 0.032 0.000 0.899 51 S HN 1.524 nan 8.310 nan 0.000 0.562 52 S N 0.474 116.296 115.700 0.204 0.000 2.570 52 S HA 0.547 5.017 4.470 -0.000 0.000 0.286 52 S C -1.626 173.023 174.600 0.081 0.000 1.099 52 S CA -0.889 57.308 58.200 -0.006 0.000 0.913 52 S CB 1.482 64.603 63.200 -0.133 0.000 1.085 52 S HN 0.756 nan 8.310 nan 0.000 0.480 53 D N 1.087 121.383 120.400 -0.173 0.000 2.168 53 D HA 0.476 5.116 4.640 -0.000 0.000 0.246 53 D C -1.251 174.975 176.300 -0.124 0.000 1.050 53 D CA 0.043 54.056 54.000 0.022 0.000 0.857 53 D CB 0.896 41.701 40.800 0.007 0.000 1.169 53 D HN 0.367 nan 8.370 nan 0.000 0.453 54 Y N 0.254 120.681 120.300 0.211 0.000 2.391 54 Y HA 0.530 5.080 4.550 -0.000 0.000 0.341 54 Y C 1.047 177.080 175.900 0.222 0.000 0.965 54 Y CA -0.324 57.965 58.100 0.314 0.000 1.067 54 Y CB 2.180 40.936 38.460 0.494 0.000 1.199 54 Y HN 0.666 nan 8.280 nan 0.000 0.450 55 G N 1.870 110.851 108.800 0.302 0.000 2.627 55 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.214 55 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.214 55 G C 0.474 175.380 174.900 0.010 0.000 1.331 55 G CA -0.181 45.020 45.100 0.169 0.000 0.891 55 G HN 0.843 nan 8.290 nan 0.000 0.539 56 I N -0.723 119.739 120.570 -0.180 0.000 2.493 56 I HA 0.091 4.261 4.170 -0.000 0.000 0.254 56 I C 1.753 177.649 176.117 -0.369 0.000 1.160 56 I CA 1.473 62.570 61.300 -0.337 0.000 1.445 56 I CB -0.146 37.538 38.000 -0.527 0.000 1.086 56 I HN 0.350 nan 8.210 nan 0.000 0.433 57 F N 1.141 121.051 119.950 -0.065 0.000 2.641 57 F HA 0.255 4.782 4.527 -0.000 0.000 0.302 57 F C 0.729 176.619 175.800 0.151 0.000 1.098 57 F CA -0.721 57.241 58.000 -0.064 0.000 1.318 57 F CB -0.579 38.346 39.000 -0.124 0.000 1.035 57 F HN 0.019 nan 8.300 nan 0.000 0.551 58 Q N 1.120 121.062 119.800 0.238 0.000 2.439 58 Q HA -0.205 4.135 4.340 -0.000 0.000 0.325 58 Q C -0.426 175.761 176.000 0.312 0.000 1.372 58 Q CA 0.525 56.475 55.803 0.246 0.000 0.909 58 Q CB -1.833 27.031 28.738 0.211 0.000 1.167 58 Q HN 0.479 nan 8.270 nan 0.000 0.418 59 L N 1.148 122.545 121.223 0.289 0.000 2.319 59 L HA 0.228 4.568 4.340 -0.000 0.000 0.280 59 L C 1.203 178.360 176.870 0.478 0.000 1.099 59 L CA -0.089 54.927 54.840 0.293 0.000 0.828 59 L CB 0.558 42.648 42.059 0.053 0.000 1.150 59 L HN 0.210 nan 8.230 nan 0.000 0.442 60 N N 1.301 120.312 118.700 0.519 0.000 2.518 60 N HA 0.022 4.762 4.740 -0.000 0.000 0.283 60 N C 0.806 176.607 175.510 0.485 0.000 1.119 60 N CA -0.190 53.148 53.050 0.480 0.000 0.983 60 N CB 1.594 40.308 38.487 0.380 0.000 1.139 60 N HN 0.651 nan 8.380 nan 0.000 0.465 61 S N 2.258 118.223 115.700 0.442 0.000 2.607 61 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 61 S C 1.387 176.143 174.600 0.260 0.000 0.969 61 S CA 0.423 58.830 58.200 0.346 0.000 0.927 61 S CB 0.128 63.589 63.200 0.434 0.000 0.772 61 S HN 0.689 nan 8.310 nan 0.000 0.533 62 K N 0.152 120.637 120.400 0.143 0.000 2.202 62 K HA 0.233 4.553 4.320 -0.000 0.000 0.201 62 K C 1.242 177.625 176.600 -0.361 0.000 1.051 62 K CA 0.674 56.886 56.287 -0.125 0.000 0.977 62 K CB -0.062 32.303 32.500 -0.225 0.000 0.792 62 K HN 0.494 nan 8.250 nan 0.000 0.469 63 W N -1.737 119.449 121.300 -0.190 0.000 2.798 63 W HA 0.177 4.837 4.660 -0.000 0.000 0.260 63 W C 1.181 177.391 176.519 -0.515 0.000 1.165 63 W CA -0.275 56.751 57.345 -0.531 0.000 1.501 63 W CB 0.102 28.979 29.460 -0.971 0.000 1.023 63 W HN 0.033 nan 8.180 nan 0.000 0.615 64 W N -0.645 120.838 121.300 0.305 0.000 2.735 64 W HA 0.203 4.863 4.660 -0.000 0.000 0.264 64 W C 0.743 177.398 176.519 0.227 0.000 1.233 64 W CA 0.109 57.610 57.345 0.259 0.000 1.408 64 W CB -0.328 29.284 29.460 0.253 0.000 1.038 64 W HN -0.331 nan 8.180 nan 0.000 0.603 65 c N -0.638 118.176 118.600 0.356 0.000 3.080 65 c HA 0.683 5.253 4.570 -0.000 0.000 0.307 65 c C -0.333 173.774 174.090 0.030 0.000 1.311 65 c CA -1.787 54.640 56.329 0.164 0.000 1.533 65 c CB 1.153 43.730 42.510 0.111 0.000 1.970 65 c HN 0.135 nan 8.230 nan 0.000 0.467 66 K N 1.541 121.901 120.400 -0.068 0.000 2.312 66 K HA 0.470 4.790 4.320 -0.000 0.000 0.287 66 K C 0.205 176.709 176.600 -0.160 0.000 1.062 66 K CA 0.267 56.496 56.287 -0.096 0.000 0.934 66 K CB 0.812 33.256 32.500 -0.093 0.000 1.027 66 K HN 0.904 nan 8.250 nan 0.000 0.478 67 S N 2.874 118.462 115.700 -0.186 0.000 2.601 67 S HA 0.049 4.519 4.470 -0.000 0.000 0.271 67 S C 0.887 175.343 174.600 -0.240 0.000 1.305 67 S CA -0.616 57.414 58.200 -0.283 0.000 1.022 67 S CB 0.944 63.716 63.200 -0.714 0.000 0.940 67 S HN 0.883 nan 8.310 nan 0.000 0.525 68 N N 1.262 119.854 118.700 -0.180 0.000 2.573 68 N HA -0.068 4.672 4.740 -0.000 0.000 0.187 68 N C 0.721 176.163 175.510 -0.113 0.000 1.107 68 N CA 1.112 54.089 53.050 -0.122 0.000 0.918 68 N CB 0.032 38.474 38.487 -0.075 0.000 0.966 68 N HN 0.713 nan 8.380 nan 0.000 0.448 69 S N -1.707 113.888 115.700 -0.176 0.000 2.820 69 S HA 0.073 4.543 4.470 -0.000 0.000 0.265 69 S C -0.036 174.550 174.600 -0.022 0.000 1.043 69 S CA -0.770 57.383 58.200 -0.078 0.000 1.245 69 S CB 0.142 63.339 63.200 -0.006 0.000 1.187 69 S HN 0.386 nan 8.310 nan 0.000 0.673 70 H N 0.367 119.439 119.070 0.003 0.000 3.037 70 H HA 0.678 5.234 4.556 -0.000 0.000 0.355 70 H C -0.703 174.603 175.328 -0.037 0.000 1.263 70 H CA -0.312 55.726 56.048 -0.016 0.000 1.129 70 H CB 0.986 30.741 29.762 -0.011 0.000 1.861 70 H HN 0.171 nan 8.280 nan 0.000 0.546 71 S N 1.324 117.097 115.700 0.121 0.000 2.589 71 S HA 0.371 4.841 4.470 -0.000 0.000 0.265 71 S C 0.197 174.826 174.600 0.047 0.000 1.342 71 S CA 0.009 58.226 58.200 0.029 0.000 1.005 71 S CB 1.240 64.428 63.200 -0.020 0.000 0.909 71 S HN 0.779 nan 8.310 nan 0.000 0.555 72 S N -0.320 115.351 115.700 -0.049 0.000 2.542 72 S HA 0.592 5.062 4.470 -0.000 0.000 0.276 72 S C 0.476 174.994 174.600 -0.137 0.000 1.148 72 S CA -0.203 57.938 58.200 -0.099 0.000 0.886 72 S CB 0.885 64.070 63.200 -0.025 0.000 1.109 72 S HN 1.382 nan 8.310 nan 0.000 0.458 73 A N 3.216 125.901 122.820 -0.225 0.000 1.969 73 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 73 A C 1.056 178.626 177.584 -0.023 0.000 1.169 73 A CA 1.640 53.596 52.037 -0.136 0.000 0.635 73 A CB -0.973 17.949 19.000 -0.130 0.000 0.810 73 A HN 1.628 nan 8.150 nan 0.000 0.445 74 N N -2.312 116.390 118.700 0.003 0.000 2.714 74 N HA -0.213 4.527 4.740 -0.000 0.000 0.253 74 N C 0.578 176.155 175.510 0.112 0.000 1.024 74 N CA 1.196 54.284 53.050 0.063 0.000 0.726 74 N CB -1.426 37.072 38.487 0.019 0.000 0.908 74 N HN 0.587 nan 8.380 nan 0.000 0.542 75 A N -0.728 122.187 122.820 0.157 0.000 2.015 75 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 75 A C 2.232 179.997 177.584 0.302 0.000 1.163 75 A CA 1.424 53.587 52.037 0.210 0.000 0.646 75 A CB -0.337 18.756 19.000 0.155 0.000 0.806 75 A HN 0.677 nan 8.150 nan 0.000 0.448 76 c N -0.097 118.720 118.600 0.361 0.000 2.626 76 c HA 0.234 4.804 4.570 -0.000 0.000 0.266 76 c C 0.757 174.956 174.090 0.182 0.000 1.317 76 c CA -0.306 56.202 56.329 0.299 0.000 1.716 76 c CB -1.881 40.868 42.510 0.397 0.000 1.819 76 c HN 0.691 nan 8.230 nan 0.000 0.578 77 N N 0.980 119.759 118.700 0.132 0.000 2.708 77 N HA -0.175 4.565 4.740 -0.000 0.000 0.255 77 N C -0.706 174.818 175.510 0.022 0.000 1.046 77 N CA 0.760 53.849 53.050 0.065 0.000 0.715 77 N CB -0.765 37.759 38.487 0.061 0.000 0.895 77 N HN 0.660 nan 8.380 nan 0.000 0.545 78 I N 0.101 120.661 120.570 -0.016 0.000 2.752 78 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 78 I C -0.785 175.215 176.117 -0.195 0.000 1.507 78 I CA -0.630 60.605 61.300 -0.109 0.000 1.038 78 I CB 1.695 39.617 38.000 -0.129 0.000 1.390 78 I HN -0.072 nan 8.210 nan 0.000 0.435 79 M N 5.050 124.516 119.600 -0.224 0.000 2.239 79 M HA 0.094 4.574 4.480 -0.000 0.000 0.348 79 M C 1.064 177.093 176.300 -0.453 0.000 1.239 79 M CA 0.358 55.501 55.300 -0.262 0.000 1.114 79 M CB 0.780 33.266 32.600 -0.191 0.000 1.641 79 M HN 0.833 nan 8.290 nan 0.000 0.453 80 c N 1.017 119.328 118.600 -0.482 0.000 2.413 80 c HA -0.153 4.417 4.570 -0.000 0.000 0.277 80 c C 2.684 176.432 174.090 -0.571 0.000 1.265 80 c CA 1.415 57.316 56.329 -0.714 0.000 1.752 80 c CB -1.235 40.587 42.510 -1.146 0.000 1.998 80 c HN 1.006 nan 8.230 nan 0.000 0.489 81 S N 0.965 116.456 115.700 -0.348 0.000 2.440 81 S HA -0.187 4.283 4.470 -0.000 0.000 0.240 81 S C 1.577 176.130 174.600 -0.078 0.000 1.014 81 S CA 1.281 59.419 58.200 -0.102 0.000 0.980 81 S CB -0.409 62.751 63.200 -0.067 0.000 0.775 81 S HN 0.622 nan 8.310 nan 0.000 0.499 82 K N 0.239 120.508 120.400 -0.220 0.000 2.365 82 K HA 0.111 4.431 4.320 -0.000 0.000 0.199 82 K C 0.997 177.600 176.600 0.006 0.000 1.045 82 K CA 0.492 56.689 56.287 -0.151 0.000 0.962 82 K CB -0.391 31.970 32.500 -0.231 0.000 0.759 82 K HN 0.482 nan 8.250 nan 0.000 0.469 83 F N 0.691 120.683 119.950 0.069 0.000 2.748 83 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 83 F C 1.674 177.560 175.800 0.143 0.000 1.154 83 F CA 0.427 58.497 58.000 0.117 0.000 1.446 83 F CB -0.443 38.664 39.000 0.178 0.000 1.112 83 F HN -0.114 nan 8.300 nan 0.000 0.584 84 L N -1.316 120.088 121.223 0.302 0.000 2.628 84 L HA 0.146 4.486 4.340 -0.000 0.000 0.229 84 L C 0.379 177.337 176.870 0.148 0.000 1.137 84 L CA -0.096 54.886 54.840 0.236 0.000 0.909 84 L CB -0.297 41.904 42.059 0.236 0.000 1.137 84 L HN -0.154 nan 8.230 nan 0.000 0.470 85 D N 0.427 120.908 120.400 0.134 0.000 2.377 85 D HA -0.004 4.636 4.640 -0.000 0.000 0.245 85 D C 0.422 176.779 176.300 0.095 0.000 1.196 85 D CA -0.092 53.962 54.000 0.091 0.000 0.962 85 D CB 1.491 42.336 40.800 0.074 0.000 1.127 85 D HN -0.059 nan 8.370 nan 0.000 0.471 86 D N -0.247 120.190 120.400 0.061 0.000 2.144 86 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 86 D C 0.654 177.006 176.300 0.087 0.000 0.978 86 D CA 0.865 54.893 54.000 0.047 0.000 0.833 86 D CB -0.062 40.733 40.800 -0.008 0.000 0.961 86 D HN 0.236 nan 8.370 nan 0.000 0.470 87 N N 1.049 119.796 118.700 0.079 0.000 2.420 87 N HA 0.008 4.748 4.740 -0.000 0.000 0.262 87 N C 0.587 176.166 175.510 0.116 0.000 1.144 87 N CA -0.072 53.033 53.050 0.092 0.000 0.952 87 N CB 0.377 38.901 38.487 0.061 0.000 1.081 87 N HN 0.163 nan 8.380 nan 0.000 0.480 88 I N -0.269 120.378 120.570 0.128 0.000 3.855 88 I HA 0.256 4.426 4.170 -0.000 0.000 0.327 88 I C 0.275 176.428 176.117 0.060 0.000 1.359 88 I CA -0.270 61.075 61.300 0.074 0.000 1.142 88 I CB 0.163 38.145 38.000 -0.031 0.000 1.041 88 I HN 0.101 nan 8.210 nan 0.000 0.403 89 D N 2.317 122.757 120.400 0.066 0.000 2.123 89 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 89 D C 1.568 177.910 176.300 0.071 0.000 0.992 89 D CA 1.502 55.529 54.000 0.044 0.000 0.833 89 D CB -0.033 40.788 40.800 0.034 0.000 0.954 89 D HN 0.439 nan 8.370 nan 0.000 0.455 90 D N 0.527 121.007 120.400 0.133 0.000 2.097 90 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 90 D C 1.527 178.018 176.300 0.318 0.000 0.984 90 D CA 0.918 55.051 54.000 0.222 0.000 0.826 90 D CB -0.383 40.573 40.800 0.261 0.000 0.973 90 D HN 0.221 nan 8.370 nan 0.000 0.460 91 D N 0.367 120.926 120.400 0.265 0.000 2.104 91 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 91 D C 2.149 178.529 176.300 0.134 0.000 0.994 91 D CA 0.602 54.627 54.000 0.041 0.000 0.830 91 D CB -0.270 40.467 40.800 -0.105 0.000 0.959 91 D HN 0.250 nan 8.370 nan 0.000 0.452 92 I N 0.809 121.449 120.570 0.117 0.000 2.226 92 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 92 I C 2.404 178.402 176.117 -0.198 0.000 1.100 92 I CA 1.027 62.294 61.300 -0.055 0.000 1.374 92 I CB -0.239 37.696 38.000 -0.109 0.000 1.057 92 I HN -0.006 nan 8.210 nan 0.000 0.413 93 A N -0.464 122.302 122.820 -0.090 0.000 1.933 93 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 93 A C 2.507 180.051 177.584 -0.066 0.000 1.175 93 A CA 1.935 53.918 52.037 -0.090 0.000 0.628 93 A CB -1.294 17.706 19.000 0.001 0.000 0.814 93 A HN 0.618 nan 8.150 nan 0.000 0.444 94 c N -0.897 117.710 118.600 0.012 0.000 2.457 94 c HA 0.217 4.787 4.570 -0.000 0.000 0.278 94 c C 3.143 177.150 174.090 -0.139 0.000 1.309 94 c CA 0.994 57.342 56.329 0.033 0.000 1.735 94 c CB -1.261 41.369 42.510 0.199 0.000 1.992 94 c HN 0.665 nan 8.230 nan 0.000 0.493 95 A N 0.263 122.970 122.820 -0.187 0.000 1.930 95 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 95 A C 2.200 179.638 177.584 -0.244 0.000 1.175 95 A CA 1.692 53.594 52.037 -0.225 0.000 0.627 95 A CB -0.574 18.064 19.000 -0.604 0.000 0.815 95 A HN 0.743 nan 8.150 nan 0.000 0.443 96 K N -0.810 119.348 120.400 -0.404 0.000 2.063 96 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 96 K C 2.341 178.913 176.600 -0.047 0.000 1.048 96 K CA 1.698 57.746 56.287 -0.399 0.000 0.928 96 K CB -0.134 31.973 32.500 -0.655 0.000 0.713 96 K HN 0.379 nan 8.250 nan 0.000 0.442 97 R N 1.140 121.587 120.500 -0.087 0.000 2.066 97 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 97 R C 1.897 178.089 176.300 -0.179 0.000 1.131 97 R CA 1.394 57.471 56.100 -0.037 0.000 0.955 97 R CB -0.790 29.542 30.300 0.053 0.000 0.851 97 R HN -0.048 nan 8.270 nan 0.000 0.432 98 V N 0.079 119.688 119.914 -0.509 0.000 2.324 98 V HA -0.222 3.897 4.120 -0.000 0.000 0.250 98 V C 2.261 178.099 176.094 -0.427 0.000 1.060 98 V CA 1.925 63.661 62.300 -0.940 0.000 1.042 98 V CB -0.608 30.496 31.823 -1.197 0.000 0.650 98 V HN 0.316 nan 8.190 nan 0.000 0.450 99 V N -0.440 119.383 119.914 -0.152 0.000 2.970 99 V HA -0.144 3.976 4.120 -0.000 0.000 0.260 99 V C 2.203 178.217 176.094 -0.133 0.000 1.100 99 V CA 1.678 63.959 62.300 -0.033 0.000 1.122 99 V CB -0.437 31.575 31.823 0.314 0.000 0.721 99 V HN 0.575 nan 8.190 nan 0.000 0.483 100 K N -0.151 120.107 120.400 -0.235 0.000 2.486 100 K HA 0.024 4.344 4.320 -0.000 0.000 0.194 100 K C 0.402 176.973 176.600 -0.048 0.000 1.033 100 K CA 0.030 56.124 56.287 -0.322 0.000 1.004 100 K CB -0.065 32.300 32.500 -0.225 0.000 0.798 100 K HN 0.450 nan 8.250 nan 0.000 0.495 101 D N 1.091 121.482 120.400 -0.014 0.000 2.400 101 D HA -0.015 4.625 4.640 -0.000 0.000 0.238 101 D C -1.525 174.791 176.300 0.027 0.000 1.157 101 D CA -1.498 52.516 54.000 0.024 0.000 0.889 101 D CB 0.630 41.462 40.800 0.053 0.000 1.199 101 D HN -0.180 nan 8.370 nan 0.000 0.436 102 P HA -0.205 nan 4.420 nan 0.000 0.218 102 P C 0.789 178.104 177.300 0.024 0.000 1.152 102 P CA 1.260 64.371 63.100 0.018 0.000 0.857 102 P CB 0.199 31.890 31.700 -0.014 0.000 0.787 103 N N -1.491 117.204 118.700 -0.008 0.000 2.412 103 N HA 0.015 4.755 4.740 -0.000 0.000 0.184 103 N C 1.206 176.715 175.510 -0.000 0.000 1.101 103 N CA 0.919 53.965 53.050 -0.007 0.000 0.881 103 N CB 0.161 38.623 38.487 -0.041 0.000 0.969 103 N HN 0.099 nan 8.380 nan 0.000 0.459 104 G N 1.691 110.495 108.800 0.007 0.000 2.566 104 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.280 104 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.280 104 G C 0.757 175.521 174.900 -0.226 0.000 1.225 104 G CA 0.245 45.374 45.100 0.048 0.000 0.966 104 G HN 0.227 nan 8.290 nan 0.000 0.560 105 M N 0.662 119.919 119.600 -0.572 0.000 2.632 105 M HA -0.018 4.462 4.480 -0.000 0.000 0.256 105 M C 2.528 178.550 176.300 -0.464 0.000 1.080 105 M CA 1.473 56.224 55.300 -0.916 0.000 1.084 105 M CB -0.268 30.937 32.600 -2.325 0.000 1.439 105 M HN 0.406 nan 8.290 nan 0.000 0.509 106 S N 0.868 116.490 115.700 -0.129 0.000 2.507 106 S HA -0.034 4.436 4.470 -0.000 0.000 0.235 106 S C 1.998 176.599 174.600 0.003 0.000 0.988 106 S CA 0.850 59.139 58.200 0.148 0.000 0.944 106 S CB -0.239 63.066 63.200 0.174 0.000 0.762 106 S HN 0.597 nan 8.310 nan 0.000 0.526 107 A N 0.765 123.451 122.820 -0.222 0.000 2.032 107 A HA -0.119 4.201 4.320 -0.000 0.000 0.221 107 A C 0.639 177.952 177.584 -0.450 0.000 1.165 107 A CA 0.742 52.524 52.037 -0.426 0.000 0.645 107 A CB -0.254 18.301 19.000 -0.742 0.000 0.807 107 A HN 0.624 nan 8.150 nan 0.000 0.453 108 W N 0.021 121.301 121.300 -0.032 0.000 2.288 108 W HA 0.404 5.064 4.660 -0.000 0.000 0.325 108 W C 0.647 177.253 176.519 0.145 0.000 1.019 108 W CA -0.976 56.395 57.345 0.043 0.000 1.403 108 W CB 0.866 30.325 29.460 -0.001 0.000 1.226 108 W HN -0.027 nan 8.180 nan 0.000 0.391 109 V N 3.698 123.769 119.914 0.261 0.000 2.392 109 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 109 V C 2.291 178.514 176.094 0.215 0.000 1.059 109 V CA 2.678 65.096 62.300 0.196 0.000 1.051 109 V CB -0.768 31.128 31.823 0.121 0.000 0.658 109 V HN 0.657 nan 8.190 nan 0.000 0.455 110 A N -1.321 121.667 122.820 0.280 0.000 2.019 110 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 110 A C 1.934 179.684 177.584 0.276 0.000 1.164 110 A CA 1.728 53.947 52.037 0.302 0.000 0.644 110 A CB -0.800 18.385 19.000 0.308 0.000 0.805 110 A HN 0.788 nan 8.150 nan 0.000 0.449 111 W N 0.439 121.808 121.300 0.116 0.000 2.409 111 W HA -0.120 4.540 4.660 -0.000 0.000 0.299 111 W C 1.751 178.251 176.519 -0.032 0.000 1.203 111 W CA 1.875 59.231 57.345 0.018 0.000 1.298 111 W CB -0.110 29.342 29.460 -0.012 0.000 1.127 111 W HN 0.080 nan 8.180 nan 0.000 0.528 112 V N 1.389 121.371 119.914 0.114 0.000 2.407 112 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 112 V C 2.135 178.036 176.094 -0.323 0.000 1.055 112 V CA 2.351 64.543 62.300 -0.180 0.000 1.049 112 V CB -0.900 30.954 31.823 0.052 0.000 0.662 112 V HN 0.144 nan 8.190 nan 0.000 0.455 113 K N -1.201 119.047 120.400 -0.254 0.000 2.103 113 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 113 K C 1.886 178.057 176.600 -0.714 0.000 1.052 113 K CA 1.110 57.128 56.287 -0.448 0.000 0.945 113 K CB -0.050 32.184 32.500 -0.444 0.000 0.722 113 K HN 0.565 nan 8.250 nan 0.000 0.443 114 H N -2.501 116.295 119.070 -0.458 0.000 3.170 114 H HA 0.220 4.776 4.556 -0.000 0.000 0.264 114 H C 1.058 175.983 175.328 -0.672 0.000 1.113 114 H CA 0.160 55.784 56.048 -0.708 0.000 1.194 114 H CB 0.807 29.755 29.762 -1.358 0.000 1.553 114 H HN 0.157 nan 8.280 nan 0.000 0.538 115 c N -0.420 117.835 118.600 -0.575 0.000 2.854 115 c HA 0.083 4.653 4.570 -0.000 0.000 0.524 115 c C 2.643 176.285 174.090 -0.748 0.000 1.332 115 c CA -0.158 55.812 56.329 -0.599 0.000 2.553 115 c CB 0.706 42.858 42.510 -0.597 0.000 3.360 115 c HN 0.377 nan 8.230 nan 0.000 0.541 116 K N 1.538 121.218 120.400 -1.201 0.000 2.044 116 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 116 K C 1.604 177.924 176.600 -0.467 0.000 1.049 116 K CA 2.199 57.867 56.287 -1.031 0.000 0.927 116 K CB -0.481 31.299 32.500 -1.200 0.000 0.713 116 K HN 0.527 nan 8.250 nan 0.000 0.443 117 G N 0.845 109.415 108.800 -0.384 0.000 3.189 117 G HA2 0.059 4.019 3.960 -0.000 0.000 0.225 117 G HA3 0.059 4.019 3.960 -0.000 0.000 0.225 117 G C -0.313 174.477 174.900 -0.183 0.000 1.159 117 G CA -0.360 44.599 45.100 -0.235 0.000 0.763 117 G HN 0.123 nan 8.290 nan 0.000 0.549 118 K N 1.106 121.382 120.400 -0.206 0.000 2.185 118 K HA 0.160 4.480 4.320 -0.000 0.000 0.271 118 K C -1.043 175.502 176.600 -0.092 0.000 1.013 118 K CA -0.617 55.585 56.287 -0.142 0.000 0.943 118 K CB 1.427 33.831 32.500 -0.160 0.000 0.998 118 K HN -0.042 nan 8.250 nan 0.000 0.468 119 D N 3.146 123.517 120.400 -0.047 0.000 2.336 119 D HA 0.055 4.695 4.640 -0.000 0.000 0.249 119 D C 0.145 176.453 176.300 0.013 0.000 1.213 119 D CA -0.035 53.957 54.000 -0.012 0.000 0.870 119 D CB 0.509 41.309 40.800 0.001 0.000 1.076 119 D HN 0.383 nan 8.370 nan 0.000 0.483 120 L N 3.128 124.365 121.223 0.023 0.000 2.741 120 L HA 0.002 4.342 4.340 -0.000 0.000 0.237 120 L C 2.156 179.106 176.870 0.133 0.000 1.178 120 L CA -0.101 54.781 54.840 0.070 0.000 0.973 120 L CB -0.006 42.063 42.059 0.017 0.000 1.255 120 L HN 0.358 nan 8.230 nan 0.000 0.498 121 S N -0.171 115.585 115.700 0.093 0.000 2.402 121 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 121 S C 1.615 176.278 174.600 0.105 0.000 1.030 121 S CA 0.988 59.240 58.200 0.088 0.000 1.003 121 S CB -0.093 63.141 63.200 0.058 0.000 0.813 121 S HN 0.312 nan 8.310 nan 0.000 0.477 122 K N -0.310 120.162 120.400 0.121 0.000 2.387 122 K HA 0.265 4.585 4.320 -0.000 0.000 0.203 122 K C 0.991 177.673 176.600 0.137 0.000 1.030 122 K CA -0.106 56.244 56.287 0.105 0.000 1.099 122 K CB -0.339 32.208 32.500 0.078 0.000 0.863 122 K HN 0.519 nan 8.250 nan 0.000 0.529 123 Y N 1.406 121.746 120.300 0.066 0.000 2.207 123 Y HA -0.112 4.438 4.550 -0.000 0.000 0.287 123 Y C 1.248 177.195 175.900 0.079 0.000 1.156 123 Y CA 1.554 59.705 58.100 0.083 0.000 1.182 123 Y CB 0.088 38.611 38.460 0.105 0.000 0.979 123 Y HN -0.061 nan 8.280 nan 0.000 0.521 124 L N -0.522 120.723 121.223 0.037 0.000 2.857 124 L HA 0.309 4.649 4.340 -0.000 0.000 0.249 124 L C 2.134 178.997 176.870 -0.012 0.000 1.172 124 L CA 0.344 55.163 54.840 -0.036 0.000 0.980 124 L CB -0.312 41.780 42.059 0.056 0.000 1.299 124 L HN 0.177 nan 8.230 nan 0.000 0.535 125 A N 0.668 123.491 122.820 0.004 0.000 1.978 125 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 125 A C 2.433 180.012 177.584 -0.008 0.000 1.170 125 A CA 2.052 54.094 52.037 0.010 0.000 0.636 125 A CB -0.382 18.631 19.000 0.021 0.000 0.810 125 A HN 0.508 nan 8.150 nan 0.000 0.448 126 S N -1.598 114.084 115.700 -0.029 0.000 2.555 126 S HA 0.002 4.472 4.470 -0.000 0.000 0.230 126 S C 0.649 175.229 174.600 -0.033 0.000 0.978 126 S CA 0.341 58.522 58.200 -0.031 0.000 0.934 126 S CB -1.209 61.965 63.200 -0.042 0.000 0.766 126 S HN 0.465 nan 8.310 nan 0.000 0.533 127 c N 3.341 121.921 118.600 -0.034 0.000 2.452 127 c HA 0.466 5.036 4.570 -0.000 0.000 0.379 127 c C 0.395 174.477 174.090 -0.014 0.000 1.275 127 c CA -1.157 55.153 56.329 -0.032 0.000 2.056 127 c CB -0.193 42.296 42.510 -0.034 0.000 2.506 127 c HN 0.474 nan 8.230 nan 0.000 0.560 128 N N 3.355 122.047 118.700 -0.013 0.000 2.420 128 N HA 0.541 5.281 4.740 -0.000 0.000 0.249 128 N C -0.598 174.911 175.510 -0.001 0.000 1.033 128 N CA 0.070 53.117 53.050 -0.005 0.000 0.944 128 N CB 0.800 39.283 38.487 -0.007 0.000 1.113 128 N HN 0.568 nan 8.380 nan 0.000 0.502 129 L N 0.000 121.226 121.223 0.006 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.846 54.840 0.011 0.000 0.813 129 L CB 0.000 42.070 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502