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_T DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN XXYEFGYQMH 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 0.000 174.026 174.090 -0.107 0.000 1.270 1 c CA 0.000 56.139 56.329 -0.317 0.000 1.963 1 c CB 0.000 42.005 42.510 -0.842 0.000 2.134 2 E N 0.118 120.291 120.200 -0.045 0.000 4.126 2 E HA 0.544 4.895 4.350 0.000 0.000 0.314 2 E C -0.192 176.589 176.600 0.302 0.000 1.438 2 E CA -0.053 56.409 56.400 0.103 0.000 1.682 2 E CB -0.119 29.631 29.700 0.084 0.000 1.454 2 E HN 0.734 nan 8.360 nan 0.000 0.810 3 E N 1.207 121.560 120.200 0.256 0.000 2.384 3 E HA 0.280 4.630 4.350 0.000 0.000 0.266 3 E C -2.178 174.645 176.600 0.371 0.000 1.012 3 E CA -1.442 55.114 56.400 0.259 0.000 0.901 3 E CB 0.515 30.295 29.700 0.134 0.000 0.967 3 E HN 0.263 nan 8.360 nan 0.000 0.435 4 P HA 0.081 nan 4.420 nan 0.000 0.268 4 P C -2.393 174.896 177.300 -0.017 0.000 1.205 4 P CA -0.948 61.959 63.100 -0.323 0.000 0.771 4 P CB -0.081 31.299 31.700 -0.533 0.000 0.858 5 P HA 0.008 nan 4.420 nan 0.000 0.266 5 P C -0.098 177.223 177.300 0.035 0.000 1.193 5 P CA 0.260 63.366 63.100 0.009 0.000 0.770 5 P CB 0.036 31.721 31.700 -0.025 0.000 0.836 6 T N -0.509 113.954 114.554 -0.152 0.000 2.928 6 T HA 0.711 5.061 4.350 0.000 0.000 0.284 6 T C -0.473 173.992 174.700 -0.393 0.000 1.008 6 T CA -0.419 61.631 62.100 -0.084 0.000 1.057 6 T CB 0.470 69.304 68.868 -0.057 0.000 1.018 6 T HN 0.131 nan 8.240 nan 0.000 0.493 7 F N -1.254 118.612 119.950 -0.141 0.000 2.675 7 F HA 0.638 5.165 4.527 0.000 0.000 0.324 7 F C 1.585 177.287 175.800 -0.164 0.000 1.106 7 F CA -0.789 57.097 58.000 -0.189 0.000 0.970 7 F CB 1.066 39.880 39.000 -0.310 0.000 1.385 7 F HN 0.722 nan 8.300 nan 0.000 0.489 8 E N -0.023 120.193 120.200 0.026 0.000 2.276 8 E HA 0.352 4.702 4.350 0.000 0.000 0.193 8 E C 1.208 177.663 176.600 -0.241 0.000 0.983 8 E CA 1.038 57.399 56.400 -0.065 0.000 0.861 8 E CB -0.019 29.659 29.700 -0.038 0.000 0.817 8 E HN 0.626 nan 8.360 nan 0.000 0.485 9 A N -0.272 122.336 122.820 -0.353 0.000 2.259 9 A HA 0.548 4.868 4.320 0.000 0.000 0.213 9 A C 1.150 178.436 177.584 -0.497 0.000 1.209 9 A CA 0.747 52.299 52.037 -0.809 0.000 0.910 9 A CB -0.018 18.541 19.000 -0.736 0.000 0.946 9 A HN 0.585 nan 8.150 nan 0.000 0.497 10 M N -0.251 119.179 119.600 -0.283 0.000 2.518 10 M HA 0.705 5.185 4.480 0.000 0.000 0.300 10 M C -1.023 175.246 176.300 -0.051 0.000 1.175 10 M CA -0.721 54.465 55.300 -0.191 0.000 0.890 10 M CB 1.834 34.246 32.600 -0.314 0.000 1.710 10 M HN 0.230 nan 8.290 nan 0.000 0.453 11 E N 1.763 121.999 120.200 0.061 0.000 2.447 11 E HA 0.731 5.081 4.350 0.000 0.000 0.251 11 E C -1.603 175.151 176.600 0.255 0.000 0.910 11 E CA -1.116 55.376 56.400 0.152 0.000 0.841 11 E CB 1.806 31.547 29.700 0.069 0.000 1.403 11 E HN 0.633 nan 8.360 nan 0.000 0.400 12 L N 1.332 122.622 121.223 0.112 0.000 2.289 12 L HA 0.407 4.747 4.340 0.000 0.000 0.285 12 L C -0.768 176.040 176.870 -0.104 0.000 1.049 12 L CA -0.459 54.332 54.840 -0.082 0.000 0.804 12 L CB 1.008 42.990 42.059 -0.128 0.000 1.195 12 L HN 0.488 nan 8.230 nan 0.000 0.428 13 I N 5.765 126.231 120.570 -0.173 0.000 2.416 13 I HA 0.515 4.685 4.170 0.000 0.000 0.288 13 I C 1.064 177.105 176.117 -0.126 0.000 1.051 13 I CA 0.267 61.489 61.300 -0.130 0.000 1.375 13 I CB 0.129 38.041 38.000 -0.147 0.000 1.407 13 I HN 0.856 nan 8.210 nan 0.000 0.516 14 G N 3.484 112.235 108.800 -0.082 0.000 2.760 14 G HA2 -0.090 3.870 3.960 0.000 0.000 0.246 14 G HA3 -0.090 3.870 3.960 0.000 0.000 0.246 14 G C -0.254 174.612 174.900 -0.057 0.000 1.359 14 G CA -0.297 44.763 45.100 -0.066 0.000 0.861 14 G HN 0.877 nan 8.290 nan 0.000 0.541 15 K N 0.521 120.897 120.400 -0.041 0.000 2.326 15 K HA 0.667 4.987 4.320 0.000 0.000 0.275 15 K C -1.504 175.078 176.600 -0.030 0.000 1.018 15 K CA -0.206 56.065 56.287 -0.027 0.000 0.962 15 K CB -0.315 32.176 32.500 -0.015 0.000 0.953 15 K HN 0.801 nan 8.250 nan 0.000 0.475 16 P HA 0.282 nan 4.420 nan 0.000 0.282 16 P C -0.864 176.445 177.300 0.014 0.000 1.262 16 P CA -0.408 62.687 63.100 -0.009 0.000 0.773 16 P CB 0.827 32.528 31.700 0.001 0.000 0.879 17 K N 4.153 124.573 120.400 0.034 0.000 2.159 17 K HA 0.319 4.639 4.320 0.000 0.000 0.266 17 K C -1.650 174.994 176.600 0.073 0.000 0.975 17 K CA -1.889 54.429 56.287 0.051 0.000 0.865 17 K CB 0.927 33.464 32.500 0.061 0.000 1.087 17 K HN 0.189 nan 8.250 nan 0.000 0.446 18 P HA -0.083 nan 4.420 nan 0.000 0.217 18 P C -0.738 176.596 177.300 0.058 0.000 1.151 18 P CA 1.093 64.224 63.100 0.053 0.000 0.828 18 P CB 0.131 31.851 31.700 0.033 0.000 0.788 19 Y N -3.248 117.083 120.300 0.052 0.000 2.386 19 Y HA 0.630 5.180 4.550 0.000 0.000 0.334 19 Y C -0.674 175.255 175.900 0.049 0.000 1.002 19 Y CA -1.922 56.200 58.100 0.036 0.000 1.068 19 Y CB 0.030 38.496 38.460 0.010 0.000 1.203 19 Y HN 0.069 nan 8.280 nan 0.000 0.443 20 Y N 1.310 121.640 120.300 0.049 0.000 2.457 20 Y HA 0.799 5.349 4.550 0.000 0.000 0.333 20 Y C 0.059 175.945 175.900 -0.023 0.000 1.119 20 Y CA -1.054 57.086 58.100 0.066 0.000 1.143 20 Y CB 1.090 39.682 38.460 0.221 0.000 1.230 20 Y HN 1.020 nan 8.280 nan 0.000 0.469 21 E N 0.863 121.064 120.200 0.001 0.000 2.446 21 E HA 0.606 4.956 4.350 0.000 0.000 0.251 21 E C -1.456 175.123 176.600 -0.036 0.000 1.087 21 E CA -0.613 55.771 56.400 -0.027 0.000 0.937 21 E CB 1.522 31.219 29.700 -0.005 0.000 1.254 21 E HN 0.530 nan 8.360 nan 0.000 0.479 22 I N 0.677 121.227 120.570 -0.035 0.000 2.322 22 I HA 0.348 4.518 4.170 0.000 0.000 0.292 22 I C 0.892 177.012 176.117 0.004 0.000 1.060 22 I CA 0.827 62.110 61.300 -0.029 0.000 1.309 22 I CB 0.823 38.802 38.000 -0.036 0.000 1.415 22 I HN 0.857 nan 8.210 nan 0.000 0.492 23 G N 3.897 112.715 108.800 0.030 0.000 2.205 23 G HA2 -0.173 3.787 3.960 0.000 0.000 0.180 23 G HA3 -0.173 3.787 3.960 0.000 0.000 0.180 23 G C 0.146 175.087 174.900 0.067 0.000 1.004 23 G CA -0.685 44.439 45.100 0.040 0.000 0.670 23 G HN 0.521 nan 8.290 nan 0.000 0.496 24 E N 1.475 121.733 120.200 0.097 0.000 2.001 24 E HA 0.532 4.882 4.350 0.000 0.000 0.279 24 E C 0.710 177.430 176.600 0.200 0.000 1.045 24 E CA -0.085 56.394 56.400 0.130 0.000 0.833 24 E CB 0.417 30.198 29.700 0.135 0.000 1.077 24 E HN 0.555 nan 8.360 nan 0.000 0.397 25 R N 2.688 123.288 120.500 0.167 0.000 2.205 25 R HA 0.245 4.585 4.340 0.000 0.000 0.342 25 R C -0.411 175.951 176.300 0.104 0.000 1.058 25 R CA -0.392 55.832 56.100 0.208 0.000 0.904 25 R CB 0.712 31.182 30.300 0.283 0.000 1.089 25 R HN 0.334 nan 8.270 nan 0.000 0.471 26 V N 3.436 123.334 119.914 -0.027 0.000 2.509 26 V HA 0.339 4.459 4.120 0.000 0.000 0.284 26 V C -0.682 175.185 176.094 -0.378 0.000 1.047 26 V CA -0.593 61.566 62.300 -0.236 0.000 0.952 26 V CB 1.622 33.212 31.823 -0.388 0.000 0.988 26 V HN 0.952 nan 8.190 nan 0.000 0.469 27 D N 4.547 124.695 120.400 -0.421 0.000 2.217 27 D HA 0.411 5.051 4.640 0.000 0.000 0.248 27 D C -1.154 174.835 176.300 -0.517 0.000 1.008 27 D CA 0.189 53.929 54.000 -0.435 0.000 0.914 27 D CB 1.810 42.382 40.800 -0.381 0.000 1.182 27 D HN 0.530 nan 8.370 nan 0.000 0.451 28 Y N 0.016 120.175 120.300 -0.235 0.000 2.549 28 Y HA 0.323 4.873 4.550 0.000 0.000 0.339 28 Y C 0.615 176.402 175.900 -0.189 0.000 1.053 28 Y CA -0.899 57.078 58.100 -0.205 0.000 1.105 28 Y CB 2.004 40.317 38.460 -0.246 0.000 1.258 28 Y HN 0.177 nan 8.280 nan 0.000 0.478 29 K N 0.017 120.439 120.400 0.037 0.000 2.395 29 K HA 0.740 5.061 4.320 0.000 0.000 0.247 29 K C -1.525 175.079 176.600 0.007 0.000 0.973 29 K CA -0.723 55.556 56.287 -0.013 0.000 0.828 29 K CB 1.446 33.930 32.500 -0.026 0.000 1.272 29 K HN 0.614 nan 8.250 nan 0.000 0.439 30 c N 2.247 120.861 118.600 0.023 0.000 2.644 30 c HA 0.198 4.768 4.570 0.000 0.000 0.417 30 c C 0.284 174.414 174.090 0.067 0.000 1.304 30 c CA -0.447 55.907 56.329 0.042 0.000 2.035 30 c CB -0.434 42.161 42.510 0.142 0.000 2.673 30 c HN 0.749 nan 8.230 nan 0.000 0.602 31 K N 1.735 122.156 120.400 0.035 0.000 2.276 31 K HA 0.104 4.424 4.320 0.000 0.000 0.259 31 K C 0.377 177.098 176.600 0.202 0.000 1.001 31 K CA -0.207 56.133 56.287 0.087 0.000 0.927 31 K CB 0.435 32.958 32.500 0.039 0.000 0.969 31 K HN 0.600 nan 8.250 nan 0.000 0.490 32 K N 0.833 121.319 120.400 0.143 0.000 2.530 32 K HA -0.162 4.158 4.320 0.000 0.000 0.280 32 K C 0.596 177.293 176.600 0.163 0.000 1.004 32 K CA 1.326 57.683 56.287 0.117 0.000 1.071 32 K CB -0.186 32.345 32.500 0.052 0.000 0.876 32 K HN 0.838 nan 8.250 nan 0.000 0.487 33 G N 2.855 111.707 108.800 0.085 0.000 2.195 33 G HA2 -0.248 3.712 3.960 0.000 0.000 0.224 33 G HA3 -0.248 3.712 3.960 0.000 0.000 0.224 33 G C -0.755 174.120 174.900 -0.042 0.000 0.990 33 G CA 0.098 45.144 45.100 -0.090 0.000 0.639 33 G HN 0.591 nan 8.290 nan 0.000 0.514 34 Y N -0.029 120.386 120.300 0.193 0.000 2.562 34 Y HA 0.733 5.283 4.550 0.000 0.000 0.343 34 Y C 0.225 176.340 175.900 0.358 0.000 1.025 34 Y CA -1.283 56.988 58.100 0.285 0.000 1.082 34 Y CB 1.554 40.116 38.460 0.169 0.000 1.264 34 Y HN 0.394 nan 8.280 nan 0.000 0.478 35 F N -0.058 120.078 119.950 0.310 0.000 2.588 35 F HA 0.624 5.151 4.527 0.000 0.000 0.310 35 F C -1.632 174.355 175.800 0.310 0.000 1.082 35 F CA -1.698 56.454 58.000 0.254 0.000 0.929 35 F CB 1.157 40.262 39.000 0.175 0.000 1.254 35 F HN 0.463 nan 8.300 nan 0.000 0.455 36 Y N 4.019 124.387 120.300 0.114 0.000 2.299 36 Y HA 0.731 5.281 4.550 0.000 0.000 0.326 36 Y C -1.044 174.880 175.900 0.041 0.000 1.164 36 Y CA -0.920 57.194 58.100 0.023 0.000 1.234 36 Y CB 0.966 39.452 38.460 0.044 0.000 1.219 36 Y HN 0.624 nan 8.280 nan 0.000 0.497 37 I N 7.836 127.976 120.570 -0.717 0.000 2.499 37 I HA 0.350 4.520 4.170 0.000 0.000 0.288 37 I C -2.421 173.177 176.117 -0.865 0.000 1.048 37 I CA -2.373 58.580 61.300 -0.579 0.000 1.062 37 I CB 2.005 39.855 38.000 -0.250 0.000 1.238 37 I HN 0.522 nan 8.210 nan 0.000 0.426 38 P HA 0.116 nan 4.420 nan 0.000 0.270 38 P C -2.152 175.065 177.300 -0.138 0.000 1.227 38 P CA -0.540 62.417 63.100 -0.238 0.000 0.788 38 P CB 0.047 31.742 31.700 -0.008 0.000 0.926 39 P HA 0.210 nan 4.420 nan 0.000 0.282 39 P C 0.102 177.442 177.300 0.067 0.000 1.327 39 P CA -0.066 63.056 63.100 0.036 0.000 0.949 39 P CB 0.419 32.144 31.700 0.041 0.000 1.445 40 L N 1.056 122.286 121.223 0.011 0.000 2.700 40 L HA 0.078 4.418 4.340 0.000 0.000 0.276 40 L C 0.649 177.589 176.870 0.118 0.000 1.200 40 L CA -0.297 54.559 54.840 0.028 0.000 0.951 40 L CB 0.052 42.093 42.059 -0.029 0.000 1.226 40 L HN 0.071 nan 8.230 nan 0.000 0.489 41 A N 3.619 126.506 122.820 0.113 0.000 2.296 41 A HA 0.278 4.598 4.320 0.000 0.000 0.264 41 A C 0.878 178.522 177.584 0.099 0.000 1.097 41 A CA 0.129 52.256 52.037 0.149 0.000 0.811 41 A CB 1.014 20.094 19.000 0.133 0.000 1.072 41 A HN 0.743 nan 8.150 nan 0.000 0.495 42 T N -1.100 113.490 114.554 0.060 0.000 3.044 42 T HA 0.141 4.491 4.350 0.000 0.000 0.260 42 T C 0.600 175.311 174.700 0.019 0.000 1.019 42 T CA -0.044 62.054 62.100 -0.002 0.000 0.921 42 T CB -0.506 68.309 68.868 -0.088 0.000 1.053 42 T HN 0.653 nan 8.240 nan 0.000 0.533 43 H N 1.290 120.364 119.070 0.007 0.000 2.730 43 H HA 0.419 4.975 4.556 0.000 0.000 0.376 43 H C -0.189 175.157 175.328 0.031 0.000 1.299 43 H CA 1.028 57.078 56.048 0.004 0.000 1.447 43 H CB 1.107 30.874 29.762 0.007 0.000 1.493 43 H HN 0.222 nan 8.280 nan 0.000 0.619 44 T N 0.632 115.331 114.554 0.241 0.000 3.802 44 T HA 0.454 4.804 4.350 0.000 0.000 0.397 44 T C -0.501 174.336 174.700 0.229 0.000 1.404 44 T CA -0.030 62.179 62.100 0.183 0.000 1.151 44 T CB -0.657 68.288 68.868 0.129 0.000 1.329 44 T HN 0.587 nan 8.240 nan 0.000 0.474 45 I N 2.264 123.003 120.570 0.281 0.000 3.501 45 I HA 0.861 5.031 4.170 0.000 0.000 0.297 45 I C 0.689 177.089 176.117 0.471 0.000 1.199 45 I CA -1.116 60.378 61.300 0.324 0.000 0.987 45 I CB 0.797 38.897 38.000 0.166 0.000 1.365 45 I HN 0.964 nan 8.210 nan 0.000 0.574 46 c N 2.661 121.410 118.600 0.247 0.000 2.264 46 c HA 0.618 5.188 4.570 0.000 0.000 0.322 46 c C 0.129 174.203 174.090 -0.028 0.000 1.210 46 c CA -0.870 55.442 56.329 -0.028 0.000 1.539 46 c CB -1.539 40.833 42.510 -0.231 0.000 2.167 46 c HN 1.016 nan 8.230 nan 0.000 0.463 47 D N 3.560 123.949 120.400 -0.018 0.000 2.312 47 D HA 0.161 4.801 4.640 0.000 0.000 0.244 47 D C 1.494 177.771 176.300 -0.038 0.000 1.328 47 D CA 0.320 54.315 54.000 -0.009 0.000 0.965 47 D CB 0.393 41.197 40.800 0.008 0.000 1.140 47 D HN 0.564 nan 8.370 nan 0.000 0.523 48 R N 0.225 120.711 120.500 -0.024 0.000 2.154 48 R HA -0.175 4.165 4.340 0.000 0.000 0.248 48 R C 1.350 177.623 176.300 -0.044 0.000 1.155 48 R CA 1.884 57.967 56.100 -0.028 0.000 0.979 48 R CB -1.688 28.602 30.300 -0.018 0.000 0.869 48 R HN 0.661 nan 8.270 nan 0.000 0.452 49 N N -1.812 116.857 118.700 -0.053 0.000 2.379 49 N HA 0.220 4.960 4.740 0.000 0.000 0.284 49 N C 0.559 176.003 175.510 -0.110 0.000 1.330 49 N CA 0.473 53.482 53.050 -0.068 0.000 0.933 49 N CB 0.062 38.514 38.487 -0.058 0.000 1.078 49 N HN 0.621 nan 8.380 nan 0.000 0.490 50 H N -0.455 118.536 119.070 -0.131 0.000 2.551 50 H HA 0.421 4.977 4.556 0.000 0.000 0.238 50 H C -0.114 175.057 175.328 -0.262 0.000 1.345 50 H CA -0.680 55.248 56.048 -0.200 0.000 1.105 50 H CB -0.220 29.451 29.762 -0.151 0.000 1.805 50 H HN 0.521 nan 8.280 nan 0.000 0.553 51 T N -3.599 110.793 114.554 -0.271 0.000 2.883 51 T HA 0.491 4.841 4.350 0.000 0.000 0.296 51 T C -0.714 173.829 174.700 -0.262 0.000 1.117 51 T CA -0.815 61.136 62.100 -0.249 0.000 1.006 51 T CB 1.573 70.395 68.868 -0.076 0.000 1.191 51 T HN 0.510 nan 8.240 nan 0.000 0.508 52 W N 0.889 122.217 121.300 0.046 0.000 2.365 52 W HA 0.576 5.236 4.660 0.000 0.000 0.316 52 W C 0.023 176.583 176.519 0.068 0.000 1.164 52 W CA -1.175 56.211 57.345 0.068 0.000 1.204 52 W CB 0.758 30.277 29.460 0.098 0.000 1.213 52 W HN 0.476 nan 8.180 nan 0.000 0.539 53 L N 4.497 125.948 121.223 0.380 0.000 2.472 53 L HA 0.073 4.413 4.340 0.000 0.000 0.273 53 L C -1.674 175.322 176.870 0.209 0.000 1.254 53 L CA -1.079 53.899 54.840 0.230 0.000 0.823 53 L CB -0.692 41.484 42.059 0.196 0.000 1.096 53 L HN 0.191 nan 8.230 nan 0.000 0.521 54 P HA 0.283 nan 4.420 nan 0.000 0.271 54 P C -1.177 176.191 177.300 0.113 0.000 1.220 54 P CA 0.038 63.211 63.100 0.121 0.000 0.768 54 P CB 1.023 32.773 31.700 0.083 0.000 0.848 55 V N 2.447 122.435 119.914 0.122 0.000 2.924 55 V HA 0.565 4.685 4.120 0.000 0.000 0.300 55 V C -1.134 174.973 176.094 0.022 0.000 1.227 55 V CA -0.306 62.017 62.300 0.038 0.000 0.954 55 V CB 2.286 34.117 31.823 0.012 0.000 1.055 55 V HN 0.705 nan 8.190 nan 0.000 0.429 56 S N 2.891 118.504 115.700 -0.145 0.000 2.568 56 S HA 0.616 5.086 4.470 0.000 0.000 0.293 56 S C -0.582 173.745 174.600 -0.455 0.000 1.089 56 S CA -0.270 57.854 58.200 -0.127 0.000 0.945 56 S CB 1.809 64.991 63.200 -0.030 0.000 1.077 56 S HN 0.974 nan 8.310 nan 0.000 0.485 57 D N -0.236 119.931 120.400 -0.387 0.000 3.038 57 D HA 0.200 4.840 4.640 0.000 0.000 0.243 57 D C -0.337 175.790 176.300 -0.288 0.000 1.245 57 D CA -0.285 53.465 54.000 -0.417 0.000 0.871 57 D CB -0.232 40.418 40.800 -0.250 0.000 1.089 57 D HN 0.424 nan 8.370 nan 0.000 0.464 58 D N -0.145 120.089 120.400 -0.277 0.000 2.389 58 D HA 0.158 4.798 4.640 0.000 0.000 0.206 58 D C 1.913 177.947 176.300 -0.443 0.000 1.055 58 D CA 0.313 54.125 54.000 -0.313 0.000 0.856 58 D CB 0.450 41.136 40.800 -0.190 0.000 0.957 58 D HN 0.384 nan 8.370 nan 0.000 0.509 59 A N -0.239 122.392 122.820 -0.315 0.000 2.067 59 A HA 0.006 4.326 4.320 0.000 0.000 0.217 59 A C 1.109 178.493 177.584 -0.334 0.000 1.156 59 A CA 0.276 52.149 52.037 -0.272 0.000 0.683 59 A CB -0.138 18.854 19.000 -0.014 0.000 0.808 59 A HN 0.251 nan 8.150 nan 0.000 0.455 60 c N 0.170 118.574 118.600 -0.326 0.000 2.415 60 c HA 0.613 5.183 4.570 0.000 0.000 0.369 60 c C -0.370 173.539 174.090 -0.302 0.000 1.279 60 c CA -0.655 55.557 56.329 -0.195 0.000 1.886 60 c CB -1.643 40.791 42.510 -0.127 0.000 2.468 60 c HN 0.493 nan 8.230 nan 0.000 0.553 61 Y N 0.994 121.231 120.300 -0.105 0.000 2.528 61 Y HA 0.521 5.071 4.550 0.000 0.000 0.335 61 Y C 0.898 176.883 175.900 0.142 0.000 1.093 61 Y CA -0.888 57.168 58.100 -0.073 0.000 1.134 61 Y CB 0.883 39.088 38.460 -0.425 0.000 1.253 61 Y HN 0.506 nan 8.280 nan 0.000 0.478 62 R N 0.942 121.595 120.500 0.254 0.000 2.543 62 R HA 0.099 4.439 4.340 0.000 0.000 0.277 62 R C -0.431 176.098 176.300 0.383 0.000 1.074 62 R CA -0.577 55.566 56.100 0.071 0.000 1.076 62 R CB 0.541 30.728 30.300 -0.189 0.000 0.993 62 R HN 0.623 nan 8.270 nan 0.000 0.459 63 E N 1.508 121.950 120.200 0.404 0.000 2.415 63 E HA -0.040 4.310 4.350 0.000 0.000 0.263 63 E C -0.488 176.270 176.600 0.263 0.000 0.995 63 E CA 0.260 56.828 56.400 0.280 0.000 0.915 63 E CB 0.638 30.372 29.700 0.058 0.000 0.951 63 E HN 0.513 nan 8.360 nan 0.000 0.449 64 T N 1.099 115.741 114.554 0.146 0.000 2.927 64 T HA 0.510 4.860 4.350 0.000 0.000 0.281 64 T C -0.031 174.695 174.700 0.043 0.000 0.998 64 T CA -1.007 61.172 62.100 0.132 0.000 1.019 64 T CB 0.950 69.904 68.868 0.142 0.000 1.061 64 T HN 0.446 nan 8.240 nan 0.000 0.518 65 c N 2.190 120.821 118.600 0.052 0.000 2.365 65 c HA 0.604 5.174 4.570 0.000 0.000 0.349 65 c C -2.132 172.123 174.090 0.276 0.000 1.191 65 c CA -1.234 55.053 56.329 -0.069 0.000 2.114 65 c CB 0.474 42.530 42.510 -0.757 0.000 2.367 65 c HN 0.731 nan 8.230 nan 0.000 0.530 66 P HA -0.026 nan 4.420 nan 0.000 0.265 66 P C -0.688 176.971 177.300 0.599 0.000 1.187 66 P CA 0.096 63.412 63.100 0.360 0.000 0.766 66 P CB 0.124 32.004 31.700 0.300 0.000 0.820 67 Y N 4.028 124.489 120.300 0.269 0.000 2.805 67 Y HA 0.089 4.639 4.550 0.000 0.000 0.337 67 Y C -0.142 175.959 175.900 0.336 0.000 1.252 67 Y CA 0.340 58.590 58.100 0.251 0.000 1.515 67 Y CB -0.055 38.395 38.460 -0.016 0.000 1.305 67 Y HN 0.208 nan 8.280 nan 0.000 0.600 68 I N 8.119 128.504 120.570 -0.309 0.000 2.382 68 I HA 0.366 4.536 4.170 0.000 0.000 0.286 68 I C -0.147 175.493 176.117 -0.796 0.000 1.002 68 I CA -0.839 60.194 61.300 -0.445 0.000 1.135 68 I CB 1.238 39.051 38.000 -0.311 0.000 1.288 68 I HN 0.612 nan 8.210 nan 0.000 0.448 69 R N 3.958 124.095 120.500 -0.606 0.000 2.679 69 R HA 0.168 4.508 4.340 0.000 0.000 0.269 69 R C -0.502 175.719 176.300 -0.131 0.000 1.076 69 R CA -0.720 55.177 56.100 -0.338 0.000 1.160 69 R CB 0.528 30.775 30.300 -0.088 0.000 1.054 69 R HN 0.476 nan 8.270 nan 0.000 0.507 70 D N 3.283 123.661 120.400 -0.036 0.000 2.472 70 D HA 0.030 4.670 4.640 0.000 0.000 0.248 70 D C -2.017 174.275 176.300 -0.013 0.000 1.174 70 D CA -0.612 53.386 54.000 -0.003 0.000 0.883 70 D CB 0.516 41.322 40.800 0.011 0.000 1.149 70 D HN 0.138 nan 8.370 nan 0.000 0.488 71 P HA -0.058 nan 4.420 nan 0.000 0.265 71 P C 0.141 177.388 177.300 -0.089 0.000 1.187 71 P CA -0.528 62.541 63.100 -0.052 0.000 0.766 71 P CB 0.460 32.130 31.700 -0.050 0.000 0.820 72 L N 4.514 125.668 121.223 -0.116 0.000 2.559 72 L HA 0.002 4.342 4.340 0.000 0.000 0.274 72 L C 0.916 177.635 176.870 -0.250 0.000 1.205 72 L CA 0.914 55.665 54.840 -0.147 0.000 0.907 72 L CB -1.084 40.896 42.059 -0.132 0.000 1.153 72 L HN 0.455 nan 8.230 nan 0.000 0.490 73 N N 2.159 120.686 118.700 -0.288 0.000 2.909 73 N HA -0.170 4.570 4.740 0.000 0.000 0.242 73 N C 0.244 175.557 175.510 -0.328 0.000 0.975 73 N CA 1.131 53.883 53.050 -0.497 0.000 0.921 73 N CB -1.349 36.432 38.487 -1.176 0.000 1.112 73 N HN 0.841 nan 8.380 nan 0.000 0.581 74 G N -0.600 108.100 108.800 -0.167 0.000 3.257 74 G HA2 0.690 4.650 3.960 0.000 0.000 0.205 74 G HA3 0.690 4.650 3.960 0.000 0.000 0.205 74 G C -1.141 173.753 174.900 -0.011 0.000 1.234 74 G CA -0.076 44.988 45.100 -0.061 0.000 0.918 74 G HN 0.152 nan 8.290 nan 0.000 0.602 75 Q N -1.360 118.463 119.800 0.039 0.000 2.430 75 Q HA 0.516 4.856 4.340 0.000 0.000 0.253 75 Q C -1.664 174.348 176.000 0.019 0.000 0.945 75 Q CA -0.690 55.129 55.803 0.027 0.000 0.964 75 Q CB 1.743 30.491 28.738 0.017 0.000 1.460 75 Q HN 0.913 nan 8.270 nan 0.000 0.428 76 A N 2.989 125.781 122.820 -0.046 0.000 2.273 76 A HA 0.616 4.936 4.320 0.000 0.000 0.320 76 A C -0.507 176.946 177.584 -0.219 0.000 1.358 76 A CA -0.439 51.443 52.037 -0.259 0.000 0.910 76 A CB 0.355 19.195 19.000 -0.267 0.000 1.159 76 A HN 0.623 nan 8.150 nan 0.000 0.526 77 V N 1.084 120.861 119.914 -0.228 0.000 2.370 77 V HA 0.645 4.765 4.120 0.000 0.000 0.283 77 V C -2.916 173.084 176.094 -0.157 0.000 1.023 77 V CA -2.657 59.565 62.300 -0.130 0.000 0.857 77 V CB 1.148 32.919 31.823 -0.087 0.000 0.985 77 V HN 0.563 nan 8.190 nan 0.000 0.443 78 P HA 0.314 nan 4.420 nan 0.000 0.266 78 P C 0.376 177.650 177.300 -0.043 0.000 1.195 78 P CA 0.374 63.412 63.100 -0.103 0.000 0.768 78 P CB 1.357 33.032 31.700 -0.042 0.000 0.838 79 A N 2.864 125.684 122.820 -0.000 0.000 2.211 79 A HA 0.161 4.481 4.320 0.000 0.000 0.208 79 A C 0.760 178.365 177.584 0.035 0.000 1.250 79 A CA 0.619 52.675 52.037 0.031 0.000 0.935 79 A CB -0.222 18.848 19.000 0.118 0.000 0.982 79 A HN 0.566 nan 8.150 nan 0.000 0.490 84 E N 1.416 121.780 120.200 0.273 0.000 2.397 84 E HA 0.241 4.591 4.350 0.000 0.000 0.254 84 E C -0.369 176.296 176.600 0.107 0.000 1.231 84 E CA -0.506 56.006 56.400 0.187 0.000 0.954 84 E CB 0.475 30.262 29.700 0.146 0.000 1.024 84 E HN 0.159 nan 8.360 nan 0.000 0.481 85 F N -1.044 118.882 119.950 -0.041 0.000 2.429 85 F HA 0.494 5.021 4.527 0.000 0.000 0.348 85 F C 1.194 176.826 175.800 -0.281 0.000 1.109 85 F CA 0.104 58.005 58.000 -0.165 0.000 1.232 85 F CB 0.686 39.579 39.000 -0.179 0.000 1.157 85 F HN 0.539 nan 8.300 nan 0.000 0.564 86 G N 1.585 110.255 108.800 -0.215 0.000 2.253 86 G HA2 -0.223 3.737 3.960 0.000 0.000 0.209 86 G HA3 -0.223 3.737 3.960 0.000 0.000 0.209 86 G C -0.421 174.138 174.900 -0.569 0.000 0.997 86 G CA -0.179 44.629 45.100 -0.486 0.000 0.640 86 G HN 0.756 nan 8.290 nan 0.000 0.496 87 Y N 0.458 120.738 120.300 -0.033 0.000 2.568 87 Y HA 0.822 5.372 4.550 0.000 0.000 0.327 87 Y C 0.622 176.593 175.900 0.118 0.000 1.163 87 Y CA -0.861 57.245 58.100 0.011 0.000 1.219 87 Y CB 0.956 39.416 38.460 -0.000 0.000 1.308 87 Y HN 0.135 nan 8.280 nan 0.000 0.503 88 Q N 0.704 120.702 119.800 0.329 0.000 2.306 88 Q HA 0.624 4.964 4.340 0.000 0.000 0.269 88 Q C -1.296 174.836 176.000 0.220 0.000 1.053 88 Q CA -0.926 55.081 55.803 0.340 0.000 0.879 88 Q CB 2.020 30.936 28.738 0.298 0.000 1.344 88 Q HN 0.599 nan 8.270 nan 0.000 0.464 89 M N 0.670 120.323 119.600 0.088 0.000 2.395 89 M HA 0.394 4.874 4.480 0.000 0.000 0.307 89 M C -1.897 174.184 176.300 -0.365 0.000 1.091 89 M CA -0.260 54.873 55.300 -0.280 0.000 0.919 89 M CB 1.694 33.862 32.600 -0.721 0.000 1.662 89 M HN 0.589 nan 8.290 nan 0.000 0.440 90 H N 3.632 122.401 119.070 -0.502 0.000 2.472 90 H HA 0.544 5.101 4.556 0.000 0.000 0.338 90 H C -1.813 173.138 175.328 -0.628 0.000 1.133 90 H CA -0.241 55.584 56.048 -0.371 0.000 1.216 90 H CB 0.963 30.622 29.762 -0.171 0.000 1.497 90 H HN 0.713 nan 8.280 nan 0.000 0.500 91 F N 4.407 124.330 119.950 -0.044 0.000 2.493 91 F HA 0.446 4.973 4.527 0.000 0.000 0.329 91 F C -0.093 175.750 175.800 0.071 0.000 1.126 91 F CA -0.613 57.375 58.000 -0.019 0.000 0.937 91 F CB 1.413 40.341 39.000 -0.121 0.000 1.146 91 F HN 0.253 nan 8.300 nan 0.000 0.442 92 I N 2.438 123.142 120.570 0.224 0.000 2.582 92 I HA 0.391 4.561 4.170 0.000 0.000 0.292 92 I C -1.125 175.058 176.117 0.109 0.000 1.066 92 I CA -0.596 60.802 61.300 0.163 0.000 1.053 92 I CB 1.992 40.066 38.000 0.124 0.000 1.241 92 I HN 0.478 nan 8.210 nan 0.000 0.421 93 c N 4.342 123.003 118.600 0.102 0.000 2.350 93 c HA 0.320 4.890 4.570 0.000 0.000 0.348 93 c C 0.830 174.989 174.090 0.115 0.000 1.260 93 c CA -0.616 55.766 56.329 0.087 0.000 1.966 93 c CB -0.168 42.402 42.510 0.100 0.000 2.380 93 c HN 0.798 nan 8.230 nan 0.000 0.535 94 N N 1.235 119.999 118.700 0.108 0.000 2.202 94 N HA 0.019 4.759 4.740 0.000 0.000 0.218 94 N C -0.236 175.402 175.510 0.213 0.000 1.328 94 N CA -0.107 53.031 53.050 0.146 0.000 0.884 94 N CB 0.410 38.977 38.487 0.134 0.000 1.106 94 N HN 0.677 nan 8.380 nan 0.000 0.439 95 E N -0.256 120.040 120.200 0.160 0.000 2.414 95 E HA 0.109 4.459 4.350 0.000 0.000 0.263 95 E C 0.861 177.520 176.600 0.100 0.000 1.000 95 E CA 0.285 56.752 56.400 0.112 0.000 0.914 95 E CB 0.281 30.023 29.700 0.069 0.000 0.948 95 E HN 0.815 nan 8.360 nan 0.000 0.444 96 G N 2.020 110.823 108.800 0.006 0.000 2.143 96 G HA2 -0.295 3.666 3.960 0.000 0.000 0.249 96 G HA3 -0.295 3.666 3.960 0.000 0.000 0.249 96 G C -0.586 174.085 174.900 -0.382 0.000 0.981 96 G CA 0.035 45.027 45.100 -0.180 0.000 0.665 96 G HN 0.479 nan 8.290 nan 0.000 0.528 97 Y N -0.808 119.541 120.300 0.081 0.000 2.524 97 Y HA 0.644 5.194 4.550 0.000 0.000 0.347 97 Y C 0.071 176.054 175.900 0.139 0.000 1.005 97 Y CA -1.336 56.813 58.100 0.082 0.000 1.025 97 Y CB 1.633 40.094 38.460 0.002 0.000 1.275 97 Y HN 0.394 nan 8.280 nan 0.000 0.460 98 Y N 0.576 120.970 120.300 0.157 0.000 2.524 98 Y HA 0.772 5.322 4.550 0.000 0.000 0.344 98 Y C -1.458 174.481 175.900 0.065 0.000 1.012 98 Y CA -1.956 56.194 58.100 0.085 0.000 1.068 98 Y CB 1.038 39.523 38.460 0.042 0.000 1.249 98 Y HN 0.629 nan 8.280 nan 0.000 0.468 99 L N 4.609 125.875 121.223 0.070 0.000 2.334 99 L HA 0.635 4.975 4.340 0.000 0.000 0.277 99 L C -0.796 176.056 176.870 -0.030 0.000 1.075 99 L CA -1.000 53.812 54.840 -0.047 0.000 0.804 99 L CB 0.860 42.922 42.059 0.005 0.000 1.174 99 L HN 0.801 nan 8.230 nan 0.000 0.438 100 I N 2.316 122.813 120.570 -0.123 0.000 2.418 100 I HA 0.844 5.014 4.170 0.000 0.000 0.287 100 I C 0.143 176.195 176.117 -0.108 0.000 1.008 100 I CA -0.157 61.102 61.300 -0.068 0.000 1.104 100 I CB 1.380 39.335 38.000 -0.076 0.000 1.264 100 I HN 0.791 nan 8.210 nan 0.000 0.438 101 G N 3.867 112.620 108.800 -0.079 0.000 2.846 101 G HA2 -0.094 3.866 3.960 0.000 0.000 0.254 101 G HA3 -0.094 3.866 3.960 0.000 0.000 0.254 101 G C -0.299 174.510 174.900 -0.152 0.000 1.017 101 G CA -0.040 44.996 45.100 -0.106 0.000 1.188 101 G HN 1.252 nan 8.290 nan 0.000 0.518 102 E N -0.530 119.599 120.200 -0.119 0.000 7.068 102 E HA -0.181 4.169 4.350 0.000 0.000 0.216 102 E C 0.994 177.515 176.600 -0.133 0.000 1.080 102 E CA 0.911 57.231 56.400 -0.133 0.000 1.549 102 E CB -0.530 29.073 29.700 -0.162 0.000 0.929 102 E HN 1.095 nan 8.360 nan 0.000 0.281 103 E N 3.114 123.270 120.200 -0.074 0.000 2.476 103 E HA 0.218 4.568 4.350 0.000 0.000 0.191 103 E C 0.498 177.087 176.600 -0.019 0.000 1.064 103 E CA 0.204 56.593 56.400 -0.017 0.000 0.866 103 E CB 0.535 30.199 29.700 -0.061 0.000 0.952 103 E HN 0.431 nan 8.360 nan 0.000 0.492 104 I N 1.387 121.943 120.570 -0.023 0.000 2.607 104 I HA 0.314 4.484 4.170 0.000 0.000 0.290 104 I C -1.165 174.931 176.117 -0.036 0.000 1.129 104 I CA -0.943 60.338 61.300 -0.032 0.000 1.042 104 I CB 2.232 40.190 38.000 -0.070 0.000 1.242 104 I HN 0.077 nan 8.210 nan 0.000 0.421 105 L N 6.222 127.486 121.223 0.068 0.000 2.362 105 L HA 0.510 4.850 4.340 0.000 0.000 0.275 105 L C -1.051 176.036 176.870 0.361 0.000 0.998 105 L CA -0.690 54.203 54.840 0.089 0.000 0.820 105 L CB 1.835 43.957 42.059 0.105 0.000 1.270 105 L HN 0.449 nan 8.230 nan 0.000 0.415 106 Y N 1.247 121.724 120.300 0.295 0.000 2.304 106 Y HA 0.151 4.701 4.550 0.000 0.000 0.328 106 Y C 0.546 176.640 175.900 0.324 0.000 1.123 106 Y CA -0.802 57.460 58.100 0.269 0.000 1.218 106 Y CB 1.705 40.246 38.460 0.135 0.000 1.207 106 Y HN 0.505 nan 8.280 nan 0.000 0.495 107 c N 5.565 124.339 118.600 0.290 0.000 2.135 107 c HA 0.353 4.923 4.570 0.000 0.000 0.345 107 c C -0.065 173.978 174.090 -0.077 0.000 1.067 107 c CA -0.509 55.671 56.329 -0.248 0.000 1.517 107 c CB -1.992 40.054 42.510 -0.774 0.000 1.923 107 c HN 0.853 nan 8.230 nan 0.000 0.466 108 E N 2.236 122.422 120.200 -0.022 0.000 2.254 108 E HA 0.502 4.852 4.350 0.000 0.000 0.261 108 E C -0.932 175.620 176.600 -0.081 0.000 1.051 108 E CA -0.692 55.709 56.400 0.001 0.000 0.902 108 E CB 1.141 30.863 29.700 0.037 0.000 1.168 108 E HN 0.572 nan 8.360 nan 0.000 0.423 109 L N 1.985 123.123 121.223 -0.142 0.000 2.277 109 L HA 0.288 4.628 4.340 0.000 0.000 0.284 109 L C -1.351 175.389 176.870 -0.216 0.000 1.028 109 L CA -0.508 54.132 54.840 -0.334 0.000 0.835 109 L CB 0.405 41.980 42.059 -0.806 0.000 1.215 109 L HN 0.209 nan 8.230 nan 0.000 0.425 110 K N 4.875 125.178 120.400 -0.162 0.000 2.334 110 K HA 0.658 4.978 4.320 0.000 0.000 0.265 110 K C 0.711 177.247 176.600 -0.108 0.000 1.039 110 K CA 0.259 56.483 56.287 -0.105 0.000 0.920 110 K CB 0.947 33.409 32.500 -0.063 0.000 1.160 110 K HN 0.871 nan 8.250 nan 0.000 0.451 111 G N 2.708 111.448 108.800 -0.100 0.000 2.557 111 G HA2 -0.347 3.613 3.960 0.000 0.000 0.292 111 G HA3 -0.347 3.613 3.960 0.000 0.000 0.292 111 G C 0.803 175.638 174.900 -0.109 0.000 1.162 111 G CA 0.418 45.468 45.100 -0.083 0.000 0.964 111 G HN 0.425 nan 8.290 nan 0.000 0.541 112 S N -0.183 115.464 115.700 -0.088 0.000 2.517 112 S HA 0.467 4.938 4.470 0.000 0.000 0.214 112 S C 0.626 175.156 174.600 -0.117 0.000 0.991 112 S CA 0.796 58.945 58.200 -0.085 0.000 0.906 112 S CB 0.647 63.823 63.200 -0.040 0.000 0.789 112 S HN 0.829 nan 8.310 nan 0.000 0.513 113 V N 1.514 121.353 119.914 -0.126 0.000 2.630 113 V HA 0.785 4.905 4.120 0.000 0.000 0.305 113 V C -0.065 175.925 176.094 -0.172 0.000 1.046 113 V CA -1.259 60.964 62.300 -0.128 0.000 0.934 113 V CB 1.460 33.231 31.823 -0.087 0.000 1.003 113 V HN 0.248 nan 8.190 nan 0.000 0.451 114 A N 5.242 127.964 122.820 -0.163 0.000 2.274 114 A HA 0.903 5.223 4.320 0.000 0.000 0.309 114 A C -0.451 177.019 177.584 -0.190 0.000 1.226 114 A CA -0.421 51.509 52.037 -0.179 0.000 0.853 114 A CB 0.281 19.216 19.000 -0.110 0.000 1.146 114 A HN 0.979 nan 8.150 nan 0.000 0.518 115 I N -2.659 117.785 120.570 -0.210 0.000 3.174 115 I HA 0.702 4.872 4.170 0.000 0.000 0.313 115 I C -1.228 174.754 176.117 -0.224 0.000 1.155 115 I CA -1.461 59.724 61.300 -0.192 0.000 0.977 115 I CB 1.634 39.606 38.000 -0.048 0.000 1.248 115 I HN 0.662 nan 8.210 nan 0.000 0.453 116 W N 1.851 123.187 121.300 0.060 0.000 2.315 116 W HA 0.407 5.067 4.660 0.000 0.000 0.316 116 W C 1.906 178.451 176.519 0.043 0.000 1.211 116 W CA 0.064 57.448 57.345 0.064 0.000 1.201 116 W CB 1.625 31.122 29.460 0.061 0.000 1.184 116 W HN 0.780 nan 8.180 nan 0.000 0.544 117 S N 2.034 117.928 115.700 0.323 0.000 2.359 117 S HA -0.070 4.400 4.470 0.000 0.000 0.223 117 S C 0.931 175.595 174.600 0.105 0.000 1.039 117 S CA 1.251 59.551 58.200 0.167 0.000 1.042 117 S CB -0.757 62.508 63.200 0.108 0.000 0.915 117 S HN 0.582 nan 8.310 nan 0.000 0.439 118 G N 0.293 109.147 108.800 0.091 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 -1.479 173.422 174.900 0.003 0.000 1.320 118 G CA -0.995 44.115 45.100 0.016 0.000 0.982 118 G HN 0.476 nan 8.290 nan 0.000 0.575 119 K N 0.633 120.992 120.400 -0.068 0.000 2.156 119 K HA 0.482 4.802 4.320 0.000 0.000 0.271 119 K C -2.354 174.105 176.600 -0.235 0.000 0.995 119 K CA -1.411 54.811 56.287 -0.107 0.000 0.890 119 K CB 1.365 33.811 32.500 -0.090 0.000 1.073 119 K HN 0.067 nan 8.250 nan 0.000 0.454 120 P HA 0.018 nan 4.420 nan 0.000 0.266 120 P C -2.517 174.449 177.300 -0.557 0.000 1.186 120 P CA -0.649 62.111 63.100 -0.567 0.000 0.767 120 P CB 0.013 31.487 31.700 -0.377 0.000 0.820 121 P HA 0.306 nan 4.420 nan 0.000 0.282 121 P C -0.529 176.550 177.300 -0.368 0.000 1.287 121 P CA -0.154 62.637 63.100 -0.515 0.000 0.792 121 P CB 0.568 31.933 31.700 -0.558 0.000 1.163 122 I N -0.596 119.814 120.570 -0.268 0.000 2.693 122 I HA 0.296 4.466 4.170 0.000 0.000 0.303 122 I C -0.410 175.571 176.117 -0.226 0.000 1.025 122 I CA -0.770 60.397 61.300 -0.222 0.000 1.086 122 I CB 1.436 39.322 38.000 -0.190 0.000 1.268 122 I HN 0.269 nan 8.210 nan 0.000 0.440 123 c N 3.424 121.894 118.600 -0.217 0.000 2.301 123 c HA 0.517 5.087 4.570 0.000 0.000 0.323 123 c C 0.421 174.392 174.090 -0.199 0.000 1.265 123 c CA -0.485 55.715 56.329 -0.216 0.000 1.503 123 c CB 0.770 43.162 42.510 -0.197 0.000 2.195 123 c HN 0.695 nan 8.230 nan 0.000 0.477 124 E N 1.098 121.100 120.200 -0.330 0.000 2.222 124 E HA 0.571 4.921 4.350 0.000 0.000 0.267 124 E C 0.748 177.427 176.600 0.133 0.000 0.963 124 E CA -0.271 55.981 56.400 -0.246 0.000 0.837 124 E CB 0.940 30.248 29.700 -0.653 0.000 1.183 124 E HN 0.548 nan 8.360 nan 0.000 0.403 125 K N 1.627 122.149 120.400 0.203 0.000 2.525 125 K HA 0.262 4.582 4.320 0.000 0.000 0.192 125 K C 0.623 177.208 176.600 -0.025 0.000 1.029 125 K CA 0.776 57.082 56.287 0.032 0.000 1.029 125 K CB -1.202 31.337 32.500 0.066 0.000 0.814 125 K HN 0.485 nan 8.250 nan 0.000 0.503 126 V N 0.000 120.071 119.914 0.262 0.000 2.409 126 V HA 0.000 4.120 4.120 0.000 0.000 0.244 126 V CA 0.000 62.403 62.300 0.172 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