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_R 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 0.000 174.227 174.090 0.229 0.000 1.270 1 c CA 0.000 56.289 56.329 -0.066 0.000 1.963 1 c CB 0.000 42.213 42.510 -0.496 0.000 2.134 2 E N 0.523 120.871 120.200 0.247 0.000 2.561 2 E HA 0.417 4.767 4.350 0.000 0.000 0.254 2 E C -0.802 176.115 176.600 0.528 0.000 1.213 2 E CA -0.413 56.183 56.400 0.327 0.000 0.995 2 E CB 0.288 30.130 29.700 0.236 0.000 1.233 2 E HN 0.464 nan 8.360 nan 0.000 0.556 3 E N 1.828 122.266 120.200 0.397 0.000 2.568 3 E HA -0.006 4.344 4.350 0.000 0.000 0.262 3 E C -2.288 174.533 176.600 0.369 0.000 0.961 3 E CA -0.515 56.115 56.400 0.383 0.000 0.945 3 E CB -0.238 29.591 29.700 0.216 0.000 0.924 3 E HN 0.102 nan 8.360 nan 0.000 0.467 4 P HA 0.086 nan 4.420 nan 0.000 0.269 4 P C -2.396 174.867 177.300 -0.062 0.000 1.215 4 P CA -0.984 61.855 63.100 -0.435 0.000 0.780 4 P CB -0.021 31.230 31.700 -0.749 0.000 0.898 5 P HA 0.036 nan 4.420 nan 0.000 0.268 5 P C -0.111 177.246 177.300 0.095 0.000 1.208 5 P CA 0.158 63.264 63.100 0.010 0.000 0.777 5 P CB 0.058 31.726 31.700 -0.053 0.000 0.875 6 T N -0.851 113.651 114.554 -0.086 0.000 2.943 6 T HA 0.731 5.081 4.350 0.000 0.000 0.284 6 T C -0.607 173.929 174.700 -0.272 0.000 1.015 6 T CA -0.445 61.658 62.100 0.005 0.000 1.042 6 T CB 0.442 69.307 68.868 -0.006 0.000 1.055 6 T HN 0.152 nan 8.240 nan 0.000 0.500 7 F N -0.663 119.195 119.950 -0.154 0.000 2.675 7 F HA 0.495 5.022 4.527 0.000 0.000 0.324 7 F C 1.431 177.132 175.800 -0.165 0.000 1.106 7 F CA -1.124 56.756 58.000 -0.200 0.000 0.970 7 F CB 2.180 40.984 39.000 -0.327 0.000 1.385 7 F HN 0.735 nan 8.300 nan 0.000 0.489 8 E N 0.156 120.363 120.200 0.011 0.000 2.400 8 E HA 0.158 4.508 4.350 0.000 0.000 0.195 8 E C 1.194 177.655 176.600 -0.233 0.000 1.012 8 E CA 0.843 57.204 56.400 -0.066 0.000 0.875 8 E CB 0.316 29.992 29.700 -0.041 0.000 0.859 8 E HN 0.681 nan 8.360 nan 0.000 0.498 9 A N 0.667 123.284 122.820 -0.339 0.000 2.167 9 A HA 0.272 4.592 4.320 0.000 0.000 0.208 9 A C 0.846 178.160 177.584 -0.450 0.000 1.198 9 A CA -0.087 51.492 52.037 -0.764 0.000 0.863 9 A CB 0.151 18.701 19.000 -0.750 0.000 0.904 9 A HN 0.309 nan 8.150 nan 0.000 0.484 10 M N 0.116 119.559 119.600 -0.261 0.000 2.457 10 M HA 0.670 5.150 4.480 0.000 0.000 0.300 10 M C -1.062 175.219 176.300 -0.032 0.000 1.141 10 M CA -0.683 54.513 55.300 -0.174 0.000 0.901 10 M CB 1.847 34.266 32.600 -0.301 0.000 1.687 10 M HN 0.245 nan 8.290 nan 0.000 0.449 11 E N 2.147 122.399 120.200 0.087 0.000 2.303 11 E HA 0.693 5.043 4.350 0.000 0.000 0.254 11 E C -1.329 175.432 176.600 0.269 0.000 0.979 11 E CA -1.106 55.403 56.400 0.182 0.000 0.843 11 E CB 1.703 31.458 29.700 0.093 0.000 1.245 11 E HN 0.673 nan 8.360 nan 0.000 0.413 12 L N 0.686 121.980 121.223 0.118 0.000 2.436 12 L HA 0.349 4.689 4.340 0.000 0.000 0.265 12 L C -0.637 176.170 176.870 -0.105 0.000 1.168 12 L CA -0.145 54.616 54.840 -0.133 0.000 0.815 12 L CB 0.683 42.655 42.059 -0.146 0.000 1.109 12 L HN 0.509 nan 8.230 nan 0.000 0.462 13 I N 4.626 125.089 120.570 -0.179 0.000 2.328 13 I HA 0.603 4.773 4.170 0.000 0.000 0.287 13 I C 0.689 176.754 176.117 -0.086 0.000 1.012 13 I CA -0.016 61.220 61.300 -0.106 0.000 1.195 13 I CB 0.423 38.356 38.000 -0.112 0.000 1.350 13 I HN 0.871 nan 8.210 nan 0.000 0.464 14 G N 3.638 112.411 108.800 -0.045 0.000 2.582 14 G HA2 -0.045 3.915 3.960 0.000 0.000 0.222 14 G HA3 -0.045 3.915 3.960 0.000 0.000 0.222 14 G C -0.278 174.619 174.900 -0.006 0.000 1.311 14 G CA -0.352 44.735 45.100 -0.022 0.000 0.915 14 G HN 0.793 nan 8.290 nan 0.000 0.528 15 K N 0.612 121.018 120.400 0.009 0.000 2.401 15 K HA 0.641 4.961 4.320 0.000 0.000 0.278 15 K C -1.814 174.814 176.600 0.046 0.000 1.018 15 K CA -0.185 56.114 56.287 0.020 0.000 0.981 15 K CB -0.214 32.294 32.500 0.013 0.000 0.933 15 K HN 0.731 nan 8.250 nan 0.000 0.477 16 P HA 0.246 nan 4.420 nan 0.000 0.284 16 P C -0.914 176.408 177.300 0.038 0.000 1.343 16 P CA -0.435 62.719 63.100 0.091 0.000 0.826 16 P CB 0.513 32.255 31.700 0.069 0.000 0.956 17 K N 4.703 125.079 120.400 -0.041 0.000 2.218 17 K HA 0.176 4.496 4.320 0.000 0.000 0.276 17 K C -1.585 174.828 176.600 -0.312 0.000 1.022 17 K CA -1.473 54.599 56.287 -0.359 0.000 0.946 17 K CB 0.460 32.430 32.500 -0.884 0.000 1.000 17 K HN 0.214 nan 8.250 nan 0.000 0.468 18 P HA -0.133 nan 4.420 nan 0.000 0.216 18 P C -0.692 176.636 177.300 0.046 0.000 1.153 18 P CA 1.099 64.190 63.100 -0.015 0.000 0.844 18 P CB 0.174 31.881 31.700 0.013 0.000 0.787 19 Y N -1.211 118.969 120.300 -0.200 0.000 2.386 19 Y HA 0.473 5.023 4.550 0.000 0.000 0.334 19 Y C -0.805 174.955 175.900 -0.233 0.000 1.002 19 Y CA -1.590 56.439 58.100 -0.119 0.000 1.068 19 Y CB 0.697 39.136 38.460 -0.036 0.000 1.203 19 Y HN -0.230 nan 8.280 nan 0.000 0.443 20 Y N 2.402 122.334 120.300 -0.613 0.000 2.679 20 Y HA 0.582 5.132 4.550 0.000 0.000 0.331 20 Y C 0.090 175.417 175.900 -0.954 0.000 1.183 20 Y CA -0.695 57.084 58.100 -0.535 0.000 1.290 20 Y CB 1.009 39.383 38.460 -0.144 0.000 1.489 20 Y HN 0.611 nan 8.280 nan 0.000 0.583 21 E N -0.340 119.663 120.200 -0.328 0.000 2.355 21 E HA 0.493 4.844 4.350 0.000 0.000 0.261 21 E C -1.610 174.819 176.600 -0.285 0.000 0.943 21 E CA -0.782 55.426 56.400 -0.321 0.000 0.806 21 E CB 1.027 30.657 29.700 -0.116 0.000 1.286 21 E HN 0.344 nan 8.360 nan 0.000 0.424 22 I N 2.207 122.655 120.570 -0.204 0.000 2.517 22 I HA 0.294 4.464 4.170 0.000 0.000 0.285 22 I C 1.419 177.482 176.117 -0.090 0.000 1.106 22 I CA 1.385 62.581 61.300 -0.173 0.000 1.402 22 I CB 0.412 38.378 38.000 -0.056 0.000 1.399 22 I HN 0.753 nan 8.210 nan 0.000 0.535 23 G N 3.770 112.517 108.800 -0.089 0.000 2.213 23 G HA2 -0.258 3.702 3.960 0.000 0.000 0.236 23 G HA3 -0.258 3.702 3.960 0.000 0.000 0.236 23 G C 0.337 175.238 174.900 0.001 0.000 0.991 23 G CA -0.229 44.855 45.100 -0.026 0.000 0.629 23 G HN 0.587 nan 8.290 nan 0.000 0.517 24 E N 0.981 121.173 120.200 -0.013 0.000 2.376 24 E HA 0.420 4.770 4.350 0.000 0.000 0.266 24 E C 0.760 177.415 176.600 0.092 0.000 1.009 24 E CA -0.431 55.993 56.400 0.039 0.000 0.902 24 E CB 0.336 30.073 29.700 0.061 0.000 0.972 24 E HN 0.545 nan 8.360 nan 0.000 0.439 25 R N 2.717 123.263 120.500 0.076 0.000 2.604 25 R HA 0.588 4.928 4.340 0.000 0.000 0.287 25 R C -1.625 174.649 176.300 -0.043 0.000 0.970 25 R CA -0.700 55.448 56.100 0.081 0.000 0.946 25 R CB 1.697 32.072 30.300 0.125 0.000 1.127 25 R HN 0.350 nan 8.270 nan 0.000 0.473 26 V N 3.068 122.877 119.914 -0.175 0.000 2.760 26 V HA 0.396 4.516 4.120 0.000 0.000 0.309 26 V C -1.393 174.483 176.094 -0.363 0.000 1.077 26 V CA -0.708 61.385 62.300 -0.344 0.000 0.910 26 V CB 2.298 33.731 31.823 -0.650 0.000 1.008 26 V HN 0.969 nan 8.190 nan 0.000 0.424 27 D N 4.170 124.371 120.400 -0.332 0.000 2.228 27 D HA 0.436 5.076 4.640 0.000 0.000 0.247 27 D C -1.483 174.561 176.300 -0.426 0.000 0.995 27 D CA 0.024 53.867 54.000 -0.261 0.000 0.903 27 D CB 2.230 42.943 40.800 -0.145 0.000 1.205 27 D HN 0.481 nan 8.370 nan 0.000 0.459 28 Y N 0.154 120.358 120.300 -0.162 0.000 2.509 28 Y HA 0.284 4.834 4.550 0.000 0.000 0.341 28 Y C 0.539 176.349 175.900 -0.150 0.000 1.038 28 Y CA -0.888 57.109 58.100 -0.172 0.000 1.089 28 Y CB 2.067 40.376 38.460 -0.252 0.000 1.241 28 Y HN 0.203 nan 8.280 nan 0.000 0.468 29 K N 0.299 120.732 120.400 0.056 0.000 2.395 29 K HA 0.734 5.054 4.320 0.000 0.000 0.247 29 K C -1.472 175.145 176.600 0.028 0.000 0.973 29 K CA -0.721 55.572 56.287 0.009 0.000 0.828 29 K CB 1.450 33.949 32.500 -0.003 0.000 1.272 29 K HN 0.612 nan 8.250 nan 0.000 0.439 30 c N 2.431 121.057 118.600 0.044 0.000 2.637 30 c HA 0.182 4.752 4.570 0.000 0.000 0.418 30 c C 0.309 174.460 174.090 0.102 0.000 1.319 30 c CA -0.409 55.962 56.329 0.071 0.000 1.949 30 c CB -0.543 42.065 42.510 0.164 0.000 2.639 30 c HN 0.737 nan 8.230 nan 0.000 0.594 31 K N 1.979 122.427 120.400 0.081 0.000 2.276 31 K HA 0.100 4.420 4.320 0.000 0.000 0.259 31 K C 0.402 177.151 176.600 0.247 0.000 1.001 31 K CA -0.224 56.141 56.287 0.130 0.000 0.927 31 K CB 0.449 33.000 32.500 0.085 0.000 0.969 31 K HN 0.605 nan 8.250 nan 0.000 0.490 32 K N 0.925 121.438 120.400 0.188 0.000 2.504 32 K HA -0.178 4.142 4.320 0.000 0.000 0.278 32 K C 0.599 177.350 176.600 0.251 0.000 1.025 32 K CA 1.361 57.753 56.287 0.175 0.000 1.093 32 K CB -0.235 32.327 32.500 0.103 0.000 0.873 32 K HN 0.852 nan 8.250 nan 0.000 0.483 33 G N 3.003 111.932 108.800 0.215 0.000 2.213 33 G HA2 -0.252 3.708 3.960 0.000 0.000 0.226 33 G HA3 -0.252 3.708 3.960 0.000 0.000 0.226 33 G C -0.703 174.286 174.900 0.149 0.000 0.992 33 G CA 0.059 45.266 45.100 0.179 0.000 0.632 33 G HN 0.594 nan 8.290 nan 0.000 0.511 34 Y N 0.156 120.615 120.300 0.265 0.000 2.549 34 Y HA 0.729 5.279 4.550 0.000 0.000 0.339 34 Y C 0.299 176.416 175.900 0.362 0.000 1.053 34 Y CA -1.144 57.126 58.100 0.283 0.000 1.105 34 Y CB 1.483 40.035 38.460 0.153 0.000 1.258 34 Y HN 0.385 nan 8.280 nan 0.000 0.478 35 F N -0.146 119.969 119.950 0.275 0.000 2.599 35 F HA 0.632 5.159 4.527 0.000 0.000 0.311 35 F C -1.712 174.248 175.800 0.267 0.000 1.076 35 F CA -1.699 56.438 58.000 0.229 0.000 0.937 35 F CB 1.241 40.337 39.000 0.160 0.000 1.282 35 F HN 0.446 nan 8.300 nan 0.000 0.460 36 Y N 3.689 124.037 120.300 0.079 0.000 2.308 36 Y HA 0.726 5.276 4.550 0.000 0.000 0.329 36 Y C -1.059 174.832 175.900 -0.015 0.000 1.111 36 Y CA -1.034 57.057 58.100 -0.015 0.000 1.179 36 Y CB 1.004 39.483 38.460 0.031 0.000 1.201 36 Y HN 0.606 nan 8.280 nan 0.000 0.483 37 I N 8.344 128.455 120.570 -0.765 0.000 2.499 37 I HA 0.353 4.523 4.170 0.000 0.000 0.288 37 I C -2.393 173.205 176.117 -0.866 0.000 1.048 37 I CA -2.347 58.591 61.300 -0.604 0.000 1.062 37 I CB 1.920 39.762 38.000 -0.263 0.000 1.238 37 I HN 0.518 nan 8.210 nan 0.000 0.426 38 P HA 0.094 nan 4.420 nan 0.000 0.271 38 P C -2.226 174.983 177.300 -0.152 0.000 1.238 38 P CA -0.530 62.413 63.100 -0.262 0.000 0.794 38 P CB -0.023 31.663 31.700 -0.024 0.000 0.959 39 P HA 0.230 nan 4.420 nan 0.000 0.280 39 P C -0.338 176.998 177.300 0.061 0.000 1.431 39 P CA -0.076 63.038 63.100 0.024 0.000 1.058 39 P CB 0.214 31.931 31.700 0.028 0.000 1.521 40 L N 0.371 121.603 121.223 0.015 0.000 2.473 40 L HA 0.232 4.572 4.340 0.000 0.000 0.280 40 L C 1.081 178.034 176.870 0.139 0.000 1.266 40 L CA 0.138 55.002 54.840 0.041 0.000 0.824 40 L CB -0.418 41.626 42.059 -0.025 0.000 1.091 40 L HN -0.024 nan 8.230 nan 0.000 0.534 41 A N -0.485 122.397 122.820 0.103 0.000 2.312 41 A HA 0.574 4.894 4.320 0.000 0.000 0.326 41 A C 0.345 177.982 177.584 0.089 0.000 1.172 41 A CA 0.110 52.237 52.037 0.150 0.000 0.821 41 A CB 0.664 19.773 19.000 0.182 0.000 1.166 41 A HN 0.795 nan 8.150 nan 0.000 0.493 42 T N -0.425 114.192 114.554 0.104 0.000 3.269 42 T HA 0.356 4.706 4.350 0.000 0.000 0.269 42 T C 0.083 174.863 174.700 0.133 0.000 0.993 42 T CA -0.085 62.029 62.100 0.023 0.000 0.909 42 T CB -0.818 68.026 68.868 -0.041 0.000 1.115 42 T HN 0.955 nan 8.240 nan 0.000 0.543 43 H N -1.282 117.781 119.070 -0.012 0.000 2.985 43 H HA 0.751 5.307 4.556 0.000 0.000 0.360 43 H C -1.975 173.349 175.328 -0.007 0.000 1.221 43 H CA -0.609 55.428 56.048 -0.019 0.000 1.121 43 H CB 1.958 31.686 29.762 -0.058 0.000 1.854 43 H HN 0.146 nan 8.280 nan 0.000 0.551 44 T N 1.406 115.758 114.554 -0.337 0.000 2.868 44 T HA 0.615 4.965 4.350 0.000 0.000 0.306 44 T C -1.117 173.545 174.700 -0.064 0.000 1.224 44 T CA -0.604 61.301 62.100 -0.325 0.000 1.012 44 T CB 1.194 69.984 68.868 -0.129 0.000 1.221 44 T HN 0.539 nan 8.240 nan 0.000 0.499 45 I N 1.328 121.970 120.570 0.120 0.000 2.785 45 I HA 0.443 4.613 4.170 0.000 0.000 0.302 45 I C -0.142 176.133 176.117 0.264 0.000 1.069 45 I CA -1.035 60.415 61.300 0.250 0.000 1.045 45 I CB 2.092 40.171 38.000 0.132 0.000 1.236 45 I HN 0.640 nan 8.210 nan 0.000 0.429 46 c N 5.456 124.074 118.600 0.031 0.000 2.252 46 c HA 0.219 4.789 4.570 0.000 0.000 0.342 46 c C 0.439 174.375 174.090 -0.257 0.000 1.110 46 c CA -0.703 55.359 56.329 -0.445 0.000 1.581 46 c CB -1.858 40.143 42.510 -0.849 0.000 2.087 46 c HN 0.799 nan 8.230 nan 0.000 0.500 47 D N 3.929 124.232 120.400 -0.161 0.000 2.380 47 D HA 0.181 4.821 4.640 0.000 0.000 0.254 47 D C 1.456 177.705 176.300 -0.085 0.000 1.288 47 D CA 0.247 54.197 54.000 -0.084 0.000 1.008 47 D CB 0.349 41.130 40.800 -0.032 0.000 1.099 47 D HN 0.480 nan 8.370 nan 0.000 0.537 48 R N 0.444 120.929 120.500 -0.025 0.000 2.113 48 R HA -0.212 4.128 4.340 0.000 0.000 0.244 48 R C 1.781 178.112 176.300 0.052 0.000 1.142 48 R CA 2.236 58.345 56.100 0.016 0.000 0.953 48 R CB -2.044 28.267 30.300 0.019 0.000 0.860 48 R HN 0.682 nan 8.270 nan 0.000 0.438 49 N N -0.087 118.627 118.700 0.024 0.000 2.635 49 N HA -0.078 4.662 4.740 0.000 0.000 0.191 49 N C -0.321 175.242 175.510 0.088 0.000 1.155 49 N CA 1.019 54.093 53.050 0.039 0.000 0.927 49 N CB -0.471 38.025 38.487 0.015 0.000 0.976 49 N HN 0.799 nan 8.380 nan 0.000 0.448 50 H N -1.603 117.407 119.070 -0.100 0.000 2.770 50 H HA -0.156 4.400 4.556 0.000 0.000 0.309 50 H C -0.452 174.750 175.328 -0.209 0.000 1.206 50 H CA 0.987 56.947 56.048 -0.145 0.000 1.147 50 H CB -1.649 28.075 29.762 -0.063 0.000 1.422 50 H HN 0.373 nan 8.280 nan 0.000 0.420 51 T N -4.284 110.144 114.554 -0.209 0.000 2.896 51 T HA 0.476 4.826 4.350 0.000 0.000 0.297 51 T C -0.165 174.385 174.700 -0.250 0.000 1.108 51 T CA -1.057 60.917 62.100 -0.209 0.000 1.004 51 T CB 1.343 70.187 68.868 -0.041 0.000 1.159 51 T HN 0.308 nan 8.240 nan 0.000 0.499 52 W N 1.665 122.961 121.300 -0.007 0.000 2.311 52 W HA 0.512 5.172 4.660 0.000 0.000 0.310 52 W C 0.670 177.177 176.519 -0.021 0.000 1.274 52 W CA -1.164 56.166 57.345 -0.025 0.000 1.215 52 W CB 0.546 30.004 29.460 -0.003 0.000 1.227 52 W HN 0.523 nan 8.180 nan 0.000 0.523 53 L N 4.933 126.307 121.223 0.252 0.000 2.456 53 L HA 0.033 4.373 4.340 0.000 0.000 0.266 53 L C -1.588 175.339 176.870 0.095 0.000 1.258 53 L CA -1.597 53.311 54.840 0.114 0.000 0.823 53 L CB -0.488 41.602 42.059 0.051 0.000 1.100 53 L HN 0.128 nan 8.230 nan 0.000 0.531 54 P HA 0.148 nan 4.420 nan 0.000 0.268 54 P C -1.060 176.246 177.300 0.010 0.000 1.205 54 P CA 0.146 63.268 63.100 0.037 0.000 0.771 54 P CB 0.965 32.675 31.700 0.018 0.000 0.858 55 V N 1.888 121.826 119.914 0.039 0.000 2.903 55 V HA 0.534 4.654 4.120 0.000 0.000 0.289 55 V C -1.406 174.716 176.094 0.047 0.000 1.355 55 V CA -0.243 62.045 62.300 -0.018 0.000 0.953 55 V CB 1.987 33.786 31.823 -0.040 0.000 1.102 55 V HN 0.720 nan 8.190 nan 0.000 0.435 56 S N 3.161 118.792 115.700 -0.114 0.000 2.548 56 S HA 0.602 5.072 4.470 0.000 0.000 0.286 56 S C -0.619 173.787 174.600 -0.324 0.000 1.098 56 S CA -0.231 57.941 58.200 -0.047 0.000 0.930 56 S CB 1.806 64.992 63.200 -0.023 0.000 1.070 56 S HN 1.034 nan 8.310 nan 0.000 0.480 57 D N 0.210 120.459 120.400 -0.253 0.000 3.008 57 D HA 0.172 4.812 4.640 0.000 0.000 0.242 57 D C -0.285 175.856 176.300 -0.265 0.000 1.222 57 D CA -0.276 53.516 54.000 -0.346 0.000 0.883 57 D CB -0.204 40.461 40.800 -0.224 0.000 1.110 57 D HN 0.432 nan 8.370 nan 0.000 0.455 58 D N 0.020 120.261 120.400 -0.264 0.000 2.366 58 D HA 0.123 4.763 4.640 0.000 0.000 0.205 58 D C 1.979 177.982 176.300 -0.496 0.000 1.022 58 D CA 0.454 54.255 54.000 -0.332 0.000 0.868 58 D CB 0.270 40.944 40.800 -0.211 0.000 0.953 58 D HN 0.397 nan 8.370 nan 0.000 0.514 59 A N -0.177 122.444 122.820 -0.332 0.000 2.066 59 A HA -0.040 4.280 4.320 0.000 0.000 0.218 59 A C 1.136 178.514 177.584 -0.344 0.000 1.157 59 A CA 0.342 52.205 52.037 -0.289 0.000 0.670 59 A CB -0.207 18.794 19.000 0.001 0.000 0.804 59 A HN 0.259 nan 8.150 nan 0.000 0.453 60 c N 0.829 119.236 118.600 -0.322 0.000 2.227 60 c HA 0.541 5.111 4.570 0.000 0.000 0.333 60 c C -0.261 173.678 174.090 -0.251 0.000 1.145 60 c CA -0.918 55.294 56.329 -0.196 0.000 1.643 60 c CB -2.262 40.162 42.510 -0.144 0.000 2.185 60 c HN 0.482 nan 8.230 nan 0.000 0.497 61 Y N 1.402 121.595 120.300 -0.180 0.000 2.354 61 Y HA 0.427 4.977 4.550 0.000 0.000 0.322 61 Y C 0.916 176.833 175.900 0.028 0.000 1.253 61 Y CA -0.424 57.582 58.100 -0.156 0.000 1.272 61 Y CB 0.589 38.798 38.460 -0.418 0.000 1.255 61 Y HN 0.517 nan 8.280 nan 0.000 0.500 62 R N 1.799 122.386 120.500 0.145 0.000 2.357 62 R HA 0.119 4.459 4.340 0.000 0.000 0.296 62 R C -0.369 175.953 176.300 0.036 0.000 1.052 62 R CA -0.523 55.428 56.100 -0.248 0.000 0.988 62 R CB 0.552 30.504 30.300 -0.581 0.000 1.025 62 R HN 0.706 nan 8.270 nan 0.000 0.469 63 E N 1.700 121.946 120.200 0.077 0.000 2.437 63 E HA -0.036 4.314 4.350 0.000 0.000 0.263 63 E C -0.196 176.459 176.600 0.092 0.000 1.030 63 E CA 0.712 57.221 56.400 0.181 0.000 0.934 63 E CB 0.934 30.717 29.700 0.138 0.000 0.943 63 E HN 0.674 nan 8.360 nan 0.000 0.444 64 T N -0.974 113.604 114.554 0.039 0.000 2.948 64 T HA 0.476 4.826 4.350 0.000 0.000 0.285 64 T C 0.185 174.874 174.700 -0.019 0.000 1.019 64 T CA -0.914 61.214 62.100 0.046 0.000 1.013 64 T CB 1.036 69.955 68.868 0.084 0.000 1.117 64 T HN 0.427 nan 8.240 nan 0.000 0.533 65 c N 1.780 120.372 118.600 -0.014 0.000 2.399 65 c HA 0.681 5.251 4.570 0.000 0.000 0.348 65 c C -2.113 172.080 174.090 0.172 0.000 1.183 65 c CA -1.114 55.148 56.329 -0.113 0.000 2.023 65 c CB 0.626 42.703 42.510 -0.721 0.000 2.361 65 c HN 0.763 nan 8.230 nan 0.000 0.521 66 P HA 0.003 nan 4.420 nan 0.000 0.267 66 P C -0.815 176.758 177.300 0.454 0.000 1.200 66 P CA -0.022 63.257 63.100 0.298 0.000 0.772 66 P CB 0.161 32.029 31.700 0.280 0.000 0.855 67 Y N 3.002 123.383 120.300 0.136 0.000 2.610 67 Y HA 0.138 4.688 4.550 0.000 0.000 0.332 67 Y C -0.073 175.938 175.900 0.186 0.000 1.201 67 Y CA 0.228 58.365 58.100 0.062 0.000 1.465 67 Y CB -0.076 38.343 38.460 -0.069 0.000 1.283 67 Y HN 0.187 nan 8.280 nan 0.000 0.563 68 I N 8.348 128.660 120.570 -0.431 0.000 2.354 68 I HA 0.310 4.480 4.170 0.000 0.000 0.286 68 I C 0.097 175.747 176.117 -0.778 0.000 1.007 68 I CA -0.746 60.281 61.300 -0.456 0.000 1.167 68 I CB 0.985 38.796 38.000 -0.314 0.000 1.320 68 I HN 0.585 nan 8.210 nan 0.000 0.458 69 R N 3.879 124.010 120.500 -0.614 0.000 2.623 69 R HA 0.045 4.385 4.340 0.000 0.000 0.271 69 R C -0.486 175.724 176.300 -0.150 0.000 1.043 69 R CA -0.437 55.454 56.100 -0.349 0.000 1.083 69 R CB 0.478 30.724 30.300 -0.090 0.000 0.974 69 R HN 0.443 nan 8.270 nan 0.000 0.436 70 D N 5.275 125.638 120.400 -0.061 0.000 2.531 70 D HA 0.012 4.652 4.640 0.000 0.000 0.239 70 D C -2.131 174.158 176.300 -0.017 0.000 1.144 70 D CA -0.657 53.335 54.000 -0.014 0.000 0.869 70 D CB 0.475 41.278 40.800 0.004 0.000 1.160 70 D HN 0.257 nan 8.370 nan 0.000 0.484 71 P HA -0.036 nan 4.420 nan 0.000 0.266 71 P C 0.004 177.253 177.300 -0.086 0.000 1.195 71 P CA -0.610 62.458 63.100 -0.053 0.000 0.768 71 P CB 0.424 32.092 31.700 -0.054 0.000 0.838 72 L N 4.236 125.392 121.223 -0.111 0.000 2.559 72 L HA 0.006 4.346 4.340 0.000 0.000 0.274 72 L C 0.880 177.607 176.870 -0.238 0.000 1.205 72 L CA 0.829 55.585 54.840 -0.140 0.000 0.907 72 L CB -1.236 40.749 42.059 -0.122 0.000 1.153 72 L HN 0.458 nan 8.230 nan 0.000 0.490 73 N N 2.372 120.899 118.700 -0.288 0.000 2.863 73 N HA -0.173 4.567 4.740 0.000 0.000 0.245 73 N C 0.273 175.585 175.510 -0.330 0.000 1.001 73 N CA 1.175 53.922 53.050 -0.506 0.000 0.901 73 N CB -1.312 36.477 38.487 -1.163 0.000 1.124 73 N HN 0.878 nan 8.380 nan 0.000 0.582 74 G N -0.709 107.991 108.800 -0.167 0.000 3.247 74 G HA2 0.690 4.650 3.960 0.000 0.000 0.199 74 G HA3 0.690 4.650 3.960 0.000 0.000 0.199 74 G C -1.170 173.721 174.900 -0.015 0.000 1.172 74 G CA -0.100 44.963 45.100 -0.062 0.000 0.844 74 G HN 0.129 nan 8.290 nan 0.000 0.619 75 Q N -1.212 118.610 119.800 0.037 0.000 2.430 75 Q HA 0.513 4.853 4.340 0.000 0.000 0.253 75 Q C -1.499 174.506 176.000 0.007 0.000 0.945 75 Q CA -0.684 55.131 55.803 0.020 0.000 0.964 75 Q CB 1.860 30.602 28.738 0.006 0.000 1.460 75 Q HN 0.883 nan 8.270 nan 0.000 0.428 76 A N 2.656 125.441 122.820 -0.057 0.000 2.260 76 A HA 0.611 4.931 4.320 0.000 0.000 0.312 76 A C -0.428 177.017 177.584 -0.232 0.000 1.321 76 A CA -0.417 51.455 52.037 -0.275 0.000 0.928 76 A CB 0.321 19.166 19.000 -0.259 0.000 1.158 76 A HN 0.586 nan 8.150 nan 0.000 0.542 77 V N 1.220 120.966 119.914 -0.280 0.000 2.378 77 V HA 0.593 4.713 4.120 0.000 0.000 0.288 77 V C -3.006 172.959 176.094 -0.215 0.000 1.016 77 V CA -2.717 59.478 62.300 -0.174 0.000 0.840 77 V CB 1.221 32.970 31.823 -0.123 0.000 0.994 77 V HN 0.573 nan 8.190 nan 0.000 0.431 78 P HA 0.221 nan 4.420 nan 0.000 0.262 78 P C 0.584 177.808 177.300 -0.127 0.000 1.199 78 P CA 0.339 63.293 63.100 -0.243 0.000 0.763 78 P CB 1.082 32.616 31.700 -0.276 0.000 0.790 79 A N 3.954 126.727 122.820 -0.078 0.000 2.310 79 A HA 0.037 4.357 4.320 0.000 0.000 0.230 79 A C 0.829 178.406 177.584 -0.011 0.000 1.294 79 A CA 0.418 52.444 52.037 -0.018 0.000 0.898 79 A CB -0.855 18.183 19.000 0.063 0.000 0.917 79 A HN 0.570 nan 8.150 nan 0.000 0.491 80 N N -1.903 116.759 118.700 -0.062 0.000 1.938 80 N HA 0.072 4.813 4.740 0.000 0.000 0.225 80 N C 0.938 176.367 175.510 -0.135 0.000 1.400 80 N CA 0.533 53.511 53.050 -0.120 0.000 0.772 80 N CB 0.703 39.046 38.487 -0.241 0.000 1.124 80 N HN 0.586 nan 8.380 nan 0.000 0.513 81 G N 1.565 110.313 108.800 -0.086 0.000 2.168 81 G HA2 -0.274 3.686 3.960 0.000 0.000 0.263 81 G HA3 -0.274 3.686 3.960 0.000 0.000 0.263 81 G C 0.109 175.015 174.900 0.010 0.000 0.977 81 G CA 1.366 46.447 45.100 -0.032 0.000 0.659 81 G HN 0.496 nan 8.290 nan 0.000 0.533 82 T N -1.911 112.612 114.554 -0.052 0.000 2.906 82 T HA 0.638 4.988 4.350 0.000 0.000 0.295 82 T C 0.190 174.944 174.700 0.089 0.000 1.061 82 T CA -0.500 61.621 62.100 0.035 0.000 1.000 82 T CB 1.277 70.058 68.868 -0.145 0.000 1.103 82 T HN 0.222 nan 8.240 nan 0.000 0.486 83 Y N 0.915 121.285 120.300 0.116 0.000 2.531 83 Y HA 0.387 4.937 4.550 0.000 0.000 0.249 83 Y C 1.260 177.218 175.900 0.097 0.000 1.168 83 Y CA -0.638 57.569 58.100 0.179 0.000 1.226 83 Y CB 0.281 38.870 38.460 0.214 0.000 1.177 83 Y HN 0.598 nan 8.280 nan 0.000 0.527 84 E N 0.936 121.278 120.200 0.237 0.000 2.442 84 E HA 0.027 4.377 4.350 0.000 0.000 0.260 84 E C -0.231 176.441 176.600 0.120 0.000 1.148 84 E CA -0.296 56.181 56.400 0.128 0.000 0.976 84 E CB 0.412 30.177 29.700 0.108 0.000 0.967 84 E HN 0.169 nan 8.360 nan 0.000 0.454 85 F N -0.762 119.188 119.950 -0.001 0.000 2.450 85 F HA 0.453 4.980 4.527 0.000 0.000 0.339 85 F C 1.202 176.846 175.800 -0.260 0.000 1.146 85 F CA -0.297 57.621 58.000 -0.136 0.000 1.267 85 F CB 0.303 39.200 39.000 -0.172 0.000 1.178 85 F HN 0.555 nan 8.300 nan 0.000 0.585 86 G N 0.913 109.769 108.800 0.092 0.000 2.195 86 G HA2 -0.224 3.736 3.960 0.000 0.000 0.224 86 G HA3 -0.224 3.736 3.960 0.000 0.000 0.224 86 G C -0.522 174.091 174.900 -0.478 0.000 0.990 86 G CA 0.030 44.977 45.100 -0.256 0.000 0.639 86 G HN 0.848 nan 8.290 nan 0.000 0.514 87 Y N -0.027 120.349 120.300 0.126 0.000 2.598 87 Y HA 0.799 5.349 4.550 0.000 0.000 0.340 87 Y C 0.450 176.474 175.900 0.207 0.000 1.038 87 Y CA -1.068 57.110 58.100 0.129 0.000 1.100 87 Y CB 1.266 39.767 38.460 0.068 0.000 1.281 87 Y HN 0.132 nan 8.280 nan 0.000 0.488 88 Q N 0.903 120.929 119.800 0.376 0.000 2.240 88 Q HA 0.656 4.996 4.340 0.000 0.000 0.260 88 Q C -1.239 174.854 176.000 0.154 0.000 1.018 88 Q CA -0.919 55.064 55.803 0.300 0.000 0.898 88 Q CB 1.961 30.827 28.738 0.214 0.000 1.301 88 Q HN 0.602 nan 8.270 nan 0.000 0.469 89 M N 0.746 120.339 119.600 -0.011 0.000 2.326 89 M HA 0.381 4.861 4.480 0.000 0.000 0.306 89 M C -1.891 174.142 176.300 -0.445 0.000 1.054 89 M CA -0.269 54.819 55.300 -0.354 0.000 0.922 89 M CB 1.650 33.794 32.600 -0.761 0.000 1.632 89 M HN 0.601 nan 8.290 nan 0.000 0.436 90 H N 3.691 122.430 119.070 -0.552 0.000 2.472 90 H HA 0.552 5.108 4.556 0.000 0.000 0.338 90 H C -1.823 173.113 175.328 -0.653 0.000 1.133 90 H CA -0.288 55.510 56.048 -0.416 0.000 1.216 90 H CB 0.962 30.595 29.762 -0.215 0.000 1.497 90 H HN 0.721 nan 8.280 nan 0.000 0.500 91 F N 4.454 124.361 119.950 -0.071 0.000 2.493 91 F HA 0.419 4.946 4.527 0.000 0.000 0.329 91 F C -0.093 175.748 175.800 0.068 0.000 1.126 91 F CA -0.669 57.311 58.000 -0.033 0.000 0.937 91 F CB 1.331 40.245 39.000 -0.143 0.000 1.146 91 F HN 0.266 nan 8.300 nan 0.000 0.442 92 I N 1.768 122.471 120.570 0.221 0.000 2.582 92 I HA 0.471 4.641 4.170 0.000 0.000 0.292 92 I C -1.118 175.061 176.117 0.103 0.000 1.066 92 I CA -0.689 60.706 61.300 0.158 0.000 1.053 92 I CB 1.838 39.907 38.000 0.114 0.000 1.241 92 I HN 0.423 nan 8.210 nan 0.000 0.421 93 c N 4.173 122.830 118.600 0.095 0.000 2.330 93 c HA 0.324 4.894 4.570 0.000 0.000 0.344 93 c C 0.797 174.953 174.090 0.110 0.000 1.273 93 c CA -0.529 55.850 56.329 0.083 0.000 1.879 93 c CB -0.174 42.395 42.510 0.098 0.000 2.376 93 c HN 0.814 nan 8.230 nan 0.000 0.534 94 N N 1.412 120.171 118.700 0.098 0.000 2.273 94 N HA 0.302 5.042 4.740 0.000 0.000 0.227 94 N C 0.310 175.943 175.510 0.206 0.000 1.292 94 N CA 0.156 53.286 53.050 0.133 0.000 0.875 94 N CB 0.417 38.972 38.487 0.114 0.000 1.105 94 N HN 0.864 nan 8.380 nan 0.000 0.434 95 E N -0.013 120.278 120.200 0.152 0.000 2.442 95 E HA 0.290 4.640 4.350 0.000 0.000 0.262 95 E C 1.247 177.924 176.600 0.129 0.000 1.004 95 E CA 0.107 56.577 56.400 0.117 0.000 0.928 95 E CB -0.323 29.419 29.700 0.071 0.000 0.937 95 E HN 0.827 nan 8.360 nan 0.000 0.446 96 G N 0.324 109.145 108.800 0.034 0.000 2.199 96 G HA2 -0.217 3.743 3.960 0.000 0.000 0.254 96 G HA3 -0.217 3.743 3.960 0.000 0.000 0.254 96 G C 0.064 174.777 174.900 -0.310 0.000 0.982 96 G CA 0.584 45.598 45.100 -0.144 0.000 0.632 96 G HN 0.861 nan 8.290 nan 0.000 0.529 97 Y N -0.521 119.836 120.300 0.095 0.000 2.536 97 Y HA 0.685 5.235 4.550 0.000 0.000 0.347 97 Y C 0.064 176.080 175.900 0.194 0.000 1.000 97 Y CA -1.202 56.977 58.100 0.132 0.000 1.051 97 Y CB 1.644 40.134 38.460 0.049 0.000 1.259 97 Y HN 0.421 nan 8.280 nan 0.000 0.468 98 Y N 0.242 120.634 120.300 0.153 0.000 2.536 98 Y HA 0.744 5.294 4.550 -0.000 0.000 0.347 98 Y C -1.575 174.361 175.900 0.060 0.000 1.000 98 Y CA -2.176 55.972 58.100 0.080 0.000 1.051 98 Y CB 0.872 39.356 38.460 0.039 0.000 1.259 98 Y HN 0.646 nan 8.280 nan 0.000 0.468 99 L N 4.408 125.618 121.223 -0.022 0.000 2.375 99 L HA 0.656 4.996 4.340 0.000 0.000 0.271 99 L C -0.790 175.972 176.870 -0.180 0.000 1.107 99 L CA -0.989 53.771 54.840 -0.133 0.000 0.806 99 L CB 0.851 42.886 42.059 -0.039 0.000 1.146 99 L HN 0.799 nan 8.230 nan 0.000 0.447 100 I N 2.059 122.491 120.570 -0.230 0.000 2.439 100 I HA 0.813 4.983 4.170 0.000 0.000 0.285 100 I C 0.078 176.102 176.117 -0.154 0.000 1.021 100 I CA -0.136 61.067 61.300 -0.163 0.000 1.091 100 I CB 1.443 39.334 38.000 -0.182 0.000 1.242 100 I HN 0.756 nan 8.210 nan 0.000 0.439 101 G N 3.707 112.440 108.800 -0.111 0.000 2.898 101 G HA2 -0.077 3.883 3.960 0.000 0.000 0.267 101 G HA3 -0.077 3.883 3.960 0.000 0.000 0.267 101 G C -0.298 174.508 174.900 -0.156 0.000 1.061 101 G CA -0.085 44.944 45.100 -0.118 0.000 1.230 101 G HN 1.215 nan 8.290 nan 0.000 0.569 102 E N -0.886 119.242 120.200 -0.121 0.000 7.104 102 E HA -0.154 4.196 4.350 0.000 0.000 0.195 102 E C 0.976 177.492 176.600 -0.140 0.000 1.022 102 E CA 0.802 57.125 56.400 -0.128 0.000 1.596 102 E CB -0.688 28.929 29.700 -0.138 0.000 0.920 102 E HN 1.031 nan 8.360 nan 0.000 0.283 103 E N 2.947 123.086 120.200 -0.103 0.000 2.502 103 E HA 0.183 4.533 4.350 0.000 0.000 0.194 103 E C 0.563 177.087 176.600 -0.127 0.000 1.062 103 E CA 0.278 56.634 56.400 -0.074 0.000 0.867 103 E CB 0.556 30.179 29.700 -0.129 0.000 0.888 103 E HN 0.413 nan 8.360 nan 0.000 0.510 104 I N 1.409 121.901 120.570 -0.131 0.000 2.607 104 I HA 0.317 4.487 4.170 0.000 0.000 0.290 104 I C -1.158 174.826 176.117 -0.221 0.000 1.129 104 I CA -0.941 60.228 61.300 -0.217 0.000 1.042 104 I CB 2.234 40.037 38.000 -0.328 0.000 1.242 104 I HN 0.074 nan 8.210 nan 0.000 0.421 105 L N 6.380 127.512 121.223 -0.152 0.000 2.362 105 L HA 0.490 4.830 4.340 0.000 0.000 0.275 105 L C -1.166 175.749 176.870 0.076 0.000 0.998 105 L CA -0.719 54.082 54.840 -0.066 0.000 0.820 105 L CB 1.834 43.927 42.059 0.057 0.000 1.270 105 L HN 0.440 nan 8.230 nan 0.000 0.415 106 Y N 1.385 121.867 120.300 0.303 0.000 2.319 106 Y HA 0.137 4.687 4.550 -0.000 0.000 0.328 106 Y C 0.594 176.676 175.900 0.303 0.000 1.133 106 Y CA -0.337 57.923 58.100 0.267 0.000 1.265 106 Y CB 1.365 39.901 38.460 0.127 0.000 1.218 106 Y HN 0.494 nan 8.280 nan 0.000 0.508 107 c N 5.418 124.177 118.600 0.266 0.000 2.125 107 c HA 0.389 4.959 4.570 0.000 0.000 0.355 107 c C -0.128 173.905 174.090 -0.095 0.000 1.047 107 c CA -0.600 55.573 56.329 -0.260 0.000 1.501 107 c CB -2.205 39.875 42.510 -0.716 0.000 1.783 107 c HN 0.856 nan 8.230 nan 0.000 0.455 108 E N 2.092 122.251 120.200 -0.068 0.000 2.280 108 E HA 0.437 4.787 4.350 0.000 0.000 0.264 108 E C -0.758 175.718 176.600 -0.207 0.000 1.064 108 E CA -0.633 55.699 56.400 -0.113 0.000 0.900 108 E CB 1.093 30.747 29.700 -0.078 0.000 1.123 108 E HN 0.561 nan 8.360 nan 0.000 0.418 109 L N 1.433 122.423 121.223 -0.389 0.000 2.264 109 L HA 0.383 4.723 4.340 0.000 0.000 0.287 109 L C -0.778 175.920 176.870 -0.287 0.000 1.039 109 L CA -0.153 54.412 54.840 -0.458 0.000 0.829 109 L CB -0.196 41.252 42.059 -1.019 0.000 1.211 109 L HN 0.452 nan 8.230 nan 0.000 0.427 110 K N 3.847 124.142 120.400 -0.175 0.000 2.347 110 K HA 0.757 5.077 4.320 0.000 0.000 0.262 110 K C 0.725 177.271 176.600 -0.090 0.000 1.052 110 K CA -0.058 56.160 56.287 -0.116 0.000 0.946 110 K CB 0.217 32.673 32.500 -0.074 0.000 1.220 110 K HN 1.407 nan 8.250 nan 0.000 0.450 111 G N 0.990 109.739 108.800 -0.086 0.000 2.588 111 G HA2 -0.275 3.685 3.960 0.000 0.000 0.273 111 G HA3 -0.275 3.685 3.960 0.000 0.000 0.273 111 G C 1.341 176.210 174.900 -0.051 0.000 1.211 111 G CA 0.713 45.779 45.100 -0.055 0.000 0.958 111 G HN 1.187 nan 8.290 nan 0.000 0.543 112 S N -0.145 115.538 115.700 -0.029 0.000 2.524 112 S HA 0.498 4.968 4.470 0.000 0.000 0.215 112 S C 0.536 175.126 174.600 -0.017 0.000 0.986 112 S CA 0.763 58.959 58.200 -0.007 0.000 0.911 112 S CB 0.754 63.960 63.200 0.011 0.000 0.805 112 S HN 0.827 nan 8.310 nan 0.000 0.501 113 V N 1.550 121.440 119.914 -0.041 0.000 2.667 113 V HA 0.787 4.907 4.120 0.000 0.000 0.308 113 V C -0.102 175.950 176.094 -0.070 0.000 1.048 113 V CA -1.222 61.050 62.300 -0.048 0.000 0.928 113 V CB 1.518 33.315 31.823 -0.042 0.000 1.004 113 V HN 0.251 nan 8.190 nan 0.000 0.444 114 A N 5.302 128.084 122.820 -0.064 0.000 2.276 114 A HA 0.904 5.224 4.320 0.000 0.000 0.316 114 A C -0.479 177.011 177.584 -0.156 0.000 1.229 114 A CA -0.422 51.559 52.037 -0.093 0.000 0.851 114 A CB 0.295 19.284 19.000 -0.018 0.000 1.165 114 A HN 0.981 nan 8.150 nan 0.000 0.513 115 I N -2.636 117.819 120.570 -0.191 0.000 3.095 115 I HA 0.691 4.861 4.170 0.000 0.000 0.310 115 I C -1.293 174.701 176.117 -0.204 0.000 1.196 115 I CA -1.444 59.751 61.300 -0.176 0.000 0.985 115 I CB 1.661 39.639 38.000 -0.035 0.000 1.250 115 I HN 0.661 nan 8.210 nan 0.000 0.446 116 W N 2.064 123.406 121.300 0.070 0.000 2.315 116 W HA 0.394 5.054 4.660 -0.000 0.000 0.316 116 W C 1.884 178.440 176.519 0.062 0.000 1.211 116 W CA 0.048 57.439 57.345 0.077 0.000 1.201 116 W CB 1.625 31.131 29.460 0.077 0.000 1.184 116 W HN 0.777 nan 8.180 nan 0.000 0.544 117 S N 1.977 117.888 115.700 0.352 0.000 2.359 117 S HA -0.068 4.402 4.470 0.000 0.000 0.223 117 S C 0.953 175.651 174.600 0.163 0.000 1.039 117 S CA 1.182 59.518 58.200 0.227 0.000 1.042 117 S CB -0.707 62.655 63.200 0.271 0.000 0.915 117 S HN 0.574 nan 8.310 nan 0.000 0.439 118 G N 0.332 109.222 108.800 0.150 0.000 3.209 118 G HA2 0.583 4.543 3.960 0.000 0.000 0.236 118 G HA3 0.583 4.543 3.960 0.000 0.000 0.236 118 G C -1.467 173.454 174.900 0.035 0.000 1.329 118 G CA -0.992 44.145 45.100 0.063 0.000 1.015 118 G HN 0.435 nan 8.290 nan 0.000 0.571 119 K N 0.687 121.060 120.400 -0.045 0.000 2.206 119 K HA 0.484 4.804 4.320 0.000 0.000 0.264 119 K C -2.430 174.038 176.600 -0.220 0.000 0.967 119 K CA -1.533 54.699 56.287 -0.091 0.000 0.844 119 K CB 1.552 34.006 32.500 -0.077 0.000 1.099 119 K HN 0.060 nan 8.250 nan 0.000 0.441 120 P HA -0.004 nan 4.420 nan 0.000 0.263 120 P C -2.497 174.459 177.300 -0.573 0.000 1.175 120 P CA -0.588 62.179 63.100 -0.555 0.000 0.761 120 P CB 0.009 31.495 31.700 -0.355 0.000 0.794 121 P HA 0.268 nan 4.420 nan 0.000 0.279 121 P C -0.455 176.603 177.300 -0.402 0.000 1.282 121 P CA -0.076 62.691 63.100 -0.555 0.000 0.788 121 P CB 0.505 31.838 31.700 -0.613 0.000 1.139 122 I N -0.650 119.742 120.570 -0.296 0.000 2.693 122 I HA 0.284 4.454 4.170 0.000 0.000 0.303 122 I C -0.503 175.474 176.117 -0.235 0.000 1.025 122 I CA -0.938 60.220 61.300 -0.236 0.000 1.086 122 I CB 1.380 39.260 38.000 -0.200 0.000 1.268 122 I HN 0.283 nan 8.210 nan 0.000 0.440 123 c N 3.469 121.949 118.600 -0.201 0.000 2.301 123 c HA 0.530 5.100 4.570 0.000 0.000 0.323 123 c C 0.381 174.411 174.090 -0.100 0.000 1.265 123 c CA -0.526 55.700 56.329 -0.172 0.000 1.503 123 c CB 0.724 43.139 42.510 -0.159 0.000 2.195 123 c HN 0.708 nan 8.230 nan 0.000 0.477 124 E N 1.174 121.267 120.200 -0.179 0.000 2.212 124 E HA 0.569 4.919 4.350 0.000 0.000 0.270 124 E C 0.740 177.528 176.600 0.313 0.000 0.956 124 E CA -0.284 56.092 56.400 -0.041 0.000 0.825 124 E CB 0.954 30.440 29.700 -0.356 0.000 1.167 124 E HN 0.543 nan 8.360 nan 0.000 0.400 125 K N 1.858 122.420 120.400 0.269 0.000 2.589 125 K HA 0.243 4.563 4.320 0.000 0.000 0.192 125 K C 0.647 177.213 176.600 -0.057 0.000 1.029 125 K CA 0.756 57.031 56.287 -0.021 0.000 1.031 125 K CB -1.296 31.206 32.500 0.003 0.000 0.821 125 K HN 0.492 nan 8.250 nan 0.000 0.502 126 V N 0.000 120.042 119.914 0.213 0.000 2.409 126 V HA 0.000 4.120 4.120 0.000 0.000 0.244 126 V CA 0.000 62.306 62.300 0.010 0.000 1.235 126 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556