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 1ckl_1_A 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 0.000 174.218 174.090 0.214 0.000 1.270 1 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 1 c CB 0.000 42.121 42.510 -0.648 0.000 2.134 2 E N 0.281 120.688 120.200 0.346 0.000 4.111 2 E HA 0.301 4.651 4.350 -0.001 0.000 0.312 2 E C -0.609 176.371 176.600 0.634 0.000 1.208 2 E CA -0.459 56.182 56.400 0.401 0.000 1.785 2 E CB 0.274 30.133 29.700 0.265 0.000 1.660 2 E HN 0.592 nan 8.360 nan 0.000 0.734 3 E N 2.373 122.817 120.200 0.407 0.000 2.344 3 E HA 0.094 4.443 4.350 -0.001 0.000 0.270 3 E C -2.168 174.508 176.600 0.126 0.000 1.021 3 E CA -1.256 55.336 56.400 0.321 0.000 0.887 3 E CB 0.224 30.020 29.700 0.160 0.000 0.997 3 E HN 0.136 nan 8.360 nan 0.000 0.429 4 P HA 0.064 nan 4.420 nan 0.000 0.270 4 P C -2.383 174.722 177.300 -0.325 0.000 1.223 4 P CA -1.044 61.558 63.100 -0.829 0.000 0.785 4 P CB -0.158 30.854 31.700 -1.147 0.000 0.923 5 P HA 0.042 nan 4.420 nan 0.000 0.271 5 P C -0.242 176.839 177.300 -0.366 0.000 1.233 5 P CA 0.431 63.337 63.100 -0.323 0.000 0.795 5 P CB -0.020 31.409 31.700 -0.453 0.000 0.936 6 T N -1.580 112.635 114.554 -0.565 0.000 2.863 6 T HA 0.736 5.085 4.350 -0.001 0.000 0.285 6 T C -0.721 173.524 174.700 -0.758 0.000 1.009 6 T CA -0.537 61.323 62.100 -0.400 0.000 0.989 6 T CB 0.619 69.378 68.868 -0.183 0.000 1.004 6 T HN 0.065 nan 8.240 nan 0.000 0.455 7 F N 0.165 120.085 119.950 -0.051 0.000 2.611 7 F HA 0.520 5.046 4.527 -0.001 0.000 0.324 7 F C 1.566 177.314 175.800 -0.087 0.000 1.061 7 F CA -1.353 56.582 58.000 -0.109 0.000 0.954 7 F CB 2.009 40.879 39.000 -0.216 0.000 1.301 7 F HN 0.736 nan 8.300 nan 0.000 0.482 8 E N 0.381 120.651 120.200 0.116 0.000 2.299 8 E HA 0.058 4.407 4.350 -0.001 0.000 0.193 8 E C 1.216 177.762 176.600 -0.091 0.000 0.998 8 E CA 0.992 57.415 56.400 0.038 0.000 0.851 8 E CB 0.248 29.981 29.700 0.055 0.000 0.795 8 E HN 0.717 nan 8.360 nan 0.000 0.492 9 A N -0.032 122.651 122.820 -0.229 0.000 2.211 9 A HA 0.322 4.642 4.320 -0.001 0.000 0.208 9 A C 0.786 178.083 177.584 -0.478 0.000 1.250 9 A CA -0.244 51.350 52.037 -0.738 0.000 0.935 9 A CB 0.365 18.958 19.000 -0.679 0.000 0.982 9 A HN 0.120 nan 8.150 nan 0.000 0.490 10 M N 0.624 120.120 119.600 -0.174 0.000 2.404 10 M HA 0.414 4.894 4.480 -0.001 0.000 0.338 10 M C -1.032 175.377 176.300 0.181 0.000 1.150 10 M CA 0.014 55.292 55.300 -0.037 0.000 1.016 10 M CB 2.070 34.543 32.600 -0.211 0.000 1.672 10 M HN 0.181 nan 8.290 nan 0.000 0.448 11 E N 1.988 122.320 120.200 0.221 0.000 2.210 11 E HA 0.379 4.728 4.350 -0.001 0.000 0.266 11 E C -1.407 175.299 176.600 0.177 0.000 0.883 11 E CA -0.957 55.559 56.400 0.193 0.000 0.761 11 E CB 2.481 32.233 29.700 0.088 0.000 1.156 11 E HN 0.473 nan 8.360 nan 0.000 0.412 12 L N 3.592 124.804 121.223 -0.018 0.000 2.483 12 L HA 0.181 4.521 4.340 -0.001 0.000 0.275 12 L C -0.758 175.979 176.870 -0.222 0.000 1.220 12 L CA 0.540 55.097 54.840 -0.472 0.000 0.833 12 L CB 0.356 42.110 42.059 -0.508 0.000 1.102 12 L HN 0.486 nan 8.230 nan 0.000 0.490 13 I N 4.229 124.658 120.570 -0.236 0.000 2.385 13 I HA 0.582 4.752 4.170 -0.001 0.000 0.294 13 I C 0.813 176.869 176.117 -0.103 0.000 0.988 13 I CA 0.002 61.234 61.300 -0.115 0.000 1.265 13 I CB 0.865 38.815 38.000 -0.083 0.000 1.388 13 I HN 0.923 nan 8.210 nan 0.000 0.480 14 G N 5.025 113.792 108.800 -0.055 0.000 2.787 14 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.685 14 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.685 14 G C -0.765 174.117 174.900 -0.029 0.000 1.437 14 G CA -0.880 44.201 45.100 -0.032 0.000 0.872 14 G HN 0.635 nan 8.290 nan 0.000 0.566 15 K N 1.198 121.594 120.400 -0.007 0.000 2.218 15 K HA 0.431 4.750 4.320 -0.001 0.000 0.276 15 K C -2.170 174.445 176.600 0.024 0.000 1.022 15 K CA -1.260 55.027 56.287 -0.000 0.000 0.946 15 K CB 0.689 33.190 32.500 0.001 0.000 1.000 15 K HN 0.318 nan 8.250 nan 0.000 0.468 16 P HA -0.019 nan 4.420 nan 0.000 0.264 16 P C -0.769 176.560 177.300 0.048 0.000 1.183 16 P CA 0.315 63.466 63.100 0.084 0.000 0.763 16 P CB 0.474 32.207 31.700 0.055 0.000 0.807 17 K N 4.462 124.863 120.400 0.001 0.000 2.139 17 K HA 0.289 4.608 4.320 -0.001 0.000 0.243 17 K C -1.556 174.945 176.600 -0.165 0.000 0.983 17 K CA -1.623 54.522 56.287 -0.237 0.000 0.890 17 K CB 0.903 32.992 32.500 -0.686 0.000 1.090 17 K HN 0.290 nan 8.250 nan 0.000 0.445 18 P HA -0.105 nan 4.420 nan 0.000 0.220 18 P C -0.479 176.865 177.300 0.074 0.000 1.154 18 P CA 1.144 64.252 63.100 0.013 0.000 0.830 18 P CB 0.351 32.064 31.700 0.021 0.000 0.803 19 Y N -0.447 119.753 120.300 -0.167 0.000 2.477 19 Y HA 0.553 5.103 4.550 -0.000 0.000 0.347 19 Y C -1.532 174.224 175.900 -0.240 0.000 0.981 19 Y CA -1.536 56.503 58.100 -0.101 0.000 1.033 19 Y CB 1.317 39.734 38.460 -0.072 0.000 1.245 19 Y HN -0.278 nan 8.280 nan 0.000 0.455 20 Y N 3.540 123.429 120.300 -0.685 0.000 2.361 20 Y HA 0.371 4.921 4.550 -0.001 0.000 0.337 20 Y C -0.124 175.277 175.900 -0.832 0.000 0.965 20 Y CA -1.039 56.769 58.100 -0.486 0.000 1.091 20 Y CB 1.692 40.129 38.460 -0.040 0.000 1.182 20 Y HN 0.580 nan 8.280 nan 0.000 0.450 21 E N 3.038 123.017 120.200 -0.369 0.000 2.390 21 E HA 0.238 4.587 4.350 -0.001 0.000 0.261 21 E C -0.359 176.164 176.600 -0.127 0.000 1.076 21 E CA -0.446 55.863 56.400 -0.152 0.000 0.905 21 E CB 1.119 30.850 29.700 0.051 0.000 0.984 21 E HN 0.509 nan 8.360 nan 0.000 0.427 22 I N 1.723 122.201 120.570 -0.153 0.000 2.752 22 I HA -0.082 4.087 4.170 -0.001 0.000 0.289 22 I C 1.360 177.392 176.117 -0.141 0.000 1.197 22 I CA 1.153 62.294 61.300 -0.265 0.000 1.432 22 I CB 0.077 37.880 38.000 -0.327 0.000 1.359 22 I HN 0.934 nan 8.210 nan 0.000 0.571 23 G N 4.284 113.001 108.800 -0.139 0.000 2.175 23 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.244 23 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.244 23 G C 0.160 175.049 174.900 -0.019 0.000 0.982 23 G CA -0.478 44.584 45.100 -0.063 0.000 0.641 23 G HN 0.638 nan 8.290 nan 0.000 0.527 24 E N 0.437 120.625 120.200 -0.020 0.000 2.338 24 E HA 0.391 4.741 4.350 -0.001 0.000 0.272 24 E C 0.348 177.030 176.600 0.137 0.000 1.029 24 E CA -0.438 56.007 56.400 0.074 0.000 0.872 24 E CB 0.887 30.679 29.700 0.154 0.000 1.015 24 E HN 0.340 nan 8.360 nan 0.000 0.417 25 R N 2.609 123.191 120.500 0.138 0.000 2.437 25 R HA 0.332 4.671 4.340 -0.001 0.000 0.310 25 R C -0.894 175.456 176.300 0.084 0.000 0.955 25 R CA -0.568 55.621 56.100 0.148 0.000 0.851 25 R CB 1.158 31.499 30.300 0.068 0.000 1.161 25 R HN 0.358 nan 8.270 nan 0.000 0.446 26 V N 0.347 120.283 119.914 0.036 0.000 2.581 26 V HA 0.604 4.723 4.120 -0.001 0.000 0.303 26 V C -0.881 175.173 176.094 -0.067 0.000 1.041 26 V CA -0.791 61.413 62.300 -0.160 0.000 0.907 26 V CB 1.912 33.412 31.823 -0.539 0.000 0.994 26 V HN 0.704 nan 8.190 nan 0.000 0.442 27 D N 2.365 122.693 120.400 -0.121 0.000 2.481 27 D HA 0.685 5.324 4.640 -0.001 0.000 0.244 27 D C -1.114 175.119 176.300 -0.111 0.000 1.057 27 D CA 0.002 53.995 54.000 -0.012 0.000 0.848 27 D CB 1.860 42.648 40.800 -0.019 0.000 1.388 27 D HN 0.648 nan 8.370 nan 0.000 0.475 28 Y N 0.358 120.613 120.300 -0.074 0.000 2.654 28 Y HA 0.552 5.102 4.550 -0.001 0.000 0.327 28 Y C 0.331 176.177 175.900 -0.089 0.000 1.122 28 Y CA -0.845 57.207 58.100 -0.079 0.000 1.227 28 Y CB 1.433 39.836 38.460 -0.094 0.000 1.370 28 Y HN 0.205 nan 8.280 nan 0.000 0.528 29 K N -0.760 119.721 120.400 0.136 0.000 2.512 29 K HA 0.683 5.002 4.320 -0.001 0.000 0.263 29 K C -1.783 174.840 176.600 0.038 0.000 0.966 29 K CA -0.764 55.551 56.287 0.046 0.000 0.851 29 K CB 1.385 33.904 32.500 0.031 0.000 1.395 29 K HN 0.561 nan 8.250 nan 0.000 0.440 30 c N 2.171 120.793 118.600 0.037 0.000 2.637 30 c HA 0.202 4.771 4.570 -0.001 0.000 0.418 30 c C 0.428 174.572 174.090 0.091 0.000 1.319 30 c CA -0.315 56.039 56.329 0.043 0.000 1.949 30 c CB -0.482 42.109 42.510 0.136 0.000 2.639 30 c HN 0.710 nan 8.230 nan 0.000 0.594 31 K N 1.812 122.268 120.400 0.094 0.000 2.230 31 K HA 0.033 4.352 4.320 -0.001 0.000 0.253 31 K C 1.270 178.042 176.600 0.287 0.000 1.008 31 K CA -0.243 56.165 56.287 0.201 0.000 0.910 31 K CB 0.409 33.043 32.500 0.222 0.000 0.994 31 K HN 0.565 nan 8.250 nan 0.000 0.495 32 K N 1.253 121.752 120.400 0.165 0.000 2.108 32 K HA -0.260 4.060 4.320 -0.001 0.000 0.219 32 K C 1.531 178.131 176.600 0.000 0.000 1.054 32 K CA 2.441 58.775 56.287 0.077 0.000 0.945 32 K CB -0.774 31.755 32.500 0.048 0.000 0.728 32 K HN 0.804 nan 8.250 nan 0.000 0.462 33 G N -2.032 106.731 108.800 -0.062 0.000 2.880 33 G HA2 0.052 4.012 3.960 -0.001 0.000 0.209 33 G HA3 0.052 4.012 3.960 -0.001 0.000 0.209 33 G C -0.206 174.347 174.900 -0.579 0.000 1.157 33 G CA -0.022 44.879 45.100 -0.332 0.000 0.779 33 G HN 0.247 nan 8.290 nan 0.000 0.539 34 Y N -0.711 119.453 120.300 -0.226 0.000 2.334 34 Y HA 0.651 5.201 4.550 -0.001 0.000 0.325 34 Y C -0.382 175.332 175.900 -0.311 0.000 1.308 34 Y CA -1.240 56.712 58.100 -0.247 0.000 1.389 34 Y CB 0.827 39.263 38.460 -0.039 0.000 1.328 34 Y HN -0.104 nan 8.280 nan 0.000 0.532 35 F N 0.230 120.347 119.950 0.278 0.000 2.539 35 F HA 0.262 4.789 4.527 -0.001 0.000 0.318 35 F C -0.685 175.187 175.800 0.120 0.000 1.135 35 F CA -1.562 56.533 58.000 0.159 0.000 0.915 35 F CB 0.782 39.842 39.000 0.099 0.000 1.176 35 F HN 0.336 nan 8.300 nan 0.000 0.440 36 Y N 4.494 124.885 120.300 0.151 0.000 2.319 36 Y HA 0.605 5.155 4.550 -0.001 0.000 0.328 36 Y C -1.033 174.777 175.900 -0.150 0.000 1.133 36 Y CA -0.817 57.271 58.100 -0.020 0.000 1.265 36 Y CB 0.565 39.015 38.460 -0.017 0.000 1.218 36 Y HN 0.376 nan 8.280 nan 0.000 0.508 37 I N 8.788 128.755 120.570 -1.005 0.000 2.410 37 I HA 0.326 4.496 4.170 -0.001 0.000 0.286 37 I C -2.279 173.129 176.117 -1.181 0.000 1.009 37 I CA -3.015 57.662 61.300 -1.038 0.000 1.111 37 I CB 1.192 38.463 38.000 -1.214 0.000 1.262 37 I HN 0.612 nan 8.210 nan 0.000 0.443 38 P HA 0.096 nan 4.420 nan 0.000 0.269 38 P C -1.732 175.365 177.300 -0.337 0.000 1.211 38 P CA -0.388 62.371 63.100 -0.568 0.000 0.781 38 P CB 0.158 31.698 31.700 -0.266 0.000 0.877 39 P HA 0.076 nan 4.420 nan 0.000 0.221 39 P C 0.373 177.728 177.300 0.092 0.000 1.152 39 P CA 0.325 63.411 63.100 -0.022 0.000 0.851 39 P CB 0.257 31.947 31.700 -0.017 0.000 0.833 40 L N 0.439 121.690 121.223 0.047 0.000 2.832 40 L HA -0.119 4.220 4.340 -0.001 0.000 0.334 40 L C 1.047 177.978 176.870 0.103 0.000 1.254 40 L CA -0.039 54.841 54.840 0.067 0.000 0.844 40 L CB -0.368 41.703 42.059 0.019 0.000 1.090 40 L HN 0.103 nan 8.230 nan 0.000 0.550 41 A N 2.152 124.942 122.820 -0.050 0.000 2.386 41 A HA 0.429 4.749 4.320 -0.001 0.000 0.248 41 A C 0.669 178.101 177.584 -0.254 0.000 1.082 41 A CA 0.377 52.294 52.037 -0.199 0.000 0.789 41 A CB 0.431 19.200 19.000 -0.385 0.000 1.025 41 A HN 0.858 nan 8.150 nan 0.000 0.490 42 T N -1.404 112.980 114.554 -0.283 0.000 3.541 42 T HA 0.363 4.712 4.350 -0.001 0.000 0.309 42 T C -0.049 174.623 174.700 -0.047 0.000 0.973 42 T CA 0.150 62.106 62.100 -0.239 0.000 0.993 42 T CB -0.765 67.958 68.868 -0.243 0.000 1.206 42 T HN 1.046 nan 8.240 nan 0.000 0.489 43 H N -1.474 117.579 119.070 -0.028 0.000 2.943 43 H HA 0.831 5.386 4.556 -0.001 0.000 0.323 43 H C -1.523 173.848 175.328 0.072 0.000 1.296 43 H CA -0.856 55.233 56.048 0.067 0.000 1.155 43 H CB 1.574 31.348 29.762 0.021 0.000 1.882 43 H HN 0.099 nan 8.280 nan 0.000 0.553 44 T N 0.690 115.409 114.554 0.274 0.000 2.802 44 T HA 0.478 4.827 4.350 -0.001 0.000 0.311 44 T C -0.758 174.184 174.700 0.403 0.000 1.405 44 T CA -0.649 61.617 62.100 0.277 0.000 1.016 44 T CB 1.756 70.778 68.868 0.257 0.000 1.352 44 T HN 0.481 nan 8.240 nan 0.000 0.498 45 I N 0.671 121.480 120.570 0.398 0.000 2.785 45 I HA 0.426 4.595 4.170 -0.001 0.000 0.302 45 I C -0.143 176.034 176.117 0.100 0.000 1.069 45 I CA -0.827 60.637 61.300 0.273 0.000 1.045 45 I CB 2.029 40.111 38.000 0.136 0.000 1.236 45 I HN 0.660 nan 8.210 nan 0.000 0.429 46 c N 5.901 124.350 118.600 -0.251 0.000 2.289 46 c HA 0.189 4.759 4.570 -0.001 0.000 0.340 46 c C 0.615 174.491 174.090 -0.357 0.000 1.152 46 c CA -0.589 55.341 56.329 -0.665 0.000 1.650 46 c CB -1.588 40.432 42.510 -0.817 0.000 2.203 46 c HN 0.843 nan 8.230 nan 0.000 0.511 47 D N 5.199 125.438 120.400 -0.269 0.000 2.356 47 D HA 0.007 4.647 4.640 -0.001 0.000 0.258 47 D C 1.120 177.274 176.300 -0.243 0.000 1.279 47 D CA -0.390 53.500 54.000 -0.184 0.000 1.016 47 D CB 0.425 41.166 40.800 -0.098 0.000 1.107 47 D HN 0.677 nan 8.370 nan 0.000 0.544 48 R N -0.750 119.648 120.500 -0.171 0.000 2.323 48 R HA -0.025 4.314 4.340 -0.001 0.000 0.198 48 R C 0.491 176.706 176.300 -0.142 0.000 0.988 48 R CA 0.161 56.157 56.100 -0.174 0.000 1.041 48 R CB -0.825 29.415 30.300 -0.100 0.000 0.926 48 R HN 0.269 nan 8.270 nan 0.000 0.476 49 N N 0.694 119.324 118.700 -0.116 0.000 2.234 49 N HA -0.029 4.710 4.740 -0.001 0.000 0.227 49 N C -0.485 175.030 175.510 0.008 0.000 1.151 49 N CA -0.228 52.799 53.050 -0.038 0.000 0.865 49 N CB -0.195 38.278 38.487 -0.023 0.000 1.066 49 N HN 0.174 nan 8.380 nan 0.000 0.515 50 H N -0.688 118.320 119.070 -0.103 0.000 2.731 50 H HA -0.168 4.388 4.556 -0.001 0.000 0.305 50 H C -0.369 174.837 175.328 -0.203 0.000 1.132 50 H CA 1.509 57.466 56.048 -0.151 0.000 1.148 50 H CB -1.804 27.924 29.762 -0.057 0.000 1.379 50 H HN 0.497 nan 8.280 nan 0.000 0.398 51 T N -3.850 110.620 114.554 -0.140 0.000 2.930 51 T HA 0.518 4.867 4.350 -0.001 0.000 0.290 51 T C 0.192 174.737 174.700 -0.258 0.000 1.052 51 T CA -0.980 61.044 62.100 -0.126 0.000 1.017 51 T CB 2.081 70.952 68.868 0.005 0.000 1.137 51 T HN 0.232 nan 8.240 nan 0.000 0.511 52 W N 0.560 121.880 121.300 0.033 0.000 2.375 52 W HA 0.602 5.261 4.660 -0.001 0.000 0.336 52 W C 0.059 176.590 176.519 0.021 0.000 1.160 52 W CA -1.164 56.193 57.345 0.020 0.000 1.266 52 W CB 0.749 30.225 29.460 0.028 0.000 1.195 52 W HN 0.541 nan 8.180 nan 0.000 0.599 53 L N 4.202 125.582 121.223 0.263 0.000 2.439 53 L HA 0.204 4.543 4.340 -0.001 0.000 0.269 53 L C -1.753 175.204 176.870 0.145 0.000 1.179 53 L CA -1.779 53.148 54.840 0.146 0.000 0.828 53 L CB -0.088 42.037 42.059 0.109 0.000 1.106 53 L HN 0.052 nan 8.230 nan 0.000 0.467 54 P HA 0.106 nan 4.420 nan 0.000 0.267 54 P C -0.833 176.475 177.300 0.015 0.000 1.200 54 P CA 0.062 63.202 63.100 0.068 0.000 0.772 54 P CB 0.972 32.696 31.700 0.041 0.000 0.855 55 V N 1.377 121.286 119.914 -0.009 0.000 3.264 55 V HA 0.604 4.724 4.120 -0.001 0.000 0.294 55 V C -1.471 174.476 176.094 -0.246 0.000 1.429 55 V CA -0.354 61.852 62.300 -0.156 0.000 1.053 55 V CB 2.489 34.181 31.823 -0.218 0.000 1.128 55 V HN 0.575 nan 8.190 nan 0.000 0.452 56 S N 1.588 117.025 115.700 -0.438 0.000 2.569 56 S HA 0.426 4.896 4.470 -0.001 0.000 0.280 56 S C 0.129 174.287 174.600 -0.736 0.000 1.111 56 S CA -0.050 57.857 58.200 -0.489 0.000 0.887 56 S CB 1.762 64.838 63.200 -0.207 0.000 1.095 56 S HN 0.985 nan 8.310 nan 0.000 0.476 57 D N 0.406 120.385 120.400 -0.701 0.000 2.234 57 D HA -0.130 4.509 4.640 -0.001 0.000 0.205 57 D C 0.014 176.175 176.300 -0.231 0.000 0.962 57 D CA 0.609 54.295 54.000 -0.523 0.000 0.855 57 D CB -0.340 40.330 40.800 -0.218 0.000 0.951 57 D HN 0.456 nan 8.370 nan 0.000 0.500 58 D N 0.902 121.216 120.400 -0.144 0.000 2.423 58 D HA -0.039 4.601 4.640 -0.001 0.000 0.248 58 D C 1.130 177.476 176.300 0.076 0.000 1.145 58 D CA 0.659 54.642 54.000 -0.027 0.000 1.002 58 D CB 0.097 40.877 40.800 -0.032 0.000 0.883 58 D HN 0.477 nan 8.370 nan 0.000 0.513 59 A N -0.956 121.911 122.820 0.079 0.000 2.048 59 A HA 0.086 4.406 4.320 -0.001 0.000 0.197 59 A C 0.983 178.668 177.584 0.169 0.000 1.486 59 A CA -0.206 51.906 52.037 0.125 0.000 1.029 59 A CB 0.482 19.552 19.000 0.117 0.000 1.101 59 A HN 0.297 nan 8.150 nan 0.000 0.470 60 c N 2.362 121.056 118.600 0.157 0.000 2.540 60 c HA 0.496 5.065 4.570 -0.001 0.000 0.377 60 c C -0.750 173.577 174.090 0.395 0.000 1.274 60 c CA -0.348 56.089 56.329 0.181 0.000 1.718 60 c CB -1.968 40.507 42.510 -0.060 0.000 2.391 60 c HN 0.406 nan 8.230 nan 0.000 0.565 61 Y N 4.105 124.528 120.300 0.204 0.000 2.320 61 Y HA 0.434 4.984 4.550 -0.001 0.000 0.334 61 Y C 0.957 177.014 175.900 0.262 0.000 1.055 61 Y CA -0.810 57.418 58.100 0.214 0.000 1.143 61 Y CB 0.638 39.197 38.460 0.165 0.000 1.193 61 Y HN 0.587 nan 8.280 nan 0.000 0.477 62 R N 2.245 122.865 120.500 0.200 0.000 2.404 62 R HA 0.343 4.682 4.340 -0.001 0.000 0.291 62 R C -0.264 175.984 176.300 -0.086 0.000 1.025 62 R CA -0.791 55.161 56.100 -0.248 0.000 0.991 62 R CB 1.103 30.940 30.300 -0.771 0.000 1.053 62 R HN 0.616 nan 8.270 nan 0.000 0.479 63 E N 1.435 121.669 120.200 0.056 0.000 2.570 63 E HA -0.120 4.229 4.350 -0.001 0.000 0.274 63 E C -0.252 176.468 176.600 0.201 0.000 1.073 63 E CA 1.404 57.974 56.400 0.283 0.000 1.005 63 E CB 0.407 30.295 29.700 0.314 0.000 1.008 63 E HN 0.746 nan 8.360 nan 0.000 0.460 64 T N -1.387 113.284 114.554 0.194 0.000 2.893 64 T HA 0.466 4.816 4.350 -0.001 0.000 0.291 64 T C -0.167 174.583 174.700 0.082 0.000 1.028 64 T CA -1.011 61.153 62.100 0.105 0.000 0.995 64 T CB 0.964 69.903 68.868 0.118 0.000 1.051 64 T HN 0.456 nan 8.240 nan 0.000 0.470 65 c N 3.500 122.085 118.600 -0.025 0.000 2.405 65 c HA 0.608 5.177 4.570 -0.001 0.000 0.365 65 c C -1.563 172.632 174.090 0.175 0.000 1.233 65 c CA -0.992 55.311 56.329 -0.042 0.000 2.230 65 c CB 0.054 42.299 42.510 -0.441 0.000 2.443 65 c HN 0.766 nan 8.230 nan 0.000 0.556 66 P HA -0.115 nan 4.420 nan 0.000 0.275 66 P C -0.885 176.793 177.300 0.630 0.000 1.271 66 P CA 0.083 63.405 63.100 0.370 0.000 0.861 66 P CB 0.190 32.065 31.700 0.292 0.000 1.071 67 Y N -0.164 120.348 120.300 0.353 0.000 2.334 67 Y HA 0.491 5.041 4.550 -0.001 0.000 0.328 67 Y C -0.085 175.967 175.900 0.252 0.000 1.130 67 Y CA -1.013 57.307 58.100 0.368 0.000 1.163 67 Y CB 0.394 38.963 38.460 0.181 0.000 1.207 67 Y HN 0.077 nan 8.280 nan 0.000 0.471 68 I N 7.704 128.210 120.570 -0.107 0.000 2.405 68 I HA 0.312 4.481 4.170 -0.001 0.000 0.280 68 I C -0.637 175.179 176.117 -0.501 0.000 1.027 68 I CA -1.027 60.086 61.300 -0.311 0.000 1.161 68 I CB 0.472 38.283 38.000 -0.315 0.000 1.300 68 I HN 0.409 nan 8.210 nan 0.000 0.463 69 R N 4.683 124.889 120.500 -0.490 0.000 2.473 69 R HA 0.038 4.378 4.340 -0.001 0.000 0.315 69 R C -0.529 175.661 176.300 -0.183 0.000 0.972 69 R CA -0.300 55.589 56.100 -0.352 0.000 1.047 69 R CB -0.705 29.470 30.300 -0.208 0.000 0.932 69 R HN 0.480 nan 8.270 nan 0.000 0.411 70 D N 5.631 125.942 120.400 -0.149 0.000 2.662 70 D HA -0.038 4.601 4.640 -0.001 0.000 0.237 70 D C -1.843 174.420 176.300 -0.062 0.000 1.154 70 D CA -0.312 53.631 54.000 -0.094 0.000 0.861 70 D CB 0.117 40.870 40.800 -0.079 0.000 1.146 70 D HN 0.282 nan 8.370 nan 0.000 0.518 71 P HA -0.006 nan 4.420 nan 0.000 0.264 71 P C 0.423 177.690 177.300 -0.056 0.000 1.236 71 P CA -0.328 62.759 63.100 -0.021 0.000 0.811 71 P CB 0.059 31.773 31.700 0.024 0.000 0.840 72 L N 3.915 125.101 121.223 -0.061 0.000 3.152 72 L HA -0.248 4.091 4.340 -0.001 0.000 0.321 72 L C 0.364 177.152 176.870 -0.137 0.000 0.979 72 L CA 0.712 55.505 54.840 -0.078 0.000 0.936 72 L CB -1.305 40.724 42.059 -0.050 0.000 1.465 72 L HN 0.571 nan 8.230 nan 0.000 0.505 73 N N 1.606 120.197 118.700 -0.182 0.000 3.087 73 N HA -0.090 4.650 4.740 -0.001 0.000 0.246 73 N C -0.117 175.205 175.510 -0.313 0.000 1.135 73 N CA 0.897 53.756 53.050 -0.319 0.000 0.733 73 N CB -1.160 36.981 38.487 -0.576 0.000 1.096 73 N HN 0.946 nan 8.380 nan 0.000 0.552 74 G N -0.576 108.115 108.800 -0.182 0.000 2.633 74 G HA2 0.435 4.395 3.960 -0.001 0.000 0.299 74 G HA3 0.435 4.395 3.960 -0.001 0.000 0.299 74 G C -1.557 173.283 174.900 -0.099 0.000 1.501 74 G CA -0.599 44.421 45.100 -0.133 0.000 0.887 74 G HN -0.037 nan 8.290 nan 0.000 0.561 75 Q N 0.305 120.047 119.800 -0.095 0.000 2.241 75 Q HA 0.582 4.921 4.340 -0.001 0.000 0.254 75 Q C 0.453 176.360 176.000 -0.154 0.000 0.917 75 Q CA -0.490 55.254 55.803 -0.099 0.000 0.919 75 Q CB 1.905 30.597 28.738 -0.078 0.000 1.237 75 Q HN 0.842 nan 8.270 nan 0.000 0.434 76 A N 3.588 126.292 122.820 -0.192 0.000 3.074 76 A HA 0.240 4.560 4.320 -0.001 0.000 0.251 76 A C 0.110 177.475 177.584 -0.365 0.000 1.695 76 A CA -0.370 51.440 52.037 -0.379 0.000 1.343 76 A CB -0.517 18.259 19.000 -0.374 0.000 1.078 76 A HN 0.425 nan 8.150 nan 0.000 0.644 77 V N 1.981 121.714 119.914 -0.300 0.000 2.493 77 V HA 0.091 4.211 4.120 -0.001 0.000 0.292 77 V C -2.145 173.712 176.094 -0.395 0.000 1.016 77 V CA -0.577 61.573 62.300 -0.250 0.000 1.097 77 V CB 0.448 32.166 31.823 -0.176 0.000 0.947 77 V HN 0.497 nan 8.190 nan 0.000 0.479 78 P HA 0.551 nan 4.420 nan 0.000 0.288 78 P C -0.836 176.278 177.300 -0.310 0.000 1.267 78 P CA -0.207 62.691 63.100 -0.336 0.000 0.815 78 P CB 1.316 32.924 31.700 -0.154 0.000 0.989 79 A N 2.431 125.024 122.820 -0.379 0.000 2.355 79 A HA 0.547 4.866 4.320 -0.001 0.000 0.324 79 A C -0.110 177.414 177.584 -0.100 0.000 1.117 79 A CA -0.656 51.274 52.037 -0.179 0.000 0.785 79 A CB -0.052 18.942 19.000 -0.010 0.000 1.254 79 A HN 0.772 nan 8.150 nan 0.000 0.453 80 N N 0.299 118.930 118.700 -0.115 0.000 2.816 80 N HA -0.150 4.590 4.740 -0.001 0.000 0.247 80 N C 0.586 175.849 175.510 -0.412 0.000 1.100 80 N CA 0.171 53.041 53.050 -0.299 0.000 0.687 80 N CB -1.155 37.251 38.487 -0.136 0.000 1.003 80 N HN 1.348 nan 8.380 nan 0.000 0.554 81 G N 1.451 110.109 108.800 -0.236 0.000 2.515 81 G HA2 0.128 4.088 3.960 -0.001 0.000 0.293 81 G HA3 0.128 4.088 3.960 -0.001 0.000 0.293 81 G C 0.310 175.116 174.900 -0.156 0.000 0.686 81 G CA 1.637 46.643 45.100 -0.156 0.000 1.463 81 G HN 0.552 nan 8.290 nan 0.000 0.310 82 T N 0.736 115.245 114.554 -0.076 0.000 3.230 82 T HA 0.189 4.538 4.350 -0.001 0.000 0.390 82 T C -0.308 174.484 174.700 0.153 0.000 1.761 82 T CA -0.720 61.378 62.100 -0.002 0.000 1.129 82 T CB 0.265 69.005 68.868 -0.213 0.000 1.583 82 T HN 0.215 nan 8.240 nan 0.000 0.480 83 Y N 1.810 122.085 120.300 -0.041 0.000 2.495 83 Y HA 0.400 4.949 4.550 -0.001 0.000 0.293 83 Y C 1.302 177.095 175.900 -0.179 0.000 1.186 83 Y CA -0.721 57.368 58.100 -0.018 0.000 1.266 83 Y CB -0.108 38.447 38.460 0.159 0.000 1.101 83 Y HN 0.575 nan 8.280 nan 0.000 0.517 84 E N 0.075 120.251 120.200 -0.041 0.000 2.342 84 E HA 0.236 4.585 4.350 -0.001 0.000 0.257 84 E C -0.165 176.367 176.600 -0.113 0.000 1.150 84 E CA -0.818 55.525 56.400 -0.096 0.000 0.926 84 E CB 0.625 30.232 29.700 -0.154 0.000 1.074 84 E HN 0.141 nan 8.360 nan 0.000 0.449 85 F N -0.813 119.074 119.950 -0.105 0.000 2.435 85 F HA 0.451 4.978 4.527 -0.001 0.000 0.316 85 F C 1.256 176.950 175.800 -0.178 0.000 1.220 85 F CA -0.172 57.730 58.000 -0.162 0.000 1.241 85 F CB -0.114 38.797 39.000 -0.147 0.000 1.234 85 F HN 0.565 nan 8.300 nan 0.000 0.569 86 G N -0.099 108.815 108.800 0.190 0.000 2.179 86 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.260 86 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.260 86 G C -0.411 174.235 174.900 -0.423 0.000 0.977 86 G CA 0.442 45.471 45.100 -0.119 0.000 0.641 86 G HN 0.871 nan 8.290 nan 0.000 0.533 87 Y N -0.183 120.146 120.300 0.049 0.000 3.013 87 Y HA 0.730 5.280 4.550 -0.001 0.000 0.310 87 Y C 0.573 176.577 175.900 0.174 0.000 1.450 87 Y CA -0.426 57.720 58.100 0.076 0.000 1.091 87 Y CB 0.660 39.120 38.460 -0.000 0.000 1.373 87 Y HN 0.376 nan 8.280 nan 0.000 0.590 88 Q N 0.467 120.524 119.800 0.427 0.000 2.451 88 Q HA 0.688 5.028 4.340 -0.001 0.000 0.281 88 Q C -1.795 174.393 176.000 0.313 0.000 1.099 88 Q CA -1.262 54.754 55.803 0.355 0.000 0.806 88 Q CB 3.044 31.930 28.738 0.246 0.000 1.419 88 Q HN 0.613 nan 8.270 nan 0.000 0.427 89 M N 2.794 122.419 119.600 0.041 0.000 2.243 89 M HA 0.342 4.822 4.480 -0.001 0.000 0.324 89 M C -1.655 174.370 176.300 -0.459 0.000 1.031 89 M CA -0.288 54.681 55.300 -0.552 0.000 0.949 89 M CB 1.407 33.167 32.600 -1.400 0.000 1.615 89 M HN 0.734 nan 8.290 nan 0.000 0.430 90 H N 2.732 121.493 119.070 -0.515 0.000 2.572 90 H HA 0.470 5.025 4.556 -0.001 0.000 0.359 90 H C -1.566 173.438 175.328 -0.539 0.000 1.134 90 H CA -0.816 55.007 56.048 -0.375 0.000 1.187 90 H CB 0.609 30.295 29.762 -0.128 0.000 1.597 90 H HN 0.588 nan 8.280 nan 0.000 0.524 91 F N 2.472 122.409 119.950 -0.023 0.000 2.359 91 F HA 0.325 4.851 4.527 -0.001 0.000 0.355 91 F C 0.609 176.361 175.800 -0.080 0.000 1.132 91 F CA -0.633 57.313 58.000 -0.091 0.000 1.246 91 F CB 0.189 39.109 39.000 -0.134 0.000 1.569 91 F HN 0.372 nan 8.300 nan 0.000 0.561 92 I N 2.389 122.988 120.570 0.048 0.000 2.406 92 I HA 0.013 4.183 4.170 -0.001 0.000 0.293 92 I C 0.320 176.393 176.117 -0.073 0.000 1.101 92 I CA 0.115 61.429 61.300 0.025 0.000 1.334 92 I CB 0.076 38.108 38.000 0.055 0.000 1.421 92 I HN 0.549 nan 8.210 nan 0.000 0.513 93 c N 5.584 124.033 118.600 -0.252 0.000 2.500 93 c HA 0.127 4.697 4.570 -0.001 0.000 0.367 93 c C 0.946 174.974 174.090 -0.104 0.000 1.283 93 c CA -0.607 55.563 56.329 -0.265 0.000 2.456 93 c CB 0.177 42.454 42.510 -0.389 0.000 2.457 93 c HN 0.678 nan 8.230 nan 0.000 0.632 94 N N 1.454 120.114 118.700 -0.067 0.000 2.447 94 N HA 0.053 4.792 4.740 -0.001 0.000 0.263 94 N C -0.082 175.496 175.510 0.114 0.000 1.226 94 N CA 0.201 53.250 53.050 -0.002 0.000 0.906 94 N CB 0.324 38.754 38.487 -0.095 0.000 1.060 94 N HN 0.658 nan 8.380 nan 0.000 0.468 95 E N 2.825 123.091 120.200 0.110 0.000 3.095 95 E HA -0.213 4.137 4.350 -0.001 0.000 0.235 95 E C 0.806 177.505 176.600 0.165 0.000 0.938 95 E CA 1.200 57.681 56.400 0.134 0.000 0.913 95 E CB -1.044 28.708 29.700 0.087 0.000 0.897 95 E HN 0.730 nan 8.360 nan 0.000 0.486 96 G N 3.274 112.207 108.800 0.221 0.000 2.650 96 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.193 96 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.193 96 G C -0.687 174.364 174.900 0.252 0.000 2.403 96 G CA -0.337 44.884 45.100 0.203 0.000 1.493 96 G HN 0.297 nan 8.290 nan 0.000 0.459 97 Y N 2.356 122.697 120.300 0.067 0.000 2.849 97 Y HA 0.401 4.951 4.550 -0.001 0.000 0.362 97 Y C 0.682 176.556 175.900 -0.044 0.000 1.320 97 Y CA 0.606 58.714 58.100 0.014 0.000 1.678 97 Y CB -0.493 37.938 38.460 -0.049 0.000 1.220 97 Y HN 0.374 nan 8.280 nan 0.000 0.518 98 Y N 2.269 122.617 120.300 0.080 0.000 2.545 98 Y HA 0.518 5.067 4.550 -0.001 0.000 0.324 98 Y C 0.005 175.934 175.900 0.048 0.000 1.220 98 Y CA -1.124 57.014 58.100 0.062 0.000 1.290 98 Y CB 0.954 39.433 38.460 0.032 0.000 1.355 98 Y HN 0.227 nan 8.280 nan 0.000 0.516 99 L N 2.979 124.237 121.223 0.059 0.000 2.334 99 L HA 0.403 4.742 4.340 -0.001 0.000 0.277 99 L C -0.669 176.213 176.870 0.020 0.000 1.075 99 L CA -0.425 54.418 54.840 0.004 0.000 0.804 99 L CB 0.954 42.971 42.059 -0.071 0.000 1.174 99 L HN 0.463 nan 8.230 nan 0.000 0.438 100 I N 2.598 123.150 120.570 -0.030 0.000 2.523 100 I HA 0.534 4.704 4.170 -0.001 0.000 0.281 100 I C 0.507 176.573 176.117 -0.086 0.000 1.126 100 I CA -0.109 61.169 61.300 -0.038 0.000 1.187 100 I CB 0.584 38.564 38.000 -0.033 0.000 1.478 100 I HN 0.844 nan 8.210 nan 0.000 0.522 101 G N 3.934 112.679 108.800 -0.092 0.000 2.351 101 G HA2 0.233 4.192 3.960 -0.001 0.000 0.279 101 G HA3 0.233 4.192 3.960 -0.001 0.000 0.279 101 G C -1.796 173.031 174.900 -0.121 0.000 1.297 101 G CA -0.753 44.255 45.100 -0.153 0.000 0.886 101 G HN 0.321 nan 8.290 nan 0.000 0.493 102 E N -0.125 119.976 120.200 -0.165 0.000 2.222 102 E HA 0.449 4.799 4.350 -0.001 0.000 0.267 102 E C 0.696 177.282 176.600 -0.023 0.000 0.884 102 E CA -0.613 55.755 56.400 -0.054 0.000 0.764 102 E CB 2.829 32.533 29.700 0.006 0.000 1.169 102 E HN 0.664 nan 8.360 nan 0.000 0.413 103 E N 2.233 122.482 120.200 0.081 0.000 2.208 103 E HA -0.201 4.148 4.350 -0.001 0.000 0.202 103 E C -0.095 176.651 176.600 0.243 0.000 1.014 103 E CA 1.181 57.681 56.400 0.166 0.000 0.819 103 E CB 0.159 29.945 29.700 0.143 0.000 0.735 103 E HN 0.491 nan 8.360 nan 0.000 0.469 104 I N 1.155 121.810 120.570 0.142 0.000 2.534 104 I HA 0.250 4.420 4.170 -0.001 0.000 0.288 104 I C -0.818 175.141 176.117 -0.263 0.000 1.077 104 I CA -0.638 60.642 61.300 -0.032 0.000 1.051 104 I CB 2.007 39.919 38.000 -0.147 0.000 1.234 104 I HN -0.069 nan 8.210 nan 0.000 0.425 105 L N 6.638 127.753 121.223 -0.180 0.000 2.262 105 L HA 0.428 4.768 4.340 -0.001 0.000 0.288 105 L C -1.072 175.773 176.870 -0.041 0.000 1.035 105 L CA -0.671 54.122 54.840 -0.077 0.000 0.820 105 L CB 0.578 42.660 42.059 0.038 0.000 1.204 105 L HN 0.463 nan 8.230 nan 0.000 0.424 106 Y N 2.103 122.633 120.300 0.382 0.000 2.336 106 Y HA 0.175 4.724 4.550 -0.001 0.000 0.335 106 Y C 0.605 176.715 175.900 0.350 0.000 1.046 106 Y CA -0.509 57.816 58.100 0.375 0.000 1.198 106 Y CB 0.916 39.502 38.460 0.209 0.000 1.182 106 Y HN 0.499 nan 8.280 nan 0.000 0.502 107 c N 5.599 124.361 118.600 0.269 0.000 2.325 107 c HA 0.622 5.191 4.570 -0.001 0.000 0.347 107 c C -0.185 173.879 174.090 -0.044 0.000 1.263 107 c CA 0.030 56.246 56.329 -0.188 0.000 1.806 107 c CB -0.837 40.912 42.510 -1.267 0.000 2.405 107 c HN 0.978 nan 8.230 nan 0.000 0.537 108 E N 3.062 123.260 120.200 -0.003 0.000 2.435 108 E HA 0.285 4.634 4.350 -0.001 0.000 0.272 108 E C -1.323 175.208 176.600 -0.115 0.000 1.031 108 E CA -0.741 55.656 56.400 -0.005 0.000 0.872 108 E CB 1.561 31.270 29.700 0.014 0.000 1.588 108 E HN 0.654 nan 8.360 nan 0.000 0.460 109 L N 2.629 123.687 121.223 -0.274 0.000 2.562 109 L HA 0.057 4.397 4.340 -0.001 0.000 0.271 109 L C -0.425 176.332 176.870 -0.189 0.000 1.167 109 L CA 1.159 55.782 54.840 -0.362 0.000 0.917 109 L CB -0.339 41.394 42.059 -0.544 0.000 1.187 109 L HN 0.294 nan 8.230 nan 0.000 0.482 110 K N 4.034 124.346 120.400 -0.145 0.000 2.604 110 K HA 0.395 4.715 4.320 -0.001 0.000 0.247 110 K C 0.619 177.175 176.600 -0.073 0.000 0.956 110 K CA 0.124 56.364 56.287 -0.078 0.000 0.896 110 K CB 1.985 34.465 32.500 -0.032 0.000 1.131 110 K HN 0.809 nan 8.250 nan 0.000 0.440 111 G N 2.731 111.489 108.800 -0.070 0.000 2.675 111 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.312 111 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.312 111 G C 0.836 175.690 174.900 -0.078 0.000 1.186 111 G CA 0.936 46.002 45.100 -0.056 0.000 0.965 111 G HN 0.495 nan 8.290 nan 0.000 0.548 112 S N -1.004 114.660 115.700 -0.059 0.000 2.731 112 S HA 0.486 4.956 4.470 -0.001 0.000 0.244 112 S C 1.253 175.819 174.600 -0.058 0.000 1.084 112 S CA 0.810 58.972 58.200 -0.063 0.000 0.877 112 S CB 0.354 63.541 63.200 -0.022 0.000 0.798 112 S HN 1.092 nan 8.310 nan 0.000 0.496 113 V N 1.763 121.666 119.914 -0.018 0.000 3.751 113 V HA 0.721 4.841 4.120 -0.001 0.000 0.279 113 V C -0.433 175.641 176.094 -0.033 0.000 1.010 113 V CA 0.094 62.403 62.300 0.015 0.000 1.015 113 V CB 1.276 33.124 31.823 0.042 0.000 1.240 113 V HN 0.485 nan 8.190 nan 0.000 0.438 114 A N 2.068 124.889 122.820 0.001 0.000 2.427 114 A HA 0.802 5.122 4.320 -0.001 0.000 0.298 114 A C -1.064 176.510 177.584 -0.017 0.000 1.036 114 A CA -0.625 51.392 52.037 -0.032 0.000 0.701 114 A CB 1.106 20.121 19.000 0.025 0.000 1.250 114 A HN 0.662 nan 8.150 nan 0.000 0.412 115 I N 0.144 120.711 120.570 -0.004 0.000 2.740 115 I HA 0.518 4.688 4.170 -0.001 0.000 0.303 115 I C -0.267 175.906 176.117 0.092 0.000 1.044 115 I CA -0.887 60.449 61.300 0.059 0.000 1.064 115 I CB 1.497 39.556 38.000 0.098 0.000 1.249 115 I HN 0.813 nan 8.210 nan 0.000 0.433 116 W N 1.279 122.634 121.300 0.091 0.000 1.777 116 W HA 0.197 4.856 4.660 -0.001 0.000 0.376 116 W C 1.018 177.601 176.519 0.108 0.000 1.628 116 W CA -0.101 57.300 57.345 0.094 0.000 1.760 116 W CB 0.072 29.571 29.460 0.066 0.000 1.367 116 W HN 0.498 nan 8.180 nan 0.000 0.722 117 S N 1.059 117.007 115.700 0.413 0.000 3.869 117 S HA 0.554 5.023 4.470 -0.001 0.000 0.241 117 S C 0.453 175.179 174.600 0.211 0.000 1.363 117 S CA -0.114 58.273 58.200 0.312 0.000 0.894 117 S CB -0.666 62.817 63.200 0.472 0.000 1.519 117 S HN 1.223 nan 8.310 nan 0.000 0.470 118 G N 2.387 111.283 108.800 0.159 0.000 2.754 118 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.241 118 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.241 118 G C -0.512 174.431 174.900 0.071 0.000 1.281 118 G CA -0.030 45.130 45.100 0.099 0.000 0.971 118 G HN 1.123 nan 8.290 nan 0.000 0.569 119 K N 1.911 122.324 120.400 0.022 0.000 2.385 119 K HA 0.703 5.023 4.320 -0.001 0.000 0.248 119 K C -3.072 173.459 176.600 -0.116 0.000 0.955 119 K CA -1.726 54.545 56.287 -0.025 0.000 0.816 119 K CB 2.734 35.217 32.500 -0.028 0.000 1.250 119 K HN 0.524 nan 8.250 nan 0.000 0.434 120 P HA 0.344 nan 4.420 nan 0.000 0.281 120 P C -2.529 174.450 177.300 -0.534 0.000 1.249 120 P CA -1.394 61.439 63.100 -0.444 0.000 0.810 120 P CB 0.308 31.842 31.700 -0.277 0.000 1.008 121 P HA 0.291 nan 4.420 nan 0.000 0.274 121 P C -0.351 176.745 177.300 -0.341 0.000 1.231 121 P CA -0.107 62.651 63.100 -0.570 0.000 0.790 121 P CB 0.692 32.009 31.700 -0.639 0.000 0.951 122 I N 1.628 122.080 120.570 -0.196 0.000 2.385 122 I HA 0.182 4.351 4.170 -0.001 0.000 0.294 122 I C 0.574 176.648 176.117 -0.072 0.000 0.988 122 I CA -0.345 60.892 61.300 -0.105 0.000 1.265 122 I CB 1.129 39.086 38.000 -0.070 0.000 1.388 122 I HN 0.326 nan 8.210 nan 0.000 0.480 123 c N 7.385 125.969 118.600 -0.026 0.000 2.170 123 c HA 0.331 4.900 4.570 -0.001 0.000 0.339 123 c C 0.701 174.884 174.090 0.155 0.000 1.056 123 c CA -0.389 55.957 56.329 0.029 0.000 1.535 123 c CB -1.290 41.215 42.510 -0.009 0.000 1.785 123 c HN 0.800 nan 8.230 nan 0.000 0.440 124 E N 2.326 122.588 120.200 0.104 0.000 3.638 124 E HA 0.255 4.605 4.350 -0.001 0.000 0.289 124 E C -0.341 176.227 176.600 -0.053 0.000 1.464 124 E CA -0.145 56.297 56.400 0.071 0.000 1.396 124 E CB 0.665 30.369 29.700 0.007 0.000 1.303 124 E HN 0.677 nan 8.360 nan 0.000 0.785 125 K N 0.073 120.362 120.400 -0.185 0.000 2.435 125 K HA 0.507 4.826 4.320 -0.001 0.000 0.251 125 K C -1.475 174.958 176.600 -0.278 0.000 0.954 125 K CA -0.609 55.411 56.287 -0.444 0.000 0.820 125 K CB 2.139 34.432 32.500 -0.345 0.000 1.292 125 K HN 0.246 nan 8.250 nan 0.000 0.436 126 V N 0.000 119.728 119.914 -0.309 0.000 2.409 126 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 126 V CA 0.000 62.205 62.300 -0.159 0.000 1.235 126 V CB 0.000 31.763 31.823 -0.100 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556