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 3inb_1_D 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 0.000 174.386 174.090 0.493 0.000 1.270 1 c CA 0.000 56.502 56.329 0.288 0.000 1.963 1 c CB 0.000 42.347 42.510 -0.271 0.000 2.134 2 E N 0.641 121.067 120.200 0.377 0.000 3.582 2 E HA -0.251 4.098 4.350 -0.000 0.000 0.231 2 E C -0.652 176.229 176.600 0.468 0.000 1.450 2 E CA 0.889 57.521 56.400 0.386 0.000 2.201 2 E CB -1.098 28.777 29.700 0.292 0.000 2.094 2 E HN 0.706 nan 8.360 nan 0.000 0.494 3 E N 1.665 122.099 120.200 0.390 0.000 2.231 3 E HA 0.360 4.710 4.350 -0.000 0.000 0.277 3 E C -2.326 174.553 176.600 0.465 0.000 0.999 3 E CA -1.758 54.872 56.400 0.385 0.000 0.827 3 E CB 0.992 30.832 29.700 0.232 0.000 1.101 3 E HN 0.107 nan 8.360 nan 0.000 0.393 4 P HA 0.113 nan 4.420 nan 0.000 0.269 4 P C -2.347 175.001 177.300 0.081 0.000 1.215 4 P CA -0.717 62.639 63.100 0.426 0.000 0.780 4 P CB -0.074 31.775 31.700 0.249 0.000 0.898 5 P HA 0.408 nan 4.420 nan 0.000 0.288 5 P C -1.076 176.084 177.300 -0.232 0.000 1.297 5 P CA -0.560 62.379 63.100 -0.268 0.000 0.864 5 P CB 0.943 32.302 31.700 -0.568 0.000 1.237 6 T N 0.997 115.437 114.554 -0.190 0.000 2.842 6 T HA 0.574 4.924 4.350 -0.000 0.000 0.308 6 T C -0.598 174.080 174.700 -0.036 0.000 1.041 6 T CA -0.359 61.700 62.100 -0.069 0.000 0.964 6 T CB -0.689 68.183 68.868 0.008 0.000 0.972 6 T HN 0.252 nan 8.240 nan 0.000 0.460 7 F N 1.348 121.293 119.950 -0.008 0.000 2.480 7 F HA 0.722 5.248 4.527 -0.000 0.000 0.329 7 F C 0.355 176.142 175.800 -0.022 0.000 1.091 7 F CA -1.631 56.361 58.000 -0.013 0.000 0.972 7 F CB 1.251 40.242 39.000 -0.014 0.000 1.150 7 F HN 0.331 nan 8.300 nan 0.000 0.467 8 E N 2.280 122.596 120.200 0.193 0.000 2.089 8 E HA 0.579 4.929 4.350 -0.000 0.000 0.284 8 E C -0.444 176.118 176.600 -0.065 0.000 1.023 8 E CA -0.255 56.172 56.400 0.045 0.000 0.819 8 E CB 1.374 31.096 29.700 0.038 0.000 1.076 8 E HN 0.882 nan 8.360 nan 0.000 0.396 9 A N 4.435 127.133 122.820 -0.204 0.000 1.621 9 A HA 0.188 4.507 4.320 -0.000 0.000 0.212 9 A C 0.378 177.579 177.584 -0.638 0.000 1.760 9 A CA 0.071 51.888 52.037 -0.367 0.000 1.251 9 A CB -0.181 18.682 19.000 -0.228 0.000 1.168 9 A HN 0.572 nan 8.150 nan 0.000 0.463 10 M N -0.266 119.144 119.600 -0.316 0.000 1.981 10 M HA 0.487 4.966 4.480 -0.000 0.000 0.168 10 M C 0.404 176.631 176.300 -0.122 0.000 1.029 10 M CA 0.703 55.885 55.300 -0.197 0.000 1.327 10 M CB -0.069 32.509 32.600 -0.037 0.000 0.947 10 M HN 0.342 nan 8.290 nan 0.000 0.663 11 E N 0.232 120.434 120.200 0.003 0.000 2.665 11 E HA 0.160 4.510 4.350 -0.000 0.000 0.396 11 E C -1.519 175.155 176.600 0.123 0.000 1.050 11 E CA -0.214 56.212 56.400 0.043 0.000 0.731 11 E CB 0.273 29.970 29.700 -0.005 0.000 1.568 11 E HN 0.412 nan 8.360 nan 0.000 0.385 12 L N 4.141 125.500 121.223 0.225 0.000 3.515 12 L HA 0.156 4.495 4.340 -0.000 0.000 0.248 12 L C 0.432 177.526 176.870 0.374 0.000 1.499 12 L CA 1.074 56.197 54.840 0.472 0.000 1.101 12 L CB -1.217 41.075 42.059 0.388 0.000 1.434 12 L HN 0.574 nan 8.230 nan 0.000 0.451 13 I N -0.844 119.761 120.570 0.059 0.000 2.783 13 I HA 0.718 4.888 4.170 -0.000 0.000 0.312 13 I C 0.979 176.952 176.117 -0.239 0.000 0.988 13 I CA 0.214 61.479 61.300 -0.060 0.000 1.182 13 I CB 1.690 39.671 38.000 -0.033 0.000 1.368 13 I HN 0.498 nan 8.210 nan 0.000 0.511 14 G N 4.175 112.902 108.800 -0.121 0.000 2.563 14 G HA2 0.135 4.094 3.960 -0.000 0.000 0.068 14 G HA3 0.135 4.094 3.960 -0.000 0.000 0.068 14 G C -1.687 173.192 174.900 -0.034 0.000 1.001 14 G CA -0.531 44.499 45.100 -0.116 0.000 1.188 14 G HN 0.621 nan 8.290 nan 0.000 0.512 15 K N 1.183 121.584 120.400 0.001 0.000 2.426 15 K HA 0.695 5.015 4.320 -0.000 0.000 0.254 15 K C -3.088 173.541 176.600 0.047 0.000 0.936 15 K CA -1.467 54.831 56.287 0.017 0.000 0.801 15 K CB 2.581 35.085 32.500 0.007 0.000 1.139 15 K HN 0.307 nan 8.250 nan 0.000 0.424 16 P HA 0.405 nan 4.420 nan 0.000 0.288 16 P C -1.568 175.657 177.300 -0.126 0.000 1.267 16 P CA -0.699 62.382 63.100 -0.031 0.000 0.815 16 P CB 1.164 32.849 31.700 -0.025 0.000 0.989 17 K N 2.510 122.720 120.400 -0.316 0.000 2.557 17 K HA 0.480 4.800 4.320 -0.000 0.000 0.257 17 K C -3.035 173.196 176.600 -0.615 0.000 0.933 17 K CA -1.903 54.196 56.287 -0.313 0.000 0.820 17 K CB 0.848 33.254 32.500 -0.157 0.000 1.330 17 K HN 0.101 nan 8.250 nan 0.000 0.432 18 P HA 0.050 nan 4.420 nan 0.000 0.261 18 P C -1.210 175.937 177.300 -0.255 0.000 1.173 18 P CA 0.492 63.395 63.100 -0.328 0.000 0.760 18 P CB -0.102 31.526 31.700 -0.119 0.000 0.783 19 Y N 0.590 120.936 120.300 0.076 0.000 2.965 19 Y HA 0.598 5.148 4.550 -0.000 0.000 0.310 19 Y C 0.471 176.475 175.900 0.174 0.000 1.480 19 Y CA -0.972 57.189 58.100 0.102 0.000 1.094 19 Y CB 0.947 39.445 38.460 0.064 0.000 1.377 19 Y HN 0.346 nan 8.280 nan 0.000 0.514 20 Y N -0.456 119.985 120.300 0.235 0.000 2.831 20 Y HA 0.438 4.988 4.550 -0.000 0.000 0.296 20 Y C -1.124 174.781 175.900 0.007 0.000 0.958 20 Y CA 0.116 58.286 58.100 0.117 0.000 1.179 20 Y CB 1.045 39.564 38.460 0.099 0.000 1.436 20 Y HN 0.774 nan 8.280 nan 0.000 0.588 21 E N 1.571 121.683 120.200 -0.145 0.000 3.745 21 E HA 0.208 4.558 4.350 -0.000 0.000 0.349 21 E C -0.614 175.919 176.600 -0.112 0.000 1.106 21 E CA 0.054 56.278 56.400 -0.294 0.000 0.879 21 E CB 0.481 29.933 29.700 -0.414 0.000 1.186 21 E HN 0.576 nan 8.360 nan 0.000 0.519 22 I N 2.647 123.106 120.570 -0.184 0.000 2.907 22 I HA -0.244 3.926 4.170 -0.000 0.000 0.201 22 I C 1.189 177.121 176.117 -0.309 0.000 0.920 22 I CA 1.407 62.556 61.300 -0.252 0.000 2.606 22 I CB 0.144 37.969 38.000 -0.291 0.000 0.713 22 I HN 0.738 nan 8.210 nan 0.000 0.360 23 G N 6.275 114.928 108.800 -0.244 0.000 2.863 23 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 23 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 23 G C 0.338 175.027 174.900 -0.352 0.000 1.315 23 G CA 1.396 46.345 45.100 -0.252 0.000 0.796 23 G HN 0.894 nan 8.290 nan 0.000 0.669 24 E N 0.313 120.296 120.200 -0.361 0.000 2.263 24 E HA 0.296 4.646 4.350 -0.000 0.000 0.268 24 E C -0.538 175.758 176.600 -0.507 0.000 0.884 24 E CA -0.899 55.227 56.400 -0.457 0.000 0.766 24 E CB 1.941 31.420 29.700 -0.369 0.000 1.196 24 E HN 0.162 nan 8.360 nan 0.000 0.416 25 R N 0.562 120.671 120.500 -0.652 0.000 2.811 25 R HA 0.175 4.515 4.340 -0.000 0.000 0.265 25 R C 0.409 176.412 176.300 -0.495 0.000 1.026 25 R CA -0.164 55.569 56.100 -0.612 0.000 1.142 25 R CB -0.171 29.629 30.300 -0.833 0.000 1.027 25 R HN 0.418 nan 8.270 nan 0.000 0.465 26 V N -1.234 118.398 119.914 -0.470 0.000 2.488 26 V HA 0.390 4.510 4.120 -0.000 0.000 0.293 26 V C -0.560 175.092 176.094 -0.737 0.000 1.027 26 V CA -1.066 60.918 62.300 -0.526 0.000 0.862 26 V CB 1.373 32.933 31.823 -0.440 0.000 1.008 26 V HN 0.781 nan 8.190 nan 0.000 0.428 27 D N 3.078 123.295 120.400 -0.305 0.000 3.455 27 D HA -0.230 4.410 4.640 -0.000 0.000 0.216 27 D C -0.351 175.847 176.300 -0.171 0.000 1.510 27 D CA 1.817 55.704 54.000 -0.189 0.000 1.128 27 D CB -0.749 40.032 40.800 -0.031 0.000 0.680 27 D HN 0.637 nan 8.370 nan 0.000 0.828 28 Y N -0.128 120.200 120.300 0.046 0.000 2.457 28 Y HA 0.353 4.903 4.550 -0.000 0.000 0.092 28 Y C 0.690 176.564 175.900 -0.044 0.000 0.946 28 Y CA -0.086 58.014 58.100 0.000 0.000 1.804 28 Y CB -0.161 38.308 38.460 0.016 0.000 1.119 28 Y HN 0.281 nan 8.280 nan 0.000 0.206 29 K N 0.488 121.014 120.400 0.209 0.000 2.281 29 K HA 0.557 4.876 4.320 -0.000 0.000 0.242 29 K C -1.390 175.230 176.600 0.032 0.000 0.971 29 K CA -0.494 55.838 56.287 0.076 0.000 0.834 29 K CB 1.921 34.440 32.500 0.032 0.000 1.181 29 K HN 0.504 nan 8.250 nan 0.000 0.435 30 c N 2.124 120.741 118.600 0.028 0.000 2.365 30 c HA 0.360 4.930 4.570 -0.000 0.000 0.351 30 c C 0.010 174.089 174.090 -0.018 0.000 1.240 30 c CA -0.638 55.688 56.329 -0.005 0.000 2.062 30 c CB 0.453 43.027 42.510 0.108 0.000 2.387 30 c HN 0.662 nan 8.230 nan 0.000 0.537 31 K N 2.411 122.725 120.400 -0.144 0.000 2.349 31 K HA 0.094 4.414 4.320 -0.000 0.000 0.288 31 K C 0.159 176.840 176.600 0.135 0.000 1.058 31 K CA 0.019 56.266 56.287 -0.067 0.000 0.953 31 K CB 0.491 32.859 32.500 -0.220 0.000 0.997 31 K HN 0.620 nan 8.250 nan 0.000 0.477 32 K N 1.816 122.276 120.400 0.099 0.000 2.502 32 K HA -0.222 4.098 4.320 -0.000 0.000 0.268 32 K C 0.445 177.131 176.600 0.143 0.000 1.025 32 K CA 1.378 57.732 56.287 0.112 0.000 1.139 32 K CB -0.227 32.309 32.500 0.060 0.000 0.810 32 K HN 0.847 nan 8.250 nan 0.000 0.483 33 G N 2.617 111.506 108.800 0.149 0.000 2.248 33 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.263 33 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.263 33 G C -0.883 174.092 174.900 0.124 0.000 1.082 33 G CA 0.275 45.443 45.100 0.114 0.000 0.863 33 G HN 0.607 nan 8.290 nan 0.000 0.495 34 Y N -1.379 119.000 120.300 0.132 0.000 2.818 34 Y HA 0.794 5.344 4.550 -0.000 0.000 0.322 34 Y C 0.091 176.151 175.900 0.266 0.000 1.323 34 Y CA -0.882 57.277 58.100 0.097 0.000 1.090 34 Y CB 1.720 40.190 38.460 0.017 0.000 1.328 34 Y HN 0.617 nan 8.280 nan 0.000 0.482 35 F N -1.044 119.130 119.950 0.374 0.000 2.703 35 F HA 0.415 4.942 4.527 -0.000 0.000 0.308 35 F C -2.186 173.801 175.800 0.311 0.000 1.126 35 F CA -1.520 56.639 58.000 0.266 0.000 0.959 35 F CB 0.711 39.807 39.000 0.159 0.000 1.297 35 F HN 0.320 nan 8.300 nan 0.000 0.441 36 Y N 4.808 125.302 120.300 0.323 0.000 2.454 36 Y HA 0.656 5.206 4.550 -0.000 0.000 0.345 36 Y C -0.519 175.513 175.900 0.220 0.000 0.970 36 Y CA -1.973 56.253 58.100 0.210 0.000 1.204 36 Y CB 0.708 39.252 38.460 0.140 0.000 1.122 36 Y HN 0.736 nan 8.280 nan 0.000 0.514 37 I N 7.896 128.255 120.570 -0.351 0.000 2.392 37 I HA 0.655 4.825 4.170 -0.000 0.000 0.295 37 I C -2.713 172.892 176.117 -0.853 0.000 0.985 37 I CA -2.610 58.389 61.300 -0.501 0.000 1.221 37 I CB 1.325 39.157 38.000 -0.278 0.000 1.366 37 I HN 0.385 nan 8.210 nan 0.000 0.467 38 P HA 0.164 nan 4.420 nan 0.000 0.273 38 P C -2.259 174.937 177.300 -0.172 0.000 1.258 38 P CA -0.538 62.324 63.100 -0.397 0.000 0.802 38 P CB -0.363 31.228 31.700 -0.183 0.000 1.040 39 P HA 0.156 nan 4.420 nan 0.000 0.259 39 P C 0.158 177.550 177.300 0.153 0.000 1.233 39 P CA 0.296 63.423 63.100 0.045 0.000 0.827 39 P CB 0.289 32.005 31.700 0.026 0.000 1.154 40 L N 0.570 121.881 121.223 0.147 0.000 2.506 40 L HA 0.084 4.423 4.340 -0.000 0.000 0.281 40 L C 0.815 177.770 176.870 0.142 0.000 1.228 40 L CA -0.560 54.361 54.840 0.135 0.000 0.850 40 L CB -0.032 42.095 42.059 0.113 0.000 1.110 40 L HN 0.022 nan 8.230 nan 0.000 0.496 41 A N 2.457 125.327 122.820 0.084 0.000 2.524 41 A HA 0.004 4.324 4.320 -0.000 0.000 0.271 41 A C 0.781 178.408 177.584 0.072 0.000 1.097 41 A CA 0.273 52.346 52.037 0.060 0.000 0.791 41 A CB -0.276 18.771 19.000 0.078 0.000 1.028 41 A HN 0.704 nan 8.150 nan 0.000 0.518 42 T N 4.111 118.678 114.554 0.022 0.000 3.591 42 T HA 0.317 4.667 4.350 -0.000 0.000 0.232 42 T C 0.032 174.816 174.700 0.140 0.000 1.116 42 T CA 0.093 62.207 62.100 0.023 0.000 1.063 42 T CB -1.053 67.747 68.868 -0.113 0.000 1.227 42 T HN 0.781 nan 8.240 nan 0.000 0.685 43 H N -0.336 118.736 119.070 0.003 0.000 3.017 43 H HA 0.556 5.112 4.556 -0.000 0.000 0.346 43 H C -1.177 174.172 175.328 0.034 0.000 1.286 43 H CA -0.959 55.079 56.048 -0.016 0.000 1.120 43 H CB 2.608 32.355 29.762 -0.025 0.000 1.860 43 H HN 0.340 nan 8.280 nan 0.000 0.542 44 T N 1.902 116.447 114.554 -0.014 0.000 3.289 44 T HA 0.446 4.796 4.350 -0.000 0.000 0.370 44 T C -1.838 172.806 174.700 -0.093 0.000 1.546 44 T CA -0.455 61.679 62.100 0.056 0.000 1.144 44 T CB 0.738 69.751 68.868 0.243 0.000 1.379 44 T HN 0.407 nan 8.240 nan 0.000 0.478 45 I N 2.455 123.003 120.570 -0.036 0.000 2.802 45 I HA 0.442 4.612 4.170 -0.000 0.000 0.298 45 I C 0.080 176.126 176.117 -0.117 0.000 1.176 45 I CA -0.987 60.201 61.300 -0.186 0.000 1.025 45 I CB 2.162 40.059 38.000 -0.171 0.000 1.243 45 I HN 0.645 nan 8.210 nan 0.000 0.424 46 c N 3.204 121.629 118.600 -0.292 0.000 2.652 46 c HA 0.195 4.765 4.570 -0.000 0.000 0.412 46 c C 0.275 174.308 174.090 -0.096 0.000 1.294 46 c CA 0.213 56.404 56.329 -0.231 0.000 2.127 46 c CB -0.128 42.084 42.510 -0.497 0.000 2.691 46 c HN 0.665 nan 8.230 nan 0.000 0.615 47 D N 0.631 121.028 120.400 -0.004 0.000 2.497 47 D HA 0.267 4.906 4.640 -0.000 0.000 0.243 47 D C 0.844 177.224 176.300 0.134 0.000 1.039 47 D CA -0.554 53.474 54.000 0.048 0.000 1.052 47 D CB 1.061 41.902 40.800 0.069 0.000 1.344 47 D HN 0.508 nan 8.370 nan 0.000 0.553 48 R N 1.167 121.753 120.500 0.144 0.000 2.094 48 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 48 R C 0.924 177.364 176.300 0.234 0.000 1.137 48 R CA 1.805 58.021 56.100 0.194 0.000 0.943 48 R CB -1.054 29.305 30.300 0.099 0.000 0.850 48 R HN 0.390 nan 8.270 nan 0.000 0.433 49 N N 1.247 120.041 118.700 0.156 0.000 2.724 49 N HA -0.117 4.623 4.740 -0.000 0.000 0.198 49 N C -0.569 175.069 175.510 0.214 0.000 1.301 49 N CA 0.761 53.891 53.050 0.132 0.000 0.942 49 N CB -0.668 37.870 38.487 0.085 0.000 1.033 49 N HN 0.378 nan 8.380 nan 0.000 0.447 50 H N -0.007 119.114 119.070 0.086 0.000 2.548 50 H HA -0.176 4.380 4.556 -0.000 0.000 0.285 50 H C 0.007 175.439 175.328 0.173 0.000 0.801 50 H CA 0.824 56.953 56.048 0.136 0.000 0.925 50 H CB -1.180 28.664 29.762 0.136 0.000 1.539 50 H HN 0.384 nan 8.280 nan 0.000 0.289 51 T N 0.243 114.968 114.554 0.284 0.000 2.927 51 T HA 0.440 4.790 4.350 -0.000 0.000 0.350 51 T C -1.597 173.379 174.700 0.461 0.000 1.746 51 T CA -1.204 61.020 62.100 0.206 0.000 1.081 51 T CB 1.306 70.229 68.868 0.092 0.000 1.551 51 T HN 0.407 nan 8.240 nan 0.000 0.489 52 W N 1.657 122.916 121.300 -0.069 0.000 2.781 52 W HA 0.803 5.463 4.660 -0.000 0.000 0.333 52 W C -1.050 175.443 176.519 -0.042 0.000 1.047 52 W CA -1.550 55.748 57.345 -0.079 0.000 1.236 52 W CB 0.649 30.044 29.460 -0.108 0.000 1.394 52 W HN 0.724 nan 8.180 nan 0.000 0.466 53 L N 4.304 125.624 121.223 0.161 0.000 2.657 53 L HA 0.621 4.961 4.340 -0.000 0.000 0.240 53 L C -1.229 175.702 176.870 0.103 0.000 1.151 53 L CA -1.713 53.184 54.840 0.094 0.000 0.831 53 L CB -0.681 41.417 42.059 0.064 0.000 1.539 53 L HN 0.128 nan 8.230 nan 0.000 0.511 54 P HA -0.157 nan 4.420 nan 0.000 0.298 54 P C -1.392 175.982 177.300 0.124 0.000 1.962 54 P CA 0.623 63.775 63.100 0.087 0.000 1.758 54 P CB 0.066 31.816 31.700 0.083 0.000 0.260 55 V N -3.725 116.280 119.914 0.152 0.000 2.540 55 V HA 0.322 4.442 4.120 -0.000 0.000 0.268 55 V C -1.150 175.075 176.094 0.219 0.000 1.799 55 V CA -0.024 62.420 62.300 0.241 0.000 0.802 55 V CB 0.977 32.992 31.823 0.321 0.000 1.348 55 V HN 0.699 nan 8.190 nan 0.000 0.417 56 S N 2.534 118.299 115.700 0.110 0.000 2.656 56 S HA 0.733 5.203 4.470 -0.000 0.000 0.273 56 S C -0.754 173.577 174.600 -0.447 0.000 1.168 56 S CA 0.086 58.218 58.200 -0.114 0.000 0.817 56 S CB 2.111 65.294 63.200 -0.029 0.000 1.146 56 S HN 1.103 nan 8.310 nan 0.000 0.475 57 D N -0.680 119.436 120.400 -0.473 0.000 2.490 57 D HA 0.028 4.668 4.640 -0.000 0.000 0.246 57 D C 0.103 176.282 176.300 -0.201 0.000 1.196 57 D CA -0.036 53.697 54.000 -0.446 0.000 0.812 57 D CB -0.365 40.003 40.800 -0.721 0.000 1.191 57 D HN 0.373 nan 8.370 nan 0.000 0.531 58 D N 2.614 122.923 120.400 -0.151 0.000 2.157 58 D HA -0.247 4.393 4.640 -0.000 0.000 0.191 58 D C 2.033 178.326 176.300 -0.011 0.000 1.004 58 D CA 2.251 56.182 54.000 -0.115 0.000 0.854 58 D CB -0.418 40.357 40.800 -0.042 0.000 0.936 58 D HN 0.391 nan 8.370 nan 0.000 0.446 59 A N 0.381 123.268 122.820 0.113 0.000 2.032 59 A HA -0.160 4.160 4.320 -0.000 0.000 0.221 59 A C 1.514 179.316 177.584 0.365 0.000 1.165 59 A CA 0.699 52.901 52.037 0.275 0.000 0.645 59 A CB -0.549 18.637 19.000 0.311 0.000 0.807 59 A HN 0.403 nan 8.150 nan 0.000 0.453 60 c N 0.584 119.311 118.600 0.212 0.000 2.322 60 c HA 0.560 5.130 4.570 -0.000 0.000 0.343 60 c C -0.401 173.792 174.090 0.171 0.000 1.190 60 c CA -0.937 55.520 56.329 0.212 0.000 1.704 60 c CB -2.000 40.538 42.510 0.046 0.000 2.293 60 c HN 0.447 nan 8.230 nan 0.000 0.523 61 Y N 3.286 123.545 120.300 -0.068 0.000 2.403 61 Y HA 0.552 5.102 4.550 -0.000 0.000 0.323 61 Y C 0.783 176.396 175.900 -0.479 0.000 1.226 61 Y CA -0.342 57.581 58.100 -0.296 0.000 1.235 61 Y CB 0.797 38.956 38.460 -0.502 0.000 1.248 61 Y HN 0.525 nan 8.280 nan 0.000 0.489 62 R N 1.343 121.662 120.500 -0.302 0.000 2.254 62 R HA 0.226 4.566 4.340 -0.000 0.000 0.318 62 R C -0.135 176.095 176.300 -0.117 0.000 1.031 62 R CA -0.627 55.297 56.100 -0.293 0.000 0.905 62 R CB 0.324 30.503 30.300 -0.201 0.000 1.050 62 R HN 0.555 nan 8.270 nan 0.000 0.456 63 E N 1.359 121.563 120.200 0.005 0.000 2.468 63 E HA 0.017 4.367 4.350 -0.000 0.000 0.263 63 E C -0.191 176.549 176.600 0.232 0.000 1.192 63 E CA 0.739 57.333 56.400 0.324 0.000 1.016 63 E CB 0.629 30.474 29.700 0.243 0.000 0.980 63 E HN 0.705 nan 8.360 nan 0.000 0.467 64 T N -1.831 112.845 114.554 0.204 0.000 2.909 64 T HA 0.379 4.729 4.350 -0.000 0.000 0.299 64 T C -0.332 174.394 174.700 0.043 0.000 1.073 64 T CA -0.908 61.264 62.100 0.120 0.000 0.999 64 T CB 0.886 69.848 68.868 0.158 0.000 1.098 64 T HN 0.423 nan 8.240 nan 0.000 0.477 65 c N 3.091 121.678 118.600 -0.022 0.000 2.466 65 c HA 0.578 5.148 4.570 -0.000 0.000 0.379 65 c C -1.804 172.431 174.090 0.242 0.000 1.251 65 c CA -0.823 55.409 56.329 -0.161 0.000 2.263 65 c CB 0.085 41.999 42.510 -0.994 0.000 2.511 65 c HN 0.745 nan 8.230 nan 0.000 0.573 66 P HA -0.123 nan 4.420 nan 0.000 0.271 66 P C -0.759 176.894 177.300 0.589 0.000 1.197 66 P CA 0.404 63.758 63.100 0.423 0.000 0.777 66 P CB 0.205 32.182 31.700 0.462 0.000 0.827 67 Y N 1.642 122.084 120.300 0.237 0.000 2.314 67 Y HA 0.419 4.969 4.550 -0.000 0.000 0.334 67 Y C 0.011 176.099 175.900 0.313 0.000 1.266 67 Y CA -0.068 58.125 58.100 0.155 0.000 1.391 67 Y CB 0.405 38.835 38.460 -0.050 0.000 1.306 67 Y HN 0.165 nan 8.280 nan 0.000 0.558 68 I N 6.290 126.542 120.570 -0.529 0.000 2.468 68 I HA 0.283 4.453 4.170 -0.000 0.000 0.284 68 I C -0.696 174.988 176.117 -0.723 0.000 1.038 68 I CA -0.729 60.306 61.300 -0.442 0.000 1.083 68 I CB 1.179 39.019 38.000 -0.266 0.000 1.223 68 I HN 0.600 nan 8.210 nan 0.000 0.443 69 R N 5.230 125.495 120.500 -0.391 0.000 2.347 69 R HA 0.140 4.480 4.340 -0.000 0.000 0.304 69 R C -0.797 175.464 176.300 -0.066 0.000 1.072 69 R CA -0.519 55.496 56.100 -0.141 0.000 0.980 69 R CB 0.460 30.795 30.300 0.060 0.000 0.986 69 R HN 0.476 nan 8.270 nan 0.000 0.448 70 D N 6.755 127.138 120.400 -0.029 0.000 2.583 70 D HA 0.000 4.640 4.640 -0.000 0.000 0.232 70 D C -1.929 174.374 176.300 0.004 0.000 1.128 70 D CA -0.094 53.907 54.000 0.003 0.000 0.859 70 D CB 0.452 41.254 40.800 0.004 0.000 1.169 70 D HN 0.350 nan 8.370 nan 0.000 0.481 71 P HA 0.009 nan 4.420 nan 0.000 0.272 71 P C 0.167 177.421 177.300 -0.077 0.000 1.230 71 P CA -0.540 62.536 63.100 -0.040 0.000 0.788 71 P CB 0.681 32.342 31.700 -0.065 0.000 0.949 72 L N 2.895 124.059 121.223 -0.099 0.000 2.825 72 L HA -0.128 4.212 4.340 -0.000 0.000 0.278 72 L C 0.792 177.528 176.870 -0.223 0.000 1.125 72 L CA 0.948 55.709 54.840 -0.132 0.000 1.023 72 L CB -1.213 40.778 42.059 -0.113 0.000 1.377 72 L HN 0.593 nan 8.230 nan 0.000 0.471 73 N N 2.880 121.426 118.700 -0.257 0.000 2.924 73 N HA -0.117 4.623 4.740 -0.000 0.000 0.246 73 N C -0.196 175.132 175.510 -0.303 0.000 1.120 73 N CA 0.843 53.633 53.050 -0.432 0.000 0.691 73 N CB -0.683 37.212 38.487 -0.987 0.000 1.036 73 N HN 0.862 nan 8.380 nan 0.000 0.557 74 G N -0.136 108.575 108.800 -0.148 0.000 2.556 74 G HA2 0.406 4.366 3.960 -0.000 0.000 0.294 74 G HA3 0.406 4.366 3.960 -0.000 0.000 0.294 74 G C -0.648 174.245 174.900 -0.012 0.000 1.516 74 G CA -0.742 44.321 45.100 -0.060 0.000 0.824 74 G HN 0.100 nan 8.290 nan 0.000 0.535 75 Q N -0.376 119.427 119.800 0.005 0.000 2.397 75 Q HA 0.618 4.958 4.340 -0.000 0.000 0.193 75 Q C 0.347 176.341 176.000 -0.010 0.000 1.083 75 Q CA -0.048 55.753 55.803 -0.004 0.000 1.108 75 Q CB 1.112 29.841 28.738 -0.015 0.000 1.172 75 Q HN 1.071 nan 8.270 nan 0.000 0.617 76 A N 0.267 123.027 122.820 -0.101 0.000 3.234 76 A HA 0.323 4.642 4.320 -0.000 0.000 0.247 76 A C -0.659 176.726 177.584 -0.331 0.000 0.938 76 A CA -0.532 51.323 52.037 -0.303 0.000 1.039 76 A CB 0.182 19.025 19.000 -0.262 0.000 1.197 76 A HN 0.352 nan 8.150 nan 0.000 0.498 77 V N 1.725 121.494 119.914 -0.242 0.000 2.509 77 V HA 0.099 4.218 4.120 -0.000 0.000 0.297 77 V C -2.279 173.625 176.094 -0.316 0.000 1.014 77 V CA -0.368 61.806 62.300 -0.209 0.000 1.127 77 V CB 0.219 31.956 31.823 -0.144 0.000 0.925 77 V HN 0.493 nan 8.190 nan 0.000 0.480 78 P HA 0.259 nan 4.420 nan 0.000 0.281 78 P C 0.587 177.695 177.300 -0.320 0.000 1.286 78 P CA -0.086 62.821 63.100 -0.322 0.000 0.772 78 P CB 1.259 32.802 31.700 -0.261 0.000 0.862 79 A N 4.595 127.149 122.820 -0.444 0.000 1.892 79 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 79 A C 1.381 178.823 177.584 -0.235 0.000 1.188 79 A CA 2.074 53.782 52.037 -0.548 0.000 0.631 79 A CB -1.189 17.441 19.000 -0.616 0.000 0.822 79 A HN 0.599 nan 8.150 nan 0.000 0.447 80 N N -1.809 116.806 118.700 -0.141 0.000 2.236 80 N HA 0.383 5.123 4.740 -0.000 0.000 0.196 80 N C 0.575 175.990 175.510 -0.159 0.000 1.114 80 N CA 0.443 53.439 53.050 -0.090 0.000 0.859 80 N CB 0.654 39.171 38.487 0.051 0.000 0.982 80 N HN 0.651 nan 8.380 nan 0.000 0.493 81 G N 1.011 109.708 108.800 -0.172 0.000 2.325 81 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.248 81 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.248 81 G C -0.205 174.606 174.900 -0.148 0.000 1.108 81 G CA 0.353 45.376 45.100 -0.130 0.000 0.881 81 G HN 0.383 nan 8.290 nan 0.000 0.494 82 T N -1.866 112.573 114.554 -0.192 0.000 2.977 82 T HA 0.456 4.806 4.350 -0.000 0.000 0.345 82 T C -0.362 174.281 174.700 -0.095 0.000 1.562 82 T CA -0.406 61.608 62.100 -0.144 0.000 1.090 82 T CB 0.802 69.453 68.868 -0.362 0.000 1.383 82 T HN 0.469 nan 8.240 nan 0.000 0.484 83 Y N 1.897 122.149 120.300 -0.080 0.000 2.596 83 Y HA 0.377 4.927 4.550 -0.000 0.000 0.316 83 Y C 1.341 177.187 175.900 -0.090 0.000 1.156 83 Y CA -0.454 57.640 58.100 -0.011 0.000 1.300 83 Y CB -0.006 38.505 38.460 0.085 0.000 1.130 83 Y HN 0.544 nan 8.280 nan 0.000 0.518 84 E N 0.086 120.243 120.200 -0.073 0.000 2.421 84 E HA 0.132 4.482 4.350 -0.000 0.000 0.253 84 E C -0.191 176.391 176.600 -0.029 0.000 1.277 84 E CA -0.731 55.588 56.400 -0.135 0.000 0.968 84 E CB 0.463 29.925 29.700 -0.396 0.000 1.040 84 E HN 0.253 nan 8.360 nan 0.000 0.512 85 F N -0.946 119.041 119.950 0.062 0.000 2.529 85 F HA 0.356 4.883 4.527 -0.000 0.000 0.365 85 F C 1.086 176.946 175.800 0.100 0.000 1.102 85 F CA -0.212 57.799 58.000 0.018 0.000 1.271 85 F CB 0.099 39.056 39.000 -0.072 0.000 1.120 85 F HN 0.526 nan 8.300 nan 0.000 0.579 86 G N 2.251 111.198 108.800 0.245 0.000 2.295 86 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.287 86 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.287 86 G C -0.846 173.909 174.900 -0.241 0.000 1.055 86 G CA 0.402 45.532 45.100 0.051 0.000 0.922 86 G HN 0.932 nan 8.290 nan 0.000 0.503 87 Y N -1.261 119.061 120.300 0.037 0.000 2.965 87 Y HA 0.735 5.285 4.550 -0.000 0.000 0.310 87 Y C 0.461 176.436 175.900 0.125 0.000 1.480 87 Y CA -0.837 57.291 58.100 0.047 0.000 1.094 87 Y CB 1.034 39.460 38.460 -0.056 0.000 1.377 87 Y HN 0.386 nan 8.280 nan 0.000 0.514 88 Q N 0.489 120.454 119.800 0.275 0.000 2.421 88 Q HA 0.596 4.935 4.340 -0.000 0.000 0.280 88 Q C -1.746 174.276 176.000 0.037 0.000 1.085 88 Q CA -1.254 54.669 55.803 0.199 0.000 0.807 88 Q CB 2.981 31.826 28.738 0.179 0.000 1.405 88 Q HN 0.580 nan 8.270 nan 0.000 0.419 89 M N 2.535 122.139 119.600 0.007 0.000 2.080 89 M HA 0.310 4.790 4.480 -0.000 0.000 0.350 89 M C -1.083 175.065 176.300 -0.253 0.000 1.173 89 M CA -0.017 55.096 55.300 -0.313 0.000 1.052 89 M CB 0.408 32.638 32.600 -0.616 0.000 1.577 89 M HN 0.661 nan 8.290 nan 0.000 0.455 90 H N 3.430 122.234 119.070 -0.444 0.000 2.508 90 H HA 0.457 5.013 4.556 -0.000 0.000 0.358 90 H C -1.186 173.787 175.328 -0.592 0.000 1.212 90 H CA -0.572 55.275 56.048 -0.334 0.000 1.356 90 H CB 1.093 30.749 29.762 -0.177 0.000 1.525 90 H HN 0.553 nan 8.280 nan 0.000 0.578 91 F N 1.474 121.431 119.950 0.012 0.000 2.659 91 F HA 0.302 4.828 4.527 -0.000 0.000 0.342 91 F C -0.282 175.505 175.800 -0.022 0.000 1.168 91 F CA -0.487 57.490 58.000 -0.038 0.000 1.003 91 F CB 0.847 39.798 39.000 -0.082 0.000 1.267 91 F HN 0.193 nan 8.300 nan 0.000 0.463 92 I N 1.906 122.549 120.570 0.121 0.000 2.677 92 I HA 0.414 4.584 4.170 -0.000 0.000 0.305 92 I C -0.371 175.792 176.117 0.078 0.000 0.988 92 I CA -0.586 60.764 61.300 0.084 0.000 1.260 92 I CB 1.389 39.419 38.000 0.049 0.000 1.410 92 I HN 0.472 nan 8.210 nan 0.000 0.523 93 c N 3.251 121.892 118.600 0.069 0.000 2.507 93 c HA 0.382 4.952 4.570 -0.000 0.000 0.319 93 c C -0.156 173.979 174.090 0.074 0.000 1.208 93 c CA -0.920 55.445 56.329 0.061 0.000 1.619 93 c CB 1.147 43.713 42.510 0.093 0.000 2.230 93 c HN 0.685 nan 8.230 nan 0.000 0.492 94 N N 1.729 120.461 118.700 0.052 0.000 2.530 94 N HA 0.119 4.859 4.740 -0.000 0.000 0.273 94 N C -0.156 175.471 175.510 0.195 0.000 1.173 94 N CA -0.140 52.960 53.050 0.083 0.000 0.967 94 N CB 0.447 38.946 38.487 0.019 0.000 1.109 94 N HN 0.730 nan 8.380 nan 0.000 0.453 95 E N 0.068 120.352 120.200 0.139 0.000 2.966 95 E HA 0.008 4.358 4.350 -0.000 0.000 0.254 95 E C 0.823 177.517 176.600 0.157 0.000 0.923 95 E CA 1.158 57.632 56.400 0.123 0.000 0.960 95 E CB -0.243 29.504 29.700 0.079 0.000 0.901 95 E HN 0.812 nan 8.360 nan 0.000 0.525 96 G N 3.000 111.849 108.800 0.082 0.000 2.176 96 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.232 96 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.232 96 G C -0.701 174.030 174.900 -0.283 0.000 0.986 96 G CA 0.075 45.129 45.100 -0.076 0.000 0.643 96 G HN 0.491 nan 8.290 nan 0.000 0.522 97 Y N -0.425 119.896 120.300 0.035 0.000 2.536 97 Y HA 0.692 5.242 4.550 -0.000 0.000 0.347 97 Y C 0.141 176.076 175.900 0.057 0.000 1.000 97 Y CA -1.167 56.927 58.100 -0.009 0.000 1.051 97 Y CB 1.686 40.111 38.460 -0.058 0.000 1.259 97 Y HN 0.416 nan 8.280 nan 0.000 0.468 98 Y N -0.078 120.298 120.300 0.127 0.000 2.605 98 Y HA 0.774 5.324 4.550 -0.000 0.000 0.343 98 Y C -1.637 174.294 175.900 0.052 0.000 1.036 98 Y CA -1.670 56.468 58.100 0.063 0.000 1.065 98 Y CB 1.133 39.605 38.460 0.020 0.000 1.288 98 Y HN 0.623 nan 8.280 nan 0.000 0.481 99 L N 3.061 124.438 121.223 0.255 0.000 2.399 99 L HA 0.569 4.909 4.340 -0.000 0.000 0.266 99 L C -0.873 176.093 176.870 0.160 0.000 1.114 99 L CA -0.638 54.263 54.840 0.103 0.000 0.804 99 L CB 0.772 42.874 42.059 0.072 0.000 1.146 99 L HN 0.785 nan 8.230 nan 0.000 0.451 100 I N 4.683 125.263 120.570 0.016 0.000 2.649 100 I HA 0.485 4.655 4.170 -0.000 0.000 0.275 100 I C 0.003 176.089 176.117 -0.052 0.000 1.180 100 I CA -0.164 61.156 61.300 0.032 0.000 1.049 100 I CB 1.003 39.023 38.000 0.033 0.000 1.234 100 I HN 0.843 nan 8.210 nan 0.000 0.506 101 G N 4.653 113.419 108.800 -0.057 0.000 2.441 101 G HA2 0.119 4.079 3.960 -0.000 0.000 0.222 101 G HA3 0.119 4.079 3.960 -0.000 0.000 0.222 101 G C -1.579 173.264 174.900 -0.094 0.000 1.254 101 G CA -0.709 44.327 45.100 -0.107 0.000 0.959 101 G HN 0.330 nan 8.290 nan 0.000 0.474 102 E N 0.879 120.997 120.200 -0.136 0.000 2.063 102 E HA 0.258 4.607 4.350 -0.000 0.000 0.265 102 E C 0.485 177.048 176.600 -0.061 0.000 0.919 102 E CA -0.405 55.946 56.400 -0.082 0.000 0.756 102 E CB 2.259 31.923 29.700 -0.060 0.000 1.120 102 E HN 0.671 nan 8.360 nan 0.000 0.414 103 E N 3.338 123.528 120.200 -0.017 0.000 2.394 103 E HA -0.172 4.178 4.350 -0.000 0.000 0.202 103 E C 0.029 176.699 176.600 0.117 0.000 1.029 103 E CA 0.919 57.348 56.400 0.049 0.000 0.855 103 E CB 0.283 29.983 29.700 -0.001 0.000 0.770 103 E HN 0.495 nan 8.360 nan 0.000 0.527 104 I N 0.701 121.296 120.570 0.042 0.000 2.692 104 I HA 0.269 4.439 4.170 -0.000 0.000 0.293 104 I C -1.018 175.021 176.117 -0.130 0.000 1.200 104 I CA -0.748 60.521 61.300 -0.052 0.000 1.036 104 I CB 1.895 39.756 38.000 -0.231 0.000 1.258 104 I HN -0.062 nan 8.210 nan 0.000 0.421 105 L N 5.381 126.540 121.223 -0.107 0.000 2.323 105 L HA 0.560 4.899 4.340 -0.000 0.000 0.265 105 L C -1.549 175.293 176.870 -0.047 0.000 1.012 105 L CA -0.828 53.970 54.840 -0.071 0.000 0.820 105 L CB 2.232 44.312 42.059 0.035 0.000 1.334 105 L HN 0.358 nan 8.230 nan 0.000 0.427 106 Y N -0.136 120.401 120.300 0.396 0.000 2.393 106 Y HA 0.310 4.859 4.550 -0.000 0.000 0.341 106 Y C -0.071 176.012 175.900 0.306 0.000 0.988 106 Y CA -0.671 57.620 58.100 0.319 0.000 1.078 106 Y CB 1.786 40.352 38.460 0.177 0.000 1.203 106 Y HN 0.402 nan 8.280 nan 0.000 0.453 107 c N 4.360 123.087 118.600 0.212 0.000 2.349 107 c HA 0.380 4.950 4.570 -0.000 0.000 0.348 107 c C -0.182 173.897 174.090 -0.017 0.000 1.223 107 c CA -0.283 55.915 56.329 -0.218 0.000 1.746 107 c CB -1.647 40.619 42.510 -0.407 0.000 2.360 107 c HN 0.815 nan 8.230 nan 0.000 0.533 108 E N 4.455 124.640 120.200 -0.024 0.000 2.158 108 E HA 0.250 4.600 4.350 -0.000 0.000 0.271 108 E C -0.305 176.291 176.600 -0.005 0.000 0.911 108 E CA -0.584 55.828 56.400 0.020 0.000 0.767 108 E CB 1.337 31.069 29.700 0.052 0.000 1.120 108 E HN 0.599 nan 8.360 nan 0.000 0.405 109 L N 3.129 124.351 121.223 -0.000 0.000 2.933 109 L HA 0.017 4.357 4.340 -0.000 0.000 0.258 109 L C 0.810 177.671 176.870 -0.014 0.000 1.253 109 L CA 0.586 55.413 54.840 -0.021 0.000 1.096 109 L CB -1.124 40.886 42.059 -0.082 0.000 1.432 109 L HN 0.300 nan 8.230 nan 0.000 0.418 110 K N 1.769 122.170 120.400 0.001 0.000 2.161 110 K HA 0.259 4.579 4.320 -0.000 0.000 0.260 110 K C 1.039 177.647 176.600 0.013 0.000 1.158 110 K CA 0.756 57.049 56.287 0.011 0.000 1.172 110 K CB -0.531 31.985 32.500 0.027 0.000 0.917 110 K HN 0.522 nan 8.250 nan 0.000 0.410 111 G N 1.378 110.183 108.800 0.008 0.000 2.482 111 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.214 111 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.214 111 G C 0.495 175.405 174.900 0.017 0.000 1.271 111 G CA -0.090 45.019 45.100 0.014 0.000 0.944 111 G HN 0.524 nan 8.290 nan 0.000 0.568 112 S N -0.939 114.777 115.700 0.027 0.000 2.489 112 S HA 0.410 4.880 4.470 -0.000 0.000 0.228 112 S C 1.478 176.106 174.600 0.047 0.000 0.995 112 S CA 1.496 59.720 58.200 0.040 0.000 0.934 112 S CB 0.269 63.495 63.200 0.044 0.000 0.771 112 S HN 1.554 nan 8.310 nan 0.000 0.522 113 V N 0.745 120.680 119.914 0.036 0.000 3.700 113 V HA 0.803 4.923 4.120 -0.000 0.000 0.277 113 V C -0.375 175.733 176.094 0.024 0.000 1.067 113 V CA -0.282 62.040 62.300 0.036 0.000 0.897 113 V CB 1.519 33.360 31.823 0.031 0.000 1.231 113 V HN 0.450 nan 8.190 nan 0.000 0.425 114 A N 1.581 124.407 122.820 0.009 0.000 3.156 114 A HA 0.537 4.857 4.320 -0.000 0.000 0.311 114 A C -0.340 177.186 177.584 -0.096 0.000 1.129 114 A CA -0.473 51.547 52.037 -0.029 0.000 0.809 114 A CB -0.212 18.781 19.000 -0.013 0.000 1.257 114 A HN 0.554 nan 8.150 nan 0.000 0.491 115 I N -0.426 120.113 120.570 -0.050 0.000 3.433 115 I HA 0.136 4.306 4.170 -0.000 0.000 0.265 115 I C 1.278 177.319 176.117 -0.126 0.000 1.186 115 I CA -0.127 61.157 61.300 -0.027 0.000 1.008 115 I CB 0.410 38.453 38.000 0.073 0.000 1.552 115 I HN 0.704 nan 8.210 nan 0.000 0.790 116 W N 0.169 121.532 121.300 0.106 0.000 1.915 116 W HA 0.112 4.772 4.660 -0.000 0.000 0.645 116 W C 1.436 178.030 176.519 0.126 0.000 1.464 116 W CA 0.550 57.965 57.345 0.116 0.000 0.979 116 W CB -0.293 29.229 29.460 0.104 0.000 3.499 116 W HN 0.508 nan 8.180 nan 0.000 0.750 117 S N -1.438 114.553 115.700 0.486 0.000 2.702 117 S HA 0.532 5.002 4.470 -0.000 0.000 0.257 117 S C -0.094 174.643 174.600 0.228 0.000 0.981 117 S CA -0.010 58.383 58.200 0.321 0.000 1.414 117 S CB 0.432 63.871 63.200 0.398 0.000 1.239 117 S HN 0.825 nan 8.310 nan 0.000 0.676 118 G N 1.302 110.226 108.800 0.206 0.000 2.325 118 G HA2 0.402 4.362 3.960 -0.000 0.000 0.297 118 G HA3 0.402 4.362 3.960 -0.000 0.000 0.297 118 G C -1.978 172.928 174.900 0.010 0.000 1.448 118 G CA -0.999 44.156 45.100 0.092 0.000 0.838 118 G HN 0.127 nan 8.290 nan 0.000 0.579 119 K N 0.269 120.648 120.400 -0.035 0.000 2.276 119 K HA 0.449 4.768 4.320 -0.000 0.000 0.259 119 K C -2.212 174.264 176.600 -0.207 0.000 1.001 119 K CA -1.351 54.874 56.287 -0.103 0.000 0.927 119 K CB 0.534 32.986 32.500 -0.080 0.000 0.969 119 K HN 0.283 nan 8.250 nan 0.000 0.490 120 P HA 0.325 nan 4.420 nan 0.000 0.278 120 P C -2.333 174.604 177.300 -0.604 0.000 1.266 120 P CA -1.311 61.423 63.100 -0.609 0.000 0.807 120 P CB -0.213 31.175 31.700 -0.519 0.000 1.094 121 P HA 0.237 nan 4.420 nan 0.000 0.286 121 P C -0.299 176.787 177.300 -0.356 0.000 1.293 121 P CA 0.028 62.816 63.100 -0.519 0.000 0.770 121 P CB 0.300 31.678 31.700 -0.537 0.000 1.206 122 I N -1.457 118.974 120.570 -0.232 0.000 3.449 122 I HA 0.312 4.482 4.170 -0.000 0.000 0.294 122 I C 0.138 176.155 176.117 -0.167 0.000 1.163 122 I CA -0.754 60.438 61.300 -0.179 0.000 1.010 122 I CB 0.920 38.835 38.000 -0.142 0.000 1.307 122 I HN 0.284 nan 8.210 nan 0.000 0.518 123 c N 1.404 119.910 118.600 -0.157 0.000 3.246 123 c HA 0.271 4.841 4.570 -0.000 0.000 0.204 123 c C 0.481 174.517 174.090 -0.089 0.000 1.879 123 c CA -0.448 55.799 56.329 -0.137 0.000 1.318 123 c CB -1.018 41.410 42.510 -0.136 0.000 2.288 123 c HN 0.740 nan 8.230 nan 0.000 0.530 124 E N 2.524 122.547 120.200 -0.294 0.000 2.492 124 E HA 0.048 4.397 4.350 -0.000 0.000 0.266 124 E C 0.456 176.891 176.600 -0.275 0.000 1.047 124 E CA 0.920 57.126 56.400 -0.322 0.000 0.968 124 E CB 0.557 29.901 29.700 -0.594 0.000 0.960 124 E HN 0.683 nan 8.360 nan 0.000 0.452 125 K N 1.632 121.915 120.400 -0.195 0.000 2.118 125 K HA 0.467 4.787 4.320 -0.000 0.000 0.254 125 K C -0.176 176.339 176.600 -0.142 0.000 0.961 125 K CA -0.804 55.193 56.287 -0.483 0.000 0.876 125 K CB 1.323 33.248 32.500 -0.960 0.000 1.077 125 K HN 0.328 nan 8.250 nan 0.000 0.440 126 V N 0.000 119.880 119.914 -0.057 0.000 2.409 126 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 126 V CA 0.000 62.342 62.300 0.070 0.000 1.235 126 V CB 0.000 31.827 31.823 0.006 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556