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 3m1x_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKLTVVASPL APEAVGAYSQ AIICNGXVYC SGQIGLDRKT GDFAGKTIEE DATA SEQUENCE QSKQVMTNLK YVLEEAGSSM DKVVKTTCLL ADIKDFGVFN GIYAEAFGNH DATA SEQUENCE KPARACFAAA ALPKGALVEV ECIATL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.612 174.600 0.019 0.000 1.055 2 S CA 0.000 58.212 58.200 0.021 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 K N 0.984 121.396 120.400 0.021 0.000 2.355 3 K HA 0.617 4.946 4.320 0.014 0.000 0.270 3 K C -0.286 176.331 176.600 0.027 0.000 1.003 3 K CA 0.128 56.427 56.287 0.020 0.000 0.957 3 K CB -0.038 32.474 32.500 0.019 0.000 0.939 3 K HN 0.252 nan 8.250 nan 0.000 0.482 4 L N 1.864 123.101 121.223 0.023 0.000 2.289 4 L HA 0.468 4.817 4.340 0.014 0.000 0.285 4 L C 0.421 177.310 176.870 0.031 0.000 1.049 4 L CA -0.135 54.723 54.840 0.030 0.000 0.804 4 L CB 1.940 44.011 42.059 0.019 0.000 1.195 4 L HN 0.775 nan 8.230 nan 0.000 0.428 5 T N 2.146 116.725 114.554 0.042 0.000 2.824 5 T HA 0.518 4.877 4.350 0.014 0.000 0.282 5 T C -0.248 174.478 174.700 0.043 0.000 0.993 5 T CA -0.520 61.602 62.100 0.037 0.000 0.967 5 T CB 1.676 70.566 68.868 0.037 0.000 0.960 5 T HN 0.170 nan 8.240 nan 0.000 0.441 6 V N 3.955 123.889 119.914 0.033 0.000 2.555 6 V HA 0.231 4.360 4.120 0.014 0.000 0.286 6 V C 0.225 176.340 176.094 0.035 0.000 1.044 6 V CA -0.405 61.915 62.300 0.034 0.000 1.026 6 V CB 1.184 33.017 31.823 0.018 0.000 0.981 6 V HN 0.669 nan 8.190 nan 0.000 0.480 7 V N 4.442 124.384 119.914 0.047 0.000 2.394 7 V HA 0.741 4.870 4.120 0.014 0.000 0.282 7 V C 0.358 176.476 176.094 0.040 0.000 1.031 7 V CA -0.259 62.068 62.300 0.045 0.000 0.881 7 V CB 1.404 33.264 31.823 0.060 0.000 0.982 7 V HN 0.993 nan 8.190 nan 0.000 0.451 8 A N 3.518 126.353 122.820 0.025 0.000 2.745 8 A HA 0.608 4.936 4.320 0.014 0.000 0.301 8 A C -0.088 177.500 177.584 0.006 0.000 1.188 8 A CA -0.337 51.709 52.037 0.015 0.000 0.746 8 A CB 1.135 20.134 19.000 -0.001 0.000 1.207 8 A HN 0.719 nan 8.150 nan 0.000 0.432 9 S N 3.039 118.747 115.700 0.012 0.000 2.565 9 S HA 0.458 4.937 4.470 0.014 0.000 0.276 9 S C -1.149 173.423 174.600 -0.046 0.000 1.326 9 S CA -1.007 57.184 58.200 -0.015 0.000 1.045 9 S CB 0.688 63.892 63.200 0.006 0.000 0.918 9 S HN 0.520 nan 8.310 nan 0.000 0.505 10 P HA 0.095 nan 4.420 nan 0.000 0.245 10 P C 0.880 178.090 177.300 -0.149 0.000 1.212 10 P CA 0.433 63.478 63.100 -0.091 0.000 0.774 10 P CB 0.087 31.736 31.700 -0.085 0.000 0.999 11 L N -1.454 119.617 121.223 -0.253 0.000 2.357 11 L HA 0.263 4.612 4.340 0.014 0.000 0.211 11 L C 1.500 178.180 176.870 -0.316 0.000 1.075 11 L CA 0.025 54.560 54.840 -0.508 0.000 0.830 11 L CB -0.525 40.843 42.059 -1.152 0.000 0.996 11 L HN -0.140 nan 8.230 nan 0.000 0.467 12 A N 0.257 123.038 122.820 -0.065 0.000 2.271 12 A HA 0.497 4.826 4.320 0.014 0.000 0.288 12 A C -2.325 175.301 177.584 0.070 0.000 1.094 12 A CA -1.303 50.821 52.037 0.145 0.000 0.828 12 A CB -0.301 18.807 19.000 0.179 0.000 1.091 12 A HN -0.102 nan 8.150 nan 0.000 0.493 13 P HA 0.074 nan 4.420 nan 0.000 0.266 13 P C -0.402 176.932 177.300 0.057 0.000 1.195 13 P CA 0.124 63.256 63.100 0.052 0.000 0.768 13 P CB 0.279 32.008 31.700 0.050 0.000 0.838 14 E N 1.788 122.006 120.200 0.030 0.000 2.413 14 E HA 0.262 4.621 4.350 0.014 0.000 0.263 14 E C -0.666 175.953 176.600 0.031 0.000 1.015 14 E CA -0.712 55.697 56.400 0.015 0.000 0.916 14 E CB 0.314 30.009 29.700 -0.008 0.000 0.947 14 E HN 0.313 nan 8.360 nan 0.000 0.440 15 A N 4.046 126.849 122.820 -0.030 0.000 2.582 15 A HA 0.357 4.685 4.320 0.014 0.000 0.336 15 A C -0.594 176.814 177.584 -0.293 0.000 1.445 15 A CA -0.827 51.091 52.037 -0.197 0.000 0.997 15 A CB 0.343 19.226 19.000 -0.196 0.000 1.148 15 A HN 0.425 nan 8.150 nan 0.000 0.514 16 V N 3.051 122.817 119.914 -0.247 0.000 2.239 16 V HA 0.706 4.835 4.120 0.014 0.000 0.267 16 V C 0.830 176.807 176.094 -0.196 0.000 1.056 16 V CA 0.680 62.881 62.300 -0.164 0.000 0.830 16 V CB -0.444 31.343 31.823 -0.060 0.000 1.090 16 V HN 1.411 nan 8.190 nan 0.000 0.459 17 G N 3.502 112.123 108.800 -0.298 0.000 2.366 17 G HA2 0.330 4.299 3.960 0.014 0.000 0.190 17 G HA3 0.330 4.299 3.960 0.014 0.000 0.190 17 G C 0.247 174.997 174.900 -0.248 0.000 1.299 17 G CA 0.070 45.061 45.100 -0.182 0.000 1.056 17 G HN 0.829 nan 8.290 nan 0.000 0.468 18 A N -0.137 122.639 122.820 -0.072 0.000 2.359 18 A HA 0.654 4.982 4.320 0.014 0.000 0.240 18 A C 0.279 177.904 177.584 0.068 0.000 1.306 18 A CA 1.314 53.359 52.037 0.013 0.000 0.898 18 A CB -1.167 17.883 19.000 0.084 0.000 0.956 18 A HN 1.780 nan 8.150 nan 0.000 0.497 19 Y N -4.547 115.762 120.300 0.015 0.000 2.615 19 Y HA 0.773 5.331 4.550 0.013 0.000 0.341 19 Y C -0.340 175.573 175.900 0.022 0.000 1.089 19 Y CA -1.456 56.657 58.100 0.020 0.000 1.049 19 Y CB 0.531 39.007 38.460 0.026 0.000 1.296 19 Y HN -0.147 nan 8.280 nan 0.000 0.470 20 S N 0.872 116.655 115.700 0.138 0.000 2.593 20 S HA 0.231 4.710 4.470 0.014 0.000 0.297 20 S C 0.488 175.222 174.600 0.224 0.000 1.112 20 S CA -0.878 57.382 58.200 0.099 0.000 1.043 20 S CB 1.769 65.011 63.200 0.069 0.000 1.054 20 S HN 0.842 nan 8.310 nan 0.000 0.516 21 Q N 0.613 120.514 119.800 0.167 0.000 2.112 21 Q HA -0.020 4.329 4.340 0.014 0.000 0.206 21 Q C 0.500 176.589 176.000 0.149 0.000 0.987 21 Q CA 1.304 57.211 55.803 0.174 0.000 0.858 21 Q CB -0.018 28.794 28.738 0.123 0.000 0.905 21 Q HN 0.744 nan 8.270 nan 0.000 0.420 22 A N -0.464 122.433 122.820 0.128 0.000 2.610 22 A HA 0.595 4.924 4.320 0.014 0.000 0.291 22 A C -1.616 176.042 177.584 0.123 0.000 1.086 22 A CA -0.739 51.376 52.037 0.131 0.000 0.677 22 A CB 1.469 20.537 19.000 0.112 0.000 1.278 22 A HN 0.076 nan 8.150 nan 0.000 0.414 23 I N 1.409 122.072 120.570 0.155 0.000 2.498 23 I HA 0.403 4.582 4.170 0.014 0.000 0.290 23 I C -0.603 175.627 176.117 0.188 0.000 1.032 23 I CA -0.353 61.032 61.300 0.142 0.000 1.073 23 I CB 1.496 39.565 38.000 0.115 0.000 1.251 23 I HN 0.560 nan 8.210 nan 0.000 0.426 24 I N 5.212 125.862 120.570 0.134 0.000 2.365 24 I HA 0.399 4.578 4.170 0.014 0.000 0.291 24 I C -0.108 176.092 176.117 0.139 0.000 1.004 24 I CA -0.248 61.132 61.300 0.133 0.000 1.311 24 I CB 1.527 39.575 38.000 0.079 0.000 1.401 24 I HN 0.499 nan 8.210 nan 0.000 0.491 25 C N 6.768 126.180 119.300 0.186 0.000 2.871 25 C HA 0.334 4.802 4.460 0.014 0.000 0.378 25 C C -0.290 174.793 174.990 0.155 0.000 1.052 25 C CA -0.664 58.442 59.018 0.147 0.000 1.250 25 C CB 0.498 28.314 27.740 0.127 0.000 1.689 25 C HN 0.940 nan 8.230 nan 0.000 0.506 26 N N 3.720 122.477 118.700 0.095 0.000 2.725 26 N HA -0.137 4.612 4.740 0.014 0.000 0.251 26 N C 0.289 175.845 175.510 0.076 0.000 1.031 26 N CA 2.491 55.588 53.050 0.079 0.000 0.720 26 N CB -1.197 37.340 38.487 0.082 0.000 0.930 26 N HN 2.074 nan 8.380 nan 0.000 0.543 30 Y N 2.721 123.054 120.300 0.056 0.000 2.434 30 Y HA 0.544 5.099 4.550 0.007 0.000 0.341 30 Y C 0.546 176.487 175.900 0.067 0.000 0.965 30 Y CA -0.411 57.726 58.100 0.060 0.000 1.205 30 Y CB 1.423 39.915 38.460 0.054 0.000 1.121 30 Y HN 0.662 nan 8.280 nan 0.000 0.507 31 C N 2.480 121.869 119.300 0.149 0.000 2.330 31 C HA 0.421 4.890 4.460 0.014 0.000 0.344 31 C C 0.707 175.774 174.990 0.128 0.000 1.273 31 C CA -0.810 58.285 59.018 0.128 0.000 1.879 31 C CB 0.153 27.953 27.740 0.101 0.000 2.376 31 C HN 0.859 nan 8.230 nan 0.000 0.534 32 S N 1.619 117.390 115.700 0.118 0.000 2.569 32 S HA 0.272 4.750 4.470 0.014 0.000 0.274 32 S C 0.819 175.452 174.600 0.056 0.000 1.353 32 S CA -0.151 58.095 58.200 0.078 0.000 1.023 32 S CB 0.346 63.588 63.200 0.070 0.000 0.876 32 S HN 1.037 nan 8.310 nan 0.000 0.540 33 G N 2.105 110.916 108.800 0.017 0.000 2.389 33 G HA2 0.180 4.149 3.960 0.014 0.000 0.287 33 G HA3 0.180 4.149 3.960 0.014 0.000 0.287 33 G C -0.149 174.754 174.900 0.004 0.000 1.126 33 G CA -0.418 44.691 45.100 0.015 0.000 1.073 33 G HN 0.481 nan 8.290 nan 0.000 0.429 34 Q N 0.936 120.760 119.800 0.039 0.000 2.332 34 Q HA 0.271 4.620 4.340 0.014 0.000 0.263 34 Q C 0.787 176.819 176.000 0.052 0.000 0.979 34 Q CA 0.062 55.894 55.803 0.047 0.000 0.885 34 Q CB 1.789 30.567 28.738 0.066 0.000 1.218 34 Q HN 0.735 nan 8.270 nan 0.000 0.405 35 I N -2.534 118.071 120.570 0.058 0.000 2.982 35 I HA 0.635 4.814 4.170 0.014 0.000 0.312 35 I C 0.884 177.083 176.117 0.137 0.000 1.041 35 I CA -1.184 60.188 61.300 0.119 0.000 1.053 35 I CB 1.453 39.548 38.000 0.158 0.000 1.248 35 I HN 0.496 nan 8.210 nan 0.000 0.471 36 G N 3.535 112.494 108.800 0.264 0.000 3.530 36 G HA2 0.344 4.313 3.960 0.014 0.000 0.269 36 G HA3 0.344 4.313 3.960 0.014 0.000 0.269 36 G C 0.157 175.167 174.900 0.184 0.000 1.314 36 G CA -0.376 44.869 45.100 0.242 0.000 1.441 36 G HN 0.405 nan 8.290 nan 0.000 0.595 37 L N 0.283 121.492 121.223 -0.024 0.000 2.397 37 L HA 0.246 4.594 4.340 0.014 0.000 0.271 37 L C -0.093 176.768 176.870 -0.015 0.000 1.148 37 L CA -0.655 54.096 54.840 -0.147 0.000 0.825 37 L CB 1.142 43.065 42.059 -0.227 0.000 1.117 37 L HN 0.059 nan 8.230 nan 0.000 0.456 38 D N 1.759 122.153 120.400 -0.010 0.000 2.317 38 D HA 0.103 4.751 4.640 0.014 0.000 0.234 38 D C 0.864 177.170 176.300 0.009 0.000 1.112 38 D CA -0.509 53.509 54.000 0.030 0.000 0.840 38 D CB 1.336 42.159 40.800 0.038 0.000 1.078 38 D HN 0.305 nan 8.370 nan 0.000 0.486 39 R N 3.838 124.352 120.500 0.024 0.000 2.139 39 R HA -0.146 4.202 4.340 0.014 0.000 0.243 39 R C 1.413 177.706 176.300 -0.011 0.000 1.145 39 R CA 1.763 57.863 56.100 -0.001 0.000 0.976 39 R CB -0.055 30.239 30.300 -0.010 0.000 0.866 39 R HN 0.423 nan 8.270 nan 0.000 0.449 40 K N -1.192 119.206 120.400 -0.004 0.000 2.147 40 K HA -0.082 4.246 4.320 0.014 0.000 0.205 40 K C 1.647 178.243 176.600 -0.007 0.000 1.049 40 K CA 1.808 58.091 56.287 -0.007 0.000 0.936 40 K CB 0.026 32.526 32.500 0.000 0.000 0.722 40 K HN 0.516 nan 8.250 nan 0.000 0.446 41 T N -4.295 110.255 114.554 -0.006 0.000 2.971 41 T HA 0.183 4.541 4.350 0.014 0.000 0.252 41 T C 1.443 176.130 174.700 -0.022 0.000 1.022 41 T CA 0.411 62.506 62.100 -0.008 0.000 0.980 41 T CB 0.630 69.498 68.868 0.001 0.000 1.044 41 T HN 0.261 nan 8.240 nan 0.000 0.501 42 G N 1.683 110.462 108.800 -0.036 0.000 2.187 42 G HA2 -0.196 3.773 3.960 0.014 0.000 0.261 42 G HA3 -0.196 3.773 3.960 0.014 0.000 0.261 42 G C -0.447 174.391 174.900 -0.105 0.000 1.000 42 G CA 0.513 45.576 45.100 -0.061 0.000 0.718 42 G HN 0.631 nan 8.290 nan 0.000 0.519 43 D N -1.091 119.252 120.400 -0.096 0.000 2.423 43 D HA 0.606 5.255 4.640 0.014 0.000 0.235 43 D C 0.522 176.740 176.300 -0.138 0.000 1.011 43 D CA -0.856 53.077 54.000 -0.111 0.000 0.963 43 D CB 0.538 41.335 40.800 -0.004 0.000 1.349 43 D HN -0.059 nan 8.370 nan 0.000 0.508 44 F N 0.901 120.865 119.950 0.023 0.000 2.602 44 F HA 0.147 4.683 4.527 0.014 0.000 0.367 44 F C 1.805 177.618 175.800 0.023 0.000 1.126 44 F CA -0.129 57.885 58.000 0.023 0.000 1.321 44 F CB 0.341 39.352 39.000 0.018 0.000 1.094 44 F HN 0.442 nan 8.300 nan 0.000 0.594 45 A N 2.448 125.396 122.820 0.214 0.000 2.019 45 A HA 0.317 4.645 4.320 0.014 0.000 0.219 45 A C 1.207 178.860 177.584 0.114 0.000 1.164 45 A CA 1.613 53.727 52.037 0.127 0.000 0.644 45 A CB -0.842 18.221 19.000 0.104 0.000 0.805 45 A HN 0.995 nan 8.150 nan 0.000 0.449 46 G N -4.376 104.507 108.800 0.137 0.000 2.495 46 G HA2 0.487 4.456 3.960 0.014 0.000 0.294 46 G HA3 0.487 4.456 3.960 0.014 0.000 0.294 46 G C 0.189 175.119 174.900 0.051 0.000 1.397 46 G CA 0.428 45.577 45.100 0.083 0.000 0.790 46 G HN 0.514 nan 8.290 nan 0.000 0.486 47 K N -1.100 119.305 120.400 0.009 0.000 2.418 47 K HA 0.474 4.803 4.320 0.014 0.000 0.195 47 K C 1.404 177.968 176.600 -0.059 0.000 1.035 47 K CA 1.748 58.008 56.287 -0.046 0.000 1.003 47 K CB -0.415 32.068 32.500 -0.027 0.000 0.793 47 K HN 1.484 nan 8.250 nan 0.000 0.494 48 T N -2.992 111.546 114.554 -0.027 0.000 2.927 48 T HA 0.432 4.791 4.350 0.014 0.000 0.281 48 T C 1.135 175.825 174.700 -0.017 0.000 0.998 48 T CA -0.234 61.854 62.100 -0.021 0.000 1.019 48 T CB 1.328 70.194 68.868 -0.003 0.000 1.061 48 T HN 0.062 nan 8.240 nan 0.000 0.518 49 I N 0.913 121.478 120.570 -0.007 0.000 2.286 49 I HA -0.056 4.122 4.170 0.014 0.000 0.248 49 I C 2.116 178.261 176.117 0.047 0.000 1.115 49 I CA 1.661 62.972 61.300 0.018 0.000 1.392 49 I CB -0.621 37.398 38.000 0.032 0.000 1.065 49 I HN 0.815 nan 8.210 nan 0.000 0.418 50 E N 0.561 120.780 120.200 0.032 0.000 2.051 50 E HA -0.218 4.141 4.350 0.014 0.000 0.192 50 E C 2.155 178.774 176.600 0.032 0.000 0.991 50 E CA 1.736 58.154 56.400 0.029 0.000 0.799 50 E CB -0.277 29.432 29.700 0.014 0.000 0.748 50 E HN 0.570 nan 8.360 nan 0.000 0.449 51 E N 0.440 120.658 120.200 0.030 0.000 2.051 51 E HA -0.208 4.150 4.350 0.014 0.000 0.192 51 E C 2.191 178.828 176.600 0.062 0.000 0.991 51 E CA 1.172 57.595 56.400 0.039 0.000 0.799 51 E CB -0.061 29.663 29.700 0.039 0.000 0.748 51 E HN 0.297 nan 8.360 nan 0.000 0.449 52 Q N 0.070 119.910 119.800 0.067 0.000 2.123 52 Q HA -0.074 4.274 4.340 0.014 0.000 0.199 52 Q C 2.364 178.431 176.000 0.112 0.000 0.966 52 Q CA 1.162 57.026 55.803 0.102 0.000 0.845 52 Q CB 0.083 28.860 28.738 0.065 0.000 0.907 52 Q HN 0.109 nan 8.270 nan 0.000 0.439 53 S N 1.119 116.891 115.700 0.120 0.000 2.368 53 S HA -0.145 4.333 4.470 0.014 0.000 0.225 53 S C 1.739 176.397 174.600 0.096 0.000 1.030 53 S CA 1.215 59.523 58.200 0.179 0.000 0.999 53 S CB -0.083 63.263 63.200 0.243 0.000 0.844 53 S HN 0.278 nan 8.310 nan 0.000 0.459 54 K N 0.765 121.189 120.400 0.040 0.000 2.057 54 K HA -0.131 4.198 4.320 0.014 0.000 0.207 54 K C 2.440 179.031 176.600 -0.016 0.000 1.049 54 K CA 1.280 57.561 56.287 -0.010 0.000 0.931 54 K CB -0.172 32.320 32.500 -0.014 0.000 0.714 54 K HN 0.139 nan 8.250 nan 0.000 0.440 55 Q N 0.956 120.770 119.800 0.023 0.000 2.084 55 Q HA -0.111 4.238 4.340 0.014 0.000 0.202 55 Q C 1.898 177.907 176.000 0.016 0.000 0.978 55 Q CA 1.367 57.184 55.803 0.024 0.000 0.844 55 Q CB -0.163 28.619 28.738 0.073 0.000 0.898 55 Q HN 0.069 nan 8.270 nan 0.000 0.426 56 V N 0.134 120.083 119.914 0.059 0.000 2.287 56 V HA -0.291 3.837 4.120 0.014 0.000 0.248 56 V C 2.172 178.272 176.094 0.011 0.000 1.053 56 V CA 1.861 64.202 62.300 0.069 0.000 1.027 56 V CB -0.524 31.379 31.823 0.134 0.000 0.646 56 V HN 0.445 nan 8.190 nan 0.000 0.447 57 M N -0.721 118.865 119.600 -0.023 0.000 2.229 57 M HA -0.091 4.397 4.480 0.014 0.000 0.264 57 M C 2.232 178.391 176.300 -0.237 0.000 1.063 57 M CA 1.626 56.844 55.300 -0.136 0.000 1.114 57 M CB -1.834 30.654 32.600 -0.187 0.000 1.387 57 M HN 0.357 nan 8.290 nan 0.000 0.420 58 T N 1.348 115.752 114.554 -0.249 0.000 2.746 58 T HA -0.099 4.259 4.350 0.014 0.000 0.267 58 T C 1.717 176.051 174.700 -0.611 0.000 1.039 58 T CA 1.383 63.215 62.100 -0.445 0.000 1.142 58 T CB -0.236 68.410 68.868 -0.371 0.000 0.866 58 T HN 0.304 nan 8.240 nan 0.000 0.444 59 N N 1.226 119.760 118.700 -0.277 0.000 2.069 59 N HA -0.039 4.710 4.740 0.014 0.000 0.191 59 N C 1.726 177.214 175.510 -0.035 0.000 1.031 59 N CA 0.693 53.703 53.050 -0.067 0.000 0.852 59 N CB -0.744 37.777 38.487 0.056 0.000 1.018 59 N HN 0.177 nan 8.380 nan 0.000 0.423 60 L N 1.865 123.050 121.223 -0.064 0.000 2.012 60 L HA -0.167 4.182 4.340 0.014 0.000 0.210 60 L C 2.270 179.102 176.870 -0.063 0.000 1.073 60 L CA 1.757 56.578 54.840 -0.031 0.000 0.748 60 L CB -0.551 41.489 42.059 -0.032 0.000 0.891 60 L HN 0.148 nan 8.230 nan 0.000 0.431 61 K N -1.877 118.415 120.400 -0.179 0.000 2.063 61 K HA -0.247 4.081 4.320 0.014 0.000 0.208 61 K C 2.181 178.766 176.600 -0.026 0.000 1.048 61 K CA 1.788 57.978 56.287 -0.163 0.000 0.928 61 K CB -0.323 32.017 32.500 -0.268 0.000 0.713 61 K HN 0.256 nan 8.250 nan 0.000 0.442 62 Y N 0.705 120.988 120.300 -0.030 0.000 2.165 62 Y HA -0.203 4.355 4.550 0.013 0.000 0.286 62 Y C 2.372 178.270 175.900 -0.003 0.000 1.155 62 Y CA 0.774 58.865 58.100 -0.015 0.000 1.164 62 Y CB -0.878 37.577 38.460 -0.009 0.000 0.978 62 Y HN -0.130 nan 8.280 nan 0.000 0.513 63 V N -0.097 119.921 119.914 0.174 0.000 2.295 63 V HA -0.283 3.845 4.120 0.014 0.000 0.246 63 V C 2.415 178.556 176.094 0.079 0.000 1.049 63 V CA 1.611 63.978 62.300 0.113 0.000 1.024 63 V CB -0.900 30.985 31.823 0.102 0.000 0.648 63 V HN 0.332 nan 8.190 nan 0.000 0.447 64 L N -0.359 120.899 121.223 0.059 0.000 2.017 64 L HA -0.218 4.131 4.340 0.014 0.000 0.208 64 L C 2.587 179.479 176.870 0.036 0.000 1.073 64 L CA 1.816 56.679 54.840 0.039 0.000 0.745 64 L CB -0.642 41.430 42.059 0.022 0.000 0.894 64 L HN 0.372 nan 8.230 nan 0.000 0.432 65 E N -0.253 119.974 120.200 0.045 0.000 2.085 65 E HA -0.290 4.069 4.350 0.014 0.000 0.194 65 E C 2.055 178.678 176.600 0.038 0.000 0.994 65 E CA 1.364 57.789 56.400 0.041 0.000 0.801 65 E CB -0.034 29.703 29.700 0.062 0.000 0.743 65 E HN 0.347 nan 8.360 nan 0.000 0.453 66 E N 0.771 121.001 120.200 0.049 0.000 2.153 66 E HA -0.138 4.221 4.350 0.014 0.000 0.194 66 E C 1.632 178.250 176.600 0.031 0.000 0.988 66 E CA 1.198 57.619 56.400 0.035 0.000 0.811 66 E CB -0.085 29.638 29.700 0.038 0.000 0.746 66 E HN 0.241 nan 8.360 nan 0.000 0.466 67 A N -0.651 122.190 122.820 0.036 0.000 2.206 67 A HA 0.300 4.628 4.320 0.014 0.000 0.211 67 A C 1.812 179.411 177.584 0.024 0.000 1.158 67 A CA 0.947 53.004 52.037 0.034 0.000 0.761 67 A CB -0.590 18.433 19.000 0.039 0.000 0.801 67 A HN 0.515 nan 8.150 nan 0.000 0.473 68 G N -1.272 107.540 108.800 0.019 0.000 2.141 68 G HA2 -0.207 3.762 3.960 0.014 0.000 0.242 68 G HA3 -0.207 3.762 3.960 0.014 0.000 0.242 68 G C 0.438 175.342 174.900 0.006 0.000 0.982 68 G CA 0.786 45.893 45.100 0.012 0.000 0.662 68 G HN 0.985 nan 8.290 nan 0.000 0.527 69 S N -1.049 114.655 115.700 0.007 0.000 2.618 69 S HA 0.937 5.416 4.470 0.014 0.000 0.284 69 S C 0.387 174.983 174.600 -0.006 0.000 1.102 69 S CA 1.059 59.258 58.200 -0.001 0.000 0.984 69 S CB 1.638 64.840 63.200 0.002 0.000 1.280 69 S HN 2.004 nan 8.310 nan 0.000 0.525 70 S N -0.414 115.278 115.700 -0.014 0.000 2.615 70 S HA 0.335 4.814 4.470 0.014 0.000 0.268 70 S C 0.564 175.153 174.600 -0.019 0.000 1.146 70 S CA -0.745 57.438 58.200 -0.027 0.000 0.818 70 S CB 0.447 63.620 63.200 -0.045 0.000 1.111 70 S HN 0.509 nan 8.310 nan 0.000 0.465 71 M N 1.180 120.760 119.600 -0.034 0.000 2.149 71 M HA -0.071 4.417 4.480 0.014 0.000 0.261 71 M C 0.812 177.150 176.300 0.063 0.000 1.064 71 M CA 1.647 56.967 55.300 0.034 0.000 1.102 71 M CB -1.573 30.943 32.600 -0.139 0.000 1.369 71 M HN 0.731 nan 8.290 nan 0.000 0.408 72 D N 0.356 120.662 120.400 -0.158 0.000 2.350 72 D HA -0.065 4.583 4.640 0.014 0.000 0.216 72 D C 1.430 177.355 176.300 -0.625 0.000 0.968 72 D CA 0.876 54.547 54.000 -0.548 0.000 0.894 72 D CB -0.059 40.564 40.800 -0.294 0.000 0.909 72 D HN 0.382 nan 8.370 nan 0.000 0.520 73 K N -0.003 120.255 120.400 -0.237 0.000 2.387 73 K HA 0.130 4.459 4.320 0.014 0.000 0.198 73 K C 0.000 176.601 176.600 0.002 0.000 1.022 73 K CA -0.121 56.102 56.287 -0.106 0.000 1.128 73 K CB 1.222 33.688 32.500 -0.057 0.000 0.853 73 K HN -0.087 nan 8.250 nan 0.000 0.523 74 V N 1.773 121.744 119.914 0.094 0.000 2.521 74 V HA -0.050 4.078 4.120 0.014 0.000 0.286 74 V C 1.358 177.563 176.094 0.186 0.000 1.034 74 V CA 0.194 62.599 62.300 0.175 0.000 1.045 74 V CB 1.371 33.368 31.823 0.290 0.000 0.974 74 V HN -0.004 nan 8.190 nan 0.000 0.480 75 V N 3.670 123.629 119.914 0.074 0.000 2.685 75 V HA 0.175 4.304 4.120 0.014 0.000 0.244 75 V C 0.541 176.636 176.094 0.001 0.000 1.054 75 V CA 1.000 63.322 62.300 0.038 0.000 1.076 75 V CB 0.071 31.899 31.823 0.007 0.000 0.725 75 V HN 0.874 nan 8.190 nan 0.000 0.467 76 K N 0.689 121.097 120.400 0.014 0.000 2.557 76 K HA 0.487 4.816 4.320 0.014 0.000 0.257 76 K C -0.720 175.922 176.600 0.070 0.000 0.933 76 K CA 0.001 56.303 56.287 0.025 0.000 0.820 76 K CB 1.961 34.480 32.500 0.031 0.000 1.330 76 K HN 0.247 nan 8.250 nan 0.000 0.432 77 T N -0.736 113.879 114.554 0.101 0.000 2.924 77 T HA 0.748 5.106 4.350 0.014 0.000 0.291 77 T C -0.790 173.993 174.700 0.138 0.000 1.045 77 T CA -0.666 61.536 62.100 0.171 0.000 1.015 77 T CB 1.702 70.764 68.868 0.323 0.000 1.103 77 T HN 0.392 nan 8.240 nan 0.000 0.496 78 T N 1.226 115.863 114.554 0.139 0.000 2.841 78 T HA 0.541 4.900 4.350 0.014 0.000 0.285 78 T C -0.813 173.913 174.700 0.043 0.000 0.991 78 T CA -0.575 61.590 62.100 0.109 0.000 0.966 78 T CB 0.541 69.493 68.868 0.141 0.000 0.962 78 T HN 0.909 nan 8.240 nan 0.000 0.438 79 C N 4.617 123.885 119.300 -0.053 0.000 2.293 79 C HA 0.642 5.111 4.460 0.014 0.000 0.323 79 C C -0.404 174.302 174.990 -0.473 0.000 1.240 79 C CA -1.029 57.855 59.018 -0.222 0.000 1.497 79 C CB -0.952 26.683 27.740 -0.175 0.000 2.171 79 C HN 0.712 nan 8.230 nan 0.000 0.465 80 L N 4.554 125.451 121.223 -0.543 0.000 2.296 80 L HA 0.662 5.011 4.340 0.014 0.000 0.286 80 L C -0.118 176.441 176.870 -0.520 0.000 1.023 80 L CA 0.004 54.411 54.840 -0.721 0.000 0.812 80 L CB 0.716 42.422 42.059 -0.588 0.000 1.223 80 L HN 0.491 nan 8.230 nan 0.000 0.421 81 L N 1.837 122.789 121.223 -0.452 0.000 2.342 81 L HA 0.630 4.979 4.340 0.014 0.000 0.271 81 L C 1.099 177.859 176.870 -0.182 0.000 1.008 81 L CA -0.592 54.077 54.840 -0.286 0.000 0.818 81 L CB 1.921 43.852 42.059 -0.213 0.000 1.296 81 L HN 0.759 nan 8.230 nan 0.000 0.427 82 A N 0.629 123.371 122.820 -0.131 0.000 2.066 82 A HA -0.044 4.285 4.320 0.014 0.000 0.218 82 A C 0.359 177.909 177.584 -0.057 0.000 1.157 82 A CA 1.207 53.194 52.037 -0.083 0.000 0.670 82 A CB -0.200 18.751 19.000 -0.080 0.000 0.804 82 A HN 0.738 nan 8.150 nan 0.000 0.453 83 D N -1.906 118.462 120.400 -0.053 0.000 2.890 83 D HA 0.279 4.928 4.640 0.014 0.000 0.233 83 D C 0.235 176.529 176.300 -0.010 0.000 1.306 83 D CA -0.646 53.338 54.000 -0.026 0.000 0.929 83 D CB 0.816 41.605 40.800 -0.019 0.000 1.512 83 D HN -0.098 nan 8.370 nan 0.000 0.568 84 I N 4.387 124.953 120.570 -0.006 0.000 2.423 84 I HA -0.203 3.975 4.170 0.014 0.000 0.254 84 I C 2.312 178.462 176.117 0.056 0.000 1.151 84 I CA 1.623 62.926 61.300 0.006 0.000 1.421 84 I CB -0.136 37.846 38.000 -0.029 0.000 1.079 84 I HN 0.572 nan 8.210 nan 0.000 0.431 85 K N -0.526 119.900 120.400 0.043 0.000 2.160 85 K HA -0.215 4.114 4.320 0.014 0.000 0.206 85 K C 1.200 177.855 176.600 0.092 0.000 1.047 85 K CA 1.928 58.250 56.287 0.059 0.000 0.930 85 K CB -0.493 32.027 32.500 0.033 0.000 0.720 85 K HN 0.247 nan 8.250 nan 0.000 0.450 86 D N 0.032 120.485 120.400 0.090 0.000 2.363 86 D HA -0.039 4.609 4.640 0.014 0.000 0.226 86 D C 1.178 177.588 176.300 0.184 0.000 1.020 86 D CA 0.163 54.224 54.000 0.103 0.000 0.892 86 D CB -0.122 40.714 40.800 0.059 0.000 0.900 86 D HN 0.215 nan 8.370 nan 0.000 0.531 87 F N 1.818 121.797 119.950 0.049 0.000 2.095 87 F HA -0.129 4.406 4.527 0.014 0.000 0.298 87 F C 2.225 178.097 175.800 0.119 0.000 1.104 87 F CA 1.927 59.981 58.000 0.089 0.000 1.232 87 F CB -0.476 38.547 39.000 0.039 0.000 0.987 87 F HN -0.003 nan 8.300 nan 0.000 0.475 88 G N -0.176 108.660 108.800 0.062 0.000 2.421 88 G HA2 -0.206 3.763 3.960 0.014 0.000 0.216 88 G HA3 -0.206 3.763 3.960 0.014 0.000 0.216 88 G C 1.791 176.639 174.900 -0.086 0.000 1.171 88 G CA 1.187 46.245 45.100 -0.069 0.000 0.775 88 G HN 0.348 nan 8.290 nan 0.000 0.543 89 V N 0.538 120.448 119.914 -0.007 0.000 2.295 89 V HA -0.141 3.987 4.120 0.014 0.000 0.246 89 V C 2.351 178.428 176.094 -0.028 0.000 1.049 89 V CA 1.934 64.230 62.300 -0.008 0.000 1.024 89 V CB -0.663 31.175 31.823 0.025 0.000 0.648 89 V HN 0.399 nan 8.190 nan 0.000 0.447 90 F N 1.837 121.736 119.950 -0.085 0.000 2.126 90 F HA -0.222 4.313 4.527 0.013 0.000 0.299 90 F C 2.295 178.032 175.800 -0.105 0.000 1.096 90 F CA 2.048 60.001 58.000 -0.079 0.000 1.255 90 F CB -0.521 38.434 39.000 -0.075 0.000 0.997 90 F HN 0.175 nan 8.300 nan 0.000 0.479 91 N N 0.852 119.281 118.700 -0.451 0.000 2.069 91 N HA -0.153 4.596 4.740 0.014 0.000 0.191 91 N C 2.174 177.485 175.510 -0.331 0.000 1.031 91 N CA 1.596 54.333 53.050 -0.521 0.000 0.852 91 N CB -1.292 36.874 38.487 -0.535 0.000 1.018 91 N HN 0.501 nan 8.380 nan 0.000 0.423 92 G N 0.969 109.628 108.800 -0.235 0.000 2.440 92 G HA2 -0.177 3.791 3.960 0.014 0.000 0.218 92 G HA3 -0.177 3.791 3.960 0.014 0.000 0.218 92 G C 1.699 176.511 174.900 -0.146 0.000 1.154 92 G CA 0.490 45.501 45.100 -0.148 0.000 0.767 92 G HN 0.297 nan 8.290 nan 0.000 0.552 93 I N -0.960 119.490 120.570 -0.199 0.000 2.252 93 I HA -0.098 4.081 4.170 0.014 0.000 0.245 93 I C 2.405 178.400 176.117 -0.203 0.000 1.102 93 I CA 0.915 62.109 61.300 -0.177 0.000 1.385 93 I CB -0.254 37.658 38.000 -0.146 0.000 1.064 93 I HN 0.247 nan 8.210 nan 0.000 0.414 94 Y N 1.762 121.762 120.300 -0.501 0.000 2.128 94 Y HA -0.333 4.225 4.550 0.014 0.000 0.284 94 Y C 2.541 178.375 175.900 -0.110 0.000 1.154 94 Y CA 1.750 59.626 58.100 -0.373 0.000 1.149 94 Y CB -0.259 37.798 38.460 -0.672 0.000 0.976 94 Y HN 0.121 nan 8.280 nan 0.000 0.505 95 A N 0.075 122.926 122.820 0.052 0.000 1.902 95 A HA -0.235 4.094 4.320 0.014 0.000 0.217 95 A C 2.240 179.807 177.584 -0.029 0.000 1.181 95 A CA 1.833 53.898 52.037 0.046 0.000 0.623 95 A CB -0.904 18.116 19.000 0.032 0.000 0.818 95 A HN 0.668 nan 8.150 nan 0.000 0.443 96 E N -0.095 120.061 120.200 -0.074 0.000 2.106 96 E HA -0.108 4.251 4.350 0.014 0.000 0.192 96 E C 2.113 178.639 176.600 -0.123 0.000 0.984 96 E CA 0.910 57.262 56.400 -0.080 0.000 0.806 96 E CB -0.230 29.422 29.700 -0.081 0.000 0.750 96 E HN 0.531 nan 8.360 nan 0.000 0.458 97 A N 0.208 122.904 122.820 -0.207 0.000 1.933 97 A HA -0.143 4.186 4.320 0.014 0.000 0.218 97 A C 1.716 179.064 177.584 -0.393 0.000 1.175 97 A CA 1.129 52.964 52.037 -0.336 0.000 0.628 97 A CB -0.610 18.109 19.000 -0.468 0.000 0.814 97 A HN 0.341 nan 8.150 nan 0.000 0.444 98 F N -0.765 119.043 119.950 -0.238 0.000 2.754 98 F HA 0.330 4.865 4.527 0.014 0.000 0.297 98 F C 1.954 177.710 175.800 -0.073 0.000 1.122 98 F CA 0.388 58.289 58.000 -0.166 0.000 1.400 98 F CB -0.263 38.587 39.000 -0.250 0.000 1.117 98 F HN 0.470 nan 8.300 nan 0.000 0.587 99 G N 0.997 109.838 108.800 0.068 0.000 2.583 99 G HA2 -0.399 3.570 3.960 0.014 0.000 0.292 99 G HA3 -0.399 3.570 3.960 0.014 0.000 0.292 99 G C 1.008 175.951 174.900 0.072 0.000 1.203 99 G CA 0.542 45.670 45.100 0.047 0.000 0.987 99 G HN 0.253 nan 8.290 nan 0.000 0.554 100 N N 1.128 119.871 118.700 0.072 0.000 2.461 100 N HA 0.042 4.790 4.740 0.014 0.000 0.188 100 N C 0.728 176.289 175.510 0.086 0.000 1.134 100 N CA 0.861 53.947 53.050 0.061 0.000 0.878 100 N CB -0.125 38.389 38.487 0.045 0.000 0.972 100 N HN 0.657 nan 8.380 nan 0.000 0.456 101 H N 1.293 120.381 119.070 0.029 0.000 2.683 101 H HA 0.220 4.784 4.556 0.013 0.000 0.339 101 H C -0.347 174.923 175.328 -0.096 0.000 1.081 101 H CA 0.321 56.365 56.048 -0.006 0.000 1.432 101 H CB 0.475 30.271 29.762 0.057 0.000 1.462 101 H HN -0.215 nan 8.280 nan 0.000 0.557 102 K N 6.636 126.599 120.400 -0.728 0.000 2.687 102 K HA 0.254 4.583 4.320 0.014 0.000 0.197 102 K C -2.529 173.717 176.600 -0.590 0.000 1.049 102 K CA -1.721 54.265 56.287 -0.500 0.000 1.030 102 K CB 1.164 33.527 32.500 -0.228 0.000 1.261 102 K HN 0.563 nan 8.250 nan 0.000 0.565 103 P HA -0.044 nan 4.420 nan 0.000 0.270 103 P C -0.302 176.884 177.300 -0.191 0.000 1.227 103 P CA -0.224 62.635 63.100 -0.402 0.000 0.788 103 P CB 0.550 32.017 31.700 -0.389 0.000 0.926 104 A N 2.021 124.778 122.820 -0.105 0.000 2.448 104 A HA 0.378 4.706 4.320 0.014 0.000 0.239 104 A C 0.357 177.934 177.584 -0.012 0.000 1.080 104 A CA 0.417 52.427 52.037 -0.044 0.000 0.779 104 A CB -0.188 18.801 19.000 -0.018 0.000 1.026 104 A HN 0.623 nan 8.150 nan 0.000 0.499 105 R N -0.384 120.123 120.500 0.012 0.000 2.629 105 R HA 0.581 4.930 4.340 0.014 0.000 0.266 105 R C -1.456 174.873 176.300 0.050 0.000 1.051 105 R CA -0.040 56.081 56.100 0.034 0.000 0.895 105 R CB 1.834 32.139 30.300 0.007 0.000 1.246 105 R HN 1.226 nan 8.270 nan 0.000 0.459 106 A N 2.495 125.360 122.820 0.076 0.000 2.414 106 A HA 0.753 5.082 4.320 0.014 0.000 0.306 106 A C -1.277 176.385 177.584 0.130 0.000 1.054 106 A CA -0.587 51.512 52.037 0.104 0.000 0.724 106 A CB 1.338 20.410 19.000 0.120 0.000 1.267 106 A HN 0.735 nan 8.150 nan 0.000 0.418 107 C N 0.989 120.376 119.300 0.146 0.000 2.712 107 C HA 0.962 5.431 4.460 0.014 0.000 0.308 107 C C -0.848 174.243 174.990 0.169 0.000 1.201 107 C CA -0.732 58.343 59.018 0.096 0.000 1.554 107 C CB 0.555 28.399 27.740 0.173 0.000 2.117 107 C HN 1.020 nan 8.230 nan 0.000 0.480 108 F N -0.692 119.218 119.950 -0.066 0.000 2.741 108 F HA 0.780 5.315 4.527 0.013 0.000 0.311 108 F C -0.572 175.179 175.800 -0.082 0.000 1.149 108 F CA -1.073 56.875 58.000 -0.087 0.000 0.930 108 F CB 0.577 39.536 39.000 -0.068 0.000 1.312 108 F HN 0.725 nan 8.300 nan 0.000 0.450 109 A N 1.748 124.613 122.820 0.076 0.000 2.289 109 A HA 0.821 5.149 4.320 0.014 0.000 0.298 109 A C 0.020 177.700 177.584 0.160 0.000 1.208 109 A CA -0.071 51.967 52.037 0.001 0.000 0.845 109 A CB 0.025 19.023 19.000 -0.003 0.000 1.125 109 A HN 1.553 nan 8.150 nan 0.000 0.517 110 A N 1.784 124.640 122.820 0.059 0.000 2.332 110 A HA 0.585 4.914 4.320 0.014 0.000 0.258 110 A C 1.490 179.115 177.584 0.069 0.000 1.087 110 A CA 0.182 52.309 52.037 0.150 0.000 0.802 110 A CB 0.045 19.091 19.000 0.076 0.000 1.042 110 A HN 1.904 nan 8.150 nan 0.000 0.489 111 A N 0.441 123.300 122.820 0.065 0.000 1.933 111 A HA 0.411 4.740 4.320 0.014 0.000 0.218 111 A C 1.132 178.725 177.584 0.015 0.000 1.175 111 A CA 2.062 54.117 52.037 0.030 0.000 0.628 111 A CB -0.476 18.540 19.000 0.025 0.000 0.814 111 A HN 2.431 nan 8.150 nan 0.000 0.444 112 A N -2.253 120.577 122.820 0.017 0.000 2.597 112 A HA 0.626 4.955 4.320 0.014 0.000 0.292 112 A C -1.196 176.391 177.584 0.005 0.000 1.057 112 A CA -0.590 51.449 52.037 0.003 0.000 0.674 112 A CB 0.377 19.381 19.000 0.006 0.000 1.278 112 A HN 0.304 nan 8.150 nan 0.000 0.416 113 L N 0.632 121.852 121.223 -0.005 0.000 2.323 113 L HA 0.578 4.927 4.340 0.014 0.000 0.265 113 L C -2.321 174.564 176.870 0.026 0.000 1.012 113 L CA -2.350 52.491 54.840 0.001 0.000 0.820 113 L CB 2.066 44.113 42.059 -0.019 0.000 1.334 113 L HN 0.461 nan 8.230 nan 0.000 0.427 114 P HA 0.047 nan 4.420 nan 0.000 0.264 114 P C -0.554 176.812 177.300 0.109 0.000 1.183 114 P CA 0.131 63.261 63.100 0.050 0.000 0.763 114 P CB 0.268 31.980 31.700 0.020 0.000 0.807 115 K N 1.768 122.234 120.400 0.111 0.000 3.341 115 K HA -0.208 4.120 4.320 0.014 0.000 0.305 115 K C 0.994 177.729 176.600 0.226 0.000 1.270 115 K CA 0.682 57.080 56.287 0.185 0.000 0.897 115 K CB -2.342 30.283 32.500 0.207 0.000 1.264 115 K HN 0.937 nan 8.250 nan 0.000 0.468 116 G N -0.356 108.505 108.800 0.101 0.000 2.153 116 G HA2 -0.271 3.698 3.960 0.014 0.000 0.252 116 G HA3 -0.271 3.698 3.960 0.014 0.000 0.252 116 G C 0.301 175.129 174.900 -0.121 0.000 0.994 116 G CA 0.517 45.619 45.100 0.003 0.000 0.698 116 G HN 0.942 nan 8.290 nan 0.000 0.521 117 A N -0.721 122.084 122.820 -0.025 0.000 2.507 117 A HA 0.616 4.945 4.320 0.014 0.000 0.235 117 A C 1.515 178.995 177.584 -0.173 0.000 1.070 117 A CA 0.681 52.622 52.037 -0.161 0.000 0.768 117 A CB 0.258 19.358 19.000 0.167 0.000 1.011 117 A HN 0.808 nan 8.150 nan 0.000 0.502 118 L N 1.211 122.305 121.223 -0.215 0.000 2.446 118 L HA 0.199 4.548 4.340 0.014 0.000 0.219 118 L C 0.318 177.116 176.870 -0.120 0.000 1.116 118 L CA 0.476 55.227 54.840 -0.148 0.000 0.844 118 L CB 0.118 42.092 42.059 -0.141 0.000 0.970 118 L HN 0.517 nan 8.230 nan 0.000 0.457 119 V N -0.401 119.455 119.914 -0.097 0.000 3.000 119 V HA 0.416 4.545 4.120 0.014 0.000 0.300 119 V C -1.863 174.186 176.094 -0.075 0.000 1.251 119 V CA -0.474 61.742 62.300 -0.140 0.000 0.972 119 V CB 2.567 34.318 31.823 -0.119 0.000 1.065 119 V HN 0.180 nan 8.190 nan 0.000 0.431 120 E N 4.035 124.156 120.200 -0.132 0.000 2.290 120 E HA 0.744 5.103 4.350 0.014 0.000 0.274 120 E C -2.206 174.349 176.600 -0.074 0.000 0.889 120 E CA -0.575 55.787 56.400 -0.065 0.000 0.760 120 E CB 2.489 32.149 29.700 -0.067 0.000 1.206 120 E HN 0.590 nan 8.360 nan 0.000 0.419 121 V N 4.363 124.291 119.914 0.023 0.000 2.525 121 V HA 0.282 4.411 4.120 0.014 0.000 0.299 121 V C -0.433 175.724 176.094 0.104 0.000 1.034 121 V CA -0.753 61.600 62.300 0.089 0.000 0.863 121 V CB 1.542 33.503 31.823 0.231 0.000 0.999 121 V HN 0.753 nan 8.190 nan 0.000 0.423 122 E N 3.902 124.164 120.200 0.103 0.000 2.243 122 E HA 0.870 5.229 4.350 0.014 0.000 0.260 122 E C -0.552 176.135 176.600 0.144 0.000 0.985 122 E CA -0.714 55.753 56.400 0.113 0.000 0.858 122 E CB 2.356 32.114 29.700 0.097 0.000 1.210 122 E HN 0.798 nan 8.360 nan 0.000 0.411 123 C N -0.369 119.010 119.300 0.132 0.000 3.321 123 C HA 0.744 5.213 4.460 0.014 0.000 0.329 123 C C -1.165 173.865 174.990 0.066 0.000 1.394 123 C CA -0.901 58.191 59.018 0.124 0.000 1.291 123 C CB -0.051 27.792 27.740 0.171 0.000 1.606 123 C HN 0.841 nan 8.230 nan 0.000 0.463 124 I N 1.894 122.473 120.570 0.015 0.000 2.509 124 I HA 0.736 4.915 4.170 0.014 0.000 0.293 124 I C 0.389 176.456 176.117 -0.083 0.000 1.020 124 I CA -0.272 60.958 61.300 -0.118 0.000 1.088 124 I CB 1.825 39.739 38.000 -0.144 0.000 1.267 124 I HN 1.151 nan 8.210 nan 0.000 0.430 125 A N 3.518 126.262 122.820 -0.128 0.000 2.532 125 A HA 0.802 5.131 4.320 0.014 0.000 0.290 125 A C -0.651 176.879 177.584 -0.090 0.000 1.143 125 A CA -0.582 51.420 52.037 -0.059 0.000 0.728 125 A CB 2.053 21.048 19.000 -0.009 0.000 1.317 125 A HN 0.552 nan 8.150 nan 0.000 0.414 126 T N 0.483 115.010 114.554 -0.045 0.000 2.929 126 T HA 0.589 4.947 4.350 0.014 0.000 0.284 126 T C 0.270 174.957 174.700 -0.023 0.000 1.014 126 T CA -0.445 61.633 62.100 -0.036 0.000 1.051 126 T CB 0.004 68.860 68.868 -0.020 0.000 1.028 126 T HN 0.472 nan 8.240 nan 0.000 0.485 127 L N 0.000 121.215 121.223 -0.013 0.000 2.949 127 L HA 0.000 4.349 4.340 0.014 0.000 0.249 127 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 127 L CB 0.000 42.062 42.059 0.006 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502