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 2f2t_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHHHHHXRKI YIAGPAVFNP DXGASYYNKV RELLKKENVX PLIPTDNEAT DATA SEQUENCE EALDIRQKNI QXIKDCDAVI ADLSPFRGHE PDCGTAFEVG CAAALNKXVL DATA SEQUENCE TFTSDRRNXR EKYGSGVDKD NLRVEGFGLP FNLXLYDGVE VFDSFESAFK DATA SEQUENCE YFLANFPS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.132 175.328 -0.327 0.000 0.993 3 H CA 0.000 55.988 56.048 -0.100 0.000 1.023 3 H CB 0.000 29.704 29.762 -0.096 0.000 1.292 4 H N 0.738 119.858 119.070 0.084 0.000 2.535 4 H HA 0.232 4.869 4.556 0.134 0.000 0.232 4 H C -0.508 174.759 175.328 -0.102 0.000 1.405 4 H CA -0.335 55.753 56.048 0.067 0.000 1.224 4 H CB 0.130 29.939 29.762 0.078 0.000 1.763 4 H HN 0.457 nan 8.280 nan 0.000 0.529 5 H N -0.025 119.033 119.070 -0.021 0.000 2.690 5 H HA 0.010 4.647 4.556 0.134 0.000 0.365 5 H C 0.608 175.696 175.328 -0.400 0.000 1.142 5 H CA -0.074 55.898 56.048 -0.126 0.000 1.417 5 H CB 0.567 30.275 29.762 -0.090 0.000 1.446 5 H HN 0.513 nan 8.280 nan 0.000 0.599 6 H N 3.151 122.139 119.070 -0.137 0.000 3.001 6 H HA -0.037 4.599 4.556 0.134 0.000 0.334 6 H C -0.613 174.563 175.328 -0.253 0.000 1.034 6 H CA 0.133 56.084 56.048 -0.161 0.000 1.420 6 H CB 0.288 30.045 29.762 -0.008 0.000 1.405 6 H HN 0.637 nan 8.280 nan 0.000 0.593 7 H N 4.586 123.371 119.070 -0.474 0.000 2.511 7 H HA 0.075 4.711 4.556 0.134 0.000 0.328 7 H C 0.121 175.202 175.328 -0.411 0.000 1.044 7 H CA -0.613 55.265 56.048 -0.283 0.000 1.212 7 H CB 0.868 30.558 29.762 -0.120 0.000 1.428 7 H HN 0.719 nan 8.280 nan 0.000 0.483 11 K N 2.653 123.034 120.400 -0.033 0.000 2.443 11 K HA 0.577 4.978 4.320 0.134 0.000 0.252 11 K C -0.887 175.651 176.600 -0.104 0.000 0.933 11 K CA -0.611 55.644 56.287 -0.053 0.000 0.792 11 K CB 2.339 34.843 32.500 0.006 0.000 1.185 11 K HN 0.349 nan 8.250 nan 0.000 0.425 12 I N 2.745 123.230 120.570 -0.142 0.000 2.418 12 I HA 0.202 4.452 4.170 0.134 0.000 0.287 12 I C -0.876 175.244 176.117 0.005 0.000 1.008 12 I CA -1.119 60.094 61.300 -0.146 0.000 1.104 12 I CB 1.087 38.893 38.000 -0.325 0.000 1.264 12 I HN 0.569 nan 8.210 nan 0.000 0.438 13 Y N 7.505 127.782 120.300 -0.038 0.000 2.402 13 Y HA 0.268 4.899 4.550 0.136 0.000 0.333 13 Y C 0.012 175.949 175.900 0.061 0.000 1.076 13 Y CA -0.399 57.703 58.100 0.003 0.000 1.299 13 Y CB 0.544 39.014 38.460 0.017 0.000 1.197 13 Y HN 0.302 nan 8.280 nan 0.000 0.517 14 I N 7.548 127.825 120.570 -0.488 0.000 2.268 14 I HA 0.277 4.527 4.170 0.134 0.000 0.290 14 I C 0.342 176.236 176.117 -0.370 0.000 1.125 14 I CA -0.483 60.694 61.300 -0.205 0.000 1.236 14 I CB -0.827 37.148 38.000 -0.043 0.000 1.469 14 I HN 0.697 nan 8.210 nan 0.000 0.512 15 A N 4.241 126.917 122.820 -0.240 0.000 2.331 15 A HA 0.876 5.276 4.320 0.134 0.000 0.283 15 A C 0.565 178.131 177.584 -0.030 0.000 1.142 15 A CA 0.056 52.014 52.037 -0.132 0.000 0.812 15 A CB 0.856 19.925 19.000 0.114 0.000 1.074 15 A HN 0.895 nan 8.150 nan 0.000 0.497 16 G N 1.560 110.301 108.800 -0.099 0.000 2.358 16 G HA2 0.398 4.439 3.960 0.134 0.000 0.303 16 G HA3 0.398 4.439 3.960 0.134 0.000 0.303 16 G C -2.833 171.881 174.900 -0.310 0.000 1.537 16 G CA -0.086 44.893 45.100 -0.202 0.000 0.928 16 G HN 0.408 nan 8.290 nan 0.000 0.656 17 P HA 0.164 nan 4.420 nan 0.000 0.249 17 P C 1.588 178.648 177.300 -0.400 0.000 1.241 17 P CA 0.852 63.694 63.100 -0.431 0.000 0.781 17 P CB 0.409 31.704 31.700 -0.675 0.000 1.088 18 A N 0.568 123.078 122.820 -0.517 0.000 1.986 18 A HA -0.166 4.234 4.320 0.134 0.000 0.220 18 A C 2.257 179.563 177.584 -0.463 0.000 1.171 18 A CA 1.607 53.297 52.037 -0.578 0.000 0.640 18 A CB -1.670 16.717 19.000 -1.022 0.000 0.811 18 A HN 0.190 nan 8.150 nan 0.000 0.451 19 V N -1.157 118.460 119.914 -0.495 0.000 2.660 19 V HA -0.217 3.983 4.120 0.134 0.000 0.257 19 V C 1.773 177.608 176.094 -0.432 0.000 1.088 19 V CA 2.105 64.139 62.300 -0.443 0.000 1.106 19 V CB -0.768 30.718 31.823 -0.562 0.000 0.686 19 V HN 0.552 nan 8.190 nan 0.000 0.481 20 F N -0.060 119.844 119.950 -0.077 0.000 2.765 20 F HA 0.320 4.927 4.527 0.132 0.000 0.302 20 F C 1.121 176.931 175.800 0.017 0.000 1.111 20 F CA -0.826 57.176 58.000 0.003 0.000 1.359 20 F CB -0.898 38.151 39.000 0.081 0.000 1.097 20 F HN 0.171 nan 8.300 nan 0.000 0.577 21 N N 2.062 120.805 118.700 0.072 0.000 2.374 21 N HA -0.007 4.814 4.740 0.134 0.000 0.241 21 N C -1.352 174.183 175.510 0.042 0.000 1.262 21 N CA -0.932 52.141 53.050 0.037 0.000 0.880 21 N CB 0.130 38.590 38.487 -0.045 0.000 1.105 21 N HN -0.080 nan 8.380 nan 0.000 0.438 22 P HA -0.134 nan 4.420 nan 0.000 0.217 22 P C -0.038 177.274 177.300 0.021 0.000 1.148 22 P CA 1.351 64.470 63.100 0.032 0.000 0.828 22 P CB 0.099 31.812 31.700 0.022 0.000 0.783 26 A N 1.718 124.522 122.820 -0.026 0.000 1.884 26 A HA -0.092 4.308 4.320 0.134 0.000 0.219 26 A C 2.793 180.370 177.584 -0.012 0.000 1.197 26 A CA 3.370 55.428 52.037 0.035 0.000 0.637 26 A CB -0.941 18.073 19.000 0.023 0.000 0.827 26 A HN 1.333 nan 8.150 nan 0.000 0.450 27 S N -1.813 113.863 115.700 -0.040 0.000 2.368 27 S HA -0.244 4.306 4.470 0.134 0.000 0.225 27 S C 1.972 176.532 174.600 -0.067 0.000 1.030 27 S CA 1.596 59.770 58.200 -0.043 0.000 0.999 27 S CB -0.858 62.326 63.200 -0.027 0.000 0.844 27 S HN 0.656 nan 8.310 nan 0.000 0.459 28 Y N 1.515 121.664 120.300 -0.252 0.000 2.133 28 Y HA -0.098 4.525 4.550 0.122 0.000 0.287 28 Y C 2.173 177.888 175.900 -0.307 0.000 1.134 28 Y CA 1.525 59.429 58.100 -0.326 0.000 1.133 28 Y CB -0.688 37.498 38.460 -0.456 0.000 0.987 28 Y HN 0.197 nan 8.280 nan 0.000 0.502 29 Y N 0.490 120.717 120.300 -0.122 0.000 2.224 29 Y HA -0.217 4.413 4.550 0.134 0.000 0.289 29 Y C 2.342 178.079 175.900 -0.272 0.000 1.146 29 Y CA 1.267 59.224 58.100 -0.238 0.000 1.182 29 Y CB -1.117 37.274 38.460 -0.115 0.000 0.983 29 Y HN 0.226 nan 8.280 nan 0.000 0.524 30 N N 0.390 119.061 118.700 -0.050 0.000 2.120 30 N HA -0.144 4.677 4.740 0.134 0.000 0.188 30 N C 1.688 177.098 175.510 -0.166 0.000 1.024 30 N CA 1.299 54.294 53.050 -0.091 0.000 0.852 30 N CB -0.302 38.150 38.487 -0.060 0.000 1.003 30 N HN 0.366 nan 8.380 nan 0.000 0.424 31 K N 0.325 120.585 120.400 -0.233 0.000 2.057 31 K HA -0.021 4.379 4.320 0.134 0.000 0.207 31 K C 1.999 178.360 176.600 -0.398 0.000 1.049 31 K CA 0.727 56.844 56.287 -0.283 0.000 0.931 31 K CB -0.142 32.175 32.500 -0.304 0.000 0.714 31 K HN -0.056 nan 8.250 nan 0.000 0.440 32 V N 1.452 121.005 119.914 -0.602 0.000 2.261 32 V HA -0.277 3.923 4.120 0.134 0.000 0.246 32 V C 2.242 178.093 176.094 -0.406 0.000 1.047 32 V CA 1.736 63.598 62.300 -0.730 0.000 1.015 32 V CB -0.473 30.802 31.823 -0.914 0.000 0.642 32 V HN 0.291 nan 8.190 nan 0.000 0.446 33 R N -0.312 120.019 120.500 -0.282 0.000 2.096 33 R HA -0.244 4.177 4.340 0.134 0.000 0.240 33 R C 2.410 178.616 176.300 -0.158 0.000 1.139 33 R CA 2.045 58.032 56.100 -0.189 0.000 0.952 33 R CB -0.379 29.841 30.300 -0.134 0.000 0.854 33 R HN 0.639 nan 8.270 nan 0.000 0.436 34 E N 0.608 120.718 120.200 -0.150 0.000 2.077 34 E HA -0.207 4.224 4.350 0.134 0.000 0.193 34 E C 1.961 178.505 176.600 -0.093 0.000 0.989 34 E CA 0.917 57.254 56.400 -0.105 0.000 0.800 34 E CB 0.021 29.665 29.700 -0.093 0.000 0.746 34 E HN 0.113 nan 8.360 nan 0.000 0.452 35 L N 0.417 121.557 121.223 -0.138 0.000 2.017 35 L HA -0.155 4.266 4.340 0.134 0.000 0.208 35 L C 2.115 178.925 176.870 -0.100 0.000 1.073 35 L CA 1.336 56.118 54.840 -0.096 0.000 0.745 35 L CB -0.298 41.681 42.059 -0.134 0.000 0.894 35 L HN 0.184 nan 8.230 nan 0.000 0.432 36 L N -0.551 120.520 121.223 -0.253 0.000 2.156 36 L HA -0.125 4.295 4.340 0.134 0.000 0.208 36 L C 2.456 179.314 176.870 -0.020 0.000 1.095 36 L CA 1.427 56.136 54.840 -0.218 0.000 0.770 36 L CB -0.906 40.964 42.059 -0.315 0.000 0.914 36 L HN 0.245 nan 8.230 nan 0.000 0.439 37 K N 0.416 120.789 120.400 -0.045 0.000 2.074 37 K HA -0.210 4.190 4.320 0.134 0.000 0.209 37 K C 1.967 178.580 176.600 0.022 0.000 1.048 37 K CA 1.604 57.881 56.287 -0.017 0.000 0.926 37 K CB -0.077 32.402 32.500 -0.034 0.000 0.713 37 K HN 0.170 nan 8.250 nan 0.000 0.444 38 K N 0.052 120.478 120.400 0.043 0.000 2.209 38 K HA -0.094 4.306 4.320 0.134 0.000 0.204 38 K C 0.923 177.574 176.600 0.086 0.000 1.048 38 K CA 1.245 57.568 56.287 0.060 0.000 0.940 38 K CB 0.102 32.645 32.500 0.072 0.000 0.729 38 K HN 0.192 nan 8.250 nan 0.000 0.451 39 E N 0.319 120.605 120.200 0.143 0.000 2.501 39 E HA 0.000 4.431 4.350 0.134 0.000 0.200 39 E C -0.414 176.264 176.600 0.130 0.000 1.016 39 E CA -0.126 56.369 56.400 0.159 0.000 0.921 39 E CB 0.216 30.083 29.700 0.278 0.000 1.034 39 E HN 0.177 nan 8.360 nan 0.000 0.468 40 N N 0.492 119.242 118.700 0.083 0.000 2.721 40 N HA -0.172 4.649 4.740 0.134 0.000 0.249 40 N C -0.818 174.728 175.510 0.060 0.000 1.072 40 N CA 0.457 53.535 53.050 0.047 0.000 0.710 40 N CB -1.221 37.280 38.487 0.024 0.000 0.993 40 N HN -0.037 nan 8.380 nan 0.000 0.547 44 L N 3.072 124.252 121.223 -0.072 0.000 2.264 44 L HA 0.529 4.949 4.340 0.134 0.000 0.287 44 L C 0.135 176.929 176.870 -0.127 0.000 1.039 44 L CA -0.531 54.294 54.840 -0.024 0.000 0.829 44 L CB 0.761 42.894 42.059 0.124 0.000 1.211 44 L HN 0.328 nan 8.230 nan 0.000 0.427 45 I N 4.978 125.417 120.570 -0.219 0.000 2.354 45 I HA 0.266 4.516 4.170 0.134 0.000 0.292 45 I C -1.365 174.552 176.117 -0.333 0.000 0.989 45 I CA -1.786 59.249 61.300 -0.441 0.000 1.188 45 I CB 2.133 39.727 38.000 -0.677 0.000 1.342 45 I HN 0.332 nan 8.210 nan 0.000 0.457 46 P HA -0.184 nan 4.420 nan 0.000 0.217 46 P C 1.174 178.401 177.300 -0.122 0.000 1.148 46 P CA 1.401 64.430 63.100 -0.119 0.000 0.834 46 P CB 0.008 31.643 31.700 -0.109 0.000 0.783 47 T N -6.065 108.358 114.554 -0.218 0.000 3.107 47 T HA 0.100 4.530 4.350 0.134 0.000 0.249 47 T C 0.371 174.997 174.700 -0.123 0.000 1.096 47 T CA -0.262 61.756 62.100 -0.137 0.000 1.012 47 T CB -0.672 68.138 68.868 -0.098 0.000 0.977 47 T HN -0.073 nan 8.240 nan 0.000 0.527 48 D N 2.808 123.118 120.400 -0.151 0.000 2.425 48 D HA 0.233 4.954 4.640 0.134 0.000 0.247 48 D C 0.251 176.514 176.300 -0.061 0.000 1.147 48 D CA 0.405 54.339 54.000 -0.109 0.000 0.879 48 D CB -0.018 40.712 40.800 -0.117 0.000 1.179 48 D HN 0.312 nan 8.370 nan 0.000 0.456 49 N N 1.053 119.725 118.700 -0.047 0.000 2.714 49 N HA -0.263 4.557 4.740 0.134 0.000 0.252 49 N C -0.578 174.918 175.510 -0.023 0.000 1.014 49 N CA 0.403 53.436 53.050 -0.029 0.000 0.735 49 N CB -0.717 37.757 38.487 -0.022 0.000 0.924 49 N HN 0.547 nan 8.380 nan 0.000 0.540 50 E N 0.376 120.560 120.200 -0.026 0.000 2.417 50 E HA 0.314 4.744 4.350 0.134 0.000 0.261 50 E C 0.613 177.206 176.600 -0.011 0.000 1.000 50 E CA 0.051 56.439 56.400 -0.020 0.000 0.919 50 E CB 0.501 30.188 29.700 -0.022 0.000 0.955 50 E HN 0.419 nan 8.360 nan 0.000 0.455 51 A N 3.076 125.892 122.820 -0.007 0.000 2.267 51 A HA 0.156 4.556 4.320 0.134 0.000 0.271 51 A C 1.146 178.729 177.584 -0.001 0.000 1.131 51 A CA 0.285 52.320 52.037 -0.004 0.000 0.818 51 A CB 0.437 19.435 19.000 -0.002 0.000 1.118 51 A HN 0.847 nan 8.150 nan 0.000 0.501 52 T N -2.325 112.229 114.554 0.000 0.000 3.040 52 T HA 0.175 4.605 4.350 0.134 0.000 0.252 52 T C 0.397 175.098 174.700 0.003 0.000 1.064 52 T CA 0.587 62.689 62.100 0.002 0.000 1.110 52 T CB -0.204 68.665 68.868 0.003 0.000 0.921 52 T HN 0.626 nan 8.240 nan 0.000 0.480 53 E N 0.880 121.081 120.200 0.001 0.000 2.259 53 E HA 0.586 5.017 4.350 0.134 0.000 0.281 53 E C 1.079 177.678 176.600 -0.002 0.000 1.027 53 E CA -0.205 56.195 56.400 0.000 0.000 0.838 53 E CB 1.548 31.248 29.700 -0.000 0.000 1.066 53 E HN 0.315 nan 8.360 nan 0.000 0.401 54 A N 4.243 127.061 122.820 -0.003 0.000 1.892 54 A HA -0.225 4.176 4.320 0.134 0.000 0.218 54 A C 1.933 179.508 177.584 -0.016 0.000 1.188 54 A CA 1.489 53.521 52.037 -0.009 0.000 0.631 54 A CB -0.526 18.467 19.000 -0.011 0.000 0.822 54 A HN 0.685 nan 8.150 nan 0.000 0.447 55 L N -0.733 120.482 121.223 -0.013 0.000 2.131 55 L HA -0.179 4.242 4.340 0.134 0.000 0.210 55 L C 2.027 178.893 176.870 -0.008 0.000 1.092 55 L CA 1.313 56.145 54.840 -0.013 0.000 0.759 55 L CB -0.587 41.468 42.059 -0.007 0.000 0.903 55 L HN 0.337 nan 8.230 nan 0.000 0.435 56 D N 0.201 120.598 120.400 -0.004 0.000 2.123 56 D HA -0.110 4.610 4.640 0.134 0.000 0.200 56 D C 2.310 178.609 176.300 -0.001 0.000 0.976 56 D CA 1.156 55.156 54.000 -0.001 0.000 0.831 56 D CB 0.007 40.807 40.800 -0.001 0.000 0.974 56 D HN 0.294 nan 8.370 nan 0.000 0.469 57 I N 0.761 121.328 120.570 -0.003 0.000 2.179 57 I HA -0.254 3.996 4.170 0.134 0.000 0.242 57 I C 2.663 178.779 176.117 -0.001 0.000 1.088 57 I CA 0.936 62.235 61.300 -0.002 0.000 1.357 57 I CB -0.203 37.794 38.000 -0.004 0.000 1.051 57 I HN -0.070 nan 8.210 nan 0.000 0.409 58 R N 0.722 121.212 120.500 -0.015 0.000 2.083 58 R HA -0.268 4.152 4.340 0.134 0.000 0.237 58 R C 2.407 178.711 176.300 0.006 0.000 1.137 58 R CA 1.896 57.980 56.100 -0.026 0.000 0.951 58 R CB -0.221 30.039 30.300 -0.067 0.000 0.851 58 R HN 0.205 nan 8.270 nan 0.000 0.434 59 Q N 0.727 120.532 119.800 0.007 0.000 2.084 59 Q HA -0.141 4.280 4.340 0.134 0.000 0.202 59 Q C 1.768 177.775 176.000 0.011 0.000 0.978 59 Q CA 1.771 57.583 55.803 0.014 0.000 0.844 59 Q CB 0.032 28.776 28.738 0.010 0.000 0.898 59 Q HN 0.145 nan 8.270 nan 0.000 0.426 60 K N 0.232 120.638 120.400 0.010 0.000 2.057 60 K HA -0.071 4.330 4.320 0.134 0.000 0.207 60 K C 1.783 178.393 176.600 0.016 0.000 1.049 60 K CA 1.189 57.483 56.287 0.012 0.000 0.931 60 K CB -0.376 32.131 32.500 0.012 0.000 0.714 60 K HN 0.389 nan 8.250 nan 0.000 0.440 61 N N 0.814 119.531 118.700 0.028 0.000 2.171 61 N HA -0.056 4.765 4.740 0.134 0.000 0.184 61 N C 2.045 177.489 175.510 -0.108 0.000 1.021 61 N CA 0.821 53.891 53.050 0.033 0.000 0.854 61 N CB -0.047 38.509 38.487 0.114 0.000 0.994 61 N HN 0.153 nan 8.380 nan 0.000 0.426 62 I N 1.042 121.592 120.570 -0.033 0.000 2.226 62 I HA -0.227 4.024 4.170 0.134 0.000 0.245 62 I C 1.568 177.636 176.117 -0.082 0.000 1.100 62 I CA 0.710 61.983 61.300 -0.044 0.000 1.374 62 I CB -0.187 37.840 38.000 0.046 0.000 1.057 62 I HN 0.160 nan 8.210 nan 0.000 0.413 66 K N 1.467 121.817 120.400 -0.084 0.000 2.103 66 K HA -0.148 4.253 4.320 0.134 0.000 0.207 66 K C 0.804 177.406 176.600 0.004 0.000 1.048 66 K CA 1.821 58.090 56.287 -0.030 0.000 0.930 66 K CB -0.034 32.452 32.500 -0.023 0.000 0.716 66 K HN 0.320 nan 8.250 nan 0.000 0.444 67 D N 0.226 120.632 120.400 0.010 0.000 2.333 67 D HA -0.035 4.686 4.640 0.134 0.000 0.208 67 D C 0.974 177.321 176.300 0.078 0.000 0.984 67 D CA 0.279 54.308 54.000 0.049 0.000 0.873 67 D CB -0.314 40.515 40.800 0.049 0.000 0.935 67 D HN 0.292 nan 8.370 nan 0.000 0.521 68 C N 0.175 119.510 119.300 0.059 0.000 2.580 68 C HA 0.305 4.845 4.460 0.134 0.000 0.371 68 C C 1.504 176.540 174.990 0.078 0.000 1.308 68 C CA -0.665 58.396 59.018 0.072 0.000 2.428 68 C CB 1.623 29.412 27.740 0.082 0.000 2.529 68 C HN 0.121 nan 8.230 nan 0.000 0.657 69 D N 0.899 121.319 120.400 0.034 0.000 2.277 69 D HA 0.269 4.989 4.640 0.134 0.000 0.209 69 D C 0.748 177.052 176.300 0.006 0.000 0.970 69 D CA 1.482 55.437 54.000 -0.075 0.000 0.874 69 D CB 0.546 41.043 40.800 -0.504 0.000 0.982 69 D HN 0.920 nan 8.370 nan 0.000 0.504 70 A N 0.142 122.996 122.820 0.058 0.000 2.606 70 A HA 0.541 4.941 4.320 0.134 0.000 0.293 70 A C -1.250 176.397 177.584 0.104 0.000 1.082 70 A CA -0.555 51.569 52.037 0.146 0.000 0.685 70 A CB 1.706 20.896 19.000 0.317 0.000 1.284 70 A HN -0.113 nan 8.150 nan 0.000 0.408 71 V N 1.654 121.657 119.914 0.148 0.000 2.435 71 V HA 0.439 4.640 4.120 0.134 0.000 0.290 71 V C -0.414 175.769 176.094 0.148 0.000 1.030 71 V CA -0.176 62.235 62.300 0.184 0.000 0.881 71 V CB 1.315 33.273 31.823 0.226 0.000 0.983 71 V HN 0.647 nan 8.190 nan 0.000 0.445 72 I N 4.366 125.013 120.570 0.128 0.000 2.328 72 I HA 0.633 4.884 4.170 0.134 0.000 0.287 72 I C 0.356 176.627 176.117 0.257 0.000 1.012 72 I CA -0.258 61.133 61.300 0.151 0.000 1.195 72 I CB 1.456 39.427 38.000 -0.048 0.000 1.350 72 I HN 0.686 nan 8.210 nan 0.000 0.464 73 A N 4.706 127.657 122.820 0.218 0.000 2.303 73 A HA 0.388 4.788 4.320 0.134 0.000 0.320 73 A C -0.617 176.893 177.584 -0.123 0.000 1.192 73 A CA -0.563 51.529 52.037 0.091 0.000 0.821 73 A CB 0.825 19.850 19.000 0.041 0.000 1.188 73 A HN 0.643 nan 8.150 nan 0.000 0.492 74 D N 2.982 123.211 120.400 -0.284 0.000 2.374 74 D HA 0.241 4.962 4.640 0.134 0.000 0.240 74 D C 0.055 176.067 176.300 -0.481 0.000 1.229 74 D CA 0.088 53.601 54.000 -0.811 0.000 0.895 74 D CB 0.245 40.720 40.800 -0.541 0.000 1.046 74 D HN 0.431 nan 8.370 nan 0.000 0.498 75 L N 2.565 123.518 121.223 -0.450 0.000 2.912 75 L HA 0.175 4.596 4.340 0.134 0.000 0.240 75 L C 0.725 177.540 176.870 -0.092 0.000 1.262 75 L CA -0.343 54.328 54.840 -0.282 0.000 1.058 75 L CB -0.076 41.683 42.059 -0.500 0.000 1.383 75 L HN 0.151 nan 8.230 nan 0.000 0.512 76 S N 1.461 117.090 115.700 -0.118 0.000 2.576 76 S HA 0.134 4.685 4.470 0.134 0.000 0.272 76 S C -2.092 172.567 174.600 0.099 0.000 1.352 76 S CA -0.859 57.358 58.200 0.029 0.000 1.021 76 S CB 0.173 63.385 63.200 0.020 0.000 0.887 76 S HN 0.129 nan 8.310 nan 0.000 0.542 77 P HA 0.032 nan 4.420 nan 0.000 0.261 77 P C -0.915 176.494 177.300 0.181 0.000 1.173 77 P CA 0.342 63.527 63.100 0.141 0.000 0.760 77 P CB -0.038 31.720 31.700 0.097 0.000 0.783 78 F N 4.779 124.727 119.950 -0.003 0.000 2.539 78 F HA 0.351 4.957 4.527 0.132 0.000 0.328 78 F C 0.694 176.470 175.800 -0.039 0.000 1.148 78 F CA -0.814 57.174 58.000 -0.020 0.000 0.940 78 F CB 1.161 40.158 39.000 -0.006 0.000 1.194 78 F HN 0.347 nan 8.300 nan 0.000 0.438 79 R N 3.395 123.540 120.500 -0.591 0.000 3.525 79 R HA -0.132 4.288 4.340 0.134 0.000 0.276 79 R C 0.290 176.429 176.300 -0.270 0.000 1.116 79 R CA 0.815 56.607 56.100 -0.514 0.000 0.745 79 R CB -1.816 28.059 30.300 -0.708 0.000 1.185 79 R HN 1.433 nan 8.270 nan 0.000 0.454 80 G N -1.806 106.858 108.800 -0.226 0.000 2.293 80 G HA2 -0.123 3.917 3.960 0.134 0.000 0.282 80 G HA3 -0.123 3.917 3.960 0.134 0.000 0.282 80 G C -0.102 174.667 174.900 -0.219 0.000 1.299 80 G CA -0.349 44.594 45.100 -0.261 0.000 1.018 80 G HN 0.176 nan 8.290 nan 0.000 0.478 81 H N 1.059 120.085 119.070 -0.073 0.000 2.547 81 H HA 0.119 4.754 4.556 0.132 0.000 0.272 81 H C 0.699 176.085 175.328 0.097 0.000 0.989 81 H CA 1.264 57.270 56.048 -0.071 0.000 1.214 81 H CB 0.296 29.833 29.762 -0.375 0.000 1.389 81 H HN 0.378 nan 8.280 nan 0.000 0.577 82 E N 1.827 122.165 120.200 0.230 0.000 2.301 82 E HA 0.208 4.638 4.350 0.134 0.000 0.275 82 E C -2.222 174.494 176.600 0.194 0.000 1.030 82 E CA -2.143 54.396 56.400 0.231 0.000 0.852 82 E CB 0.910 30.731 29.700 0.202 0.000 1.060 82 E HN 0.141 nan 8.360 nan 0.000 0.401 83 P HA -0.051 nan 4.420 nan 0.000 0.271 83 P C -0.342 177.041 177.300 0.138 0.000 1.244 83 P CA -0.199 62.961 63.100 0.099 0.000 0.793 83 P CB 0.418 32.084 31.700 -0.058 0.000 0.984 84 D N -0.158 120.292 120.400 0.084 0.000 2.425 84 D HA -0.018 4.702 4.640 0.134 0.000 0.247 84 D C 0.601 176.933 176.300 0.053 0.000 1.147 84 D CA 0.060 54.090 54.000 0.050 0.000 0.879 84 D CB 0.146 40.780 40.800 -0.276 0.000 1.179 84 D HN 0.193 nan 8.370 nan 0.000 0.456 85 C N 3.172 122.533 119.300 0.101 0.000 2.425 85 C HA 0.018 4.558 4.460 0.134 0.000 0.277 85 C C 2.515 177.574 174.990 0.115 0.000 1.280 85 C CA 1.036 60.113 59.018 0.099 0.000 1.744 85 C CB -1.193 26.605 27.740 0.097 0.000 1.989 85 C HN 0.875 nan 8.230 nan 0.000 0.491 86 G N 0.070 108.929 108.800 0.099 0.000 2.418 86 G HA2 -0.192 3.848 3.960 0.134 0.000 0.217 86 G HA3 -0.192 3.848 3.960 0.134 0.000 0.217 86 G C 1.681 176.674 174.900 0.155 0.000 1.158 86 G CA 1.625 46.793 45.100 0.114 0.000 0.771 86 G HN 0.503 nan 8.290 nan 0.000 0.545 87 T N 1.758 116.360 114.554 0.080 0.000 2.746 87 T HA 0.008 4.439 4.350 0.134 0.000 0.267 87 T C 2.806 177.550 174.700 0.074 0.000 1.039 87 T CA 1.487 63.624 62.100 0.061 0.000 1.142 87 T CB -0.370 68.471 68.868 -0.044 0.000 0.866 87 T HN 0.370 nan 8.240 nan 0.000 0.444 88 A N 1.140 123.994 122.820 0.056 0.000 1.902 88 A HA -0.050 4.351 4.320 0.134 0.000 0.217 88 A C 2.021 179.657 177.584 0.087 0.000 1.181 88 A CA 1.445 53.504 52.037 0.037 0.000 0.623 88 A CB -1.049 17.971 19.000 0.033 0.000 0.818 88 A HN 0.514 nan 8.150 nan 0.000 0.443 89 F N 0.922 120.877 119.950 0.009 0.000 2.126 89 F HA -0.210 4.396 4.527 0.132 0.000 0.299 89 F C 2.141 177.947 175.800 0.011 0.000 1.096 89 F CA 2.363 60.370 58.000 0.012 0.000 1.255 89 F CB -0.202 38.811 39.000 0.022 0.000 0.997 89 F HN 0.348 nan 8.300 nan 0.000 0.479 90 E N -0.265 120.082 120.200 0.246 0.000 2.106 90 E HA -0.160 4.271 4.350 0.134 0.000 0.192 90 E C 2.258 178.868 176.600 0.015 0.000 0.984 90 E CA 1.393 57.880 56.400 0.146 0.000 0.806 90 E CB -0.264 29.630 29.700 0.323 0.000 0.750 90 E HN 0.302 nan 8.360 nan 0.000 0.458 91 V N 0.658 120.587 119.914 0.024 0.000 2.343 91 V HA -0.206 3.994 4.120 0.134 0.000 0.247 91 V C 2.278 178.333 176.094 -0.066 0.000 1.051 91 V CA 1.976 64.271 62.300 -0.008 0.000 1.036 91 V CB -0.960 30.851 31.823 -0.020 0.000 0.654 91 V HN 0.435 nan 8.190 nan 0.000 0.451 92 G N -1.163 107.563 108.800 -0.122 0.000 2.421 92 G HA2 -0.266 3.774 3.960 0.134 0.000 0.216 92 G HA3 -0.266 3.774 3.960 0.134 0.000 0.216 92 G C 1.769 176.538 174.900 -0.219 0.000 1.171 92 G CA 1.294 46.291 45.100 -0.172 0.000 0.775 92 G HN 0.517 nan 8.290 nan 0.000 0.543 93 C N 0.944 120.048 119.300 -0.327 0.000 2.393 93 C HA 0.046 4.587 4.460 0.134 0.000 0.276 93 C C 3.572 178.471 174.990 -0.152 0.000 1.215 93 C CA 1.164 60.010 59.018 -0.287 0.000 1.743 93 C CB -1.048 26.502 27.740 -0.317 0.000 2.044 93 C HN 0.577 nan 8.230 nan 0.000 0.464 94 A N 0.316 123.071 122.820 -0.109 0.000 1.902 94 A HA 0.030 4.430 4.320 0.134 0.000 0.217 94 A C 2.358 179.924 177.584 -0.029 0.000 1.181 94 A CA 2.239 54.247 52.037 -0.049 0.000 0.623 94 A CB -0.942 18.057 19.000 -0.003 0.000 0.818 94 A HN 0.619 nan 8.150 nan 0.000 0.443 95 A N -0.120 122.676 122.820 -0.041 0.000 1.902 95 A HA 0.132 4.533 4.320 0.134 0.000 0.217 95 A C 2.504 180.066 177.584 -0.035 0.000 1.181 95 A CA 2.168 54.187 52.037 -0.031 0.000 0.623 95 A CB -1.037 17.939 19.000 -0.039 0.000 0.818 95 A HN 1.114 nan 8.150 nan 0.000 0.443 96 A N -0.547 122.239 122.820 -0.058 0.000 1.972 96 A HA 0.045 4.445 4.320 0.134 0.000 0.219 96 A C 1.865 179.428 177.584 -0.036 0.000 1.169 96 A CA 1.355 53.361 52.037 -0.053 0.000 0.635 96 A CB -0.482 18.473 19.000 -0.076 0.000 0.810 96 A HN 0.472 nan 8.150 nan 0.000 0.446 97 L N -0.947 120.256 121.223 -0.035 0.000 2.611 97 L HA 0.095 4.515 4.340 0.134 0.000 0.229 97 L C 0.793 177.666 176.870 0.005 0.000 1.137 97 L CA 0.202 55.032 54.840 -0.018 0.000 0.901 97 L CB -0.453 41.591 42.059 -0.024 0.000 1.098 97 L HN 0.494 nan 8.230 nan 0.000 0.456 98 N N 0.549 119.254 118.700 0.008 0.000 2.725 98 N HA -0.175 4.645 4.740 0.134 0.000 0.249 98 N C 0.012 175.556 175.510 0.056 0.000 1.103 98 N CA 0.682 53.748 53.050 0.026 0.000 0.707 98 N CB -0.404 38.097 38.487 0.023 0.000 1.043 98 N HN 0.163 nan 8.380 nan 0.000 0.553 102 L N 4.315 125.645 121.223 0.179 0.000 2.333 102 L HA 0.876 5.296 4.340 0.134 0.000 0.280 102 L C 0.163 177.200 176.870 0.278 0.000 1.004 102 L CA -0.451 54.531 54.840 0.237 0.000 0.820 102 L CB 2.333 44.503 42.059 0.186 0.000 1.247 102 L HN 0.822 nan 8.230 nan 0.000 0.416 103 T N -0.300 114.474 114.554 0.366 0.000 2.887 103 T HA 0.805 5.235 4.350 0.134 0.000 0.288 103 T C -0.657 174.363 174.700 0.533 0.000 1.021 103 T CA -0.612 61.684 62.100 0.327 0.000 1.000 103 T CB 1.964 70.956 68.868 0.208 0.000 1.034 103 T HN 0.395 nan 8.240 nan 0.000 0.467 104 F N -0.912 119.216 119.950 0.298 0.000 2.629 104 F HA 0.894 5.518 4.527 0.162 0.000 0.316 104 F C -0.721 175.249 175.800 0.282 0.000 1.081 104 F CA -0.910 57.281 58.000 0.318 0.000 0.954 104 F CB 1.834 41.018 39.000 0.307 0.000 1.337 104 F HN 0.851 nan 8.300 nan 0.000 0.474 105 T N -0.459 114.328 114.554 0.389 0.000 2.932 105 T HA 0.358 4.788 4.350 0.134 0.000 0.318 105 T C 0.265 175.152 174.700 0.312 0.000 1.265 105 T CA 0.012 62.260 62.100 0.247 0.000 1.036 105 T CB 1.402 70.440 68.868 0.283 0.000 1.209 105 T HN 1.128 nan 8.240 nan 0.000 0.484 106 S N 1.806 117.653 115.700 0.245 0.000 2.561 106 S HA 0.160 4.710 4.470 0.134 0.000 0.225 106 S C 0.280 174.971 174.600 0.151 0.000 0.977 106 S CA 0.229 58.555 58.200 0.209 0.000 0.926 106 S CB -0.054 63.253 63.200 0.178 0.000 0.769 106 S HN 0.671 nan 8.310 nan 0.000 0.533 107 D N 0.312 120.797 120.400 0.143 0.000 2.402 107 D HA 0.427 5.148 4.640 0.134 0.000 0.252 107 D C 0.018 176.361 176.300 0.072 0.000 1.294 107 D CA -0.394 53.666 54.000 0.099 0.000 0.948 107 D CB 1.227 42.086 40.800 0.098 0.000 1.202 107 D HN -0.113 nan 8.370 nan 0.000 0.561 108 R N 1.303 121.828 120.500 0.041 0.000 2.317 108 R HA 0.258 4.678 4.340 0.134 0.000 0.208 108 R C 0.637 176.898 176.300 -0.065 0.000 0.914 108 R CA -0.078 56.014 56.100 -0.013 0.000 1.060 108 R CB 0.141 30.444 30.300 0.006 0.000 1.015 108 R HN 0.182 nan 8.270 nan 0.000 0.498 109 R N 1.751 122.223 120.500 -0.047 0.000 2.734 109 R HA -0.001 4.420 4.340 0.134 0.000 0.266 109 R C 0.342 176.585 176.300 -0.094 0.000 1.044 109 R CA 0.028 56.090 56.100 -0.064 0.000 1.128 109 R CB 0.136 30.402 30.300 -0.056 0.000 1.010 109 R HN 0.233 nan 8.270 nan 0.000 0.461 113 E N 1.658 121.842 120.200 -0.027 0.000 2.072 113 E HA -0.093 4.337 4.350 0.134 0.000 0.191 113 E C 1.252 177.786 176.600 -0.111 0.000 0.985 113 E CA 1.096 57.464 56.400 -0.054 0.000 0.801 113 E CB 0.170 29.836 29.700 -0.057 0.000 0.750 113 E HN 0.173 nan 8.360 nan 0.000 0.452 114 K N 0.027 120.309 120.400 -0.196 0.000 2.026 114 K HA -0.142 4.258 4.320 0.134 0.000 0.208 114 K C 1.795 177.979 176.600 -0.692 0.000 1.048 114 K CA 1.306 57.272 56.287 -0.535 0.000 0.929 114 K CB -0.134 31.926 32.500 -0.734 0.000 0.713 114 K HN 0.170 nan 8.250 nan 0.000 0.439 115 Y N -0.203 119.910 120.300 -0.312 0.000 2.544 115 Y HA 0.055 4.686 4.550 0.135 0.000 0.286 115 Y C 1.558 177.424 175.900 -0.056 0.000 1.141 115 Y CA 0.710 58.733 58.100 -0.128 0.000 1.299 115 Y CB 0.382 38.812 38.460 -0.049 0.000 1.030 115 Y HN 0.304 nan 8.280 nan 0.000 0.543 116 G N 0.096 108.921 108.800 0.042 0.000 2.155 116 G HA2 -0.272 3.768 3.960 0.134 0.000 0.257 116 G HA3 -0.272 3.768 3.960 0.134 0.000 0.257 116 G C 0.268 175.192 174.900 0.040 0.000 0.983 116 G CA 0.578 45.694 45.100 0.027 0.000 0.676 116 G HN 0.483 nan 8.290 nan 0.000 0.528 117 S N -2.846 112.890 115.700 0.060 0.000 2.636 117 S HA 0.629 5.180 4.470 0.134 0.000 0.268 117 S C 1.096 175.707 174.600 0.017 0.000 1.159 117 S CA 0.581 58.801 58.200 0.034 0.000 0.815 117 S CB 0.729 63.952 63.200 0.038 0.000 1.130 117 S HN 1.385 nan 8.310 nan 0.000 0.471 118 G N 0.137 108.932 108.800 -0.009 0.000 2.813 118 G HA2 0.362 4.402 3.960 0.134 0.000 0.209 118 G HA3 0.362 4.402 3.960 0.134 0.000 0.209 118 G C 0.359 175.229 174.900 -0.050 0.000 1.150 118 G CA 0.890 45.971 45.100 -0.032 0.000 0.785 118 G HN 1.335 nan 8.290 nan 0.000 0.535 119 V N -1.680 118.209 119.914 -0.042 0.000 3.040 119 V HA 0.664 4.865 4.120 0.134 0.000 0.312 119 V C -0.721 175.338 176.094 -0.059 0.000 1.115 119 V CA -1.208 61.053 62.300 -0.064 0.000 0.998 119 V CB 2.043 33.844 31.823 -0.036 0.000 1.042 119 V HN 0.120 nan 8.190 nan 0.000 0.433 120 D N 1.895 122.231 120.400 -0.106 0.000 2.440 120 D HA 0.200 4.921 4.640 0.134 0.000 0.269 120 D C 1.118 177.441 176.300 0.039 0.000 1.249 120 D CA -0.047 53.940 54.000 -0.022 0.000 1.055 120 D CB 0.565 41.305 40.800 -0.100 0.000 1.104 120 D HN 0.811 nan 8.370 nan 0.000 0.561 121 K N -1.223 119.226 120.400 0.082 0.000 2.360 121 K HA -0.121 4.279 4.320 0.134 0.000 0.201 121 K C 0.018 176.636 176.600 0.030 0.000 1.046 121 K CA 1.221 57.544 56.287 0.059 0.000 0.945 121 K CB -0.184 32.357 32.500 0.068 0.000 0.750 121 K HN 0.251 nan 8.250 nan 0.000 0.464 122 D N 0.805 121.217 120.400 0.020 0.000 2.368 122 D HA 0.004 4.725 4.640 0.134 0.000 0.218 122 D C -0.300 175.998 176.300 -0.003 0.000 1.112 122 D CA -0.056 53.949 54.000 0.008 0.000 0.834 122 D CB 0.155 40.959 40.800 0.008 0.000 0.953 122 D HN 0.243 nan 8.370 nan 0.000 0.505 123 N N 0.443 119.139 118.700 -0.007 0.000 2.782 123 N HA -0.174 4.647 4.740 0.134 0.000 0.251 123 N C -0.880 174.615 175.510 -0.026 0.000 1.101 123 N CA 0.325 53.366 53.050 -0.014 0.000 0.764 123 N CB -1.544 36.938 38.487 -0.008 0.000 1.122 123 N HN 0.254 nan 8.380 nan 0.000 0.561 124 L N 0.935 122.134 121.223 -0.040 0.000 2.326 124 L HA 0.357 4.778 4.340 0.134 0.000 0.278 124 L C 1.071 177.890 176.870 -0.085 0.000 1.092 124 L CA -0.693 54.115 54.840 -0.053 0.000 0.810 124 L CB 0.912 42.940 42.059 -0.052 0.000 1.153 124 L HN 0.043 nan 8.230 nan 0.000 0.439 125 R N 1.791 122.253 120.500 -0.064 0.000 2.570 125 R HA 0.212 4.633 4.340 0.134 0.000 0.277 125 R C -0.772 175.466 176.300 -0.103 0.000 1.039 125 R CA -0.284 55.777 56.100 -0.065 0.000 1.065 125 R CB 0.578 30.861 30.300 -0.028 0.000 0.964 125 R HN 0.323 nan 8.270 nan 0.000 0.428 126 V N 3.808 123.650 119.914 -0.120 0.000 2.370 126 V HA 0.083 4.283 4.120 0.134 0.000 0.279 126 V C 0.356 176.431 176.094 -0.031 0.000 1.029 126 V CA -0.633 61.583 62.300 -0.141 0.000 0.870 126 V CB 1.327 33.030 31.823 -0.200 0.000 0.984 126 V HN 0.731 nan 8.190 nan 0.000 0.451 127 E N 2.912 123.135 120.200 0.040 0.000 2.481 127 E HA 0.187 4.618 4.350 0.134 0.000 0.263 127 E C 0.692 177.342 176.600 0.084 0.000 0.992 127 E CA 0.469 56.961 56.400 0.154 0.000 0.938 127 E CB 0.663 30.528 29.700 0.275 0.000 0.933 127 E HN 0.885 nan 8.360 nan 0.000 0.453 128 G N 2.585 111.353 108.800 -0.053 0.000 4.928 128 G HA2 0.330 4.370 3.960 0.134 0.000 0.321 128 G HA3 0.330 4.370 3.960 0.134 0.000 0.321 128 G C -0.431 174.209 174.900 -0.433 0.000 1.455 128 G CA -0.343 44.630 45.100 -0.212 0.000 1.081 128 G HN 0.417 nan 8.290 nan 0.000 0.569 129 F N 0.199 120.116 119.950 -0.055 0.000 2.724 129 F HA 0.311 4.918 4.527 0.132 0.000 0.310 129 F C 1.676 177.408 175.800 -0.113 0.000 1.107 129 F CA -0.141 57.818 58.000 -0.068 0.000 1.218 129 F CB 1.225 40.192 39.000 -0.055 0.000 1.042 129 F HN 0.413 nan 8.300 nan 0.000 0.540 130 G N 1.635 110.433 108.800 -0.003 0.000 2.221 130 G HA2 -0.290 3.750 3.960 0.134 0.000 0.265 130 G HA3 -0.290 3.750 3.960 0.134 0.000 0.265 130 G C -0.264 174.547 174.900 -0.147 0.000 1.041 130 G CA 0.081 45.137 45.100 -0.073 0.000 0.807 130 G HN 0.328 nan 8.290 nan 0.000 0.502 131 L N -0.614 120.521 121.223 -0.147 0.000 2.341 131 L HA 0.519 4.939 4.340 0.134 0.000 0.267 131 L C -1.132 175.551 176.870 -0.312 0.000 1.009 131 L CA -2.475 52.183 54.840 -0.303 0.000 0.819 131 L CB 2.361 44.238 42.059 -0.304 0.000 1.323 131 L HN -0.110 nan 8.230 nan 0.000 0.425 132 P HA 0.025 nan 4.420 nan 0.000 0.236 132 P C -0.533 176.573 177.300 -0.323 0.000 1.177 132 P CA 0.866 63.675 63.100 -0.484 0.000 0.773 132 P CB 0.069 31.411 31.700 -0.597 0.000 0.878 133 F N -3.898 116.083 119.950 0.052 0.000 2.831 133 F HA 0.408 5.009 4.527 0.123 0.000 0.318 133 F C -0.296 175.544 175.800 0.066 0.000 1.174 133 F CA -1.802 56.245 58.000 0.079 0.000 0.918 133 F CB -0.076 38.972 39.000 0.080 0.000 1.364 133 F HN -0.413 nan 8.300 nan 0.000 0.475 134 N N 2.153 121.087 118.700 0.390 0.000 2.217 134 N HA -0.044 4.776 4.740 0.134 0.000 0.268 134 N C -0.281 175.369 175.510 0.233 0.000 1.290 134 N CA 0.089 53.274 53.050 0.226 0.000 0.831 134 N CB 0.427 39.002 38.487 0.147 0.000 1.057 134 N HN 0.731 nan 8.380 nan 0.000 0.481 138 Y N 2.706 123.108 120.300 0.169 0.000 2.335 138 Y HA 0.435 5.061 4.550 0.126 0.000 0.338 138 Y C 0.408 176.345 175.900 0.063 0.000 0.977 138 Y CA -0.708 57.486 58.100 0.158 0.000 1.114 138 Y CB 1.083 39.625 38.460 0.137 0.000 1.182 138 Y HN 0.198 nan 8.280 nan 0.000 0.463 139 D N 2.454 122.551 120.400 -0.506 0.000 2.469 139 D HA 0.249 4.969 4.640 0.134 0.000 0.215 139 D C 1.314 177.293 176.300 -0.535 0.000 1.154 139 D CA 0.484 54.248 54.000 -0.393 0.000 0.832 139 D CB 0.385 41.084 40.800 -0.168 0.000 1.008 139 D HN 0.883 nan 8.370 nan 0.000 0.506 140 G N -0.235 107.895 108.800 -1.117 0.000 2.259 140 G HA2 -0.228 3.812 3.960 0.134 0.000 0.217 140 G HA3 -0.228 3.812 3.960 0.134 0.000 0.217 140 G C 0.132 174.818 174.900 -0.357 0.000 1.001 140 G CA -0.019 44.705 45.100 -0.627 0.000 0.627 140 G HN 0.329 nan 8.290 nan 0.000 0.501 141 V N 2.304 122.015 119.914 -0.338 0.000 2.715 141 V HA 0.364 4.564 4.120 0.134 0.000 0.299 141 V C 1.094 177.059 176.094 -0.215 0.000 1.054 141 V CA 0.106 62.273 62.300 -0.223 0.000 1.077 141 V CB 1.580 33.283 31.823 -0.201 0.000 0.972 141 V HN 0.520 nan 8.190 nan 0.000 0.484 142 E N 3.121 123.138 120.200 -0.306 0.000 2.502 142 E HA 0.012 4.442 4.350 0.134 0.000 0.261 142 E C -0.745 175.476 176.600 -0.631 0.000 0.974 142 E CA -0.360 55.790 56.400 -0.418 0.000 0.936 142 E CB 0.779 30.132 29.700 -0.577 0.000 0.926 142 E HN 0.488 nan 8.360 nan 0.000 0.459 143 V N 6.415 126.168 119.914 -0.269 0.000 2.405 143 V HA 0.099 4.299 4.120 0.134 0.000 0.264 143 V C -0.046 175.941 176.094 -0.179 0.000 1.048 143 V CA -0.018 62.219 62.300 -0.105 0.000 0.966 143 V CB -0.469 31.393 31.823 0.064 0.000 1.015 143 V HN 0.467 nan 8.190 nan 0.000 0.477 144 F N 3.258 123.328 119.950 0.199 0.000 2.375 144 F HA 0.304 4.865 4.527 0.057 0.000 0.313 144 F C 1.323 177.274 175.800 0.251 0.000 1.176 144 F CA -0.712 57.402 58.000 0.188 0.000 1.142 144 F CB 0.541 39.638 39.000 0.162 0.000 1.275 144 F HN 0.638 nan 8.300 nan 0.000 0.544 145 D N -1.862 118.770 120.400 0.387 0.000 2.369 145 D HA 0.138 4.858 4.640 0.134 0.000 0.211 145 D C -0.149 176.327 176.300 0.294 0.000 1.077 145 D CA 0.169 54.355 54.000 0.309 0.000 0.842 145 D CB -0.059 40.861 40.800 0.200 0.000 0.947 145 D HN 0.361 nan 8.370 nan 0.000 0.509 146 S N -2.072 113.728 115.700 0.166 0.000 2.588 146 S HA 0.329 4.879 4.470 0.134 0.000 0.269 146 S C 0.100 174.230 174.600 -0.783 0.000 1.157 146 S CA -0.977 57.079 58.200 -0.240 0.000 0.824 146 S CB 0.252 63.409 63.200 -0.073 0.000 1.126 146 S HN -0.098 nan 8.310 nan 0.000 0.464 147 F N 1.804 120.913 119.950 -1.403 0.000 2.095 147 F HA -0.030 4.571 4.527 0.122 0.000 0.298 147 F C 2.118 177.702 175.800 -0.360 0.000 1.104 147 F CA 2.340 59.780 58.000 -0.933 0.000 1.232 147 F CB -0.341 38.296 39.000 -0.605 0.000 0.987 147 F HN 0.775 nan 8.300 nan 0.000 0.475 148 E N 0.074 120.239 120.200 -0.058 0.000 2.085 148 E HA -0.184 4.247 4.350 0.134 0.000 0.194 148 E C 2.392 178.962 176.600 -0.049 0.000 0.994 148 E CA 1.744 58.166 56.400 0.035 0.000 0.801 148 E CB -0.643 29.095 29.700 0.063 0.000 0.743 148 E HN 0.293 nan 8.360 nan 0.000 0.453 149 S N 0.073 115.714 115.700 -0.097 0.000 2.383 149 S HA -0.107 4.443 4.470 0.134 0.000 0.227 149 S C 2.017 176.347 174.600 -0.449 0.000 1.026 149 S CA 0.869 59.009 58.200 -0.099 0.000 0.981 149 S CB -0.282 62.975 63.200 0.094 0.000 0.818 149 S HN 0.416 nan 8.310 nan 0.000 0.472 150 A N 0.944 123.379 122.820 -0.640 0.000 1.902 150 A HA -0.059 4.341 4.320 0.134 0.000 0.217 150 A C 1.871 179.165 177.584 -0.483 0.000 1.181 150 A CA 1.268 52.702 52.037 -1.005 0.000 0.623 150 A CB -0.809 17.899 19.000 -0.488 0.000 0.818 150 A HN 0.485 nan 8.150 nan 0.000 0.443 151 F N 0.902 120.528 119.950 -0.539 0.000 2.171 151 F HA -0.097 4.499 4.527 0.115 0.000 0.300 151 F C 2.053 177.798 175.800 -0.090 0.000 1.090 151 F CA 1.699 59.496 58.000 -0.337 0.000 1.293 151 F CB -0.216 38.553 39.000 -0.386 0.000 1.013 151 F HN 0.150 nan 8.300 nan 0.000 0.486 152 K N -1.161 119.122 120.400 -0.195 0.000 2.057 152 K HA -0.253 4.147 4.320 0.134 0.000 0.207 152 K C 2.080 178.600 176.600 -0.132 0.000 1.049 152 K CA 1.821 57.991 56.287 -0.196 0.000 0.931 152 K CB -0.763 31.685 32.500 -0.087 0.000 0.714 152 K HN 0.387 nan 8.250 nan 0.000 0.440 153 Y N 0.744 120.907 120.300 -0.227 0.000 2.181 153 Y HA -0.295 4.331 4.550 0.127 0.000 0.288 153 Y C 2.114 177.982 175.900 -0.052 0.000 1.146 153 Y CA 1.511 59.544 58.100 -0.110 0.000 1.164 153 Y CB -0.331 38.054 38.460 -0.125 0.000 0.982 153 Y HN 0.028 nan 8.280 nan 0.000 0.515 154 F N 0.372 120.318 119.950 -0.005 0.000 2.095 154 F HA -0.290 4.313 4.527 0.127 0.000 0.298 154 F C 1.877 177.606 175.800 -0.119 0.000 1.104 154 F CA 1.987 59.984 58.000 -0.004 0.000 1.232 154 F CB -0.615 38.387 39.000 0.002 0.000 0.987 154 F HN 0.030 nan 8.300 nan 0.000 0.475 155 L N -0.105 121.000 121.223 -0.197 0.000 2.131 155 L HA -0.188 4.232 4.340 0.134 0.000 0.210 155 L C 2.697 179.406 176.870 -0.268 0.000 1.092 155 L CA 1.120 55.793 54.840 -0.278 0.000 0.759 155 L CB -1.092 40.755 42.059 -0.353 0.000 0.903 155 L HN 0.291 nan 8.230 nan 0.000 0.435 156 A N -0.621 122.035 122.820 -0.273 0.000 2.016 156 A HA -0.064 4.337 4.320 0.134 0.000 0.217 156 A C 1.833 179.231 177.584 -0.310 0.000 1.162 156 A CA 1.066 52.947 52.037 -0.261 0.000 0.662 156 A CB -0.163 18.690 19.000 -0.246 0.000 0.812 156 A HN 0.434 nan 8.150 nan 0.000 0.450 157 N N -2.423 116.042 118.700 -0.392 0.000 2.171 157 N HA 0.191 5.011 4.740 0.134 0.000 0.212 157 N C -0.990 174.351 175.510 -0.280 0.000 1.184 157 N CA 0.127 52.958 53.050 -0.364 0.000 0.888 157 N CB 0.794 38.964 38.487 -0.527 0.000 1.038 157 N HN 0.413 nan 8.380 nan 0.000 0.517 158 F N 3.127 122.759 119.950 -0.531 0.000 2.769 158 F HA 0.362 4.968 4.527 0.132 0.000 0.358 158 F C -2.417 173.101 175.800 -0.469 0.000 1.285 158 F CA -1.718 55.947 58.000 -0.557 0.000 1.199 158 F CB 1.596 40.031 39.000 -0.942 0.000 1.558 158 F HN -0.155 nan 8.300 nan 0.000 0.583 159 P HA 0.271 nan 4.420 nan 0.000 0.276 159 P C -0.316 177.009 177.300 0.042 0.000 1.261 159 P CA -0.172 62.885 63.100 -0.072 0.000 0.800 159 P CB 1.423 33.058 31.700 -0.109 0.000 1.066 160 S N 0.000 115.736 115.700 0.060 0.000 2.498 160 S HA 0.000 4.550 4.470 0.134 0.000 0.327 160 S CA 0.000 58.263 58.200 0.105 0.000 1.107 160 S CB 0.000 63.249 63.200 0.082 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517