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 3b2n_1_A DATA FIRST_RESID 3 DATA SEQUENCE LTSLIIAEDQ NMLRQAMVQL IKLHGDFEIL ADTDNGLDAM KLIEEYNPNV DATA SEQUENCE VILDIEMPGM TGLEVLAEIR KKHLNIKVII VTTFKRPGYF EKAVVNDVDA DATA SEQUENCE YVLKERSIEE LVETINKVNN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.862 176.870 -0.013 0.000 1.165 3 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 3 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 4 T N 0.986 115.533 114.554 -0.012 0.000 2.794 4 T HA 0.471 4.824 4.350 0.006 0.000 0.296 4 T C 0.012 174.813 174.700 0.168 0.000 0.949 4 T CA -0.377 61.782 62.100 0.098 0.000 1.101 4 T CB 0.650 69.622 68.868 0.174 0.000 0.905 4 T HN 0.652 nan 8.240 nan 0.000 0.516 5 S N 3.454 119.221 115.700 0.113 0.000 2.586 5 S HA 0.732 5.205 4.470 0.006 0.000 0.274 5 S C -0.641 174.004 174.600 0.074 0.000 1.281 5 S CA -0.930 57.321 58.200 0.085 0.000 1.035 5 S CB 0.705 63.934 63.200 0.048 0.000 0.962 5 S HN 0.402 nan 8.310 nan 0.000 0.512 6 L N 1.753 122.994 121.223 0.030 0.000 2.409 6 L HA 0.635 4.979 4.340 0.006 0.000 0.262 6 L C -0.800 176.040 176.870 -0.049 0.000 0.992 6 L CA -0.477 54.353 54.840 -0.017 0.000 0.817 6 L CB 1.965 43.984 42.059 -0.066 0.000 1.350 6 L HN 0.808 nan 8.230 nan 0.000 0.411 7 I N 3.311 123.853 120.570 -0.047 0.000 2.530 7 I HA 0.504 4.677 4.170 0.006 0.000 0.297 7 I C -0.847 175.234 176.117 -0.059 0.000 1.011 7 I CA -0.591 60.676 61.300 -0.055 0.000 1.107 7 I CB 2.030 40.016 38.000 -0.023 0.000 1.285 7 I HN 0.372 nan 8.210 nan 0.000 0.436 8 I N 4.880 125.411 120.570 -0.064 0.000 2.418 8 I HA 0.537 4.711 4.170 0.006 0.000 0.287 8 I C -0.249 175.835 176.117 -0.056 0.000 1.008 8 I CA -0.479 60.779 61.300 -0.070 0.000 1.104 8 I CB 1.886 39.838 38.000 -0.080 0.000 1.264 8 I HN 0.566 nan 8.210 nan 0.000 0.438 9 A N 5.309 128.095 122.820 -0.056 0.000 2.291 9 A HA 0.776 5.100 4.320 0.006 0.000 0.311 9 A C -0.750 176.796 177.584 -0.063 0.000 1.224 9 A CA -0.394 51.616 52.037 -0.046 0.000 0.821 9 A CB 1.100 20.081 19.000 -0.032 0.000 1.172 9 A HN 0.683 nan 8.150 nan 0.000 0.494 10 E N 1.838 122.000 120.200 -0.062 0.000 2.304 10 E HA 0.340 4.694 4.350 0.006 0.000 0.277 10 E C -0.163 176.398 176.600 -0.066 0.000 0.898 10 E CA -0.376 55.977 56.400 -0.078 0.000 0.764 10 E CB 1.702 31.351 29.700 -0.086 0.000 1.216 10 E HN 0.452 nan 8.360 nan 0.000 0.419 11 D N 2.725 123.080 120.400 -0.075 0.000 2.144 11 D HA -0.136 4.507 4.640 0.006 0.000 0.200 11 D C 0.003 176.274 176.300 -0.048 0.000 0.978 11 D CA 1.053 55.020 54.000 -0.056 0.000 0.833 11 D CB 0.359 41.122 40.800 -0.061 0.000 0.961 11 D HN 0.434 nan 8.370 nan 0.000 0.470 12 Q N 0.040 119.805 119.800 -0.059 0.000 2.296 12 Q HA 0.104 4.447 4.340 0.006 0.000 0.257 12 Q C 0.276 176.251 176.000 -0.041 0.000 0.942 12 Q CA -0.471 55.304 55.803 -0.047 0.000 0.939 12 Q CB 1.210 29.916 28.738 -0.054 0.000 1.198 12 Q HN 0.050 nan 8.270 nan 0.000 0.429 13 N N 4.085 122.766 118.700 -0.031 0.000 2.069 13 N HA -0.229 4.515 4.740 0.006 0.000 0.191 13 N C 1.600 177.093 175.510 -0.028 0.000 1.031 13 N CA 1.963 54.996 53.050 -0.027 0.000 0.852 13 N CB -0.019 38.456 38.487 -0.020 0.000 1.018 13 N HN 0.799 nan 8.380 nan 0.000 0.423 14 M N -0.552 119.032 119.600 -0.026 0.000 2.073 14 M HA -0.190 4.294 4.480 0.006 0.000 0.258 14 M C 1.900 178.182 176.300 -0.030 0.000 1.070 14 M CA 1.531 56.816 55.300 -0.025 0.000 1.103 14 M CB -0.194 32.394 32.600 -0.022 0.000 1.321 14 M HN 0.324 nan 8.290 nan 0.000 0.405 15 L N 0.150 121.350 121.223 -0.039 0.000 2.093 15 L HA -0.134 4.209 4.340 0.006 0.000 0.208 15 L C 2.429 179.269 176.870 -0.049 0.000 1.085 15 L CA 1.799 56.612 54.840 -0.046 0.000 0.755 15 L CB -0.769 41.253 42.059 -0.061 0.000 0.904 15 L HN 0.300 nan 8.230 nan 0.000 0.435 16 R N -1.088 119.382 120.500 -0.050 0.000 2.070 16 R HA -0.184 4.159 4.340 0.006 0.000 0.233 16 R C 2.237 178.512 176.300 -0.042 0.000 1.137 16 R CA 1.682 57.751 56.100 -0.051 0.000 0.945 16 R CB -0.165 30.106 30.300 -0.048 0.000 0.845 16 R HN 0.393 nan 8.270 nan 0.000 0.430 17 Q N 0.047 119.826 119.800 -0.034 0.000 2.124 17 Q HA -0.097 4.247 4.340 0.006 0.000 0.202 17 Q C 2.000 177.985 176.000 -0.025 0.000 0.977 17 Q CA 1.735 57.522 55.803 -0.028 0.000 0.850 17 Q CB -0.462 28.262 28.738 -0.022 0.000 0.901 17 Q HN 0.469 nan 8.270 nan 0.000 0.429 18 A N 0.394 123.199 122.820 -0.024 0.000 1.902 18 A HA -0.160 4.164 4.320 0.006 0.000 0.217 18 A C 2.167 179.741 177.584 -0.016 0.000 1.181 18 A CA 1.615 53.642 52.037 -0.017 0.000 0.623 18 A CB -0.471 18.519 19.000 -0.016 0.000 0.818 18 A HN 0.343 nan 8.150 nan 0.000 0.443 19 M N -0.864 118.717 119.600 -0.033 0.000 2.132 19 M HA -0.111 4.372 4.480 0.006 0.000 0.263 19 M C 2.092 178.367 176.300 -0.041 0.000 1.065 19 M CA 1.241 56.515 55.300 -0.043 0.000 1.122 19 M CB -0.459 32.098 32.600 -0.071 0.000 1.365 19 M HN 0.228 nan 8.290 nan 0.000 0.411 20 V N 0.578 120.468 119.914 -0.041 0.000 2.287 20 V HA -0.316 3.808 4.120 0.006 0.000 0.248 20 V C 2.259 178.342 176.094 -0.018 0.000 1.053 20 V CA 1.987 64.265 62.300 -0.037 0.000 1.027 20 V CB -0.804 30.997 31.823 -0.036 0.000 0.646 20 V HN 0.539 nan 8.190 nan 0.000 0.447 21 Q N -0.814 118.979 119.800 -0.012 0.000 2.083 21 Q HA -0.055 4.289 4.340 0.006 0.000 0.198 21 Q C 2.285 178.289 176.000 0.005 0.000 0.969 21 Q CA 1.313 57.113 55.803 -0.006 0.000 0.838 21 Q CB -0.120 28.612 28.738 -0.010 0.000 0.900 21 Q HN 0.533 nan 8.270 nan 0.000 0.436 22 L N 0.070 121.308 121.223 0.024 0.000 2.131 22 L HA -0.090 4.253 4.340 0.006 0.000 0.206 22 L C 2.239 179.186 176.870 0.129 0.000 1.087 22 L CA 0.554 55.438 54.840 0.075 0.000 0.767 22 L CB -0.210 41.936 42.059 0.146 0.000 0.917 22 L HN 0.225 nan 8.230 nan 0.000 0.441 23 I N 0.052 120.665 120.570 0.072 0.000 2.208 23 I HA -0.343 3.830 4.170 0.006 0.000 0.245 23 I C 2.506 178.730 176.117 0.178 0.000 1.097 23 I CA 1.509 62.841 61.300 0.053 0.000 1.363 23 I CB -0.252 37.666 38.000 -0.137 0.000 1.051 23 I HN 0.212 nan 8.210 nan 0.000 0.413 24 K N 0.441 120.916 120.400 0.125 0.000 2.147 24 K HA -0.123 4.200 4.320 0.006 0.000 0.205 24 K C 2.036 178.696 176.600 0.101 0.000 1.049 24 K CA 1.199 57.574 56.287 0.147 0.000 0.936 24 K CB -0.076 32.466 32.500 0.070 0.000 0.722 24 K HN 0.331 nan 8.250 nan 0.000 0.446 25 L N -0.328 120.914 121.223 0.032 0.000 2.179 25 L HA -0.094 4.249 4.340 0.006 0.000 0.208 25 L C 2.060 178.878 176.870 -0.087 0.000 1.096 25 L CA 0.709 55.510 54.840 -0.065 0.000 0.779 25 L CB -0.247 41.715 42.059 -0.162 0.000 0.922 25 L HN 0.264 nan 8.230 nan 0.000 0.443 26 H N -0.594 118.533 119.070 0.095 0.000 2.551 26 H HA 0.245 4.804 4.556 0.005 0.000 0.266 26 H C 0.823 176.242 175.328 0.151 0.000 0.964 26 H CA 0.770 56.878 56.048 0.100 0.000 1.180 26 H CB 0.654 30.467 29.762 0.084 0.000 1.408 26 H HN 0.322 nan 8.280 nan 0.000 0.563 27 G N -0.578 108.403 108.800 0.301 0.000 2.682 27 G HA2 0.144 4.107 3.960 0.006 0.000 0.303 27 G HA3 0.144 4.107 3.960 0.006 0.000 0.303 27 G C -1.413 173.388 174.900 -0.165 0.000 1.341 27 G CA -0.626 44.564 45.100 0.150 0.000 0.784 27 G HN -0.036 nan 8.290 nan 0.000 0.497 28 D N 0.941 120.903 120.400 -0.729 0.000 2.557 28 D HA 0.443 5.086 4.640 0.006 0.000 0.236 28 D C -0.969 174.899 176.300 -0.720 0.000 1.154 28 D CA 0.393 54.060 54.000 -0.556 0.000 0.985 28 D CB 0.180 40.742 40.800 -0.395 0.000 1.010 28 D HN 0.113 nan 8.370 nan 0.000 0.516 29 F N 0.706 120.655 119.950 -0.001 0.000 2.576 29 F HA 0.279 4.809 4.527 0.005 0.000 0.313 29 F C 0.537 176.328 175.800 -0.015 0.000 1.078 29 F CA -1.271 56.726 58.000 -0.006 0.000 0.921 29 F CB 1.929 40.927 39.000 -0.004 0.000 1.232 29 F HN -0.089 nan 8.300 nan 0.000 0.459 30 E N 2.423 122.724 120.200 0.168 0.000 2.187 30 E HA 0.528 4.881 4.350 0.006 0.000 0.268 30 E C -1.404 175.224 176.600 0.048 0.000 0.896 30 E CA -0.832 55.615 56.400 0.079 0.000 0.766 30 E CB 1.931 31.651 29.700 0.034 0.000 1.142 30 E HN 0.339 nan 8.360 nan 0.000 0.408 31 I N 4.676 125.250 120.570 0.006 0.000 2.312 31 I HA 0.028 4.202 4.170 0.006 0.000 0.291 31 I C 0.706 176.761 176.117 -0.104 0.000 1.031 31 I CA -0.595 60.678 61.300 -0.044 0.000 1.293 31 I CB 0.712 38.684 38.000 -0.047 0.000 1.403 31 I HN 0.760 nan 8.210 nan 0.000 0.484 32 L N 5.442 126.565 121.223 -0.165 0.000 2.270 32 L HA 0.269 4.613 4.340 0.006 0.000 0.210 32 L C 0.928 177.530 176.870 -0.447 0.000 1.104 32 L CA 0.683 55.314 54.840 -0.348 0.000 0.804 32 L CB -0.563 41.232 42.059 -0.440 0.000 0.937 32 L HN 0.797 nan 8.230 nan 0.000 0.450 33 A N -1.089 121.568 122.820 -0.272 0.000 2.599 33 A HA 0.569 4.893 4.320 0.006 0.000 0.294 33 A C -1.747 175.777 177.584 -0.099 0.000 1.055 33 A CA -0.649 51.274 52.037 -0.190 0.000 0.683 33 A CB 1.046 19.937 19.000 -0.182 0.000 1.278 33 A HN 0.147 nan 8.150 nan 0.000 0.412 34 D N 0.019 120.382 120.400 -0.061 0.000 2.661 34 D HA 0.770 5.413 4.640 0.006 0.000 0.228 34 D C -0.885 175.399 176.300 -0.027 0.000 1.183 34 D CA -0.180 53.792 54.000 -0.046 0.000 0.844 34 D CB 2.270 43.041 40.800 -0.050 0.000 1.555 34 D HN 0.791 nan 8.370 nan 0.000 0.453 35 T N -1.010 113.529 114.554 -0.025 0.000 2.786 35 T HA 0.262 4.616 4.350 0.006 0.000 0.316 35 T C -1.261 173.427 174.700 -0.021 0.000 1.503 35 T CA -0.481 61.611 62.100 -0.015 0.000 1.019 35 T CB 1.489 70.357 68.868 -0.001 0.000 1.415 35 T HN 0.498 nan 8.240 nan 0.000 0.496 36 D N 1.278 121.668 120.400 -0.016 0.000 2.395 36 D HA 0.170 4.814 4.640 0.006 0.000 0.213 36 D C 0.218 176.510 176.300 -0.013 0.000 1.110 36 D CA -0.173 53.814 54.000 -0.020 0.000 0.835 36 D CB 0.086 40.874 40.800 -0.019 0.000 0.965 36 D HN 0.361 nan 8.370 nan 0.000 0.505 37 N N 0.225 118.921 118.700 -0.007 0.000 2.346 37 N HA 0.296 5.040 4.740 0.006 0.000 0.289 37 N C 0.992 176.504 175.510 0.003 0.000 1.027 37 N CA -0.305 52.745 53.050 0.001 0.000 0.864 37 N CB 2.018 40.508 38.487 0.005 0.000 1.370 37 N HN 0.025 nan 8.380 nan 0.000 0.481 38 G N 2.608 111.411 108.800 0.006 0.000 2.422 38 G HA2 -0.180 3.784 3.960 0.006 0.000 0.218 38 G HA3 -0.180 3.784 3.960 0.006 0.000 0.218 38 G C 1.269 176.176 174.900 0.013 0.000 1.140 38 G CA 0.415 45.520 45.100 0.008 0.000 0.775 38 G HN 0.507 nan 8.290 nan 0.000 0.545 39 L N 1.102 122.333 121.223 0.014 0.000 2.027 39 L HA 0.009 4.352 4.340 0.006 0.000 0.206 39 L C 2.235 179.114 176.870 0.016 0.000 1.074 39 L CA 2.339 57.187 54.840 0.014 0.000 0.745 39 L CB -0.696 41.371 42.059 0.013 0.000 0.898 39 L HN 0.202 nan 8.230 nan 0.000 0.433 40 D N -0.438 119.971 120.400 0.017 0.000 2.106 40 D HA -0.239 4.405 4.640 0.006 0.000 0.191 40 D C 2.140 178.458 176.300 0.030 0.000 0.997 40 D CA 1.755 55.769 54.000 0.022 0.000 0.834 40 D CB -0.157 40.655 40.800 0.019 0.000 0.956 40 D HN 0.433 nan 8.370 nan 0.000 0.448 41 A N -0.010 122.824 122.820 0.023 0.000 1.892 41 A HA -0.241 4.083 4.320 0.006 0.000 0.218 41 A C 2.251 179.855 177.584 0.034 0.000 1.188 41 A CA 2.610 54.663 52.037 0.026 0.000 0.631 41 A CB -0.859 18.148 19.000 0.010 0.000 0.822 41 A HN 0.380 nan 8.150 nan 0.000 0.447 42 M N -0.630 118.985 119.600 0.025 0.000 2.108 42 M HA -0.129 4.354 4.480 0.006 0.000 0.261 42 M C 1.732 178.048 176.300 0.027 0.000 1.066 42 M CA 1.733 57.047 55.300 0.023 0.000 1.107 42 M CB -0.309 32.300 32.600 0.016 0.000 1.356 42 M HN 0.215 nan 8.290 nan 0.000 0.406 43 K N 0.111 120.527 120.400 0.026 0.000 2.025 43 K HA -0.019 4.305 4.320 0.006 0.000 0.207 43 K C 2.100 178.722 176.600 0.037 0.000 1.049 43 K CA 1.497 57.797 56.287 0.021 0.000 0.933 43 K CB -1.257 31.252 32.500 0.016 0.000 0.714 43 K HN 0.415 nan 8.250 nan 0.000 0.438 44 L N 0.631 121.902 121.223 0.080 0.000 2.012 44 L HA -0.179 4.165 4.340 0.006 0.000 0.210 44 L C 2.448 179.436 176.870 0.196 0.000 1.073 44 L CA 1.167 56.117 54.840 0.183 0.000 0.748 44 L CB -0.529 41.648 42.059 0.195 0.000 0.891 44 L HN 0.062 nan 8.230 nan 0.000 0.431 45 I N -0.321 120.318 120.570 0.116 0.000 2.163 45 I HA -0.321 3.853 4.170 0.006 0.000 0.243 45 I C 2.485 178.646 176.117 0.073 0.000 1.085 45 I CA 1.571 62.928 61.300 0.095 0.000 1.347 45 I CB -0.331 37.702 38.000 0.055 0.000 1.044 45 I HN 0.297 nan 8.210 nan 0.000 0.408 46 E N 0.218 120.441 120.200 0.038 0.000 2.106 46 E HA -0.258 4.095 4.350 0.006 0.000 0.192 46 E C 2.105 178.692 176.600 -0.021 0.000 0.984 46 E CA 1.073 57.480 56.400 0.011 0.000 0.806 46 E CB -0.119 29.581 29.700 0.001 0.000 0.750 46 E HN 0.470 nan 8.360 nan 0.000 0.458 47 E N 0.088 120.251 120.200 -0.063 0.000 2.051 47 E HA -0.199 4.155 4.350 0.006 0.000 0.192 47 E C 1.311 177.763 176.600 -0.246 0.000 0.991 47 E CA 1.185 57.459 56.400 -0.209 0.000 0.799 47 E CB 0.043 29.526 29.700 -0.362 0.000 0.748 47 E HN 0.326 nan 8.360 nan 0.000 0.449 48 Y N -0.034 120.271 120.300 0.008 0.000 2.497 48 Y HA 0.189 4.740 4.550 0.003 0.000 0.265 48 Y C 0.031 175.938 175.900 0.013 0.000 1.111 48 Y CA 0.322 58.429 58.100 0.010 0.000 1.288 48 Y CB 0.117 38.583 38.460 0.010 0.000 1.082 48 Y HN 0.032 nan 8.280 nan 0.000 0.536 49 N N 0.478 119.262 118.700 0.140 0.000 2.669 49 N HA -0.168 4.575 4.740 0.006 0.000 0.266 49 N C -2.931 172.638 175.510 0.097 0.000 1.024 49 N CA 0.156 53.264 53.050 0.096 0.000 0.766 49 N CB -0.897 37.629 38.487 0.066 0.000 0.898 49 N HN 0.234 nan 8.380 nan 0.000 0.548 50 P HA 0.052 nan 4.420 nan 0.000 0.274 50 P C -0.053 177.282 177.300 0.058 0.000 1.246 50 P CA -0.175 62.966 63.100 0.069 0.000 0.795 50 P CB 0.712 32.439 31.700 0.045 0.000 1.006 51 N N -0.848 117.888 118.700 0.060 0.000 2.166 51 N HA -0.009 4.734 4.740 0.006 0.000 0.186 51 N C 0.084 175.627 175.510 0.054 0.000 1.019 51 N CA 0.749 53.835 53.050 0.060 0.000 0.856 51 N CB -0.002 38.529 38.487 0.073 0.000 0.993 51 N HN 0.162 nan 8.380 nan 0.000 0.426 52 V N 0.571 120.514 119.914 0.047 0.000 2.971 52 V HA 0.441 4.565 4.120 0.006 0.000 0.309 52 V C -0.670 175.425 176.094 0.001 0.000 1.130 52 V CA -1.055 61.261 62.300 0.027 0.000 0.964 52 V CB 2.160 33.999 31.823 0.026 0.000 1.029 52 V HN -0.061 nan 8.190 nan 0.000 0.427 53 V N 1.565 121.474 119.914 -0.009 0.000 2.823 53 V HA 0.737 4.861 4.120 0.006 0.000 0.312 53 V C -0.744 175.323 176.094 -0.046 0.000 1.072 53 V CA -0.739 61.546 62.300 -0.025 0.000 0.937 53 V CB 2.038 33.856 31.823 -0.009 0.000 1.013 53 V HN 0.694 nan 8.190 nan 0.000 0.430 54 I N 4.406 124.935 120.570 -0.067 0.000 2.378 54 I HA 0.538 4.712 4.170 0.006 0.000 0.291 54 I C -1.257 174.814 176.117 -0.077 0.000 0.992 54 I CA -0.594 60.655 61.300 -0.085 0.000 1.154 54 I CB 1.779 39.710 38.000 -0.116 0.000 1.315 54 I HN 0.362 nan 8.210 nan 0.000 0.448 55 L N 5.649 126.824 121.223 -0.080 0.000 2.406 55 L HA 0.419 4.763 4.340 0.006 0.000 0.272 55 L C -0.245 176.559 176.870 -0.110 0.000 0.980 55 L CA -0.394 54.403 54.840 -0.072 0.000 0.831 55 L CB 1.468 43.503 42.059 -0.040 0.000 1.253 55 L HN 0.467 nan 8.230 nan 0.000 0.406 56 D N 1.710 122.038 120.400 -0.120 0.000 2.360 56 D HA 0.238 4.881 4.640 0.006 0.000 0.242 56 D C 1.118 177.332 176.300 -0.142 0.000 1.184 56 D CA 0.101 53.998 54.000 -0.172 0.000 0.930 56 D CB 1.045 41.747 40.800 -0.163 0.000 1.161 56 D HN 0.433 nan 8.370 nan 0.000 0.447 57 I N 0.082 120.529 120.570 -0.204 0.000 2.272 57 I HA -0.017 4.156 4.170 0.006 0.000 0.235 57 I C 1.046 177.147 176.117 -0.028 0.000 1.071 57 I CA 0.286 61.532 61.300 -0.089 0.000 1.374 57 I CB -0.167 37.774 38.000 -0.098 0.000 1.121 57 I HN 0.435 nan 8.210 nan 0.000 0.420 58 E N 2.562 122.721 120.200 -0.067 0.000 1.996 58 E HA 0.335 4.689 4.350 0.006 0.000 0.280 58 E C -0.814 175.793 176.600 0.012 0.000 1.092 58 E CA -0.007 56.431 56.400 0.064 0.000 0.862 58 E CB 0.372 30.193 29.700 0.202 0.000 1.066 58 E HN 0.197 nan 8.360 nan 0.000 0.396 59 M N 4.729 124.343 119.600 0.024 0.000 2.593 59 M HA 0.452 4.935 4.480 0.006 0.000 0.290 59 M C -2.385 173.929 176.300 0.023 0.000 1.244 59 M CA -2.247 53.058 55.300 0.008 0.000 0.857 59 M CB 2.300 34.895 32.600 -0.008 0.000 1.738 59 M HN 0.334 nan 8.290 nan 0.000 0.461 60 P HA 0.261 nan 4.420 nan 0.000 0.274 60 P C 0.544 177.855 177.300 0.019 0.000 1.246 60 P CA 0.555 63.667 63.100 0.020 0.000 0.795 60 P CB 0.799 32.508 31.700 0.015 0.000 1.006 61 G N 0.669 109.481 108.800 0.020 0.000 5.045 61 G HA2 -0.255 3.709 3.960 0.006 0.000 0.229 61 G HA3 -0.255 3.709 3.960 0.006 0.000 0.229 61 G C -0.124 174.789 174.900 0.021 0.000 1.440 61 G CA 0.460 45.571 45.100 0.018 0.000 0.936 61 G HN 0.591 nan 8.290 nan 0.000 0.690 62 M N 1.532 121.146 119.600 0.023 0.000 2.371 62 M HA 0.478 4.961 4.480 0.006 0.000 0.287 62 M C 0.386 176.705 176.300 0.032 0.000 1.149 62 M CA -0.058 55.258 55.300 0.027 0.000 0.929 62 M CB 2.579 35.192 32.600 0.022 0.000 1.683 62 M HN 0.670 nan 8.290 nan 0.000 0.470 63 T N -0.719 113.864 114.554 0.048 0.000 2.813 63 T HA 0.294 4.648 4.350 0.006 0.000 0.297 63 T C 1.274 176.002 174.700 0.045 0.000 1.036 63 T CA 0.002 62.137 62.100 0.060 0.000 1.044 63 T CB 1.057 69.988 68.868 0.106 0.000 0.993 63 T HN 0.851 nan 8.240 nan 0.000 0.535 64 G N 0.182 109.003 108.800 0.035 0.000 2.450 64 G HA2 -0.091 3.872 3.960 0.006 0.000 0.220 64 G HA3 -0.091 3.872 3.960 0.006 0.000 0.220 64 G C 1.387 176.316 174.900 0.049 0.000 1.130 64 G CA 0.633 45.747 45.100 0.023 0.000 0.760 64 G HN 0.712 nan 8.290 nan 0.000 0.557 65 L N -0.106 121.169 121.223 0.086 0.000 2.056 65 L HA -0.009 4.334 4.340 0.006 0.000 0.207 65 L C 2.858 179.764 176.870 0.060 0.000 1.078 65 L CA 1.147 56.044 54.840 0.095 0.000 0.749 65 L CB -0.405 41.742 42.059 0.146 0.000 0.901 65 L HN 0.259 nan 8.230 nan 0.000 0.433 66 E N -0.298 119.935 120.200 0.055 0.000 2.110 66 E HA -0.185 4.169 4.350 0.006 0.000 0.193 66 E C 2.273 178.886 176.600 0.022 0.000 0.988 66 E CA 1.247 57.668 56.400 0.034 0.000 0.804 66 E CB -0.091 29.630 29.700 0.035 0.000 0.745 66 E HN 0.251 nan 8.360 nan 0.000 0.458 67 V N 1.492 121.420 119.914 0.023 0.000 2.295 67 V HA -0.250 3.874 4.120 0.006 0.000 0.246 67 V C 2.324 178.425 176.094 0.011 0.000 1.049 67 V CA 1.573 63.882 62.300 0.015 0.000 1.024 67 V CB -0.476 31.355 31.823 0.014 0.000 0.648 67 V HN 0.246 nan 8.190 nan 0.000 0.447 68 L N 1.290 122.523 121.223 0.017 0.000 2.012 68 L HA -0.152 4.191 4.340 0.006 0.000 0.210 68 L C 2.443 179.313 176.870 -0.000 0.000 1.073 68 L CA 2.597 57.446 54.840 0.014 0.000 0.748 68 L CB -1.063 41.014 42.059 0.030 0.000 0.891 68 L HN 0.209 nan 8.230 nan 0.000 0.431 69 A N -0.921 121.900 122.820 0.002 0.000 1.940 69 A HA -0.287 4.036 4.320 0.006 0.000 0.219 69 A C 2.359 179.926 177.584 -0.029 0.000 1.176 69 A CA 1.983 54.012 52.037 -0.014 0.000 0.631 69 A CB -0.778 18.219 19.000 -0.006 0.000 0.814 69 A HN 0.680 nan 8.150 nan 0.000 0.446 70 E N -0.432 119.757 120.200 -0.018 0.000 2.107 70 E HA -0.099 4.254 4.350 0.006 0.000 0.191 70 E C 1.854 178.433 176.600 -0.035 0.000 0.982 70 E CA 0.830 57.215 56.400 -0.024 0.000 0.809 70 E CB -0.179 29.515 29.700 -0.009 0.000 0.756 70 E HN 0.674 nan 8.360 nan 0.000 0.459 71 I N 0.817 121.372 120.570 -0.025 0.000 2.264 71 I HA -0.292 3.882 4.170 0.006 0.000 0.248 71 I C 2.482 178.563 176.117 -0.060 0.000 1.111 71 I CA 0.872 62.158 61.300 -0.024 0.000 1.382 71 I CB -0.160 37.837 38.000 -0.005 0.000 1.060 71 I HN 0.061 nan 8.210 nan 0.000 0.418 72 R N 0.834 121.287 120.500 -0.080 0.000 2.075 72 R HA -0.037 4.306 4.340 0.006 0.000 0.226 72 R C 2.155 178.276 176.300 -0.298 0.000 1.114 72 R CA 0.826 56.839 56.100 -0.145 0.000 0.972 72 R CB -0.618 29.625 30.300 -0.095 0.000 0.869 72 R HN 0.301 nan 8.270 nan 0.000 0.437 73 K N 1.272 121.549 120.400 -0.206 0.000 2.113 73 K HA -0.148 4.176 4.320 0.006 0.000 0.208 73 K C 1.655 178.096 176.600 -0.264 0.000 1.047 73 K CA 1.337 57.495 56.287 -0.216 0.000 0.928 73 K CB -0.100 32.342 32.500 -0.096 0.000 0.716 73 K HN 0.238 nan 8.250 nan 0.000 0.446 74 K N -0.191 120.107 120.400 -0.170 0.000 2.404 74 K HA 0.028 4.351 4.320 0.006 0.000 0.194 74 K C -0.454 176.153 176.600 0.011 0.000 1.023 74 K CA -0.075 56.178 56.287 -0.057 0.000 1.094 74 K CB 0.132 32.625 32.500 -0.012 0.000 0.841 74 K HN 0.197 nan 8.250 nan 0.000 0.523 75 H N 0.186 119.262 119.070 0.010 0.000 2.791 75 H HA -0.171 4.389 4.556 0.006 0.000 0.302 75 H C -0.347 174.989 175.328 0.012 0.000 1.198 75 H CA 0.571 56.625 56.048 0.010 0.000 1.145 75 H CB -2.234 27.533 29.762 0.008 0.000 1.385 75 H HN 0.207 nan 8.280 nan 0.000 0.409 76 L N 0.777 122.043 121.223 0.071 0.000 2.426 76 L HA 0.047 4.391 4.340 0.006 0.000 0.271 76 L C 1.451 178.357 176.870 0.059 0.000 1.169 76 L CA 0.079 54.955 54.840 0.059 0.000 0.836 76 L CB 0.324 42.404 42.059 0.035 0.000 1.112 76 L HN 0.086 nan 8.230 nan 0.000 0.465 77 N N 4.257 122.990 118.700 0.055 0.000 2.971 77 N HA 0.294 5.037 4.740 0.006 0.000 0.294 77 N C -1.057 174.480 175.510 0.045 0.000 1.210 77 N CA 0.188 53.267 53.050 0.050 0.000 1.157 77 N CB -0.389 38.124 38.487 0.044 0.000 1.450 77 N HN 0.389 nan 8.380 nan 0.000 0.527 78 I N 1.643 122.238 120.570 0.042 0.000 2.571 78 I HA 0.222 4.395 4.170 0.006 0.000 0.289 78 I C -0.377 175.761 176.117 0.035 0.000 1.115 78 I CA -1.127 60.196 61.300 0.039 0.000 1.045 78 I CB 1.819 39.840 38.000 0.034 0.000 1.238 78 I HN -0.097 nan 8.210 nan 0.000 0.424 79 K N 5.157 125.579 120.400 0.036 0.000 2.298 79 K HA 0.524 4.847 4.320 0.006 0.000 0.280 79 K C -0.624 175.990 176.600 0.024 0.000 1.032 79 K CA -0.482 55.825 56.287 0.034 0.000 0.958 79 K CB 1.964 34.489 32.500 0.040 0.000 0.978 79 K HN 0.305 nan 8.250 nan 0.000 0.472 80 V N 4.749 124.677 119.914 0.024 0.000 2.483 80 V HA 0.426 4.549 4.120 0.006 0.000 0.297 80 V C -0.157 175.948 176.094 0.018 0.000 1.027 80 V CA -0.827 61.483 62.300 0.016 0.000 0.855 80 V CB 1.469 33.304 31.823 0.020 0.000 0.995 80 V HN 0.569 nan 8.190 nan 0.000 0.424 81 I N 5.477 126.044 120.570 -0.005 0.000 2.389 81 I HA 0.457 4.630 4.170 0.006 0.000 0.288 81 I C -0.231 175.859 176.117 -0.045 0.000 0.999 81 I CA -0.316 60.976 61.300 -0.014 0.000 1.129 81 I CB 1.663 39.639 38.000 -0.039 0.000 1.288 81 I HN 0.399 nan 8.210 nan 0.000 0.444 82 I N 6.685 127.228 120.570 -0.045 0.000 2.428 82 I HA 0.333 4.507 4.170 0.006 0.000 0.289 82 I C -0.447 175.504 176.117 -0.276 0.000 1.019 82 I CA -0.556 60.662 61.300 -0.135 0.000 1.351 82 I CB 1.495 39.446 38.000 -0.082 0.000 1.412 82 I HN 0.197 nan 8.210 nan 0.000 0.513 83 V N 5.154 124.899 119.914 -0.281 0.000 2.447 83 V HA 0.435 4.558 4.120 0.006 0.000 0.292 83 V C -0.179 175.714 176.094 -0.336 0.000 1.021 83 V CA -0.307 61.818 62.300 -0.292 0.000 0.850 83 V CB 1.899 33.602 31.823 -0.200 0.000 1.005 83 V HN 0.866 nan 8.190 nan 0.000 0.426 84 T N 1.691 116.005 114.554 -0.400 0.000 2.868 84 T HA 0.360 4.714 4.350 0.006 0.000 0.306 84 T C 1.052 175.539 174.700 -0.354 0.000 1.224 84 T CA 0.415 62.243 62.100 -0.453 0.000 1.012 84 T CB 2.051 70.586 68.868 -0.554 0.000 1.221 84 T HN 0.818 nan 8.240 nan 0.000 0.499 85 T N 0.460 114.773 114.554 -0.402 0.000 3.055 85 T HA 0.235 4.589 4.350 0.006 0.000 0.265 85 T C 0.794 175.490 174.700 -0.006 0.000 1.111 85 T CA 0.342 62.326 62.100 -0.192 0.000 1.118 85 T CB -0.667 68.121 68.868 -0.132 0.000 0.909 85 T HN 0.528 nan 8.240 nan 0.000 0.501 86 F N 2.195 122.081 119.950 -0.107 0.000 2.502 86 F HA 0.283 4.813 4.527 0.006 0.000 0.371 86 F C 1.639 177.489 175.800 0.082 0.000 1.083 86 F CA -1.247 56.715 58.000 -0.063 0.000 1.174 86 F CB 0.743 39.567 39.000 -0.294 0.000 1.096 86 F HN -0.116 nan 8.300 nan 0.000 0.545 87 K N 2.763 123.329 120.400 0.278 0.000 2.305 87 K HA 0.011 4.334 4.320 0.006 0.000 0.199 87 K C 0.666 177.392 176.600 0.210 0.000 1.047 87 K CA 0.147 56.552 56.287 0.196 0.000 0.976 87 K CB -0.066 32.502 32.500 0.113 0.000 0.765 87 K HN 0.561 nan 8.250 nan 0.000 0.474 88 R N 2.207 122.859 120.500 0.252 0.000 2.474 88 R HA -0.100 4.244 4.340 0.006 0.000 0.290 88 R C -1.337 175.112 176.300 0.248 0.000 0.918 88 R CA -0.450 55.793 56.100 0.239 0.000 1.130 88 R CB 0.312 30.791 30.300 0.298 0.000 0.881 88 R HN 0.033 nan 8.270 nan 0.000 0.416 89 P HA -0.179 nan 4.420 nan 0.000 0.216 89 P C 1.060 178.415 177.300 0.091 0.000 1.150 89 P CA 1.730 64.897 63.100 0.111 0.000 0.837 89 P CB 0.081 31.815 31.700 0.057 0.000 0.786 90 G N -0.758 108.043 108.800 0.000 0.000 2.440 90 G HA2 -0.273 3.690 3.960 0.006 0.000 0.218 90 G HA3 -0.273 3.690 3.960 0.006 0.000 0.218 90 G C 1.376 176.216 174.900 -0.100 0.000 1.154 90 G CA 0.621 45.648 45.100 -0.120 0.000 0.767 90 G HN 0.220 nan 8.290 nan 0.000 0.552 91 Y N -0.826 119.545 120.300 0.117 0.000 2.263 91 Y HA 0.093 4.647 4.550 0.006 0.000 0.292 91 Y C 2.326 178.299 175.900 0.121 0.000 1.130 91 Y CA 0.754 58.970 58.100 0.194 0.000 1.179 91 Y CB -0.539 38.147 38.460 0.376 0.000 0.998 91 Y HN 0.214 nan 8.280 nan 0.000 0.532 92 F N 1.303 121.222 119.950 -0.052 0.000 2.146 92 F HA -0.131 4.400 4.527 0.006 0.000 0.298 92 F C 1.902 177.544 175.800 -0.263 0.000 1.096 92 F CA 1.535 59.209 58.000 -0.543 0.000 1.275 92 F CB -0.398 38.258 39.000 -0.573 0.000 1.008 92 F HN 0.059 nan 8.300 nan 0.000 0.480 93 E N 0.059 120.124 120.200 -0.225 0.000 2.110 93 E HA -0.213 4.141 4.350 0.006 0.000 0.193 93 E C 2.144 178.615 176.600 -0.215 0.000 0.988 93 E CA 1.278 57.516 56.400 -0.269 0.000 0.804 93 E CB -0.199 29.433 29.700 -0.114 0.000 0.745 93 E HN 0.393 nan 8.360 nan 0.000 0.458 94 K N 0.416 120.749 120.400 -0.111 0.000 2.097 94 K HA -0.083 4.241 4.320 0.006 0.000 0.205 94 K C 2.155 178.728 176.600 -0.044 0.000 1.050 94 K CA 0.957 57.213 56.287 -0.052 0.000 0.938 94 K CB -0.060 32.446 32.500 0.009 0.000 0.718 94 K HN 0.064 nan 8.250 nan 0.000 0.442 95 A N 0.649 123.443 122.820 -0.044 0.000 1.898 95 A HA -0.105 4.219 4.320 0.006 0.000 0.216 95 A C 2.265 179.775 177.584 -0.124 0.000 1.181 95 A CA 1.268 53.304 52.037 -0.000 0.000 0.620 95 A CB -0.477 18.620 19.000 0.162 0.000 0.819 95 A HN 0.071 nan 8.150 nan 0.000 0.442 96 V N -0.813 118.907 119.914 -0.323 0.000 2.307 96 V HA -0.188 3.935 4.120 0.006 0.000 0.245 96 V C 2.491 178.481 176.094 -0.173 0.000 1.045 96 V CA 1.804 63.910 62.300 -0.323 0.000 1.024 96 V CB -0.612 30.885 31.823 -0.543 0.000 0.651 96 V HN 0.393 nan 8.190 nan 0.000 0.449 97 V N 0.710 120.531 119.914 -0.155 0.000 2.490 97 V HA -0.195 3.929 4.120 0.006 0.000 0.250 97 V C 1.810 177.867 176.094 -0.062 0.000 1.061 97 V CA 2.048 64.291 62.300 -0.094 0.000 1.064 97 V CB -0.591 31.183 31.823 -0.081 0.000 0.670 97 V HN 0.625 nan 8.190 nan 0.000 0.461 98 N N 0.477 119.144 118.700 -0.055 0.000 2.370 98 N HA 0.004 4.748 4.740 0.006 0.000 0.198 98 N C 0.424 175.920 175.510 -0.024 0.000 1.156 98 N CA 0.870 53.901 53.050 -0.031 0.000 0.839 98 N CB -0.111 38.368 38.487 -0.013 0.000 0.989 98 N HN 0.629 nan 8.380 nan 0.000 0.468 99 D N 0.144 120.525 120.400 -0.032 0.000 2.746 99 D HA -0.172 4.471 4.640 0.006 0.000 0.236 99 D C -0.369 175.932 176.300 0.003 0.000 1.129 99 D CA 0.201 54.191 54.000 -0.016 0.000 0.691 99 D CB -1.312 39.484 40.800 -0.007 0.000 1.077 99 D HN -0.044 nan 8.370 nan 0.000 0.432 100 V N 0.718 120.637 119.914 0.008 0.000 2.872 100 V HA 0.029 4.152 4.120 0.006 0.000 0.307 100 V C 1.421 177.546 176.094 0.052 0.000 1.072 100 V CA 0.684 63.011 62.300 0.046 0.000 1.148 100 V CB 1.112 32.994 31.823 0.097 0.000 0.954 100 V HN 0.236 nan 8.190 nan 0.000 0.490 101 D N 3.937 124.371 120.400 0.056 0.000 2.183 101 D HA 0.187 4.830 4.640 0.006 0.000 0.205 101 D C 0.371 176.719 176.300 0.080 0.000 0.962 101 D CA 1.432 55.466 54.000 0.057 0.000 0.849 101 D CB 0.526 41.354 40.800 0.046 0.000 0.978 101 D HN 0.686 nan 8.370 nan 0.000 0.488 102 A N -0.286 122.593 122.820 0.099 0.000 2.574 102 A HA 0.472 4.796 4.320 0.006 0.000 0.297 102 A C -2.031 175.675 177.584 0.203 0.000 1.062 102 A CA -0.607 51.513 52.037 0.138 0.000 0.686 102 A CB 1.447 20.497 19.000 0.084 0.000 1.285 102 A HN 0.068 nan 8.150 nan 0.000 0.403 103 Y N 1.730 122.109 120.300 0.131 0.000 2.328 103 Y HA 0.581 5.134 4.550 0.005 0.000 0.333 103 Y C -1.040 174.906 175.900 0.076 0.000 0.958 103 Y CA -0.460 57.734 58.100 0.156 0.000 1.167 103 Y CB 1.645 40.334 38.460 0.380 0.000 1.151 103 Y HN 0.510 nan 8.280 nan 0.000 0.470 104 V N 7.462 127.273 119.914 -0.171 0.000 2.444 104 V HA 0.306 4.430 4.120 0.006 0.000 0.294 104 V C -0.580 175.383 176.094 -0.218 0.000 1.022 104 V CA -0.907 61.319 62.300 -0.123 0.000 0.850 104 V CB 1.373 33.135 31.823 -0.101 0.000 0.992 104 V HN 0.556 nan 8.190 nan 0.000 0.426 105 L N 4.762 125.914 121.223 -0.119 0.000 2.417 105 L HA 0.365 4.709 4.340 0.006 0.000 0.268 105 L C 1.385 178.188 176.870 -0.112 0.000 1.158 105 L CA 0.362 55.133 54.840 -0.115 0.000 0.819 105 L CB 0.754 42.789 42.059 -0.039 0.000 1.112 105 L HN 0.566 nan 8.230 nan 0.000 0.458 106 K N 1.588 121.916 120.400 -0.122 0.000 2.589 106 K HA -0.043 4.280 4.320 0.006 0.000 0.192 106 K C 1.015 177.573 176.600 -0.071 0.000 1.029 106 K CA 0.350 56.574 56.287 -0.104 0.000 1.031 106 K CB 0.122 32.551 32.500 -0.119 0.000 0.821 106 K HN 0.569 nan 8.250 nan 0.000 0.502 107 E N 0.691 120.858 120.200 -0.055 0.000 2.333 107 E HA -0.091 4.263 4.350 0.006 0.000 0.198 107 E C 0.299 176.873 176.600 -0.043 0.000 1.007 107 E CA 0.638 57.014 56.400 -0.040 0.000 0.845 107 E CB 0.295 29.977 29.700 -0.029 0.000 0.766 107 E HN 0.155 nan 8.360 nan 0.000 0.507 108 R N 0.910 121.377 120.500 -0.054 0.000 2.500 108 R HA 0.195 4.538 4.340 0.006 0.000 0.277 108 R C 0.385 176.645 176.300 -0.066 0.000 1.026 108 R CA -0.202 55.864 56.100 -0.056 0.000 1.058 108 R CB 1.310 31.575 30.300 -0.060 0.000 1.078 108 R HN 0.023 nan 8.270 nan 0.000 0.509 109 S N 0.425 116.083 115.700 -0.071 0.000 2.645 109 S HA 0.213 4.686 4.470 0.006 0.000 0.266 109 S C 1.679 176.212 174.600 -0.112 0.000 1.258 109 S CA -0.716 57.432 58.200 -0.086 0.000 0.990 109 S CB 0.572 63.715 63.200 -0.094 0.000 0.967 109 S HN 0.570 nan 8.310 nan 0.000 0.556 110 I N 0.872 121.365 120.570 -0.127 0.000 2.286 110 I HA -0.175 3.999 4.170 0.006 0.000 0.248 110 I C 2.476 178.452 176.117 -0.236 0.000 1.115 110 I CA 1.445 62.657 61.300 -0.146 0.000 1.392 110 I CB -0.555 37.398 38.000 -0.077 0.000 1.065 110 I HN 0.694 nan 8.210 nan 0.000 0.418 111 E N 1.032 121.003 120.200 -0.382 0.000 2.049 111 E HA -0.258 4.095 4.350 0.006 0.000 0.198 111 E C 2.045 178.548 176.600 -0.163 0.000 1.007 111 E CA 1.527 57.696 56.400 -0.387 0.000 0.809 111 E CB -0.192 29.306 29.700 -0.337 0.000 0.749 111 E HN 0.484 nan 8.360 nan 0.000 0.450 112 E N -0.003 120.124 120.200 -0.121 0.000 2.110 112 E HA -0.179 4.174 4.350 0.006 0.000 0.193 112 E C 2.071 178.635 176.600 -0.060 0.000 0.988 112 E CA 0.818 57.176 56.400 -0.069 0.000 0.804 112 E CB -0.145 29.520 29.700 -0.059 0.000 0.745 112 E HN 0.121 nan 8.360 nan 0.000 0.458 113 L N 0.735 121.907 121.223 -0.084 0.000 2.046 113 L HA -0.162 4.182 4.340 0.006 0.000 0.208 113 L C 2.184 179.009 176.870 -0.075 0.000 1.077 113 L CA 1.421 56.210 54.840 -0.085 0.000 0.747 113 L CB -0.366 41.626 42.059 -0.112 0.000 0.896 113 L HN -0.061 nan 8.230 nan 0.000 0.432 114 V N 0.125 119.999 119.914 -0.066 0.000 2.287 114 V HA -0.305 3.819 4.120 0.006 0.000 0.248 114 V C 2.563 178.713 176.094 0.094 0.000 1.053 114 V CA 2.157 64.470 62.300 0.021 0.000 1.027 114 V CB -0.710 31.190 31.823 0.128 0.000 0.646 114 V HN 0.535 nan 8.190 nan 0.000 0.447 115 E N -0.179 120.049 120.200 0.048 0.000 2.097 115 E HA -0.231 4.123 4.350 0.006 0.000 0.196 115 E C 2.263 178.893 176.600 0.050 0.000 1.000 115 E CA 1.937 58.368 56.400 0.051 0.000 0.804 115 E CB -0.358 29.354 29.700 0.020 0.000 0.740 115 E HN 0.601 nan 8.360 nan 0.000 0.454 116 T N 1.396 115.965 114.554 0.025 0.000 2.746 116 T HA -0.130 4.223 4.350 0.006 0.000 0.267 116 T C 2.009 176.732 174.700 0.038 0.000 1.039 116 T CA 0.966 63.081 62.100 0.024 0.000 1.142 116 T CB -0.208 68.663 68.868 0.005 0.000 0.866 116 T HN 0.112 nan 8.240 nan 0.000 0.444 117 I N 1.608 122.197 120.570 0.032 0.000 2.163 117 I HA -0.215 3.958 4.170 0.006 0.000 0.243 117 I C 2.476 178.677 176.117 0.141 0.000 1.085 117 I CA 0.991 62.324 61.300 0.054 0.000 1.347 117 I CB -0.436 37.545 38.000 -0.031 0.000 1.044 117 I HN 0.175 nan 8.210 nan 0.000 0.408 118 N N 1.134 119.946 118.700 0.186 0.000 2.069 118 N HA -0.168 4.575 4.740 0.006 0.000 0.191 118 N C 1.746 177.309 175.510 0.088 0.000 1.031 118 N CA 1.228 54.370 53.050 0.153 0.000 0.852 118 N CB -0.282 38.283 38.487 0.130 0.000 1.018 118 N HN 0.365 nan 8.380 nan 0.000 0.423 119 K N 0.733 121.175 120.400 0.070 0.000 2.026 119 K HA -0.023 4.301 4.320 0.006 0.000 0.208 119 K C 2.160 178.792 176.600 0.052 0.000 1.048 119 K CA 0.657 56.975 56.287 0.052 0.000 0.929 119 K CB -0.814 31.713 32.500 0.044 0.000 0.713 119 K HN 0.046 nan 8.250 nan 0.000 0.439 120 V N 2.465 122.413 119.914 0.057 0.000 2.343 120 V HA -0.219 3.905 4.120 0.006 0.000 0.247 120 V C 2.130 178.259 176.094 0.057 0.000 1.051 120 V CA 1.655 63.988 62.300 0.054 0.000 1.036 120 V CB -0.580 31.274 31.823 0.051 0.000 0.654 120 V HN 0.458 nan 8.190 nan 0.000 0.451 121 N N -0.165 118.578 118.700 0.072 0.000 2.521 121 N HA -0.021 4.722 4.740 0.006 0.000 0.188 121 N C 0.626 176.167 175.510 0.053 0.000 1.146 121 N CA -0.005 53.088 53.050 0.072 0.000 0.893 121 N CB 0.142 38.693 38.487 0.107 0.000 0.975 121 N HN 0.648 nan 8.380 nan 0.000 0.451 122 N N 0.000 118.727 118.700 0.046 0.000 1.763 122 N HA 0.000 4.744 4.740 0.006 0.000 0.220 122 N CA 0.000 53.069 53.050 0.032 0.000 0.885 122 N CB 0.000 38.504 38.487 0.029 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667