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 2p7p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPXXXXX DATA SEQUENCE XXEGRSIYFY DFDNHLFELH AGTLEERLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 I N 1.337 121.897 120.570 -0.017 0.000 2.347 2 I HA 0.095 4.264 4.170 -0.001 0.000 0.294 2 I C 1.016 177.123 176.117 -0.016 0.000 1.090 2 I CA 0.142 61.429 61.300 -0.020 0.000 1.314 2 I CB 1.200 39.182 38.000 -0.030 0.000 1.423 2 I HN 0.714 nan 8.210 nan 0.000 0.503 3 S N 4.324 120.018 115.700 -0.009 0.000 2.400 3 S HA -0.016 4.453 4.470 -0.001 0.000 0.232 3 S C 0.903 175.500 174.600 -0.005 0.000 1.025 3 S CA 1.078 59.276 58.200 -0.003 0.000 0.993 3 S CB -0.045 63.157 63.200 0.005 0.000 0.808 3 S HN 1.000 nan 8.310 nan 0.000 0.478 4 G N -0.212 108.581 108.800 -0.011 0.000 2.350 4 G HA2 0.287 4.246 3.960 -0.001 0.000 0.276 4 G HA3 0.287 4.246 3.960 -0.001 0.000 0.276 4 G C -1.842 173.045 174.900 -0.022 0.000 1.313 4 G CA -0.952 44.140 45.100 -0.014 0.000 0.903 4 G HN 0.184 nan 8.290 nan 0.000 0.490 5 L N 1.099 122.309 121.223 -0.023 0.000 2.380 5 L HA 0.651 4.991 4.340 -0.001 0.000 0.273 5 L C 1.668 178.539 176.870 0.001 0.000 1.138 5 L CA 1.182 55.998 54.840 -0.040 0.000 0.832 5 L CB 1.579 43.611 42.059 -0.045 0.000 1.124 5 L HN 0.804 nan 8.230 nan 0.000 0.454 6 S N 3.781 119.457 115.700 -0.040 0.000 2.384 6 S HA 0.174 4.643 4.470 -0.001 0.000 0.217 6 S C 0.225 174.899 174.600 0.123 0.000 1.041 6 S CA 0.648 58.892 58.200 0.073 0.000 0.948 6 S CB -0.088 63.125 63.200 0.022 0.000 0.872 6 S HN 0.896 nan 8.310 nan 0.000 0.512 7 H N -1.562 117.390 119.070 -0.198 0.000 2.887 7 H HA 0.487 5.042 4.556 -0.001 0.000 0.290 7 H C -1.757 173.375 175.328 -0.326 0.000 1.429 7 H CA -0.956 54.868 56.048 -0.375 0.000 1.137 7 H CB 0.212 29.308 29.762 -1.110 0.000 1.824 7 H HN 0.293 nan 8.280 nan 0.000 0.520 8 I N 1.433 121.902 120.570 -0.169 0.000 2.534 8 I HA 0.261 4.431 4.170 -0.001 0.000 0.288 8 I C -0.724 175.351 176.117 -0.070 0.000 1.077 8 I CA -0.407 60.807 61.300 -0.143 0.000 1.051 8 I CB 2.346 40.284 38.000 -0.103 0.000 1.234 8 I HN 0.506 nan 8.210 nan 0.000 0.425 9 T N 7.019 121.542 114.554 -0.052 0.000 2.779 9 T HA 0.666 5.015 4.350 -0.001 0.000 0.280 9 T C -0.350 174.342 174.700 -0.015 0.000 0.987 9 T CA -0.434 61.661 62.100 -0.008 0.000 0.966 9 T CB 1.154 70.029 68.868 0.012 0.000 0.933 9 T HN 0.259 nan 8.240 nan 0.000 0.442 10 L N 3.726 124.967 121.223 0.029 0.000 2.346 10 L HA 0.619 4.958 4.340 -0.001 0.000 0.274 10 L C -0.528 176.437 176.870 0.159 0.000 1.007 10 L CA -1.296 53.546 54.840 0.002 0.000 0.818 10 L CB 1.620 43.623 42.059 -0.093 0.000 1.284 10 L HN 0.368 nan 8.230 nan 0.000 0.424 11 I N 3.520 124.233 120.570 0.237 0.000 2.359 11 I HA 0.530 4.699 4.170 -0.001 0.000 0.294 11 I C 0.048 176.338 176.117 0.289 0.000 0.987 11 I CA -0.545 60.891 61.300 0.226 0.000 1.225 11 I CB 1.632 39.730 38.000 0.163 0.000 1.366 11 I HN 0.338 nan 8.210 nan 0.000 0.466 12 V N 3.328 123.373 119.914 0.218 0.000 3.049 12 V HA 0.566 4.686 4.120 -0.001 0.000 0.309 12 V C 0.471 176.647 176.094 0.136 0.000 1.148 12 V CA -0.900 61.516 62.300 0.193 0.000 0.990 12 V CB 2.287 34.257 31.823 0.244 0.000 1.039 12 V HN 0.613 nan 8.190 nan 0.000 0.430 13 K N 0.685 121.149 120.400 0.107 0.000 2.062 13 K HA 0.115 4.435 4.320 -0.001 0.000 0.205 13 K C 0.643 177.289 176.600 0.077 0.000 1.051 13 K CA 1.692 58.024 56.287 0.076 0.000 0.941 13 K CB 0.021 32.552 32.500 0.052 0.000 0.719 13 K HN 0.913 nan 8.250 nan 0.000 0.440 14 D N 0.243 120.696 120.400 0.090 0.000 2.454 14 D HA 0.020 4.660 4.640 -0.001 0.000 0.247 14 D C 0.556 176.931 176.300 0.125 0.000 1.129 14 D CA -0.256 53.790 54.000 0.077 0.000 0.877 14 D CB 1.211 42.025 40.800 0.022 0.000 1.082 14 D HN -0.058 nan 8.370 nan 0.000 0.537 15 L N 5.207 126.510 121.223 0.134 0.000 2.046 15 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 15 L C 1.637 178.620 176.870 0.189 0.000 1.077 15 L CA 1.714 56.662 54.840 0.180 0.000 0.747 15 L CB -0.537 41.616 42.059 0.157 0.000 0.896 15 L HN 0.384 nan 8.230 nan 0.000 0.432 16 N N -0.039 118.740 118.700 0.133 0.000 2.069 16 N HA -0.208 4.532 4.740 -0.001 0.000 0.191 16 N C 1.782 177.373 175.510 0.135 0.000 1.031 16 N CA 1.602 54.726 53.050 0.124 0.000 0.852 16 N CB -0.237 38.294 38.487 0.073 0.000 1.018 16 N HN 0.460 nan 8.380 nan 0.000 0.423 17 K N 0.240 120.696 120.400 0.095 0.000 2.026 17 K HA -0.020 4.299 4.320 -0.001 0.000 0.208 17 K C 2.049 178.824 176.600 0.291 0.000 1.048 17 K CA 1.300 57.628 56.287 0.068 0.000 0.929 17 K CB -0.271 32.130 32.500 -0.165 0.000 0.713 17 K HN 0.157 nan 8.250 nan 0.000 0.439 18 T N 0.857 115.614 114.554 0.338 0.000 2.788 18 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 18 T C 1.904 176.824 174.700 0.367 0.000 1.044 18 T CA 1.704 64.063 62.100 0.431 0.000 1.139 18 T CB -0.335 68.738 68.868 0.342 0.000 0.867 18 T HN 0.276 nan 8.240 nan 0.000 0.454 19 T N 2.006 116.732 114.554 0.286 0.000 2.684 19 T HA -0.095 4.254 4.350 -0.001 0.000 0.267 19 T C 2.374 177.188 174.700 0.191 0.000 1.036 19 T CA 1.296 63.541 62.100 0.242 0.000 1.148 19 T CB -0.556 68.543 68.868 0.384 0.000 0.863 19 T HN 0.451 nan 8.240 nan 0.000 0.436 20 A N 0.843 123.800 122.820 0.228 0.000 1.933 20 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 20 A C 1.998 179.706 177.584 0.205 0.000 1.175 20 A CA 1.335 53.485 52.037 0.189 0.000 0.628 20 A CB -0.902 18.205 19.000 0.178 0.000 0.814 20 A HN 0.506 nan 8.150 nan 0.000 0.444 21 F N 0.766 120.810 119.950 0.157 0.000 2.075 21 F HA -0.149 4.377 4.527 -0.001 0.000 0.297 21 F C 1.869 177.685 175.800 0.027 0.000 1.113 21 F CA 1.875 59.946 58.000 0.119 0.000 1.218 21 F CB -0.407 38.702 39.000 0.182 0.000 0.984 21 F HN 0.135 nan 8.300 nan 0.000 0.472 22 L N -0.108 121.087 121.223 -0.047 0.000 2.131 22 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 22 L C 2.474 179.251 176.870 -0.155 0.000 1.092 22 L CA 1.419 56.147 54.840 -0.188 0.000 0.759 22 L CB -0.820 40.994 42.059 -0.407 0.000 0.903 22 L HN 0.301 nan 8.230 nan 0.000 0.435 23 Q N -0.429 119.318 119.800 -0.088 0.000 2.049 23 Q HA -0.127 4.213 4.340 -0.001 0.000 0.198 23 Q C 2.033 177.993 176.000 -0.067 0.000 0.971 23 Q CA 1.193 56.982 55.803 -0.022 0.000 0.833 23 Q CB -0.045 28.730 28.738 0.061 0.000 0.896 23 Q HN 0.466 nan 8.270 nan 0.000 0.434 24 N N 0.616 119.258 118.700 -0.096 0.000 2.106 24 N HA -0.090 4.649 4.740 -0.001 0.000 0.188 24 N C 1.751 177.120 175.510 -0.236 0.000 1.029 24 N CA 1.172 54.146 53.050 -0.127 0.000 0.848 24 N CB -0.049 38.387 38.487 -0.085 0.000 1.007 24 N HN 0.221 nan 8.380 nan 0.000 0.423 25 I N -0.930 119.377 120.570 -0.438 0.000 2.296 25 I HA -0.081 4.088 4.170 -0.001 0.000 0.242 25 I C 0.871 176.632 176.117 -0.593 0.000 1.087 25 I CA 0.861 61.772 61.300 -0.649 0.000 1.393 25 I CB -0.109 37.158 38.000 -1.222 0.000 1.093 25 I HN -0.045 nan 8.210 nan 0.000 0.421 26 F N 0.599 120.327 119.950 -0.370 0.000 2.727 26 F HA 0.213 4.739 4.527 -0.001 0.000 0.302 26 F C 0.687 176.363 175.800 -0.207 0.000 1.097 26 F CA -0.098 57.696 58.000 -0.342 0.000 1.330 26 F CB -0.291 38.383 39.000 -0.543 0.000 1.084 26 F HN 0.060 nan 8.300 nan 0.000 0.578 27 N N 0.597 119.288 118.700 -0.014 0.000 2.725 27 N HA -0.185 4.554 4.740 -0.001 0.000 0.249 27 N C 0.272 175.810 175.510 0.047 0.000 1.103 27 N CA 0.633 53.692 53.050 0.014 0.000 0.707 27 N CB -1.136 37.367 38.487 0.026 0.000 1.043 27 N HN 0.322 nan 8.380 nan 0.000 0.553 28 A N 0.650 123.490 122.820 0.034 0.000 2.555 28 A HA 0.075 4.394 4.320 -0.001 0.000 0.233 28 A C 0.765 178.484 177.584 0.224 0.000 1.060 28 A CA 0.471 52.555 52.037 0.079 0.000 0.759 28 A CB 0.332 19.259 19.000 -0.123 0.000 0.995 28 A HN 0.309 nan 8.150 nan 0.000 0.506 29 E N 1.888 122.268 120.200 0.300 0.000 2.183 29 E HA 0.183 4.532 4.350 -0.001 0.000 0.250 29 E C -0.313 176.453 176.600 0.276 0.000 0.901 29 E CA -0.302 56.249 56.400 0.251 0.000 0.741 29 E CB 0.409 30.198 29.700 0.149 0.000 1.182 29 E HN 0.780 nan 8.360 nan 0.000 0.425 30 E N 4.396 124.742 120.200 0.243 0.000 2.465 30 E HA -0.052 4.297 4.350 -0.001 0.000 0.260 30 E C 0.769 177.328 176.600 -0.069 0.000 0.980 30 E CA 0.377 56.678 56.400 -0.165 0.000 0.927 30 E CB 0.482 30.036 29.700 -0.243 0.000 0.934 30 E HN 0.715 nan 8.360 nan 0.000 0.459 31 I N 1.654 122.182 120.570 -0.070 0.000 4.557 31 I HA 0.348 4.517 4.170 -0.001 0.000 0.333 31 I C -0.717 175.442 176.117 0.069 0.000 1.332 31 I CA -0.606 60.706 61.300 0.020 0.000 1.240 31 I CB 0.559 38.595 38.000 0.061 0.000 1.312 31 I HN 0.412 nan 8.210 nan 0.000 0.457 32 Y N 0.873 121.062 120.300 -0.184 0.000 2.592 32 Y HA 0.688 5.237 4.550 -0.001 0.000 0.334 32 Y C -1.502 174.175 175.900 -0.372 0.000 1.136 32 Y CA -0.920 57.006 58.100 -0.290 0.000 1.042 32 Y CB 2.038 40.231 38.460 -0.444 0.000 1.325 32 Y HN 0.018 nan 8.280 nan 0.000 0.457 33 S N 3.040 118.123 115.700 -1.029 0.000 2.562 33 S HA 0.819 5.288 4.470 -0.001 0.000 0.274 33 S C -1.683 172.414 174.600 -0.838 0.000 1.160 33 S CA 0.092 57.867 58.200 -0.710 0.000 0.933 33 S CB 0.736 63.708 63.200 -0.381 0.000 1.100 33 S HN 1.244 nan 8.310 nan 0.000 0.468 34 S N 2.416 117.797 115.700 -0.531 0.000 2.656 34 S HA 1.021 5.490 4.470 -0.001 0.000 0.273 34 S C -0.015 174.512 174.600 -0.122 0.000 1.168 34 S CA -0.294 57.710 58.200 -0.327 0.000 0.817 34 S CB 0.880 63.929 63.200 -0.251 0.000 1.146 34 S HN 2.248 nan 8.310 nan 0.000 0.475 35 G N -0.238 108.538 108.800 -0.040 0.000 2.428 35 G HA2 0.360 4.319 3.960 -0.001 0.000 0.681 35 G HA3 0.360 4.319 3.960 -0.001 0.000 0.681 35 G C -1.875 173.046 174.900 0.034 0.000 1.340 35 G CA -0.173 44.937 45.100 0.017 0.000 0.915 35 G HN 1.189 nan 8.290 nan 0.000 0.645 36 D N -0.155 120.289 120.400 0.072 0.000 2.296 36 D HA 0.245 4.884 4.640 -0.001 0.000 0.224 36 D C 1.286 177.649 176.300 0.106 0.000 1.324 36 D CA 0.117 54.173 54.000 0.093 0.000 0.940 36 D CB 0.472 41.359 40.800 0.146 0.000 1.492 36 D HN 0.688 nan 8.370 nan 0.000 0.531 37 K N 0.528 120.970 120.400 0.069 0.000 2.113 37 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 37 K C 1.292 177.936 176.600 0.074 0.000 1.047 37 K CA 1.988 58.310 56.287 0.058 0.000 0.928 37 K CB -0.631 31.894 32.500 0.042 0.000 0.716 37 K HN 0.371 nan 8.250 nan 0.000 0.446 38 T N -2.294 112.315 114.554 0.091 0.000 3.072 38 T HA -0.074 4.275 4.350 -0.001 0.000 0.266 38 T C 1.021 175.841 174.700 0.200 0.000 1.127 38 T CA 0.303 62.467 62.100 0.106 0.000 1.107 38 T CB -0.178 68.737 68.868 0.078 0.000 0.910 38 T HN 0.291 nan 8.240 nan 0.000 0.513 39 F N 1.768 121.720 119.950 0.003 0.000 2.683 39 F HA 0.493 5.020 4.527 -0.001 0.000 0.306 39 F C 0.556 176.362 175.800 0.009 0.000 1.102 39 F CA -1.695 56.308 58.000 0.005 0.000 1.244 39 F CB -0.152 38.849 39.000 0.003 0.000 1.029 39 F HN 0.126 nan 8.300 nan 0.000 0.545 40 S N 1.469 117.168 115.700 -0.002 0.000 3.628 40 S HA -0.207 4.262 4.470 -0.001 0.000 0.373 40 S C -0.412 174.130 174.600 -0.097 0.000 0.968 40 S CA 0.624 58.782 58.200 -0.070 0.000 1.215 40 S CB -1.934 61.197 63.200 -0.116 0.000 0.912 40 S HN 0.352 nan 8.310 nan 0.000 0.495 41 L N 1.267 122.479 121.223 -0.018 0.000 2.372 41 L HA 0.396 4.735 4.340 -0.001 0.000 0.274 41 L C 0.495 177.387 176.870 0.036 0.000 0.988 41 L CA -0.512 54.331 54.840 0.006 0.000 0.833 41 L CB 1.917 44.015 42.059 0.065 0.000 1.236 41 L HN 0.139 nan 8.230 nan 0.000 0.410 42 S N 2.163 117.884 115.700 0.035 0.000 2.563 42 S HA 0.120 4.589 4.470 -0.001 0.000 0.284 42 S C 0.097 174.731 174.600 0.057 0.000 1.331 42 S CA -0.153 58.076 58.200 0.049 0.000 1.047 42 S CB 0.481 63.715 63.200 0.057 0.000 0.859 42 S HN 0.401 nan 8.310 nan 0.000 0.514 43 K N 2.032 122.466 120.400 0.057 0.000 2.144 43 K HA 0.398 4.717 4.320 -0.001 0.000 0.270 43 K C 0.146 176.791 176.600 0.075 0.000 1.005 43 K CA -0.395 55.920 56.287 0.047 0.000 0.932 43 K CB 0.811 33.335 32.500 0.041 0.000 1.021 43 K HN 0.791 nan 8.250 nan 0.000 0.462 44 E N 1.633 121.865 120.200 0.054 0.000 2.388 44 E HA 0.307 4.656 4.350 -0.001 0.000 0.280 44 E C -1.665 174.956 176.600 0.035 0.000 1.019 44 E CA -0.923 55.546 56.400 0.114 0.000 0.806 44 E CB 1.604 31.414 29.700 0.184 0.000 1.246 44 E HN 0.355 nan 8.360 nan 0.000 0.443 45 K N 1.953 122.437 120.400 0.140 0.000 2.443 45 K HA 0.523 4.842 4.320 -0.001 0.000 0.251 45 K C -1.201 175.595 176.600 0.327 0.000 0.972 45 K CA -0.790 55.492 56.287 -0.008 0.000 0.833 45 K CB 1.912 34.308 32.500 -0.174 0.000 1.317 45 K HN 0.375 nan 8.250 nan 0.000 0.441 46 F N 1.680 121.648 119.950 0.029 0.000 2.482 46 F HA 0.502 5.028 4.527 -0.001 0.000 0.331 46 F C -0.344 175.426 175.800 -0.050 0.000 1.115 46 F CA -1.097 57.038 58.000 0.226 0.000 0.955 46 F CB 1.154 40.393 39.000 0.397 0.000 1.136 46 F HN 0.283 nan 8.300 nan 0.000 0.452 47 F N 2.336 122.555 119.950 0.449 0.000 2.611 47 F HA 0.632 5.158 4.527 -0.001 0.000 0.324 47 F C -0.617 175.331 175.800 0.247 0.000 1.061 47 F CA -0.966 57.198 58.000 0.274 0.000 0.954 47 F CB 1.840 40.953 39.000 0.188 0.000 1.301 47 F HN 0.129 nan 8.300 nan 0.000 0.482 48 L N 2.934 124.381 121.223 0.372 0.000 2.356 48 L HA 0.606 4.946 4.340 -0.001 0.000 0.277 48 L C -1.164 175.815 176.870 0.182 0.000 0.996 48 L CA -0.474 54.510 54.840 0.240 0.000 0.822 48 L CB 1.843 43.995 42.059 0.155 0.000 1.256 48 L HN 0.489 nan 8.230 nan 0.000 0.413 49 I N 3.548 124.199 120.570 0.135 0.000 2.500 49 I HA 0.338 4.507 4.170 -0.001 0.000 0.286 49 I C 0.554 176.720 176.117 0.082 0.000 1.063 49 I CA -0.612 60.712 61.300 0.040 0.000 1.062 49 I CB 1.931 39.847 38.000 -0.141 0.000 1.223 49 I HN 0.791 nan 8.210 nan 0.000 0.435 50 A N 4.678 127.543 122.820 0.074 0.000 2.511 50 A HA -0.086 4.234 4.320 -0.001 0.000 0.297 50 A C 1.500 179.150 177.584 0.110 0.000 1.476 50 A CA 1.128 53.223 52.037 0.096 0.000 0.757 50 A CB -1.764 17.311 19.000 0.125 0.000 1.072 50 A HN 1.921 nan 8.150 nan 0.000 0.413 51 G N -2.645 106.214 108.800 0.100 0.000 2.184 51 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.264 51 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.264 51 G C 0.154 175.131 174.900 0.128 0.000 0.975 51 G CA 0.665 45.824 45.100 0.098 0.000 0.642 51 G HN 1.481 nan 8.290 nan 0.000 0.536 52 L N -0.655 120.666 121.223 0.163 0.000 2.307 52 L HA 0.514 4.853 4.340 -0.001 0.000 0.282 52 L C 0.456 177.494 176.870 0.280 0.000 1.051 52 L CA -1.246 53.714 54.840 0.200 0.000 0.804 52 L CB 1.001 43.181 42.059 0.202 0.000 1.197 52 L HN 0.178 nan 8.230 nan 0.000 0.431 53 W N 6.125 127.464 121.300 0.065 0.000 2.481 53 W HA 0.338 4.997 4.660 -0.001 0.000 0.320 53 W C -1.025 175.536 176.519 0.069 0.000 1.209 53 W CA -0.936 56.435 57.345 0.043 0.000 1.400 53 W CB 0.178 29.624 29.460 -0.023 0.000 1.361 53 W HN 0.147 nan 8.180 nan 0.000 0.456 54 I N 7.577 128.365 120.570 0.362 0.000 2.362 54 I HA 0.183 4.353 4.170 -0.001 0.000 0.289 54 I C -0.159 176.122 176.117 0.274 0.000 0.994 54 I CA -1.095 60.327 61.300 0.203 0.000 1.158 54 I CB 0.116 38.252 38.000 0.227 0.000 1.315 54 I HN 0.200 nan 8.210 nan 0.000 0.451 55 C N 6.851 126.186 119.300 0.059 0.000 2.355 55 C HA 0.644 5.103 4.460 -0.001 0.000 0.332 55 C C 0.254 175.416 174.990 0.287 0.000 1.255 55 C CA -0.702 58.441 59.018 0.208 0.000 1.792 55 C CB 1.195 28.864 27.740 -0.120 0.000 2.300 55 C HN 0.460 nan 8.230 nan 0.000 0.515 56 I N 3.516 124.337 120.570 0.418 0.000 2.436 56 I HA 0.473 4.642 4.170 -0.001 0.000 0.289 56 I C -0.254 176.041 176.117 0.298 0.000 1.010 56 I CA -0.327 61.184 61.300 0.351 0.000 1.098 56 I CB 1.444 39.712 38.000 0.446 0.000 1.266 56 I HN 0.731 nan 8.210 nan 0.000 0.434 57 M N 4.963 124.702 119.600 0.230 0.000 2.393 57 M HA 0.393 4.872 4.480 -0.001 0.000 0.316 57 M C -0.437 175.962 176.300 0.165 0.000 1.087 57 M CA -0.564 54.849 55.300 0.187 0.000 0.937 57 M CB 2.482 35.177 32.600 0.159 0.000 1.668 57 M HN 0.561 nan 8.290 nan 0.000 0.438 58 E N 2.508 122.790 120.200 0.138 0.000 2.290 58 E HA 0.569 4.918 4.350 -0.001 0.000 0.277 58 E C -0.371 176.287 176.600 0.096 0.000 1.035 58 E CA 0.148 56.619 56.400 0.117 0.000 0.873 58 E CB 0.865 30.623 29.700 0.097 0.000 1.029 58 E HN 0.848 nan 8.360 nan 0.000 0.419 59 G N 3.522 112.377 108.800 0.092 0.000 2.450 59 G HA2 0.066 4.025 3.960 -0.001 0.000 0.273 59 G HA3 0.066 4.025 3.960 -0.001 0.000 0.273 59 G C -1.412 173.526 174.900 0.064 0.000 1.221 59 G CA -0.785 44.358 45.100 0.072 0.000 0.900 59 G HN 0.499 nan 8.290 nan 0.000 0.483 60 D N 1.008 121.439 120.400 0.052 0.000 2.302 60 D HA 0.562 5.202 4.640 -0.001 0.000 0.248 60 D C 0.433 176.753 176.300 0.034 0.000 1.094 60 D CA 0.146 54.168 54.000 0.037 0.000 0.897 60 D CB 1.516 42.331 40.800 0.026 0.000 1.200 60 D HN 0.269 nan 8.370 nan 0.000 0.429 61 S N 0.836 116.544 115.700 0.012 0.000 2.592 61 S HA 0.244 4.713 4.470 -0.001 0.000 0.271 61 S C 0.538 175.110 174.600 -0.048 0.000 1.326 61 S CA -0.801 57.381 58.200 -0.030 0.000 1.024 61 S CB 0.481 63.660 63.200 -0.035 0.000 0.921 61 S HN 0.258 nan 8.310 nan 0.000 0.527 62 L N 2.587 123.749 121.223 -0.103 0.000 2.578 62 L HA -0.038 4.301 4.340 -0.001 0.000 0.279 62 L C 1.698 178.536 176.870 -0.053 0.000 1.227 62 L CA 0.190 54.991 54.840 -0.065 0.000 0.900 62 L CB -0.031 41.976 42.059 -0.086 0.000 1.144 62 L HN 0.776 nan 8.230 nan 0.000 0.496 63 Q N 1.586 121.369 119.800 -0.029 0.000 2.436 63 Q HA -0.001 4.339 4.340 -0.001 0.000 0.209 63 Q C -0.147 175.833 176.000 -0.034 0.000 0.965 63 Q CA 0.745 56.532 55.803 -0.027 0.000 0.910 63 Q CB 0.355 29.084 28.738 -0.015 0.000 0.980 63 Q HN 0.543 nan 8.270 nan 0.000 0.491 64 E N -0.293 119.887 120.200 -0.035 0.000 2.433 64 E HA 0.356 4.705 4.350 -0.001 0.000 0.278 64 E C -1.032 175.547 176.600 -0.035 0.000 0.976 64 E CA -0.585 55.792 56.400 -0.038 0.000 0.793 64 E CB 1.403 31.091 29.700 -0.019 0.000 1.311 64 E HN 0.002 nan 8.360 nan 0.000 0.460 65 R N 0.641 121.112 120.500 -0.047 0.000 2.255 65 R HA 0.478 4.817 4.340 -0.001 0.000 0.326 65 R C 0.217 176.567 176.300 0.083 0.000 0.986 65 R CA -0.272 55.823 56.100 -0.008 0.000 0.847 65 R CB 1.179 31.366 30.300 -0.189 0.000 1.111 65 R HN 0.598 nan 8.270 nan 0.000 0.452 66 T N -1.438 113.202 114.554 0.144 0.000 2.927 66 T HA 0.157 4.506 4.350 -0.001 0.000 0.286 66 T C 0.130 174.971 174.700 0.235 0.000 1.040 66 T CA -0.616 61.574 62.100 0.150 0.000 1.010 66 T CB 0.971 69.895 68.868 0.095 0.000 1.177 66 T HN 0.561 nan 8.240 nan 0.000 0.546 67 Y N 0.844 121.187 120.300 0.071 0.000 2.471 67 Y HA 0.349 4.898 4.550 -0.001 0.000 0.286 67 Y C 0.608 176.615 175.900 0.177 0.000 1.188 67 Y CA -1.128 57.029 58.100 0.095 0.000 1.286 67 Y CB -0.598 37.890 38.460 0.046 0.000 1.072 67 Y HN 0.530 nan 8.280 nan 0.000 0.517 68 N N 2.625 121.340 118.700 0.025 0.000 2.492 68 N HA 0.054 4.794 4.740 -0.001 0.000 0.262 68 N C -0.552 174.872 175.510 -0.143 0.000 1.202 68 N CA 0.703 53.678 53.050 -0.125 0.000 0.926 68 N CB 0.309 38.746 38.487 -0.084 0.000 1.078 68 N HN 0.500 nan 8.380 nan 0.000 0.454 69 H N -0.588 118.285 119.070 -0.328 0.000 2.967 69 H HA 0.446 5.002 4.556 -0.001 0.000 0.318 69 H C -1.221 173.895 175.328 -0.352 0.000 1.375 69 H CA -0.730 55.096 56.048 -0.371 0.000 1.132 69 H CB 0.833 30.365 29.762 -0.384 0.000 1.848 69 H HN 0.251 nan 8.280 nan 0.000 0.524 70 I N 1.231 121.645 120.570 -0.260 0.000 2.474 70 I HA 0.598 4.767 4.170 -0.001 0.000 0.294 70 I C -0.199 175.819 176.117 -0.165 0.000 1.005 70 I CA -0.833 60.289 61.300 -0.298 0.000 1.113 70 I CB 1.805 39.604 38.000 -0.336 0.000 1.289 70 I HN 0.746 nan 8.210 nan 0.000 0.436 71 A N 6.250 128.917 122.820 -0.255 0.000 2.343 71 A HA 0.826 5.146 4.320 -0.001 0.000 0.316 71 A C -1.194 176.216 177.584 -0.290 0.000 1.104 71 A CA -0.336 51.621 52.037 -0.133 0.000 0.768 71 A CB 0.722 19.693 19.000 -0.048 0.000 1.213 71 A HN 0.522 nan 8.150 nan 0.000 0.456 72 F N 0.397 120.397 119.950 0.083 0.000 2.470 72 F HA 0.524 5.050 4.527 -0.001 0.000 0.329 72 F C 0.752 176.583 175.800 0.052 0.000 1.072 72 F CA -0.246 57.793 58.000 0.064 0.000 0.989 72 F CB 1.785 40.845 39.000 0.100 0.000 1.193 72 F HN 0.642 nan 8.300 nan 0.000 0.481 73 Q N 3.581 123.513 119.800 0.221 0.000 2.256 73 Q HA 0.651 4.990 4.340 -0.001 0.000 0.254 73 Q C -1.023 175.012 176.000 0.059 0.000 0.916 73 Q CA -0.522 55.355 55.803 0.124 0.000 0.932 73 Q CB 1.261 30.060 28.738 0.101 0.000 1.207 73 Q HN 0.693 nan 8.270 nan 0.000 0.426 74 I N -0.541 120.029 120.570 -0.001 0.000 3.074 74 I HA 0.460 4.629 4.170 -0.001 0.000 0.310 74 I C -0.903 175.208 176.117 -0.009 0.000 1.153 74 I CA -1.331 59.951 61.300 -0.030 0.000 0.993 74 I CB 2.083 39.999 38.000 -0.139 0.000 1.237 74 I HN 0.408 nan 8.210 nan 0.000 0.443 75 Q N 1.994 121.811 119.800 0.028 0.000 2.354 75 Q HA 0.192 4.531 4.340 -0.001 0.000 0.244 75 Q C 1.136 177.140 176.000 0.007 0.000 0.969 75 Q CA 0.279 56.092 55.803 0.015 0.000 0.885 75 Q CB 1.460 30.217 28.738 0.032 0.000 1.241 75 Q HN 0.907 nan 8.270 nan 0.000 0.461 76 S N 0.635 116.325 115.700 -0.016 0.000 2.474 76 S HA -0.132 4.337 4.470 -0.001 0.000 0.235 76 S C 0.839 175.442 174.600 0.004 0.000 0.997 76 S CA 0.967 59.155 58.200 -0.020 0.000 0.949 76 S CB 0.036 63.217 63.200 -0.032 0.000 0.766 76 S HN 0.535 nan 8.310 nan 0.000 0.517 77 E N 1.679 121.886 120.200 0.012 0.000 2.482 77 E HA 0.008 4.358 4.350 -0.001 0.000 0.196 77 E C 1.241 177.853 176.600 0.021 0.000 1.047 77 E CA 0.751 57.159 56.400 0.012 0.000 0.869 77 E CB -0.163 29.542 29.700 0.009 0.000 0.836 77 E HN 0.816 nan 8.360 nan 0.000 0.520 78 E N -0.193 120.039 120.200 0.053 0.000 2.538 78 E HA 0.089 4.439 4.350 -0.001 0.000 0.207 78 E C 1.184 177.862 176.600 0.130 0.000 1.002 78 E CA -0.054 56.396 56.400 0.084 0.000 0.952 78 E CB 0.605 30.414 29.700 0.182 0.000 1.031 78 E HN -0.008 nan 8.360 nan 0.000 0.476 79 V N 2.161 122.125 119.914 0.083 0.000 2.233 79 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 79 V C 1.803 177.930 176.094 0.056 0.000 1.050 79 V CA 2.271 64.617 62.300 0.077 0.000 1.010 79 V CB -0.337 31.507 31.823 0.035 0.000 0.637 79 V HN 0.283 nan 8.190 nan 0.000 0.444 80 D N -0.493 119.919 120.400 0.020 0.000 2.123 80 D HA -0.217 4.423 4.640 -0.001 0.000 0.196 80 D C 2.103 178.382 176.300 -0.034 0.000 0.992 80 D CA 1.607 55.605 54.000 -0.003 0.000 0.833 80 D CB -0.251 40.542 40.800 -0.012 0.000 0.954 80 D HN 0.638 nan 8.370 nan 0.000 0.455 81 E N -0.041 120.122 120.200 -0.063 0.000 2.023 81 E HA -0.219 4.130 4.350 -0.001 0.000 0.196 81 E C 2.079 178.543 176.600 -0.227 0.000 1.003 81 E CA 1.045 57.344 56.400 -0.168 0.000 0.809 81 E CB -0.224 29.329 29.700 -0.246 0.000 0.755 81 E HN 0.363 nan 8.360 nan 0.000 0.449 82 Y N 0.606 120.841 120.300 -0.107 0.000 2.352 82 Y HA -0.145 4.405 4.550 -0.001 0.000 0.292 82 Y C 2.655 178.451 175.900 -0.173 0.000 1.136 82 Y CA 1.522 59.525 58.100 -0.161 0.000 1.227 82 Y CB -0.060 38.309 38.460 -0.152 0.000 0.991 82 Y HN 0.145 nan 8.280 nan 0.000 0.545 83 T N -0.703 113.861 114.554 0.017 0.000 2.777 83 T HA -0.192 4.157 4.350 -0.001 0.000 0.266 83 T C 1.677 176.344 174.700 -0.055 0.000 1.040 83 T CA 1.625 63.715 62.100 -0.015 0.000 1.141 83 T CB -0.133 68.742 68.868 0.010 0.000 0.868 83 T HN 0.215 nan 8.240 nan 0.000 0.444 84 E N 1.107 121.266 120.200 -0.068 0.000 2.107 84 E HA 0.016 4.365 4.350 -0.001 0.000 0.191 84 E C 2.326 178.863 176.600 -0.104 0.000 0.982 84 E CA 0.919 57.275 56.400 -0.074 0.000 0.809 84 E CB -0.040 29.616 29.700 -0.073 0.000 0.756 84 E HN 0.332 nan 8.360 nan 0.000 0.459 85 R N -0.141 120.269 120.500 -0.150 0.000 2.105 85 R HA -0.072 4.267 4.340 -0.001 0.000 0.239 85 R C 2.326 178.515 176.300 -0.184 0.000 1.135 85 R CA 1.545 57.537 56.100 -0.180 0.000 0.967 85 R CB -0.328 29.820 30.300 -0.253 0.000 0.861 85 R HN 0.294 nan 8.270 nan 0.000 0.442 86 I N 0.544 120.982 120.570 -0.220 0.000 2.333 86 I HA -0.206 3.963 4.170 -0.001 0.000 0.246 86 I C 2.481 178.515 176.117 -0.138 0.000 1.106 86 I CA 0.918 62.045 61.300 -0.289 0.000 1.411 86 I CB -0.194 37.510 38.000 -0.493 0.000 1.082 86 I HN 0.087 nan 8.210 nan 0.000 0.420 87 K N 1.669 122.017 120.400 -0.086 0.000 2.281 87 K HA -0.164 4.156 4.320 -0.001 0.000 0.203 87 K C 1.914 178.507 176.600 -0.012 0.000 1.046 87 K CA 1.357 57.629 56.287 -0.026 0.000 0.938 87 K CB -0.010 32.480 32.500 -0.016 0.000 0.737 87 K HN 0.324 nan 8.250 nan 0.000 0.458 88 A N 0.461 123.261 122.820 -0.033 0.000 2.169 88 A HA 0.072 4.391 4.320 -0.001 0.000 0.212 88 A C 1.646 179.242 177.584 0.019 0.000 1.153 88 A CA 0.396 52.425 52.037 -0.014 0.000 0.756 88 A CB -0.074 18.903 19.000 -0.037 0.000 0.813 88 A HN 0.290 nan 8.150 nan 0.000 0.471 89 L N -1.608 119.634 121.223 0.032 0.000 2.592 89 L HA 0.182 4.521 4.340 -0.001 0.000 0.227 89 L C 1.893 178.861 176.870 0.165 0.000 1.127 89 L CA 0.619 55.528 54.840 0.116 0.000 0.884 89 L CB -0.139 42.010 42.059 0.149 0.000 1.065 89 L HN 0.549 nan 8.230 nan 0.000 0.457 90 G N 0.401 109.268 108.800 0.112 0.000 2.304 90 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.252 90 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.252 90 G C 0.612 175.600 174.900 0.147 0.000 1.014 90 G CA 0.383 45.558 45.100 0.126 0.000 0.619 90 G HN 0.252 nan 8.290 nan 0.000 0.525 91 V N -0.521 119.487 119.914 0.156 0.000 3.061 91 V HA 0.443 4.562 4.120 -0.001 0.000 0.306 91 V C 0.645 176.840 176.094 0.167 0.000 1.118 91 V CA 0.442 62.826 62.300 0.139 0.000 1.231 91 V CB 1.136 33.016 31.823 0.094 0.000 0.956 91 V HN 0.596 nan 8.190 nan 0.000 0.499 92 E N 3.582 123.905 120.200 0.206 0.000 2.223 92 E HA 0.417 4.766 4.350 -0.001 0.000 0.282 92 E C -0.308 176.489 176.600 0.329 0.000 1.046 92 E CA -0.467 56.068 56.400 0.226 0.000 0.857 92 E CB 0.798 30.609 29.700 0.185 0.000 1.055 92 E HN 0.770 nan 8.360 nan 0.000 0.409 93 M N 3.214 122.971 119.600 0.262 0.000 2.444 93 M HA 0.320 4.799 4.480 -0.001 0.000 0.319 93 M C 0.212 176.667 176.300 0.258 0.000 1.183 93 M CA -0.263 55.210 55.300 0.289 0.000 1.032 93 M CB 1.550 34.277 32.600 0.213 0.000 1.569 93 M HN 0.460 nan 8.290 nan 0.000 0.468 94 K N 2.040 122.596 120.400 0.259 0.000 2.526 94 K HA 0.496 4.815 4.320 -0.001 0.000 0.214 94 K C -2.601 174.095 176.600 0.160 0.000 1.088 94 K CA -1.311 55.098 56.287 0.203 0.000 1.058 94 K CB -1.314 31.297 32.500 0.185 0.000 1.653 94 K HN 0.473 nan 8.250 nan 0.000 0.521 104 G N -0.799 108.041 108.800 0.067 0.000 2.741 104 G HA2 0.732 4.692 3.960 -0.001 0.000 0.293 104 G HA3 0.732 4.692 3.960 -0.001 0.000 0.293 104 G C -0.093 174.823 174.900 0.027 0.000 1.457 104 G CA 0.764 45.864 45.100 -0.000 0.000 1.098 104 G HN 1.231 nan 8.290 nan 0.000 0.536 105 R N 0.602 121.091 120.500 -0.018 0.000 2.543 105 R HA 0.782 5.121 4.340 -0.001 0.000 0.277 105 R C 0.216 176.524 176.300 0.013 0.000 1.074 105 R CA 0.005 56.120 56.100 0.024 0.000 1.076 105 R CB 0.539 30.848 30.300 0.015 0.000 0.993 105 R HN 0.829 nan 8.270 nan 0.000 0.459 106 S N 0.380 116.127 115.700 0.078 0.000 2.548 106 S HA 0.715 5.184 4.470 -0.001 0.000 0.286 106 S C -0.708 173.866 174.600 -0.043 0.000 1.098 106 S CA -0.463 57.746 58.200 0.016 0.000 0.930 106 S CB 1.450 64.667 63.200 0.029 0.000 1.070 106 S HN 0.584 nan 8.310 nan 0.000 0.480 107 I N 2.434 122.923 120.570 -0.136 0.000 2.406 107 I HA 0.422 4.592 4.170 -0.001 0.000 0.290 107 I C -1.453 174.599 176.117 -0.108 0.000 0.999 107 I CA -0.622 60.675 61.300 -0.005 0.000 1.124 107 I CB 1.121 39.178 38.000 0.096 0.000 1.289 107 I HN 0.563 nan 8.210 nan 0.000 0.441 108 Y N 6.629 127.033 120.300 0.174 0.000 2.377 108 Y HA 0.684 5.233 4.550 -0.001 0.000 0.339 108 Y C -0.252 175.761 175.900 0.189 0.000 1.011 108 Y CA -0.707 57.429 58.100 0.060 0.000 1.093 108 Y CB 1.724 40.158 38.460 -0.043 0.000 1.201 108 Y HN 0.482 nan 8.280 nan 0.000 0.455 109 F N -0.173 119.814 119.950 0.063 0.000 2.703 109 F HA 0.647 5.173 4.527 -0.001 0.000 0.308 109 F C -2.276 173.517 175.800 -0.012 0.000 1.126 109 F CA -1.945 56.092 58.000 0.061 0.000 0.959 109 F CB 0.870 39.953 39.000 0.138 0.000 1.297 109 F HN 0.282 nan 8.300 nan 0.000 0.441 110 Y N 1.211 121.684 120.300 0.289 0.000 2.488 110 Y HA 0.445 4.994 4.550 -0.001 0.000 0.325 110 Y C 0.377 176.352 175.900 0.126 0.000 1.204 110 Y CA -0.329 57.871 58.100 0.167 0.000 1.229 110 Y CB 0.906 39.413 38.460 0.080 0.000 1.274 110 Y HN 0.763 nan 8.280 nan 0.000 0.493 111 D N -0.498 119.988 120.400 0.143 0.000 2.530 111 D HA 0.110 4.749 4.640 -0.001 0.000 0.282 111 D C -0.184 175.842 176.300 -0.457 0.000 1.204 111 D CA -0.456 53.218 54.000 -0.543 0.000 1.093 111 D CB -0.028 40.564 40.800 -0.348 0.000 1.154 111 D HN 0.438 nan 8.370 nan 0.000 0.593 112 F N -1.212 118.636 119.950 -0.170 0.000 2.693 112 F HA 0.259 4.785 4.527 -0.001 0.000 0.303 112 F C 0.248 176.014 175.800 -0.057 0.000 1.143 112 F CA -0.248 57.705 58.000 -0.078 0.000 1.389 112 F CB -0.011 38.948 39.000 -0.069 0.000 1.060 112 F HN 0.053 nan 8.300 nan 0.000 0.535 113 D N -1.236 119.175 120.400 0.018 0.000 2.594 113 D HA 0.087 4.726 4.640 -0.001 0.000 0.256 113 D C -0.140 176.002 176.300 -0.264 0.000 1.393 113 D CA -0.082 53.854 54.000 -0.106 0.000 0.797 113 D CB 0.097 40.819 40.800 -0.129 0.000 1.110 113 D HN -0.103 nan 8.370 nan 0.000 0.495 114 N N 1.285 119.912 118.700 -0.122 0.000 2.815 114 N HA -0.155 4.585 4.740 -0.001 0.000 0.249 114 N C -1.174 174.369 175.510 0.055 0.000 1.114 114 N CA 0.576 53.595 53.050 -0.053 0.000 0.717 114 N CB -1.359 37.053 38.487 -0.125 0.000 1.074 114 N HN 0.439 nan 8.380 nan 0.000 0.555 115 H N 0.642 119.815 119.070 0.171 0.000 2.640 115 H HA 0.292 4.847 4.556 -0.001 0.000 0.297 115 H C 0.330 175.570 175.328 -0.148 0.000 1.073 115 H CA -0.576 55.445 56.048 -0.044 0.000 1.305 115 H CB 0.931 30.611 29.762 -0.137 0.000 1.404 115 H HN 0.159 nan 8.280 nan 0.000 0.459 116 L N 4.889 126.036 121.223 -0.126 0.000 2.369 116 L HA 0.246 4.585 4.340 -0.001 0.000 0.279 116 L C -1.153 175.400 176.870 -0.528 0.000 1.108 116 L CA 0.195 54.749 54.840 -0.476 0.000 0.852 116 L CB -0.459 41.355 42.059 -0.407 0.000 1.169 116 L HN 0.266 nan 8.230 nan 0.000 0.452 117 F N 3.478 123.140 119.950 -0.481 0.000 2.541 117 F HA 0.624 5.151 4.527 -0.001 0.000 0.331 117 F C 0.255 175.722 175.800 -0.555 0.000 1.057 117 F CA -0.513 57.222 58.000 -0.443 0.000 0.975 117 F CB 1.545 40.245 39.000 -0.501 0.000 1.246 117 F HN 0.487 nan 8.300 nan 0.000 0.484 118 E N 1.449 121.609 120.200 -0.066 0.000 2.356 118 E HA 0.479 4.828 4.350 -0.001 0.000 0.275 118 E C -2.010 174.638 176.600 0.079 0.000 0.904 118 E CA -0.621 55.655 56.400 -0.208 0.000 0.757 118 E CB 2.066 31.491 29.700 -0.459 0.000 1.232 118 E HN 0.587 nan 8.360 nan 0.000 0.442 119 L N 3.919 125.174 121.223 0.054 0.000 2.316 119 L HA 0.366 4.705 4.340 -0.001 0.000 0.280 119 L C -0.725 176.165 176.870 0.033 0.000 1.006 119 L CA -0.781 54.115 54.840 0.094 0.000 0.836 119 L CB 1.166 43.239 42.059 0.024 0.000 1.221 119 L HN 0.540 nan 8.230 nan 0.000 0.418 120 H N 3.070 122.117 119.070 -0.038 0.000 2.476 120 H HA 0.615 5.171 4.556 -0.001 0.000 0.328 120 H C -0.511 174.809 175.328 -0.013 0.000 1.073 120 H CA -0.442 55.580 56.048 -0.044 0.000 1.229 120 H CB 1.683 31.424 29.762 -0.035 0.000 1.432 120 H HN 0.618 nan 8.280 nan 0.000 0.477 121 A N 4.071 126.569 122.820 -0.537 0.000 2.253 121 A HA 0.681 5.000 4.320 -0.001 0.000 0.316 121 A C 0.144 177.366 177.584 -0.604 0.000 1.327 121 A CA 0.235 52.043 52.037 -0.382 0.000 0.917 121 A CB -0.347 18.538 19.000 -0.192 0.000 1.162 121 A HN 1.209 nan 8.150 nan 0.000 0.535 122 G N 1.125 109.713 108.800 -0.354 0.000 2.375 122 G HA2 0.492 4.451 3.960 -0.001 0.000 0.663 122 G HA3 0.492 4.451 3.960 -0.001 0.000 0.663 122 G C -0.443 174.473 174.900 0.027 0.000 1.391 122 G CA -0.122 44.873 45.100 -0.175 0.000 0.949 122 G HN 1.882 nan 8.290 nan 0.000 0.646 123 T N -1.181 113.425 114.554 0.087 0.000 2.883 123 T HA 0.670 5.019 4.350 -0.001 0.000 0.284 123 T C 1.439 176.201 174.700 0.103 0.000 1.041 123 T CA 0.117 62.283 62.100 0.110 0.000 1.007 123 T CB 1.624 70.527 68.868 0.059 0.000 1.220 123 T HN 1.556 nan 8.240 nan 0.000 0.552 124 L N 1.064 122.326 121.223 0.064 0.000 1.989 124 L HA 0.022 4.361 4.340 -0.001 0.000 0.211 124 L C 2.409 179.299 176.870 0.034 0.000 1.071 124 L CA 2.105 56.968 54.840 0.037 0.000 0.749 124 L CB -1.493 40.574 42.059 0.014 0.000 0.890 124 L HN 0.837 nan 8.230 nan 0.000 0.431 125 E N 0.392 120.610 120.200 0.030 0.000 2.035 125 E HA -0.261 4.088 4.350 -0.001 0.000 0.204 125 E C 2.255 178.873 176.600 0.029 0.000 1.025 125 E CA 2.158 58.572 56.400 0.024 0.000 0.835 125 E CB -0.984 28.728 29.700 0.021 0.000 0.764 125 E HN 0.681 nan 8.360 nan 0.000 0.457 126 E N 1.243 121.465 120.200 0.037 0.000 2.033 126 E HA -0.304 4.046 4.350 -0.001 0.000 0.199 126 E C 2.047 178.676 176.600 0.047 0.000 1.011 126 E CA 2.043 58.466 56.400 0.039 0.000 0.815 126 E CB -0.811 28.914 29.700 0.041 0.000 0.755 126 E HN 0.143 nan 8.360 nan 0.000 0.451 127 R N 0.335 120.875 120.500 0.066 0.000 2.159 127 R HA -0.157 4.182 4.340 -0.001 0.000 0.249 127 R C 2.387 178.713 176.300 0.043 0.000 1.136 127 R CA 2.360 58.501 56.100 0.068 0.000 0.951 127 R CB -0.919 29.421 30.300 0.066 0.000 0.876 127 R HN 0.537 nan 8.270 nan 0.000 0.440 128 L N -0.473 120.768 121.223 0.031 0.000 1.982 128 L HA 0.029 4.368 4.340 -0.001 0.000 0.206 128 L C 1.907 178.789 176.870 0.021 0.000 1.078 128 L CA 1.487 56.340 54.840 0.021 0.000 0.749 128 L CB -1.122 40.946 42.059 0.014 0.000 0.894 128 L HN 0.342 nan 8.230 nan 0.000 0.436 129 K N 0.000 120.412 120.400 0.020 0.000 2.780 129 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 129 K CA 0.000 56.297 56.287 0.017 0.000 0.838 129 K CB 0.000 32.510 32.500 0.016 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543