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 1bvk_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVRPSQTLSL TcTVSGFSLT GYGVNWVRQP PGRGLEWIGM DATA SEQUENCE IWGDGNTDYN SALKSRVTML KDTSKNQFSL RLSSVTAADT AVYYcARERD DATA SEQUENCE YRLDYWGQGS LVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.951 176.000 -0.081 0.000 1.003 1 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 1 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 2 V N 3.183 122.970 119.914 -0.211 0.000 2.397 2 V HA 0.200 4.320 4.120 -0.000 0.000 0.262 2 V C 0.097 176.107 176.094 -0.140 0.000 1.047 2 V CA 0.267 62.382 62.300 -0.308 0.000 1.003 2 V CB 0.212 31.330 31.823 -1.175 0.000 1.037 2 V HN 0.427 nan 8.190 nan 0.000 0.480 3 Q N 5.025 124.830 119.800 0.009 0.000 2.356 3 Q HA 0.833 5.173 4.340 -0.000 0.000 0.270 3 Q C -1.742 174.319 176.000 0.102 0.000 1.058 3 Q CA -0.981 54.857 55.803 0.058 0.000 0.802 3 Q CB 2.743 31.504 28.738 0.039 0.000 1.303 3 Q HN 0.514 nan 8.270 nan 0.000 0.444 4 L N 1.386 122.673 121.223 0.106 0.000 2.370 4 L HA 0.561 4.901 4.340 -0.000 0.000 0.266 4 L C -0.759 176.162 176.870 0.084 0.000 1.002 4 L CA -0.399 54.496 54.840 0.092 0.000 0.818 4 L CB 2.520 44.613 42.059 0.057 0.000 1.325 4 L HN 0.771 nan 8.230 nan 0.000 0.418 5 Q N 2.162 122.006 119.800 0.074 0.000 2.296 5 Q HA 0.279 4.619 4.340 -0.000 0.000 0.254 5 Q C -1.593 174.458 176.000 0.086 0.000 0.936 5 Q CA -0.668 55.182 55.803 0.079 0.000 0.834 5 Q CB 1.749 30.529 28.738 0.069 0.000 1.340 5 Q HN 0.600 nan 8.270 nan 0.000 0.428 6 E N 1.701 121.959 120.200 0.097 0.000 2.313 6 E HA 0.509 4.859 4.350 -0.000 0.000 0.272 6 E C -0.884 175.785 176.600 0.115 0.000 1.038 6 E CA -0.535 55.947 56.400 0.137 0.000 0.863 6 E CB 2.063 31.877 29.700 0.189 0.000 1.060 6 E HN 0.318 nan 8.360 nan 0.000 0.402 7 S N 0.192 115.969 115.700 0.127 0.000 2.540 7 S HA 0.778 5.247 4.470 -0.000 0.000 0.275 7 S C -0.664 173.976 174.600 0.068 0.000 1.123 7 S CA 0.174 58.422 58.200 0.082 0.000 0.907 7 S CB 1.480 64.721 63.200 0.068 0.000 1.081 7 S HN 0.897 nan 8.310 nan 0.000 0.476 8 G N 2.924 111.743 108.800 0.032 0.000 2.325 8 G HA2 0.492 4.452 3.960 -0.000 0.000 0.295 8 G HA3 0.492 4.452 3.960 -0.000 0.000 0.295 8 G C -3.260 171.632 174.900 -0.013 0.000 1.274 8 G CA -0.617 44.481 45.100 -0.004 0.000 0.857 8 G HN 0.674 nan 8.290 nan 0.000 0.499 9 P HA 0.419 nan 4.420 nan 0.000 0.276 9 P C 0.631 177.920 177.300 -0.018 0.000 1.244 9 P CA 0.424 63.508 63.100 -0.028 0.000 0.801 9 P CB 1.771 33.444 31.700 -0.044 0.000 1.006 10 G N 0.578 109.374 108.800 -0.007 0.000 2.559 10 G HA2 0.107 4.067 3.960 -0.000 0.000 0.209 10 G HA3 0.107 4.067 3.960 -0.000 0.000 0.209 10 G C -0.025 174.877 174.900 0.004 0.000 1.151 10 G CA 0.244 45.347 45.100 0.005 0.000 0.824 10 G HN 0.424 nan 8.290 nan 0.000 0.543 11 L N 1.482 122.702 121.223 -0.004 0.000 2.317 11 L HA 0.744 5.084 4.340 -0.000 0.000 0.281 11 L C -0.937 175.924 176.870 -0.015 0.000 1.024 11 L CA -1.333 53.504 54.840 -0.005 0.000 0.810 11 L CB 1.896 43.953 42.059 -0.004 0.000 1.240 11 L HN -0.073 nan 8.230 nan 0.000 0.427 12 V N 5.124 125.029 119.914 -0.015 0.000 2.711 12 V HA 0.455 4.575 4.120 -0.000 0.000 0.304 12 V C -0.048 176.035 176.094 -0.018 0.000 1.097 12 V CA -0.911 61.374 62.300 -0.025 0.000 0.906 12 V CB 1.942 33.741 31.823 -0.041 0.000 1.015 12 V HN 0.704 nan 8.190 nan 0.000 0.427 13 R N 4.224 124.713 120.500 -0.019 0.000 2.491 13 R HA 0.308 4.648 4.340 -0.000 0.000 0.283 13 R C -2.374 173.915 176.300 -0.017 0.000 1.072 13 R CA -1.359 54.732 56.100 -0.015 0.000 1.048 13 R CB 1.111 31.402 30.300 -0.015 0.000 0.983 13 R HN 0.410 nan 8.270 nan 0.000 0.450 14 P HA -0.123 nan 4.420 nan 0.000 0.271 14 P C 0.056 177.346 177.300 -0.017 0.000 1.233 14 P CA 0.791 63.883 63.100 -0.013 0.000 0.795 14 P CB 0.617 32.313 31.700 -0.007 0.000 0.936 15 S N -2.542 113.146 115.700 -0.019 0.000 2.524 15 S HA -0.246 4.223 4.470 -0.000 0.000 0.249 15 S C 0.583 175.166 174.600 -0.029 0.000 1.261 15 S CA 1.077 59.264 58.200 -0.022 0.000 1.551 15 S CB -1.839 61.350 63.200 -0.017 0.000 1.976 15 S HN 0.528 nan 8.310 nan 0.000 0.639 16 Q N 1.314 121.095 119.800 -0.032 0.000 2.407 16 Q HA 0.524 4.863 4.340 -0.000 0.000 0.214 16 Q C 0.208 176.177 176.000 -0.052 0.000 1.043 16 Q CA 0.605 56.384 55.803 -0.039 0.000 0.983 16 Q CB 0.690 29.406 28.738 -0.037 0.000 1.211 16 Q HN 0.490 nan 8.270 nan 0.000 0.564 17 T N 0.947 115.463 114.554 -0.063 0.000 2.758 17 T HA 0.374 4.724 4.350 -0.000 0.000 0.285 17 T C -0.822 173.813 174.700 -0.108 0.000 0.981 17 T CA -0.706 61.343 62.100 -0.084 0.000 0.965 17 T CB 0.210 69.030 68.868 -0.080 0.000 0.927 17 T HN 0.320 nan 8.240 nan 0.000 0.448 18 L N 4.999 126.137 121.223 -0.142 0.000 2.331 18 L HA 0.653 4.993 4.340 -0.000 0.000 0.278 18 L C -0.047 176.682 176.870 -0.235 0.000 1.106 18 L CA 0.599 55.320 54.840 -0.199 0.000 0.824 18 L CB 1.344 43.245 42.059 -0.263 0.000 1.142 18 L HN 0.597 nan 8.230 nan 0.000 0.443 19 S N 5.858 121.422 115.700 -0.226 0.000 2.461 19 S HA 0.541 5.011 4.470 -0.000 0.000 0.216 19 S C -0.854 173.627 174.600 -0.197 0.000 1.201 19 S CA -0.822 57.249 58.200 -0.215 0.000 1.171 19 S CB -0.085 63.032 63.200 -0.137 0.000 1.169 19 S HN 0.510 nan 8.310 nan 0.000 0.456 20 L N 2.320 123.377 121.223 -0.277 0.000 2.400 20 L HA 0.745 5.085 4.340 -0.000 0.000 0.264 20 L C 0.423 177.296 176.870 0.004 0.000 1.061 20 L CA -0.622 54.134 54.840 -0.140 0.000 0.799 20 L CB 0.108 42.092 42.059 -0.125 0.000 1.240 20 L HN 0.391 nan 8.230 nan 0.000 0.461 21 T N -0.466 114.192 114.554 0.173 0.000 2.887 21 T HA 0.425 4.775 4.350 -0.000 0.000 0.288 21 T C -0.733 174.198 174.700 0.385 0.000 1.021 21 T CA -0.398 61.867 62.100 0.275 0.000 1.000 21 T CB 1.967 70.924 68.868 0.148 0.000 1.034 21 T HN 0.671 nan 8.240 nan 0.000 0.467 22 c N 3.084 121.928 118.600 0.407 0.000 2.344 22 c HA 0.650 5.219 4.570 -0.000 0.000 0.326 22 c C -0.018 174.220 174.090 0.246 0.000 1.201 22 c CA -0.247 56.218 56.329 0.226 0.000 1.410 22 c CB -0.492 41.971 42.510 -0.078 0.000 2.070 22 c HN 0.972 nan 8.230 nan 0.000 0.445 23 T N 5.609 120.259 114.554 0.160 0.000 2.756 23 T HA 0.474 4.824 4.350 -0.000 0.000 0.290 23 T C 0.298 175.065 174.700 0.112 0.000 0.985 23 T CA -0.248 61.929 62.100 0.130 0.000 0.955 23 T CB 0.949 69.861 68.868 0.074 0.000 0.930 23 T HN 0.838 nan 8.240 nan 0.000 0.451 24 V N 1.559 121.550 119.914 0.127 0.000 3.438 24 V HA 1.009 5.128 4.120 -0.000 0.000 0.298 24 V C -0.384 175.645 176.094 -0.108 0.000 1.148 24 V CA -0.635 61.696 62.300 0.052 0.000 0.994 24 V CB 1.646 33.534 31.823 0.107 0.000 1.236 24 V HN 0.997 nan 8.190 nan 0.000 0.455 25 S N -1.910 113.651 115.700 -0.232 0.000 2.633 25 S HA 0.659 5.129 4.470 -0.000 0.000 0.271 25 S C 0.353 174.823 174.600 -0.217 0.000 1.112 25 S CA 0.164 58.227 58.200 -0.228 0.000 0.828 25 S CB 0.555 63.699 63.200 -0.093 0.000 1.086 25 S HN 2.586 nan 8.310 nan 0.000 0.461 26 G N 0.086 108.791 108.800 -0.158 0.000 2.179 26 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.260 26 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.260 26 G C -0.198 174.723 174.900 0.034 0.000 0.977 26 G CA 0.983 46.052 45.100 -0.053 0.000 0.641 26 G HN 1.988 nan 8.290 nan 0.000 0.533 27 F N -0.935 119.017 119.950 0.002 0.000 2.741 27 F HA 0.761 5.288 4.527 -0.000 0.000 0.313 27 F C -0.150 175.740 175.800 0.152 0.000 1.153 27 F CA -1.083 56.972 58.000 0.091 0.000 0.931 27 F CB 0.590 39.630 39.000 0.066 0.000 1.335 27 F HN 0.195 nan 8.300 nan 0.000 0.460 28 S N 2.845 118.773 115.700 0.380 0.000 2.455 28 S HA 0.285 4.755 4.470 -0.000 0.000 0.278 28 S C 0.943 175.725 174.600 0.304 0.000 1.216 28 S CA -0.764 57.559 58.200 0.205 0.000 1.055 28 S CB 0.750 64.018 63.200 0.114 0.000 0.939 28 S HN 0.673 nan 8.310 nan 0.000 0.494 29 L N 2.356 123.671 121.223 0.154 0.000 2.633 29 L HA -0.050 4.290 4.340 -0.000 0.000 0.235 29 L C 1.698 178.704 176.870 0.226 0.000 1.163 29 L CA 0.977 55.977 54.840 0.267 0.000 0.859 29 L CB -0.781 41.307 42.059 0.048 0.000 0.973 29 L HN 0.713 nan 8.230 nan 0.000 0.451 30 T N -1.640 112.990 114.554 0.127 0.000 2.959 30 T HA 0.131 4.481 4.350 -0.000 0.000 0.254 30 T C 1.495 176.193 174.700 -0.003 0.000 1.003 30 T CA 0.590 62.732 62.100 0.071 0.000 0.950 30 T CB 0.623 69.509 68.868 0.031 0.000 1.090 30 T HN 0.419 nan 8.240 nan 0.000 0.503 31 G N -0.348 108.381 108.800 -0.120 0.000 3.126 31 G HA2 0.302 4.261 3.960 -0.000 0.000 0.224 31 G HA3 0.302 4.261 3.960 -0.000 0.000 0.224 31 G C -0.370 174.046 174.900 -0.807 0.000 1.142 31 G CA 0.030 44.876 45.100 -0.423 0.000 0.759 31 G HN 0.343 nan 8.290 nan 0.000 0.550 32 Y N -0.896 119.482 120.300 0.130 0.000 2.553 32 Y HA 0.651 5.201 4.550 -0.000 0.000 0.347 32 Y C 0.546 176.462 175.900 0.026 0.000 1.019 32 Y CA -1.412 56.697 58.100 0.015 0.000 1.032 32 Y CB 1.663 40.064 38.460 -0.099 0.000 1.284 32 Y HN 0.085 nan 8.280 nan 0.000 0.466 33 G N 0.334 109.162 108.800 0.047 0.000 2.552 33 G HA2 0.649 4.608 3.960 -0.000 0.000 0.324 33 G HA3 0.649 4.608 3.960 -0.000 0.000 0.324 33 G C -1.715 173.012 174.900 -0.288 0.000 1.217 33 G CA -0.872 44.179 45.100 -0.081 0.000 0.989 33 G HN 0.436 nan 8.290 nan 0.000 0.490 34 V N 0.770 120.454 119.914 -0.382 0.000 2.638 34 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 34 V C -0.623 175.190 176.094 -0.469 0.000 1.052 34 V CA -0.977 60.978 62.300 -0.575 0.000 0.885 34 V CB 1.848 33.067 31.823 -1.006 0.000 0.999 34 V HN 0.754 nan 8.190 nan 0.000 0.424 35 N N 3.330 121.729 118.700 -0.502 0.000 2.405 35 N HA 0.456 5.196 4.740 -0.000 0.000 0.299 35 N C -1.575 173.647 175.510 -0.479 0.000 1.075 35 N CA -0.530 52.281 53.050 -0.399 0.000 0.884 35 N CB 2.057 40.394 38.487 -0.251 0.000 1.194 35 N HN 0.528 nan 8.380 nan 0.000 0.491 36 W N 1.713 122.794 121.300 -0.366 0.000 2.429 36 W HA 0.460 5.120 4.660 -0.000 0.000 0.314 36 W C -0.011 176.361 176.519 -0.245 0.000 1.062 36 W CA -0.657 56.560 57.345 -0.213 0.000 1.211 36 W CB 1.278 30.669 29.460 -0.115 0.000 1.305 36 W HN 0.114 nan 8.180 nan 0.000 0.476 37 V N 2.846 122.856 119.914 0.161 0.000 2.876 37 V HA 0.810 4.930 4.120 -0.000 0.000 0.312 37 V C -0.520 175.738 176.094 0.272 0.000 1.085 37 V CA -1.367 61.045 62.300 0.187 0.000 0.945 37 V CB 1.805 33.781 31.823 0.255 0.000 1.017 37 V HN 0.716 nan 8.190 nan 0.000 0.428 38 R N 3.006 123.580 120.500 0.122 0.000 2.919 38 R HA 0.850 5.190 4.340 -0.000 0.000 0.260 38 R C -0.901 175.408 176.300 0.015 0.000 1.067 38 R CA -0.858 55.185 56.100 -0.094 0.000 1.003 38 R CB 1.843 31.811 30.300 -0.553 0.000 1.192 38 R HN 0.857 nan 8.270 nan 0.000 0.488 39 Q N 1.114 120.880 119.800 -0.055 0.000 2.406 39 Q HA 0.366 4.705 4.340 -0.000 0.000 0.244 39 Q C -2.772 173.211 176.000 -0.028 0.000 0.884 39 Q CA -1.915 53.905 55.803 0.028 0.000 0.813 39 Q CB 2.601 31.436 28.738 0.161 0.000 1.368 39 Q HN 0.455 nan 8.270 nan 0.000 0.439 40 P HA 0.108 nan 4.420 nan 0.000 0.269 40 P C -2.553 174.746 177.300 -0.001 0.000 1.209 40 P CA -0.803 62.284 63.100 -0.021 0.000 0.776 40 P CB 0.124 31.820 31.700 -0.008 0.000 0.876 41 P HA -0.064 nan 4.420 nan 0.000 0.258 41 P C 0.948 178.254 177.300 0.009 0.000 1.187 41 P CA 1.272 64.376 63.100 0.008 0.000 0.767 41 P CB -0.111 31.595 31.700 0.008 0.000 0.770 42 G N 3.667 112.473 108.800 0.011 0.000 2.317 42 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.227 42 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.227 42 G C 0.489 175.395 174.900 0.010 0.000 1.042 42 G CA -0.363 44.742 45.100 0.009 0.000 0.623 42 G HN 0.571 nan 8.290 nan 0.000 0.509 43 R N 1.004 121.511 120.500 0.012 0.000 2.571 43 R HA 0.544 4.883 4.340 -0.000 0.000 0.259 43 R C 1.248 177.560 176.300 0.019 0.000 1.226 43 R CA -0.046 56.062 56.100 0.014 0.000 1.157 43 R CB -0.159 30.149 30.300 0.014 0.000 1.220 43 R HN 0.378 nan 8.270 nan 0.000 0.605 44 G N 0.004 108.818 108.800 0.023 0.000 2.525 44 G HA2 0.358 4.318 3.960 -0.000 0.000 0.287 44 G HA3 0.358 4.318 3.960 -0.000 0.000 0.287 44 G C -0.916 174.014 174.900 0.049 0.000 1.350 44 G CA -0.677 44.440 45.100 0.028 0.000 1.039 44 G HN 0.129 nan 8.290 nan 0.000 0.513 45 L N 0.558 121.817 121.223 0.061 0.000 2.260 45 L HA 0.356 4.696 4.340 -0.000 0.000 0.289 45 L C 0.370 177.322 176.870 0.135 0.000 1.057 45 L CA -0.253 54.650 54.840 0.106 0.000 0.811 45 L CB 1.038 43.160 42.059 0.104 0.000 1.184 45 L HN 0.583 nan 8.230 nan 0.000 0.429 46 E N 3.192 123.480 120.200 0.146 0.000 2.151 46 E HA 0.097 4.447 4.350 -0.000 0.000 0.275 46 E C -1.456 175.292 176.600 0.248 0.000 0.936 46 E CA -0.798 55.703 56.400 0.169 0.000 0.777 46 E CB 0.863 30.627 29.700 0.106 0.000 1.108 46 E HN 0.551 nan 8.360 nan 0.000 0.401 47 W N 7.000 128.352 121.300 0.087 0.000 2.387 47 W HA 0.254 4.914 4.660 -0.000 0.000 0.310 47 W C 0.094 176.683 176.519 0.115 0.000 1.181 47 W CA -0.324 57.078 57.345 0.094 0.000 1.333 47 W CB 0.367 29.866 29.460 0.066 0.000 1.286 47 W HN 0.632 nan 8.180 nan 0.000 0.455 48 I N 5.470 125.903 120.570 -0.227 0.000 2.716 48 I HA 0.256 4.426 4.170 -0.000 0.000 0.259 48 I C 1.441 177.239 176.117 -0.531 0.000 1.172 48 I CA 0.864 62.035 61.300 -0.215 0.000 1.478 48 I CB -0.721 37.247 38.000 -0.053 0.000 1.104 48 I HN 0.598 nan 8.210 nan 0.000 0.439 49 G N 1.443 109.367 108.800 -1.460 0.000 2.369 49 G HA2 0.261 4.221 3.960 -0.000 0.000 0.307 49 G HA3 0.261 4.221 3.960 -0.000 0.000 0.307 49 G C -1.021 173.397 174.900 -0.803 0.000 1.327 49 G CA -0.337 43.912 45.100 -1.418 0.000 0.963 49 G HN 0.103 nan 8.290 nan 0.000 0.590 50 M N -1.137 118.274 119.600 -0.314 0.000 2.716 50 M HA 0.924 5.404 4.480 -0.000 0.000 0.278 50 M C -1.413 174.844 176.300 -0.072 0.000 1.281 50 M CA -1.206 54.002 55.300 -0.154 0.000 0.814 50 M CB 2.700 35.202 32.600 -0.163 0.000 1.719 50 M HN 1.058 nan 8.290 nan 0.000 0.457 51 I N 1.628 122.164 120.570 -0.056 0.000 2.529 51 I HA 0.462 4.632 4.170 -0.000 0.000 0.284 51 I C -1.727 174.449 176.117 0.098 0.000 1.088 51 I CA -0.259 61.098 61.300 0.094 0.000 1.062 51 I CB 1.228 39.357 38.000 0.216 0.000 1.218 51 I HN 0.857 nan 8.210 nan 0.000 0.442 52 W N 5.039 126.367 121.300 0.047 0.000 2.112 52 W HA 0.329 4.989 4.660 -0.000 0.000 0.349 52 W C 1.754 178.314 176.519 0.067 0.000 1.289 52 W CA 0.715 58.083 57.345 0.037 0.000 1.256 52 W CB 0.416 29.888 29.460 0.020 0.000 1.148 52 W HN 0.664 nan 8.180 nan 0.000 0.590 53 G N 0.920 109.915 108.800 0.326 0.000 2.475 53 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.220 53 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.220 53 G C 0.874 175.881 174.900 0.178 0.000 1.125 53 G CA 1.316 46.544 45.100 0.214 0.000 0.755 53 G HN 0.637 nan 8.290 nan 0.000 0.565 54 D N -0.272 120.236 120.400 0.181 0.000 2.413 54 D HA 0.258 4.897 4.640 -0.000 0.000 0.237 54 D C 1.585 177.951 176.300 0.109 0.000 1.171 54 D CA 0.232 54.294 54.000 0.104 0.000 0.839 54 D CB -0.687 40.138 40.800 0.042 0.000 0.950 54 D HN 0.463 nan 8.370 nan 0.000 0.499 55 G N 0.242 109.134 108.800 0.155 0.000 2.189 55 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.267 55 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.267 55 G C -0.002 174.985 174.900 0.146 0.000 0.975 55 G CA 0.105 45.288 45.100 0.138 0.000 0.644 55 G HN 0.553 nan 8.290 nan 0.000 0.537 56 N N 0.811 119.621 118.700 0.182 0.000 2.515 56 N HA 0.542 5.282 4.740 -0.000 0.000 0.279 56 N C 0.336 175.994 175.510 0.247 0.000 1.164 56 N CA 0.358 53.509 53.050 0.168 0.000 0.982 56 N CB 0.840 39.368 38.487 0.068 0.000 1.170 56 N HN 0.398 nan 8.380 nan 0.000 0.474 57 T N -1.970 112.645 114.554 0.103 0.000 2.932 57 T HA 0.452 4.802 4.350 -0.000 0.000 0.289 57 T C -1.233 173.372 174.700 -0.157 0.000 1.039 57 T CA -0.926 61.114 62.100 -0.099 0.000 1.024 57 T CB 1.921 70.576 68.868 -0.355 0.000 1.090 57 T HN 0.297 nan 8.240 nan 0.000 0.496 58 D N 1.125 121.330 120.400 -0.324 0.000 2.891 58 D HA 0.264 4.904 4.640 -0.000 0.000 0.224 58 D C -1.462 174.740 176.300 -0.163 0.000 1.321 58 D CA -0.254 53.684 54.000 -0.103 0.000 0.929 58 D CB 1.792 42.761 40.800 0.282 0.000 1.551 58 D HN 0.510 nan 8.370 nan 0.000 0.574 59 Y N 0.782 121.202 120.300 0.200 0.000 2.487 59 Y HA 0.204 4.754 4.550 -0.000 0.000 0.337 59 Y C 1.040 177.098 175.900 0.263 0.000 1.076 59 Y CA -1.215 56.963 58.100 0.130 0.000 1.115 59 Y CB 0.887 39.386 38.460 0.064 0.000 1.235 59 Y HN 0.255 nan 8.280 nan 0.000 0.468 60 N N 0.302 119.269 118.700 0.444 0.000 2.483 60 N HA -0.068 4.672 4.740 -0.000 0.000 0.264 60 N C 0.329 176.004 175.510 0.275 0.000 1.197 60 N CA 0.431 53.744 53.050 0.440 0.000 0.927 60 N CB 1.212 39.957 38.487 0.429 0.000 1.065 60 N HN 0.640 nan 8.380 nan 0.000 0.461 61 S N 1.903 117.737 115.700 0.223 0.000 2.559 61 S HA -0.080 4.389 4.470 -0.000 0.000 0.250 61 S C 1.315 175.985 174.600 0.116 0.000 0.977 61 S CA 0.972 59.266 58.200 0.156 0.000 0.958 61 S CB -0.273 63.001 63.200 0.123 0.000 0.751 61 S HN 0.790 nan 8.310 nan 0.000 0.534 62 A N 0.683 123.573 122.820 0.116 0.000 1.944 62 A HA 0.364 4.684 4.320 -0.000 0.000 0.209 62 A C 1.614 179.231 177.584 0.055 0.000 1.328 62 A CA 0.078 52.162 52.037 0.079 0.000 0.693 62 A CB -0.253 18.795 19.000 0.079 0.000 0.994 62 A HN 0.428 nan 8.150 nan 0.000 0.485 63 L N 0.290 121.546 121.223 0.054 0.000 2.599 63 L HA 0.016 4.356 4.340 -0.000 0.000 0.230 63 L C 2.170 179.007 176.870 -0.055 0.000 1.141 63 L CA 0.483 55.323 54.840 0.000 0.000 0.877 63 L CB -0.273 41.784 42.059 -0.003 0.000 1.009 63 L HN 0.479 nan 8.230 nan 0.000 0.447 64 K N 1.178 121.583 120.400 0.007 0.000 2.000 64 K HA -0.268 4.052 4.320 -0.000 0.000 0.218 64 K C 2.048 178.593 176.600 -0.091 0.000 1.053 64 K CA 2.209 58.493 56.287 -0.005 0.000 0.946 64 K CB -0.165 32.410 32.500 0.125 0.000 0.723 64 K HN 0.366 nan 8.250 nan 0.000 0.446 65 S N 0.414 116.092 115.700 -0.037 0.000 2.723 65 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 65 S C 1.149 175.697 174.600 -0.087 0.000 0.967 65 S CA 0.781 58.955 58.200 -0.045 0.000 0.958 65 S CB -0.388 62.804 63.200 -0.012 0.000 0.778 65 S HN 0.546 nan 8.310 nan 0.000 0.537 66 R N -0.621 119.794 120.500 -0.142 0.000 2.539 66 R HA 0.417 4.757 4.340 -0.000 0.000 0.342 66 R C -0.188 175.974 176.300 -0.230 0.000 0.941 66 R CA -0.111 55.898 56.100 -0.151 0.000 1.146 66 R CB 0.212 30.453 30.300 -0.099 0.000 1.541 66 R HN 0.301 nan 8.270 nan 0.000 0.525 67 V N 1.214 120.898 119.914 -0.383 0.000 2.513 67 V HA 0.662 4.782 4.120 -0.000 0.000 0.299 67 V C -1.240 174.463 176.094 -0.651 0.000 1.035 67 V CA -0.056 61.949 62.300 -0.491 0.000 0.889 67 V CB 1.949 33.466 31.823 -0.511 0.000 0.988 67 V HN 0.288 nan 8.190 nan 0.000 0.440 68 T N 7.757 122.096 114.554 -0.358 0.000 2.841 68 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 68 T C -0.485 174.208 174.700 -0.012 0.000 0.991 68 T CA -0.325 61.691 62.100 -0.139 0.000 0.966 68 T CB 1.379 70.199 68.868 -0.081 0.000 0.962 68 T HN 0.741 nan 8.240 nan 0.000 0.438 69 M N 3.569 123.303 119.600 0.223 0.000 2.364 69 M HA 0.613 5.093 4.480 -0.000 0.000 0.334 69 M C -1.045 175.381 176.300 0.210 0.000 1.107 69 M CA -0.594 54.840 55.300 0.225 0.000 0.988 69 M CB 1.558 34.373 32.600 0.358 0.000 1.673 69 M HN 0.364 nan 8.290 nan 0.000 0.441 70 L N 1.856 123.201 121.223 0.204 0.000 2.371 70 L HA 0.667 5.007 4.340 -0.000 0.000 0.262 70 L C -0.604 176.374 176.870 0.180 0.000 1.006 70 L CA -0.872 54.064 54.840 0.160 0.000 0.818 70 L CB 2.429 44.540 42.059 0.086 0.000 1.354 70 L HN 0.597 nan 8.230 nan 0.000 0.415 71 K N 0.694 121.138 120.400 0.073 0.000 2.208 71 K HA 0.500 4.820 4.320 -0.000 0.000 0.247 71 K C -1.724 174.781 176.600 -0.158 0.000 0.953 71 K CA -0.520 55.699 56.287 -0.113 0.000 0.837 71 K CB 1.929 34.388 32.500 -0.069 0.000 1.131 71 K HN 0.646 nan 8.250 nan 0.000 0.431 72 D N 1.259 121.481 120.400 -0.296 0.000 2.328 72 D HA 0.065 4.705 4.640 -0.000 0.000 0.243 72 D C 0.276 176.436 176.300 -0.232 0.000 1.324 72 D CA -0.408 53.480 54.000 -0.187 0.000 0.966 72 D CB 0.997 41.726 40.800 -0.118 0.000 1.324 72 D HN 0.561 nan 8.370 nan 0.000 0.549 73 T N -0.663 113.781 114.554 -0.183 0.000 3.077 73 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 73 T C 1.482 176.113 174.700 -0.115 0.000 1.146 73 T CA 0.973 62.979 62.100 -0.156 0.000 1.091 73 T CB -0.070 68.737 68.868 -0.101 0.000 0.892 73 T HN 0.202 nan 8.240 nan 0.000 0.533 74 S N 2.905 118.546 115.700 -0.099 0.000 2.325 74 S HA -0.016 4.454 4.470 -0.000 0.000 0.213 74 S C 1.799 176.357 174.600 -0.071 0.000 1.031 74 S CA 0.530 58.688 58.200 -0.071 0.000 0.984 74 S CB -0.167 63.000 63.200 -0.055 0.000 0.939 74 S HN 0.644 nan 8.310 nan 0.000 0.438 75 K N 1.378 121.734 120.400 -0.074 0.000 2.437 75 K HA 0.275 4.595 4.320 -0.000 0.000 0.198 75 K C -0.746 175.809 176.600 -0.075 0.000 1.024 75 K CA -0.113 56.139 56.287 -0.060 0.000 1.148 75 K CB -0.583 31.895 32.500 -0.038 0.000 0.860 75 K HN 0.294 nan 8.250 nan 0.000 0.515 76 N N 2.835 121.461 118.700 -0.123 0.000 2.648 76 N HA -0.201 4.539 4.740 -0.000 0.000 0.265 76 N C -1.276 174.161 175.510 -0.121 0.000 1.100 76 N CA 0.919 53.875 53.050 -0.156 0.000 0.715 76 N CB -0.814 37.600 38.487 -0.122 0.000 0.881 76 N HN 0.655 nan 8.380 nan 0.000 0.548 77 Q N -0.684 118.975 119.800 -0.236 0.000 2.435 77 Q HA 0.718 5.057 4.340 -0.000 0.000 0.282 77 Q C -1.538 174.300 176.000 -0.269 0.000 1.020 77 Q CA -0.975 54.778 55.803 -0.083 0.000 0.820 77 Q CB 1.357 30.108 28.738 0.022 0.000 1.436 77 Q HN 0.076 nan 8.270 nan 0.000 0.395 78 F N 0.306 120.334 119.950 0.130 0.000 2.532 78 F HA 0.716 5.243 4.527 -0.000 0.000 0.321 78 F C 0.085 176.096 175.800 0.351 0.000 1.089 78 F CA -0.798 57.331 58.000 0.215 0.000 0.926 78 F CB 2.549 41.666 39.000 0.195 0.000 1.168 78 F HN 0.576 nan 8.300 nan 0.000 0.459 79 S N 3.114 119.083 115.700 0.450 0.000 2.513 79 S HA 0.743 5.213 4.470 -0.000 0.000 0.299 79 S C -1.649 172.991 174.600 0.067 0.000 1.087 79 S CA -0.643 57.710 58.200 0.255 0.000 1.012 79 S CB 1.148 64.407 63.200 0.099 0.000 1.044 79 S HN 0.663 nan 8.310 nan 0.000 0.485 80 L N 4.793 125.802 121.223 -0.357 0.000 2.376 80 L HA 0.616 4.956 4.340 -0.000 0.000 0.275 80 L C -0.913 175.661 176.870 -0.494 0.000 0.987 80 L CA -0.529 53.874 54.840 -0.727 0.000 0.828 80 L CB 1.565 42.518 42.059 -1.844 0.000 1.249 80 L HN 0.808 nan 8.230 nan 0.000 0.409 81 R N 4.658 124.953 120.500 -0.342 0.000 2.360 81 R HA 0.520 4.860 4.340 -0.000 0.000 0.318 81 R C -1.652 174.486 176.300 -0.271 0.000 0.950 81 R CA -0.686 55.256 56.100 -0.263 0.000 0.837 81 R CB 1.582 31.780 30.300 -0.171 0.000 1.165 81 R HN 0.551 nan 8.270 nan 0.000 0.458 82 L N 4.209 125.272 121.223 -0.267 0.000 2.294 82 L HA 0.377 4.717 4.340 -0.000 0.000 0.283 82 L C -0.656 176.117 176.870 -0.161 0.000 1.015 82 L CA -0.050 54.658 54.840 -0.219 0.000 0.831 82 L CB 1.671 43.595 42.059 -0.225 0.000 1.217 82 L HN 0.697 nan 8.230 nan 0.000 0.420 83 S N 2.162 117.781 115.700 -0.134 0.000 2.584 83 S HA 0.445 4.915 4.470 -0.000 0.000 0.273 83 S C 0.412 174.968 174.600 -0.073 0.000 1.311 83 S CA -0.550 57.591 58.200 -0.099 0.000 1.034 83 S CB 0.961 64.107 63.200 -0.090 0.000 0.939 83 S HN 0.686 nan 8.310 nan 0.000 0.513 84 S N 0.698 116.362 115.700 -0.060 0.000 3.242 84 S HA -0.107 4.363 4.470 -0.000 0.000 0.357 84 S C 0.292 174.870 174.600 -0.037 0.000 0.897 84 S CA 0.417 58.591 58.200 -0.043 0.000 1.349 84 S CB -1.943 61.237 63.200 -0.034 0.000 0.981 84 S HN 1.502 nan 8.310 nan 0.000 0.558 85 V N 1.839 121.731 119.914 -0.038 0.000 2.508 85 V HA 0.641 4.760 4.120 -0.000 0.000 0.281 85 V C 1.096 177.184 176.094 -0.010 0.000 1.041 85 V CA 0.072 62.358 62.300 -0.024 0.000 1.016 85 V CB 1.173 32.979 31.823 -0.029 0.000 0.984 85 V HN 0.721 nan 8.190 nan 0.000 0.478 86 T N 3.246 117.800 114.554 -0.000 0.000 3.133 86 T HA 0.591 4.941 4.350 -0.000 0.000 0.329 86 T C 0.977 175.683 174.700 0.011 0.000 1.248 86 T CA 0.139 62.241 62.100 0.004 0.000 0.933 86 T CB 1.122 69.994 68.868 0.006 0.000 1.943 86 T HN 1.388 nan 8.240 nan 0.000 0.572 87 A N -0.633 122.195 122.820 0.013 0.000 2.545 87 A HA 0.706 5.026 4.320 -0.000 0.000 0.277 87 A C 1.409 179.007 177.584 0.024 0.000 1.301 87 A CA 0.319 52.366 52.037 0.018 0.000 0.935 87 A CB -0.639 18.369 19.000 0.013 0.000 1.093 87 A HN 1.016 nan 8.150 nan 0.000 0.519 88 A N -0.771 122.066 122.820 0.027 0.000 2.538 88 A HA 0.315 4.635 4.320 -0.000 0.000 0.269 88 A C 0.449 178.059 177.584 0.043 0.000 1.231 88 A CA 0.110 52.164 52.037 0.029 0.000 0.948 88 A CB 0.135 19.149 19.000 0.023 0.000 1.110 88 A HN 0.206 nan 8.150 nan 0.000 0.529 89 D N 0.276 120.714 120.400 0.064 0.000 2.340 89 D HA 0.059 4.699 4.640 -0.000 0.000 0.217 89 D C -0.091 176.313 176.300 0.173 0.000 1.081 89 D CA 0.534 54.609 54.000 0.125 0.000 0.842 89 D CB 0.305 41.170 40.800 0.108 0.000 0.934 89 D HN 0.129 nan 8.370 nan 0.000 0.511 90 T N 1.437 116.049 114.554 0.095 0.000 2.751 90 T HA 0.494 4.844 4.350 -0.000 0.000 0.290 90 T C 0.181 174.915 174.700 0.056 0.000 0.919 90 T CA 0.012 62.165 62.100 0.089 0.000 1.136 90 T CB 0.720 69.616 68.868 0.047 0.000 0.875 90 T HN 0.158 nan 8.240 nan 0.000 0.532 91 A N 3.468 126.336 122.820 0.079 0.000 2.457 91 A HA 0.670 4.990 4.320 -0.000 0.000 0.305 91 A C -1.544 176.007 177.584 -0.055 0.000 1.110 91 A CA -0.635 51.356 52.037 -0.077 0.000 0.616 91 A CB 0.833 19.653 19.000 -0.299 0.000 1.371 91 A HN 0.498 nan 8.150 nan 0.000 0.525 92 V N 1.327 121.132 119.914 -0.182 0.000 2.334 92 V HA 0.455 4.575 4.120 -0.000 0.000 0.281 92 V C -1.481 174.444 176.094 -0.281 0.000 1.016 92 V CA -0.207 61.998 62.300 -0.158 0.000 0.832 92 V CB 0.561 32.261 31.823 -0.206 0.000 0.999 92 V HN 0.611 nan 8.190 nan 0.000 0.439 93 Y N 4.958 125.212 120.300 -0.077 0.000 2.336 93 Y HA 0.535 5.085 4.550 -0.000 0.000 0.335 93 Y C -0.034 175.895 175.900 0.047 0.000 1.046 93 Y CA -0.329 57.818 58.100 0.079 0.000 1.198 93 Y CB 0.610 39.165 38.460 0.159 0.000 1.182 93 Y HN 0.509 nan 8.280 nan 0.000 0.502 94 Y N 1.257 121.757 120.300 0.334 0.000 2.602 94 Y HA 0.597 5.147 4.550 -0.000 0.000 0.330 94 Y C -0.141 175.768 175.900 0.014 0.000 1.114 94 Y CA -1.285 56.948 58.100 0.221 0.000 1.182 94 Y CB 1.798 40.455 38.460 0.327 0.000 1.305 94 Y HN 0.676 nan 8.280 nan 0.000 0.502 95 c N 1.663 120.224 118.600 -0.064 0.000 2.516 95 c HA 0.952 5.522 4.570 -0.000 0.000 0.338 95 c C -0.983 172.814 174.090 -0.489 0.000 1.132 95 c CA -0.422 55.517 56.329 -0.650 0.000 1.310 95 c CB -0.610 41.254 42.510 -1.077 0.000 1.898 95 c HN 0.975 nan 8.230 nan 0.000 0.452 96 A N 5.378 127.784 122.820 -0.690 0.000 2.380 96 A HA 0.893 5.213 4.320 -0.000 0.000 0.315 96 A C -0.588 176.601 177.584 -0.659 0.000 1.101 96 A CA -0.729 50.833 52.037 -0.792 0.000 0.771 96 A CB 1.152 19.238 19.000 -1.522 0.000 1.287 96 A HN 1.079 nan 8.150 nan 0.000 0.436 97 R N 1.183 121.356 120.500 -0.545 0.000 2.297 97 R HA 0.307 4.647 4.340 -0.000 0.000 0.308 97 R C -0.560 175.452 176.300 -0.479 0.000 1.029 97 R CA -0.135 55.637 56.100 -0.547 0.000 0.929 97 R CB 0.661 30.545 30.300 -0.693 0.000 1.046 97 R HN 0.814 nan 8.270 nan 0.000 0.461 98 E N 4.587 124.532 120.200 -0.424 0.000 2.046 98 E HA 0.075 4.425 4.350 -0.000 0.000 0.279 98 E C -0.851 175.599 176.600 -0.251 0.000 0.989 98 E CA -0.465 55.725 56.400 -0.351 0.000 0.798 98 E CB 0.698 30.163 29.700 -0.393 0.000 1.086 98 E HN 0.410 nan 8.360 nan 0.000 0.399 99 R N 4.592 124.956 120.500 -0.227 0.000 2.369 99 R HA 0.080 4.419 4.340 -0.000 0.000 0.310 99 R C -0.863 175.401 176.300 -0.060 0.000 1.141 99 R CA -0.276 55.754 56.100 -0.116 0.000 1.116 99 R CB 0.101 30.290 30.300 -0.185 0.000 1.135 99 R HN 0.678 nan 8.270 nan 0.000 0.529 100 D N 4.274 124.636 120.400 -0.063 0.000 2.812 100 D HA -0.264 4.376 4.640 -0.000 0.000 0.237 100 D C -1.291 175.043 176.300 0.056 0.000 1.162 100 D CA 1.218 55.211 54.000 -0.012 0.000 0.740 100 D CB -0.963 39.911 40.800 0.124 0.000 1.000 100 D HN 0.741 nan 8.370 nan 0.000 0.416 101 Y N -1.502 118.798 120.300 -0.001 0.000 3.091 101 Y HA -0.341 4.209 4.550 -0.000 0.000 0.189 101 Y C 0.717 176.590 175.900 -0.046 0.000 1.520 101 Y CA 1.371 59.455 58.100 -0.027 0.000 1.121 101 Y CB -1.668 36.796 38.460 0.006 0.000 1.411 101 Y HN 0.602 nan 8.280 nan 0.000 0.459 102 R N -1.155 119.323 120.500 -0.038 0.000 3.070 102 R HA 0.447 4.787 4.340 -0.000 0.000 0.249 102 R C -1.557 174.675 176.300 -0.114 0.000 1.124 102 R CA -1.113 54.963 56.100 -0.039 0.000 1.111 102 R CB 0.103 30.393 30.300 -0.018 0.000 1.268 102 R HN 0.211 nan 8.270 nan 0.000 0.466 103 L N 3.994 125.159 121.223 -0.096 0.000 2.375 103 L HA 0.139 4.479 4.340 -0.000 0.000 0.276 103 L C 0.624 177.425 176.870 -0.116 0.000 1.162 103 L CA -0.254 54.449 54.840 -0.227 0.000 0.991 103 L CB 0.337 42.163 42.059 -0.388 0.000 1.315 103 L HN 0.766 nan 8.230 nan 0.000 0.431 104 D N 0.662 120.936 120.400 -0.210 0.000 2.333 104 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 104 D C -0.053 175.948 176.300 -0.499 0.000 0.984 104 D CA 0.672 54.491 54.000 -0.302 0.000 0.873 104 D CB 0.104 40.668 40.800 -0.393 0.000 0.935 104 D HN 0.219 nan 8.370 nan 0.000 0.521 105 Y N -0.751 119.466 120.300 -0.138 0.000 2.338 105 Y HA 0.438 4.988 4.550 -0.000 0.000 0.333 105 Y C -0.938 174.908 175.900 -0.090 0.000 0.968 105 Y CA -1.158 56.899 58.100 -0.072 0.000 1.123 105 Y CB 1.225 39.580 38.460 -0.175 0.000 1.165 105 Y HN -0.213 nan 8.280 nan 0.000 0.452 106 W N 1.598 122.892 121.300 -0.010 0.000 2.666 106 W HA 0.685 5.345 4.660 -0.000 0.000 0.334 106 W C 0.544 177.091 176.519 0.047 0.000 1.051 106 W CA -0.965 56.359 57.345 -0.034 0.000 1.224 106 W CB 1.588 30.977 29.460 -0.118 0.000 1.405 106 W HN 0.696 nan 8.180 nan 0.000 0.513 107 G N 0.527 109.516 108.800 0.316 0.000 2.631 107 G HA2 0.033 3.993 3.960 -0.000 0.000 0.271 107 G HA3 0.033 3.993 3.960 -0.000 0.000 0.271 107 G C 0.358 175.471 174.900 0.355 0.000 1.302 107 G CA -0.298 44.959 45.100 0.262 0.000 1.002 107 G HN 0.612 nan 8.290 nan 0.000 0.519 108 Q N -0.964 118.982 119.800 0.243 0.000 2.354 108 Q HA 0.267 4.607 4.340 -0.000 0.000 0.203 108 Q C 1.040 177.153 176.000 0.188 0.000 0.933 108 Q CA 0.724 56.655 55.803 0.214 0.000 0.901 108 Q CB -0.040 28.771 28.738 0.122 0.000 1.007 108 Q HN 1.200 nan 8.270 nan 0.000 0.495 109 G N 1.054 109.896 108.800 0.070 0.000 3.172 109 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 109 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 109 G C -0.837 173.982 174.900 -0.136 0.000 1.009 109 G CA 0.091 45.014 45.100 -0.295 0.000 0.787 109 G HN 0.169 nan 8.290 nan 0.000 0.559 110 S N 1.313 116.963 115.700 -0.082 0.000 2.478 110 S HA 0.690 5.159 4.470 -0.000 0.000 0.312 110 S C 0.149 174.771 174.600 0.036 0.000 1.094 110 S CA -0.641 57.561 58.200 0.005 0.000 1.081 110 S CB 1.299 64.533 63.200 0.058 0.000 1.007 110 S HN 1.528 nan 8.310 nan 0.000 0.475 111 L N 5.979 127.217 121.223 0.026 0.000 2.380 111 L HA 0.666 5.006 4.340 -0.000 0.000 0.273 111 L C -1.114 175.806 176.870 0.083 0.000 1.138 111 L CA 0.224 55.096 54.840 0.052 0.000 0.832 111 L CB 1.028 43.102 42.059 0.025 0.000 1.124 111 L HN 0.503 nan 8.230 nan 0.000 0.454 112 V N 3.342 123.338 119.914 0.136 0.000 2.623 112 V HA 0.573 4.693 4.120 -0.000 0.000 0.304 112 V C -0.337 175.821 176.094 0.107 0.000 1.054 112 V CA -0.300 62.061 62.300 0.103 0.000 0.882 112 V CB 2.053 33.925 31.823 0.082 0.000 1.002 112 V HN 0.886 nan 8.190 nan 0.000 0.424 113 T N 1.607 116.193 114.554 0.055 0.000 2.886 113 T HA 0.703 5.053 4.350 -0.000 0.000 0.292 113 T C -0.710 174.005 174.700 0.025 0.000 1.012 113 T CA -0.654 61.474 62.100 0.045 0.000 0.982 113 T CB 1.714 70.602 68.868 0.032 0.000 1.018 113 T HN 1.041 nan 8.240 nan 0.000 0.451 114 V N 2.952 122.881 119.914 0.025 0.000 2.407 114 V HA 0.728 4.848 4.120 -0.000 0.000 0.278 114 V C 0.451 176.550 176.094 0.009 0.000 1.037 114 V CA -0.128 62.179 62.300 0.011 0.000 0.900 114 V CB 0.534 32.363 31.823 0.010 0.000 0.983 114 V HN 1.254 nan 8.190 nan 0.000 0.459 115 S N 4.640 120.342 115.700 0.004 0.000 2.625 115 S HA 0.756 5.226 4.470 -0.000 0.000 0.262 115 S C 0.438 175.039 174.600 0.002 0.000 1.223 115 S CA 0.206 58.408 58.200 0.003 0.000 0.993 115 S CB 0.953 64.154 63.200 0.001 0.000 1.051 115 S HN 2.328 nan 8.310 nan 0.000 0.562 116 S N 0.000 115.701 115.700 0.002 0.000 2.498 116 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 116 S CA 0.000 58.201 58.200 0.001 0.000 1.107 116 S CB 0.000 63.200 63.200 0.000 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517