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 1ttr_1_B DATA FIRST_RESID 8 DATA SEQUENCE SKCPLMVKVL DAVRGSPAIN VAVHVFRKAA DDTWEPFASG KTSESGELHG DATA SEQUENCE LTTEEEFVEG IYKVEIDTKS YWKALGISPF HEHAEVVFTA NDSGPRRYTI DATA SEQUENCE AALLSPYSYS TTAVITN 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.587 174.600 -0.021 0.000 1.055 8 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 8 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 9 K N 0.786 121.183 120.400 -0.006 0.000 2.312 9 K HA 0.362 4.682 4.320 0.000 0.000 0.287 9 K C -1.030 175.571 176.600 0.002 0.000 1.062 9 K CA -0.213 56.075 56.287 0.001 0.000 0.934 9 K CB 0.349 32.860 32.500 0.019 0.000 1.027 9 K HN 0.744 nan 8.250 nan 0.000 0.478 10 C N 7.462 126.760 119.300 -0.004 0.000 2.225 10 C HA 0.229 4.690 4.460 0.000 0.000 0.328 10 C C -1.047 173.937 174.990 -0.010 0.000 1.187 10 C CA -1.796 57.216 59.018 -0.010 0.000 1.665 10 C CB 0.307 28.052 27.740 0.010 0.000 2.253 10 C HN 0.669 nan 8.230 nan 0.000 0.497 11 P HA -0.018 nan 4.420 nan 0.000 0.221 11 P C -0.062 177.188 177.300 -0.084 0.000 1.150 11 P CA 0.891 63.993 63.100 0.003 0.000 0.800 11 P CB 0.237 31.957 31.700 0.033 0.000 0.787 12 L N -1.139 119.948 121.223 -0.228 0.000 2.476 12 L HA 0.567 4.908 4.340 0.000 0.000 0.269 12 L C -1.170 175.627 176.870 -0.121 0.000 0.965 12 L CA -0.728 53.972 54.840 -0.234 0.000 0.845 12 L CB 1.855 43.562 42.059 -0.587 0.000 1.259 12 L HN -0.235 nan 8.230 nan 0.000 0.403 13 M N 4.670 124.233 119.600 -0.061 0.000 2.518 13 M HA 0.685 5.165 4.480 0.000 0.000 0.300 13 M C -1.775 174.475 176.300 -0.084 0.000 1.175 13 M CA -0.724 54.540 55.300 -0.060 0.000 0.890 13 M CB 2.351 34.952 32.600 0.002 0.000 1.710 13 M HN 0.408 nan 8.290 nan 0.000 0.453 14 V N 3.180 123.018 119.914 -0.126 0.000 2.604 14 V HA 0.563 4.683 4.120 0.000 0.000 0.305 14 V C -0.900 175.110 176.094 -0.140 0.000 1.043 14 V CA -0.748 61.483 62.300 -0.115 0.000 0.888 14 V CB 2.152 33.910 31.823 -0.110 0.000 0.995 14 V HN 0.824 nan 8.190 nan 0.000 0.429 15 K N 3.327 123.662 120.400 -0.109 0.000 2.471 15 K HA 0.754 5.074 4.320 0.000 0.000 0.252 15 K C -1.813 174.727 176.600 -0.100 0.000 0.938 15 K CA -0.381 55.842 56.287 -0.107 0.000 0.796 15 K CB 2.056 34.511 32.500 -0.075 0.000 1.161 15 K HN 0.430 nan 8.250 nan 0.000 0.425 16 V N 5.850 125.689 119.914 -0.124 0.000 2.487 16 V HA 0.522 4.642 4.120 0.000 0.000 0.298 16 V C -0.594 175.416 176.094 -0.140 0.000 1.028 16 V CA -0.802 61.410 62.300 -0.146 0.000 0.860 16 V CB 1.276 32.967 31.823 -0.220 0.000 0.991 16 V HN 0.701 nan 8.190 nan 0.000 0.427 17 L N 3.101 124.266 121.223 -0.097 0.000 2.341 17 L HA 0.680 5.020 4.340 0.000 0.000 0.267 17 L C -0.826 176.027 176.870 -0.028 0.000 1.009 17 L CA -0.645 54.163 54.840 -0.054 0.000 0.819 17 L CB 2.303 44.360 42.059 -0.004 0.000 1.323 17 L HN 0.547 nan 8.230 nan 0.000 0.425 18 D N 0.803 121.218 120.400 0.025 0.000 2.381 18 D HA 0.399 5.039 4.640 0.000 0.000 0.235 18 D C 0.290 176.712 176.300 0.203 0.000 1.068 18 D CA -0.381 53.707 54.000 0.147 0.000 0.832 18 D CB 2.266 43.163 40.800 0.162 0.000 1.101 18 D HN 0.595 nan 8.370 nan 0.000 0.515 19 A N 3.280 126.257 122.820 0.261 0.000 2.169 19 A HA 0.050 4.370 4.320 0.000 0.000 0.212 19 A C 1.876 179.579 177.584 0.198 0.000 1.153 19 A CA 0.418 52.574 52.037 0.197 0.000 0.756 19 A CB 0.135 19.238 19.000 0.173 0.000 0.813 19 A HN 0.476 nan 8.150 nan 0.000 0.471 20 V N -0.351 119.736 119.914 0.289 0.000 2.446 20 V HA -0.089 4.031 4.120 0.000 0.000 0.244 20 V C 2.311 178.517 176.094 0.187 0.000 1.039 20 V CA 1.752 64.191 62.300 0.232 0.000 1.045 20 V CB -0.507 31.505 31.823 0.315 0.000 0.681 20 V HN 0.533 nan 8.190 nan 0.000 0.459 21 R N -0.203 120.422 120.500 0.207 0.000 2.334 21 R HA 0.306 4.646 4.340 0.000 0.000 0.212 21 R C 1.367 177.732 176.300 0.107 0.000 0.897 21 R CA 0.623 56.809 56.100 0.142 0.000 1.056 21 R CB 0.523 30.908 30.300 0.142 0.000 1.046 21 R HN 0.509 nan 8.270 nan 0.000 0.513 22 G N 2.055 110.920 108.800 0.107 0.000 2.272 22 G HA2 -0.291 3.669 3.960 0.000 0.000 0.280 22 G HA3 -0.291 3.669 3.960 0.000 0.000 0.280 22 G C -0.105 174.832 174.900 0.062 0.000 1.067 22 G CA 0.554 45.700 45.100 0.076 0.000 0.902 22 G HN 0.457 nan 8.290 nan 0.000 0.500 23 S N -1.794 113.947 115.700 0.067 0.000 2.671 23 S HA 0.895 5.366 4.470 0.000 0.000 0.277 23 S C -3.175 171.442 174.600 0.028 0.000 1.165 23 S CA -1.400 56.828 58.200 0.046 0.000 0.822 23 S CB 2.864 66.097 63.200 0.056 0.000 1.150 23 S HN 0.108 nan 8.310 nan 0.000 0.479 24 P HA 0.384 nan 4.420 nan 0.000 0.272 24 P C -1.027 176.244 177.300 -0.048 0.000 1.223 24 P CA -0.186 62.897 63.100 -0.029 0.000 0.784 24 P CB 0.250 31.932 31.700 -0.030 0.000 0.923 25 A N 3.832 126.564 122.820 -0.147 0.000 2.391 25 A HA 0.416 4.737 4.320 0.000 0.000 0.316 25 A C 0.130 177.588 177.584 -0.211 0.000 1.381 25 A CA -0.522 51.327 52.037 -0.314 0.000 0.998 25 A CB -0.849 17.722 19.000 -0.714 0.000 1.147 25 A HN 0.449 nan 8.150 nan 0.000 0.545 26 I N 1.761 122.310 120.570 -0.035 0.000 2.396 26 I HA 0.186 4.356 4.170 0.000 0.000 0.292 26 I C 0.728 176.854 176.117 0.014 0.000 0.999 26 I CA -0.248 61.045 61.300 -0.012 0.000 1.310 26 I CB 0.897 38.910 38.000 0.021 0.000 1.404 26 I HN 0.892 nan 8.210 nan 0.000 0.496 27 N N 2.143 120.829 118.700 -0.024 0.000 2.776 27 N HA -0.144 4.596 4.740 0.000 0.000 0.250 27 N C -0.745 174.757 175.510 -0.012 0.000 1.112 27 N CA 0.169 53.212 53.050 -0.012 0.000 0.733 27 N CB -0.576 37.922 38.487 0.018 0.000 1.097 27 N HN 0.262 nan 8.380 nan 0.000 0.558 28 V N 0.682 120.553 119.914 -0.072 0.000 2.530 28 V HA 0.575 4.695 4.120 0.000 0.000 0.282 28 V C 0.965 177.013 176.094 -0.076 0.000 1.048 28 V CA -0.158 62.086 62.300 -0.094 0.000 0.997 28 V CB 1.325 33.000 31.823 -0.247 0.000 0.987 28 V HN 0.307 nan 8.190 nan 0.000 0.477 29 A N 5.298 128.100 122.820 -0.030 0.000 2.401 29 A HA 0.639 4.959 4.320 0.000 0.000 0.259 29 A C -0.412 177.154 177.584 -0.029 0.000 1.103 29 A CA -0.229 51.792 52.037 -0.027 0.000 0.789 29 A CB 0.515 19.556 19.000 0.067 0.000 1.035 29 A HN 0.707 nan 8.150 nan 0.000 0.491 30 V N 4.276 124.114 119.914 -0.126 0.000 2.638 30 V HA 0.377 4.497 4.120 0.000 0.000 0.306 30 V C -0.624 175.315 176.094 -0.258 0.000 1.052 30 V CA -0.581 61.655 62.300 -0.106 0.000 0.885 30 V CB 1.697 33.444 31.823 -0.126 0.000 0.999 30 V HN 0.962 nan 8.190 nan 0.000 0.424 31 H N 2.861 121.865 119.070 -0.110 0.000 2.529 31 H HA 0.614 5.170 4.556 0.000 0.000 0.348 31 H C -1.085 174.074 175.328 -0.282 0.000 1.079 31 H CA -0.469 55.439 56.048 -0.233 0.000 1.198 31 H CB 2.523 32.140 29.762 -0.242 0.000 1.521 31 H HN 0.405 nan 8.280 nan 0.000 0.514 32 V N 4.831 124.596 119.914 -0.249 0.000 2.483 32 V HA 0.343 4.463 4.120 0.000 0.000 0.295 32 V C -0.471 175.478 176.094 -0.242 0.000 1.035 32 V CA -0.539 61.714 62.300 -0.078 0.000 0.896 32 V CB 1.011 32.921 31.823 0.144 0.000 0.986 32 V HN 0.478 nan 8.190 nan 0.000 0.447 33 F N 2.526 122.560 119.950 0.139 0.000 2.593 33 F HA 0.690 5.217 4.527 0.000 0.000 0.320 33 F C 0.184 176.073 175.800 0.148 0.000 1.060 33 F CA -0.841 57.271 58.000 0.187 0.000 0.940 33 F CB 1.942 41.010 39.000 0.113 0.000 1.268 33 F HN 0.257 nan 8.300 nan 0.000 0.475 34 R N 1.747 122.441 120.500 0.323 0.000 2.437 34 R HA 0.337 4.677 4.340 0.000 0.000 0.310 34 R C -0.832 175.494 176.300 0.044 0.000 0.955 34 R CA -0.962 55.073 56.100 -0.108 0.000 0.851 34 R CB 1.523 31.600 30.300 -0.373 0.000 1.161 34 R HN 0.702 nan 8.270 nan 0.000 0.446 35 K N 3.057 123.346 120.400 -0.185 0.000 2.378 35 K HA 0.196 4.516 4.320 0.000 0.000 0.288 35 K C -0.613 175.765 176.600 -0.370 0.000 1.057 35 K CA -0.042 55.898 56.287 -0.578 0.000 0.971 35 K CB 0.835 32.806 32.500 -0.882 0.000 0.975 35 K HN 0.620 nan 8.250 nan 0.000 0.475 36 A N 3.814 126.454 122.820 -0.300 0.000 2.246 36 A HA 0.511 4.831 4.320 0.000 0.000 0.291 36 A C 1.261 178.720 177.584 -0.209 0.000 1.103 36 A CA 0.189 52.113 52.037 -0.188 0.000 0.844 36 A CB 0.478 19.415 19.000 -0.104 0.000 1.136 36 A HN 0.960 nan 8.150 nan 0.000 0.500 37 A N 0.519 123.252 122.820 -0.145 0.000 1.896 37 A HA -0.254 4.066 4.320 0.000 0.000 0.220 37 A C 1.357 178.863 177.584 -0.131 0.000 1.206 37 A CA 2.486 54.448 52.037 -0.125 0.000 0.647 37 A CB -1.156 17.794 19.000 -0.083 0.000 0.828 37 A HN 0.911 nan 8.150 nan 0.000 0.455 38 D N -1.373 118.954 120.400 -0.122 0.000 2.392 38 D HA 0.028 4.668 4.640 0.000 0.000 0.228 38 D C 0.237 176.442 176.300 -0.159 0.000 1.003 38 D CA 0.907 54.838 54.000 -0.115 0.000 0.917 38 D CB -0.776 39.971 40.800 -0.088 0.000 0.890 38 D HN 0.572 nan 8.370 nan 0.000 0.532 39 D N -1.287 118.977 120.400 -0.226 0.000 3.017 39 D HA -0.152 4.488 4.640 0.000 0.000 0.220 39 D C -0.657 175.391 176.300 -0.420 0.000 1.141 39 D CA 1.411 55.219 54.000 -0.320 0.000 0.848 39 D CB -1.125 39.537 40.800 -0.229 0.000 1.102 39 D HN 0.528 nan 8.370 nan 0.000 0.427 40 T N -3.765 110.561 114.554 -0.380 0.000 2.940 40 T HA 0.664 5.014 4.350 0.000 0.000 0.288 40 T C -0.192 174.257 174.700 -0.419 0.000 1.045 40 T CA -0.879 61.004 62.100 -0.360 0.000 1.018 40 T CB 1.021 69.801 68.868 -0.146 0.000 1.151 40 T HN 0.203 nan 8.240 nan 0.000 0.529 41 W N 1.373 122.612 121.300 -0.103 0.000 2.332 41 W HA 0.444 5.104 4.660 0.000 0.000 0.306 41 W C 0.273 176.838 176.519 0.076 0.000 1.149 41 W CA -0.720 56.577 57.345 -0.079 0.000 1.271 41 W CB 0.842 30.106 29.460 -0.326 0.000 1.243 41 W HN 0.484 nan 8.180 nan 0.000 0.459 42 E N 4.273 124.705 120.200 0.387 0.000 2.197 42 E HA 0.270 4.620 4.350 0.000 0.000 0.281 42 E C -2.266 174.633 176.600 0.497 0.000 0.995 42 E CA -2.248 54.362 56.400 0.351 0.000 0.808 42 E CB 0.891 30.712 29.700 0.202 0.000 1.093 42 E HN 0.003 nan 8.360 nan 0.000 0.394 43 P HA -0.056 nan 4.420 nan 0.000 0.264 43 P C -0.372 177.029 177.300 0.168 0.000 1.183 43 P CA 0.455 63.638 63.100 0.139 0.000 0.763 43 P CB 0.266 32.023 31.700 0.095 0.000 0.807 44 F N 2.997 122.895 119.950 -0.087 0.000 2.496 44 F HA 0.588 5.115 4.527 0.000 0.000 0.274 44 F C -0.033 175.745 175.800 -0.036 0.000 0.924 44 F CA 0.497 58.502 58.000 0.009 0.000 1.147 44 F CB 0.403 39.479 39.000 0.126 0.000 0.969 44 F HN 0.378 nan 8.300 nan 0.000 0.749 45 A N -0.159 122.625 122.820 -0.060 0.000 2.610 45 A HA 0.709 5.030 4.320 0.000 0.000 0.291 45 A C -1.124 176.350 177.584 -0.182 0.000 1.086 45 A CA 0.102 52.039 52.037 -0.167 0.000 0.677 45 A CB 0.820 19.746 19.000 -0.123 0.000 1.278 45 A HN 0.600 nan 8.150 nan 0.000 0.414 46 S N -0.884 114.683 115.700 -0.222 0.000 2.611 46 S HA 0.957 5.427 4.470 0.000 0.000 0.268 46 S C -0.250 174.190 174.600 -0.267 0.000 1.156 46 S CA 0.037 58.035 58.200 -0.337 0.000 0.817 46 S CB 1.000 63.858 63.200 -0.569 0.000 1.122 46 S HN 2.712 nan 8.310 nan 0.000 0.466 47 G N 0.338 108.965 108.800 -0.288 0.000 2.340 47 G HA2 0.538 4.499 3.960 0.000 0.000 0.299 47 G HA3 0.538 4.499 3.960 0.000 0.000 0.299 47 G C -2.387 172.408 174.900 -0.176 0.000 1.291 47 G CA -0.894 44.091 45.100 -0.192 0.000 0.841 47 G HN 0.681 nan 8.290 nan 0.000 0.500 48 K N 0.886 121.210 120.400 -0.127 0.000 2.378 48 K HA 0.548 4.868 4.320 0.000 0.000 0.252 48 K C 0.004 176.542 176.600 -0.104 0.000 0.931 48 K CA -0.578 55.647 56.287 -0.102 0.000 0.794 48 K CB 2.026 34.485 32.500 -0.070 0.000 1.181 48 K HN 0.842 nan 8.250 nan 0.000 0.425 49 T N -0.644 113.841 114.554 -0.114 0.000 2.932 49 T HA 0.045 4.395 4.350 0.000 0.000 0.312 49 T C 0.953 175.599 174.700 -0.091 0.000 1.071 49 T CA -0.565 61.459 62.100 -0.127 0.000 1.128 49 T CB 0.767 69.548 68.868 -0.146 0.000 0.984 49 T HN 0.581 nan 8.240 nan 0.000 0.549 50 S N 1.435 117.082 115.700 -0.089 0.000 2.625 50 S HA 0.205 4.675 4.470 0.000 0.000 0.262 50 S C 1.111 175.688 174.600 -0.038 0.000 1.223 50 S CA -0.712 57.458 58.200 -0.049 0.000 0.993 50 S CB 0.222 63.404 63.200 -0.031 0.000 1.051 50 S HN 0.790 nan 8.310 nan 0.000 0.562 51 E N 0.407 120.596 120.200 -0.018 0.000 2.333 51 E HA -0.085 4.266 4.350 0.000 0.000 0.198 51 E C 1.483 178.076 176.600 -0.011 0.000 1.007 51 E CA 1.145 57.539 56.400 -0.010 0.000 0.845 51 E CB -0.153 29.546 29.700 -0.001 0.000 0.766 51 E HN 0.738 nan 8.360 nan 0.000 0.507 52 S N -1.217 114.474 115.700 -0.014 0.000 2.597 52 S HA 0.238 4.708 4.470 0.000 0.000 0.224 52 S C 1.308 175.884 174.600 -0.040 0.000 0.955 52 S CA 0.186 58.378 58.200 -0.013 0.000 0.933 52 S CB 0.693 63.899 63.200 0.011 0.000 0.788 52 S HN 0.271 nan 8.310 nan 0.000 0.488 53 G N 0.632 109.393 108.800 -0.064 0.000 2.160 53 G HA2 -0.236 3.724 3.960 0.000 0.000 0.251 53 G HA3 -0.236 3.724 3.960 0.000 0.000 0.251 53 G C -0.303 174.517 174.900 -0.133 0.000 1.008 53 G CA 0.325 45.364 45.100 -0.101 0.000 0.724 53 G HN 0.630 nan 8.290 nan 0.000 0.514 54 E N -1.294 118.810 120.200 -0.159 0.000 2.263 54 E HA 0.745 5.095 4.350 0.000 0.000 0.264 54 E C -0.864 175.518 176.600 -0.364 0.000 0.923 54 E CA -1.119 55.114 56.400 -0.278 0.000 0.802 54 E CB 2.200 31.691 29.700 -0.349 0.000 1.228 54 E HN 0.235 nan 8.360 nan 0.000 0.417 55 L N 2.258 123.205 121.223 -0.461 0.000 2.446 55 L HA 0.372 4.712 4.340 0.000 0.000 0.268 55 L C -1.672 174.959 176.870 -0.398 0.000 0.975 55 L CA -0.078 54.546 54.840 -0.360 0.000 0.848 55 L CB 0.917 42.847 42.059 -0.216 0.000 1.225 55 L HN 0.607 nan 8.230 nan 0.000 0.410 56 H N 2.542 121.571 119.070 -0.069 0.000 2.754 56 H HA 0.739 5.295 4.556 0.000 0.000 0.352 56 H C 0.731 176.015 175.328 -0.073 0.000 1.213 56 H CA -0.455 55.552 56.048 -0.067 0.000 1.244 56 H CB 1.661 31.390 29.762 -0.055 0.000 1.843 56 H HN 0.774 nan 8.280 nan 0.000 0.587 57 G N 0.405 109.255 108.800 0.084 0.000 2.273 57 G HA2 -0.283 3.677 3.960 0.000 0.000 0.280 57 G HA3 -0.283 3.677 3.960 0.000 0.000 0.280 57 G C 0.611 175.485 174.900 -0.044 0.000 1.047 57 G CA 0.669 45.772 45.100 0.004 0.000 0.869 57 G HN 0.495 nan 8.290 nan 0.000 0.502 58 L N -1.332 119.852 121.223 -0.064 0.000 2.179 58 L HA 0.235 4.575 4.340 0.000 0.000 0.208 58 L C 1.712 178.517 176.870 -0.109 0.000 1.096 58 L CA 1.790 56.577 54.840 -0.089 0.000 0.779 58 L CB 0.121 42.134 42.059 -0.078 0.000 0.922 58 L HN 0.500 nan 8.230 nan 0.000 0.443 59 T N -2.191 112.308 114.554 -0.091 0.000 2.671 59 T HA 0.415 4.765 4.350 0.000 0.000 0.300 59 T C -0.891 173.792 174.700 -0.029 0.000 1.238 59 T CA -0.228 61.831 62.100 -0.068 0.000 1.020 59 T CB 1.628 70.538 68.868 0.069 0.000 1.503 59 T HN 0.124 nan 8.240 nan 0.000 0.497 60 T N -0.785 113.789 114.554 0.034 0.000 2.930 60 T HA 0.559 4.909 4.350 0.000 0.000 0.290 60 T C 0.898 175.675 174.700 0.127 0.000 1.052 60 T CA -0.663 61.467 62.100 0.051 0.000 1.017 60 T CB 1.654 70.546 68.868 0.039 0.000 1.137 60 T HN 0.641 nan 8.240 nan 0.000 0.511 61 E N -0.009 120.262 120.200 0.118 0.000 2.118 61 E HA -0.186 4.164 4.350 0.000 0.000 0.195 61 E C 1.969 178.674 176.600 0.176 0.000 0.992 61 E CA 1.004 57.504 56.400 0.167 0.000 0.804 61 E CB 0.075 29.846 29.700 0.118 0.000 0.741 61 E HN 0.741 nan 8.360 nan 0.000 0.458 62 E N 1.200 121.478 120.200 0.131 0.000 2.106 62 E HA -0.240 4.110 4.350 0.000 0.000 0.192 62 E C 1.800 178.493 176.600 0.155 0.000 0.984 62 E CA 1.237 57.708 56.400 0.118 0.000 0.806 62 E CB 0.076 29.824 29.700 0.080 0.000 0.750 62 E HN 0.398 nan 8.360 nan 0.000 0.458 63 E N -0.910 119.408 120.200 0.197 0.000 2.250 63 E HA -0.095 4.255 4.350 0.000 0.000 0.192 63 E C 0.203 177.075 176.600 0.453 0.000 0.986 63 E CA -0.228 56.333 56.400 0.268 0.000 0.849 63 E CB -0.165 29.651 29.700 0.193 0.000 0.797 63 E HN 0.061 nan 8.360 nan 0.000 0.482 64 F N 3.886 123.982 119.950 0.243 0.000 2.619 64 F HA 0.153 4.680 4.527 0.000 0.000 0.350 64 F C -0.032 175.857 175.800 0.149 0.000 1.259 64 F CA -1.005 57.118 58.000 0.207 0.000 1.204 64 F CB -0.159 38.898 39.000 0.095 0.000 1.556 64 F HN -0.149 nan 8.300 nan 0.000 0.650 65 V N 1.166 121.137 119.914 0.095 0.000 3.134 65 V HA 0.412 4.532 4.120 0.000 0.000 0.313 65 V C 0.385 176.404 176.094 -0.125 0.000 1.069 65 V CA -1.240 61.054 62.300 -0.011 0.000 1.048 65 V CB 0.758 32.612 31.823 0.050 0.000 1.119 65 V HN 0.446 nan 8.190 nan 0.000 0.461 66 E N 0.791 120.937 120.200 -0.090 0.000 2.442 66 E HA 0.470 4.820 4.350 0.000 0.000 0.262 66 E C 0.338 176.889 176.600 -0.081 0.000 1.004 66 E CA 0.979 57.329 56.400 -0.083 0.000 0.928 66 E CB 0.596 30.272 29.700 -0.040 0.000 0.937 66 E HN 1.186 nan 8.360 nan 0.000 0.446 67 G N 1.605 110.355 108.800 -0.083 0.000 2.324 67 G HA2 0.213 4.173 3.960 0.000 0.000 0.293 67 G HA3 0.213 4.173 3.960 0.000 0.000 0.293 67 G C -1.381 173.371 174.900 -0.248 0.000 1.297 67 G CA -1.062 43.903 45.100 -0.224 0.000 0.853 67 G HN 0.390 nan 8.290 nan 0.000 0.535 68 I N 0.868 121.213 120.570 -0.376 0.000 2.321 68 I HA 0.460 4.630 4.170 0.000 0.000 0.291 68 I C -0.884 174.996 176.117 -0.394 0.000 0.998 68 I CA -0.588 60.560 61.300 -0.253 0.000 1.227 68 I CB 1.171 39.101 38.000 -0.118 0.000 1.368 68 I HN 0.372 nan 8.210 nan 0.000 0.466 69 Y N 4.877 124.925 120.300 -0.420 0.000 2.468 69 Y HA 0.494 5.045 4.550 0.000 0.000 0.342 69 Y C -0.018 175.637 175.900 -0.409 0.000 1.021 69 Y CA -0.885 56.953 58.100 -0.438 0.000 1.079 69 Y CB 1.871 39.852 38.460 -0.799 0.000 1.226 69 Y HN 0.395 nan 8.280 nan 0.000 0.460 70 K N 1.734 122.036 120.400 -0.165 0.000 2.376 70 K HA 0.714 5.034 4.320 0.000 0.000 0.257 70 K C -2.012 174.586 176.600 -0.002 0.000 0.939 70 K CA -0.593 55.514 56.287 -0.300 0.000 0.809 70 K CB 1.278 33.168 32.500 -1.016 0.000 1.121 70 K HN 0.526 nan 8.250 nan 0.000 0.425 71 V N 4.266 124.220 119.914 0.067 0.000 2.347 71 V HA 0.267 4.387 4.120 0.000 0.000 0.280 71 V C -0.482 175.627 176.094 0.024 0.000 1.021 71 V CA -0.618 61.739 62.300 0.095 0.000 0.847 71 V CB 1.180 33.087 31.823 0.140 0.000 0.990 71 V HN 0.830 nan 8.190 nan 0.000 0.444 72 E N 5.682 125.904 120.200 0.037 0.000 2.145 72 E HA 0.540 4.891 4.350 0.000 0.000 0.270 72 E C -1.287 175.313 176.600 -0.001 0.000 0.906 72 E CA -0.648 55.733 56.400 -0.032 0.000 0.761 72 E CB 1.442 31.104 29.700 -0.063 0.000 1.116 72 E HN 0.658 nan 8.360 nan 0.000 0.408 73 I N 3.830 124.377 120.570 -0.038 0.000 2.339 73 I HA 0.115 4.285 4.170 0.000 0.000 0.290 73 I C -0.204 175.915 176.117 0.002 0.000 0.994 73 I CA -0.778 60.496 61.300 -0.043 0.000 1.191 73 I CB 1.343 39.274 38.000 -0.115 0.000 1.343 73 I HN 0.534 nan 8.210 nan 0.000 0.458 74 D N 4.934 125.354 120.400 0.033 0.000 2.498 74 D HA 0.013 4.653 4.640 0.000 0.000 0.229 74 D C 1.418 177.744 176.300 0.043 0.000 1.188 74 D CA -0.045 53.998 54.000 0.072 0.000 1.028 74 D CB 0.663 41.516 40.800 0.089 0.000 1.087 74 D HN 0.659 nan 8.370 nan 0.000 0.510 75 T N 0.321 114.907 114.554 0.053 0.000 2.942 75 T HA -0.115 4.235 4.350 0.000 0.000 0.265 75 T C 1.783 176.592 174.700 0.181 0.000 1.062 75 T CA 0.558 62.698 62.100 0.067 0.000 1.139 75 T CB -0.013 68.938 68.868 0.138 0.000 0.883 75 T HN 0.279 nan 8.240 nan 0.000 0.468 76 K N 1.200 121.710 120.400 0.184 0.000 2.026 76 K HA -0.086 4.235 4.320 0.000 0.000 0.208 76 K C 2.514 179.203 176.600 0.148 0.000 1.048 76 K CA 1.567 57.969 56.287 0.191 0.000 0.929 76 K CB -0.342 32.218 32.500 0.101 0.000 0.713 76 K HN 0.332 nan 8.250 nan 0.000 0.439 77 S N -0.007 115.752 115.700 0.099 0.000 2.399 77 S HA -0.156 4.314 4.470 0.000 0.000 0.231 77 S C 1.538 176.161 174.600 0.038 0.000 1.022 77 S CA 1.066 59.306 58.200 0.065 0.000 0.983 77 S CB -0.396 62.839 63.200 0.057 0.000 0.803 77 S HN 0.422 nan 8.310 nan 0.000 0.480 78 Y N 0.719 120.943 120.300 -0.126 0.000 2.163 78 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 78 Y C 1.776 177.500 175.900 -0.294 0.000 1.136 78 Y CA 1.239 59.171 58.100 -0.279 0.000 1.147 78 Y CB -0.452 37.732 38.460 -0.460 0.000 0.987 78 Y HN 0.273 nan 8.280 nan 0.000 0.509 79 W N 0.617 121.928 121.300 0.018 0.000 2.409 79 W HA -0.066 4.594 4.660 0.000 0.000 0.299 79 W C 2.385 178.855 176.519 -0.081 0.000 1.203 79 W CA 1.068 58.379 57.345 -0.057 0.000 1.298 79 W CB -0.203 29.288 29.460 0.052 0.000 1.127 79 W HN -0.144 nan 8.180 nan 0.000 0.528 80 K N 0.248 120.744 120.400 0.160 0.000 2.152 80 K HA -0.153 4.167 4.320 0.000 0.000 0.206 80 K C 2.159 178.768 176.600 0.015 0.000 1.048 80 K CA 1.442 57.779 56.287 0.083 0.000 0.933 80 K CB -0.429 32.111 32.500 0.066 0.000 0.721 80 K HN 0.117 nan 8.250 nan 0.000 0.447 81 A N 0.271 123.057 122.820 -0.056 0.000 2.066 81 A HA -0.076 4.245 4.320 0.000 0.000 0.218 81 A C 1.628 179.151 177.584 -0.103 0.000 1.157 81 A CA 1.079 53.061 52.037 -0.092 0.000 0.670 81 A CB -0.073 18.843 19.000 -0.141 0.000 0.804 81 A HN 0.099 nan 8.150 nan 0.000 0.453 82 L N -1.299 119.855 121.223 -0.114 0.000 2.567 82 L HA 0.272 4.613 4.340 0.000 0.000 0.225 82 L C 1.624 178.512 176.870 0.030 0.000 1.119 82 L CA 0.902 55.708 54.840 -0.058 0.000 0.871 82 L CB -0.648 41.384 42.059 -0.046 0.000 1.036 82 L HN 0.594 nan 8.230 nan 0.000 0.459 83 G N 0.376 109.200 108.800 0.041 0.000 2.160 83 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 83 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 83 G C 0.209 175.158 174.900 0.081 0.000 1.022 83 G CA 0.216 45.347 45.100 0.053 0.000 0.741 83 G HN 0.291 nan 8.290 nan 0.000 0.508 84 I N 0.759 121.408 120.570 0.133 0.000 2.406 84 I HA 0.430 4.600 4.170 0.000 0.000 0.290 84 I C 0.544 176.727 176.117 0.110 0.000 0.999 84 I CA -0.712 60.661 61.300 0.122 0.000 1.124 84 I CB 2.066 40.163 38.000 0.162 0.000 1.289 84 I HN 0.089 nan 8.210 nan 0.000 0.441 85 S N 7.767 123.507 115.700 0.066 0.000 2.448 85 S HA 0.392 4.862 4.470 0.000 0.000 0.279 85 S C -2.150 172.430 174.600 -0.033 0.000 1.195 85 S CA -1.073 57.158 58.200 0.050 0.000 1.051 85 S CB 0.338 63.578 63.200 0.067 0.000 0.948 85 S HN 0.367 nan 8.310 nan 0.000 0.493 86 P HA 0.307 nan 4.420 nan 0.000 0.285 86 P C 0.255 177.348 177.300 -0.346 0.000 1.285 86 P CA -0.700 62.248 63.100 -0.253 0.000 0.854 86 P CB 0.788 32.517 31.700 0.050 0.000 1.180 87 F N 0.558 120.053 119.950 -0.758 0.000 2.220 87 F HA 0.105 4.632 4.527 0.000 0.000 0.290 87 F C 0.869 176.380 175.800 -0.481 0.000 1.080 87 F CA 0.831 58.382 58.000 -0.748 0.000 1.318 87 F CB -0.632 37.725 39.000 -1.071 0.000 1.063 87 F HN 0.283 nan 8.300 nan 0.000 0.498 88 H N 0.685 119.658 119.070 -0.160 0.000 2.562 88 H HA 0.151 4.707 4.556 0.000 0.000 0.352 88 H C 1.213 176.425 175.328 -0.194 0.000 1.125 88 H CA -0.102 55.842 56.048 -0.174 0.000 1.379 88 H CB 0.749 30.578 29.762 0.113 0.000 1.464 88 H HN 0.066 nan 8.280 nan 0.000 0.563 89 E N 1.721 121.798 120.200 -0.206 0.000 2.072 89 E HA -0.079 4.271 4.350 0.000 0.000 0.191 89 E C 0.341 176.803 176.600 -0.229 0.000 0.985 89 E CA 1.226 57.461 56.400 -0.275 0.000 0.801 89 E CB 0.141 29.563 29.700 -0.463 0.000 0.750 89 E HN 0.776 nan 8.360 nan 0.000 0.452 90 H N -3.455 115.642 119.070 0.044 0.000 2.950 90 H HA 0.623 5.179 4.556 0.000 0.000 0.307 90 H C -1.336 173.918 175.328 -0.125 0.000 1.403 90 H CA -0.788 55.248 56.048 -0.020 0.000 1.145 90 H CB 0.812 30.553 29.762 -0.035 0.000 1.844 90 H HN -0.036 nan 8.280 nan 0.000 0.515 91 A N 1.084 123.858 122.820 -0.077 0.000 2.304 91 A HA 0.499 4.819 4.320 0.000 0.000 0.323 91 A C -0.439 177.071 177.584 -0.124 0.000 1.195 91 A CA -0.612 51.150 52.037 -0.458 0.000 0.826 91 A CB 0.928 19.320 19.000 -1.014 0.000 1.184 91 A HN 0.622 nan 8.150 nan 0.000 0.496 92 E N 0.982 121.176 120.200 -0.010 0.000 2.222 92 E HA 0.548 4.898 4.350 0.000 0.000 0.267 92 E C -1.485 175.148 176.600 0.055 0.000 0.884 92 E CA -0.733 55.667 56.400 0.000 0.000 0.764 92 E CB 2.494 32.197 29.700 0.004 0.000 1.169 92 E HN 0.372 nan 8.360 nan 0.000 0.413 93 V N 3.155 123.106 119.914 0.061 0.000 2.444 93 V HA 0.326 4.446 4.120 0.000 0.000 0.294 93 V C -0.596 175.616 176.094 0.196 0.000 1.022 93 V CA -0.772 61.618 62.300 0.151 0.000 0.850 93 V CB 1.688 33.606 31.823 0.159 0.000 0.992 93 V HN 0.400 nan 8.190 nan 0.000 0.426 94 V N 6.682 126.714 119.914 0.197 0.000 2.409 94 V HA 0.718 4.838 4.120 0.000 0.000 0.291 94 V C -0.516 175.752 176.094 0.290 0.000 1.020 94 V CA -0.493 61.899 62.300 0.154 0.000 0.848 94 V CB 1.228 33.113 31.823 0.102 0.000 0.990 94 V HN 0.826 nan 8.190 nan 0.000 0.430 95 F N 1.338 121.363 119.950 0.126 0.000 2.711 95 F HA 0.817 5.345 4.527 0.000 0.000 0.313 95 F C -0.485 175.395 175.800 0.133 0.000 1.141 95 F CA -0.846 57.225 58.000 0.118 0.000 0.941 95 F CB 1.665 40.725 39.000 0.100 0.000 1.349 95 F HN 0.218 nan 8.300 nan 0.000 0.464 96 T N 1.793 116.502 114.554 0.258 0.000 2.795 96 T HA 0.718 5.068 4.350 0.000 0.000 0.282 96 T C -0.352 174.491 174.700 0.239 0.000 0.980 96 T CA -0.325 61.851 62.100 0.126 0.000 1.012 96 T CB 1.288 70.222 68.868 0.110 0.000 0.936 96 T HN 0.899 nan 8.240 nan 0.000 0.457 97 A N 4.007 126.876 122.820 0.082 0.000 2.274 97 A HA 0.545 4.866 4.320 0.000 0.000 0.309 97 A C 0.158 177.769 177.584 0.045 0.000 1.226 97 A CA -0.668 51.361 52.037 -0.013 0.000 0.853 97 A CB 0.271 18.947 19.000 -0.540 0.000 1.146 97 A HN 0.805 nan 8.150 nan 0.000 0.518 98 N N 1.746 120.547 118.700 0.169 0.000 2.321 98 N HA 0.230 4.970 4.740 0.000 0.000 0.299 98 N C -1.667 173.915 175.510 0.121 0.000 1.048 98 N CA -0.508 52.616 53.050 0.123 0.000 0.836 98 N CB 1.453 40.029 38.487 0.149 0.000 1.269 98 N HN 0.572 nan 8.380 nan 0.000 0.486 99 D N 1.085 121.527 120.400 0.070 0.000 2.313 99 D HA 0.217 4.858 4.640 0.000 0.000 0.239 99 D C -0.488 175.845 176.300 0.055 0.000 1.142 99 D CA 0.245 54.286 54.000 0.068 0.000 0.847 99 D CB 0.837 41.665 40.800 0.047 0.000 1.082 99 D HN 0.464 nan 8.370 nan 0.000 0.480 100 S N 1.043 116.775 115.700 0.053 0.000 2.689 100 S HA 0.550 5.020 4.470 0.000 0.000 0.151 100 S C 0.246 174.861 174.600 0.025 0.000 1.155 100 S CA -0.356 57.865 58.200 0.036 0.000 1.144 100 S CB 0.317 63.540 63.200 0.038 0.000 1.526 100 S HN 0.736 nan 8.310 nan 0.000 0.419 101 G N 2.755 111.571 108.800 0.026 0.000 2.758 101 G HA2 0.005 3.966 3.960 0.000 0.000 0.686 101 G HA3 0.005 3.966 3.960 0.000 0.000 0.686 101 G C -3.152 171.763 174.900 0.025 0.000 1.389 101 G CA -0.637 44.474 45.100 0.019 0.000 0.845 101 G HN 0.629 nan 8.290 nan 0.000 0.572 102 P HA 0.430 nan 4.420 nan 0.000 0.276 102 P C -0.302 177.004 177.300 0.011 0.000 1.230 102 P CA 0.077 63.195 63.100 0.031 0.000 0.776 102 P CB 0.758 32.473 31.700 0.025 0.000 0.888 103 R N 1.870 122.387 120.500 0.028 0.000 2.680 103 R HA 0.570 4.910 4.340 0.000 0.000 0.269 103 R C -0.661 175.637 176.300 -0.003 0.000 1.026 103 R CA -0.954 55.117 56.100 -0.048 0.000 0.889 103 R CB 1.902 32.097 30.300 -0.175 0.000 1.241 103 R HN 0.393 nan 8.270 nan 0.000 0.463 104 R N 1.953 122.401 120.500 -0.086 0.000 2.494 104 R HA 0.379 4.719 4.340 0.000 0.000 0.305 104 R C -1.390 174.839 176.300 -0.119 0.000 0.959 104 R CA -0.615 55.475 56.100 -0.016 0.000 0.864 104 R CB 0.910 31.198 30.300 -0.021 0.000 1.159 104 R HN 0.632 nan 8.270 nan 0.000 0.446 105 Y N 1.143 121.431 120.300 -0.020 0.000 2.335 105 Y HA 0.331 4.881 4.550 0.000 0.000 0.338 105 Y C 0.259 176.096 175.900 -0.104 0.000 0.977 105 Y CA -0.290 57.769 58.100 -0.069 0.000 1.114 105 Y CB 2.367 40.777 38.460 -0.083 0.000 1.182 105 Y HN 0.362 nan 8.280 nan 0.000 0.463 106 T N 5.373 119.940 114.554 0.022 0.000 2.786 106 T HA 0.464 4.814 4.350 0.000 0.000 0.283 106 T C -0.508 174.166 174.700 -0.043 0.000 0.992 106 T CA -0.537 61.553 62.100 -0.017 0.000 0.954 106 T CB 0.384 69.237 68.868 -0.024 0.000 0.934 106 T HN 0.237 nan 8.240 nan 0.000 0.440 107 I N 3.444 123.977 120.570 -0.061 0.000 2.312 107 I HA 0.551 4.721 4.170 0.000 0.000 0.290 107 I C 0.488 176.574 176.117 -0.052 0.000 1.008 107 I CA -0.974 60.281 61.300 -0.074 0.000 1.226 107 I CB 0.418 38.370 38.000 -0.081 0.000 1.371 107 I HN 0.652 nan 8.210 nan 0.000 0.468 108 A N 5.640 128.439 122.820 -0.036 0.000 2.324 108 A HA 0.932 5.253 4.320 0.000 0.000 0.330 108 A C -0.355 177.223 177.584 -0.009 0.000 1.165 108 A CA -0.497 51.523 52.037 -0.028 0.000 0.813 108 A CB 1.417 20.405 19.000 -0.019 0.000 1.197 108 A HN 0.808 nan 8.150 nan 0.000 0.484 109 A N 1.303 124.114 122.820 -0.016 0.000 2.422 109 A HA 0.669 4.989 4.320 0.000 0.000 0.302 109 A C -1.423 176.173 177.584 0.020 0.000 1.041 109 A CA -0.407 51.638 52.037 0.013 0.000 0.708 109 A CB 1.240 20.224 19.000 -0.028 0.000 1.257 109 A HN 1.555 nan 8.150 nan 0.000 0.414 110 L N 3.198 124.468 121.223 0.079 0.000 2.319 110 L HA 0.694 5.035 4.340 0.000 0.000 0.281 110 L C -1.274 175.704 176.870 0.180 0.000 1.005 110 L CA -0.270 54.629 54.840 0.097 0.000 0.828 110 L CB 0.943 43.058 42.059 0.093 0.000 1.227 110 L HN 0.616 nan 8.230 nan 0.000 0.415 111 L N 4.171 125.521 121.223 0.211 0.000 2.317 111 L HA 0.725 5.066 4.340 0.000 0.000 0.281 111 L C 0.032 177.231 176.870 0.549 0.000 1.024 111 L CA -0.385 54.689 54.840 0.390 0.000 0.810 111 L CB 1.746 44.014 42.059 0.349 0.000 1.240 111 L HN 0.607 nan 8.230 nan 0.000 0.427 112 S N 1.501 117.475 115.700 0.457 0.000 2.632 112 S HA 0.472 4.943 4.470 0.000 0.000 0.289 112 S C -2.071 172.429 174.600 -0.167 0.000 1.115 112 S CA -0.945 57.351 58.200 0.159 0.000 0.889 112 S CB 2.402 65.663 63.200 0.103 0.000 1.116 112 S HN 0.355 nan 8.310 nan 0.000 0.486 113 P HA -0.043 nan 4.420 nan 0.000 0.215 113 P C 0.178 177.250 177.300 -0.380 0.000 1.153 113 P CA 1.419 64.012 63.100 -0.844 0.000 0.853 113 P CB 0.053 31.400 31.700 -0.590 0.000 0.788 114 Y N -1.872 118.381 120.300 -0.079 0.000 2.555 114 Y HA 0.442 4.992 4.550 0.000 0.000 0.259 114 Y C 0.760 176.747 175.900 0.145 0.000 1.179 114 Y CA -0.023 58.078 58.100 0.001 0.000 1.230 114 Y CB 0.555 38.928 38.460 -0.146 0.000 1.146 114 Y HN -0.151 nan 8.280 nan 0.000 0.526 115 S N -0.090 115.799 115.700 0.316 0.000 2.547 115 S HA 0.627 5.097 4.470 0.000 0.000 0.270 115 S C -1.840 172.910 174.600 0.250 0.000 1.150 115 S CA -0.547 57.799 58.200 0.243 0.000 0.850 115 S CB 0.806 64.076 63.200 0.117 0.000 1.118 115 S HN 0.175 nan 8.310 nan 0.000 0.461 116 Y N -0.169 120.165 120.300 0.055 0.000 2.571 116 Y HA 0.860 5.410 4.550 0.000 0.000 0.341 116 Y C -0.836 175.074 175.900 0.017 0.000 1.076 116 Y CA -0.928 57.191 58.100 0.032 0.000 1.029 116 Y CB 1.024 39.476 38.460 -0.014 0.000 1.308 116 Y HN 0.444 nan 8.280 nan 0.000 0.461 117 S N 1.038 116.851 115.700 0.188 0.000 2.566 117 S HA 0.761 5.231 4.470 0.000 0.000 0.298 117 S C -1.035 173.674 174.600 0.182 0.000 1.083 117 S CA -0.804 57.457 58.200 0.101 0.000 0.978 117 S CB 1.920 65.157 63.200 0.062 0.000 1.073 117 S HN 0.850 nan 8.310 nan 0.000 0.491 118 T N 1.488 116.125 114.554 0.139 0.000 2.912 118 T HA 0.705 5.055 4.350 0.000 0.000 0.299 118 T C -1.306 173.430 174.700 0.061 0.000 1.052 118 T CA -0.285 61.883 62.100 0.113 0.000 0.996 118 T CB 1.286 70.244 68.868 0.150 0.000 1.070 118 T HN 0.574 nan 8.240 nan 0.000 0.465 119 T N 2.678 117.251 114.554 0.031 0.000 2.900 119 T HA 0.793 5.143 4.350 0.000 0.000 0.295 119 T C -0.837 173.855 174.700 -0.013 0.000 1.044 119 T CA -0.718 61.389 62.100 0.012 0.000 0.995 119 T CB 1.672 70.544 68.868 0.007 0.000 1.072 119 T HN 0.881 nan 8.240 nan 0.000 0.473 120 A N 1.650 124.456 122.820 -0.023 0.000 2.330 120 A HA 0.773 5.093 4.320 0.000 0.000 0.327 120 A C -0.687 176.871 177.584 -0.044 0.000 1.155 120 A CA -0.662 51.345 52.037 -0.050 0.000 0.803 120 A CB 0.821 19.783 19.000 -0.063 0.000 1.208 120 A HN 0.680 nan 8.150 nan 0.000 0.477 121 V N 3.881 123.763 119.914 -0.054 0.000 2.326 121 V HA 0.307 4.427 4.120 0.000 0.000 0.281 121 V C -0.987 175.043 176.094 -0.106 0.000 1.015 121 V CA -0.332 61.931 62.300 -0.061 0.000 0.823 121 V CB 0.817 32.614 31.823 -0.044 0.000 1.009 121 V HN 0.673 nan 8.190 nan 0.000 0.436 122 I N 5.271 125.755 120.570 -0.144 0.000 2.312 122 I HA 0.575 4.746 4.170 0.000 0.000 0.290 122 I C 0.694 176.706 176.117 -0.175 0.000 1.008 122 I CA 0.012 61.158 61.300 -0.257 0.000 1.226 122 I CB 1.521 39.323 38.000 -0.330 0.000 1.371 122 I HN 0.791 nan 8.210 nan 0.000 0.468 123 T N 2.032 116.490 114.554 -0.160 0.000 2.926 123 T HA 0.639 4.989 4.350 0.000 0.000 0.289 123 T C 0.013 174.660 174.700 -0.089 0.000 1.054 123 T CA -0.932 61.108 62.100 -0.100 0.000 1.015 123 T CB 1.439 70.268 68.868 -0.065 0.000 1.167 123 T HN 0.352 nan 8.240 nan 0.000 0.526 124 N N 0.000 118.666 118.700 -0.056 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667