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 1rnu_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSXXXXX XXXNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1 K CB 0.000 32.503 32.500 0.006 0.000 1.064 2 E N 0.995 121.199 120.200 0.007 0.000 2.301 2 E HA 0.324 4.667 4.350 -0.012 0.000 0.275 2 E C -0.225 176.382 176.600 0.011 0.000 1.030 2 E CA -0.756 55.649 56.400 0.009 0.000 0.852 2 E CB 0.796 30.501 29.700 0.008 0.000 1.060 2 E HN 0.656 nan 8.360 nan 0.000 0.401 3 T N -1.169 113.392 114.554 0.012 0.000 2.788 3 T HA 0.295 4.638 4.350 -0.012 0.000 0.287 3 T C 1.167 175.873 174.700 0.010 0.000 1.007 3 T CA -0.251 61.855 62.100 0.010 0.000 1.005 3 T CB 1.261 70.134 68.868 0.009 0.000 1.012 3 T HN 0.516 nan 8.240 nan 0.000 0.530 4 A N 0.621 123.441 122.820 -0.001 0.000 1.969 4 A HA 0.241 4.554 4.320 -0.012 0.000 0.218 4 A C 2.609 180.190 177.584 -0.005 0.000 1.169 4 A CA 1.565 53.590 52.037 -0.020 0.000 0.635 4 A CB -1.487 17.481 19.000 -0.053 0.000 0.810 4 A HN 1.178 nan 8.150 nan 0.000 0.445 5 A N -0.059 122.758 122.820 -0.005 0.000 1.898 5 A HA 0.203 4.516 4.320 -0.012 0.000 0.216 5 A C 2.497 180.132 177.584 0.085 0.000 1.181 5 A CA 1.919 53.966 52.037 0.016 0.000 0.620 5 A CB -0.983 18.009 19.000 -0.013 0.000 0.819 5 A HN 0.998 nan 8.150 nan 0.000 0.442 6 A N -0.122 122.731 122.820 0.055 0.000 1.902 6 A HA -0.170 4.143 4.320 -0.012 0.000 0.217 6 A C 2.136 179.754 177.584 0.057 0.000 1.181 6 A CA 2.021 54.091 52.037 0.055 0.000 0.623 6 A CB -0.461 18.557 19.000 0.030 0.000 0.818 6 A HN 0.565 nan 8.150 nan 0.000 0.443 7 K N -1.440 118.988 120.400 0.046 0.000 2.057 7 K HA -0.173 4.139 4.320 -0.012 0.000 0.207 7 K C 1.818 178.435 176.600 0.028 0.000 1.049 7 K CA 1.647 57.946 56.287 0.019 0.000 0.931 7 K CB -0.367 32.142 32.500 0.014 0.000 0.714 7 K HN 0.385 nan 8.250 nan 0.000 0.440 8 F N 2.270 122.210 119.950 -0.018 0.000 2.091 8 F HA -0.231 4.285 4.527 -0.017 0.000 0.299 8 F C 1.816 177.659 175.800 0.072 0.000 1.103 8 F CA 2.056 60.102 58.000 0.076 0.000 1.228 8 F CB -0.062 38.972 39.000 0.057 0.000 0.984 8 F HN 0.168 nan 8.300 nan 0.000 0.477 9 E N -0.175 120.149 120.200 0.206 0.000 2.051 9 E HA -0.259 4.084 4.350 -0.012 0.000 0.192 9 E C 2.329 178.920 176.600 -0.016 0.000 0.991 9 E CA 1.308 57.776 56.400 0.113 0.000 0.799 9 E CB -0.348 29.435 29.700 0.138 0.000 0.748 9 E HN 0.391 nan 8.360 nan 0.000 0.449 10 R N 0.993 121.474 120.500 -0.031 0.000 2.081 10 R HA -0.179 4.154 4.340 -0.012 0.000 0.235 10 R C 2.110 178.337 176.300 -0.121 0.000 1.131 10 R CA 1.595 57.665 56.100 -0.050 0.000 0.960 10 R CB 0.048 30.322 30.300 -0.043 0.000 0.856 10 R HN 0.223 nan 8.270 nan 0.000 0.436 11 Q N -1.489 118.131 119.800 -0.299 0.000 2.245 11 Q HA -0.079 4.254 4.340 -0.012 0.000 0.201 11 Q C 1.020 176.491 176.000 -0.881 0.000 0.955 11 Q CA 0.845 56.294 55.803 -0.589 0.000 0.870 11 Q CB 0.393 28.616 28.738 -0.859 0.000 0.945 11 Q HN 0.586 nan 8.270 nan 0.000 0.461 12 H N -2.051 116.730 119.070 -0.482 0.000 3.241 12 H HA 0.245 4.791 4.556 -0.016 0.000 0.260 12 H C 0.136 175.319 175.328 -0.242 0.000 1.084 12 H CA 0.009 55.694 56.048 -0.606 0.000 1.203 12 H CB 0.907 30.071 29.762 -0.996 0.000 1.524 12 H HN 0.089 nan 8.280 nan 0.000 0.521 13 M N 1.425 121.026 119.600 0.002 0.000 2.209 13 M HA 0.207 4.680 4.480 -0.012 0.000 0.355 13 M C -0.532 175.847 176.300 0.132 0.000 1.171 13 M CA -0.137 55.212 55.300 0.082 0.000 1.069 13 M CB 1.364 34.023 32.600 0.099 0.000 1.622 13 M HN 0.020 nan 8.290 nan 0.000 0.459 14 D N 1.812 122.282 120.400 0.118 0.000 2.823 14 D HA 0.266 4.899 4.640 -0.012 0.000 0.255 14 D C -0.580 175.834 176.300 0.190 0.000 1.257 14 D CA 0.004 54.087 54.000 0.137 0.000 0.803 14 D CB 0.811 41.700 40.800 0.148 0.000 1.384 14 D HN 0.423 nan 8.370 nan 0.000 0.541 25 Y N 0.492 120.781 120.300 -0.018 0.000 2.165 25 Y HA -0.171 4.371 4.550 -0.013 0.000 0.286 25 Y C 1.751 177.606 175.900 -0.075 0.000 1.155 25 Y CA 1.998 60.062 58.100 -0.060 0.000 1.164 25 Y CB -0.338 38.084 38.460 -0.063 0.000 0.978 25 Y HN 0.687 nan 8.280 nan 0.000 0.513 26 c N 0.719 119.339 118.600 0.032 0.000 2.446 26 c HA -0.157 4.406 4.570 -0.012 0.000 0.277 26 c C 2.467 176.459 174.090 -0.163 0.000 1.275 26 c CA 1.295 57.575 56.329 -0.083 0.000 1.727 26 c CB -1.331 41.239 42.510 0.099 0.000 2.010 26 c HN 0.637 nan 8.230 nan 0.000 0.486 27 N N 0.783 119.493 118.700 0.018 0.000 2.120 27 N HA -0.162 4.571 4.740 -0.012 0.000 0.188 27 N C 1.713 177.192 175.510 -0.051 0.000 1.024 27 N CA 1.329 54.425 53.050 0.076 0.000 0.852 27 N CB -0.617 37.937 38.487 0.112 0.000 1.003 27 N HN 0.622 nan 8.380 nan 0.000 0.424 28 Q N -0.274 119.453 119.800 -0.123 0.000 2.049 28 Q HA 0.093 4.426 4.340 -0.012 0.000 0.198 28 Q C 1.752 177.597 176.000 -0.258 0.000 0.971 28 Q CA 1.173 56.878 55.803 -0.162 0.000 0.833 28 Q CB -0.010 28.634 28.738 -0.158 0.000 0.896 28 Q HN 0.155 nan 8.270 nan 0.000 0.434 29 M N -0.739 118.581 119.600 -0.467 0.000 2.288 29 M HA -0.024 4.449 4.480 -0.012 0.000 0.266 29 M C 1.834 177.963 176.300 -0.286 0.000 1.072 29 M CA 1.028 55.984 55.300 -0.574 0.000 1.132 29 M CB -0.485 31.353 32.600 -1.269 0.000 1.386 29 M HN 0.370 nan 8.290 nan 0.000 0.432 30 M N -0.138 119.341 119.600 -0.201 0.000 2.213 30 M HA -0.192 4.280 4.480 -0.012 0.000 0.263 30 M C 2.045 178.305 176.300 -0.066 0.000 1.062 30 M CA 1.387 56.626 55.300 -0.102 0.000 1.105 30 M CB -1.114 31.301 32.600 -0.308 0.000 1.385 30 M HN 0.274 nan 8.290 nan 0.000 0.417 31 K N 0.024 120.382 120.400 -0.069 0.000 2.021 31 K HA -0.056 4.257 4.320 -0.012 0.000 0.205 31 K C 2.000 178.574 176.600 -0.044 0.000 1.047 31 K CA 1.422 57.692 56.287 -0.029 0.000 0.943 31 K CB 0.103 32.590 32.500 -0.022 0.000 0.725 31 K HN 0.131 nan 8.250 nan 0.000 0.439 32 S N 1.092 116.743 115.700 -0.081 0.000 2.374 32 S HA -0.075 4.388 4.470 -0.012 0.000 0.227 32 S C 1.553 176.118 174.600 -0.057 0.000 1.037 32 S CA 1.102 59.256 58.200 -0.078 0.000 1.024 32 S CB -0.136 62.991 63.200 -0.121 0.000 0.861 32 S HN 0.286 nan 8.310 nan 0.000 0.456 33 R N 1.630 122.098 120.500 -0.052 0.000 2.391 33 R HA 0.199 4.532 4.340 -0.012 0.000 0.249 33 R C 0.284 176.567 176.300 -0.029 0.000 0.957 33 R CA -0.105 55.979 56.100 -0.026 0.000 1.093 33 R CB -1.552 28.762 30.300 0.024 0.000 1.156 33 R HN 0.606 nan 8.270 nan 0.000 0.526 34 N N 0.617 119.303 118.700 -0.024 0.000 2.758 34 N HA -0.210 4.523 4.740 -0.012 0.000 0.248 34 N C -0.190 175.307 175.510 -0.021 0.000 1.076 34 N CA -0.062 52.979 53.050 -0.016 0.000 0.696 34 N CB -0.533 37.944 38.487 -0.016 0.000 0.979 34 N HN 0.128 nan 8.380 nan 0.000 0.550 35 L N -0.384 120.824 121.223 -0.024 0.000 2.425 35 L HA 0.140 4.473 4.340 -0.012 0.000 0.215 35 L C 2.037 178.917 176.870 0.017 0.000 1.065 35 L CA 1.749 56.569 54.840 -0.033 0.000 0.842 35 L CB 0.223 42.233 42.059 -0.081 0.000 1.033 35 L HN 0.480 nan 8.230 nan 0.000 0.474 36 T N -5.156 109.427 114.554 0.049 0.000 3.296 36 T HA 0.204 4.547 4.350 -0.012 0.000 0.285 36 T C 1.177 175.972 174.700 0.158 0.000 1.014 36 T CA -0.393 61.784 62.100 0.128 0.000 0.920 36 T CB 0.082 69.057 68.868 0.179 0.000 1.143 36 T HN -0.005 nan 8.240 nan 0.000 0.522 37 K N 1.595 122.060 120.400 0.108 0.000 2.167 37 K HA 0.004 4.317 4.320 -0.012 0.000 0.203 37 K C 0.806 177.527 176.600 0.202 0.000 1.052 37 K CA 1.478 57.839 56.287 0.124 0.000 0.956 37 K CB 0.140 32.677 32.500 0.062 0.000 0.735 37 K HN 0.528 nan 8.250 nan 0.000 0.451 38 D N -0.852 119.616 120.400 0.114 0.000 2.599 38 D HA 0.076 4.708 4.640 -0.012 0.000 0.249 38 D C -0.023 176.088 176.300 -0.315 0.000 1.313 38 D CA -0.346 53.639 54.000 -0.026 0.000 0.815 38 D CB 0.342 41.117 40.800 -0.042 0.000 1.077 38 D HN -0.076 nan 8.370 nan 0.000 0.492 39 R N -0.996 119.402 120.500 -0.170 0.000 2.774 39 R HA 0.446 4.779 4.340 -0.012 0.000 0.279 39 R C -1.992 174.385 176.300 0.128 0.000 1.022 39 R CA -0.649 55.338 56.100 -0.188 0.000 0.855 39 R CB 0.870 31.103 30.300 -0.111 0.000 1.279 39 R HN 0.074 nan 8.270 nan 0.000 0.485 40 c N 2.044 120.734 118.600 0.151 0.000 2.298 40 c HA 0.456 5.018 4.570 -0.012 0.000 0.323 40 c C -0.077 174.102 174.090 0.148 0.000 1.284 40 c CA -0.576 55.873 56.329 0.199 0.000 1.577 40 c CB 0.795 43.395 42.510 0.151 0.000 2.249 40 c HN 0.637 nan 8.230 nan 0.000 0.497 41 K N 4.345 124.863 120.400 0.198 0.000 2.227 41 K HA 0.294 4.607 4.320 -0.012 0.000 0.280 41 K C -1.828 174.892 176.600 0.200 0.000 1.041 41 K CA -1.146 55.222 56.287 0.135 0.000 0.905 41 K CB 1.213 33.755 32.500 0.070 0.000 1.068 41 K HN 0.261 nan 8.250 nan 0.000 0.470 42 P HA -0.166 nan 4.420 nan 0.000 0.215 42 P C -0.535 176.873 177.300 0.181 0.000 1.157 42 P CA 0.763 63.936 63.100 0.123 0.000 0.868 42 P CB 0.231 31.971 31.700 0.067 0.000 0.788 43 V N -1.943 118.045 119.914 0.123 0.000 3.049 43 V HA 0.579 4.692 4.120 -0.012 0.000 0.309 43 V C -0.749 175.341 176.094 -0.005 0.000 1.148 43 V CA -0.710 61.644 62.300 0.090 0.000 0.990 43 V CB 2.146 34.005 31.823 0.061 0.000 1.039 43 V HN -0.046 nan 8.190 nan 0.000 0.430 44 N N 0.170 118.816 118.700 -0.090 0.000 2.504 44 N HA 0.602 5.335 4.740 -0.012 0.000 0.268 44 N C -1.380 173.930 175.510 -0.332 0.000 1.184 44 N CA -0.256 52.643 53.050 -0.252 0.000 0.875 44 N CB 2.513 40.745 38.487 -0.425 0.000 1.630 44 N HN 0.722 nan 8.380 nan 0.000 0.486 45 T N 2.259 116.539 114.554 -0.457 0.000 2.807 45 T HA 0.540 4.882 4.350 -0.012 0.000 0.279 45 T C -0.990 173.315 174.700 -0.657 0.000 0.993 45 T CA -0.172 61.618 62.100 -0.517 0.000 0.970 45 T CB 0.198 68.615 68.868 -0.752 0.000 0.950 45 T HN 0.254 nan 8.240 nan 0.000 0.441 46 F N 1.608 121.412 119.950 -0.244 0.000 2.450 46 F HA 0.601 5.125 4.527 -0.005 0.000 0.332 46 F C 0.078 175.627 175.800 -0.418 0.000 1.093 46 F CA -0.985 56.854 58.000 -0.268 0.000 1.003 46 F CB 1.448 40.375 39.000 -0.123 0.000 1.151 46 F HN 0.175 nan 8.300 nan 0.000 0.474 47 V N 3.243 123.048 119.914 -0.183 0.000 2.417 47 V HA 0.237 4.350 4.120 -0.012 0.000 0.291 47 V C 0.058 176.029 176.094 -0.206 0.000 1.024 47 V CA -0.736 61.466 62.300 -0.163 0.000 0.861 47 V CB 1.277 33.124 31.823 0.040 0.000 0.985 47 V HN 0.709 nan 8.190 nan 0.000 0.436 48 H N 2.438 121.557 119.070 0.082 0.000 2.524 48 H HA 0.371 4.921 4.556 -0.010 0.000 0.299 48 H C 0.257 175.615 175.328 0.050 0.000 1.074 48 H CA -0.188 55.891 56.048 0.051 0.000 1.115 48 H CB 0.457 30.220 29.762 0.002 0.000 1.522 48 H HN 0.595 nan 8.280 nan 0.000 0.543 49 E N 0.918 121.194 120.200 0.127 0.000 2.254 49 E HA 0.200 4.543 4.350 -0.012 0.000 0.258 49 E C 0.450 177.109 176.600 0.098 0.000 1.033 49 E CA -0.570 55.893 56.400 0.106 0.000 0.893 49 E CB 1.397 31.155 29.700 0.098 0.000 1.204 49 E HN 0.230 nan 8.360 nan 0.000 0.425 50 S N 0.129 115.878 115.700 0.082 0.000 2.585 50 S HA 0.038 4.501 4.470 -0.012 0.000 0.273 50 S C 1.164 175.814 174.600 0.083 0.000 1.339 50 S CA -0.614 57.631 58.200 0.074 0.000 1.028 50 S CB 0.689 63.924 63.200 0.058 0.000 0.906 50 S HN 0.478 nan 8.310 nan 0.000 0.528 51 L N 2.491 123.764 121.223 0.083 0.000 2.043 51 L HA -0.027 4.306 4.340 -0.012 0.000 0.212 51 L C 2.581 179.494 176.870 0.073 0.000 1.075 51 L CA 2.493 57.389 54.840 0.094 0.000 0.752 51 L CB -1.593 40.517 42.059 0.085 0.000 0.891 51 L HN 0.962 nan 8.230 nan 0.000 0.432 52 A N -1.068 121.784 122.820 0.054 0.000 1.933 52 A HA -0.196 4.117 4.320 -0.012 0.000 0.218 52 A C 1.934 179.541 177.584 0.040 0.000 1.175 52 A CA 1.791 53.851 52.037 0.039 0.000 0.628 52 A CB -0.726 18.294 19.000 0.033 0.000 0.814 52 A HN 0.539 nan 8.150 nan 0.000 0.444 53 D N -0.493 119.938 120.400 0.052 0.000 2.224 53 D HA -0.043 4.589 4.640 -0.012 0.000 0.205 53 D C 1.959 178.294 176.300 0.057 0.000 0.965 53 D CA 1.037 55.070 54.000 0.054 0.000 0.852 53 D CB -0.199 40.638 40.800 0.062 0.000 0.947 53 D HN 0.247 nan 8.370 nan 0.000 0.494 54 V N 0.748 120.706 119.914 0.074 0.000 2.379 54 V HA -0.195 3.917 4.120 -0.012 0.000 0.245 54 V C 2.368 178.471 176.094 0.015 0.000 1.044 54 V CA 1.345 63.696 62.300 0.084 0.000 1.036 54 V CB -0.450 31.476 31.823 0.172 0.000 0.664 54 V HN 0.153 nan 8.190 nan 0.000 0.453 55 Q N 0.017 119.817 119.800 -0.000 0.000 2.170 55 Q HA -0.155 4.178 4.340 -0.012 0.000 0.203 55 Q C 2.339 178.299 176.000 -0.066 0.000 0.976 55 Q CA 1.585 57.353 55.803 -0.058 0.000 0.858 55 Q CB -0.393 28.325 28.738 -0.032 0.000 0.907 55 Q HN 0.673 nan 8.270 nan 0.000 0.433 56 A N 0.279 123.084 122.820 -0.024 0.000 2.070 56 A HA -0.111 4.202 4.320 -0.012 0.000 0.220 56 A C 2.191 179.751 177.584 -0.040 0.000 1.159 56 A CA 0.947 52.975 52.037 -0.015 0.000 0.656 56 A CB -0.391 18.624 19.000 0.025 0.000 0.800 56 A HN 0.218 nan 8.150 nan 0.000 0.453 57 V N -1.122 118.758 119.914 -0.057 0.000 2.759 57 V HA -0.270 3.843 4.120 -0.012 0.000 0.256 57 V C 2.243 178.235 176.094 -0.170 0.000 1.080 57 V CA 1.667 63.920 62.300 -0.079 0.000 1.101 57 V CB -1.042 30.749 31.823 -0.053 0.000 0.698 57 V HN 0.706 nan 8.190 nan 0.000 0.477 58 c N 0.852 119.285 118.600 -0.278 0.000 2.466 58 c HA -0.016 4.547 4.570 -0.012 0.000 0.283 58 c C 2.273 175.968 174.090 -0.658 0.000 1.472 58 c CA 1.065 57.046 56.329 -0.580 0.000 1.765 58 c CB -1.561 40.666 42.510 -0.472 0.000 1.724 58 c HN 0.721 nan 8.230 nan 0.000 0.560 59 S N -1.623 113.899 115.700 -0.298 0.000 2.754 59 S HA 0.237 4.700 4.470 -0.012 0.000 0.247 59 S C 0.313 174.899 174.600 -0.023 0.000 1.031 59 S CA -0.414 57.691 58.200 -0.159 0.000 1.014 59 S CB 0.016 63.182 63.200 -0.056 0.000 0.918 59 S HN 0.680 nan 8.310 nan 0.000 0.519 60 Q N 1.613 121.387 119.800 -0.042 0.000 3.073 60 Q HA 0.375 4.708 4.340 -0.012 0.000 0.219 60 Q C -0.205 175.750 176.000 -0.075 0.000 1.167 60 Q CA -0.612 55.099 55.803 -0.153 0.000 0.334 60 Q CB 0.199 28.694 28.738 -0.404 0.000 5.769 60 Q HN 0.312 nan 8.270 nan 0.000 0.319 61 K N 2.168 122.416 120.400 -0.254 0.000 2.284 61 K HA 0.077 4.390 4.320 -0.012 0.000 0.287 61 K C -0.572 175.975 176.600 -0.088 0.000 1.081 61 K CA -0.007 56.199 56.287 -0.135 0.000 0.910 61 K CB 0.241 32.602 32.500 -0.232 0.000 1.088 61 K HN 0.348 nan 8.250 nan 0.000 0.478 62 N N 3.802 122.441 118.700 -0.102 0.000 2.483 62 N HA 0.085 4.817 4.740 -0.012 0.000 0.264 62 N C -0.703 174.630 175.510 -0.295 0.000 1.197 62 N CA -0.248 52.558 53.050 -0.405 0.000 0.927 62 N CB 0.664 38.994 38.487 -0.261 0.000 1.065 62 N HN 0.369 nan 8.380 nan 0.000 0.461 63 V N 0.057 119.753 119.914 -0.363 0.000 3.181 63 V HA 0.798 4.911 4.120 -0.012 0.000 0.308 63 V C -0.289 175.676 176.094 -0.216 0.000 1.214 63 V CA -1.245 60.920 62.300 -0.224 0.000 1.053 63 V CB 0.967 32.682 31.823 -0.180 0.000 1.069 63 V HN 0.702 nan 8.190 nan 0.000 0.441 64 A N 0.524 123.258 122.820 -0.143 0.000 2.388 64 A HA 0.619 4.932 4.320 -0.012 0.000 0.257 64 A C 0.419 177.938 177.584 -0.110 0.000 1.095 64 A CA -0.149 51.819 52.037 -0.115 0.000 0.791 64 A CB -0.022 18.930 19.000 -0.080 0.000 1.029 64 A HN 1.215 nan 8.150 nan 0.000 0.489 65 c N 1.827 120.370 118.600 -0.096 0.000 2.649 65 c HA 0.210 4.773 4.570 -0.012 0.000 0.377 65 c C 2.170 176.222 174.090 -0.063 0.000 1.321 65 c CA -0.675 55.605 56.329 -0.082 0.000 2.368 65 c CB 0.385 42.855 42.510 -0.068 0.000 2.597 65 c HN 1.016 nan 8.230 nan 0.000 0.678 66 K N 2.087 122.453 120.400 -0.056 0.000 2.173 66 K HA -0.182 4.131 4.320 -0.012 0.000 0.207 66 K C 1.397 177.974 176.600 -0.038 0.000 1.046 66 K CA 2.110 58.371 56.287 -0.042 0.000 0.929 66 K CB -0.474 32.006 32.500 -0.034 0.000 0.720 66 K HN 0.883 nan 8.250 nan 0.000 0.453 67 N N -0.818 117.856 118.700 -0.042 0.000 2.370 67 N HA 0.025 4.758 4.740 -0.012 0.000 0.198 67 N C 0.892 176.381 175.510 -0.034 0.000 1.156 67 N CA 0.923 53.951 53.050 -0.037 0.000 0.839 67 N CB -0.051 38.412 38.487 -0.041 0.000 0.989 67 N HN 0.192 nan 8.380 nan 0.000 0.468 68 G N -0.734 108.044 108.800 -0.038 0.000 2.175 68 G HA2 -0.314 3.639 3.960 -0.012 0.000 0.265 68 G HA3 -0.314 3.639 3.960 -0.012 0.000 0.265 68 G C -0.142 174.735 174.900 -0.037 0.000 0.979 68 G CA 0.397 45.474 45.100 -0.037 0.000 0.663 68 G HN 0.449 nan 8.290 nan 0.000 0.533 69 Q N -0.407 119.371 119.800 -0.037 0.000 2.317 69 Q HA 0.508 4.841 4.340 -0.012 0.000 0.229 69 Q C 0.794 176.765 176.000 -0.048 0.000 0.984 69 Q CA 0.323 56.108 55.803 -0.030 0.000 0.911 69 Q CB 0.729 29.457 28.738 -0.017 0.000 1.217 69 Q HN 0.142 nan 8.270 nan 0.000 0.501 70 T N 1.039 115.567 114.554 -0.043 0.000 3.215 70 T HA 0.047 4.390 4.350 -0.012 0.000 0.271 70 T C 0.545 175.185 174.700 -0.100 0.000 1.012 70 T CA -0.246 61.805 62.100 -0.082 0.000 0.899 70 T CB -0.120 68.713 68.868 -0.058 0.000 1.089 70 T HN 0.484 nan 8.240 nan 0.000 0.552 71 N N 0.488 119.163 118.700 -0.042 0.000 2.376 71 N HA 0.114 4.847 4.740 -0.012 0.000 0.249 71 N C -0.369 175.126 175.510 -0.024 0.000 1.140 71 N CA -0.341 52.747 53.050 0.063 0.000 0.870 71 N CB -0.554 38.037 38.487 0.173 0.000 1.124 71 N HN 0.171 nan 8.380 nan 0.000 0.505 72 c N 0.534 118.974 118.600 -0.267 0.000 2.397 72 c HA 0.606 5.169 4.570 -0.012 0.000 0.343 72 c C -0.811 172.911 174.090 -0.612 0.000 1.188 72 c CA -0.400 55.782 56.329 -0.246 0.000 1.992 72 c CB -0.068 42.334 42.510 -0.180 0.000 2.358 72 c HN 0.422 nan 8.230 nan 0.000 0.518 73 Y N 0.856 121.081 120.300 -0.126 0.000 2.421 73 Y HA 0.467 5.010 4.550 -0.012 0.000 0.339 73 Y C -0.063 175.740 175.900 -0.161 0.000 0.996 73 Y CA -0.433 57.587 58.100 -0.132 0.000 1.046 73 Y CB 1.179 39.564 38.460 -0.125 0.000 1.226 73 Y HN 0.620 nan 8.280 nan 0.000 0.445 74 Q N 2.203 121.960 119.800 -0.072 0.000 2.256 74 Q HA 0.537 4.870 4.340 -0.012 0.000 0.257 74 Q C -0.565 175.368 176.000 -0.112 0.000 0.936 74 Q CA -0.842 54.904 55.803 -0.095 0.000 0.903 74 Q CB 1.267 29.931 28.738 -0.123 0.000 1.263 74 Q HN 0.805 nan 8.270 nan 0.000 0.440 75 S N 2.823 118.505 115.700 -0.029 0.000 2.562 75 S HA 0.063 4.526 4.470 -0.012 0.000 0.281 75 S C 0.398 175.048 174.600 0.083 0.000 1.333 75 S CA -0.373 57.826 58.200 -0.001 0.000 1.052 75 S CB 0.348 63.595 63.200 0.078 0.000 0.884 75 S HN 0.672 nan 8.310 nan 0.000 0.506 76 Y N 2.071 122.456 120.300 0.142 0.000 2.242 76 Y HA -0.016 4.528 4.550 -0.009 0.000 0.291 76 Y C 1.868 177.911 175.900 0.238 0.000 1.137 76 Y CA 1.102 59.289 58.100 0.145 0.000 1.181 76 Y CB -0.606 37.906 38.460 0.088 0.000 0.989 76 Y HN 0.848 nan 8.280 nan 0.000 0.527 77 S N -1.006 114.880 115.700 0.309 0.000 2.718 77 S HA 0.507 4.970 4.470 -0.012 0.000 0.300 77 S C 0.052 174.569 174.600 -0.139 0.000 1.117 77 S CA -0.615 57.662 58.200 0.128 0.000 1.002 77 S CB 1.527 64.782 63.200 0.092 0.000 1.092 77 S HN 0.208 nan 8.310 nan 0.000 0.542 78 T N -0.476 113.875 114.554 -0.339 0.000 2.868 78 T HA 0.608 4.950 4.350 -0.012 0.000 0.292 78 T C -0.129 174.508 174.700 -0.105 0.000 1.028 78 T CA -0.618 61.264 62.100 -0.362 0.000 1.059 78 T CB 0.018 68.690 68.868 -0.326 0.000 0.991 78 T HN 0.664 nan 8.240 nan 0.000 0.531 79 M N 1.449 121.024 119.600 -0.041 0.000 2.619 79 M HA 0.395 4.868 4.480 -0.012 0.000 0.297 79 M C 0.024 176.353 176.300 0.048 0.000 1.229 79 M CA -0.916 54.401 55.300 0.028 0.000 0.860 79 M CB 2.675 35.315 32.600 0.066 0.000 1.741 79 M HN 0.752 nan 8.290 nan 0.000 0.462 80 S N 3.112 118.857 115.700 0.075 0.000 2.481 80 S HA 0.610 5.073 4.470 -0.012 0.000 0.276 80 S C -0.693 173.996 174.600 0.148 0.000 1.247 80 S CA -0.613 57.654 58.200 0.112 0.000 1.053 80 S CB -0.320 62.956 63.200 0.126 0.000 0.925 80 S HN 0.541 nan 8.310 nan 0.000 0.491 81 I N 1.736 122.385 120.570 0.132 0.000 2.969 81 I HA 0.696 4.859 4.170 -0.012 0.000 0.307 81 I C -0.870 175.316 176.117 0.114 0.000 1.149 81 I CA -0.763 60.572 61.300 0.059 0.000 1.008 81 I CB 2.471 40.494 38.000 0.037 0.000 1.232 81 I HN 0.331 nan 8.210 nan 0.000 0.435 82 T N 2.270 116.884 114.554 0.099 0.000 2.841 82 T HA 0.315 4.658 4.350 -0.012 0.000 0.285 82 T C -1.091 173.695 174.700 0.143 0.000 0.991 82 T CA -0.178 62.023 62.100 0.169 0.000 0.966 82 T CB 1.270 70.296 68.868 0.263 0.000 0.962 82 T HN 0.783 nan 8.240 nan 0.000 0.438 83 D N 1.368 121.832 120.400 0.107 0.000 2.210 83 D HA 0.464 5.097 4.640 -0.012 0.000 0.249 83 D C -0.767 175.610 176.300 0.128 0.000 1.078 83 D CA -0.355 53.690 54.000 0.074 0.000 0.875 83 D CB 0.646 41.484 40.800 0.063 0.000 1.175 83 D HN 0.465 nan 8.370 nan 0.000 0.440 84 c N 3.804 122.466 118.600 0.105 0.000 2.340 84 c HA 0.661 5.224 4.570 -0.012 0.000 0.323 84 c C -0.244 173.975 174.090 0.215 0.000 1.260 84 c CA -0.747 55.672 56.329 0.149 0.000 1.464 84 c CB 0.311 42.825 42.510 0.007 0.000 2.156 84 c HN 0.655 nan 8.230 nan 0.000 0.476 85 R N 1.989 122.683 120.500 0.323 0.000 2.532 85 R HA 0.338 4.671 4.340 -0.012 0.000 0.297 85 R C -0.422 176.001 176.300 0.206 0.000 0.984 85 R CA -0.217 56.033 56.100 0.250 0.000 0.884 85 R CB 0.839 31.218 30.300 0.132 0.000 1.182 85 R HN 0.804 nan 8.270 nan 0.000 0.442 86 E N 1.945 122.176 120.200 0.051 0.000 2.452 86 E HA -0.017 4.326 4.350 -0.012 0.000 0.261 86 E C -0.085 176.430 176.600 -0.141 0.000 0.987 86 E CA 0.516 56.743 56.400 -0.288 0.000 0.926 86 E CB 0.683 30.244 29.700 -0.232 0.000 0.934 86 E HN 0.688 nan 8.360 nan 0.000 0.452 87 T N 0.225 114.675 114.554 -0.172 0.000 2.813 87 T HA 0.126 4.469 4.350 -0.012 0.000 0.297 87 T C 1.368 176.024 174.700 -0.073 0.000 1.036 87 T CA -0.394 61.655 62.100 -0.085 0.000 1.044 87 T CB 1.296 70.119 68.868 -0.076 0.000 0.993 87 T HN 0.518 nan 8.240 nan 0.000 0.535 88 G N 0.346 109.121 108.800 -0.041 0.000 2.448 88 G HA2 -0.165 3.788 3.960 -0.012 0.000 0.219 88 G HA3 -0.165 3.788 3.960 -0.012 0.000 0.219 88 G C 1.606 176.485 174.900 -0.036 0.000 1.127 88 G CA 0.687 45.769 45.100 -0.031 0.000 0.766 88 G HN 0.877 nan 8.290 nan 0.000 0.552 89 S N -0.235 115.439 115.700 -0.042 0.000 2.527 89 S HA 0.186 4.649 4.470 -0.012 0.000 0.222 89 S C 1.301 175.868 174.600 -0.054 0.000 0.985 89 S CA 0.318 58.493 58.200 -0.041 0.000 0.921 89 S CB 0.063 63.242 63.200 -0.036 0.000 0.772 89 S HN 0.241 nan 8.310 nan 0.000 0.529 90 S N 1.894 117.544 115.700 -0.083 0.000 2.533 90 S HA 0.346 4.809 4.470 -0.012 0.000 0.282 90 S C -0.417 174.147 174.600 -0.059 0.000 1.304 90 S CA -0.281 57.856 58.200 -0.105 0.000 1.063 90 S CB 0.258 63.337 63.200 -0.202 0.000 0.881 90 S HN 0.523 nan 8.310 nan 0.000 0.493 91 K N 3.586 123.964 120.400 -0.038 0.000 2.550 91 K HA 0.211 4.523 4.320 -0.012 0.000 0.252 91 K C -1.603 175.015 176.600 0.030 0.000 0.943 91 K CA -0.785 55.507 56.287 0.008 0.000 0.806 91 K CB 0.979 33.481 32.500 0.003 0.000 1.289 91 K HN 0.680 nan 8.250 nan 0.000 0.435 92 Y N 5.653 125.942 120.300 -0.017 0.000 2.712 92 Y HA 0.035 4.579 4.550 -0.010 0.000 0.333 92 Y C -1.463 174.434 175.900 -0.005 0.000 1.225 92 Y CA -0.598 57.499 58.100 -0.005 0.000 1.499 92 Y CB 0.910 39.371 38.460 0.002 0.000 1.288 92 Y HN 0.542 nan 8.280 nan 0.000 0.575 93 P HA 0.015 nan 4.420 nan 0.000 0.251 93 P C -1.080 175.947 177.300 -0.455 0.000 1.223 93 P CA 0.411 62.866 63.100 -1.075 0.000 0.796 93 P CB 0.020 31.158 31.700 -0.936 0.000 1.068 94 N N 0.217 118.781 118.700 -0.227 0.000 3.229 94 N HA 0.197 4.929 4.740 -0.012 0.000 0.275 94 N C -0.224 175.237 175.510 -0.081 0.000 1.225 94 N CA -0.472 52.502 53.050 -0.126 0.000 1.119 94 N CB -0.731 37.700 38.487 -0.094 0.000 1.392 94 N HN -0.040 nan 8.380 nan 0.000 0.520 95 c N 0.978 119.550 118.600 -0.046 0.000 2.676 95 c HA 0.660 5.223 4.570 -0.012 0.000 0.416 95 c C 0.953 174.983 174.090 -0.100 0.000 1.299 95 c CA -0.661 55.638 56.329 -0.050 0.000 2.048 95 c CB -0.731 41.847 42.510 0.113 0.000 2.713 95 c HN 0.754 nan 8.230 nan 0.000 0.624 96 A N 2.025 124.653 122.820 -0.320 0.000 2.459 96 A HA 0.749 5.062 4.320 -0.012 0.000 0.296 96 A C -1.543 175.740 177.584 -0.501 0.000 1.039 96 A CA -0.392 51.506 52.037 -0.232 0.000 0.698 96 A CB 0.705 19.624 19.000 -0.135 0.000 1.261 96 A HN 0.771 nan 8.150 nan 0.000 0.405 97 Y N 0.729 121.046 120.300 0.028 0.000 2.485 97 Y HA 0.617 5.157 4.550 -0.016 0.000 0.345 97 Y C 0.277 176.204 175.900 0.046 0.000 0.998 97 Y CA -0.786 57.338 58.100 0.041 0.000 1.059 97 Y CB 2.163 40.657 38.460 0.056 0.000 1.234 97 Y HN 0.675 nan 8.280 nan 0.000 0.461 98 K N 1.104 121.614 120.400 0.185 0.000 2.227 98 K HA 0.404 4.717 4.320 -0.012 0.000 0.280 98 K C -0.997 175.710 176.600 0.178 0.000 1.041 98 K CA -0.128 56.242 56.287 0.137 0.000 0.905 98 K CB 0.744 33.299 32.500 0.091 0.000 1.068 98 K HN 0.617 nan 8.250 nan 0.000 0.470 99 T N 4.159 118.803 114.554 0.151 0.000 2.749 99 T HA 0.340 4.683 4.350 -0.012 0.000 0.287 99 T C -0.887 173.878 174.700 0.107 0.000 0.970 99 T CA -0.524 61.670 62.100 0.156 0.000 0.980 99 T CB 0.946 69.914 68.868 0.166 0.000 0.924 99 T HN 0.609 nan 8.240 nan 0.000 0.456 100 T N 3.749 118.365 114.554 0.102 0.000 2.847 100 T HA 0.381 4.724 4.350 -0.012 0.000 0.291 100 T C -0.345 174.394 174.700 0.065 0.000 0.998 100 T CA -0.754 61.389 62.100 0.071 0.000 0.967 100 T CB 1.646 70.555 68.868 0.067 0.000 0.954 100 T HN 0.439 nan 8.240 nan 0.000 0.441 101 Q N 2.323 122.148 119.800 0.040 0.000 2.259 101 Q HA 0.747 5.080 4.340 -0.012 0.000 0.249 101 Q C -0.898 175.125 176.000 0.038 0.000 0.914 101 Q CA -0.296 55.526 55.803 0.033 0.000 0.904 101 Q CB 0.975 29.706 28.738 -0.012 0.000 1.213 101 Q HN 0.909 nan 8.270 nan 0.000 0.428 102 A N 3.536 126.385 122.820 0.048 0.000 2.610 102 A HA 0.680 4.993 4.320 -0.012 0.000 0.291 102 A C -1.537 176.074 177.584 0.045 0.000 1.086 102 A CA -0.913 51.150 52.037 0.043 0.000 0.677 102 A CB 1.493 20.523 19.000 0.051 0.000 1.278 102 A HN 0.772 nan 8.150 nan 0.000 0.414 103 N N 0.594 119.311 118.700 0.029 0.000 2.483 103 N HA 0.529 5.262 4.740 -0.012 0.000 0.267 103 N C -1.094 174.411 175.510 -0.008 0.000 0.998 103 N CA -0.277 52.780 53.050 0.013 0.000 0.918 103 N CB 1.364 39.850 38.487 -0.002 0.000 1.215 103 N HN 0.529 nan 8.380 nan 0.000 0.500 104 K N 0.744 121.141 120.400 -0.004 0.000 2.482 104 K HA 0.385 4.698 4.320 -0.012 0.000 0.257 104 K C -0.880 175.689 176.600 -0.051 0.000 0.969 104 K CA -0.859 55.426 56.287 -0.003 0.000 0.842 104 K CB 1.822 34.370 32.500 0.081 0.000 1.359 104 K HN 0.484 nan 8.250 nan 0.000 0.441 105 H N 1.864 120.967 119.070 0.055 0.000 2.732 105 H HA 0.169 4.717 4.556 -0.013 0.000 0.351 105 H C 0.202 175.543 175.328 0.023 0.000 1.090 105 H CA 0.308 56.377 56.048 0.035 0.000 1.431 105 H CB 0.603 30.373 29.762 0.014 0.000 1.447 105 H HN 0.480 nan 8.280 nan 0.000 0.582 106 I N 0.288 120.917 120.570 0.098 0.000 2.648 106 I HA 0.532 4.695 4.170 -0.012 0.000 0.304 106 I C -0.574 175.450 176.117 -0.155 0.000 1.009 106 I CA -0.978 60.297 61.300 -0.042 0.000 1.114 106 I CB 1.813 39.818 38.000 0.010 0.000 1.293 106 I HN 0.302 nan 8.210 nan 0.000 0.449 107 I N 5.792 126.153 120.570 -0.349 0.000 2.418 107 I HA 0.507 4.670 4.170 -0.012 0.000 0.287 107 I C -0.464 175.402 176.117 -0.419 0.000 1.008 107 I CA -0.947 60.184 61.300 -0.282 0.000 1.104 107 I CB 1.978 39.853 38.000 -0.209 0.000 1.264 107 I HN 0.552 nan 8.210 nan 0.000 0.438 108 V N 2.577 122.336 119.914 -0.258 0.000 2.914 108 V HA 0.940 5.053 4.120 -0.012 0.000 0.314 108 V C -0.093 175.934 176.094 -0.112 0.000 1.084 108 V CA -0.735 61.428 62.300 -0.228 0.000 0.963 108 V CB 1.708 33.378 31.823 -0.254 0.000 1.025 108 V HN 0.750 nan 8.190 nan 0.000 0.432 109 A N 2.061 124.830 122.820 -0.086 0.000 2.301 109 A HA 0.791 5.104 4.320 -0.012 0.000 0.312 109 A C -0.147 177.345 177.584 -0.152 0.000 1.182 109 A CA -0.346 51.669 52.037 -0.038 0.000 0.826 109 A CB 0.585 19.615 19.000 0.050 0.000 1.134 109 A HN 1.164 nan 8.150 nan 0.000 0.501 110 c N 1.237 119.708 118.600 -0.214 0.000 2.561 110 c HA 0.875 5.438 4.570 -0.012 0.000 0.319 110 c C 0.049 173.799 174.090 -0.567 0.000 1.198 110 c CA -0.483 55.497 56.329 -0.581 0.000 1.665 110 c CB 1.021 42.868 42.510 -1.106 0.000 2.258 110 c HN 0.971 nan 8.230 nan 0.000 0.493 111 E N 0.010 119.932 120.200 -0.464 0.000 2.407 111 E HA 0.585 4.928 4.350 -0.012 0.000 0.279 111 E C -0.253 176.351 176.600 0.006 0.000 1.012 111 E CA -0.171 56.179 56.400 -0.083 0.000 0.800 111 E CB 2.323 32.016 29.700 -0.012 0.000 1.276 111 E HN 1.311 nan 8.360 nan 0.000 0.452 112 G N 1.180 110.069 108.800 0.149 0.000 2.610 112 G HA2 -0.167 3.786 3.960 -0.012 0.000 0.304 112 G HA3 -0.167 3.786 3.960 -0.012 0.000 0.304 112 G C -1.104 173.885 174.900 0.148 0.000 1.309 112 G CA -0.668 44.493 45.100 0.103 0.000 0.906 112 G HN 0.503 nan 8.290 nan 0.000 0.521 113 N N 1.542 120.287 118.700 0.076 0.000 2.558 113 N HA 0.581 5.313 4.740 -0.012 0.000 0.285 113 N C -2.141 173.390 175.510 0.034 0.000 1.112 113 N CA -0.868 52.215 53.050 0.057 0.000 0.857 113 N CB 1.958 40.462 38.487 0.028 0.000 1.376 113 N HN 0.755 nan 8.380 nan 0.000 0.526 114 P HA 0.011 nan 4.420 nan 0.000 0.271 114 P C -1.016 176.332 177.300 0.081 0.000 1.218 114 P CA -0.103 63.024 63.100 0.045 0.000 0.780 114 P CB 0.632 32.344 31.700 0.020 0.000 0.901 115 Y N 3.082 123.337 120.300 -0.075 0.000 2.674 115 Y HA 0.273 4.817 4.550 -0.011 0.000 0.354 115 Y C 0.292 176.111 175.900 -0.135 0.000 1.089 115 Y CA -0.237 57.802 58.100 -0.102 0.000 1.444 115 Y CB -0.404 37.983 38.460 -0.123 0.000 1.187 115 Y HN 0.224 nan 8.280 nan 0.000 0.523 116 V N 4.198 123.959 119.914 -0.255 0.000 3.102 116 V HA 0.731 4.844 4.120 -0.012 0.000 0.312 116 V C -2.901 172.940 176.094 -0.421 0.000 1.135 116 V CA -3.367 58.766 62.300 -0.278 0.000 1.022 116 V CB 2.002 33.729 31.823 -0.160 0.000 1.056 116 V HN 0.437 nan 8.190 nan 0.000 0.436 117 P HA 0.289 nan 4.420 nan 0.000 0.271 117 P C 0.489 177.350 177.300 -0.731 0.000 1.220 117 P CA 0.197 62.836 63.100 -0.769 0.000 0.768 117 P CB 1.039 32.007 31.700 -1.221 0.000 0.848 118 V N -0.460 119.149 119.914 -0.507 0.000 3.548 118 V HA 0.360 4.473 4.120 -0.012 0.000 0.279 118 V C 0.201 176.064 176.094 -0.385 0.000 1.446 118 V CA 0.582 62.672 62.300 -0.350 0.000 1.023 118 V CB -0.490 31.163 31.823 -0.285 0.000 0.820 118 V HN 0.461 nan 8.190 nan 0.000 0.438 119 H N -0.475 118.641 119.070 0.077 0.000 2.996 119 H HA 0.484 5.045 4.556 0.009 0.000 0.368 119 H C -1.947 173.534 175.328 0.255 0.000 1.185 119 H CA -0.788 55.410 56.048 0.250 0.000 1.160 119 H CB 2.436 32.264 29.762 0.111 0.000 1.820 119 H HN 0.230 nan 8.280 nan 0.000 0.547 120 F N 1.881 121.989 119.950 0.262 0.000 2.371 120 F HA 0.102 4.617 4.527 -0.019 0.000 0.363 120 F C 1.035 176.855 175.800 0.034 0.000 1.122 120 F CA -0.152 57.876 58.000 0.046 0.000 1.129 120 F CB 0.595 39.344 39.000 -0.418 0.000 1.173 120 F HN 0.608 nan 8.300 nan 0.000 0.489 121 D N 3.430 123.699 120.400 -0.218 0.000 2.197 121 D HA 0.371 5.004 4.640 -0.012 0.000 0.212 121 D C -0.151 176.090 176.300 -0.098 0.000 0.963 121 D CA 1.077 55.012 54.000 -0.108 0.000 0.864 121 D CB 0.407 41.129 40.800 -0.130 0.000 1.009 121 D HN 0.571 nan 8.370 nan 0.000 0.479 122 A N -1.087 121.581 122.820 -0.253 0.000 2.544 122 A HA 0.554 4.867 4.320 -0.012 0.000 0.291 122 A C -1.351 176.188 177.584 -0.076 0.000 1.055 122 A CA -0.438 51.570 52.037 -0.048 0.000 0.651 122 A CB 0.803 19.789 19.000 -0.024 0.000 1.296 122 A HN 0.147 nan 8.150 nan 0.000 0.431 123 S N -0.632 115.144 115.700 0.127 0.000 2.566 123 S HA 0.910 5.373 4.470 -0.012 0.000 0.298 123 S C -0.525 174.136 174.600 0.102 0.000 1.083 123 S CA -0.604 57.679 58.200 0.139 0.000 0.978 123 S CB 1.595 64.942 63.200 0.245 0.000 1.073 123 S HN 1.512 nan 8.310 nan 0.000 0.491 124 V N 0.000 119.986 119.914 0.120 0.000 2.409 124 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 124 V CA 0.000 62.372 62.300 0.120 0.000 1.235 124 V CB 0.000 31.867 31.823 0.074 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556