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 2rns_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 0.000 176.603 176.600 0.006 0.000 0.988 1 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1 K CB 0.000 32.503 32.500 0.004 0.000 1.064 2 E N 1.279 121.483 120.200 0.006 0.000 2.331 2 E HA 0.261 4.604 4.350 -0.012 0.000 0.272 2 E C -0.179 176.427 176.600 0.009 0.000 1.036 2 E CA -0.595 55.810 56.400 0.008 0.000 0.864 2 E CB 0.788 30.492 29.700 0.006 0.000 1.035 2 E HN 0.660 nan 8.360 nan 0.000 0.408 3 T N -0.968 113.592 114.554 0.010 0.000 2.788 3 T HA 0.272 4.615 4.350 -0.012 0.000 0.287 3 T C 1.189 175.894 174.700 0.008 0.000 1.007 3 T CA -0.227 61.878 62.100 0.009 0.000 1.005 3 T CB 1.302 70.174 68.868 0.007 0.000 1.012 3 T HN 0.494 nan 8.240 nan 0.000 0.530 4 A N 0.807 123.625 122.820 -0.003 0.000 1.933 4 A HA 0.220 4.532 4.320 -0.012 0.000 0.218 4 A C 2.616 180.196 177.584 -0.007 0.000 1.175 4 A CA 1.644 53.667 52.037 -0.024 0.000 0.628 4 A CB -1.487 17.475 19.000 -0.063 0.000 0.814 4 A HN 1.200 nan 8.150 nan 0.000 0.444 5 A N -0.185 122.631 122.820 -0.005 0.000 1.898 5 A HA 0.240 4.553 4.320 -0.012 0.000 0.216 5 A C 2.485 180.122 177.584 0.088 0.000 1.181 5 A CA 1.818 53.867 52.037 0.020 0.000 0.620 5 A CB -0.933 18.059 19.000 -0.014 0.000 0.819 5 A HN 0.976 nan 8.150 nan 0.000 0.442 6 A N 0.011 122.864 122.820 0.055 0.000 1.902 6 A HA -0.168 4.144 4.320 -0.012 0.000 0.217 6 A C 2.133 179.748 177.584 0.052 0.000 1.181 6 A CA 2.013 54.082 52.037 0.052 0.000 0.623 6 A CB -0.470 18.547 19.000 0.027 0.000 0.818 6 A HN 0.557 nan 8.150 nan 0.000 0.443 7 K N -1.429 118.997 120.400 0.042 0.000 2.057 7 K HA -0.179 4.133 4.320 -0.012 0.000 0.207 7 K C 1.818 178.429 176.600 0.019 0.000 1.049 7 K CA 1.692 57.988 56.287 0.014 0.000 0.931 7 K CB -0.371 32.138 32.500 0.013 0.000 0.714 7 K HN 0.390 nan 8.250 nan 0.000 0.440 8 F N 2.222 122.160 119.950 -0.019 0.000 2.095 8 F HA -0.217 4.300 4.527 -0.018 0.000 0.298 8 F C 1.800 177.638 175.800 0.063 0.000 1.104 8 F CA 2.027 60.070 58.000 0.072 0.000 1.232 8 F CB -0.065 38.969 39.000 0.057 0.000 0.987 8 F HN 0.161 nan 8.300 nan 0.000 0.475 9 E N -0.169 120.136 120.200 0.175 0.000 2.077 9 E HA -0.258 4.084 4.350 -0.012 0.000 0.193 9 E C 2.315 178.894 176.600 -0.035 0.000 0.989 9 E CA 1.302 57.754 56.400 0.087 0.000 0.800 9 E CB -0.323 29.453 29.700 0.127 0.000 0.746 9 E HN 0.404 nan 8.360 nan 0.000 0.452 10 R N 0.961 121.431 120.500 -0.049 0.000 2.092 10 R HA -0.151 4.181 4.340 -0.012 0.000 0.231 10 R C 2.084 178.304 176.300 -0.133 0.000 1.119 10 R CA 1.441 57.504 56.100 -0.062 0.000 0.970 10 R CB 0.077 30.347 30.300 -0.050 0.000 0.864 10 R HN 0.210 nan 8.270 nan 0.000 0.440 11 Q N -1.378 118.236 119.800 -0.310 0.000 2.245 11 Q HA -0.081 4.252 4.340 -0.012 0.000 0.201 11 Q C 0.969 176.453 176.000 -0.861 0.000 0.955 11 Q CA 0.854 56.303 55.803 -0.591 0.000 0.870 11 Q CB 0.393 28.621 28.738 -0.849 0.000 0.945 11 Q HN 0.579 nan 8.270 nan 0.000 0.461 12 H N -2.092 116.682 119.070 -0.493 0.000 3.440 12 H HA 0.240 4.786 4.556 -0.016 0.000 0.259 12 H C 0.118 175.290 175.328 -0.259 0.000 1.120 12 H CA -0.011 55.671 56.048 -0.610 0.000 1.191 12 H CB 0.892 30.058 29.762 -0.994 0.000 1.537 12 H HN 0.089 nan 8.280 nan 0.000 0.547 13 M N 1.427 121.015 119.600 -0.021 0.000 2.209 13 M HA 0.202 4.675 4.480 -0.012 0.000 0.355 13 M C -0.483 175.882 176.300 0.109 0.000 1.171 13 M CA -0.123 55.214 55.300 0.062 0.000 1.069 13 M CB 1.250 33.899 32.600 0.081 0.000 1.622 13 M HN 0.019 nan 8.290 nan 0.000 0.459 14 D N 1.803 122.253 120.400 0.083 0.000 2.823 14 D HA 0.267 4.899 4.640 -0.012 0.000 0.255 14 D C -0.578 175.811 176.300 0.148 0.000 1.257 14 D CA 0.001 54.060 54.000 0.098 0.000 0.803 14 D CB 0.795 41.654 40.800 0.098 0.000 1.384 14 D HN 0.428 nan 8.370 nan 0.000 0.541 25 Y N 0.459 120.749 120.300 -0.018 0.000 2.128 25 Y HA -0.158 4.384 4.550 -0.014 0.000 0.284 25 Y C 1.812 177.665 175.900 -0.079 0.000 1.154 25 Y CA 2.023 60.087 58.100 -0.060 0.000 1.149 25 Y CB -0.380 38.045 38.460 -0.059 0.000 0.976 25 Y HN 0.690 nan 8.280 nan 0.000 0.505 26 c N 0.703 119.322 118.600 0.030 0.000 2.453 26 c HA -0.160 4.402 4.570 -0.012 0.000 0.277 26 c C 2.460 176.446 174.090 -0.173 0.000 1.262 26 c CA 1.333 57.612 56.329 -0.082 0.000 1.718 26 c CB -1.336 41.234 42.510 0.101 0.000 2.031 26 c HN 0.636 nan 8.230 nan 0.000 0.480 27 N N 0.771 119.472 118.700 0.001 0.000 2.166 27 N HA -0.156 4.577 4.740 -0.012 0.000 0.186 27 N C 1.703 177.172 175.510 -0.068 0.000 1.019 27 N CA 1.252 54.332 53.050 0.050 0.000 0.856 27 N CB -0.611 37.940 38.487 0.107 0.000 0.993 27 N HN 0.599 nan 8.380 nan 0.000 0.426 28 Q N -0.203 119.517 119.800 -0.134 0.000 2.046 28 Q HA 0.093 4.425 4.340 -0.012 0.000 0.200 28 Q C 1.744 177.584 176.000 -0.267 0.000 0.975 28 Q CA 1.201 56.902 55.803 -0.171 0.000 0.836 28 Q CB -0.021 28.619 28.738 -0.165 0.000 0.896 28 Q HN 0.167 nan 8.270 nan 0.000 0.428 29 M N -0.816 118.495 119.600 -0.482 0.000 2.288 29 M HA -0.020 4.452 4.480 -0.012 0.000 0.266 29 M C 1.838 177.958 176.300 -0.301 0.000 1.072 29 M CA 1.020 55.967 55.300 -0.587 0.000 1.132 29 M CB -0.507 31.320 32.600 -1.289 0.000 1.386 29 M HN 0.358 nan 8.290 nan 0.000 0.432 30 M N -0.086 119.387 119.600 -0.213 0.000 2.159 30 M HA -0.197 4.276 4.480 -0.012 0.000 0.263 30 M C 2.053 178.308 176.300 -0.075 0.000 1.063 30 M CA 1.404 56.639 55.300 -0.107 0.000 1.110 30 M CB -1.136 31.276 32.600 -0.313 0.000 1.374 30 M HN 0.279 nan 8.290 nan 0.000 0.411 31 K N 0.065 120.418 120.400 -0.078 0.000 2.007 31 K HA -0.063 4.249 4.320 -0.012 0.000 0.206 31 K C 2.006 178.578 176.600 -0.048 0.000 1.047 31 K CA 1.470 57.736 56.287 -0.035 0.000 0.937 31 K CB 0.090 32.574 32.500 -0.027 0.000 0.718 31 K HN 0.131 nan 8.250 nan 0.000 0.438 32 S N 1.023 116.673 115.700 -0.084 0.000 2.387 32 S HA -0.073 4.390 4.470 -0.012 0.000 0.230 32 S C 1.543 176.107 174.600 -0.060 0.000 1.035 32 S CA 1.101 59.253 58.200 -0.080 0.000 1.014 32 S CB -0.129 62.998 63.200 -0.122 0.000 0.836 32 S HN 0.285 nan 8.310 nan 0.000 0.466 33 R N 1.603 122.070 120.500 -0.056 0.000 2.391 33 R HA 0.204 4.537 4.340 -0.012 0.000 0.249 33 R C 0.289 176.570 176.300 -0.032 0.000 0.957 33 R CA -0.114 55.968 56.100 -0.030 0.000 1.093 33 R CB -1.557 28.754 30.300 0.018 0.000 1.156 33 R HN 0.604 nan 8.270 nan 0.000 0.526 34 N N 0.616 119.300 118.700 -0.027 0.000 2.754 34 N HA -0.211 4.522 4.740 -0.012 0.000 0.248 34 N C -0.211 175.285 175.510 -0.023 0.000 1.093 34 N CA -0.059 52.980 53.050 -0.018 0.000 0.699 34 N CB -0.506 37.970 38.487 -0.019 0.000 1.016 34 N HN 0.113 nan 8.380 nan 0.000 0.552 35 L N -0.319 120.888 121.223 -0.027 0.000 2.425 35 L HA 0.139 4.472 4.340 -0.012 0.000 0.215 35 L C 2.115 178.994 176.870 0.015 0.000 1.065 35 L CA 1.818 56.637 54.840 -0.035 0.000 0.842 35 L CB 0.147 42.156 42.059 -0.082 0.000 1.033 35 L HN 0.485 nan 8.230 nan 0.000 0.474 36 T N -5.264 109.317 114.554 0.045 0.000 3.296 36 T HA 0.196 4.538 4.350 -0.012 0.000 0.285 36 T C 1.249 176.049 174.700 0.166 0.000 1.014 36 T CA -0.363 61.814 62.100 0.128 0.000 0.920 36 T CB 0.085 69.056 68.868 0.171 0.000 1.143 36 T HN 0.002 nan 8.240 nan 0.000 0.522 37 K N 1.675 122.142 120.400 0.112 0.000 2.116 37 K HA -0.007 4.305 4.320 -0.012 0.000 0.203 37 K C 0.898 177.625 176.600 0.211 0.000 1.052 37 K CA 1.542 57.908 56.287 0.132 0.000 0.952 37 K CB 0.105 32.643 32.500 0.064 0.000 0.729 37 K HN 0.520 nan 8.250 nan 0.000 0.446 38 D N -0.514 119.943 120.400 0.096 0.000 2.599 38 D HA 0.043 4.676 4.640 -0.012 0.000 0.249 38 D C -0.178 175.892 176.300 -0.383 0.000 1.313 38 D CA -0.461 53.490 54.000 -0.080 0.000 0.815 38 D CB 0.163 40.922 40.800 -0.069 0.000 1.077 38 D HN 0.144 nan 8.370 nan 0.000 0.492 39 R N -2.391 117.971 120.500 -0.229 0.000 2.829 39 R HA 0.549 4.881 4.340 -0.012 0.000 0.283 39 R C -1.782 174.598 176.300 0.134 0.000 1.013 39 R CA -0.914 55.057 56.100 -0.214 0.000 0.848 39 R CB 0.096 30.323 30.300 -0.122 0.000 1.291 39 R HN -0.046 nan 8.270 nan 0.000 0.496 40 c N 1.186 119.882 118.600 0.159 0.000 2.281 40 c HA 0.485 5.047 4.570 -0.012 0.000 0.323 40 c C -0.137 174.046 174.090 0.156 0.000 1.270 40 c CA -0.490 55.965 56.329 0.210 0.000 1.559 40 c CB 0.766 43.373 42.510 0.162 0.000 2.239 40 c HN 0.727 nan 8.230 nan 0.000 0.488 41 K N 4.350 124.869 120.400 0.199 0.000 2.258 41 K HA 0.265 4.577 4.320 -0.012 0.000 0.284 41 K C -1.776 174.943 176.600 0.198 0.000 1.051 41 K CA -1.067 55.300 56.287 0.134 0.000 0.923 41 K CB 1.093 33.635 32.500 0.070 0.000 1.046 41 K HN 0.285 nan 8.250 nan 0.000 0.474 42 P HA -0.136 nan 4.420 nan 0.000 0.216 42 P C -0.593 176.814 177.300 0.178 0.000 1.153 42 P CA 0.654 63.828 63.100 0.123 0.000 0.848 42 P CB 0.275 32.015 31.700 0.066 0.000 0.787 43 V N -1.646 118.343 119.914 0.125 0.000 2.971 43 V HA 0.583 4.695 4.120 -0.012 0.000 0.309 43 V C -0.797 175.297 176.094 -0.000 0.000 1.130 43 V CA -0.700 61.656 62.300 0.092 0.000 0.964 43 V CB 2.146 34.007 31.823 0.063 0.000 1.029 43 V HN -0.060 nan 8.190 nan 0.000 0.427 44 N N 0.251 118.900 118.700 -0.084 0.000 2.555 44 N HA 0.571 5.303 4.740 -0.012 0.000 0.265 44 N C -1.349 173.956 175.510 -0.341 0.000 1.135 44 N CA -0.248 52.651 53.050 -0.252 0.000 0.925 44 N CB 2.444 40.680 38.487 -0.418 0.000 1.662 44 N HN 0.720 nan 8.380 nan 0.000 0.489 45 T N 2.412 116.681 114.554 -0.474 0.000 2.797 45 T HA 0.544 4.887 4.350 -0.012 0.000 0.279 45 T C -0.966 173.333 174.700 -0.668 0.000 0.991 45 T CA -0.162 61.619 62.100 -0.532 0.000 0.979 45 T CB 0.231 68.629 68.868 -0.785 0.000 0.943 45 T HN 0.252 nan 8.240 nan 0.000 0.444 46 F N 1.649 121.460 119.950 -0.232 0.000 2.443 46 F HA 0.569 5.092 4.527 -0.006 0.000 0.335 46 F C 0.045 175.613 175.800 -0.386 0.000 1.104 46 F CA -1.015 56.831 58.000 -0.257 0.000 1.013 46 F CB 1.456 40.380 39.000 -0.127 0.000 1.136 46 F HN 0.183 nan 8.300 nan 0.000 0.470 47 V N 3.382 123.196 119.914 -0.166 0.000 2.398 47 V HA 0.241 4.353 4.120 -0.012 0.000 0.286 47 V C -0.066 175.903 176.094 -0.208 0.000 1.026 47 V CA -0.787 61.432 62.300 -0.135 0.000 0.868 47 V CB 1.094 32.950 31.823 0.056 0.000 0.982 47 V HN 0.666 nan 8.190 nan 0.000 0.443 48 H N 3.556 122.678 119.070 0.086 0.000 2.499 48 H HA 0.456 5.005 4.556 -0.011 0.000 0.262 48 H C -0.155 175.203 175.328 0.051 0.000 1.363 48 H CA -0.200 55.880 56.048 0.054 0.000 1.072 48 H CB 0.395 30.160 29.762 0.005 0.000 1.602 48 H HN 0.625 nan 8.280 nan 0.000 0.526 49 E N 0.724 120.999 120.200 0.124 0.000 2.378 49 E HA 0.237 4.579 4.350 -0.012 0.000 0.265 49 E C 0.125 176.782 176.600 0.094 0.000 0.932 49 E CA -0.763 55.699 56.400 0.103 0.000 0.795 49 E CB 1.998 31.757 29.700 0.098 0.000 1.296 49 E HN 0.308 nan 8.360 nan 0.000 0.438 50 S N 0.114 115.862 115.700 0.079 0.000 2.593 50 S HA 0.050 4.513 4.470 -0.012 0.000 0.269 50 S C 1.133 175.782 174.600 0.081 0.000 1.334 50 S CA -0.534 57.709 58.200 0.072 0.000 1.015 50 S CB 0.638 63.871 63.200 0.056 0.000 0.912 50 S HN 0.504 nan 8.310 nan 0.000 0.541 51 L N 2.349 123.620 121.223 0.079 0.000 2.083 51 L HA 0.070 4.402 4.340 -0.012 0.000 0.209 51 L C 2.565 179.477 176.870 0.071 0.000 1.083 51 L CA 2.359 57.253 54.840 0.091 0.000 0.752 51 L CB -1.564 40.545 42.059 0.083 0.000 0.899 51 L HN 0.954 nan 8.230 nan 0.000 0.433 52 A N -0.980 121.872 122.820 0.053 0.000 1.933 52 A HA -0.190 4.122 4.320 -0.012 0.000 0.218 52 A C 1.929 179.536 177.584 0.039 0.000 1.175 52 A CA 1.769 53.828 52.037 0.038 0.000 0.628 52 A CB -0.705 18.314 19.000 0.033 0.000 0.814 52 A HN 0.520 nan 8.150 nan 0.000 0.444 53 D N -0.529 119.901 120.400 0.050 0.000 2.224 53 D HA -0.044 4.589 4.640 -0.012 0.000 0.205 53 D C 1.949 178.283 176.300 0.057 0.000 0.965 53 D CA 1.028 55.060 54.000 0.054 0.000 0.852 53 D CB -0.147 40.689 40.800 0.060 0.000 0.947 53 D HN 0.247 nan 8.370 nan 0.000 0.494 54 V N 0.677 120.634 119.914 0.072 0.000 2.407 54 V HA -0.178 3.935 4.120 -0.012 0.000 0.245 54 V C 2.340 178.443 176.094 0.016 0.000 1.041 54 V CA 1.281 63.631 62.300 0.083 0.000 1.040 54 V CB -0.408 31.516 31.823 0.170 0.000 0.671 54 V HN 0.142 nan 8.190 nan 0.000 0.455 55 Q N 0.112 119.914 119.800 0.003 0.000 2.170 55 Q HA -0.142 4.190 4.340 -0.012 0.000 0.203 55 Q C 2.311 178.273 176.000 -0.064 0.000 0.976 55 Q CA 1.569 57.338 55.803 -0.056 0.000 0.858 55 Q CB -0.396 28.322 28.738 -0.032 0.000 0.907 55 Q HN 0.664 nan 8.270 nan 0.000 0.433 56 A N 0.307 123.114 122.820 -0.023 0.000 2.125 56 A HA -0.103 4.209 4.320 -0.012 0.000 0.219 56 A C 2.164 179.725 177.584 -0.038 0.000 1.156 56 A CA 0.899 52.927 52.037 -0.015 0.000 0.671 56 A CB -0.351 18.663 19.000 0.023 0.000 0.794 56 A HN 0.215 nan 8.150 nan 0.000 0.459 57 V N -1.199 118.682 119.914 -0.055 0.000 2.759 57 V HA -0.254 3.858 4.120 -0.012 0.000 0.256 57 V C 2.192 178.186 176.094 -0.166 0.000 1.080 57 V CA 1.606 63.861 62.300 -0.075 0.000 1.101 57 V CB -1.033 30.761 31.823 -0.049 0.000 0.698 57 V HN 0.701 nan 8.190 nan 0.000 0.477 58 c N 0.929 119.365 118.600 -0.273 0.000 2.485 58 c HA -0.009 4.554 4.570 -0.012 0.000 0.283 58 c C 2.280 175.972 174.090 -0.663 0.000 1.478 58 c CA 1.038 57.022 56.329 -0.575 0.000 1.741 58 c CB -1.635 40.600 42.510 -0.458 0.000 1.675 58 c HN 0.719 nan 8.230 nan 0.000 0.573 59 S N -1.648 113.870 115.700 -0.304 0.000 2.749 59 S HA 0.230 4.692 4.470 -0.012 0.000 0.246 59 S C 0.356 174.938 174.600 -0.030 0.000 1.023 59 S CA -0.406 57.692 58.200 -0.169 0.000 1.012 59 S CB 0.022 63.185 63.200 -0.061 0.000 0.942 59 S HN 0.684 nan 8.310 nan 0.000 0.531 60 Q N 1.585 121.358 119.800 -0.045 0.000 3.073 60 Q HA 0.378 4.711 4.340 -0.012 0.000 0.219 60 Q C -0.228 175.730 176.000 -0.070 0.000 1.167 60 Q CA -0.611 55.112 55.803 -0.132 0.000 0.334 60 Q CB 0.194 28.708 28.738 -0.373 0.000 5.769 60 Q HN 0.310 nan 8.270 nan 0.000 0.319 61 K N 2.128 122.373 120.400 -0.258 0.000 2.285 61 K HA 0.085 4.397 4.320 -0.012 0.000 0.286 61 K C -0.584 175.968 176.600 -0.080 0.000 1.072 61 K CA -0.004 56.203 56.287 -0.134 0.000 0.913 61 K CB 0.296 32.651 32.500 -0.242 0.000 1.067 61 K HN 0.343 nan 8.250 nan 0.000 0.479 62 N N 3.817 122.459 118.700 -0.096 0.000 2.468 62 N HA 0.087 4.820 4.740 -0.012 0.000 0.265 62 N C -0.698 174.638 175.510 -0.291 0.000 1.199 62 N CA -0.286 52.527 53.050 -0.394 0.000 0.928 62 N CB 0.641 38.975 38.487 -0.255 0.000 1.059 62 N HN 0.370 nan 8.380 nan 0.000 0.467 63 V N 0.143 119.841 119.914 -0.360 0.000 3.181 63 V HA 0.790 4.903 4.120 -0.012 0.000 0.308 63 V C -0.268 175.698 176.094 -0.213 0.000 1.214 63 V CA -1.260 60.907 62.300 -0.222 0.000 1.053 63 V CB 0.969 32.686 31.823 -0.176 0.000 1.069 63 V HN 0.686 nan 8.190 nan 0.000 0.441 64 A N 0.463 123.198 122.820 -0.142 0.000 2.388 64 A HA 0.588 4.900 4.320 -0.012 0.000 0.257 64 A C 0.444 177.963 177.584 -0.109 0.000 1.095 64 A CA -0.131 51.838 52.037 -0.113 0.000 0.791 64 A CB -0.120 18.833 19.000 -0.079 0.000 1.029 64 A HN 1.184 nan 8.150 nan 0.000 0.489 65 c N 1.979 120.521 118.600 -0.096 0.000 2.649 65 c HA 0.173 4.735 4.570 -0.012 0.000 0.377 65 c C 2.214 176.266 174.090 -0.063 0.000 1.321 65 c CA -0.615 55.665 56.329 -0.081 0.000 2.368 65 c CB 0.338 42.809 42.510 -0.066 0.000 2.597 65 c HN 1.027 nan 8.230 nan 0.000 0.678 66 K N 2.176 122.543 120.400 -0.055 0.000 2.127 66 K HA -0.182 4.130 4.320 -0.012 0.000 0.208 66 K C 1.520 178.098 176.600 -0.037 0.000 1.047 66 K CA 2.232 58.495 56.287 -0.041 0.000 0.927 66 K CB -0.530 31.950 32.500 -0.033 0.000 0.716 66 K HN 0.883 nan 8.250 nan 0.000 0.450 67 N N -0.814 117.863 118.700 -0.040 0.000 2.449 67 N HA -0.001 4.731 4.740 -0.012 0.000 0.191 67 N C 0.977 176.468 175.510 -0.032 0.000 1.161 67 N CA 1.128 54.157 53.050 -0.035 0.000 0.863 67 N CB -0.003 38.461 38.487 -0.039 0.000 0.980 67 N HN 0.241 nan 8.380 nan 0.000 0.458 68 G N -1.073 107.705 108.800 -0.037 0.000 2.179 68 G HA2 -0.282 3.671 3.960 -0.012 0.000 0.260 68 G HA3 -0.282 3.671 3.960 -0.012 0.000 0.260 68 G C -0.162 174.717 174.900 -0.035 0.000 0.977 68 G CA 0.221 45.300 45.100 -0.035 0.000 0.641 68 G HN 0.433 nan 8.290 nan 0.000 0.533 69 Q N -0.190 119.589 119.800 -0.035 0.000 2.317 69 Q HA 0.565 4.897 4.340 -0.012 0.000 0.229 69 Q C 0.581 176.553 176.000 -0.047 0.000 0.984 69 Q CA 0.301 56.087 55.803 -0.029 0.000 0.911 69 Q CB 0.893 29.622 28.738 -0.015 0.000 1.217 69 Q HN 0.124 nan 8.270 nan 0.000 0.501 70 T N 1.125 115.653 114.554 -0.043 0.000 3.228 70 T HA 0.056 4.398 4.350 -0.012 0.000 0.278 70 T C 0.436 175.076 174.700 -0.100 0.000 1.014 70 T CA -0.260 61.791 62.100 -0.082 0.000 0.904 70 T CB -0.115 68.717 68.868 -0.060 0.000 1.110 70 T HN 0.478 nan 8.240 nan 0.000 0.541 71 N N 0.581 119.257 118.700 -0.040 0.000 2.451 71 N HA 0.127 4.860 4.740 -0.012 0.000 0.264 71 N C -0.388 175.103 175.510 -0.032 0.000 1.167 71 N CA -0.325 52.762 53.050 0.063 0.000 0.898 71 N CB -0.555 38.038 38.487 0.177 0.000 1.176 71 N HN 0.169 nan 8.380 nan 0.000 0.507 72 c N 0.547 118.981 118.600 -0.277 0.000 2.454 72 c HA 0.616 5.178 4.570 -0.012 0.000 0.336 72 c C -0.831 172.892 174.090 -0.611 0.000 1.189 72 c CA -0.406 55.772 56.329 -0.252 0.000 1.877 72 c CB 0.010 42.412 42.510 -0.180 0.000 2.348 72 c HN 0.441 nan 8.230 nan 0.000 0.508 73 Y N 0.881 121.108 120.300 -0.121 0.000 2.457 73 Y HA 0.485 5.028 4.550 -0.012 0.000 0.343 73 Y C -0.078 175.727 175.900 -0.158 0.000 0.994 73 Y CA -0.472 57.551 58.100 -0.128 0.000 1.031 73 Y CB 1.231 39.620 38.460 -0.118 0.000 1.246 73 Y HN 0.614 nan 8.280 nan 0.000 0.449 74 Q N 2.061 121.821 119.800 -0.067 0.000 2.282 74 Q HA 0.548 4.880 4.340 -0.012 0.000 0.260 74 Q C -0.625 175.309 176.000 -0.109 0.000 0.964 74 Q CA -0.864 54.883 55.803 -0.093 0.000 0.880 74 Q CB 1.350 30.014 28.738 -0.123 0.000 1.286 74 Q HN 0.808 nan 8.270 nan 0.000 0.445 75 S N 2.739 118.425 115.700 -0.024 0.000 2.564 75 S HA 0.079 4.542 4.470 -0.012 0.000 0.278 75 S C 0.411 175.061 174.600 0.083 0.000 1.333 75 S CA -0.376 57.825 58.200 0.002 0.000 1.048 75 S CB 0.366 63.611 63.200 0.075 0.000 0.900 75 S HN 0.672 nan 8.310 nan 0.000 0.505 76 Y N 2.161 122.547 120.300 0.142 0.000 2.181 76 Y HA -0.023 4.522 4.550 -0.010 0.000 0.288 76 Y C 1.928 177.965 175.900 0.229 0.000 1.146 76 Y CA 1.158 59.345 58.100 0.145 0.000 1.164 76 Y CB -0.668 37.844 38.460 0.088 0.000 0.982 76 Y HN 0.848 nan 8.280 nan 0.000 0.515 77 S N -0.850 115.028 115.700 0.298 0.000 2.722 77 S HA 0.493 4.956 4.470 -0.012 0.000 0.292 77 S C 0.082 174.591 174.600 -0.151 0.000 1.135 77 S CA -0.589 57.680 58.200 0.115 0.000 1.003 77 S CB 1.433 64.683 63.200 0.084 0.000 1.067 77 S HN 0.216 nan 8.310 nan 0.000 0.546 78 T N -0.555 113.801 114.554 -0.330 0.000 2.913 78 T HA 0.633 4.975 4.350 -0.012 0.000 0.287 78 T C -0.164 174.470 174.700 -0.110 0.000 1.008 78 T CA -0.698 61.180 62.100 -0.370 0.000 1.067 78 T CB 0.133 68.810 68.868 -0.318 0.000 0.996 78 T HN 0.654 nan 8.240 nan 0.000 0.513 79 M N 1.529 121.103 119.600 -0.043 0.000 2.591 79 M HA 0.404 4.877 4.480 -0.012 0.000 0.306 79 M C 0.082 176.413 176.300 0.053 0.000 1.190 79 M CA -0.928 54.390 55.300 0.029 0.000 0.889 79 M CB 2.634 35.274 32.600 0.068 0.000 1.728 79 M HN 0.752 nan 8.290 nan 0.000 0.458 80 S N 3.097 118.846 115.700 0.082 0.000 2.481 80 S HA 0.597 5.060 4.470 -0.012 0.000 0.276 80 S C -0.696 174.012 174.600 0.181 0.000 1.247 80 S CA -0.608 57.663 58.200 0.119 0.000 1.053 80 S CB -0.347 62.925 63.200 0.121 0.000 0.925 80 S HN 0.539 nan 8.310 nan 0.000 0.491 81 I N 1.789 122.459 120.570 0.166 0.000 2.865 81 I HA 0.684 4.846 4.170 -0.012 0.000 0.302 81 I C -0.831 175.381 176.117 0.158 0.000 1.140 81 I CA -0.756 60.615 61.300 0.119 0.000 1.021 81 I CB 2.496 40.544 38.000 0.079 0.000 1.233 81 I HN 0.331 nan 8.210 nan 0.000 0.427 82 T N 2.454 117.099 114.554 0.152 0.000 2.812 82 T HA 0.330 4.672 4.350 -0.012 0.000 0.282 82 T C -1.061 173.735 174.700 0.160 0.000 0.990 82 T CA -0.186 62.028 62.100 0.190 0.000 0.960 82 T CB 1.252 70.287 68.868 0.278 0.000 0.948 82 T HN 0.784 nan 8.240 nan 0.000 0.438 83 D N 1.354 121.825 120.400 0.120 0.000 2.177 83 D HA 0.466 5.098 4.640 -0.012 0.000 0.247 83 D C -0.789 175.593 176.300 0.136 0.000 1.063 83 D CA -0.388 53.662 54.000 0.084 0.000 0.867 83 D CB 0.663 41.506 40.800 0.071 0.000 1.168 83 D HN 0.477 nan 8.370 nan 0.000 0.445 84 c N 3.762 122.432 118.600 0.117 0.000 2.319 84 c HA 0.667 5.229 4.570 -0.012 0.000 0.323 84 c C -0.258 173.968 174.090 0.227 0.000 1.277 84 c CA -0.763 55.666 56.329 0.166 0.000 1.517 84 c CB 0.260 42.789 42.510 0.032 0.000 2.206 84 c HN 0.635 nan 8.230 nan 0.000 0.486 85 R N 1.988 122.676 120.500 0.313 0.000 2.513 85 R HA 0.342 4.674 4.340 -0.012 0.000 0.301 85 R C -0.356 176.063 176.300 0.197 0.000 0.968 85 R CA -0.171 56.072 56.100 0.237 0.000 0.872 85 R CB 0.727 31.104 30.300 0.128 0.000 1.177 85 R HN 0.808 nan 8.270 nan 0.000 0.444 86 E N 2.017 122.247 120.200 0.050 0.000 2.414 86 E HA -0.002 4.340 4.350 -0.012 0.000 0.263 86 E C -0.177 176.328 176.600 -0.158 0.000 1.000 86 E CA 0.402 56.621 56.400 -0.301 0.000 0.914 86 E CB 0.661 30.219 29.700 -0.237 0.000 0.948 86 E HN 0.724 nan 8.360 nan 0.000 0.444 87 T N 0.481 114.922 114.554 -0.189 0.000 2.802 87 T HA 0.119 4.462 4.350 -0.012 0.000 0.305 87 T C 1.348 176.001 174.700 -0.078 0.000 1.053 87 T CA -0.374 61.669 62.100 -0.094 0.000 1.058 87 T CB 1.312 70.130 68.868 -0.084 0.000 0.988 87 T HN 0.522 nan 8.240 nan 0.000 0.539 88 G N 0.423 109.196 108.800 -0.044 0.000 2.432 88 G HA2 -0.169 3.783 3.960 -0.012 0.000 0.219 88 G HA3 -0.169 3.783 3.960 -0.012 0.000 0.219 88 G C 1.635 176.513 174.900 -0.037 0.000 1.135 88 G CA 0.677 45.758 45.100 -0.033 0.000 0.767 88 G HN 0.906 nan 8.290 nan 0.000 0.550 89 S N -0.234 115.441 115.700 -0.042 0.000 2.561 89 S HA 0.185 4.647 4.470 -0.012 0.000 0.225 89 S C 1.276 175.843 174.600 -0.054 0.000 0.977 89 S CA 0.362 58.538 58.200 -0.040 0.000 0.926 89 S CB 0.026 63.204 63.200 -0.035 0.000 0.769 89 S HN 0.237 nan 8.310 nan 0.000 0.533 90 S N 1.813 117.464 115.700 -0.082 0.000 2.549 90 S HA 0.371 4.833 4.470 -0.012 0.000 0.283 90 S C -0.437 174.130 174.600 -0.055 0.000 1.320 90 S CA -0.348 57.792 58.200 -0.100 0.000 1.058 90 S CB 0.340 63.423 63.200 -0.195 0.000 0.882 90 S HN 0.536 nan 8.310 nan 0.000 0.498 91 K N 3.592 123.971 120.400 -0.034 0.000 2.565 91 K HA 0.203 4.515 4.320 -0.012 0.000 0.251 91 K C -1.604 175.016 176.600 0.032 0.000 0.956 91 K CA -0.753 55.540 56.287 0.011 0.000 0.809 91 K CB 0.964 33.466 32.500 0.004 0.000 1.267 91 K HN 0.696 nan 8.250 nan 0.000 0.438 92 Y N 5.705 125.997 120.300 -0.014 0.000 2.712 92 Y HA 0.014 4.558 4.550 -0.011 0.000 0.333 92 Y C -1.322 174.576 175.900 -0.003 0.000 1.225 92 Y CA -0.517 57.581 58.100 -0.002 0.000 1.499 92 Y CB 0.890 39.352 38.460 0.004 0.000 1.288 92 Y HN 0.556 nan 8.280 nan 0.000 0.575 93 P HA -0.015 nan 4.420 nan 0.000 0.245 93 P C -1.050 175.970 177.300 -0.465 0.000 1.206 93 P CA 0.503 62.960 63.100 -1.073 0.000 0.781 93 P CB -0.022 31.136 31.700 -0.904 0.000 0.994 94 N N 0.268 118.829 118.700 -0.231 0.000 3.188 94 N HA 0.198 4.931 4.740 -0.012 0.000 0.279 94 N C -0.240 175.221 175.510 -0.082 0.000 1.213 94 N CA -0.475 52.499 53.050 -0.127 0.000 1.138 94 N CB -0.664 37.767 38.487 -0.093 0.000 1.417 94 N HN -0.023 nan 8.380 nan 0.000 0.526 95 c N 1.046 119.618 118.600 -0.046 0.000 2.676 95 c HA 0.667 5.229 4.570 -0.012 0.000 0.416 95 c C 0.959 174.998 174.090 -0.086 0.000 1.299 95 c CA -0.681 55.624 56.329 -0.039 0.000 2.048 95 c CB -0.746 41.845 42.510 0.135 0.000 2.713 95 c HN 0.740 nan 8.230 nan 0.000 0.624 96 A N 2.169 124.809 122.820 -0.300 0.000 2.455 96 A HA 0.790 5.103 4.320 -0.012 0.000 0.300 96 A C -1.574 175.713 177.584 -0.495 0.000 1.040 96 A CA -0.392 51.515 52.037 -0.217 0.000 0.697 96 A CB 0.787 19.711 19.000 -0.126 0.000 1.265 96 A HN 0.777 nan 8.150 nan 0.000 0.407 97 Y N 0.582 120.899 120.300 0.028 0.000 2.499 97 Y HA 0.606 5.146 4.550 -0.016 0.000 0.347 97 Y C 0.197 176.125 175.900 0.046 0.000 0.987 97 Y CA -0.821 57.303 58.100 0.041 0.000 1.044 97 Y CB 2.235 40.729 38.460 0.056 0.000 1.245 97 Y HN 0.679 nan 8.280 nan 0.000 0.461 98 K N 1.098 121.603 120.400 0.176 0.000 2.227 98 K HA 0.426 4.739 4.320 -0.012 0.000 0.280 98 K C -1.002 175.702 176.600 0.173 0.000 1.041 98 K CA -0.129 56.236 56.287 0.131 0.000 0.905 98 K CB 0.809 33.359 32.500 0.084 0.000 1.068 98 K HN 0.610 nan 8.250 nan 0.000 0.470 99 T N 4.205 118.849 114.554 0.149 0.000 2.749 99 T HA 0.331 4.674 4.350 -0.012 0.000 0.287 99 T C -0.847 173.919 174.700 0.109 0.000 0.970 99 T CA -0.494 61.700 62.100 0.156 0.000 0.980 99 T CB 0.912 69.879 68.868 0.166 0.000 0.924 99 T HN 0.622 nan 8.240 nan 0.000 0.456 100 T N 3.817 118.433 114.554 0.104 0.000 2.815 100 T HA 0.400 4.742 4.350 -0.012 0.000 0.289 100 T C -0.337 174.403 174.700 0.066 0.000 1.000 100 T CA -0.756 61.388 62.100 0.073 0.000 0.958 100 T CB 1.672 70.582 68.868 0.070 0.000 0.944 100 T HN 0.434 nan 8.240 nan 0.000 0.442 101 Q N 2.213 122.037 119.800 0.039 0.000 2.230 101 Q HA 0.762 5.094 4.340 -0.012 0.000 0.248 101 Q C -0.961 175.060 176.000 0.035 0.000 0.915 101 Q CA -0.345 55.475 55.803 0.028 0.000 0.900 101 Q CB 1.079 29.803 28.738 -0.022 0.000 1.229 101 Q HN 0.920 nan 8.270 nan 0.000 0.439 102 A N 3.424 126.272 122.820 0.048 0.000 2.601 102 A HA 0.652 4.964 4.320 -0.012 0.000 0.291 102 A C -1.565 176.047 177.584 0.046 0.000 1.075 102 A CA -0.917 51.147 52.037 0.044 0.000 0.671 102 A CB 1.427 20.460 19.000 0.055 0.000 1.277 102 A HN 0.770 nan 8.150 nan 0.000 0.417 103 N N 0.735 119.453 118.700 0.030 0.000 2.518 103 N HA 0.531 5.264 4.740 -0.012 0.000 0.254 103 N C -0.987 174.520 175.510 -0.005 0.000 0.979 103 N CA -0.246 52.813 53.050 0.014 0.000 0.930 103 N CB 1.260 39.746 38.487 -0.002 0.000 1.152 103 N HN 0.532 nan 8.380 nan 0.000 0.505 104 K N 0.684 121.083 120.400 -0.001 0.000 2.480 104 K HA 0.395 4.708 4.320 -0.012 0.000 0.258 104 K C -0.832 175.733 176.600 -0.058 0.000 0.990 104 K CA -0.870 55.416 56.287 -0.001 0.000 0.857 104 K CB 1.818 34.369 32.500 0.085 0.000 1.384 104 K HN 0.475 nan 8.250 nan 0.000 0.446 105 H N 1.677 120.779 119.070 0.054 0.000 2.732 105 H HA 0.177 4.725 4.556 -0.013 0.000 0.351 105 H C 0.200 175.539 175.328 0.018 0.000 1.090 105 H CA 0.229 56.297 56.048 0.033 0.000 1.431 105 H CB 0.644 30.413 29.762 0.011 0.000 1.447 105 H HN 0.479 nan 8.280 nan 0.000 0.582 106 I N 0.221 120.844 120.570 0.089 0.000 2.648 106 I HA 0.530 4.693 4.170 -0.012 0.000 0.304 106 I C -0.535 175.487 176.117 -0.158 0.000 1.009 106 I CA -0.956 60.312 61.300 -0.054 0.000 1.114 106 I CB 1.762 39.761 38.000 -0.002 0.000 1.293 106 I HN 0.312 nan 8.210 nan 0.000 0.449 107 I N 5.661 126.015 120.570 -0.360 0.000 2.447 107 I HA 0.500 4.662 4.170 -0.012 0.000 0.287 107 I C -0.529 175.340 176.117 -0.414 0.000 1.023 107 I CA -0.959 60.169 61.300 -0.287 0.000 1.083 107 I CB 1.995 39.866 38.000 -0.216 0.000 1.245 107 I HN 0.550 nan 8.210 nan 0.000 0.434 108 V N 2.558 122.323 119.914 -0.249 0.000 2.823 108 V HA 0.921 5.034 4.120 -0.012 0.000 0.312 108 V C -0.053 175.976 176.094 -0.109 0.000 1.072 108 V CA -0.740 61.429 62.300 -0.217 0.000 0.937 108 V CB 1.693 33.366 31.823 -0.250 0.000 1.013 108 V HN 0.754 nan 8.190 nan 0.000 0.430 109 A N 2.244 125.015 122.820 -0.080 0.000 2.309 109 A HA 0.766 5.078 4.320 -0.012 0.000 0.298 109 A C -0.093 177.402 177.584 -0.148 0.000 1.165 109 A CA -0.308 51.707 52.037 -0.036 0.000 0.821 109 A CB 0.427 19.459 19.000 0.054 0.000 1.102 109 A HN 1.154 nan 8.150 nan 0.000 0.500 110 c N 1.364 119.838 118.600 -0.210 0.000 2.561 110 c HA 0.860 5.423 4.570 -0.012 0.000 0.319 110 c C 0.042 173.775 174.090 -0.595 0.000 1.198 110 c CA -0.488 55.494 56.329 -0.579 0.000 1.665 110 c CB 1.020 42.897 42.510 -1.055 0.000 2.258 110 c HN 0.961 nan 8.230 nan 0.000 0.493 111 E N 0.119 120.015 120.200 -0.506 0.000 2.407 111 E HA 0.590 4.932 4.350 -0.012 0.000 0.279 111 E C -0.257 176.333 176.600 -0.016 0.000 1.012 111 E CA -0.216 56.113 56.400 -0.119 0.000 0.800 111 E CB 2.339 32.021 29.700 -0.031 0.000 1.276 111 E HN 1.292 nan 8.360 nan 0.000 0.452 112 G N 1.268 110.160 108.800 0.153 0.000 2.610 112 G HA2 -0.161 3.792 3.960 -0.012 0.000 0.304 112 G HA3 -0.161 3.792 3.960 -0.012 0.000 0.304 112 G C -1.123 173.867 174.900 0.151 0.000 1.309 112 G CA -0.727 44.436 45.100 0.106 0.000 0.906 112 G HN 0.508 nan 8.290 nan 0.000 0.521 113 N N 1.540 120.286 118.700 0.076 0.000 2.558 113 N HA 0.583 5.316 4.740 -0.012 0.000 0.285 113 N C -2.084 173.446 175.510 0.033 0.000 1.112 113 N CA -0.872 52.212 53.050 0.057 0.000 0.857 113 N CB 1.946 40.452 38.487 0.031 0.000 1.376 113 N HN 0.757 nan 8.380 nan 0.000 0.526 114 P HA 0.015 nan 4.420 nan 0.000 0.272 114 P C -1.087 176.261 177.300 0.080 0.000 1.223 114 P CA -0.110 63.016 63.100 0.043 0.000 0.784 114 P CB 0.655 32.367 31.700 0.019 0.000 0.923 115 Y N 2.597 122.853 120.300 -0.073 0.000 2.584 115 Y HA 0.320 4.863 4.550 -0.011 0.000 0.351 115 Y C 0.198 176.020 175.900 -0.129 0.000 1.030 115 Y CA -0.247 57.794 58.100 -0.097 0.000 1.332 115 Y CB -0.161 38.231 38.460 -0.114 0.000 1.148 115 Y HN 0.247 nan 8.280 nan 0.000 0.528 116 V N 4.311 124.072 119.914 -0.254 0.000 3.102 116 V HA 0.733 4.846 4.120 -0.012 0.000 0.312 116 V C -2.924 172.921 176.094 -0.415 0.000 1.135 116 V CA -3.340 58.794 62.300 -0.278 0.000 1.022 116 V CB 1.950 33.676 31.823 -0.162 0.000 1.056 116 V HN 0.500 nan 8.190 nan 0.000 0.436 117 P HA 0.277 nan 4.420 nan 0.000 0.267 117 P C 0.488 177.353 177.300 -0.725 0.000 1.205 117 P CA 0.252 62.897 63.100 -0.758 0.000 0.765 117 P CB 1.021 31.997 31.700 -1.207 0.000 0.828 118 V N -0.359 119.247 119.914 -0.512 0.000 3.548 118 V HA 0.359 4.472 4.120 -0.012 0.000 0.279 118 V C 0.174 176.033 176.094 -0.393 0.000 1.446 118 V CA 0.583 62.664 62.300 -0.365 0.000 1.023 118 V CB -0.447 31.182 31.823 -0.323 0.000 0.820 118 V HN 0.450 nan 8.190 nan 0.000 0.438 119 H N -0.335 118.774 119.070 0.066 0.000 2.996 119 H HA 0.492 5.054 4.556 0.009 0.000 0.368 119 H C -1.917 173.558 175.328 0.245 0.000 1.185 119 H CA -0.848 55.342 56.048 0.238 0.000 1.160 119 H CB 2.409 32.235 29.762 0.106 0.000 1.820 119 H HN 0.247 nan 8.280 nan 0.000 0.547 120 F N 1.962 122.068 119.950 0.260 0.000 2.371 120 F HA 0.102 4.618 4.527 -0.019 0.000 0.363 120 F C 1.051 176.868 175.800 0.028 0.000 1.122 120 F CA -0.142 57.884 58.000 0.043 0.000 1.129 120 F CB 0.589 39.336 39.000 -0.421 0.000 1.173 120 F HN 0.612 nan 8.300 nan 0.000 0.489 121 D N 3.522 123.786 120.400 -0.227 0.000 2.201 121 D HA 0.365 4.998 4.640 -0.012 0.000 0.209 121 D C -0.198 176.039 176.300 -0.104 0.000 0.961 121 D CA 1.033 54.966 54.000 -0.112 0.000 0.861 121 D CB 0.404 41.124 40.800 -0.132 0.000 0.997 121 D HN 0.577 nan 8.370 nan 0.000 0.486 122 A N -1.011 121.638 122.820 -0.285 0.000 2.549 122 A HA 0.539 4.852 4.320 -0.012 0.000 0.291 122 A C -1.299 176.223 177.584 -0.103 0.000 1.034 122 A CA -0.460 51.538 52.037 -0.065 0.000 0.655 122 A CB 0.777 19.756 19.000 -0.035 0.000 1.299 122 A HN 0.143 nan 8.150 nan 0.000 0.427 123 S N -0.517 115.256 115.700 0.122 0.000 2.568 123 S HA 0.920 5.383 4.470 -0.012 0.000 0.302 123 S C -0.495 174.165 174.600 0.100 0.000 1.082 123 S CA -0.603 57.679 58.200 0.136 0.000 1.009 123 S CB 1.636 64.984 63.200 0.247 0.000 1.069 123 S HN 1.570 nan 8.310 nan 0.000 0.500 124 V N 0.000 119.985 119.914 0.118 0.000 2.409 124 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 124 V CA 0.000 62.368 62.300 0.114 0.000 1.235 124 V CB 0.000 31.859 31.823 0.060 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556