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 1dpt_1_B DATA FIRST_RESID 1 DATA SEQUENCE PFLELDTNLP ANRVPAGLEK RLCAAAASIL GKPADRVNVT VRPGLAMALS DATA SEQUENCE GSTEPCAQLS ISSIGVVGTA EDNRSHSAHF FEFLTKELAL GQDRILIRFF DATA SEQUENCE PLESWQIGKI GTVMTFL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.142 177.300 -0.263 0.000 1.155 1 P CA 0.000 63.048 63.100 -0.086 0.000 0.800 1 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 2 F N 0.574 120.508 119.950 -0.027 0.000 2.477 2 F HA 0.588 5.115 4.527 0.000 0.000 0.335 2 F C -0.423 175.343 175.800 -0.057 0.000 1.130 2 F CA -0.545 57.431 58.000 -0.040 0.000 0.948 2 F CB 1.610 40.584 39.000 -0.044 0.000 1.154 2 F HN -0.028 nan 8.300 nan 0.000 0.439 3 L N 3.321 124.587 121.223 0.071 0.000 2.333 3 L HA 0.519 4.859 4.340 -0.000 0.000 0.280 3 L C -0.741 176.123 176.870 -0.009 0.000 1.004 3 L CA -0.402 54.423 54.840 -0.024 0.000 0.820 3 L CB 1.978 43.986 42.059 -0.086 0.000 1.247 3 L HN 0.525 nan 8.230 nan 0.000 0.416 4 E N 3.164 123.343 120.200 -0.034 0.000 2.191 4 E HA 0.582 4.932 4.350 -0.000 0.000 0.263 4 E C -1.439 175.128 176.600 -0.055 0.000 0.881 4 E CA -0.645 55.738 56.400 -0.028 0.000 0.757 4 E CB 2.490 32.177 29.700 -0.023 0.000 1.147 4 E HN 0.273 nan 8.360 nan 0.000 0.414 5 L N 3.452 124.649 121.223 -0.043 0.000 2.343 5 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 5 L C -1.382 175.468 176.870 -0.034 0.000 0.996 5 L CA -0.403 54.408 54.840 -0.049 0.000 0.831 5 L CB 1.128 43.164 42.059 -0.037 0.000 1.232 5 L HN 0.379 nan 8.230 nan 0.000 0.413 6 D N 2.786 123.164 120.400 -0.037 0.000 2.168 6 D HA 0.551 5.191 4.640 -0.000 0.000 0.246 6 D C -0.579 175.705 176.300 -0.025 0.000 1.050 6 D CA 0.081 54.065 54.000 -0.027 0.000 0.857 6 D CB 2.090 42.875 40.800 -0.024 0.000 1.169 6 D HN 0.517 nan 8.370 nan 0.000 0.453 7 T N 0.367 114.910 114.554 -0.018 0.000 2.894 7 T HA 0.208 4.558 4.350 -0.000 0.000 0.309 7 T C 0.167 174.860 174.700 -0.011 0.000 1.208 7 T CA -0.778 61.312 62.100 -0.016 0.000 1.016 7 T CB 0.808 69.666 68.868 -0.017 0.000 1.192 7 T HN 0.310 nan 8.240 nan 0.000 0.491 8 N N 3.523 122.217 118.700 -0.009 0.000 2.322 8 N HA 0.143 4.883 4.740 -0.000 0.000 0.194 8 N C 0.242 175.748 175.510 -0.006 0.000 1.126 8 N CA -0.164 52.882 53.050 -0.006 0.000 0.845 8 N CB -0.328 38.157 38.487 -0.004 0.000 0.976 8 N HN 0.508 nan 8.380 nan 0.000 0.475 9 L N 1.861 123.080 121.223 -0.007 0.000 2.416 9 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 9 L C -1.850 175.017 176.870 -0.006 0.000 1.161 9 L CA -1.693 53.142 54.840 -0.007 0.000 0.845 9 L CB 0.603 42.657 42.059 -0.009 0.000 1.119 9 L HN -0.022 nan 8.230 nan 0.000 0.464 10 P HA 0.009 nan 4.420 nan 0.000 0.272 10 P C 0.114 177.412 177.300 -0.004 0.000 1.230 10 P CA -0.270 62.828 63.100 -0.004 0.000 0.788 10 P CB 0.891 32.589 31.700 -0.004 0.000 0.949 11 A N 3.033 125.851 122.820 -0.003 0.000 1.948 11 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 11 A C 1.584 179.167 177.584 -0.003 0.000 1.177 11 A CA 2.190 54.225 52.037 -0.003 0.000 0.636 11 A CB -1.473 17.525 19.000 -0.002 0.000 0.815 11 A HN 0.738 nan 8.150 nan 0.000 0.449 12 N N -1.044 117.654 118.700 -0.003 0.000 2.449 12 N HA -0.019 4.721 4.740 -0.000 0.000 0.191 12 N C 0.959 176.466 175.510 -0.004 0.000 1.161 12 N CA 0.468 53.516 53.050 -0.003 0.000 0.863 12 N CB -0.297 38.189 38.487 -0.003 0.000 0.980 12 N HN 0.557 nan 8.380 nan 0.000 0.458 13 R N -0.538 119.958 120.500 -0.005 0.000 2.476 13 R HA 0.286 4.626 4.340 -0.000 0.000 0.276 13 R C -0.579 175.715 176.300 -0.010 0.000 0.941 13 R CA -0.139 55.957 56.100 -0.007 0.000 1.088 13 R CB 1.078 31.374 30.300 -0.007 0.000 1.216 13 R HN 0.023 nan 8.270 nan 0.000 0.533 14 V N 3.678 123.587 119.914 -0.007 0.000 2.406 14 V HA 0.226 4.346 4.120 -0.000 0.000 0.272 14 V C -2.096 173.994 176.094 -0.006 0.000 1.043 14 V CA -1.979 60.316 62.300 -0.008 0.000 0.915 14 V CB 1.253 33.074 31.823 -0.003 0.000 0.988 14 V HN 0.033 nan 8.190 nan 0.000 0.466 15 P HA 0.115 nan 4.420 nan 0.000 0.262 15 P C -0.121 177.180 177.300 0.001 0.000 1.182 15 P CA 0.132 63.226 63.100 -0.010 0.000 0.761 15 P CB 0.350 32.037 31.700 -0.022 0.000 0.795 16 A N 3.291 126.113 122.820 0.002 0.000 2.511 16 A HA 0.431 4.751 4.320 -0.000 0.000 0.242 16 A C 1.565 179.158 177.584 0.015 0.000 1.069 16 A CA 0.598 52.640 52.037 0.008 0.000 0.763 16 A CB -1.027 17.976 19.000 0.005 0.000 1.001 16 A HN 0.927 nan 8.150 nan 0.000 0.498 17 G N 1.006 109.818 108.800 0.020 0.000 2.179 17 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 17 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 17 G C 0.857 175.787 174.900 0.049 0.000 0.977 17 G CA 0.372 45.490 45.100 0.029 0.000 0.641 17 G HN 1.110 nan 8.290 nan 0.000 0.533 18 L N 1.392 122.645 121.223 0.050 0.000 2.013 18 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 18 L C 3.000 179.931 176.870 0.102 0.000 1.073 18 L CA 3.292 58.181 54.840 0.082 0.000 0.753 18 L CB -0.553 41.541 42.059 0.057 0.000 0.890 18 L HN 0.702 nan 8.230 nan 0.000 0.432 19 E N 0.090 120.327 120.200 0.062 0.000 2.160 19 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 19 E C 1.941 178.565 176.600 0.041 0.000 0.991 19 E CA 1.368 57.797 56.400 0.047 0.000 0.810 19 E CB -0.356 29.359 29.700 0.024 0.000 0.742 19 E HN 0.500 nan 8.360 nan 0.000 0.466 20 K N 0.397 120.823 120.400 0.042 0.000 2.076 20 K HA 0.059 4.379 4.320 -0.000 0.000 0.204 20 K C 2.537 179.162 176.600 0.042 0.000 1.051 20 K CA 0.818 57.122 56.287 0.029 0.000 0.949 20 K CB 0.079 32.594 32.500 0.025 0.000 0.726 20 K HN 0.015 nan 8.250 nan 0.000 0.443 21 R N 0.350 120.907 120.500 0.096 0.000 2.115 21 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 21 R C 2.188 178.544 176.300 0.093 0.000 1.111 21 R CA 0.761 56.953 56.100 0.154 0.000 0.976 21 R CB -0.259 30.215 30.300 0.290 0.000 0.870 21 R HN 0.099 nan 8.270 nan 0.000 0.445 22 L N 0.478 121.776 121.223 0.125 0.000 2.141 22 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 22 L C 2.165 178.980 176.870 -0.092 0.000 1.094 22 L CA 1.437 56.269 54.840 -0.014 0.000 0.763 22 L CB -0.591 41.553 42.059 0.142 0.000 0.908 22 L HN 0.169 nan 8.230 nan 0.000 0.437 23 C N -0.815 118.460 119.300 -0.041 0.000 2.413 23 C HA -0.180 4.280 4.460 -0.000 0.000 0.277 23 C C 2.994 177.931 174.990 -0.088 0.000 1.228 23 C CA 0.958 59.944 59.018 -0.055 0.000 1.731 23 C CB -1.243 26.474 27.740 -0.039 0.000 2.042 23 C HN 0.712 nan 8.230 nan 0.000 0.468 24 A N -0.123 122.641 122.820 -0.092 0.000 1.902 24 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 24 A C 2.346 179.822 177.584 -0.181 0.000 1.181 24 A CA 2.199 54.172 52.037 -0.107 0.000 0.623 24 A CB -1.000 17.959 19.000 -0.069 0.000 0.818 24 A HN 0.664 nan 8.150 nan 0.000 0.443 25 A N -0.111 122.521 122.820 -0.312 0.000 1.877 25 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 25 A C 2.512 179.865 177.584 -0.385 0.000 1.186 25 A CA 2.141 53.884 52.037 -0.490 0.000 0.620 25 A CB -1.050 17.267 19.000 -1.139 0.000 0.822 25 A HN 1.084 nan 8.150 nan 0.000 0.443 26 A N -0.185 122.504 122.820 -0.219 0.000 1.933 26 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 26 A C 2.484 180.025 177.584 -0.072 0.000 1.175 26 A CA 2.036 54.066 52.037 -0.013 0.000 0.628 26 A CB -0.971 18.111 19.000 0.137 0.000 0.814 26 A HN 1.058 nan 8.150 nan 0.000 0.444 27 A N -0.527 122.233 122.820 -0.100 0.000 1.883 27 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 27 A C 2.473 179.992 177.584 -0.108 0.000 1.186 27 A CA 2.191 54.174 52.037 -0.089 0.000 0.624 27 A CB -0.882 18.068 19.000 -0.084 0.000 0.822 27 A HN 0.454 nan 8.150 nan 0.000 0.444 28 S N -0.310 115.299 115.700 -0.151 0.000 2.355 28 S HA -0.078 4.392 4.470 -0.000 0.000 0.222 28 S C 1.840 176.321 174.600 -0.199 0.000 1.031 28 S CA 1.410 59.510 58.200 -0.167 0.000 0.993 28 S CB -0.482 62.601 63.200 -0.195 0.000 0.859 28 S HN 0.524 nan 8.310 nan 0.000 0.453 29 I N 1.334 121.734 120.570 -0.283 0.000 2.179 29 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 29 I C 1.733 177.779 176.117 -0.118 0.000 1.088 29 I CA 1.249 62.371 61.300 -0.297 0.000 1.357 29 I CB -0.280 37.374 38.000 -0.577 0.000 1.051 29 I HN 0.213 nan 8.210 nan 0.000 0.409 30 L N 0.194 121.344 121.223 -0.122 0.000 2.558 30 L HA 0.200 4.540 4.340 -0.000 0.000 0.225 30 L C 1.353 178.206 176.870 -0.028 0.000 1.128 30 L CA 0.429 55.202 54.840 -0.111 0.000 0.868 30 L CB -0.434 41.572 42.059 -0.089 0.000 1.006 30 L HN 0.485 nan 8.230 nan 0.000 0.454 31 G N 0.969 109.746 108.800 -0.038 0.000 2.225 31 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.264 31 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.264 31 G C -0.002 174.884 174.900 -0.023 0.000 1.060 31 G CA 0.052 45.138 45.100 -0.023 0.000 0.833 31 G HN 0.228 nan 8.290 nan 0.000 0.498 32 K N -0.331 120.047 120.400 -0.036 0.000 2.340 32 K HA 0.581 4.901 4.320 -0.000 0.000 0.244 32 K C -2.679 173.894 176.600 -0.046 0.000 0.973 32 K CA -2.092 54.174 56.287 -0.036 0.000 0.828 32 K CB 2.143 34.620 32.500 -0.038 0.000 1.226 32 K HN -0.001 nan 8.250 nan 0.000 0.437 33 P HA 0.066 nan 4.420 nan 0.000 0.271 33 P C 0.164 177.430 177.300 -0.057 0.000 1.216 33 P CA 0.031 63.103 63.100 -0.046 0.000 0.776 33 P CB 0.546 32.223 31.700 -0.039 0.000 0.881 34 A N 3.331 126.118 122.820 -0.056 0.000 2.019 34 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 34 A C 1.466 179.012 177.584 -0.063 0.000 1.164 34 A CA 1.691 53.692 52.037 -0.061 0.000 0.644 34 A CB -1.007 17.960 19.000 -0.054 0.000 0.805 34 A HN 0.640 nan 8.150 nan 0.000 0.449 35 D N -1.676 118.690 120.400 -0.056 0.000 2.336 35 D HA -0.037 4.603 4.640 -0.000 0.000 0.229 35 D C 1.142 177.397 176.300 -0.076 0.000 1.061 35 D CA 0.183 54.148 54.000 -0.057 0.000 0.875 35 D CB -0.159 40.615 40.800 -0.042 0.000 0.904 35 D HN 0.269 nan 8.370 nan 0.000 0.525 36 R N 0.049 120.493 120.500 -0.092 0.000 2.476 36 R HA 0.236 4.576 4.340 -0.000 0.000 0.276 36 R C -0.177 176.011 176.300 -0.186 0.000 0.941 36 R CA -0.190 55.835 56.100 -0.126 0.000 1.088 36 R CB 1.223 31.465 30.300 -0.097 0.000 1.216 36 R HN 0.063 nan 8.270 nan 0.000 0.533 37 V N 3.017 122.838 119.914 -0.155 0.000 2.465 37 V HA 0.265 4.385 4.120 -0.000 0.000 0.279 37 V C -0.067 175.913 176.094 -0.190 0.000 1.045 37 V CA -0.640 61.558 62.300 -0.170 0.000 0.938 37 V CB 1.598 33.358 31.823 -0.104 0.000 0.986 37 V HN 0.138 nan 8.190 nan 0.000 0.467 38 N N 3.508 122.056 118.700 -0.252 0.000 2.314 38 N HA 0.634 5.374 4.740 -0.000 0.000 0.294 38 N C -1.193 174.262 175.510 -0.092 0.000 1.029 38 N CA -0.337 52.594 53.050 -0.200 0.000 0.845 38 N CB 2.558 40.838 38.487 -0.346 0.000 1.321 38 N HN 0.346 nan 8.380 nan 0.000 0.481 39 V N 1.209 121.097 119.914 -0.043 0.000 2.656 39 V HA 0.524 4.644 4.120 -0.000 0.000 0.307 39 V C -0.242 175.854 176.094 0.003 0.000 1.051 39 V CA -0.461 61.831 62.300 -0.014 0.000 0.893 39 V CB 2.141 33.958 31.823 -0.009 0.000 0.999 39 V HN 0.629 nan 8.190 nan 0.000 0.426 40 T N 3.721 118.280 114.554 0.009 0.000 2.841 40 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 40 T C -0.704 173.996 174.700 0.001 0.000 0.991 40 T CA -0.398 61.708 62.100 0.009 0.000 0.966 40 T CB 1.661 70.539 68.868 0.016 0.000 0.962 40 T HN 0.350 nan 8.240 nan 0.000 0.438 41 V N 4.652 124.567 119.914 0.002 0.000 2.448 41 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 41 V C -0.108 175.984 176.094 -0.004 0.000 1.025 41 V CA -0.955 61.344 62.300 -0.001 0.000 0.859 41 V CB 1.644 33.471 31.823 0.006 0.000 0.988 41 V HN 0.738 nan 8.190 nan 0.000 0.431 42 R N 5.664 126.159 120.500 -0.008 0.000 2.352 42 R HA 0.417 4.757 4.340 -0.000 0.000 0.304 42 R C -2.817 173.478 176.300 -0.009 0.000 1.104 42 R CA -1.464 54.630 56.100 -0.009 0.000 0.991 42 R CB 2.006 32.298 30.300 -0.012 0.000 1.140 42 R HN 0.461 nan 8.270 nan 0.000 0.540 43 P HA 0.173 nan 4.420 nan 0.000 0.284 43 P C 0.488 177.784 177.300 -0.006 0.000 1.287 43 P CA -0.098 62.998 63.100 -0.006 0.000 0.824 43 P CB 1.000 32.697 31.700 -0.005 0.000 1.180 44 G N -0.865 107.932 108.800 -0.006 0.000 2.179 44 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 44 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 44 G C 0.013 174.910 174.900 -0.005 0.000 1.010 44 G CA 0.189 45.285 45.100 -0.005 0.000 0.736 44 G HN 0.423 nan 8.290 nan 0.000 0.513 45 L N -0.336 120.883 121.223 -0.006 0.000 2.468 45 L HA 0.686 5.026 4.340 -0.000 0.000 0.254 45 L C 1.039 177.906 176.870 -0.005 0.000 1.171 45 L CA -0.415 54.421 54.840 -0.006 0.000 0.809 45 L CB 0.963 43.017 42.059 -0.008 0.000 1.155 45 L HN 0.259 nan 8.230 nan 0.000 0.473 46 A N 2.421 125.239 122.820 -0.004 0.000 2.252 46 A HA 0.760 5.080 4.320 -0.000 0.000 0.309 46 A C -0.399 177.183 177.584 -0.002 0.000 1.285 46 A CA -0.349 51.686 52.037 -0.003 0.000 0.900 46 A CB 0.367 19.365 19.000 -0.002 0.000 1.157 46 A HN 0.699 nan 8.150 nan 0.000 0.536 47 M N 1.641 121.240 119.600 -0.001 0.000 2.550 47 M HA 0.652 5.132 4.480 -0.000 0.000 0.292 47 M C -0.473 175.829 176.300 0.002 0.000 1.221 47 M CA -0.367 54.933 55.300 -0.000 0.000 0.873 47 M CB 2.715 35.313 32.600 -0.002 0.000 1.727 47 M HN 0.725 nan 8.290 nan 0.000 0.459 48 A N 2.515 125.338 122.820 0.004 0.000 2.356 48 A HA 0.900 5.220 4.320 -0.000 0.000 0.310 48 A C -1.840 175.750 177.584 0.010 0.000 1.075 48 A CA -0.593 51.449 52.037 0.007 0.000 0.746 48 A CB 1.316 20.320 19.000 0.007 0.000 1.221 48 A HN 0.890 nan 8.150 nan 0.000 0.443 49 L N 2.087 123.318 121.223 0.013 0.000 2.381 49 L HA 0.540 4.880 4.340 -0.000 0.000 0.274 49 L C 0.211 177.095 176.870 0.022 0.000 0.988 49 L CA -0.002 54.849 54.840 0.018 0.000 0.824 49 L CB 1.829 43.900 42.059 0.020 0.000 1.263 49 L HN 0.956 nan 8.230 nan 0.000 0.410 50 S N 3.600 119.314 115.700 0.024 0.000 3.614 50 S HA -0.189 4.281 4.470 -0.000 0.000 0.360 50 S C 1.099 175.710 174.600 0.018 0.000 1.023 50 S CA 1.164 59.378 58.200 0.023 0.000 1.114 50 S CB -1.578 61.639 63.200 0.028 0.000 0.907 50 S HN 1.603 nan 8.310 nan 0.000 0.470 51 G N -0.357 108.452 108.800 0.015 0.000 2.189 51 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.267 51 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.267 51 G C 0.050 174.956 174.900 0.011 0.000 0.975 51 G CA 0.834 45.941 45.100 0.012 0.000 0.644 51 G HN 1.670 nan 8.290 nan 0.000 0.537 52 S N -0.647 115.061 115.700 0.012 0.000 2.503 52 S HA 0.655 5.125 4.470 -0.000 0.000 0.301 52 S C 1.209 175.815 174.600 0.010 0.000 1.087 52 S CA 0.806 59.013 58.200 0.011 0.000 1.042 52 S CB 1.611 64.819 63.200 0.013 0.000 1.043 52 S HN 1.048 nan 8.310 nan 0.000 0.489 53 T N 0.563 115.122 114.554 0.008 0.000 3.188 53 T HA 0.267 4.617 4.350 -0.000 0.000 0.250 53 T C 0.308 175.011 174.700 0.005 0.000 1.077 53 T CA -0.320 61.784 62.100 0.006 0.000 0.967 53 T CB -0.185 68.686 68.868 0.004 0.000 1.006 53 T HN 0.517 nan 8.240 nan 0.000 0.552 54 E N 2.850 123.054 120.200 0.007 0.000 2.422 54 E HA 0.210 4.560 4.350 -0.000 0.000 0.260 54 E C -2.388 174.216 176.600 0.006 0.000 1.108 54 E CA -2.298 54.106 56.400 0.007 0.000 0.943 54 E CB 0.042 29.748 29.700 0.010 0.000 0.961 54 E HN 0.212 nan 8.360 nan 0.000 0.443 55 P HA -0.081 nan 4.420 nan 0.000 0.263 55 P C -0.470 176.832 177.300 0.004 0.000 1.175 55 P CA 0.372 63.473 63.100 0.002 0.000 0.761 55 P CB 0.298 31.999 31.700 0.000 0.000 0.794 56 C N 1.021 120.321 119.300 -0.000 0.000 3.314 56 C HA 0.950 5.410 4.460 -0.000 0.000 0.344 56 C C -1.201 173.781 174.990 -0.013 0.000 1.461 56 C CA -0.920 58.098 59.018 -0.001 0.000 1.249 56 C CB 1.194 28.937 27.740 0.006 0.000 1.632 56 C HN 0.673 nan 8.230 nan 0.000 0.452 57 A N 0.523 123.328 122.820 -0.025 0.000 2.549 57 A HA 0.819 5.139 4.320 -0.000 0.000 0.297 57 A C -1.629 175.919 177.584 -0.061 0.000 1.061 57 A CA -0.229 51.782 52.037 -0.043 0.000 0.690 57 A CB 1.624 20.592 19.000 -0.054 0.000 1.287 57 A HN 0.860 nan 8.150 nan 0.000 0.402 58 Q N 0.779 120.541 119.800 -0.063 0.000 2.330 58 Q HA 0.537 4.877 4.340 -0.000 0.000 0.269 58 Q C -1.742 174.194 176.000 -0.105 0.000 1.022 58 Q CA -0.683 55.075 55.803 -0.074 0.000 0.796 58 Q CB 2.451 31.165 28.738 -0.041 0.000 1.271 58 Q HN 0.661 nan 8.270 nan 0.000 0.450 59 L N 1.246 122.370 121.223 -0.165 0.000 2.341 59 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 59 L C -0.956 175.775 176.870 -0.231 0.000 1.005 59 L CA -0.011 54.700 54.840 -0.215 0.000 0.818 59 L CB 2.167 44.033 42.059 -0.321 0.000 1.259 59 L HN 0.423 nan 8.230 nan 0.000 0.418 60 S N 5.647 121.250 115.700 -0.161 0.000 2.478 60 S HA 0.711 5.181 4.470 -0.000 0.000 0.312 60 S C -0.612 173.924 174.600 -0.106 0.000 1.094 60 S CA -0.365 57.798 58.200 -0.062 0.000 1.081 60 S CB 0.980 64.239 63.200 0.098 0.000 1.007 60 S HN 0.492 nan 8.310 nan 0.000 0.475 61 I N 2.523 123.006 120.570 -0.146 0.000 2.418 61 I HA 0.403 4.573 4.170 -0.000 0.000 0.287 61 I C -0.384 175.819 176.117 0.144 0.000 1.008 61 I CA -0.312 60.932 61.300 -0.093 0.000 1.104 61 I CB 1.953 39.785 38.000 -0.281 0.000 1.264 61 I HN 0.434 nan 8.210 nan 0.000 0.438 62 S N 3.855 119.672 115.700 0.196 0.000 2.502 62 S HA 0.745 5.215 4.470 -0.000 0.000 0.304 62 S C -0.638 174.107 174.600 0.241 0.000 1.097 62 S CA -0.626 57.716 58.200 0.236 0.000 1.045 62 S CB 2.045 65.326 63.200 0.134 0.000 1.019 62 S HN 0.646 nan 8.310 nan 0.000 0.481 63 S N 1.578 117.392 115.700 0.190 0.000 2.587 63 S HA 0.570 5.040 4.470 -0.000 0.000 0.269 63 S C -1.595 173.067 174.600 0.103 0.000 1.154 63 S CA -0.705 57.588 58.200 0.155 0.000 0.824 63 S CB 0.610 63.881 63.200 0.117 0.000 1.118 63 S HN 0.614 nan 8.310 nan 0.000 0.462 64 I N 2.827 123.442 120.570 0.075 0.000 2.342 64 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 64 I C 1.566 177.711 176.117 0.047 0.000 1.010 64 I CA 0.837 62.162 61.300 0.041 0.000 1.308 64 I CB 0.982 38.995 38.000 0.021 0.000 1.400 64 I HN 1.092 nan 8.210 nan 0.000 0.488 65 G N 4.615 113.442 108.800 0.045 0.000 2.412 65 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.252 65 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.252 65 G C 0.854 175.791 174.900 0.063 0.000 1.038 65 G CA 0.869 45.997 45.100 0.047 0.000 0.628 65 G HN 0.752 nan 8.290 nan 0.000 0.531 66 V N -0.773 119.193 119.914 0.086 0.000 3.621 66 V HA 0.583 4.703 4.120 -0.000 0.000 0.285 66 V C 1.490 177.712 176.094 0.214 0.000 1.346 66 V CA 1.099 63.482 62.300 0.138 0.000 1.104 66 V CB 0.514 32.419 31.823 0.136 0.000 0.913 66 V HN 1.374 nan 8.190 nan 0.000 0.432 67 V N -2.379 117.623 119.914 0.146 0.000 2.909 67 V HA 0.744 4.864 4.120 -0.000 0.000 0.362 67 V C 1.107 177.218 176.094 0.028 0.000 1.356 67 V CA 0.649 63.023 62.300 0.125 0.000 1.195 67 V CB -0.152 31.822 31.823 0.251 0.000 1.256 67 V HN 0.262 nan 8.190 nan 0.000 0.567 68 G N 0.849 109.657 108.800 0.014 0.000 3.277 68 G HA2 0.402 4.362 3.960 -0.000 0.000 0.243 68 G HA3 0.402 4.362 3.960 -0.000 0.000 0.243 68 G C 0.503 175.382 174.900 -0.035 0.000 1.107 68 G CA 0.741 45.840 45.100 -0.001 0.000 0.771 68 G HN 0.770 nan 8.290 nan 0.000 0.544 69 T N -4.141 110.367 114.554 -0.076 0.000 2.906 69 T HA 0.652 5.002 4.350 -0.000 0.000 0.295 69 T C 1.274 175.892 174.700 -0.137 0.000 1.075 69 T CA 0.278 62.327 62.100 -0.085 0.000 1.005 69 T CB 1.881 70.707 68.868 -0.070 0.000 1.136 69 T HN 0.135 nan 8.240 nan 0.000 0.498 70 A N 0.978 123.732 122.820 -0.110 0.000 1.902 70 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 70 A C 1.998 179.491 177.584 -0.151 0.000 1.181 70 A CA 1.727 53.690 52.037 -0.123 0.000 0.623 70 A CB -1.040 17.914 19.000 -0.078 0.000 0.818 70 A HN 0.908 nan 8.150 nan 0.000 0.443 71 E N 0.552 120.674 120.200 -0.130 0.000 2.077 71 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 71 E C 1.597 178.074 176.600 -0.206 0.000 0.989 71 E CA 1.355 57.674 56.400 -0.135 0.000 0.800 71 E CB -0.224 29.418 29.700 -0.097 0.000 0.746 71 E HN 0.553 nan 8.360 nan 0.000 0.452 72 D N 0.193 120.447 120.400 -0.245 0.000 2.097 72 D HA -0.093 4.547 4.640 -0.000 0.000 0.195 72 D C 1.497 177.376 176.300 -0.701 0.000 0.989 72 D CA 0.870 54.626 54.000 -0.406 0.000 0.827 72 D CB -0.297 40.344 40.800 -0.264 0.000 0.966 72 D HN 0.093 nan 8.370 nan 0.000 0.456 73 N N 0.723 119.095 118.700 -0.547 0.000 2.309 73 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 73 N C 1.726 177.013 175.510 -0.371 0.000 1.018 73 N CA 0.295 52.919 53.050 -0.711 0.000 0.876 73 N CB -0.193 37.716 38.487 -0.963 0.000 0.972 73 N HN 0.257 nan 8.380 nan 0.000 0.434 74 R N 0.640 120.992 120.500 -0.246 0.000 2.081 74 R HA 0.018 4.358 4.340 -0.000 0.000 0.235 74 R C 1.845 178.091 176.300 -0.091 0.000 1.131 74 R CA 1.358 57.390 56.100 -0.115 0.000 0.960 74 R CB -0.017 30.217 30.300 -0.110 0.000 0.856 74 R HN 0.056 nan 8.270 nan 0.000 0.436 75 S N 0.022 115.617 115.700 -0.174 0.000 2.356 75 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 75 S C 1.674 176.300 174.600 0.044 0.000 1.032 75 S CA 1.133 59.254 58.200 -0.131 0.000 1.005 75 S CB -0.396 62.718 63.200 -0.143 0.000 0.867 75 S HN 0.488 nan 8.310 nan 0.000 0.449 76 H N 0.973 120.133 119.070 0.151 0.000 2.319 76 H HA 0.009 4.565 4.556 0.000 0.000 0.299 76 H C 2.632 178.279 175.328 0.532 0.000 1.092 76 H CA 1.334 57.601 56.048 0.365 0.000 1.302 76 H CB -1.029 29.012 29.762 0.465 0.000 1.373 76 H HN 0.330 nan 8.280 nan 0.000 0.497 77 S N 0.213 116.283 115.700 0.618 0.000 2.359 77 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 77 S C 2.438 177.354 174.600 0.528 0.000 1.035 77 S CA 1.381 59.985 58.200 0.674 0.000 1.018 77 S CB -0.390 63.114 63.200 0.507 0.000 0.876 77 S HN 0.527 nan 8.310 nan 0.000 0.448 78 A N 1.566 124.511 122.820 0.208 0.000 1.908 78 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 78 A C 2.018 179.666 177.584 0.107 0.000 1.181 78 A CA 1.867 53.941 52.037 0.062 0.000 0.627 78 A CB -1.161 17.744 19.000 -0.158 0.000 0.818 78 A HN 0.743 nan 8.150 nan 0.000 0.445 79 H N -1.948 117.220 119.070 0.164 0.000 2.357 79 H HA -0.057 4.499 4.556 0.000 0.000 0.301 79 H C 1.957 177.322 175.328 0.062 0.000 1.082 79 H CA 1.550 57.622 56.048 0.040 0.000 1.342 79 H CB -0.528 29.153 29.762 -0.134 0.000 1.389 79 H HN 0.554 nan 8.280 nan 0.000 0.511 80 F N -0.028 120.134 119.950 0.353 0.000 2.186 80 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 80 F C 2.397 178.321 175.800 0.206 0.000 1.090 80 F CA 0.684 58.830 58.000 0.243 0.000 1.307 80 F CB -0.754 38.333 39.000 0.146 0.000 1.019 80 F HN -0.005 nan 8.300 nan 0.000 0.489 81 F N 0.436 120.584 119.950 0.330 0.000 2.134 81 F HA -0.189 4.338 4.527 0.000 0.000 0.299 81 F C 2.511 178.413 175.800 0.170 0.000 1.097 81 F CA 1.709 59.834 58.000 0.208 0.000 1.264 81 F CB -0.611 38.475 39.000 0.144 0.000 1.001 81 F HN -0.028 nan 8.300 nan 0.000 0.479 82 E N -0.011 120.399 120.200 0.350 0.000 2.077 82 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 82 E C 2.065 178.790 176.600 0.209 0.000 0.989 82 E CA 1.588 58.129 56.400 0.234 0.000 0.800 82 E CB -0.611 29.213 29.700 0.208 0.000 0.746 82 E HN 0.376 nan 8.360 nan 0.000 0.452 83 F N 0.512 120.530 119.950 0.113 0.000 2.128 83 F HA -0.007 4.520 4.527 -0.000 0.000 0.295 83 F C 1.812 177.656 175.800 0.074 0.000 1.100 83 F CA 1.335 59.381 58.000 0.077 0.000 1.260 83 F CB -0.130 38.905 39.000 0.059 0.000 1.009 83 F HN 0.034 nan 8.300 nan 0.000 0.476 84 L N -0.011 121.294 121.223 0.136 0.000 2.093 84 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 84 L C 2.596 179.429 176.870 -0.063 0.000 1.085 84 L CA 1.736 56.575 54.840 -0.001 0.000 0.755 84 L CB -1.267 40.822 42.059 0.050 0.000 0.904 84 L HN 0.329 nan 8.230 nan 0.000 0.435 85 T N -2.513 112.046 114.554 0.007 0.000 2.720 85 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 85 T C 1.879 176.557 174.700 -0.037 0.000 1.037 85 T CA 1.296 63.407 62.100 0.018 0.000 1.144 85 T CB -0.173 68.748 68.868 0.088 0.000 0.864 85 T HN 0.151 nan 8.240 nan 0.000 0.444 86 K N 0.637 120.990 120.400 -0.078 0.000 2.001 86 K HA -0.034 4.286 4.320 -0.000 0.000 0.208 86 K C 2.780 179.279 176.600 -0.167 0.000 1.048 86 K CA 1.206 57.425 56.287 -0.112 0.000 0.932 86 K CB -0.025 32.398 32.500 -0.128 0.000 0.715 86 K HN 0.262 nan 8.250 nan 0.000 0.437 87 E N 0.446 120.469 120.200 -0.295 0.000 2.051 87 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 87 E C 1.826 178.336 176.600 -0.149 0.000 0.991 87 E CA 1.175 57.403 56.400 -0.288 0.000 0.799 87 E CB 0.038 29.459 29.700 -0.466 0.000 0.748 87 E HN 0.331 nan 8.360 nan 0.000 0.449 88 L N -0.302 120.852 121.223 -0.114 0.000 2.592 88 L HA 0.230 4.570 4.340 -0.000 0.000 0.227 88 L C 0.754 177.598 176.870 -0.043 0.000 1.127 88 L CA 0.212 55.014 54.840 -0.063 0.000 0.884 88 L CB 0.004 42.035 42.059 -0.047 0.000 1.065 88 L HN -0.021 nan 8.230 nan 0.000 0.457 89 A N 0.979 123.771 122.820 -0.046 0.000 2.667 89 A HA -0.191 4.129 4.320 -0.000 0.000 0.298 89 A C -0.158 177.420 177.584 -0.010 0.000 1.483 89 A CA 0.689 52.710 52.037 -0.026 0.000 0.738 89 A CB -2.163 16.823 19.000 -0.023 0.000 1.067 89 A HN 0.344 nan 8.150 nan 0.000 0.451 90 L N -0.747 120.474 121.223 -0.003 0.000 2.341 90 L HA 0.750 5.090 4.340 -0.000 0.000 0.267 90 L C 1.121 178.014 176.870 0.038 0.000 1.009 90 L CA -0.516 54.332 54.840 0.014 0.000 0.819 90 L CB 2.116 44.180 42.059 0.009 0.000 1.323 90 L HN 0.571 nan 8.230 nan 0.000 0.425 91 G N -0.285 108.544 108.800 0.047 0.000 2.572 91 G HA2 0.140 4.100 3.960 -0.000 0.000 0.261 91 G HA3 0.140 4.100 3.960 -0.000 0.000 0.261 91 G C 0.268 175.237 174.900 0.116 0.000 1.197 91 G CA -0.234 44.906 45.100 0.066 0.000 0.870 91 G HN 0.761 nan 8.290 nan 0.000 0.548 92 Q N -0.419 119.468 119.800 0.144 0.000 2.234 92 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 92 Q C 1.887 178.030 176.000 0.238 0.000 0.980 92 Q CA 1.569 57.519 55.803 0.245 0.000 0.869 92 Q CB 0.080 28.886 28.738 0.113 0.000 0.912 92 Q HN 0.811 nan 8.270 nan 0.000 0.436 93 D N -0.705 119.772 120.400 0.128 0.000 2.363 93 D HA -0.127 4.513 4.640 -0.000 0.000 0.220 93 D C 0.876 177.240 176.300 0.108 0.000 0.994 93 D CA 0.454 54.516 54.000 0.103 0.000 0.890 93 D CB 0.039 40.873 40.800 0.057 0.000 0.906 93 D HN 0.044 nan 8.370 nan 0.000 0.530 94 R N 0.218 120.785 120.500 0.112 0.000 2.507 94 R HA 0.417 4.757 4.340 -0.000 0.000 0.298 94 R C 0.020 176.355 176.300 0.059 0.000 0.999 94 R CA -0.302 55.841 56.100 0.071 0.000 1.082 94 R CB 0.522 30.849 30.300 0.045 0.000 1.246 94 R HN 0.286 nan 8.270 nan 0.000 0.553 95 I N 0.799 121.433 120.570 0.107 0.000 2.582 95 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 95 I C -0.708 175.451 176.117 0.071 0.000 1.066 95 I CA -0.743 60.551 61.300 -0.010 0.000 1.053 95 I CB 2.479 40.337 38.000 -0.237 0.000 1.241 95 I HN -0.261 nan 8.210 nan 0.000 0.421 96 L N 6.174 127.383 121.223 -0.023 0.000 2.409 96 L HA 0.641 4.981 4.340 -0.000 0.000 0.262 96 L C -1.043 175.776 176.870 -0.085 0.000 0.992 96 L CA -0.612 54.263 54.840 0.057 0.000 0.817 96 L CB 2.713 44.807 42.059 0.059 0.000 1.350 96 L HN 0.434 nan 8.230 nan 0.000 0.411 97 I N 1.698 122.230 120.570 -0.062 0.000 2.569 97 I HA 0.536 4.706 4.170 -0.000 0.000 0.296 97 I C -0.572 175.369 176.117 -0.293 0.000 1.028 97 I CA -0.719 60.419 61.300 -0.271 0.000 1.082 97 I CB 2.344 40.115 38.000 -0.381 0.000 1.264 97 I HN 0.499 nan 8.210 nan 0.000 0.429 98 R N 4.095 124.335 120.500 -0.432 0.000 2.621 98 R HA 0.612 4.952 4.340 -0.000 0.000 0.292 98 R C -1.698 174.170 176.300 -0.720 0.000 0.969 98 R CA -0.634 55.200 56.100 -0.443 0.000 0.887 98 R CB 2.187 32.338 30.300 -0.248 0.000 1.180 98 R HN 0.348 nan 8.270 nan 0.000 0.450 99 F N 2.831 122.455 119.950 -0.543 0.000 2.458 99 F HA 0.487 5.014 4.527 -0.000 0.000 0.336 99 F C -0.470 174.925 175.800 -0.675 0.000 1.114 99 F CA -0.592 57.171 58.000 -0.395 0.000 0.987 99 F CB 1.188 40.099 39.000 -0.149 0.000 1.130 99 F HN 0.314 nan 8.300 nan 0.000 0.458 100 F N 3.463 123.510 119.950 0.162 0.000 2.577 100 F HA 0.458 4.985 4.527 -0.000 0.000 0.344 100 F C -2.553 173.283 175.800 0.060 0.000 1.145 100 F CA -2.697 55.349 58.000 0.076 0.000 0.996 100 F CB 1.314 40.316 39.000 0.002 0.000 1.248 100 F HN 0.197 nan 8.300 nan 0.000 0.447 101 P HA 0.301 nan 4.420 nan 0.000 0.271 101 P C -0.682 176.655 177.300 0.062 0.000 1.216 101 P CA -0.003 63.166 63.100 0.114 0.000 0.776 101 P CB 0.949 32.698 31.700 0.082 0.000 0.881 102 L N 1.606 122.833 121.223 0.007 0.000 2.333 102 L HA 0.512 4.852 4.340 -0.000 0.000 0.263 102 L C 0.477 177.256 176.870 -0.151 0.000 1.014 102 L CA -0.808 53.966 54.840 -0.110 0.000 0.820 102 L CB 2.027 44.020 42.059 -0.110 0.000 1.352 102 L HN 0.281 nan 8.230 nan 0.000 0.421 103 E N -0.586 119.407 120.200 -0.345 0.000 2.263 103 E HA 0.212 4.562 4.350 -0.000 0.000 0.264 103 E C 0.244 176.584 176.600 -0.434 0.000 0.923 103 E CA -0.253 55.935 56.400 -0.353 0.000 0.802 103 E CB 2.109 31.560 29.700 -0.415 0.000 1.228 103 E HN 0.689 nan 8.360 nan 0.000 0.417 104 S N 1.652 117.226 115.700 -0.209 0.000 2.419 104 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 104 S C 1.536 176.060 174.600 -0.126 0.000 1.019 104 S CA 0.912 59.035 58.200 -0.128 0.000 0.982 104 S CB -0.405 62.767 63.200 -0.045 0.000 0.789 104 S HN 0.799 nan 8.310 nan 0.000 0.490 105 W N 1.145 122.405 121.300 -0.066 0.000 2.937 105 W HA 0.227 4.887 4.660 0.000 0.000 0.245 105 W C 1.086 177.591 176.519 -0.024 0.000 1.306 105 W CA 0.252 57.557 57.345 -0.066 0.000 1.470 105 W CB -0.720 28.700 29.460 -0.067 0.000 1.132 105 W HN 0.415 nan 8.180 nan 0.000 0.675 106 Q N 0.786 120.249 119.800 -0.563 0.000 2.392 106 Q HA 0.220 4.559 4.340 -0.000 0.000 0.203 106 Q C 0.267 176.126 176.000 -0.235 0.000 0.917 106 Q CA 0.326 55.828 55.803 -0.501 0.000 0.939 106 Q CB 0.531 28.802 28.738 -0.779 0.000 1.063 106 Q HN 0.256 nan 8.270 nan 0.000 0.516 107 I N 0.702 121.191 120.570 -0.135 0.000 2.355 107 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 107 I C 0.154 176.292 176.117 0.034 0.000 0.999 107 I CA -0.832 60.447 61.300 -0.036 0.000 1.163 107 I CB 1.803 39.826 38.000 0.037 0.000 1.316 107 I HN -0.116 nan 8.210 nan 0.000 0.454 108 G N 5.556 114.383 108.800 0.045 0.000 2.325 108 G HA2 0.500 4.460 3.960 -0.000 0.000 0.298 108 G HA3 0.500 4.460 3.960 -0.000 0.000 0.298 108 G C -0.801 174.146 174.900 0.078 0.000 1.134 108 G CA -0.367 44.774 45.100 0.069 0.000 0.876 108 G HN 0.584 nan 8.290 nan 0.000 0.452 109 K N 2.494 122.941 120.400 0.079 0.000 2.501 109 K HA 0.344 4.664 4.320 -0.000 0.000 0.252 109 K C 0.954 177.590 176.600 0.061 0.000 0.934 109 K CA -0.998 55.330 56.287 0.069 0.000 0.797 109 K CB 1.361 33.900 32.500 0.066 0.000 1.270 109 K HN 0.904 nan 8.250 nan 0.000 0.431 110 I N 1.361 121.959 120.570 0.047 0.000 5.158 110 I HA -0.314 3.856 4.170 -0.000 0.000 0.126 110 I C 0.510 176.652 176.117 0.041 0.000 1.344 110 I CA 1.152 62.475 61.300 0.038 0.000 2.637 110 I CB -2.009 36.011 38.000 0.033 0.000 2.338 110 I HN 1.015 nan 8.210 nan 0.000 0.320 111 G N -0.030 108.796 108.800 0.043 0.000 2.179 111 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 111 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 111 G C 0.223 175.154 174.900 0.052 0.000 0.977 111 G CA 0.839 45.963 45.100 0.040 0.000 0.641 111 G HN 1.243 nan 8.290 nan 0.000 0.533 112 T N -1.790 112.812 114.554 0.080 0.000 2.565 112 T HA 0.772 5.122 4.350 -0.000 0.000 0.266 112 T C -0.370 174.430 174.700 0.168 0.000 0.905 112 T CA 0.767 62.943 62.100 0.125 0.000 1.122 112 T CB 1.438 70.387 68.868 0.135 0.000 1.437 112 T HN 1.485 nan 8.240 nan 0.000 0.506 113 V N -0.007 120.070 119.914 0.271 0.000 2.960 113 V HA 0.541 4.661 4.120 -0.000 0.000 0.315 113 V C 1.359 177.541 176.094 0.148 0.000 1.087 113 V CA -0.926 61.492 62.300 0.197 0.000 0.982 113 V CB 1.583 33.529 31.823 0.205 0.000 1.039 113 V HN 0.977 nan 8.190 nan 0.000 0.437 114 M N 0.612 120.249 119.600 0.061 0.000 2.446 114 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 114 M C 1.899 178.170 176.300 -0.048 0.000 1.066 114 M CA 1.829 57.144 55.300 0.023 0.000 1.087 114 M CB -0.397 32.210 32.600 0.012 0.000 1.406 114 M HN 0.997 nan 8.290 nan 0.000 0.459 115 T N 0.158 114.606 114.554 -0.176 0.000 2.849 115 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 115 T C 0.809 175.226 174.700 -0.472 0.000 1.066 115 T CA 1.139 63.003 62.100 -0.394 0.000 1.130 115 T CB -0.248 68.210 68.868 -0.684 0.000 0.864 115 T HN 0.311 nan 8.240 nan 0.000 0.481 116 F N 0.493 120.478 119.950 0.059 0.000 2.639 116 F HA 0.488 5.015 4.527 -0.000 0.000 0.300 116 F C 0.520 176.342 175.800 0.035 0.000 1.109 116 F CA -0.497 57.529 58.000 0.044 0.000 1.335 116 F CB -0.297 38.728 39.000 0.041 0.000 1.014 116 F HN 0.031 nan 8.300 nan 0.000 0.537 117 L N 0.000 121.302 121.223 0.131 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.896 54.840 0.093 0.000 0.813 117 L CB 0.000 42.107 42.059 0.080 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502