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 1oul_1_A DATA FIRST_RESID 2 DATA SEQUENCE EYKSSPKRPY LLRAYYDWLV DNSFTPYLVV DATYLGVNVP VEYVKDGQIV DATA SEQUENCE LNLSASATGN LQLTNDFIQF NARFKGVSRE LYIPXGAALA IYARENGDGV DATA SEQUENCE XFEPEEIYDE LNIEPDTEQP T 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.793 176.600 0.322 0.000 1.382 2 E CA 0.000 56.514 56.400 0.191 0.000 0.976 2 E CB 0.000 29.757 29.700 0.094 0.000 0.812 3 Y N 1.141 121.433 120.300 -0.014 0.000 2.916 3 Y HA -0.157 4.396 4.550 0.005 0.000 0.095 3 Y C -0.836 175.051 175.900 -0.021 0.000 2.013 3 Y CA 0.686 58.775 58.100 -0.018 0.000 1.039 3 Y CB -1.463 36.986 38.460 -0.019 0.000 1.689 3 Y HN 0.138 nan 8.280 nan 0.000 0.322 4 K N 0.344 120.775 120.400 0.052 0.000 2.319 4 K HA 0.510 4.833 4.320 0.005 0.000 0.237 4 K C 0.034 176.638 176.600 0.007 0.000 1.113 4 K CA -0.183 56.119 56.287 0.026 0.000 1.072 4 K CB 0.506 33.008 32.500 0.004 0.000 1.734 4 K HN 0.327 nan 8.250 nan 0.000 0.429 5 S N -0.166 115.547 115.700 0.022 0.000 2.580 5 S HA 0.298 4.771 4.470 0.005 0.000 0.274 5 S C 0.514 175.099 174.600 -0.024 0.000 1.329 5 S CA -0.969 57.231 58.200 0.000 0.000 1.036 5 S CB 0.871 64.080 63.200 0.016 0.000 0.919 5 S HN 0.526 nan 8.310 nan 0.000 0.515 6 S N 1.516 117.200 115.700 -0.026 0.000 2.596 6 S HA 0.415 4.888 4.470 0.005 0.000 0.260 6 S C -2.648 171.924 174.600 -0.046 0.000 1.336 6 S CA -0.955 57.229 58.200 -0.026 0.000 0.993 6 S CB -1.012 62.203 63.200 0.024 0.000 0.923 6 S HN 0.617 nan 8.310 nan 0.000 0.567 7 P HA 0.342 nan 4.420 nan 0.000 0.274 7 P C -0.017 177.313 177.300 0.051 0.000 1.231 7 P CA -0.632 62.408 63.100 -0.099 0.000 0.790 7 P CB 0.490 32.005 31.700 -0.307 0.000 0.951 8 K N 1.088 121.518 120.400 0.050 0.000 2.323 8 K HA 0.025 4.348 4.320 0.005 0.000 0.197 8 K C 1.942 178.644 176.600 0.169 0.000 1.043 8 K CA 0.140 56.491 56.287 0.106 0.000 0.997 8 K CB 0.044 32.564 32.500 0.033 0.000 0.807 8 K HN 0.320 nan 8.250 nan 0.000 0.497 9 R N 1.670 122.212 120.500 0.071 0.000 2.159 9 R HA -0.183 4.160 4.340 0.005 0.000 0.249 9 R C -1.021 175.140 176.300 -0.231 0.000 1.136 9 R CA 2.068 58.064 56.100 -0.174 0.000 0.951 9 R CB -1.034 29.141 30.300 -0.209 0.000 0.876 9 R HN 0.067 nan 8.270 nan 0.000 0.440 10 P HA -0.154 nan 4.420 nan 0.000 0.215 10 P C 0.560 177.726 177.300 -0.223 0.000 1.153 10 P CA 1.484 64.449 63.100 -0.226 0.000 0.853 10 P CB -0.151 31.369 31.700 -0.300 0.000 0.788 11 Y N -0.844 119.429 120.300 -0.046 0.000 2.200 11 Y HA -0.091 4.462 4.550 0.005 0.000 0.290 11 Y C 2.400 178.330 175.900 0.050 0.000 1.137 11 Y CA 0.938 59.040 58.100 0.003 0.000 1.163 11 Y CB -1.357 37.108 38.460 0.008 0.000 0.988 11 Y HN -0.165 nan 8.280 nan 0.000 0.518 12 L N -0.618 120.728 121.223 0.205 0.000 2.056 12 L HA -0.214 4.129 4.340 0.005 0.000 0.207 12 L C 2.458 179.511 176.870 0.306 0.000 1.078 12 L CA 1.090 56.072 54.840 0.238 0.000 0.749 12 L CB -0.688 41.516 42.059 0.241 0.000 0.901 12 L HN 0.303 nan 8.230 nan 0.000 0.433 13 L N -0.018 121.303 121.223 0.163 0.000 1.989 13 L HA -0.287 4.056 4.340 0.005 0.000 0.211 13 L C 2.945 179.990 176.870 0.292 0.000 1.071 13 L CA 1.546 56.563 54.840 0.296 0.000 0.749 13 L CB -0.250 41.823 42.059 0.023 0.000 0.890 13 L HN 0.233 nan 8.230 nan 0.000 0.431 14 R N -0.501 120.080 120.500 0.134 0.000 2.083 14 R HA -0.217 4.126 4.340 0.005 0.000 0.237 14 R C 2.243 178.688 176.300 0.241 0.000 1.137 14 R CA 1.710 57.878 56.100 0.115 0.000 0.951 14 R CB -0.367 29.924 30.300 -0.015 0.000 0.851 14 R HN 0.578 nan 8.270 nan 0.000 0.434 15 A N -0.366 122.602 122.820 0.246 0.000 1.877 15 A HA -0.217 4.106 4.320 0.005 0.000 0.216 15 A C 2.016 179.796 177.584 0.327 0.000 1.186 15 A CA 1.309 53.502 52.037 0.260 0.000 0.620 15 A CB -0.910 18.230 19.000 0.233 0.000 0.822 15 A HN 0.534 nan 8.150 nan 0.000 0.443 16 Y N -1.484 118.971 120.300 0.258 0.000 2.224 16 Y HA -0.250 4.304 4.550 0.006 0.000 0.289 16 Y C 2.227 178.338 175.900 0.351 0.000 1.146 16 Y CA 1.887 60.151 58.100 0.274 0.000 1.182 16 Y CB -0.523 38.063 38.460 0.211 0.000 0.983 16 Y HN 0.489 nan 8.280 nan 0.000 0.524 17 Y N 0.841 121.326 120.300 0.307 0.000 2.128 17 Y HA -0.300 4.253 4.550 0.004 0.000 0.284 17 Y C 2.151 178.130 175.900 0.131 0.000 1.154 17 Y CA 2.169 60.389 58.100 0.200 0.000 1.149 17 Y CB -0.400 38.146 38.460 0.143 0.000 0.976 17 Y HN 0.101 nan 8.280 nan 0.000 0.505 18 D N -0.792 119.815 120.400 0.345 0.000 2.144 18 D HA -0.221 4.422 4.640 0.005 0.000 0.199 18 D C 1.707 178.059 176.300 0.087 0.000 0.984 18 D CA 1.365 55.486 54.000 0.201 0.000 0.834 18 D CB -0.839 40.082 40.800 0.201 0.000 0.955 18 D HN 0.617 nan 8.370 nan 0.000 0.465 19 W N 1.498 122.758 121.300 -0.067 0.000 2.358 19 W HA -0.101 4.562 4.660 0.004 0.000 0.303 19 W C 1.997 178.440 176.519 -0.126 0.000 1.208 19 W CA 1.031 58.298 57.345 -0.130 0.000 1.274 19 W CB -0.404 28.904 29.460 -0.252 0.000 1.138 19 W HN -0.102 nan 8.180 nan 0.000 0.515 20 L N -0.351 120.839 121.223 -0.055 0.000 1.994 20 L HA -0.271 4.072 4.340 0.005 0.000 0.208 20 L C 2.358 179.079 176.870 -0.249 0.000 1.071 20 L CA 1.513 56.279 54.840 -0.123 0.000 0.745 20 L CB -1.384 40.670 42.059 -0.007 0.000 0.892 20 L HN -0.143 nan 8.230 nan 0.000 0.431 21 V N -0.323 119.417 119.914 -0.289 0.000 2.295 21 V HA -0.298 3.825 4.120 0.005 0.000 0.246 21 V C 1.967 177.904 176.094 -0.261 0.000 1.049 21 V CA 1.907 64.043 62.300 -0.273 0.000 1.024 21 V CB -0.548 31.120 31.823 -0.258 0.000 0.648 21 V HN 0.453 nan 8.190 nan 0.000 0.447 22 D N 0.065 120.311 120.400 -0.257 0.000 2.309 22 D HA -0.098 4.545 4.640 0.005 0.000 0.212 22 D C 1.535 177.609 176.300 -0.377 0.000 0.968 22 D CA 0.839 54.687 54.000 -0.254 0.000 0.882 22 D CB -0.252 40.433 40.800 -0.192 0.000 0.918 22 D HN 0.461 nan 8.370 nan 0.000 0.503 23 N N -0.084 118.283 118.700 -0.556 0.000 2.214 23 N HA 0.001 4.744 4.740 0.005 0.000 0.214 23 N C -0.354 174.637 175.510 -0.865 0.000 1.132 23 N CA 0.062 52.662 53.050 -0.750 0.000 0.856 23 N CB 0.818 38.659 38.487 -1.075 0.000 1.020 23 N HN -0.191 nan 8.380 nan 0.000 0.509 24 S N 0.096 115.455 115.700 -0.569 0.000 3.672 24 S HA -0.167 4.306 4.470 0.005 0.000 0.319 24 S C -0.140 174.173 174.600 -0.479 0.000 1.151 24 S CA 0.537 58.458 58.200 -0.464 0.000 0.911 24 S CB -1.999 60.943 63.200 -0.430 0.000 0.939 24 S HN 0.355 nan 8.310 nan 0.000 0.524 25 F N 0.567 120.368 119.950 -0.249 0.000 2.483 25 F HA 0.474 5.005 4.527 0.006 0.000 0.329 25 F C 1.009 176.701 175.800 -0.180 0.000 1.064 25 F CA -0.975 56.904 58.000 -0.202 0.000 0.986 25 F CB 1.396 40.267 39.000 -0.215 0.000 1.218 25 F HN -0.107 nan 8.300 nan 0.000 0.484 26 T N 3.372 117.979 114.554 0.089 0.000 2.762 26 T HA 0.253 4.606 4.350 0.005 0.000 0.303 26 T C -2.637 172.075 174.700 0.021 0.000 0.977 26 T CA -1.542 60.570 62.100 0.020 0.000 0.961 26 T CB 0.609 69.495 68.868 0.031 0.000 0.944 26 T HN 0.091 nan 8.240 nan 0.000 0.481 27 P HA 0.151 nan 4.420 nan 0.000 0.265 27 P C -1.009 176.353 177.300 0.104 0.000 1.222 27 P CA -0.117 62.968 63.100 -0.026 0.000 0.767 27 P CB 0.098 31.672 31.700 -0.210 0.000 0.801 28 Y N 3.123 123.223 120.300 -0.334 0.000 2.393 28 Y HA 0.514 5.067 4.550 0.004 0.000 0.341 28 Y C -0.019 175.739 175.900 -0.236 0.000 0.988 28 Y CA -1.059 56.799 58.100 -0.402 0.000 1.078 28 Y CB 1.601 39.549 38.460 -0.854 0.000 1.203 28 Y HN 0.197 nan 8.280 nan 0.000 0.453 29 L N 4.155 125.378 121.223 -0.000 0.000 2.322 29 L HA 0.713 5.056 4.340 0.005 0.000 0.281 29 L C -1.315 175.651 176.870 0.160 0.000 1.014 29 L CA -0.644 54.264 54.840 0.112 0.000 0.815 29 L CB 1.401 43.522 42.059 0.104 0.000 1.247 29 L HN 0.363 nan 8.230 nan 0.000 0.421 30 V N 6.001 126.038 119.914 0.205 0.000 2.383 30 V HA 0.516 4.639 4.120 0.005 0.000 0.275 30 V C -0.201 175.964 176.094 0.120 0.000 1.036 30 V CA -0.510 61.898 62.300 0.179 0.000 0.889 30 V CB 1.459 33.382 31.823 0.167 0.000 0.985 30 V HN 0.557 nan 8.190 nan 0.000 0.459 31 V N 3.398 123.372 119.914 0.101 0.000 2.628 31 V HA 0.417 4.540 4.120 0.005 0.000 0.306 31 V C -0.362 175.768 176.094 0.060 0.000 1.045 31 V CA -0.732 61.607 62.300 0.066 0.000 0.905 31 V CB 2.264 34.128 31.823 0.069 0.000 0.997 31 V HN 0.884 nan 8.190 nan 0.000 0.436 32 D N 3.099 123.522 120.400 0.040 0.000 2.411 32 D HA 0.374 5.017 4.640 0.005 0.000 0.225 32 D C 0.861 177.218 176.300 0.096 0.000 1.156 32 D CA -0.055 53.987 54.000 0.070 0.000 0.874 32 D CB 1.651 42.500 40.800 0.082 0.000 1.034 32 D HN 0.624 nan 8.370 nan 0.000 0.502 33 A N 3.175 126.045 122.820 0.084 0.000 2.216 33 A HA -0.075 4.248 4.320 0.005 0.000 0.214 33 A C 1.950 179.587 177.584 0.087 0.000 1.160 33 A CA 1.028 53.112 52.037 0.079 0.000 0.725 33 A CB -0.189 18.848 19.000 0.061 0.000 0.784 33 A HN 0.580 nan 8.150 nan 0.000 0.472 34 T N -1.475 113.140 114.554 0.101 0.000 2.770 34 T HA -0.026 4.327 4.350 0.005 0.000 0.263 34 T C 0.665 175.427 174.700 0.103 0.000 1.039 34 T CA 0.475 62.626 62.100 0.086 0.000 1.142 34 T CB -0.387 68.529 68.868 0.080 0.000 0.868 34 T HN 0.444 nan 8.240 nan 0.000 0.435 35 Y N 2.666 122.977 120.300 0.019 0.000 3.036 35 Y HA -0.078 4.474 4.550 0.004 0.000 0.354 35 Y C 0.380 176.296 175.900 0.026 0.000 1.267 35 Y CA -0.366 57.746 58.100 0.019 0.000 1.606 35 Y CB -0.289 38.172 38.460 0.002 0.000 1.164 35 Y HN 0.167 nan 8.280 nan 0.000 0.587 36 L N 6.352 127.377 121.223 -0.330 0.000 2.601 36 L HA -0.012 4.331 4.340 0.005 0.000 0.277 36 L C 1.408 178.299 176.870 0.035 0.000 1.219 36 L CA 1.115 55.865 54.840 -0.150 0.000 0.915 36 L CB -0.408 41.520 42.059 -0.217 0.000 1.160 36 L HN 1.099 nan 8.230 nan 0.000 0.494 37 G N 2.289 111.146 108.800 0.095 0.000 2.213 37 G HA2 -0.239 3.724 3.960 0.005 0.000 0.236 37 G HA3 -0.239 3.724 3.960 0.005 0.000 0.236 37 G C 0.117 175.171 174.900 0.256 0.000 0.991 37 G CA -0.121 45.101 45.100 0.204 0.000 0.629 37 G HN 0.403 nan 8.290 nan 0.000 0.517 38 V N 1.393 121.412 119.914 0.175 0.000 2.585 38 V HA 0.331 4.454 4.120 0.005 0.000 0.296 38 V C 0.647 176.803 176.094 0.104 0.000 1.035 38 V CA 0.535 62.912 62.300 0.128 0.000 1.084 38 V CB 1.455 33.338 31.823 0.100 0.000 0.953 38 V HN 0.480 nan 8.190 nan 0.000 0.483 39 N N 4.137 122.895 118.700 0.097 0.000 2.623 39 N HA 0.595 5.338 4.740 0.005 0.000 0.256 39 N C -1.078 174.409 175.510 -0.039 0.000 1.045 39 N CA -0.410 52.659 53.050 0.032 0.000 0.863 39 N CB 1.456 39.969 38.487 0.043 0.000 1.182 39 N HN 0.587 nan 8.380 nan 0.000 0.523 40 V N 0.880 120.753 119.914 -0.068 0.000 3.159 40 V HA 0.671 4.794 4.120 0.005 0.000 0.308 40 V C -2.777 173.202 176.094 -0.191 0.000 1.190 40 V CA -2.273 59.942 62.300 -0.142 0.000 1.037 40 V CB 1.312 33.085 31.823 -0.084 0.000 1.060 40 V HN 0.355 nan 8.190 nan 0.000 0.437 41 P HA 0.177 nan 4.420 nan 0.000 0.258 41 P C 1.100 178.340 177.300 -0.100 0.000 1.214 41 P CA 0.148 63.039 63.100 -0.349 0.000 0.872 41 P CB 0.526 31.704 31.700 -0.870 0.000 0.890 42 V N 3.460 123.349 119.914 -0.041 0.000 2.660 42 V HA -0.246 3.877 4.120 0.005 0.000 0.257 42 V C 1.981 178.105 176.094 0.050 0.000 1.088 42 V CA 1.957 64.262 62.300 0.008 0.000 1.106 42 V CB -1.111 30.711 31.823 -0.001 0.000 0.686 42 V HN 0.591 nan 8.190 nan 0.000 0.481 43 E N -1.059 119.205 120.200 0.108 0.000 2.489 43 E HA -0.100 4.253 4.350 0.005 0.000 0.193 43 E C 0.902 177.513 176.600 0.018 0.000 1.057 43 E CA 0.434 56.875 56.400 0.068 0.000 0.866 43 E CB -0.093 29.632 29.700 0.041 0.000 0.916 43 E HN 0.672 nan 8.360 nan 0.000 0.500 44 Y N 0.391 120.657 120.300 -0.056 0.000 2.584 44 Y HA 0.266 4.818 4.550 0.005 0.000 0.254 44 Y C 0.509 176.416 175.900 0.013 0.000 1.177 44 Y CA -0.593 57.501 58.100 -0.010 0.000 1.216 44 Y CB 0.956 39.402 38.460 -0.024 0.000 1.172 44 Y HN -0.185 nan 8.280 nan 0.000 0.529 45 V N 1.749 121.735 119.914 0.120 0.000 2.509 45 V HA 0.288 4.411 4.120 0.005 0.000 0.284 45 V C -0.189 175.939 176.094 0.057 0.000 1.047 45 V CA -0.825 61.526 62.300 0.084 0.000 0.952 45 V CB 1.490 33.348 31.823 0.059 0.000 0.988 45 V HN 0.095 nan 8.190 nan 0.000 0.469 46 K N 2.962 123.398 120.400 0.060 0.000 2.507 46 K HA 0.416 4.739 4.320 0.005 0.000 0.252 46 K C -0.838 175.789 176.600 0.044 0.000 0.943 46 K CA -0.763 55.551 56.287 0.044 0.000 0.808 46 K CB 1.515 34.044 32.500 0.048 0.000 1.142 46 K HN 0.634 nan 8.250 nan 0.000 0.426 47 D N 1.709 122.129 120.400 0.033 0.000 2.772 47 D HA -0.154 4.489 4.640 0.005 0.000 0.233 47 D C 0.478 176.801 176.300 0.039 0.000 1.143 47 D CA 1.906 55.925 54.000 0.032 0.000 0.700 47 D CB -1.142 39.676 40.800 0.031 0.000 1.076 47 D HN 1.071 nan 8.370 nan 0.000 0.430 48 G N 0.207 109.032 108.800 0.041 0.000 2.350 48 G HA2 -0.224 3.739 3.960 0.005 0.000 0.298 48 G HA3 -0.224 3.739 3.960 0.005 0.000 0.298 48 G C -0.017 174.917 174.900 0.058 0.000 1.037 48 G CA 1.038 46.167 45.100 0.048 0.000 1.074 48 G HN 0.728 nan 8.290 nan 0.000 0.511 49 Q N -1.187 118.651 119.800 0.062 0.000 2.545 49 Q HA 0.701 5.044 4.340 0.005 0.000 0.273 49 Q C -1.645 174.408 176.000 0.088 0.000 0.975 49 Q CA -0.995 54.851 55.803 0.072 0.000 0.876 49 Q CB 1.917 30.695 28.738 0.066 0.000 1.472 49 Q HN 0.728 nan 8.270 nan 0.000 0.389 50 I N 2.569 123.200 120.570 0.102 0.000 2.692 50 I HA 0.545 4.718 4.170 0.005 0.000 0.293 50 I C -1.568 174.633 176.117 0.139 0.000 1.200 50 I CA -0.916 60.460 61.300 0.127 0.000 1.036 50 I CB 2.139 40.216 38.000 0.128 0.000 1.258 50 I HN 0.500 nan 8.210 nan 0.000 0.421 51 V N 7.493 127.500 119.914 0.155 0.000 2.427 51 V HA 0.518 4.641 4.120 0.005 0.000 0.286 51 V C -0.170 175.948 176.094 0.041 0.000 1.034 51 V CA -0.426 61.961 62.300 0.145 0.000 0.893 51 V CB 1.477 33.441 31.823 0.235 0.000 0.982 51 V HN 0.489 nan 8.190 nan 0.000 0.452 52 L N 3.470 124.651 121.223 -0.071 0.000 2.354 52 L HA 0.599 4.942 4.340 0.005 0.000 0.269 52 L C -0.214 176.321 176.870 -0.558 0.000 1.005 52 L CA -0.709 54.033 54.840 -0.163 0.000 0.819 52 L CB 2.039 44.156 42.059 0.095 0.000 1.311 52 L HN 0.520 nan 8.230 nan 0.000 0.423 53 N N 2.176 120.515 118.700 -0.602 0.000 2.414 53 N HA 0.324 5.067 4.740 0.005 0.000 0.256 53 N C -0.200 175.092 175.510 -0.363 0.000 1.029 53 N CA -0.147 52.515 53.050 -0.646 0.000 0.948 53 N CB 1.289 39.522 38.487 -0.424 0.000 1.102 53 N HN 0.624 nan 8.380 nan 0.000 0.496 54 L N 1.727 122.801 121.223 -0.248 0.000 2.728 54 L HA 0.144 4.487 4.340 0.005 0.000 0.238 54 L C 1.028 177.862 176.870 -0.061 0.000 1.143 54 L CA -0.243 54.466 54.840 -0.219 0.000 0.937 54 L CB -0.234 41.809 42.059 -0.028 0.000 1.225 54 L HN 0.482 nan 8.230 nan 0.000 0.507 55 S N 0.004 115.664 115.700 -0.066 0.000 2.580 55 S HA 0.149 4.622 4.470 0.005 0.000 0.261 55 S C 1.548 176.131 174.600 -0.029 0.000 1.366 55 S CA 0.113 58.286 58.200 -0.046 0.000 0.996 55 S CB 1.326 64.507 63.200 -0.032 0.000 0.902 55 S HN 0.202 nan 8.310 nan 0.000 0.566 56 A N 1.441 124.253 122.820 -0.013 0.000 1.902 56 A HA -0.046 4.277 4.320 0.005 0.000 0.217 56 A C 2.479 180.055 177.584 -0.015 0.000 1.181 56 A CA 1.907 53.944 52.037 -0.000 0.000 0.623 56 A CB -1.634 17.367 19.000 0.001 0.000 0.818 56 A HN 1.391 nan 8.150 nan 0.000 0.443 57 S N -0.630 115.056 115.700 -0.023 0.000 2.481 57 S HA 0.279 4.752 4.470 0.005 0.000 0.231 57 S C 1.555 176.136 174.600 -0.032 0.000 0.996 57 S CA 0.916 59.103 58.200 -0.022 0.000 0.942 57 S CB -0.202 62.986 63.200 -0.021 0.000 0.768 57 S HN 0.870 nan 8.310 nan 0.000 0.520 58 A N 1.107 123.896 122.820 -0.051 0.000 2.348 58 A HA 0.440 4.763 4.320 0.005 0.000 0.224 58 A C 0.966 178.503 177.584 -0.079 0.000 1.227 58 A CA 0.383 52.373 52.037 -0.080 0.000 0.885 58 A CB -0.137 18.796 19.000 -0.112 0.000 0.933 58 A HN 0.624 nan 8.150 nan 0.000 0.506 59 T N -3.709 110.811 114.554 -0.056 0.000 2.901 59 T HA 0.664 5.017 4.350 0.005 0.000 0.293 59 T C -0.251 174.483 174.700 0.057 0.000 1.084 59 T CA -0.223 61.872 62.100 -0.008 0.000 1.008 59 T CB 1.799 70.549 68.868 -0.196 0.000 1.170 59 T HN 0.667 nan 8.240 nan 0.000 0.509 60 G N 0.561 109.444 108.800 0.138 0.000 2.666 60 G HA2 0.523 4.486 3.960 0.005 0.000 0.303 60 G HA3 0.523 4.486 3.960 0.005 0.000 0.303 60 G C -0.266 174.712 174.900 0.131 0.000 1.412 60 G CA -0.934 44.229 45.100 0.105 0.000 0.979 60 G HN 0.834 nan 8.290 nan 0.000 0.507 61 N N -0.407 118.348 118.700 0.092 0.000 2.738 61 N HA -0.159 4.584 4.740 0.005 0.000 0.249 61 N C 0.102 175.690 175.510 0.130 0.000 1.047 61 N CA 0.339 53.444 53.050 0.092 0.000 0.707 61 N CB -0.759 37.778 38.487 0.083 0.000 0.937 61 N HN 0.598 nan 8.380 nan 0.000 0.545 62 L N 0.936 122.226 121.223 0.112 0.000 2.499 62 L HA 0.062 4.405 4.340 0.005 0.000 0.273 62 L C 0.457 177.366 176.870 0.065 0.000 1.195 62 L CA 0.890 55.795 54.840 0.108 0.000 0.882 62 L CB 0.427 42.466 42.059 -0.033 0.000 1.133 62 L HN 0.135 nan 8.230 nan 0.000 0.483 63 Q N 6.240 126.110 119.800 0.117 0.000 2.320 63 Q HA 0.398 4.741 4.340 0.005 0.000 0.268 63 Q C -1.260 174.759 176.000 0.032 0.000 1.023 63 Q CA -0.401 55.454 55.803 0.086 0.000 0.744 63 Q CB 1.631 30.494 28.738 0.208 0.000 1.246 63 Q HN 0.647 nan 8.270 nan 0.000 0.462 64 L N 2.620 123.781 121.223 -0.102 0.000 2.407 64 L HA 0.344 4.687 4.340 0.005 0.000 0.261 64 L C 0.184 176.922 176.870 -0.220 0.000 1.108 64 L CA -0.183 54.556 54.840 -0.169 0.000 0.995 64 L CB 0.783 42.684 42.059 -0.264 0.000 1.349 64 L HN 0.454 nan 8.230 nan 0.000 0.423 65 T N 0.036 114.414 114.554 -0.294 0.000 2.918 65 T HA 0.135 4.488 4.350 0.005 0.000 0.283 65 T C 1.227 175.672 174.700 -0.426 0.000 1.001 65 T CA -0.408 61.413 62.100 -0.466 0.000 1.041 65 T CB 1.334 69.616 68.868 -0.978 0.000 1.028 65 T HN 0.412 nan 8.240 nan 0.000 0.511 66 N N 1.390 119.857 118.700 -0.388 0.000 2.205 66 N HA -0.083 4.660 4.740 0.005 0.000 0.186 66 N C 1.273 176.662 175.510 -0.201 0.000 1.015 66 N CA 1.185 54.060 53.050 -0.292 0.000 0.862 66 N CB 0.047 38.407 38.487 -0.213 0.000 0.986 66 N HN 0.526 nan 8.380 nan 0.000 0.429 67 D N -1.303 118.928 120.400 -0.283 0.000 2.338 67 D HA 0.074 4.717 4.640 0.005 0.000 0.208 67 D C 0.094 176.363 176.300 -0.051 0.000 0.997 67 D CA 0.460 54.392 54.000 -0.112 0.000 0.880 67 D CB 0.575 41.370 40.800 -0.009 0.000 0.980 67 D HN 0.254 nan 8.370 nan 0.000 0.509 68 F N -0.714 119.182 119.950 -0.090 0.000 2.779 68 F HA 0.549 5.079 4.527 0.005 0.000 0.316 68 F C -1.642 174.061 175.800 -0.162 0.000 1.164 68 F CA -1.528 56.349 58.000 -0.205 0.000 0.924 68 F CB 0.878 39.699 39.000 -0.300 0.000 1.348 68 F HN -0.399 nan 8.300 nan 0.000 0.467 69 I N 1.383 122.075 120.570 0.204 0.000 2.569 69 I HA 0.565 4.738 4.170 0.005 0.000 0.296 69 I C -1.115 175.150 176.117 0.246 0.000 1.028 69 I CA -0.633 60.788 61.300 0.202 0.000 1.082 69 I CB 2.144 40.209 38.000 0.108 0.000 1.264 69 I HN 0.737 nan 8.210 nan 0.000 0.429 70 Q N 6.106 126.100 119.800 0.324 0.000 2.353 70 Q HA 0.658 5.001 4.340 0.005 0.000 0.275 70 Q C -1.923 174.262 176.000 0.309 0.000 1.029 70 Q CA -0.571 55.354 55.803 0.203 0.000 0.848 70 Q CB 2.999 31.829 28.738 0.153 0.000 1.390 70 Q HN 0.597 nan 8.270 nan 0.000 0.401 71 F N -0.592 119.392 119.950 0.056 0.000 2.978 71 F HA 0.522 5.052 4.527 0.004 0.000 0.324 71 F C -2.064 173.761 175.800 0.042 0.000 1.157 71 F CA -1.153 56.872 58.000 0.041 0.000 0.879 71 F CB 0.877 39.894 39.000 0.029 0.000 1.364 71 F HN 0.450 nan 8.300 nan 0.000 0.465 72 N N 0.541 119.370 118.700 0.214 0.000 2.362 72 N HA 0.821 5.564 4.740 0.005 0.000 0.298 72 N C -1.398 174.268 175.510 0.260 0.000 1.048 72 N CA -0.502 52.609 53.050 0.101 0.000 0.858 72 N CB 2.143 40.676 38.487 0.076 0.000 1.218 72 N HN 1.004 nan 8.380 nan 0.000 0.488 73 A N 1.648 124.569 122.820 0.168 0.000 2.539 73 A HA 0.697 5.020 4.320 0.005 0.000 0.296 73 A C -0.979 176.605 177.584 -0.000 0.000 1.073 73 A CA -0.771 51.335 52.037 0.115 0.000 0.700 73 A CB 1.266 20.389 19.000 0.204 0.000 1.296 73 A HN 0.643 nan 8.150 nan 0.000 0.405 74 R N 0.311 120.719 120.500 -0.153 0.000 2.338 74 R HA 0.558 4.901 4.340 0.005 0.000 0.317 74 R C -1.803 174.319 176.300 -0.297 0.000 0.968 74 R CA -0.074 55.967 56.100 -0.098 0.000 0.849 74 R CB 1.061 31.334 30.300 -0.044 0.000 1.128 74 R HN 0.509 nan 8.270 nan 0.000 0.448 75 F N 2.488 122.383 119.950 -0.092 0.000 2.325 75 F HA 0.301 4.832 4.527 0.007 0.000 0.369 75 F C 0.282 176.086 175.800 0.007 0.000 1.095 75 F CA -1.042 56.880 58.000 -0.130 0.000 1.082 75 F CB 1.354 40.041 39.000 -0.521 0.000 1.289 75 F HN 0.451 nan 8.300 nan 0.000 0.462 76 K N 2.252 122.760 120.400 0.180 0.000 3.244 76 K HA -0.220 4.103 4.320 0.005 0.000 0.270 76 K C 1.073 177.744 176.600 0.117 0.000 1.016 76 K CA 0.554 56.941 56.287 0.167 0.000 0.754 76 K CB -1.342 31.305 32.500 0.245 0.000 1.326 76 K HN 1.164 nan 8.250 nan 0.000 0.465 77 G N -1.091 107.755 108.800 0.076 0.000 2.550 77 G HA2 -0.379 3.584 3.960 0.005 0.000 0.233 77 G HA3 -0.379 3.584 3.960 0.005 0.000 0.233 77 G C 0.246 175.183 174.900 0.062 0.000 1.170 77 G CA 0.037 45.171 45.100 0.057 0.000 0.693 77 G HN 0.371 nan 8.290 nan 0.000 0.512 78 V N 2.705 122.671 119.914 0.086 0.000 2.416 78 V HA 0.422 4.545 4.120 0.005 0.000 0.260 78 V C 1.190 177.340 176.094 0.093 0.000 1.018 78 V CA 0.846 63.193 62.300 0.078 0.000 1.120 78 V CB 0.706 32.576 31.823 0.078 0.000 1.081 78 V HN 0.671 nan 8.190 nan 0.000 0.474 79 S N 6.974 122.712 115.700 0.064 0.000 2.516 79 S HA 0.377 4.850 4.470 0.005 0.000 0.282 79 S C 0.090 174.727 174.600 0.062 0.000 1.286 79 S CA -0.286 57.953 58.200 0.066 0.000 1.066 79 S CB 0.015 63.237 63.200 0.038 0.000 0.884 79 S HN 0.752 nan 8.310 nan 0.000 0.491 80 R N 2.672 123.232 120.500 0.100 0.000 2.867 80 R HA 0.437 4.780 4.340 0.005 0.000 0.268 80 R C -1.093 175.207 176.300 -0.000 0.000 1.014 80 R CA -0.872 55.247 56.100 0.032 0.000 0.946 80 R CB 1.843 32.128 30.300 -0.025 0.000 1.208 80 R HN 0.694 nan 8.270 nan 0.000 0.477 81 E N 2.047 122.200 120.200 -0.079 0.000 2.199 81 E HA 0.421 4.774 4.350 0.005 0.000 0.269 81 E C -1.149 175.314 176.600 -0.228 0.000 0.899 81 E CA -0.553 55.754 56.400 -0.155 0.000 0.772 81 E CB 1.253 30.889 29.700 -0.107 0.000 1.155 81 E HN 0.330 nan 8.360 nan 0.000 0.408 82 L N 3.734 124.702 121.223 -0.425 0.000 2.334 82 L HA 0.512 4.855 4.340 0.005 0.000 0.273 82 L C -0.991 175.744 176.870 -0.226 0.000 1.013 82 L CA -1.270 53.350 54.840 -0.366 0.000 0.816 82 L CB 1.305 43.050 42.059 -0.523 0.000 1.278 82 L HN 0.612 nan 8.230 nan 0.000 0.431 83 Y N 3.014 123.184 120.300 -0.216 0.000 2.338 83 Y HA 0.660 5.212 4.550 0.004 0.000 0.333 83 Y C -1.085 174.776 175.900 -0.066 0.000 0.968 83 Y CA -0.699 57.302 58.100 -0.165 0.000 1.123 83 Y CB 1.349 39.688 38.460 -0.201 0.000 1.165 83 Y HN 0.404 nan 8.280 nan 0.000 0.452 84 I N 9.599 129.874 120.570 -0.493 0.000 2.468 84 I HA 0.398 4.571 4.170 0.005 0.000 0.284 84 I C -2.383 173.489 176.117 -0.407 0.000 1.038 84 I CA -2.151 58.949 61.300 -0.334 0.000 1.083 84 I CB 1.884 39.826 38.000 -0.096 0.000 1.223 84 I HN 0.501 nan 8.210 nan 0.000 0.443 88 A N 0.374 122.488 122.820 -1.176 0.000 2.081 88 A HA 0.725 5.048 4.320 0.005 0.000 0.214 88 A C 1.563 178.961 177.584 -0.310 0.000 1.158 88 A CA 1.329 52.946 52.037 -0.701 0.000 0.724 88 A CB -0.138 18.662 19.000 -0.334 0.000 0.826 88 A HN 1.353 nan 8.150 nan 0.000 0.463 89 A N 0.253 122.903 122.820 -0.284 0.000 2.395 89 A HA 0.540 4.863 4.320 0.005 0.000 0.286 89 A C 0.848 178.490 177.584 0.096 0.000 1.193 89 A CA -0.288 51.720 52.037 -0.049 0.000 0.852 89 A CB -0.192 18.790 19.000 -0.030 0.000 1.118 89 A HN 0.428 nan 8.150 nan 0.000 0.524 90 L N 1.541 122.841 121.223 0.128 0.000 2.354 90 L HA 0.366 4.709 4.340 0.005 0.000 0.212 90 L C 1.089 178.005 176.870 0.077 0.000 1.091 90 L CA 1.014 55.936 54.840 0.137 0.000 0.828 90 L CB -0.184 41.906 42.059 0.052 0.000 0.973 90 L HN 0.800 nan 8.230 nan 0.000 0.461 91 A N -0.200 122.633 122.820 0.021 0.000 2.586 91 A HA 0.647 4.970 4.320 0.005 0.000 0.291 91 A C -1.804 175.756 177.584 -0.040 0.000 1.062 91 A CA -0.380 51.490 52.037 -0.278 0.000 0.666 91 A CB 1.617 20.506 19.000 -0.184 0.000 1.281 91 A HN -0.018 nan 8.150 nan 0.000 0.421 92 I N 0.948 121.441 120.570 -0.127 0.000 2.607 92 I HA 0.792 4.965 4.170 0.005 0.000 0.290 92 I C -1.476 174.756 176.117 0.191 0.000 1.129 92 I CA -0.759 60.614 61.300 0.123 0.000 1.042 92 I CB 1.824 39.961 38.000 0.229 0.000 1.242 92 I HN 1.007 nan 8.210 nan 0.000 0.421 93 Y N 5.198 125.561 120.300 0.104 0.000 2.705 93 Y HA 0.863 5.416 4.550 0.004 0.000 0.332 93 Y C -1.170 174.782 175.900 0.087 0.000 1.221 93 Y CA -1.263 56.893 58.100 0.094 0.000 1.059 93 Y CB 0.958 39.411 38.460 -0.012 0.000 1.298 93 Y HN 0.560 nan 8.280 nan 0.000 0.459 94 A N 2.193 125.054 122.820 0.067 0.000 2.276 94 A HA 0.413 4.736 4.320 0.005 0.000 0.300 94 A C 1.137 178.633 177.584 -0.147 0.000 1.235 94 A CA -0.631 51.313 52.037 -0.155 0.000 0.867 94 A CB 0.782 19.499 19.000 -0.471 0.000 1.137 94 A HN 0.941 nan 8.150 nan 0.000 0.527 95 R N 1.370 121.657 120.500 -0.356 0.000 2.091 95 R HA -0.157 4.186 4.340 0.005 0.000 0.238 95 R C 0.394 176.597 176.300 -0.161 0.000 1.136 95 R CA 2.037 57.872 56.100 -0.442 0.000 0.959 95 R CB -0.014 29.809 30.300 -0.794 0.000 0.856 95 R HN 0.828 nan 8.270 nan 0.000 0.437 96 E N 0.253 120.403 120.200 -0.083 0.000 2.520 96 E HA -0.099 4.254 4.350 0.005 0.000 0.201 96 E C 0.328 176.928 176.600 0.001 0.000 1.122 96 E CA 0.985 57.388 56.400 0.005 0.000 0.896 96 E CB -0.104 29.680 29.700 0.138 0.000 0.891 96 E HN 0.696 nan 8.360 nan 0.000 0.533 97 N N -4.055 114.626 118.700 -0.032 0.000 1.850 97 N HA -0.033 4.710 4.740 0.005 0.000 0.225 97 N C 0.964 176.465 175.510 -0.015 0.000 1.455 97 N CA 0.177 53.212 53.050 -0.025 0.000 0.689 97 N CB -0.066 38.392 38.487 -0.047 0.000 1.034 97 N HN 0.118 nan 8.380 nan 0.000 0.581 98 G N 1.155 109.980 108.800 0.041 0.000 2.203 98 G HA2 -0.232 3.731 3.960 0.005 0.000 0.263 98 G HA3 -0.232 3.731 3.960 0.005 0.000 0.263 98 G C -1.025 173.852 174.900 -0.039 0.000 1.012 98 G CA 0.874 45.978 45.100 0.006 0.000 0.749 98 G HN 0.531 nan 8.290 nan 0.000 0.512 99 D N 0.091 120.504 120.400 0.021 0.000 2.303 99 D HA 0.664 5.307 4.640 0.005 0.000 0.236 99 D C 0.804 177.166 176.300 0.104 0.000 1.068 99 D CA 0.856 54.859 54.000 0.005 0.000 0.830 99 D CB 1.255 42.043 40.800 -0.019 0.000 1.109 99 D HN 0.546 nan 8.370 nan 0.000 0.496 100 G N 0.132 108.954 108.800 0.037 0.000 2.791 100 G HA2 0.592 4.555 3.960 0.005 0.000 0.158 100 G HA3 0.592 4.555 3.960 0.005 0.000 0.158 100 G C -0.926 173.731 174.900 -0.405 0.000 1.193 100 G CA 0.089 45.176 45.100 -0.022 0.000 1.032 100 G HN 0.556 nan 8.290 nan 0.000 0.557 104 E N 2.812 123.145 120.200 0.223 0.000 2.383 104 E HA 0.393 4.746 4.350 0.005 0.000 0.264 104 E C -2.440 174.252 176.600 0.154 0.000 1.050 104 E CA -1.483 54.996 56.400 0.133 0.000 0.896 104 E CB 0.652 30.412 29.700 0.100 0.000 0.982 104 E HN 0.083 nan 8.360 nan 0.000 0.424 105 P HA 0.145 nan 4.420 nan 0.000 0.275 105 P C -1.141 176.235 177.300 0.128 0.000 1.228 105 P CA 0.067 63.249 63.100 0.137 0.000 0.786 105 P CB 0.612 32.373 31.700 0.101 0.000 0.927 106 E N 1.399 121.697 120.200 0.164 0.000 2.224 106 E HA 0.089 4.442 4.350 0.005 0.000 0.265 106 E C 0.417 177.018 176.600 0.002 0.000 0.878 106 E CA -0.518 55.905 56.400 0.039 0.000 0.759 106 E CB 1.622 31.281 29.700 -0.069 0.000 1.164 106 E HN 0.455 nan 8.360 nan 0.000 0.414 107 E N 1.442 121.633 120.200 -0.016 0.000 2.136 107 E HA -0.281 4.072 4.350 0.005 0.000 0.208 107 E C 1.926 178.518 176.600 -0.013 0.000 1.035 107 E CA 2.152 58.550 56.400 -0.004 0.000 0.838 107 E CB -0.261 29.432 29.700 -0.013 0.000 0.748 107 E HN 0.580 nan 8.360 nan 0.000 0.459 108 I N -2.145 118.363 120.570 -0.104 0.000 2.493 108 I HA -0.226 3.947 4.170 0.005 0.000 0.254 108 I C 2.063 178.194 176.117 0.022 0.000 1.160 108 I CA 1.363 62.612 61.300 -0.085 0.000 1.445 108 I CB -0.623 37.282 38.000 -0.159 0.000 1.086 108 I HN 0.059 nan 8.210 nan 0.000 0.433 109 Y N 1.369 121.728 120.300 0.099 0.000 2.224 109 Y HA -0.211 4.342 4.550 0.005 0.000 0.289 109 Y C 2.230 178.277 175.900 0.245 0.000 1.146 109 Y CA 0.832 59.036 58.100 0.174 0.000 1.182 109 Y CB -0.319 38.194 38.460 0.088 0.000 0.983 109 Y HN 0.216 nan 8.280 nan 0.000 0.524 110 D N 0.108 120.689 120.400 0.302 0.000 2.117 110 D HA -0.151 4.492 4.640 0.005 0.000 0.198 110 D C 1.811 178.192 176.300 0.134 0.000 0.982 110 D CA 1.359 55.484 54.000 0.208 0.000 0.828 110 D CB -0.273 40.608 40.800 0.135 0.000 0.967 110 D HN 0.416 nan 8.370 nan 0.000 0.464 111 E N 0.115 120.379 120.200 0.107 0.000 2.077 111 E HA -0.104 4.249 4.350 0.005 0.000 0.193 111 E C 1.947 178.583 176.600 0.061 0.000 0.989 111 E CA 0.525 56.964 56.400 0.065 0.000 0.800 111 E CB -0.125 29.602 29.700 0.047 0.000 0.746 111 E HN 0.294 nan 8.360 nan 0.000 0.452 112 L N 0.770 122.061 121.223 0.112 0.000 2.622 112 L HA -0.054 4.289 4.340 0.005 0.000 0.233 112 L C 1.513 178.343 176.870 -0.067 0.000 1.156 112 L CA 0.326 55.219 54.840 0.089 0.000 0.866 112 L CB -0.171 42.021 42.059 0.221 0.000 0.980 112 L HN 0.082 nan 8.230 nan 0.000 0.448 113 N N -0.269 118.368 118.700 -0.105 0.000 2.200 113 N HA 0.207 4.950 4.740 0.005 0.000 0.224 113 N C 0.178 175.606 175.510 -0.136 0.000 1.179 113 N CA -0.156 52.708 53.050 -0.309 0.000 0.877 113 N CB 0.470 38.731 38.487 -0.376 0.000 1.072 113 N HN 0.085 nan 8.380 nan 0.000 0.519 114 I N 1.539 122.073 120.570 -0.060 0.000 2.471 114 I HA 0.058 4.231 4.170 0.005 0.000 0.286 114 I C 0.274 176.366 176.117 -0.042 0.000 1.079 114 I CA 0.090 61.371 61.300 -0.032 0.000 1.398 114 I CB 0.628 38.624 38.000 -0.007 0.000 1.403 114 I HN 0.082 nan 8.210 nan 0.000 0.530 115 E N 7.156 127.334 120.200 -0.036 0.000 2.248 115 E HA 0.406 4.759 4.350 0.005 0.000 0.272 115 E C -2.184 174.405 176.600 -0.019 0.000 1.008 115 E CA -1.748 54.632 56.400 -0.033 0.000 0.856 115 E CB 0.795 30.475 29.700 -0.033 0.000 1.120 115 E HN 0.379 nan 8.360 nan 0.000 0.397 116 P HA 0.088 nan 4.420 nan 0.000 0.274 116 P C -0.290 177.004 177.300 -0.009 0.000 1.231 116 P CA -0.267 62.826 63.100 -0.011 0.000 0.790 116 P CB 0.654 32.347 31.700 -0.010 0.000 0.951 117 D N -0.844 119.553 120.400 -0.006 0.000 2.234 117 D HA -0.021 4.622 4.640 0.005 0.000 0.205 117 D C 0.800 177.098 176.300 -0.004 0.000 0.962 117 D CA 1.255 55.253 54.000 -0.004 0.000 0.855 117 D CB 0.098 40.896 40.800 -0.002 0.000 0.951 117 D HN 0.541 nan 8.370 nan 0.000 0.500 118 T N -2.603 111.948 114.554 -0.005 0.000 2.887 118 T HA 0.505 4.858 4.350 0.005 0.000 0.292 118 T C -0.076 174.621 174.700 -0.006 0.000 1.087 118 T CA -1.010 61.087 62.100 -0.005 0.000 1.009 118 T CB 2.649 71.515 68.868 -0.004 0.000 1.203 118 T HN -0.220 nan 8.240 nan 0.000 0.518 119 E N 0.606 120.803 120.200 -0.006 0.000 2.351 119 E HA 0.286 4.639 4.350 0.005 0.000 0.255 119 E C 0.062 176.658 176.600 -0.006 0.000 1.188 119 E CA -0.962 55.434 56.400 -0.007 0.000 0.940 119 E CB 0.496 30.192 29.700 -0.007 0.000 1.094 119 E HN 0.449 nan 8.360 nan 0.000 0.474 120 Q N 0.699 120.495 119.800 -0.007 0.000 2.318 120 Q HA 0.275 4.618 4.340 0.005 0.000 0.222 120 Q C -2.101 173.896 176.000 -0.006 0.000 1.003 120 Q CA -1.625 54.175 55.803 -0.006 0.000 0.936 120 Q CB -0.082 28.652 28.738 -0.007 0.000 1.204 120 Q HN 0.266 nan 8.270 nan 0.000 0.524 121 P HA 0.263 nan 4.420 nan 0.000 0.271 121 P C -0.409 176.888 177.300 -0.006 0.000 1.220 121 P CA 0.944 64.041 63.100 -0.005 0.000 0.768 121 P CB 0.048 31.745 31.700 -0.004 0.000 0.848 122 T N 0.000 114.551 114.554 -0.005 0.000 3.816 122 T HA 0.000 4.353 4.350 0.005 0.000 0.228 122 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 122 T CB 0.000 nan 68.868 nan 0.000 0.612 122 T HN 0.000 nan 8.240 nan 0.000 0.658