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 1ode_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVRGIRGAIT VEEDTPEAIH QATRELLLKM LEANGIQSYE ELAAVIFTVT DATA SEQUENCE EDLTSAFPAE AARQIGMHRV PLLSAREVPV PGSLPRVIRV LALWNTDTPQ DATA SEQUENCE DRVRHVYLRE AVRLRP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.232 176.300 -0.113 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.543 32.600 -0.095 0.000 1.302 2 V N 1.961 121.831 119.914 -0.074 0.000 2.495 2 V HA 0.822 4.942 4.120 0.000 0.000 0.298 2 V C -0.814 175.262 176.094 -0.030 0.000 1.031 2 V CA -0.799 61.471 62.300 -0.050 0.000 0.871 2 V CB 1.951 33.770 31.823 -0.007 0.000 0.988 2 V HN 0.644 nan 8.190 nan 0.000 0.432 3 R N 2.718 123.216 120.500 -0.003 0.000 2.561 3 R HA 0.591 4.931 4.340 0.000 0.000 0.297 3 R C 0.066 176.463 176.300 0.160 0.000 0.969 3 R CA -0.536 55.600 56.100 0.060 0.000 0.879 3 R CB 2.015 32.335 30.300 0.032 0.000 1.178 3 R HN 0.857 nan 8.270 nan 0.000 0.445 4 G N 2.225 111.115 108.800 0.148 0.000 2.420 4 G HA2 0.553 4.513 3.960 0.000 0.000 0.284 4 G HA3 0.553 4.513 3.960 0.000 0.000 0.284 4 G C -0.202 174.843 174.900 0.243 0.000 1.177 4 G CA -0.523 44.670 45.100 0.155 0.000 0.841 4 G HN 0.444 nan 8.290 nan 0.000 0.527 5 I N 1.768 122.453 120.570 0.191 0.000 2.436 5 I HA 0.389 4.559 4.170 0.000 0.000 0.289 5 I C -0.185 176.031 176.117 0.166 0.000 1.010 5 I CA -0.981 60.450 61.300 0.218 0.000 1.098 5 I CB 1.922 39.949 38.000 0.046 0.000 1.266 5 I HN 0.171 nan 8.210 nan 0.000 0.434 6 R N 3.543 124.244 120.500 0.335 0.000 2.540 6 R HA 0.801 5.141 4.340 0.000 0.000 0.287 6 R C -0.171 176.055 176.300 -0.123 0.000 0.980 6 R CA -0.717 55.390 56.100 0.011 0.000 0.966 6 R CB 1.948 32.168 30.300 -0.134 0.000 1.106 6 R HN 0.887 nan 8.270 nan 0.000 0.480 7 G N -0.549 108.092 108.800 -0.266 0.000 2.696 7 G HA2 0.721 4.681 3.960 0.000 0.000 0.295 7 G HA3 0.721 4.681 3.960 0.000 0.000 0.295 7 G C -1.748 172.918 174.900 -0.389 0.000 1.398 7 G CA -0.285 44.594 45.100 -0.367 0.000 0.920 7 G HN 0.640 nan 8.290 nan 0.000 0.492 8 A N 0.348 122.923 122.820 -0.407 0.000 2.566 8 A HA 0.833 5.153 4.320 0.000 0.000 0.297 8 A C -1.519 176.037 177.584 -0.047 0.000 1.059 8 A CA -0.470 51.466 52.037 -0.168 0.000 0.691 8 A CB 1.436 20.394 19.000 -0.069 0.000 1.282 8 A HN 1.563 nan 8.150 nan 0.000 0.401 9 I N 1.039 121.621 120.570 0.020 0.000 2.908 9 I HA 0.637 4.807 4.170 0.000 0.000 0.300 9 I C -0.220 175.926 176.117 0.048 0.000 1.385 9 I CA -0.281 61.042 61.300 0.040 0.000 1.004 9 I CB 2.573 40.590 38.000 0.028 0.000 1.309 9 I HN 0.941 nan 8.210 nan 0.000 0.449 10 T N 3.057 117.639 114.554 0.046 0.000 2.943 10 T HA 0.697 5.047 4.350 0.000 0.000 0.284 10 T C -0.842 173.873 174.700 0.026 0.000 1.015 10 T CA -0.707 61.416 62.100 0.037 0.000 1.042 10 T CB 1.988 70.878 68.868 0.036 0.000 1.055 10 T HN 0.408 nan 8.240 nan 0.000 0.500 11 V N 0.971 120.895 119.914 0.017 0.000 2.735 11 V HA 0.362 4.482 4.120 0.000 0.000 0.310 11 V C 0.747 176.842 176.094 0.001 0.000 1.061 11 V CA -0.638 61.666 62.300 0.006 0.000 0.913 11 V CB 1.833 33.655 31.823 -0.002 0.000 1.005 11 V HN 1.061 nan 8.190 nan 0.000 0.428 12 E N 3.425 123.623 120.200 -0.002 0.000 2.204 12 E HA -0.048 4.302 4.350 0.000 0.000 0.194 12 E C 0.170 176.763 176.600 -0.011 0.000 0.989 12 E CA 1.114 57.512 56.400 -0.004 0.000 0.824 12 E CB 0.324 30.022 29.700 -0.004 0.000 0.756 12 E HN 0.852 nan 8.360 nan 0.000 0.477 13 E N -0.060 120.129 120.200 -0.018 0.000 2.430 13 E HA 0.186 4.536 4.350 0.000 0.000 0.279 13 E C -1.382 175.195 176.600 -0.039 0.000 1.003 13 E CA -0.824 55.560 56.400 -0.026 0.000 0.801 13 E CB 0.932 30.616 29.700 -0.026 0.000 1.313 13 E HN -0.268 nan 8.360 nan 0.000 0.459 14 D N 1.711 122.085 120.400 -0.044 0.000 2.517 14 D HA 0.202 4.842 4.640 0.000 0.000 0.220 14 D C -1.132 175.121 176.300 -0.079 0.000 1.158 14 D CA 0.305 54.268 54.000 -0.062 0.000 0.992 14 D CB 0.056 40.822 40.800 -0.057 0.000 1.058 14 D HN 0.546 nan 8.370 nan 0.000 0.516 15 T N 0.263 114.759 114.554 -0.096 0.000 2.916 15 T HA 0.452 4.802 4.350 0.000 0.000 0.305 15 T C -2.211 172.379 174.700 -0.183 0.000 1.119 15 T CA -1.807 60.223 62.100 -0.116 0.000 1.008 15 T CB 2.091 70.907 68.868 -0.086 0.000 1.129 15 T HN -0.212 nan 8.240 nan 0.000 0.480 16 P HA -0.071 nan 4.420 nan 0.000 0.215 16 P C 1.152 178.162 177.300 -0.484 0.000 1.153 16 P CA 1.146 63.972 63.100 -0.456 0.000 0.853 16 P CB 0.123 31.622 31.700 -0.336 0.000 0.788 17 E N -0.283 119.787 120.200 -0.218 0.000 2.058 17 E HA -0.162 4.188 4.350 0.000 0.000 0.194 17 E C 2.130 178.686 176.600 -0.073 0.000 0.997 17 E CA 1.721 58.061 56.400 -0.101 0.000 0.801 17 E CB -1.319 28.352 29.700 -0.049 0.000 0.746 17 E HN 0.163 nan 8.360 nan 0.000 0.450 18 A N 0.504 123.273 122.820 -0.085 0.000 1.898 18 A HA -0.113 4.207 4.320 0.000 0.000 0.216 18 A C 2.286 179.844 177.584 -0.043 0.000 1.181 18 A CA 1.134 53.142 52.037 -0.049 0.000 0.620 18 A CB -0.605 18.366 19.000 -0.047 0.000 0.819 18 A HN 0.187 nan 8.150 nan 0.000 0.442 19 I N -1.027 119.485 120.570 -0.097 0.000 2.179 19 I HA -0.290 3.880 4.170 0.000 0.000 0.242 19 I C 2.419 178.565 176.117 0.048 0.000 1.088 19 I CA 1.687 62.953 61.300 -0.057 0.000 1.357 19 I CB -0.635 37.290 38.000 -0.125 0.000 1.051 19 I HN 0.482 nan 8.210 nan 0.000 0.409 20 H N -0.486 118.566 119.070 -0.029 0.000 2.389 20 H HA -0.175 4.381 4.556 0.000 0.000 0.299 20 H C 2.255 177.575 175.328 -0.012 0.000 1.081 20 H CA 0.729 56.761 56.048 -0.027 0.000 1.345 20 H CB 0.099 29.846 29.762 -0.025 0.000 1.393 20 H HN 0.299 nan 8.280 nan 0.000 0.520 21 Q N 1.395 121.263 119.800 0.113 0.000 2.079 21 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 21 Q C 2.485 178.516 176.000 0.052 0.000 0.974 21 Q CA 1.471 57.313 55.803 0.065 0.000 0.840 21 Q CB -0.206 28.555 28.738 0.038 0.000 0.898 21 Q HN 0.474 nan 8.270 nan 0.000 0.430 22 A N -0.105 122.743 122.820 0.047 0.000 1.902 22 A HA -0.133 4.187 4.320 0.000 0.000 0.217 22 A C 2.301 179.918 177.584 0.055 0.000 1.181 22 A CA 2.007 54.070 52.037 0.042 0.000 0.623 22 A CB -0.871 18.150 19.000 0.035 0.000 0.818 22 A HN 0.490 nan 8.150 nan 0.000 0.443 23 T N -0.356 114.243 114.554 0.073 0.000 2.777 23 T HA -0.115 4.235 4.350 0.000 0.000 0.266 23 T C 2.057 176.804 174.700 0.079 0.000 1.040 23 T CA 1.369 63.525 62.100 0.095 0.000 1.141 23 T CB -0.227 68.693 68.868 0.086 0.000 0.868 23 T HN 0.474 nan 8.240 nan 0.000 0.444 24 R N 0.800 121.334 120.500 0.056 0.000 2.073 24 R HA -0.089 4.251 4.340 0.000 0.000 0.234 24 R C 2.588 178.910 176.300 0.036 0.000 1.134 24 R CA 1.457 57.580 56.100 0.039 0.000 0.952 24 R CB -0.272 30.047 30.300 0.031 0.000 0.850 24 R HN 0.541 nan 8.270 nan 0.000 0.433 25 E N 0.790 121.011 120.200 0.034 0.000 2.051 25 E HA -0.220 4.130 4.350 0.000 0.000 0.192 25 E C 1.998 178.608 176.600 0.017 0.000 0.991 25 E CA 1.075 57.489 56.400 0.024 0.000 0.799 25 E CB -0.008 29.706 29.700 0.023 0.000 0.748 25 E HN 0.102 nan 8.360 nan 0.000 0.449 26 L N 0.967 122.203 121.223 0.022 0.000 2.017 26 L HA -0.159 4.181 4.340 0.000 0.000 0.208 26 L C 2.218 179.083 176.870 -0.007 0.000 1.073 26 L CA 1.545 56.388 54.840 0.004 0.000 0.745 26 L CB -0.505 41.561 42.059 0.011 0.000 0.894 26 L HN 0.225 nan 8.230 nan 0.000 0.432 27 L N -1.186 120.048 121.223 0.018 0.000 2.012 27 L HA -0.270 4.070 4.340 0.000 0.000 0.210 27 L C 2.556 179.422 176.870 -0.007 0.000 1.073 27 L CA 1.559 56.401 54.840 0.003 0.000 0.748 27 L CB -0.616 41.465 42.059 0.038 0.000 0.891 27 L HN 0.319 nan 8.230 nan 0.000 0.431 28 L N -0.402 120.828 121.223 0.011 0.000 2.046 28 L HA -0.236 4.104 4.340 0.000 0.000 0.208 28 L C 2.668 179.526 176.870 -0.020 0.000 1.077 28 L CA 1.140 55.986 54.840 0.010 0.000 0.747 28 L CB -0.471 41.598 42.059 0.017 0.000 0.896 28 L HN 0.187 nan 8.230 nan 0.000 0.432 29 K N 0.373 120.759 120.400 -0.023 0.000 2.097 29 K HA -0.124 4.196 4.320 0.000 0.000 0.206 29 K C 2.047 178.610 176.600 -0.061 0.000 1.049 29 K CA 1.533 57.800 56.287 -0.034 0.000 0.933 29 K CB -0.147 32.340 32.500 -0.022 0.000 0.717 29 K HN 0.141 nan 8.250 nan 0.000 0.442 30 M N -0.202 119.352 119.600 -0.077 0.000 2.159 30 M HA -0.127 4.353 4.480 0.000 0.000 0.263 30 M C 1.875 178.073 176.300 -0.170 0.000 1.063 30 M CA 1.431 56.661 55.300 -0.117 0.000 1.110 30 M CB -0.227 32.299 32.600 -0.123 0.000 1.374 30 M HN 0.088 nan 8.290 nan 0.000 0.411 31 L N -0.584 120.548 121.223 -0.151 0.000 2.044 31 L HA -0.172 4.168 4.340 0.000 0.000 0.205 31 L C 2.487 179.253 176.870 -0.174 0.000 1.075 31 L CA 1.291 56.012 54.840 -0.198 0.000 0.747 31 L CB -0.791 41.203 42.059 -0.108 0.000 0.903 31 L HN 0.370 nan 8.230 nan 0.000 0.435 32 E N 0.889 121.024 120.200 -0.108 0.000 2.058 32 E HA -0.267 4.083 4.350 0.000 0.000 0.194 32 E C 2.189 178.738 176.600 -0.084 0.000 0.997 32 E CA 1.386 57.736 56.400 -0.082 0.000 0.801 32 E CB -0.040 29.629 29.700 -0.052 0.000 0.746 32 E HN 0.424 nan 8.360 nan 0.000 0.450 33 A N 0.844 123.611 122.820 -0.087 0.000 2.076 33 A HA -0.151 4.169 4.320 0.000 0.000 0.220 33 A C 1.643 179.174 177.584 -0.089 0.000 1.160 33 A CA 1.431 53.423 52.037 -0.074 0.000 0.653 33 A CB -0.270 18.688 19.000 -0.069 0.000 0.801 33 A HN 0.300 nan 8.150 nan 0.000 0.455 34 N N -1.114 117.490 118.700 -0.160 0.000 2.204 34 N HA 0.180 4.920 4.740 0.000 0.000 0.219 34 N C 0.874 176.304 175.510 -0.133 0.000 1.151 34 N CA 0.731 53.670 53.050 -0.186 0.000 0.867 34 N CB 0.605 38.795 38.487 -0.495 0.000 1.043 34 N HN 0.536 nan 8.380 nan 0.000 0.516 35 G N 1.729 110.471 108.800 -0.095 0.000 2.249 35 G HA2 -0.278 3.682 3.960 0.000 0.000 0.273 35 G HA3 -0.278 3.682 3.960 0.000 0.000 0.273 35 G C 0.018 174.881 174.900 -0.061 0.000 1.036 35 G CA -0.015 45.058 45.100 -0.045 0.000 0.824 35 G HN 0.374 nan 8.290 nan 0.000 0.504 36 I N -0.105 120.364 120.570 -0.169 0.000 2.301 36 I HA 0.269 4.439 4.170 0.000 0.000 0.292 36 I C 1.120 177.153 176.117 -0.140 0.000 1.046 36 I CA -0.460 60.734 61.300 -0.176 0.000 1.282 36 I CB 1.443 39.215 38.000 -0.380 0.000 1.409 36 I HN 0.018 nan 8.210 nan 0.000 0.484 37 Q N 2.911 122.648 119.800 -0.105 0.000 2.356 37 Q HA 0.190 4.530 4.340 0.000 0.000 0.205 37 Q C 0.339 176.209 176.000 -0.217 0.000 0.901 37 Q CA 0.126 55.846 55.803 -0.140 0.000 0.938 37 Q CB 0.750 29.434 28.738 -0.090 0.000 1.081 37 Q HN 0.617 nan 8.270 nan 0.000 0.517 38 S N -1.405 114.179 115.700 -0.192 0.000 2.549 38 S HA 0.367 4.837 4.470 0.000 0.000 0.280 38 S C -0.636 173.877 174.600 -0.145 0.000 1.109 38 S CA -0.620 57.441 58.200 -0.232 0.000 0.905 38 S CB 0.498 63.644 63.200 -0.090 0.000 1.081 38 S HN 0.140 nan 8.310 nan 0.000 0.477 39 Y N 1.636 121.914 120.300 -0.037 0.000 2.511 39 Y HA 0.255 4.805 4.550 0.000 0.000 0.279 39 Y C 1.985 177.882 175.900 -0.005 0.000 1.157 39 Y CA 0.079 58.153 58.100 -0.043 0.000 1.300 39 Y CB -0.338 38.078 38.460 -0.074 0.000 1.052 39 Y HN 0.724 nan 8.280 nan 0.000 0.529 40 E N 0.463 120.746 120.200 0.138 0.000 2.265 40 E HA -0.198 4.152 4.350 0.000 0.000 0.196 40 E C 1.276 177.951 176.600 0.125 0.000 0.996 40 E CA 1.104 57.571 56.400 0.111 0.000 0.832 40 E CB -0.052 29.693 29.700 0.075 0.000 0.756 40 E HN 0.635 nan 8.360 nan 0.000 0.491 41 E N 0.176 120.474 120.200 0.164 0.000 2.371 41 E HA 0.005 4.355 4.350 0.000 0.000 0.194 41 E C 0.083 176.856 176.600 0.289 0.000 1.012 41 E CA 0.068 56.621 56.400 0.255 0.000 0.860 41 E CB 0.221 30.172 29.700 0.419 0.000 0.811 41 E HN 0.187 nan 8.360 nan 0.000 0.502 42 L N 1.076 122.412 121.223 0.187 0.000 2.283 42 L HA 0.201 4.541 4.340 0.000 0.000 0.287 42 L C 1.234 178.162 176.870 0.096 0.000 1.073 42 L CA -0.575 54.347 54.840 0.137 0.000 0.822 42 L CB 1.069 43.161 42.059 0.056 0.000 1.186 42 L HN 0.063 nan 8.230 nan 0.000 0.436 43 A N 3.755 126.633 122.820 0.097 0.000 1.898 43 A HA 0.348 4.668 4.320 0.000 0.000 0.216 43 A C 1.000 178.604 177.584 0.033 0.000 1.181 43 A CA 1.498 53.570 52.037 0.060 0.000 0.620 43 A CB -0.044 18.988 19.000 0.054 0.000 0.819 43 A HN 0.838 nan 8.150 nan 0.000 0.442 44 A N -3.126 119.706 122.820 0.019 0.000 2.549 44 A HA 0.535 4.855 4.320 0.000 0.000 0.291 44 A C -1.529 176.025 177.584 -0.050 0.000 1.034 44 A CA -0.112 51.920 52.037 -0.008 0.000 0.655 44 A CB 0.377 19.376 19.000 -0.002 0.000 1.299 44 A HN 0.735 nan 8.150 nan 0.000 0.427 45 V N 1.120 120.982 119.914 -0.086 0.000 2.623 45 V HA 0.535 4.655 4.120 0.000 0.000 0.304 45 V C -0.735 175.201 176.094 -0.263 0.000 1.054 45 V CA -0.170 61.992 62.300 -0.230 0.000 0.882 45 V CB 1.561 33.193 31.823 -0.318 0.000 1.002 45 V HN 0.701 nan 8.190 nan 0.000 0.424 46 I N 4.771 125.149 120.570 -0.321 0.000 2.404 46 I HA 0.582 4.752 4.170 0.000 0.000 0.293 46 I C -1.012 174.918 176.117 -0.312 0.000 0.992 46 I CA -0.299 60.894 61.300 -0.178 0.000 1.149 46 I CB 1.664 39.623 38.000 -0.068 0.000 1.315 46 I HN 0.406 nan 8.210 nan 0.000 0.446 47 F N 2.654 122.606 119.950 0.004 0.000 2.538 47 F HA 0.673 5.200 4.527 0.000 0.000 0.325 47 F C 0.462 176.278 175.800 0.027 0.000 1.066 47 F CA -0.713 57.295 58.000 0.014 0.000 0.946 47 F CB 2.217 41.233 39.000 0.026 0.000 1.199 47 F HN 0.354 nan 8.300 nan 0.000 0.473 48 T N -0.583 114.102 114.554 0.219 0.000 2.909 48 T HA 0.763 5.113 4.350 0.000 0.000 0.299 48 T C -1.643 173.135 174.700 0.130 0.000 1.073 48 T CA -0.838 61.347 62.100 0.142 0.000 0.999 48 T CB 1.611 70.531 68.868 0.086 0.000 1.098 48 T HN 0.685 nan 8.240 nan 0.000 0.477 49 V N 2.725 122.698 119.914 0.100 0.000 2.789 49 V HA 0.756 4.876 4.120 0.000 0.000 0.311 49 V C 0.303 176.426 176.094 0.049 0.000 1.073 49 V CA -0.341 62.002 62.300 0.072 0.000 0.921 49 V CB 2.381 34.240 31.823 0.059 0.000 1.009 49 V HN 1.410 nan 8.190 nan 0.000 0.426 50 T N 1.833 116.409 114.554 0.037 0.000 2.860 50 T HA 0.208 4.558 4.350 0.000 0.000 0.299 50 T C 1.105 175.814 174.700 0.014 0.000 1.045 50 T CA 0.351 62.466 62.100 0.026 0.000 1.071 50 T CB 0.732 69.614 68.868 0.023 0.000 0.985 50 T HN 0.945 nan 8.240 nan 0.000 0.537 51 E N 0.440 120.646 120.200 0.011 0.000 2.333 51 E HA -0.188 4.162 4.350 0.000 0.000 0.198 51 E C 0.743 177.338 176.600 -0.008 0.000 1.007 51 E CA 1.235 57.636 56.400 0.002 0.000 0.845 51 E CB -0.431 29.271 29.700 0.004 0.000 0.766 51 E HN 0.839 nan 8.360 nan 0.000 0.507 52 D N 0.889 121.284 120.400 -0.007 0.000 2.349 52 D HA 0.001 4.641 4.640 0.000 0.000 0.224 52 D C 0.236 176.522 176.300 -0.024 0.000 1.029 52 D CA 0.294 54.285 54.000 -0.014 0.000 0.879 52 D CB -0.036 40.758 40.800 -0.009 0.000 0.906 52 D HN 0.217 nan 8.370 nan 0.000 0.528 53 L N 0.853 122.060 121.223 -0.027 0.000 2.345 53 L HA 0.407 4.747 4.340 0.000 0.000 0.274 53 L C 0.210 177.040 176.870 -0.068 0.000 0.999 53 L CA -0.312 54.501 54.840 -0.045 0.000 0.849 53 L CB 1.824 43.864 42.059 -0.031 0.000 1.220 53 L HN 0.010 nan 8.230 nan 0.000 0.422 54 T N -4.379 110.118 114.554 -0.095 0.000 3.192 54 T HA -0.015 4.335 4.350 0.000 0.000 0.295 54 T C 1.300 175.886 174.700 -0.189 0.000 0.947 54 T CA 0.336 62.355 62.100 -0.136 0.000 0.916 54 T CB 0.363 69.171 68.868 -0.099 0.000 1.169 54 T HN 0.442 nan 8.240 nan 0.000 0.540 55 S N 1.135 116.733 115.700 -0.170 0.000 2.489 55 S HA 0.623 5.093 4.470 0.000 0.000 0.228 55 S C 0.856 175.311 174.600 -0.242 0.000 0.995 55 S CA 0.130 58.221 58.200 -0.181 0.000 0.934 55 S CB -0.119 62.994 63.200 -0.145 0.000 0.771 55 S HN 1.096 nan 8.310 nan 0.000 0.522 56 A N -0.050 122.598 122.820 -0.288 0.000 2.586 56 A HA 0.673 4.993 4.320 0.000 0.000 0.290 56 A C -1.708 175.708 177.584 -0.280 0.000 1.086 56 A CA -0.883 50.979 52.037 -0.291 0.000 0.665 56 A CB 0.288 19.124 19.000 -0.272 0.000 1.279 56 A HN 0.198 nan 8.150 nan 0.000 0.423 57 F N 0.596 120.569 119.950 0.039 0.000 2.405 57 F HA 0.472 4.999 4.527 -0.000 0.000 0.355 57 F C -1.650 174.111 175.800 -0.066 0.000 1.121 57 F CA -1.733 56.248 58.000 -0.033 0.000 1.112 57 F CB 1.546 40.511 39.000 -0.059 0.000 1.126 57 F HN 0.317 nan 8.300 nan 0.000 0.481 58 P HA -0.176 nan 4.420 nan 0.000 0.220 58 P C 1.373 178.324 177.300 -0.581 0.000 1.148 58 P CA 1.449 64.410 63.100 -0.231 0.000 0.803 58 P CB 0.193 31.711 31.700 -0.304 0.000 0.782 59 A N 0.159 122.569 122.820 -0.684 0.000 2.024 59 A HA -0.232 4.088 4.320 0.000 0.000 0.220 59 A C 2.116 179.497 177.584 -0.338 0.000 1.164 59 A CA 1.450 53.106 52.037 -0.635 0.000 0.643 59 A CB -0.942 17.831 19.000 -0.377 0.000 0.806 59 A HN 0.102 nan 8.150 nan 0.000 0.451 60 E N -0.001 120.030 120.200 -0.281 0.000 2.118 60 E HA -0.184 4.166 4.350 0.000 0.000 0.195 60 E C 2.308 178.659 176.600 -0.415 0.000 0.992 60 E CA 1.214 57.403 56.400 -0.352 0.000 0.804 60 E CB -0.571 28.816 29.700 -0.523 0.000 0.741 60 E HN 0.629 nan 8.360 nan 0.000 0.458 61 A N 1.449 124.017 122.820 -0.420 0.000 1.933 61 A HA -0.094 4.226 4.320 0.000 0.000 0.218 61 A C 2.433 179.931 177.584 -0.143 0.000 1.175 61 A CA 1.964 53.856 52.037 -0.241 0.000 0.628 61 A CB -0.506 18.431 19.000 -0.106 0.000 0.814 61 A HN 0.273 nan 8.150 nan 0.000 0.444 62 A N -0.216 122.524 122.820 -0.133 0.000 1.933 62 A HA -0.166 4.154 4.320 0.000 0.000 0.218 62 A C 2.244 179.742 177.584 -0.144 0.000 1.175 62 A CA 1.722 53.702 52.037 -0.096 0.000 0.628 62 A CB -0.490 18.509 19.000 -0.002 0.000 0.814 62 A HN 0.590 nan 8.150 nan 0.000 0.444 63 R N -0.269 120.154 120.500 -0.129 0.000 2.075 63 R HA -0.176 4.164 4.340 0.000 0.000 0.232 63 R C 2.233 178.496 176.300 -0.061 0.000 1.126 63 R CA 1.768 57.817 56.100 -0.084 0.000 0.963 63 R CB -0.366 29.892 30.300 -0.069 0.000 0.858 63 R HN 0.680 nan 8.270 nan 0.000 0.435 64 Q N 0.521 120.270 119.800 -0.085 0.000 2.135 64 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 64 Q C 1.907 177.898 176.000 -0.015 0.000 0.981 64 Q CA 1.835 57.608 55.803 -0.049 0.000 0.856 64 Q CB -0.239 28.456 28.738 -0.071 0.000 0.902 64 Q HN 0.603 nan 8.270 nan 0.000 0.425 65 I N -3.756 116.798 120.570 -0.026 0.000 3.806 65 I HA 0.376 4.546 4.170 0.000 0.000 0.321 65 I C 0.711 176.868 176.117 0.067 0.000 1.315 65 I CA 0.398 61.715 61.300 0.030 0.000 1.148 65 I CB -0.191 37.838 38.000 0.049 0.000 1.028 65 I HN 0.172 nan 8.210 nan 0.000 0.415 66 G N 2.097 110.893 108.800 -0.007 0.000 2.137 66 G HA2 -0.276 3.684 3.960 0.000 0.000 0.237 66 G HA3 -0.276 3.684 3.960 0.000 0.000 0.237 66 G C 0.296 174.980 174.900 -0.361 0.000 1.002 66 G CA 0.229 45.303 45.100 -0.043 0.000 0.702 66 G HN 0.494 nan 8.290 nan 0.000 0.515 67 M N 1.090 120.393 119.600 -0.496 0.000 2.719 67 M HA 0.197 4.677 4.480 0.000 0.000 0.247 67 M C 1.836 177.920 176.300 -0.360 0.000 1.287 67 M CA 0.393 55.297 55.300 -0.659 0.000 1.004 67 M CB -0.305 31.888 32.600 -0.678 0.000 1.514 67 M HN 0.525 nan 8.290 nan 0.000 0.462 68 H N -0.670 118.355 119.070 -0.075 0.000 2.422 68 H HA -0.082 4.474 4.556 0.000 0.000 0.298 68 H C 1.466 176.778 175.328 -0.026 0.000 1.098 68 H CA 1.326 57.348 56.048 -0.042 0.000 1.315 68 H CB -0.422 29.330 29.762 -0.017 0.000 1.382 68 H HN 0.345 nan 8.280 nan 0.000 0.523 69 R N 0.756 121.347 120.500 0.152 0.000 2.317 69 R HA 0.232 4.572 4.340 0.000 0.000 0.208 69 R C -0.421 175.903 176.300 0.041 0.000 0.914 69 R CA -0.002 56.186 56.100 0.147 0.000 1.060 69 R CB 0.755 31.172 30.300 0.196 0.000 1.015 69 R HN 0.126 nan 8.270 nan 0.000 0.498 70 V N 2.988 122.883 119.914 -0.031 0.000 2.432 70 V HA 0.208 4.328 4.120 0.000 0.000 0.275 70 V C -2.164 173.921 176.094 -0.015 0.000 1.043 70 V CA -2.192 60.085 62.300 -0.040 0.000 0.925 70 V CB 1.346 33.094 31.823 -0.125 0.000 0.985 70 V HN -0.050 nan 8.190 nan 0.000 0.466 71 P HA 0.302 nan 4.420 nan 0.000 0.271 71 P C -0.853 176.459 177.300 0.020 0.000 1.226 71 P CA 0.163 63.269 63.100 0.010 0.000 0.765 71 P CB 0.412 32.119 31.700 0.012 0.000 0.835 72 L N 3.752 124.999 121.223 0.040 0.000 2.354 72 L HA 0.738 5.078 4.340 0.000 0.000 0.269 72 L C -0.494 176.430 176.870 0.089 0.000 1.005 72 L CA -1.016 53.890 54.840 0.110 0.000 0.819 72 L CB 1.800 43.957 42.059 0.163 0.000 1.311 72 L HN 0.209 nan 8.230 nan 0.000 0.423 73 L N 0.883 122.197 121.223 0.151 0.000 2.472 73 L HA 0.644 4.984 4.340 0.000 0.000 0.260 73 L C -0.975 176.010 176.870 0.193 0.000 0.963 73 L CA 0.232 55.132 54.840 0.101 0.000 0.829 73 L CB 2.515 44.605 42.059 0.053 0.000 1.348 73 L HN 0.601 nan 8.230 nan 0.000 0.408 74 S N 2.024 117.801 115.700 0.127 0.000 2.566 74 S HA 1.027 5.497 4.470 0.000 0.000 0.298 74 S C -0.988 173.687 174.600 0.126 0.000 1.083 74 S CA -0.159 58.147 58.200 0.177 0.000 0.978 74 S CB 1.902 65.197 63.200 0.157 0.000 1.073 74 S HN 0.957 nan 8.310 nan 0.000 0.491 75 A N 1.569 124.470 122.820 0.135 0.000 2.609 75 A HA 0.746 5.066 4.320 0.000 0.000 0.291 75 A C -1.314 176.328 177.584 0.096 0.000 1.096 75 A CA -0.996 51.101 52.037 0.100 0.000 0.684 75 A CB 1.111 20.155 19.000 0.074 0.000 1.282 75 A HN 0.740 nan 8.150 nan 0.000 0.412 76 R N 0.787 121.332 120.500 0.075 0.000 2.340 76 R HA 0.410 4.750 4.340 0.000 0.000 0.300 76 R C -0.315 176.016 176.300 0.050 0.000 1.069 76 R CA -0.408 55.728 56.100 0.061 0.000 0.984 76 R CB 0.941 31.270 30.300 0.049 0.000 1.003 76 R HN 0.755 nan 8.270 nan 0.000 0.459 77 E N 2.134 122.362 120.200 0.048 0.000 2.374 77 E HA 0.098 4.448 4.350 0.000 0.000 0.260 77 E C -0.819 175.800 176.600 0.031 0.000 1.101 77 E CA -0.462 55.963 56.400 0.041 0.000 0.907 77 E CB 1.011 30.737 29.700 0.044 0.000 1.014 77 E HN 0.253 nan 8.360 nan 0.000 0.427 78 V N 5.432 125.363 119.914 0.027 0.000 2.488 78 V HA 0.253 4.373 4.120 0.000 0.000 0.277 78 V C -1.930 174.176 176.094 0.019 0.000 1.046 78 V CA -1.385 60.928 62.300 0.022 0.000 0.986 78 V CB 0.688 32.522 31.823 0.019 0.000 0.989 78 V HN 0.766 nan 8.190 nan 0.000 0.475 79 P HA 0.345 nan 4.420 nan 0.000 0.271 79 P C -0.969 176.338 177.300 0.012 0.000 1.216 79 P CA 0.008 63.116 63.100 0.013 0.000 0.771 79 P CB 0.771 32.478 31.700 0.011 0.000 0.864 80 V N 5.710 125.630 119.914 0.011 0.000 2.733 80 V HA 0.306 4.426 4.120 0.000 0.000 0.306 80 V C -2.373 173.726 176.094 0.007 0.000 1.084 80 V CA -1.926 60.379 62.300 0.009 0.000 0.905 80 V CB 2.149 33.978 31.823 0.010 0.000 1.010 80 V HN 0.456 nan 8.190 nan 0.000 0.424 81 P HA 0.238 nan 4.420 nan 0.000 0.262 81 P C 1.003 178.305 177.300 0.004 0.000 1.182 81 P CA 1.585 64.687 63.100 0.004 0.000 0.761 81 P CB 0.532 32.233 31.700 0.003 0.000 0.795 82 G N 2.121 110.923 108.800 0.004 0.000 2.205 82 G HA2 -0.277 3.683 3.960 0.000 0.000 0.261 82 G HA3 -0.277 3.683 3.960 0.000 0.000 0.261 82 G C 0.459 175.362 174.900 0.005 0.000 0.980 82 G CA 0.317 45.419 45.100 0.003 0.000 0.632 82 G HN 0.814 nan 8.290 nan 0.000 0.533 83 S N 0.174 115.878 115.700 0.007 0.000 2.573 83 S HA 0.526 4.996 4.470 0.000 0.000 0.277 83 S C 0.510 175.118 174.600 0.013 0.000 1.346 83 S CA -0.233 57.974 58.200 0.011 0.000 1.034 83 S CB 1.740 64.949 63.200 0.015 0.000 0.879 83 S HN 1.241 nan 8.310 nan 0.000 0.528 84 L N 3.421 124.655 121.223 0.018 0.000 2.499 84 L HA 0.340 4.680 4.340 0.000 0.000 0.273 84 L C -1.845 175.038 176.870 0.021 0.000 1.195 84 L CA -1.288 53.564 54.840 0.021 0.000 0.882 84 L CB -0.189 41.888 42.059 0.030 0.000 1.133 84 L HN 0.604 nan 8.230 nan 0.000 0.483 85 P HA 0.135 nan 4.420 nan 0.000 0.276 85 P C -0.886 176.423 177.300 0.016 0.000 1.244 85 P CA -0.527 62.581 63.100 0.013 0.000 0.801 85 P CB 0.455 32.160 31.700 0.008 0.000 1.006 86 R N -1.030 119.477 120.500 0.012 0.000 3.022 86 R HA -0.085 4.255 4.340 0.000 0.000 0.248 86 R C -0.595 175.719 176.300 0.022 0.000 0.874 86 R CA 0.121 56.227 56.100 0.011 0.000 0.626 86 R CB -2.234 28.067 30.300 0.003 0.000 1.255 86 R HN 0.282 nan 8.270 nan 0.000 0.496 87 V N 2.991 122.924 119.914 0.032 0.000 2.459 87 V HA 0.501 4.621 4.120 0.000 0.000 0.295 87 V C 0.689 176.816 176.094 0.053 0.000 1.029 87 V CA -0.693 61.635 62.300 0.046 0.000 0.874 87 V CB 2.195 34.051 31.823 0.055 0.000 0.985 87 V HN 0.262 nan 8.190 nan 0.000 0.438 88 I N 5.032 125.638 120.570 0.061 0.000 2.339 88 I HA 0.537 4.707 4.170 0.000 0.000 0.290 88 I C 0.155 176.320 176.117 0.080 0.000 0.994 88 I CA -0.392 60.960 61.300 0.086 0.000 1.191 88 I CB 1.277 39.335 38.000 0.097 0.000 1.343 88 I HN 0.498 nan 8.210 nan 0.000 0.458 89 R N 4.823 125.376 120.500 0.088 0.000 2.637 89 R HA 0.814 5.154 4.340 0.000 0.000 0.291 89 R C -1.283 175.027 176.300 0.017 0.000 0.963 89 R CA -0.851 55.271 56.100 0.036 0.000 0.901 89 R CB 2.722 33.044 30.300 0.036 0.000 1.160 89 R HN 0.314 nan 8.270 nan 0.000 0.457 90 V N 3.322 123.186 119.914 -0.084 0.000 2.735 90 V HA 0.444 4.564 4.120 0.000 0.000 0.310 90 V C -1.244 174.732 176.094 -0.196 0.000 1.061 90 V CA -0.905 61.264 62.300 -0.218 0.000 0.913 90 V CB 2.105 33.768 31.823 -0.267 0.000 1.005 90 V HN 0.492 nan 8.190 nan 0.000 0.428 91 L N 4.205 125.288 121.223 -0.232 0.000 2.427 91 L HA 0.888 5.228 4.340 0.000 0.000 0.264 91 L C -0.047 176.727 176.870 -0.160 0.000 0.989 91 L CA -0.242 54.516 54.840 -0.137 0.000 0.865 91 L CB 1.091 43.100 42.059 -0.083 0.000 1.209 91 L HN 0.773 nan 8.230 nan 0.000 0.430 92 A N 5.707 128.457 122.820 -0.117 0.000 2.290 92 A HA 0.718 5.038 4.320 0.000 0.000 0.310 92 A C -0.792 176.801 177.584 0.014 0.000 1.202 92 A CA -0.491 51.489 52.037 -0.094 0.000 0.837 92 A CB 0.498 19.430 19.000 -0.113 0.000 1.139 92 A HN 0.719 nan 8.150 nan 0.000 0.509 93 L N 2.624 123.867 121.223 0.034 0.000 2.255 93 L HA 0.287 4.627 4.340 0.000 0.000 0.289 93 L C -0.813 176.166 176.870 0.182 0.000 1.046 93 L CA -0.301 54.594 54.840 0.091 0.000 0.816 93 L CB 0.842 42.931 42.059 0.048 0.000 1.197 93 L HN 0.824 nan 8.230 nan 0.000 0.427 94 W N 5.310 126.603 121.300 -0.011 0.000 2.429 94 W HA 0.330 4.990 4.660 -0.000 0.000 0.314 94 W C -0.276 176.241 176.519 -0.003 0.000 1.062 94 W CA -1.136 56.205 57.345 -0.006 0.000 1.211 94 W CB 0.943 30.398 29.460 -0.008 0.000 1.305 94 W HN 0.349 nan 8.180 nan 0.000 0.476 95 N N 4.586 123.342 118.700 0.094 0.000 2.401 95 N HA 0.176 4.916 4.740 0.000 0.000 0.255 95 N C -0.475 174.763 175.510 -0.454 0.000 1.110 95 N CA 0.472 53.450 53.050 -0.120 0.000 0.949 95 N CB 1.364 39.850 38.487 -0.001 0.000 1.110 95 N HN 0.433 nan 8.380 nan 0.000 0.490 96 T N -0.332 113.863 114.554 -0.600 0.000 2.802 96 T HA 0.163 4.513 4.350 0.000 0.000 0.311 96 T C -0.302 174.118 174.700 -0.467 0.000 1.405 96 T CA -0.662 60.973 62.100 -0.775 0.000 1.016 96 T CB 0.863 68.636 68.868 -1.824 0.000 1.352 96 T HN 0.479 nan 8.240 nan 0.000 0.498 97 D N 0.073 120.256 120.400 -0.361 0.000 2.350 97 D HA 0.155 4.795 4.640 0.000 0.000 0.213 97 D C 0.521 176.690 176.300 -0.217 0.000 1.031 97 D CA 0.060 53.927 54.000 -0.222 0.000 0.861 97 D CB -0.104 40.611 40.800 -0.143 0.000 0.926 97 D HN 0.429 nan 8.370 nan 0.000 0.520 98 T N 3.607 117.969 114.554 -0.321 0.000 2.871 98 T HA 0.102 4.452 4.350 0.000 0.000 0.296 98 T C -2.182 172.423 174.700 -0.157 0.000 0.998 98 T CA -0.742 61.221 62.100 -0.228 0.000 1.162 98 T CB 0.776 69.466 68.868 -0.298 0.000 0.947 98 T HN 0.185 nan 8.240 nan 0.000 0.536 99 P HA 0.077 nan 4.420 nan 0.000 0.274 99 P C 0.751 178.040 177.300 -0.019 0.000 1.231 99 P CA -0.434 62.638 63.100 -0.047 0.000 0.790 99 P CB 0.843 32.527 31.700 -0.027 0.000 0.951 100 Q N 1.613 121.412 119.800 -0.001 0.000 2.133 100 Q HA -0.237 4.103 4.340 0.000 0.000 0.208 100 Q C 1.415 177.449 176.000 0.056 0.000 0.991 100 Q CA 2.323 58.150 55.803 0.039 0.000 0.867 100 Q CB -0.293 28.471 28.738 0.044 0.000 0.911 100 Q HN 0.530 nan 8.270 nan 0.000 0.417 101 D N -0.845 119.578 120.400 0.039 0.000 2.350 101 D HA -0.181 4.459 4.640 0.000 0.000 0.216 101 D C 1.029 177.350 176.300 0.035 0.000 0.968 101 D CA 0.754 54.779 54.000 0.043 0.000 0.894 101 D CB -0.160 40.658 40.800 0.029 0.000 0.909 101 D HN 0.289 nan 8.370 nan 0.000 0.520 102 R N 0.145 120.660 120.500 0.027 0.000 2.472 102 R HA 0.225 4.565 4.340 0.000 0.000 0.279 102 R C -0.092 176.228 176.300 0.032 0.000 0.953 102 R CA -0.216 55.899 56.100 0.026 0.000 1.088 102 R CB 1.421 31.735 30.300 0.024 0.000 1.197 102 R HN 0.026 nan 8.270 nan 0.000 0.536 103 V N 3.027 122.950 119.914 0.015 0.000 2.583 103 V HA 0.158 4.278 4.120 0.000 0.000 0.287 103 V C 0.405 176.352 176.094 -0.244 0.000 1.051 103 V CA -0.292 61.996 62.300 -0.021 0.000 1.010 103 V CB 1.112 32.932 31.823 -0.006 0.000 0.988 103 V HN 0.105 nan 8.190 nan 0.000 0.478 104 R N 3.974 124.340 120.500 -0.223 0.000 2.255 104 R HA 0.439 4.779 4.340 0.000 0.000 0.326 104 R C -0.410 175.697 176.300 -0.321 0.000 0.986 104 R CA -0.476 55.488 56.100 -0.227 0.000 0.847 104 R CB 0.598 30.844 30.300 -0.089 0.000 1.111 104 R HN 0.696 nan 8.270 nan 0.000 0.452 105 H N 0.952 120.057 119.070 0.058 0.000 2.472 105 H HA 0.393 4.949 4.556 0.000 0.000 0.335 105 H C -0.160 175.181 175.328 0.021 0.000 1.136 105 H CA -0.704 55.364 56.048 0.033 0.000 1.264 105 H CB 1.919 31.755 29.762 0.124 0.000 1.486 105 H HN 0.117 nan 8.280 nan 0.000 0.517 106 V N 3.970 123.877 119.914 -0.013 0.000 2.444 106 V HA 0.181 4.301 4.120 0.000 0.000 0.294 106 V C -0.998 174.939 176.094 -0.261 0.000 1.022 106 V CA -0.709 61.557 62.300 -0.056 0.000 0.850 106 V CB 0.798 32.582 31.823 -0.065 0.000 0.992 106 V HN 0.604 nan 8.190 nan 0.000 0.426 107 Y N 5.226 125.551 120.300 0.041 0.000 2.326 107 Y HA 0.677 5.227 4.550 0.000 0.000 0.331 107 Y C -0.034 175.881 175.900 0.025 0.000 0.962 107 Y CA -0.482 57.637 58.100 0.032 0.000 1.167 107 Y CB 1.630 40.108 38.460 0.030 0.000 1.148 107 Y HN 0.451 nan 8.280 nan 0.000 0.463 108 L N 3.641 124.927 121.223 0.105 0.000 2.322 108 L HA 0.644 4.984 4.340 0.000 0.000 0.269 108 L C 0.444 177.358 176.870 0.074 0.000 1.012 108 L CA -1.063 53.821 54.840 0.074 0.000 0.815 108 L CB 1.795 43.876 42.059 0.036 0.000 1.295 108 L HN 0.750 nan 8.230 nan 0.000 0.438 109 R N 0.377 120.910 120.500 0.055 0.000 3.835 109 R HA -0.269 4.071 4.340 0.000 0.000 0.455 109 R C 1.037 177.368 176.300 0.051 0.000 0.241 109 R CA 1.605 57.733 56.100 0.045 0.000 1.439 109 R CB -0.801 29.522 30.300 0.038 0.000 0.987 109 R HN 0.726 nan 8.270 nan 0.000 0.570 110 E N 0.708 120.936 120.200 0.046 0.000 2.409 110 E HA -0.057 4.293 4.350 0.000 0.000 0.198 110 E C 1.738 178.375 176.600 0.061 0.000 1.024 110 E CA 0.752 57.178 56.400 0.043 0.000 0.861 110 E CB -0.052 29.668 29.700 0.033 0.000 0.788 110 E HN 0.528 nan 8.360 nan 0.000 0.521 111 A N 1.246 124.121 122.820 0.092 0.000 2.178 111 A HA -0.119 4.201 4.320 0.000 0.000 0.218 111 A C 2.422 180.107 177.584 0.168 0.000 1.157 111 A CA 1.054 53.184 52.037 0.155 0.000 0.689 111 A CB -0.665 18.456 19.000 0.203 0.000 0.787 111 A HN 0.251 nan 8.150 nan 0.000 0.465 112 V N -2.222 117.759 119.914 0.112 0.000 2.720 112 V HA -0.180 3.940 4.120 0.000 0.000 0.256 112 V C 1.882 177.964 176.094 -0.019 0.000 1.082 112 V CA 1.835 64.170 62.300 0.060 0.000 1.101 112 V CB -1.000 30.854 31.823 0.051 0.000 0.693 112 V HN 0.564 nan 8.190 nan 0.000 0.479 113 R N -0.055 120.445 120.500 -0.001 0.000 2.323 113 R HA 0.298 4.638 4.340 0.000 0.000 0.198 113 R C 1.833 178.104 176.300 -0.049 0.000 0.988 113 R CA 0.828 56.915 56.100 -0.021 0.000 1.041 113 R CB -0.209 30.091 30.300 -0.001 0.000 0.926 113 R HN 0.494 nan 8.270 nan 0.000 0.476 114 L N -0.546 120.633 121.223 -0.074 0.000 2.425 114 L HA 0.160 4.500 4.340 0.000 0.000 0.215 114 L C 1.462 178.149 176.870 -0.305 0.000 1.065 114 L CA -0.126 54.647 54.840 -0.112 0.000 0.842 114 L CB -0.013 42.047 42.059 0.002 0.000 1.033 114 L HN 0.053 nan 8.230 nan 0.000 0.474 115 R N 1.077 121.244 120.500 -0.555 0.000 2.893 115 R HA 0.437 4.777 4.340 0.000 0.000 0.279 115 R C -2.296 173.799 176.300 -0.342 0.000 1.076 115 R CA 0.572 56.206 56.100 -0.777 0.000 1.203 115 R CB 0.136 29.963 30.300 -0.789 0.000 1.137 115 R HN -0.040 nan 8.270 nan 0.000 0.541 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 nan 63.100 nan 0.000 0.800 116 P CB 0.000 nan 31.700 nan 0.000 0.726