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 2cht_1_K DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTCMQEMDV TGGLKKCIRV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVLRPD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.306 176.300 0.009 0.000 1.140 2 M CA 0.000 55.304 55.300 0.007 0.000 0.988 2 M CB 0.000 32.606 32.600 0.010 0.000 1.302 3 I N 0.722 121.300 120.570 0.013 0.000 2.441 3 I HA 0.670 nan 4.170 nan 0.000 0.295 3 I C -1.039 175.093 176.117 0.025 0.000 0.994 3 I CA -1.105 60.205 61.300 0.016 0.000 1.144 3 I CB 1.355 39.364 38.000 0.014 0.000 1.314 3 I HN 0.027 8.245 8.210 0.014 0.000 0.445 4 R N 4.040 124.559 120.500 0.032 0.000 2.795 4 R HA 0.471 nan 4.340 nan 0.000 0.275 4 R C -1.352 174.983 176.300 0.058 0.000 0.981 4 R CA -2.072 54.056 56.100 0.046 0.000 0.917 4 R CB 4.268 34.595 30.300 0.045 0.000 1.202 4 R HN 0.864 9.152 8.270 0.030 0.000 0.469 5 G N -0.266 108.582 108.800 0.080 0.000 2.400 5 G HA2 0.666 nan 3.960 nan 0.000 0.301 5 G HA3 0.666 nan 3.960 nan 0.000 0.301 5 G C -1.964 173.026 174.900 0.150 0.000 1.154 5 G CA -1.099 44.058 45.100 0.095 0.000 0.852 5 G HN 0.337 8.677 8.290 0.084 0.000 0.511 6 I N 0.683 121.331 120.570 0.131 0.000 2.498 6 I HA 0.349 nan 4.170 nan 0.000 0.290 6 I C -1.371 174.849 176.117 0.172 0.000 1.032 6 I CA -0.781 60.609 61.300 0.150 0.000 1.073 6 I CB 3.175 41.184 38.000 0.015 0.000 1.251 6 I HN 0.706 8.871 8.210 0.098 0.103 0.426 7 R N 4.594 125.294 120.500 0.334 0.000 2.668 7 R HA 0.826 nan 4.340 nan 0.000 0.279 7 R C -0.991 175.257 176.300 -0.086 0.000 0.976 7 R CA -2.785 53.378 56.100 0.105 0.000 0.978 7 R CB 2.543 32.890 30.300 0.079 0.000 1.133 7 R HN 0.582 9.242 8.270 0.651 0.000 0.484 8 G N -2.079 106.577 108.800 -0.240 0.000 2.692 8 G HA2 0.818 nan 3.960 nan 0.000 0.291 8 G HA3 0.818 nan 3.960 nan 0.000 0.291 8 G C -3.168 171.486 174.900 -0.411 0.000 1.423 8 G CA -0.243 44.597 45.100 -0.433 0.000 0.843 8 G HN -0.149 8.050 8.290 -0.151 0.000 0.486 9 A N -1.533 121.032 122.820 -0.425 0.000 2.604 9 A HA 0.957 nan 4.320 nan 0.000 0.295 9 A C -2.833 174.729 177.584 -0.037 0.000 1.067 9 A CA -0.472 51.492 52.037 -0.123 0.000 0.683 9 A CB 3.282 22.337 19.000 0.091 0.000 1.281 9 A HN 0.469 8.303 8.150 -0.528 0.000 0.407 10 T N 0.451 115.005 114.554 0.001 0.000 2.821 10 T HA 0.454 nan 4.350 nan 0.000 0.306 10 T C -2.473 172.238 174.700 0.018 0.000 1.313 10 T CA -1.067 61.040 62.100 0.012 0.000 1.012 10 T CB 3.129 71.987 68.868 -0.016 0.000 1.298 10 T HN 0.620 8.863 8.240 0.004 0.000 0.502 11 T N 1.201 115.766 114.554 0.018 0.000 2.841 11 T HA 0.855 nan 4.350 nan 0.000 0.283 11 T C -0.904 173.798 174.700 0.004 0.000 1.000 11 T CA -2.345 59.763 62.100 0.013 0.000 0.977 11 T CB 1.868 70.747 68.868 0.019 0.000 0.979 11 T HN -0.039 8.212 8.240 0.019 0.000 0.446 12 V N -3.813 116.100 119.914 -0.001 0.000 2.837 12 V HA 0.493 nan 4.120 nan 0.000 0.310 12 V C -0.556 175.537 176.094 -0.002 0.000 1.059 12 V CA -3.229 59.068 62.300 -0.004 0.000 1.004 12 V CB 1.663 33.480 31.823 -0.009 0.000 1.045 12 V HN 0.187 8.376 8.190 -0.002 0.000 0.465 13 E N 2.634 122.833 120.200 -0.002 0.000 2.474 13 E HA 0.053 nan 4.350 nan 0.000 0.194 13 E C -0.531 176.069 176.600 0.000 0.000 1.041 13 E CA 0.026 56.426 56.400 0.000 0.000 0.874 13 E CB 1.078 30.778 29.700 -0.000 0.000 0.914 13 E HN 0.008 8.827 8.360 -0.003 -0.461 0.498 14 R N -3.253 117.246 120.500 -0.001 0.000 2.604 14 R HA 0.096 nan 4.340 nan 0.000 0.261 14 R C -2.434 173.865 176.300 -0.002 0.000 1.080 14 R CA -0.438 55.662 56.100 0.000 0.000 0.917 14 R CB 3.410 33.710 30.300 -0.001 0.000 1.252 14 R HN -0.800 7.479 8.270 -0.003 -0.012 0.456 15 D N 2.839 123.241 120.400 0.003 0.000 2.551 15 D HA -0.046 nan 4.640 nan 0.000 0.223 15 D C -1.328 174.971 176.300 -0.001 0.000 1.144 15 D CA 0.633 54.634 54.000 0.002 0.000 1.025 15 D CB -0.776 40.037 40.800 0.022 0.000 1.085 15 D HN 0.007 8.382 8.370 0.008 0.000 0.506 16 T N 3.753 118.302 114.554 -0.008 0.000 2.909 16 T HA 0.179 nan 4.350 nan 0.000 0.299 16 T C 0.216 174.907 174.700 -0.015 0.000 1.073 16 T CA -1.700 60.393 62.100 -0.010 0.000 0.999 16 T CB 1.893 70.756 68.868 -0.008 0.000 1.098 16 T HN -0.566 7.639 8.240 -0.010 0.029 0.477 17 E N 5.130 125.320 120.200 -0.018 0.000 2.065 17 E HA -0.418 nan 4.350 nan 0.000 0.201 17 E C 1.331 177.922 176.600 -0.014 0.000 1.016 17 E CA 4.639 61.028 56.400 -0.018 0.000 0.818 17 E CB 0.032 29.722 29.700 -0.017 0.000 0.749 17 E HN 0.549 8.899 8.360 -0.017 0.000 0.453 18 E N -1.842 118.351 120.200 -0.012 0.000 2.077 18 E HA -0.299 nan 4.350 nan 0.000 0.193 18 E C 2.682 179.274 176.600 -0.014 0.000 0.989 18 E CA 3.069 59.462 56.400 -0.012 0.000 0.800 18 E CB -0.509 29.184 29.700 -0.011 0.000 0.746 18 E HN 0.092 8.445 8.360 -0.012 0.000 0.452 19 E N -0.489 119.703 120.200 -0.013 0.000 2.152 19 E HA -0.201 nan 4.350 nan 0.000 0.192 19 E C 2.706 179.297 176.600 -0.016 0.000 0.983 19 E CA 2.757 59.149 56.400 -0.014 0.000 0.818 19 E CB -0.122 29.572 29.700 -0.011 0.000 0.758 19 E HN -0.513 7.840 8.360 -0.012 0.000 0.467 20 I N 0.658 121.218 120.570 -0.016 0.000 2.233 20 I HA -0.420 nan 4.170 nan 0.000 0.243 20 I C 1.805 177.913 176.117 -0.016 0.000 1.093 20 I CA 4.330 65.620 61.300 -0.016 0.000 1.380 20 I CB 0.153 38.142 38.000 -0.019 0.000 1.067 20 I HN -0.200 8.001 8.210 -0.016 0.000 0.413 21 L N -1.914 119.301 121.223 -0.014 0.000 2.131 21 L HA -0.452 nan 4.340 nan 0.000 0.210 21 L C 2.474 179.328 176.870 -0.026 0.000 1.092 21 L CA 3.213 58.044 54.840 -0.015 0.000 0.759 21 L CB -0.761 41.291 42.059 -0.011 0.000 0.903 21 L HN 0.268 8.490 8.230 -0.013 0.000 0.435 22 Q N -0.854 118.931 119.800 -0.025 0.000 2.137 22 Q HA -0.254 nan 4.340 nan 0.000 0.198 22 Q C 2.321 178.301 176.000 -0.034 0.000 0.960 22 Q CA 3.280 59.065 55.803 -0.030 0.000 0.847 22 Q CB 0.055 28.779 28.738 -0.024 0.000 0.915 22 Q HN 0.238 8.392 8.270 -0.020 0.104 0.448 23 K N -0.643 119.739 120.400 -0.029 0.000 2.167 23 K HA -0.135 nan 4.320 nan 0.000 0.203 23 K C 2.728 179.303 176.600 -0.041 0.000 1.052 23 K CA 2.313 58.582 56.287 -0.031 0.000 0.956 23 K CB -0.238 32.249 32.500 -0.022 0.000 0.735 23 K HN 0.036 8.164 8.250 -0.025 0.107 0.451 24 T N 2.503 117.032 114.554 -0.041 0.000 2.904 24 T HA -0.148 nan 4.350 nan 0.000 0.267 24 T C 1.374 176.028 174.700 -0.077 0.000 1.059 24 T CA 4.620 66.689 62.100 -0.052 0.000 1.137 24 T CB -0.589 68.257 68.868 -0.037 0.000 0.879 24 T HN 0.249 8.469 8.240 -0.033 0.000 0.467 25 K N 2.080 122.434 120.400 -0.077 0.000 1.985 25 K HA -0.399 nan 4.320 nan 0.000 0.210 25 K C 1.225 177.758 176.600 -0.112 0.000 1.047 25 K CA 3.705 59.930 56.287 -0.104 0.000 0.932 25 K CB -0.372 32.078 32.500 -0.084 0.000 0.716 25 K HN -0.520 7.694 8.250 -0.060 0.000 0.439 26 Q N -0.736 119.014 119.800 -0.083 0.000 2.112 26 Q HA -0.313 nan 4.340 nan 0.000 0.206 26 Q C 2.440 178.388 176.000 -0.087 0.000 0.987 26 Q CA 3.132 58.889 55.803 -0.077 0.000 0.858 26 Q CB -0.058 28.648 28.738 -0.054 0.000 0.905 26 Q HN -0.506 7.722 8.270 -0.069 0.000 0.420 27 L N -0.476 120.695 121.223 -0.086 0.000 2.072 27 L HA -0.241 nan 4.340 nan 0.000 0.205 27 L C 1.674 178.471 176.870 -0.122 0.000 1.079 27 L CA 2.961 57.745 54.840 -0.094 0.000 0.752 27 L CB -0.149 41.857 42.059 -0.088 0.000 0.906 27 L HN -0.466 7.632 8.230 -0.078 0.086 0.436 28 L N -1.589 119.545 121.223 -0.149 0.000 2.046 28 L HA -0.536 nan 4.340 nan 0.000 0.208 28 L C 2.093 178.819 176.870 -0.240 0.000 1.077 28 L CA 3.606 58.321 54.840 -0.208 0.000 0.747 28 L CB -0.684 41.213 42.059 -0.271 0.000 0.896 28 L HN 0.203 8.350 8.230 -0.138 0.000 0.432 29 E N -0.331 119.739 120.200 -0.217 0.000 2.058 29 E HA -0.454 nan 4.350 nan 0.000 0.194 29 E C 2.422 178.935 176.600 -0.144 0.000 0.997 29 E CA 3.663 59.947 56.400 -0.193 0.000 0.801 29 E CB -0.300 29.310 29.700 -0.150 0.000 0.746 29 E HN 0.322 8.565 8.360 -0.194 0.000 0.450 30 K N -0.630 119.701 120.400 -0.115 0.000 2.211 30 K HA -0.191 nan 4.320 nan 0.000 0.203 30 K C 2.365 178.912 176.600 -0.089 0.000 1.050 30 K CA 2.193 58.426 56.287 -0.089 0.000 0.945 30 K CB -0.540 31.919 32.500 -0.069 0.000 0.732 30 K HN -0.550 7.633 8.250 -0.113 0.000 0.451 31 I N 0.681 121.190 120.570 -0.102 0.000 2.142 31 I HA -0.525 nan 4.170 nan 0.000 0.240 31 I C 1.747 177.826 176.117 -0.064 0.000 1.078 31 I CA 4.587 65.837 61.300 -0.083 0.000 1.343 31 I CB -0.069 37.876 38.000 -0.092 0.000 1.046 31 I HN -0.314 7.748 8.210 -0.118 0.077 0.405 32 I N -1.273 119.241 120.570 -0.093 0.000 2.264 32 I HA -0.633 nan 4.170 nan 0.000 0.248 32 I C 2.184 178.249 176.117 -0.087 0.000 1.111 32 I CA 4.477 65.746 61.300 -0.052 0.000 1.382 32 I CB -0.541 37.386 38.000 -0.121 0.000 1.060 32 I HN 0.300 8.423 8.210 -0.145 0.000 0.418 33 E N 0.292 120.414 120.200 -0.130 0.000 2.028 33 E HA -0.290 nan 4.350 nan 0.000 0.190 33 E C 1.903 178.376 176.600 -0.213 0.000 0.984 33 E CA 3.003 59.286 56.400 -0.194 0.000 0.800 33 E CB 0.017 29.637 29.700 -0.133 0.000 0.758 33 E HN -0.140 8.057 8.360 -0.119 0.091 0.448 34 E N -1.871 118.278 120.200 -0.084 0.000 2.051 34 E HA -0.247 nan 4.350 nan 0.000 0.192 34 E C 2.301 178.969 176.600 0.113 0.000 0.991 34 E CA 2.497 58.899 56.400 0.003 0.000 0.799 34 E CB 0.057 29.754 29.700 -0.006 0.000 0.748 34 E HN -0.099 8.215 8.360 -0.076 0.000 0.449 35 N N -3.183 115.562 118.700 0.075 0.000 2.353 35 N HA -0.003 nan 4.740 nan 0.000 0.185 35 N C -0.022 175.641 175.510 0.255 0.000 1.098 35 N CA 0.273 53.407 53.050 0.140 0.000 0.872 35 N CB 0.627 39.145 38.487 0.051 0.000 0.970 35 N HN 0.107 8.492 8.380 0.009 0.000 0.467 36 H N -3.263 115.822 119.070 0.024 0.000 2.756 36 H HA -0.307 nan 4.556 nan 0.000 0.315 36 H C -1.067 174.299 175.328 0.064 0.000 1.210 36 H CA 0.963 57.035 56.048 0.039 0.000 1.150 36 H CB -3.060 26.716 29.762 0.024 0.000 1.463 36 H HN -0.028 8.201 8.280 -0.026 0.035 0.427 37 T N 2.187 116.835 114.554 0.157 0.000 2.737 37 T HA 0.008 nan 4.350 nan 0.000 0.296 37 T C -0.565 174.273 174.700 0.230 0.000 0.922 37 T CA 0.700 62.916 62.100 0.194 0.000 1.079 37 T CB 0.161 69.175 68.868 0.244 0.000 0.892 37 T HN -0.408 7.898 8.240 0.111 0.000 0.514 38 K N 5.937 126.405 120.400 0.114 0.000 2.143 38 K HA 0.458 nan 4.320 nan 0.000 0.272 38 K C 0.164 176.668 176.600 -0.160 0.000 1.001 38 K CA -3.982 52.328 56.287 0.040 0.000 0.915 38 K CB -0.867 31.633 32.500 -0.000 0.000 1.047 38 K HN 0.139 8.436 8.250 0.078 0.000 0.458 39 P HA -0.212 nan 4.420 nan 0.000 0.216 39 P C 1.077 178.045 177.300 -0.553 0.000 1.150 39 P CA 2.549 65.030 63.100 -1.031 0.000 0.837 39 P CB -0.000 30.974 31.700 -1.209 0.000 0.786 40 E N -2.614 117.407 120.200 -0.299 0.000 2.409 40 E HA -0.191 nan 4.350 nan 0.000 0.198 40 E C 0.640 177.157 176.600 -0.138 0.000 1.024 40 E CA 1.975 58.266 56.400 -0.182 0.000 0.861 40 E CB -1.455 28.174 29.700 -0.119 0.000 0.788 40 E HN 0.522 8.728 8.360 -0.257 0.000 0.521 41 D N -0.618 119.701 120.400 -0.135 0.000 2.349 41 D HA 0.169 nan 4.640 nan 0.000 0.214 41 D C -1.591 174.669 176.300 -0.068 0.000 1.063 41 D CA 0.164 54.119 54.000 -0.075 0.000 0.847 41 D CB 0.792 41.571 40.800 -0.034 0.000 0.933 41 D HN -0.183 7.902 8.370 -0.174 0.180 0.513 42 V N 0.366 120.209 119.914 -0.118 0.000 2.439 42 V HA 0.256 nan 4.120 nan 0.000 0.282 42 V C 0.431 176.498 176.094 -0.046 0.000 1.039 42 V CA 0.199 62.463 62.300 -0.059 0.000 0.913 42 V CB 1.208 32.989 31.823 -0.070 0.000 0.983 42 V HN -0.550 7.467 8.190 -0.198 0.054 0.460 43 V N 7.705 127.614 119.914 -0.009 0.000 2.379 43 V HA -0.055 nan 4.120 nan 0.000 0.243 43 V C -0.273 175.825 176.094 0.005 0.000 1.035 43 V CA 2.422 64.719 62.300 -0.005 0.000 1.035 43 V CB 0.609 32.435 31.823 0.004 0.000 0.673 43 V HN 1.043 9.133 8.190 0.006 0.104 0.457 44 Q N -7.582 112.232 119.800 0.023 0.000 2.702 44 Q HA 0.354 nan 4.340 nan 0.000 0.289 44 Q C -2.677 173.354 176.000 0.052 0.000 0.923 44 Q CA -0.771 55.051 55.803 0.031 0.000 0.787 44 Q CB 3.198 31.948 28.738 0.020 0.000 1.476 44 Q HN -0.797 7.491 8.270 0.030 0.000 0.402 45 M N 0.722 120.355 119.600 0.055 0.000 2.393 45 M HA 0.691 nan 4.480 nan 0.000 0.299 45 M C -2.612 173.708 176.300 0.033 0.000 1.103 45 M CA -0.702 54.634 55.300 0.060 0.000 0.910 45 M CB 4.101 36.756 32.600 0.092 0.000 1.659 45 M HN 0.147 8.464 8.290 0.045 0.000 0.445 46 L N 3.581 124.820 121.223 0.026 0.000 2.362 46 L HA 0.768 nan 4.340 nan 0.000 0.275 46 L C -1.918 174.961 176.870 0.014 0.000 0.998 46 L CA -0.914 53.935 54.840 0.014 0.000 0.820 46 L CB 2.878 44.946 42.059 0.014 0.000 1.270 46 L HN 0.600 8.848 8.230 0.030 0.000 0.415 47 L N 2.884 124.114 121.223 0.011 0.000 2.341 47 L HA 0.646 nan 4.340 nan 0.000 0.278 47 L C -1.699 175.185 176.870 0.023 0.000 1.005 47 L CA -1.216 53.633 54.840 0.014 0.000 0.818 47 L CB 2.199 44.267 42.059 0.017 0.000 1.259 47 L HN 0.680 8.913 8.230 0.005 0.000 0.418 48 S N 1.645 117.357 115.700 0.021 0.000 2.568 48 S HA 0.903 nan 4.470 nan 0.000 0.302 48 S C -1.705 172.907 174.600 0.019 0.000 1.082 48 S CA -2.006 56.209 58.200 0.025 0.000 1.009 48 S CB 2.745 65.958 63.200 0.021 0.000 1.069 48 S HN 0.691 8.902 8.310 0.015 0.108 0.500 49 A N -0.205 122.623 122.820 0.013 0.000 2.414 49 A HA 0.822 nan 4.320 nan 0.000 0.306 49 A C -1.124 176.445 177.584 -0.025 0.000 1.054 49 A CA -1.515 50.515 52.037 -0.011 0.000 0.724 49 A CB 3.181 22.164 19.000 -0.028 0.000 1.267 49 A HN 0.352 8.513 8.150 0.019 0.000 0.418 50 T N -0.769 113.768 114.554 -0.029 0.000 2.926 50 T HA 0.228 nan 4.350 nan 0.000 0.307 50 T C -0.634 174.030 174.700 -0.059 0.000 1.059 50 T CA -1.789 60.296 62.100 -0.026 0.000 1.122 50 T CB -1.169 67.691 68.868 -0.013 0.000 0.972 50 T HN 0.537 8.761 8.240 -0.026 0.000 0.545 51 P HA -0.015 nan 4.420 nan 0.000 0.239 51 P C -1.173 176.093 177.300 -0.058 0.000 1.184 51 P CA 1.573 64.644 63.100 -0.047 0.000 0.760 51 P CB -0.312 31.402 31.700 0.023 0.000 0.884 52 D N -3.102 117.267 120.400 -0.052 0.000 2.350 52 D HA -0.102 nan 4.640 nan 0.000 0.213 52 D C -0.415 175.832 176.300 -0.090 0.000 1.031 52 D CA -0.220 53.797 54.000 0.029 0.000 0.861 52 D CB -0.766 40.060 40.800 0.043 0.000 0.926 52 D HN 0.019 8.253 8.370 -0.053 0.104 0.520 53 L N 0.209 121.257 121.223 -0.293 0.000 2.264 53 L HA 0.083 nan 4.340 nan 0.000 0.289 53 L C -0.241 176.290 176.870 -0.564 0.000 1.044 53 L CA -0.362 54.323 54.840 -0.258 0.000 0.807 53 L CB 0.608 42.575 42.059 -0.153 0.000 1.192 53 L HN -0.361 7.639 8.230 -0.302 0.048 0.425 54 H N 5.212 124.246 119.070 -0.060 0.000 3.360 54 H HA 0.123 nan 4.556 nan 0.000 0.262 54 H C 0.481 175.733 175.328 -0.127 0.000 1.149 54 H CA 0.382 56.374 56.048 -0.092 0.000 1.181 54 H CB 1.594 31.314 29.762 -0.070 0.000 1.564 54 H HN 0.247 9.032 8.280 -0.013 -0.513 0.565 55 A N 0.689 123.485 122.820 -0.040 0.000 1.897 55 A HA -0.128 nan 4.320 nan 0.000 0.215 55 A C -1.065 176.451 177.584 -0.113 0.000 1.181 55 A CA 1.877 53.880 52.037 -0.058 0.000 0.620 55 A CB 0.820 19.799 19.000 -0.035 0.000 0.821 55 A HN -0.286 8.087 8.150 -0.049 -0.252 0.443 56 V N -4.539 115.291 119.914 -0.141 0.000 3.216 56 V HA 0.271 nan 4.120 nan 0.000 0.302 56 V C -2.036 173.969 176.094 -0.148 0.000 1.286 56 V CA -1.754 60.457 62.300 -0.149 0.000 1.048 56 V CB 2.838 34.635 31.823 -0.042 0.000 1.081 56 V HN -0.508 7.604 8.190 -0.130 0.000 0.442 57 F N 3.995 123.938 119.950 -0.012 0.000 2.472 57 F HA 0.410 nan 4.527 nan 0.000 0.364 57 F C -0.940 174.849 175.800 -0.019 0.000 1.090 57 F CA -2.132 55.859 58.000 -0.016 0.000 1.188 57 F CB -0.010 38.984 39.000 -0.009 0.000 1.105 57 F HN 0.151 8.465 8.300 0.024 0.000 0.536 58 P HA -0.347 nan 4.420 nan 0.000 0.217 58 P C 0.275 177.611 177.300 0.061 0.000 1.151 58 P CA 2.420 65.562 63.100 0.069 0.000 0.849 58 P CB -0.100 31.626 31.700 0.043 0.000 0.787 59 A N -3.794 119.072 122.820 0.078 0.000 2.148 59 A HA -0.297 nan 4.320 nan 0.000 0.222 59 A C 2.153 179.759 177.584 0.038 0.000 1.161 59 A CA 2.625 54.685 52.037 0.039 0.000 0.662 59 A CB -0.873 18.128 19.000 0.001 0.000 0.799 59 A HN -0.185 8.013 8.150 0.108 0.017 0.466 60 K N -1.335 119.104 120.400 0.065 0.000 2.296 60 K HA -0.190 nan 4.320 nan 0.000 0.200 60 K C 1.883 178.493 176.600 0.017 0.000 1.048 60 K CA 1.896 58.211 56.287 0.047 0.000 0.966 60 K CB -0.023 32.521 32.500 0.074 0.000 0.754 60 K HN -0.372 7.881 8.250 0.100 0.057 0.466 61 A N -0.891 121.933 122.820 0.006 0.000 2.067 61 A HA -0.109 nan 4.320 nan 0.000 0.219 61 A C 2.148 179.706 177.584 -0.043 0.000 1.158 61 A CA 2.655 54.679 52.037 -0.023 0.000 0.661 61 A CB -0.600 18.379 19.000 -0.036 0.000 0.801 61 A HN 0.075 8.106 8.150 0.018 0.130 0.452 62 V N -0.894 119.004 119.914 -0.026 0.000 2.490 62 V HA -0.373 nan 4.120 nan 0.000 0.250 62 V C 2.123 178.223 176.094 0.010 0.000 1.061 62 V CA 3.578 65.867 62.300 -0.019 0.000 1.064 62 V CB -0.943 30.910 31.823 0.051 0.000 0.670 62 V HN -0.522 7.518 8.190 -0.007 0.146 0.461 63 R N -1.378 119.127 120.500 0.009 0.000 2.341 63 R HA -0.224 nan 4.340 nan 0.000 0.213 63 R C 1.162 177.461 176.300 -0.001 0.000 1.082 63 R CA 1.914 58.018 56.100 0.008 0.000 1.017 63 R CB -0.896 29.402 30.300 -0.003 0.000 0.860 63 R HN -0.479 7.776 8.270 0.005 0.018 0.473 64 E N -2.464 117.722 120.200 -0.023 0.000 2.385 64 E HA -0.035 nan 4.350 nan 0.000 0.194 64 E C 0.037 176.611 176.600 -0.043 0.000 1.013 64 E CA 0.246 56.626 56.400 -0.033 0.000 0.866 64 E CB 0.499 30.169 29.700 -0.050 0.000 0.832 64 E HN -0.517 7.635 8.360 -0.035 0.187 0.500 65 L N 0.601 121.785 121.223 -0.065 0.000 2.276 65 L HA 0.159 nan 4.340 nan 0.000 0.286 65 L C -0.079 176.852 176.870 0.102 0.000 1.061 65 L CA -0.565 54.219 54.840 -0.093 0.000 0.807 65 L CB 0.462 42.265 42.059 -0.426 0.000 1.177 65 L HN -0.364 7.686 8.230 -0.052 0.149 0.429 66 S N 3.528 119.303 115.700 0.125 0.000 2.531 66 S HA -0.077 nan 4.470 nan 0.000 0.279 66 S C 0.680 175.468 174.600 0.313 0.000 1.305 66 S CA 2.158 60.461 58.200 0.172 0.000 1.058 66 S CB 0.567 63.830 63.200 0.104 0.000 0.899 66 S HN 0.740 9.087 8.310 0.062 0.000 0.493 67 G N 3.440 112.377 108.800 0.228 0.000 2.232 67 G HA2 -0.240 nan 3.960 nan 0.000 0.226 67 G HA3 -0.240 nan 3.960 nan 0.000 0.226 67 G C 0.652 175.562 174.900 0.016 0.000 0.996 67 G CA 0.116 45.292 45.100 0.127 0.000 0.626 67 G HN 0.504 8.893 8.290 0.165 0.000 0.509 68 W N 0.781 122.082 121.300 0.002 0.000 3.353 68 W HA 0.094 nan 4.660 nan 0.000 0.304 68 W C 0.648 177.132 176.519 -0.059 0.000 1.273 68 W CA -0.296 57.043 57.345 -0.010 0.000 1.773 68 W CB -0.166 29.284 29.460 -0.018 0.000 1.095 68 W HN -0.562 7.849 8.180 0.501 0.070 0.676 69 Q N 0.431 120.222 119.800 -0.014 0.000 2.234 69 Q HA -0.330 nan 4.340 nan 0.000 0.206 69 Q C 0.405 176.129 176.000 -0.460 0.000 0.980 69 Q CA 2.650 58.297 55.803 -0.261 0.000 0.869 69 Q CB -0.531 27.957 28.738 -0.415 0.000 0.912 69 Q HN 0.140 8.357 8.270 0.017 0.063 0.436 70 Y N -4.362 115.927 120.300 -0.018 0.000 2.458 70 Y HA 0.061 nan 4.550 nan 0.000 0.256 70 Y C -0.571 175.300 175.900 -0.050 0.000 1.159 70 Y CA -0.386 57.691 58.100 -0.038 0.000 1.261 70 Y CB 0.929 39.352 38.460 -0.060 0.000 1.119 70 Y HN -0.363 7.841 8.280 -0.047 0.048 0.524 71 V N 3.962 123.893 119.914 0.029 0.000 2.446 71 V HA 0.118 nan 4.120 nan 0.000 0.276 71 V C -1.563 174.558 176.094 0.045 0.000 1.030 71 V CA -2.074 60.237 62.300 0.017 0.000 1.033 71 V CB -0.498 31.351 31.823 0.043 0.000 0.993 71 V HN -0.441 7.701 8.190 0.015 0.056 0.477 72 P HA 0.186 nan 4.420 nan 0.000 0.276 72 P C -1.591 175.723 177.300 0.024 0.000 1.243 72 P CA -0.107 63.006 63.100 0.022 0.000 0.768 72 P CB 0.037 31.748 31.700 0.017 0.000 0.856 73 V N -3.439 116.481 119.914 0.009 0.000 2.864 73 V HA 0.721 nan 4.120 nan 0.000 0.314 73 V C -1.272 174.799 176.094 -0.039 0.000 1.073 73 V CA -2.577 59.724 62.300 0.002 0.000 0.956 73 V CB 2.812 34.643 31.823 0.013 0.000 1.023 73 V HN 0.069 8.258 8.190 -0.002 0.000 0.435 74 T N 3.172 117.699 114.554 -0.044 0.000 2.821 74 T HA 0.436 nan 4.350 nan 0.000 0.306 74 T C -2.188 172.472 174.700 -0.066 0.000 1.313 74 T CA -0.279 61.769 62.100 -0.085 0.000 1.012 74 T CB 2.620 71.446 68.868 -0.069 0.000 1.298 74 T HN 0.164 8.391 8.240 -0.022 0.000 0.502 75 C N 1.977 121.221 119.300 -0.094 0.000 2.822 75 C HA 0.886 nan 4.460 nan 0.000 0.341 75 C C -1.314 173.676 174.990 -0.000 0.000 1.301 75 C CA -1.695 57.307 59.018 -0.027 0.000 1.706 75 C CB 3.240 30.993 27.740 0.021 0.000 2.178 75 C HN 0.252 8.399 8.230 -0.139 0.000 0.481 76 M N -2.868 116.754 119.600 0.036 0.000 2.732 76 M HA 0.390 nan 4.480 nan 0.000 0.272 76 M C -2.699 173.629 176.300 0.045 0.000 1.203 76 M CA -0.688 54.636 55.300 0.040 0.000 0.841 76 M CB 2.516 35.130 32.600 0.023 0.000 1.685 76 M HN 0.793 9.109 8.290 0.045 0.000 0.492 77 Q N 0.118 119.942 119.800 0.040 0.000 2.286 77 Q HA 0.101 nan 4.340 nan 0.000 0.257 77 Q C -1.010 175.002 176.000 0.020 0.000 0.941 77 Q CA -0.142 55.677 55.803 0.026 0.000 0.912 77 Q CB 1.247 30.001 28.738 0.028 0.000 1.192 77 Q HN 0.039 8.333 8.270 0.040 0.000 0.410 78 E N 6.179 126.388 120.200 0.014 0.000 2.392 78 E HA -0.079 nan 4.350 nan 0.000 0.259 78 E C -0.910 175.699 176.600 0.015 0.000 1.108 78 E CA -0.485 55.924 56.400 0.015 0.000 0.916 78 E CB 1.082 30.791 29.700 0.014 0.000 0.989 78 E HN -0.042 8.215 8.360 0.008 0.107 0.432 79 M N 0.972 120.581 119.600 0.015 0.000 2.235 79 M HA 0.111 nan 4.480 nan 0.000 0.351 79 M C -0.157 176.151 176.300 0.014 0.000 1.178 79 M CA -0.047 55.261 55.300 0.015 0.000 1.143 79 M CB 0.594 33.202 32.600 0.014 0.000 1.530 79 M HN -0.014 8.285 8.290 0.016 0.000 0.461 80 D N 3.489 123.898 120.400 0.015 0.000 2.416 80 D HA -0.009 nan 4.640 nan 0.000 0.240 80 D C -0.465 175.842 176.300 0.012 0.000 1.250 80 D CA -0.098 53.911 54.000 0.015 0.000 0.967 80 D CB -0.493 40.318 40.800 0.018 0.000 1.059 80 D HN 0.138 8.517 8.370 0.016 0.000 0.512 81 V N 5.023 124.943 119.914 0.010 0.000 2.532 81 V HA 0.152 nan 4.120 nan 0.000 0.295 81 V C 0.426 176.524 176.094 0.007 0.000 1.041 81 V CA -0.725 61.580 62.300 0.008 0.000 0.926 81 V CB 2.674 34.501 31.823 0.006 0.000 0.992 81 V HN -0.395 7.801 8.190 0.011 0.000 0.457 82 T N 6.044 120.601 114.554 0.005 0.000 2.853 82 T HA -0.033 nan 4.350 nan 0.000 0.298 82 T C 0.992 175.694 174.700 0.003 0.000 0.978 82 T CA 1.930 64.032 62.100 0.004 0.000 1.152 82 T CB -0.099 68.771 68.868 0.003 0.000 0.914 82 T HN 0.463 8.706 8.240 0.005 0.000 0.539 83 G N 5.200 114.001 108.800 0.003 0.000 2.160 83 G HA2 -0.292 nan 3.960 nan 0.000 0.251 83 G HA3 -0.292 nan 3.960 nan 0.000 0.251 83 G C -0.277 174.624 174.900 0.001 0.000 1.008 83 G CA -0.378 44.723 45.100 0.001 0.000 0.724 83 G HN 0.275 8.568 8.290 0.004 0.000 0.514 84 G N -0.852 107.950 108.800 0.003 0.000 2.507 84 G HA2 -0.026 nan 3.960 nan 0.000 0.271 84 G HA3 -0.026 nan 3.960 nan 0.000 0.271 84 G C -0.767 174.136 174.900 0.006 0.000 1.189 84 G CA -0.713 44.390 45.100 0.004 0.000 0.859 84 G HN -0.553 7.703 8.290 0.005 0.036 0.542 85 L N 0.419 121.646 121.223 0.008 0.000 2.462 85 L HA -0.028 nan 4.340 nan 0.000 0.272 85 L C -0.615 176.263 176.870 0.012 0.000 1.166 85 L CA 0.548 55.395 54.840 0.011 0.000 0.880 85 L CB 0.784 42.853 42.059 0.017 0.000 1.142 85 L HN -0.067 8.168 8.230 0.008 0.000 0.473 86 K N 2.874 123.281 120.400 0.010 0.000 2.098 86 K HA 0.101 nan 4.320 nan 0.000 0.244 86 K C -0.332 176.272 176.600 0.007 0.000 1.014 86 K CA -1.278 55.014 56.287 0.009 0.000 0.917 86 K CB 0.653 33.159 32.500 0.009 0.000 1.072 86 K HN -0.086 8.170 8.250 0.010 0.000 0.477 87 K N -3.271 117.130 120.400 0.001 0.000 3.078 87 K HA -0.469 nan 4.320 nan 0.000 0.261 87 K C -0.922 175.677 176.600 -0.002 0.000 0.947 87 K CA 0.604 56.888 56.287 -0.005 0.000 0.702 87 K CB -2.155 30.345 32.500 -0.001 0.000 1.318 87 K HN 0.097 8.797 8.250 -0.000 -0.450 0.473 88 C N -2.866 116.435 119.300 0.001 0.000 2.411 88 C HA 0.861 nan 4.460 nan 0.000 0.330 88 C C -1.366 173.627 174.990 0.005 0.000 1.224 88 C CA -2.120 56.905 59.018 0.011 0.000 1.770 88 C CB 2.193 29.948 27.740 0.025 0.000 2.297 88 C HN -0.199 8.012 8.230 -0.001 0.018 0.507 89 I N 6.060 126.633 120.570 0.006 0.000 2.433 89 I HA 0.629 nan 4.170 nan 0.000 0.292 89 I C -1.974 174.144 176.117 0.002 0.000 1.001 89 I CA -0.747 60.554 61.300 0.001 0.000 1.119 89 I CB 2.817 40.812 38.000 -0.008 0.000 1.289 89 I HN 1.007 9.223 8.210 0.011 0.000 0.438 90 R N 5.038 125.541 120.500 0.004 0.000 2.740 90 R HA 0.857 nan 4.340 nan 0.000 0.282 90 R C -2.246 174.047 176.300 -0.012 0.000 0.969 90 R CA -1.611 54.488 56.100 -0.002 0.000 0.918 90 R CB 3.803 34.118 30.300 0.025 0.000 1.175 90 R HN 0.455 8.729 8.270 0.007 0.000 0.464 91 V N 2.524 122.420 119.914 -0.031 0.000 2.735 91 V HA 0.776 nan 4.120 nan 0.000 0.310 91 V C -2.493 173.598 176.094 -0.005 0.000 1.061 91 V CA -2.342 59.946 62.300 -0.019 0.000 0.913 91 V CB 3.921 35.721 31.823 -0.038 0.000 1.005 91 V HN 0.420 8.578 8.190 -0.055 0.000 0.428 92 M N 9.341 128.951 119.600 0.016 0.000 2.007 92 M HA 0.585 nan 4.480 nan 0.000 0.285 92 M C -2.514 173.811 176.300 0.042 0.000 0.893 92 M CA -1.476 53.844 55.300 0.033 0.000 0.925 92 M CB 2.307 34.925 32.600 0.030 0.000 1.568 92 M HN 0.617 8.918 8.290 0.017 0.000 0.414 93 M N 7.448 127.079 119.600 0.052 0.000 2.157 93 M HA 0.539 nan 4.480 nan 0.000 0.354 93 M C -2.140 174.201 176.300 0.070 0.000 1.170 93 M CA -0.940 54.401 55.300 0.069 0.000 1.060 93 M CB 2.682 35.329 32.600 0.079 0.000 1.615 93 M HN 0.908 9.228 8.290 0.051 0.000 0.460 94 T N 8.786 123.378 114.554 0.064 0.000 2.779 94 T HA 0.739 nan 4.350 nan 0.000 0.280 94 T C -1.913 172.814 174.700 0.044 0.000 0.987 94 T CA -0.592 61.539 62.100 0.051 0.000 0.966 94 T CB 1.507 70.399 68.868 0.040 0.000 0.933 94 T HN 0.486 8.765 8.240 0.065 0.000 0.442 95 V N 1.833 121.771 119.914 0.041 0.000 2.864 95 V HA 0.899 nan 4.120 nan 0.000 0.314 95 V C -2.163 173.943 176.094 0.019 0.000 1.073 95 V CA -3.288 59.031 62.300 0.031 0.000 0.956 95 V CB 3.095 34.945 31.823 0.045 0.000 1.023 95 V HN 1.077 9.292 8.190 0.043 0.000 0.435 96 Q N 1.891 121.696 119.800 0.008 0.000 2.296 96 Q HA 0.476 nan 4.340 nan 0.000 0.257 96 Q C -1.347 174.657 176.000 0.007 0.000 0.942 96 Q CA -0.156 55.650 55.803 0.004 0.000 0.939 96 Q CB 1.550 30.284 28.738 -0.006 0.000 1.198 96 Q HN 0.081 8.353 8.270 0.002 0.000 0.429 97 T N 6.946 121.505 114.554 0.009 0.000 2.802 97 T HA 0.284 nan 4.350 nan 0.000 0.311 97 T C -2.089 172.614 174.700 0.005 0.000 1.405 97 T CA -0.086 62.019 62.100 0.008 0.000 1.016 97 T CB 2.353 71.229 68.868 0.013 0.000 1.352 97 T HN 0.524 8.770 8.240 0.009 0.000 0.498 98 D N 1.390 121.791 120.400 0.002 0.000 2.388 98 D HA 0.162 nan 4.640 nan 0.000 0.208 98 D C 0.416 176.715 176.300 -0.002 0.000 1.035 98 D CA 0.332 54.331 54.000 -0.001 0.000 0.875 98 D CB 0.719 41.515 40.800 -0.006 0.000 0.984 98 D HN 0.289 8.659 8.370 0.000 0.000 0.508 99 V N 3.223 123.136 119.914 -0.003 0.000 2.673 99 V HA 0.008 nan 4.120 nan 0.000 0.303 99 V C -1.988 174.109 176.094 0.004 0.000 1.046 99 V CA -1.453 60.844 62.300 -0.005 0.000 1.126 99 V CB -0.385 31.431 31.823 -0.011 0.000 0.934 99 V HN -0.728 7.460 8.190 -0.002 0.000 0.487 100 P HA -0.007 nan 4.420 nan 0.000 0.268 100 P C 0.267 177.582 177.300 0.025 0.000 1.208 100 P CA 0.102 63.211 63.100 0.015 0.000 0.777 100 P CB 0.762 32.470 31.700 0.013 0.000 0.875 101 Q N 2.854 122.675 119.800 0.036 0.000 2.096 101 Q HA -0.387 nan 4.340 nan 0.000 0.204 101 Q C 1.679 177.726 176.000 0.077 0.000 0.982 101 Q CA 4.122 59.959 55.803 0.058 0.000 0.850 101 Q CB -0.197 28.574 28.738 0.055 0.000 0.901 101 Q HN 0.611 8.899 8.270 0.030 0.000 0.422 102 D N -5.134 115.301 120.400 0.059 0.000 2.350 102 D HA -0.181 nan 4.640 nan 0.000 0.216 102 D C 1.254 177.586 176.300 0.055 0.000 0.968 102 D CA 1.873 55.911 54.000 0.063 0.000 0.894 102 D CB -1.072 39.754 40.800 0.043 0.000 0.909 102 D HN 0.194 8.586 8.370 0.044 0.004 0.520 103 Q N -2.237 117.583 119.800 0.033 0.000 2.219 103 Q HA 0.139 nan 4.340 nan 0.000 0.209 103 Q C -0.401 175.590 176.000 -0.015 0.000 0.854 103 Q CA -0.808 55.003 55.803 0.013 0.000 0.960 103 Q CB 1.204 29.945 28.738 0.005 0.000 1.116 103 Q HN -0.320 7.793 8.270 0.030 0.175 0.500 104 I N 0.637 121.186 120.570 -0.036 0.000 2.692 104 I HA -0.230 nan 4.170 nan 0.000 0.284 104 I C -0.567 175.392 176.117 -0.264 0.000 1.159 104 I CA 0.121 61.331 61.300 -0.150 0.000 1.423 104 I CB -0.206 37.688 38.000 -0.176 0.000 1.380 104 I HN -0.909 7.245 8.210 0.008 0.061 0.580 105 R N 5.972 126.315 120.500 -0.262 0.000 2.246 105 R HA 0.184 nan 4.340 nan 0.000 0.332 105 R C -1.507 174.640 176.300 -0.255 0.000 0.974 105 R CA -1.381 54.614 56.100 -0.174 0.000 0.837 105 R CB 0.986 31.253 30.300 -0.055 0.000 1.145 105 R HN -0.021 8.453 8.270 -0.212 -0.331 0.467 106 H N 2.907 122.005 119.070 0.047 0.000 2.489 106 H HA 0.097 nan 4.556 nan 0.000 0.322 106 H C -0.565 174.736 175.328 -0.044 0.000 1.091 106 H CA 0.108 56.158 56.048 0.005 0.000 1.291 106 H CB 1.067 30.895 29.762 0.111 0.000 1.436 106 H HN 0.213 8.535 8.280 0.070 0.000 0.480 107 V N 5.530 125.363 119.914 -0.135 0.000 2.398 107 V HA 0.222 nan 4.120 nan 0.000 0.286 107 V C -1.628 174.234 176.094 -0.387 0.000 1.026 107 V CA -0.532 61.682 62.300 -0.143 0.000 0.868 107 V CB 1.449 33.206 31.823 -0.110 0.000 0.982 107 V HN 0.265 8.341 8.190 -0.190 0.000 0.443 108 Y N 5.312 125.630 120.300 0.030 0.000 2.326 108 Y HA 0.574 nan 4.550 nan 0.000 0.329 108 Y C -0.986 174.920 175.900 0.010 0.000 0.973 108 Y CA -0.849 57.262 58.100 0.020 0.000 1.162 108 Y CB 1.824 40.297 38.460 0.021 0.000 1.147 108 Y HN 0.056 8.424 8.280 0.148 0.000 0.456 109 L N 2.475 123.758 121.223 0.100 0.000 2.279 109 L HA 0.494 nan 4.340 nan 0.000 0.262 109 L C -0.201 176.705 176.870 0.060 0.000 1.019 109 L CA -1.060 53.814 54.840 0.058 0.000 0.823 109 L CB 3.375 45.440 42.059 0.009 0.000 1.358 109 L HN 0.593 8.868 8.230 0.075 0.000 0.432 110 E N -2.388 117.835 120.200 0.037 0.000 3.333 110 E HA -0.455 nan 4.350 nan 0.000 0.342 110 E C 1.685 178.306 176.600 0.036 0.000 1.501 110 E CA 2.275 58.692 56.400 0.028 0.000 1.770 110 E CB -1.141 28.571 29.700 0.020 0.000 1.817 110 E HN 0.253 8.631 8.360 0.030 0.000 0.485 111 K N 0.536 120.955 120.400 0.031 0.000 2.365 111 K HA -0.129 nan 4.320 nan 0.000 0.199 111 K C 2.025 178.650 176.600 0.042 0.000 1.045 111 K CA 1.837 58.141 56.287 0.029 0.000 0.962 111 K CB -0.058 32.453 32.500 0.020 0.000 0.759 111 K HN 0.027 8.293 8.250 0.027 0.000 0.469 112 A N -0.477 122.387 122.820 0.073 0.000 2.225 112 A HA -0.060 nan 4.320 nan 0.000 0.215 112 A C 1.748 179.403 177.584 0.118 0.000 1.164 112 A CA 2.219 54.329 52.037 0.122 0.000 0.710 112 A CB -1.054 18.072 19.000 0.209 0.000 0.780 112 A HN -0.234 7.908 8.150 0.071 0.050 0.473 113 V N -5.131 114.832 119.914 0.083 0.000 2.720 113 V HA -0.186 nan 4.120 nan 0.000 0.256 113 V C 0.970 177.040 176.094 -0.040 0.000 1.082 113 V CA 2.787 65.113 62.300 0.043 0.000 1.101 113 V CB -0.942 30.907 31.823 0.043 0.000 0.693 113 V HN -0.619 7.549 8.190 0.074 0.066 0.479 114 V N -0.635 119.261 119.914 -0.030 0.000 3.305 114 V HA -0.212 nan 4.120 nan 0.000 0.269 114 V C 1.037 177.074 176.094 -0.094 0.000 1.157 114 V CA 2.122 64.392 62.300 -0.050 0.000 1.157 114 V CB -0.186 31.624 31.823 -0.022 0.000 0.772 114 V HN -0.271 7.887 8.190 -0.001 0.031 0.498 115 L N 0.599 121.726 121.223 -0.161 0.000 2.121 115 L HA -0.127 nan 4.340 nan 0.000 0.200 115 L C 0.324 177.001 176.870 -0.323 0.000 1.077 115 L CA 1.734 56.442 54.840 -0.220 0.000 0.766 115 L CB 0.632 42.552 42.059 -0.232 0.000 0.931 115 L HN -0.321 7.633 8.230 -0.163 0.178 0.452 116 R N -2.339 117.821 120.500 -0.566 0.000 2.402 116 R HA 0.374 nan 4.340 nan 0.000 0.290 116 R C -2.189 173.934 176.300 -0.295 0.000 1.321 116 R CA -3.380 52.435 56.100 -0.475 0.000 1.283 116 R CB -0.271 29.612 30.300 -0.694 0.000 1.111 116 R HN -0.447 7.391 8.270 -0.720 0.000 0.578 117 P HA 0.133 nan 4.420 nan 0.000 0.268 117 P C -1.681 175.583 177.300 -0.060 0.000 1.541 117 P CA -0.198 62.852 63.100 -0.084 0.000 1.093 117 P CB -0.115 31.547 31.700 -0.063 0.000 1.551 118 D N 0.000 120.378 120.400 -0.037 0.000 6.856 118 D HA 0.000 nan 4.640 nan 0.000 0.175 118 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 118 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 118 D HN 0.000 8.353 8.370 -0.028 0.000 0.683