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 2va0_1_B DATA FIRST_RESID 47 DATA SEQUENCE DDSPAKRLLF QMVGNAINRN TQQLTQDLRA MPNWSLRFVY IVDRNNQDLL DATA SEQUENCE KRPLPPGIMV LAPRLTAKHP YDKVQDRNRK LYGRHITLND GNSVKVVTIS DATA SEQUENCE AXXXEGPDRD IIWEMFLENL EH 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 47 D HA 0.000 nan 4.640 nan 0.000 0.175 47 D C 0.000 176.313 176.300 0.021 0.000 2.045 47 D CA 0.000 54.074 54.000 0.124 0.000 0.868 47 D CB 0.000 40.903 40.800 0.172 0.000 0.688 48 D N 0.008 120.391 120.400 -0.028 0.000 2.760 48 D HA 0.246 4.886 4.640 0.000 0.000 0.314 48 D C -0.851 175.367 176.300 -0.137 0.000 1.464 48 D CA -0.026 53.920 54.000 -0.090 0.000 0.797 48 D CB 0.221 40.974 40.800 -0.077 0.000 1.149 48 D HN 0.298 nan 8.370 nan 0.000 0.455 49 S N -0.839 114.762 115.700 -0.166 0.000 2.645 49 S HA 0.440 4.910 4.470 0.000 0.000 0.266 49 S C -1.485 172.933 174.600 -0.302 0.000 1.258 49 S CA -0.829 57.258 58.200 -0.188 0.000 0.990 49 S CB 1.583 64.716 63.200 -0.112 0.000 0.967 49 S HN -0.136 nan 8.310 nan 0.000 0.556 50 P HA 0.001 nan 4.420 nan 0.000 0.216 50 P C 1.454 178.388 177.300 -0.610 0.000 1.150 50 P CA 1.774 64.527 63.100 -0.578 0.000 0.837 50 P CB -0.336 30.720 31.700 -1.073 0.000 0.786 51 A N -0.112 122.405 122.820 -0.505 0.000 1.969 51 A HA -0.188 4.132 4.320 0.000 0.000 0.218 51 A C 2.311 179.663 177.584 -0.387 0.000 1.169 51 A CA 1.726 53.576 52.037 -0.313 0.000 0.635 51 A CB -1.071 17.935 19.000 0.010 0.000 0.810 51 A HN 0.133 nan 8.150 nan 0.000 0.445 52 K N -0.643 119.317 120.400 -0.733 0.000 2.057 52 K HA -0.109 4.211 4.320 0.000 0.000 0.206 52 K C 2.269 178.716 176.600 -0.255 0.000 1.050 52 K CA 1.349 57.203 56.287 -0.722 0.000 0.935 52 K CB -0.130 31.901 32.500 -0.782 0.000 0.715 52 K HN 0.344 nan 8.250 nan 0.000 0.439 53 R N 0.244 120.602 120.500 -0.236 0.000 2.075 53 R HA -0.098 4.242 4.340 0.000 0.000 0.232 53 R C 2.256 178.560 176.300 0.006 0.000 1.126 53 R CA 1.194 57.220 56.100 -0.123 0.000 0.963 53 R CB -0.352 29.851 30.300 -0.161 0.000 0.858 53 R HN 0.164 nan 8.270 nan 0.000 0.435 54 L N 0.540 121.745 121.223 -0.030 0.000 2.046 54 L HA -0.141 4.199 4.340 0.000 0.000 0.208 54 L C 1.921 178.854 176.870 0.105 0.000 1.077 54 L CA 1.522 56.411 54.840 0.082 0.000 0.747 54 L CB -0.641 41.497 42.059 0.131 0.000 0.896 54 L HN 0.194 nan 8.230 nan 0.000 0.432 55 L N -0.998 120.277 121.223 0.088 0.000 1.990 55 L HA -0.269 4.071 4.340 0.000 0.000 0.213 55 L C 2.369 179.316 176.870 0.129 0.000 1.072 55 L CA 2.181 57.097 54.840 0.127 0.000 0.755 55 L CB -1.058 41.101 42.059 0.166 0.000 0.889 55 L HN 0.364 nan 8.230 nan 0.000 0.432 56 F N -0.105 119.829 119.950 -0.027 0.000 2.087 56 F HA -0.372 4.155 4.527 -0.000 0.000 0.299 56 F C 2.594 178.371 175.800 -0.039 0.000 1.100 56 F CA 2.341 60.315 58.000 -0.043 0.000 1.226 56 F CB -0.241 38.715 39.000 -0.073 0.000 0.983 56 F HN 0.261 nan 8.300 nan 0.000 0.479 57 Q N -0.367 119.555 119.800 0.203 0.000 2.123 57 Q HA -0.130 4.210 4.340 0.000 0.000 0.199 57 Q C 2.103 178.091 176.000 -0.020 0.000 0.966 57 Q CA 1.651 57.506 55.803 0.085 0.000 0.845 57 Q CB -0.368 28.415 28.738 0.074 0.000 0.907 57 Q HN 0.479 nan 8.270 nan 0.000 0.439 58 M N -1.239 118.367 119.600 0.010 0.000 2.159 58 M HA -0.112 4.368 4.480 0.000 0.000 0.263 58 M C 1.742 178.022 176.300 -0.033 0.000 1.063 58 M CA 1.041 56.342 55.300 0.001 0.000 1.110 58 M CB -0.151 32.478 32.600 0.047 0.000 1.374 58 M HN 0.074 nan 8.290 nan 0.000 0.411 59 V N -0.683 119.197 119.914 -0.057 0.000 2.358 59 V HA -0.159 3.961 4.120 0.000 0.000 0.246 59 V C 2.402 178.411 176.094 -0.141 0.000 1.047 59 V CA 1.962 64.209 62.300 -0.089 0.000 1.035 59 V CB -1.713 30.050 31.823 -0.101 0.000 0.658 59 V HN 0.630 nan 8.190 nan 0.000 0.452 60 G N 0.342 109.014 108.800 -0.214 0.000 2.442 60 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 60 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 60 G C 1.418 176.241 174.900 -0.128 0.000 1.141 60 G CA 1.036 46.005 45.100 -0.218 0.000 0.763 60 G HN 0.542 nan 8.290 nan 0.000 0.554 61 N N 1.263 119.905 118.700 -0.097 0.000 2.135 61 N HA -0.007 4.733 4.740 0.000 0.000 0.186 61 N C 2.472 177.947 175.510 -0.059 0.000 1.027 61 N CA 1.300 54.308 53.050 -0.070 0.000 0.849 61 N CB -0.706 37.745 38.487 -0.059 0.000 1.002 61 N HN 0.288 nan 8.380 nan 0.000 0.425 62 A N 0.931 123.718 122.820 -0.055 0.000 1.969 62 A HA -0.035 4.285 4.320 0.000 0.000 0.218 62 A C 2.164 179.718 177.584 -0.050 0.000 1.169 62 A CA 0.638 52.648 52.037 -0.044 0.000 0.635 62 A CB -0.578 18.401 19.000 -0.035 0.000 0.810 62 A HN 0.192 nan 8.150 nan 0.000 0.445 63 I N 0.316 120.849 120.570 -0.062 0.000 2.423 63 I HA -0.164 4.006 4.170 0.000 0.000 0.254 63 I C 0.839 176.926 176.117 -0.049 0.000 1.151 63 I CA 1.169 62.434 61.300 -0.060 0.000 1.421 63 I CB -0.253 37.704 38.000 -0.071 0.000 1.079 63 I HN 0.203 nan 8.210 nan 0.000 0.431 64 N N 1.266 119.938 118.700 -0.047 0.000 2.295 64 N HA 0.153 4.893 4.740 0.000 0.000 0.221 64 N C -0.320 175.171 175.510 -0.032 0.000 1.129 64 N CA 0.149 53.177 53.050 -0.038 0.000 0.836 64 N CB 0.206 38.670 38.487 -0.038 0.000 1.040 64 N HN 0.369 nan 8.380 nan 0.000 0.494 65 R N 0.305 120.786 120.500 -0.032 0.000 2.837 65 R HA 0.281 4.621 4.340 0.000 0.000 0.271 65 R C -0.358 175.927 176.300 -0.024 0.000 0.993 65 R CA -0.803 55.281 56.100 -0.026 0.000 0.931 65 R CB 1.366 31.650 30.300 -0.026 0.000 1.206 65 R HN 0.137 nan 8.270 nan 0.000 0.474 66 N N -1.195 117.493 118.700 -0.020 0.000 2.448 66 N HA 0.161 4.901 4.740 0.000 0.000 0.274 66 N C 0.467 175.967 175.510 -0.016 0.000 1.239 66 N CA -0.521 52.518 53.050 -0.018 0.000 0.982 66 N CB 0.297 38.776 38.487 -0.014 0.000 1.199 66 N HN 0.294 nan 8.380 nan 0.000 0.576 67 T N -0.586 113.959 114.554 -0.014 0.000 2.684 67 T HA -0.146 4.204 4.350 0.000 0.000 0.267 67 T C 1.420 176.115 174.700 -0.009 0.000 1.036 67 T CA 1.334 63.427 62.100 -0.011 0.000 1.148 67 T CB -0.265 68.598 68.868 -0.009 0.000 0.863 67 T HN 0.408 nan 8.240 nan 0.000 0.436 68 Q N 1.047 120.842 119.800 -0.008 0.000 2.079 68 Q HA -0.008 4.333 4.340 0.000 0.000 0.200 68 Q C 2.470 178.465 176.000 -0.008 0.000 0.974 68 Q CA 1.438 57.237 55.803 -0.007 0.000 0.840 68 Q CB -0.428 28.306 28.738 -0.006 0.000 0.898 68 Q HN 0.656 nan 8.270 nan 0.000 0.430 69 Q N -0.213 119.581 119.800 -0.010 0.000 2.084 69 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 69 Q C 1.991 177.984 176.000 -0.012 0.000 0.978 69 Q CA 0.951 56.748 55.803 -0.011 0.000 0.844 69 Q CB -0.185 28.546 28.738 -0.012 0.000 0.898 69 Q HN 0.172 nan 8.270 nan 0.000 0.426 70 L N 0.557 121.772 121.223 -0.013 0.000 2.093 70 L HA -0.133 4.207 4.340 0.000 0.000 0.208 70 L C 2.032 178.896 176.870 -0.010 0.000 1.085 70 L CA 1.861 56.694 54.840 -0.013 0.000 0.755 70 L CB -0.707 41.343 42.059 -0.014 0.000 0.904 70 L HN 0.136 nan 8.230 nan 0.000 0.435 71 T N -0.057 114.492 114.554 -0.009 0.000 2.708 71 T HA -0.241 4.109 4.350 0.000 0.000 0.266 71 T C 1.696 176.390 174.700 -0.011 0.000 1.037 71 T CA 1.781 63.876 62.100 -0.008 0.000 1.146 71 T CB -0.240 68.625 68.868 -0.005 0.000 0.865 71 T HN 0.655 nan 8.240 nan 0.000 0.435 72 Q N 0.953 120.747 119.800 -0.009 0.000 2.172 72 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 72 Q C 1.333 177.327 176.000 -0.010 0.000 0.964 72 Q CA 1.393 57.191 55.803 -0.010 0.000 0.855 72 Q CB -0.336 28.398 28.738 -0.007 0.000 0.918 72 Q HN 0.396 nan 8.270 nan 0.000 0.444 73 D N 1.382 121.776 120.400 -0.009 0.000 2.144 73 D HA -0.125 4.515 4.640 0.000 0.000 0.200 73 D C 1.996 178.292 176.300 -0.008 0.000 0.978 73 D CA 0.732 54.728 54.000 -0.007 0.000 0.833 73 D CB -0.136 40.659 40.800 -0.009 0.000 0.961 73 D HN 0.203 nan 8.370 nan 0.000 0.470 74 L N 0.992 122.207 121.223 -0.013 0.000 2.093 74 L HA -0.071 4.269 4.340 0.000 0.000 0.208 74 L C 2.300 179.147 176.870 -0.038 0.000 1.085 74 L CA 1.471 56.297 54.840 -0.023 0.000 0.755 74 L CB -0.309 41.734 42.059 -0.026 0.000 0.904 74 L HN -0.161 nan 8.230 nan 0.000 0.435 75 R N -0.738 119.743 120.500 -0.031 0.000 2.120 75 R HA -0.097 4.243 4.340 0.000 0.000 0.234 75 R C 2.008 178.287 176.300 -0.036 0.000 1.123 75 R CA 1.125 57.203 56.100 -0.036 0.000 0.975 75 R CB -0.255 30.030 30.300 -0.024 0.000 0.866 75 R HN 0.474 nan 8.270 nan 0.000 0.446 76 A N 0.417 123.224 122.820 -0.022 0.000 2.168 76 A HA 0.042 4.362 4.320 0.000 0.000 0.215 76 A C 0.893 178.467 177.584 -0.017 0.000 1.152 76 A CA 0.325 52.354 52.037 -0.013 0.000 0.716 76 A CB -0.199 18.801 19.000 0.000 0.000 0.794 76 A HN 0.255 nan 8.150 nan 0.000 0.465 77 M N 1.067 120.648 119.600 -0.033 0.000 2.240 77 M HA 0.210 4.690 4.480 0.000 0.000 0.333 77 M C -2.133 174.063 176.300 -0.173 0.000 1.110 77 M CA -1.664 53.600 55.300 -0.060 0.000 1.173 77 M CB 0.260 32.831 32.600 -0.050 0.000 1.458 77 M HN -0.008 nan 8.290 nan 0.000 0.458 78 P HA 0.096 nan 4.420 nan 0.000 0.271 78 P C -0.477 176.539 177.300 -0.472 0.000 1.218 78 P CA -0.130 62.748 63.100 -0.370 0.000 0.780 78 P CB 0.389 31.797 31.700 -0.487 0.000 0.901 79 N N 1.782 120.338 118.700 -0.239 0.000 2.205 79 N HA -0.143 4.597 4.740 0.000 0.000 0.186 79 N C 1.728 177.147 175.510 -0.152 0.000 1.015 79 N CA 1.211 54.163 53.050 -0.163 0.000 0.862 79 N CB -0.569 37.886 38.487 -0.054 0.000 0.986 79 N HN 0.676 nan 8.380 nan 0.000 0.429 80 W N 1.423 122.653 121.300 -0.118 0.000 2.363 80 W HA -0.076 4.584 4.660 -0.000 0.000 0.296 80 W C 1.693 178.205 176.519 -0.012 0.000 1.212 80 W CA 1.365 58.660 57.345 -0.083 0.000 1.260 80 W CB -1.142 28.235 29.460 -0.138 0.000 1.131 80 W HN 0.100 nan 8.180 nan 0.000 0.530 81 S N 1.169 116.192 115.700 -1.129 0.000 2.446 81 S HA -0.069 4.401 4.470 0.000 0.000 0.225 81 S C 1.995 176.444 174.600 -0.252 0.000 1.016 81 S CA 0.730 58.300 58.200 -1.051 0.000 0.943 81 S CB -0.927 61.121 63.200 -1.920 0.000 0.786 81 S HN 0.313 nan 8.310 nan 0.000 0.508 82 L N 1.155 122.192 121.223 -0.309 0.000 2.191 82 L HA 0.037 4.377 4.340 0.000 0.000 0.212 82 L C 2.853 179.563 176.870 -0.267 0.000 1.103 82 L CA 0.912 55.606 54.840 -0.244 0.000 0.769 82 L CB -0.419 41.490 42.059 -0.249 0.000 0.908 82 L HN 0.299 nan 8.230 nan 0.000 0.438 83 R N -0.569 119.793 120.500 -0.230 0.000 2.249 83 R HA -0.149 4.191 4.340 0.000 0.000 0.230 83 R C 1.326 177.383 176.300 -0.404 0.000 1.121 83 R CA 1.179 57.070 56.100 -0.349 0.000 0.997 83 R CB -0.227 29.771 30.300 -0.502 0.000 0.867 83 R HN 0.346 nan 8.270 nan 0.000 0.465 84 F N -0.801 119.219 119.950 0.116 0.000 2.706 84 F HA 0.175 4.702 4.527 -0.000 0.000 0.308 84 F C 0.274 176.198 175.800 0.207 0.000 1.095 84 F CA -0.353 57.797 58.000 0.250 0.000 1.244 84 F CB 0.872 40.133 39.000 0.434 0.000 1.063 84 F HN -0.321 nan 8.300 nan 0.000 0.582 85 V N -0.803 119.195 119.914 0.141 0.000 2.709 85 V HA 0.466 4.586 4.120 0.000 0.000 0.308 85 V C -1.258 174.720 176.094 -0.194 0.000 1.062 85 V CA -1.285 61.075 62.300 0.101 0.000 0.901 85 V CB 1.520 33.385 31.823 0.071 0.000 1.003 85 V HN -0.047 nan 8.190 nan 0.000 0.425 86 Y N 3.123 123.473 120.300 0.083 0.000 2.512 86 Y HA 0.725 5.275 4.550 0.000 0.000 0.348 86 Y C -0.157 175.773 175.900 0.049 0.000 0.990 86 Y CA -0.984 57.147 58.100 0.052 0.000 1.033 86 Y CB 2.298 40.781 38.460 0.040 0.000 1.259 86 Y HN 0.492 nan 8.280 nan 0.000 0.461 87 I N 3.709 124.374 120.570 0.158 0.000 2.420 87 I HA 0.378 4.548 4.170 0.000 0.000 0.282 87 I C -1.160 175.013 176.117 0.093 0.000 1.019 87 I CA -0.836 60.524 61.300 0.099 0.000 1.130 87 I CB 1.219 39.250 38.000 0.051 0.000 1.262 87 I HN 0.233 nan 8.210 nan 0.000 0.454 88 V N 5.396 125.362 119.914 0.085 0.000 2.370 88 V HA 0.200 4.320 4.120 0.000 0.000 0.279 88 V C -0.034 176.087 176.094 0.045 0.000 1.029 88 V CA -0.664 61.676 62.300 0.068 0.000 0.870 88 V CB 1.505 33.366 31.823 0.063 0.000 0.984 88 V HN 0.772 nan 8.190 nan 0.000 0.451 89 D N 4.672 125.093 120.400 0.036 0.000 2.447 89 D HA 0.135 4.775 4.640 0.000 0.000 0.265 89 D C 1.333 177.651 176.300 0.031 0.000 1.250 89 D CA -0.694 53.321 54.000 0.025 0.000 1.046 89 D CB 0.503 41.315 40.800 0.019 0.000 1.095 89 D HN 0.491 nan 8.370 nan 0.000 0.555 90 R N -0.645 119.873 120.500 0.029 0.000 2.249 90 R HA -0.078 4.262 4.340 0.000 0.000 0.230 90 R C 0.172 176.488 176.300 0.027 0.000 1.121 90 R CA 0.830 56.951 56.100 0.035 0.000 0.997 90 R CB -0.685 29.635 30.300 0.033 0.000 0.867 90 R HN 0.260 nan 8.270 nan 0.000 0.465 91 N N 1.146 119.859 118.700 0.022 0.000 2.314 91 N HA 0.004 4.744 4.740 0.000 0.000 0.200 91 N C -0.486 175.034 175.510 0.017 0.000 1.135 91 N CA 0.057 53.118 53.050 0.017 0.000 0.835 91 N CB 0.198 38.693 38.487 0.015 0.000 0.989 91 N HN 0.199 nan 8.380 nan 0.000 0.478 92 N N 1.043 119.756 118.700 0.021 0.000 2.725 92 N HA -0.189 4.551 4.740 0.000 0.000 0.249 92 N C -0.781 174.739 175.510 0.018 0.000 1.103 92 N CA 0.810 53.870 53.050 0.018 0.000 0.707 92 N CB -1.286 37.206 38.487 0.009 0.000 1.043 92 N HN 0.537 nan 8.380 nan 0.000 0.553 93 Q N 0.072 119.888 119.800 0.025 0.000 2.312 93 Q HA 0.320 4.660 4.340 0.000 0.000 0.263 93 Q C -0.435 175.594 176.000 0.049 0.000 0.995 93 Q CA -0.801 55.021 55.803 0.031 0.000 0.853 93 Q CB 1.679 30.432 28.738 0.026 0.000 1.300 93 Q HN 0.162 nan 8.270 nan 0.000 0.448 94 D N 1.381 121.824 120.400 0.072 0.000 2.443 94 D HA -0.032 4.608 4.640 0.000 0.000 0.239 94 D C 0.794 177.135 176.300 0.067 0.000 1.136 94 D CA 0.187 54.252 54.000 0.108 0.000 0.879 94 D CB 0.855 41.768 40.800 0.190 0.000 1.195 94 D HN 0.506 nan 8.370 nan 0.000 0.443 95 L N 2.668 123.923 121.223 0.053 0.000 2.265 95 L HA -0.107 4.233 4.340 0.000 0.000 0.215 95 L C 1.542 178.423 176.870 0.019 0.000 1.117 95 L CA 0.654 55.511 54.840 0.027 0.000 0.782 95 L CB -0.272 41.797 42.059 0.016 0.000 0.914 95 L HN 0.568 nan 8.230 nan 0.000 0.441 96 L N -0.314 120.922 121.223 0.021 0.000 2.741 96 L HA 0.101 4.441 4.340 0.000 0.000 0.237 96 L C 0.381 177.265 176.870 0.023 0.000 1.178 96 L CA -0.240 54.606 54.840 0.010 0.000 0.973 96 L CB 0.070 42.121 42.059 -0.013 0.000 1.255 96 L HN 0.128 nan 8.230 nan 0.000 0.498 97 K N -0.081 120.341 120.400 0.036 0.000 3.088 97 K HA -0.187 4.133 4.320 0.000 0.000 0.273 97 K C -0.015 176.615 176.600 0.051 0.000 1.111 97 K CA 0.849 57.158 56.287 0.038 0.000 0.803 97 K CB -1.843 30.671 32.500 0.023 0.000 1.226 97 K HN 0.441 nan 8.250 nan 0.000 0.485 98 R N 1.100 121.651 120.500 0.084 0.000 2.490 98 R HA 0.267 4.607 4.340 0.000 0.000 0.278 98 R C -1.955 174.413 176.300 0.113 0.000 1.069 98 R CA -1.696 54.471 56.100 0.112 0.000 1.080 98 R CB 0.354 30.757 30.300 0.172 0.000 1.030 98 R HN -0.068 nan 8.270 nan 0.000 0.491 99 P HA 0.033 nan 4.420 nan 0.000 0.271 99 P C -0.615 176.675 177.300 -0.018 0.000 1.216 99 P CA 0.060 63.176 63.100 0.026 0.000 0.776 99 P CB 0.564 32.272 31.700 0.014 0.000 0.881 100 L N 5.222 126.390 121.223 -0.090 0.000 2.315 100 L HA 0.268 4.608 4.340 0.000 0.000 0.283 100 L C -1.777 174.950 176.870 -0.240 0.000 1.089 100 L CA -1.864 52.830 54.840 -0.244 0.000 0.833 100 L CB 0.120 42.075 42.059 -0.172 0.000 1.170 100 L HN 0.211 nan 8.230 nan 0.000 0.442 101 P HA 0.092 nan 4.420 nan 0.000 0.268 101 P C -2.432 174.773 177.300 -0.158 0.000 1.208 101 P CA -0.845 62.132 63.100 -0.205 0.000 0.777 101 P CB -0.152 31.419 31.700 -0.214 0.000 0.875 102 P HA 0.122 nan 4.420 nan 0.000 0.271 102 P C 0.765 178.021 177.300 -0.073 0.000 1.216 102 P CA 0.542 63.598 63.100 -0.074 0.000 0.776 102 P CB 0.741 32.411 31.700 -0.049 0.000 0.881 103 G N 2.683 111.442 108.800 -0.068 0.000 2.493 103 G HA2 -0.254 3.706 3.960 0.000 0.000 0.206 103 G HA3 -0.254 3.706 3.960 0.000 0.000 0.206 103 G C 1.013 175.871 174.900 -0.071 0.000 1.109 103 G CA 0.142 45.205 45.100 -0.062 0.000 0.689 103 G HN 0.403 nan 8.290 nan 0.000 0.516 104 I N 1.599 122.109 120.570 -0.101 0.000 2.194 104 I HA -0.124 4.046 4.170 0.000 0.000 0.246 104 I C 2.727 178.804 176.117 -0.067 0.000 1.093 104 I CA 1.693 62.934 61.300 -0.099 0.000 1.355 104 I CB -0.884 37.008 38.000 -0.179 0.000 1.046 104 I HN 0.251 nan 8.210 nan 0.000 0.413 105 M N -0.303 119.257 119.600 -0.068 0.000 2.595 105 M HA 0.005 4.485 4.480 0.000 0.000 0.248 105 M C 2.183 178.458 176.300 -0.041 0.000 1.119 105 M CA 0.539 55.811 55.300 -0.047 0.000 1.079 105 M CB -0.839 31.734 32.600 -0.046 0.000 1.472 105 M HN 0.033 nan 8.290 nan 0.000 0.501 106 V N -0.208 119.678 119.914 -0.046 0.000 2.488 106 V HA -0.176 3.944 4.120 0.000 0.000 0.246 106 V C 2.216 178.282 176.094 -0.047 0.000 1.046 106 V CA 1.014 63.287 62.300 -0.045 0.000 1.053 106 V CB -0.547 31.246 31.823 -0.050 0.000 0.679 106 V HN 0.324 nan 8.190 nan 0.000 0.458 107 L N 0.622 121.815 121.223 -0.050 0.000 2.127 107 L HA 0.195 4.535 4.340 0.000 0.000 0.203 107 L C 2.461 179.312 176.870 -0.032 0.000 1.080 107 L CA 2.017 56.825 54.840 -0.054 0.000 0.768 107 L CB -0.858 41.164 42.059 -0.062 0.000 0.924 107 L HN 0.178 nan 8.230 nan 0.000 0.444 108 A N 0.513 123.323 122.820 -0.017 0.000 1.892 108 A HA -0.140 4.180 4.320 0.000 0.000 0.218 108 A C -0.028 177.562 177.584 0.011 0.000 1.188 108 A CA 2.134 54.175 52.037 0.008 0.000 0.631 108 A CB -2.156 16.850 19.000 0.010 0.000 0.822 108 A HN 0.434 nan 8.150 nan 0.000 0.447 109 P HA -0.121 nan 4.420 nan 0.000 0.223 109 P C 1.231 178.527 177.300 -0.006 0.000 1.144 109 P CA 1.112 64.211 63.100 -0.003 0.000 0.783 109 P CB -0.091 31.602 31.700 -0.011 0.000 0.771 110 R N -1.159 119.332 120.500 -0.014 0.000 2.161 110 R HA 0.105 4.445 4.340 0.000 0.000 0.213 110 R C 0.658 176.958 176.300 0.000 0.000 1.055 110 R CA 0.198 56.287 56.100 -0.018 0.000 0.996 110 R CB -0.452 29.822 30.300 -0.043 0.000 0.901 110 R HN 0.226 nan 8.270 nan 0.000 0.456 111 L N 1.620 122.848 121.223 0.009 0.000 2.369 111 L HA 0.151 4.491 4.340 0.000 0.000 0.279 111 L C 0.033 176.879 176.870 -0.040 0.000 1.108 111 L CA 0.309 55.169 54.840 0.033 0.000 0.852 111 L CB 1.020 43.133 42.059 0.090 0.000 1.169 111 L HN -0.036 nan 8.230 nan 0.000 0.452 112 T N 0.826 115.297 114.554 -0.138 0.000 2.864 112 T HA 0.415 4.765 4.350 0.000 0.000 0.299 112 T C 0.894 175.270 174.700 -0.540 0.000 1.166 112 T CA 0.107 62.006 62.100 -0.335 0.000 1.007 112 T CB 2.005 70.809 68.868 -0.106 0.000 1.219 112 T HN 0.582 nan 8.240 nan 0.000 0.506 113 A N 1.296 123.750 122.820 -0.610 0.000 1.892 113 A HA -0.111 4.209 4.320 0.000 0.000 0.218 113 A C 1.991 179.458 177.584 -0.195 0.000 1.188 113 A CA 1.790 53.635 52.037 -0.319 0.000 0.631 113 A CB -0.450 18.460 19.000 -0.150 0.000 0.822 113 A HN 0.764 nan 8.150 nan 0.000 0.447 114 K N -1.639 118.612 120.400 -0.247 0.000 2.217 114 K HA -0.046 4.274 4.320 0.000 0.000 0.202 114 K C -0.273 175.977 176.600 -0.583 0.000 1.051 114 K CA 1.017 57.065 56.287 -0.398 0.000 0.952 114 K CB -0.041 32.169 32.500 -0.483 0.000 0.736 114 K HN 0.736 nan 8.250 nan 0.000 0.453 115 H N -0.576 118.471 119.070 -0.039 0.000 2.429 115 H HA 0.114 4.670 4.556 0.000 0.000 0.231 115 H C -2.095 173.238 175.328 0.009 0.000 1.416 115 H CA -1.483 54.564 56.048 -0.001 0.000 1.443 115 H CB 1.121 30.878 29.762 -0.009 0.000 1.591 115 H HN 0.037 nan 8.280 nan 0.000 0.507 116 P HA -0.154 nan 4.420 nan 0.000 0.229 116 P C -0.229 177.207 177.300 0.226 0.000 1.160 116 P CA 0.932 64.124 63.100 0.153 0.000 0.777 116 P CB 0.500 32.304 31.700 0.174 0.000 0.814 117 Y N 0.483 120.845 120.300 0.102 0.000 2.446 117 Y HA 0.665 5.215 4.550 0.000 0.000 0.345 117 Y C -1.033 174.919 175.900 0.087 0.000 0.984 117 Y CA -0.898 57.262 58.100 0.100 0.000 1.058 117 Y CB 1.577 40.096 38.460 0.099 0.000 1.220 117 Y HN -0.283 nan 8.280 nan 0.000 0.455 118 D N 2.772 122.640 120.400 -0.887 0.000 2.653 118 D HA 0.307 4.947 4.640 0.000 0.000 0.258 118 D C -2.088 173.778 176.300 -0.724 0.000 1.252 118 D CA -0.710 52.884 54.000 -0.677 0.000 0.777 118 D CB 1.705 42.342 40.800 -0.271 0.000 1.339 118 D HN 0.583 nan 8.370 nan 0.000 0.422 119 K N 1.477 121.619 120.400 -0.430 0.000 2.468 119 K HA 0.729 5.049 4.320 0.000 0.000 0.252 119 K C -2.063 174.373 176.600 -0.274 0.000 0.932 119 K CA -0.791 55.271 56.287 -0.375 0.000 0.794 119 K CB 2.118 34.457 32.500 -0.269 0.000 1.241 119 K HN 0.230 nan 8.250 nan 0.000 0.428 120 V N 3.366 123.108 119.914 -0.288 0.000 2.841 120 V HA 0.325 4.445 4.120 0.000 0.000 0.310 120 V C -1.410 174.575 176.094 -0.181 0.000 1.090 120 V CA -0.638 61.548 62.300 -0.189 0.000 0.930 120 V CB 2.367 34.108 31.823 -0.136 0.000 1.014 120 V HN 0.860 nan 8.190 nan 0.000 0.425 121 Q N 3.439 123.166 119.800 -0.122 0.000 2.296 121 Q HA 0.456 4.797 4.340 0.000 0.000 0.257 121 Q C -1.406 174.558 176.000 -0.061 0.000 0.942 121 Q CA -0.185 55.567 55.803 -0.085 0.000 0.939 121 Q CB 1.730 30.433 28.738 -0.059 0.000 1.198 121 Q HN 0.742 nan 8.270 nan 0.000 0.429 122 D N 1.454 121.825 120.400 -0.047 0.000 2.890 122 D HA 0.209 4.849 4.640 0.000 0.000 0.233 122 D C -0.994 175.295 176.300 -0.017 0.000 1.306 122 D CA -0.472 53.507 54.000 -0.034 0.000 0.929 122 D CB 0.742 41.517 40.800 -0.042 0.000 1.512 122 D HN 0.460 nan 8.370 nan 0.000 0.568 123 R N 3.188 123.681 120.500 -0.012 0.000 3.333 123 R HA -0.253 4.087 4.340 0.000 0.000 0.256 123 R C -0.290 176.016 176.300 0.010 0.000 1.010 123 R CA 0.772 56.871 56.100 -0.002 0.000 0.680 123 R CB -2.152 28.146 30.300 -0.003 0.000 1.102 123 R HN 0.818 nan 8.270 nan 0.000 0.440 124 N N -1.672 117.034 118.700 0.009 0.000 2.714 124 N HA -0.255 4.485 4.740 0.000 0.000 0.250 124 N C -0.549 174.982 175.510 0.036 0.000 1.117 124 N CA 1.708 54.771 53.050 0.021 0.000 0.719 124 N CB -0.454 38.049 38.487 0.027 0.000 1.081 124 N HN 0.527 nan 8.380 nan 0.000 0.557 125 R N 0.123 120.640 120.500 0.029 0.000 2.892 125 R HA 0.534 4.874 4.340 0.000 0.000 0.265 125 R C -0.473 175.834 176.300 0.012 0.000 1.025 125 R CA -0.867 55.262 56.100 0.048 0.000 0.982 125 R CB 1.605 31.942 30.300 0.061 0.000 1.185 125 R HN -0.019 nan 8.270 nan 0.000 0.484 126 K N 1.808 122.224 120.400 0.027 0.000 2.274 126 K HA 0.411 4.731 4.320 0.000 0.000 0.262 126 K C -1.123 175.407 176.600 -0.116 0.000 0.961 126 K CA -0.660 55.571 56.287 -0.093 0.000 0.833 126 K CB 1.502 33.974 32.500 -0.047 0.000 1.102 126 K HN 0.153 nan 8.250 nan 0.000 0.436 127 L N 3.505 124.564 121.223 -0.272 0.000 2.322 127 L HA 0.459 4.799 4.340 0.000 0.000 0.281 127 L C -1.095 175.552 176.870 -0.372 0.000 1.014 127 L CA -0.630 54.115 54.840 -0.157 0.000 0.815 127 L CB 0.744 42.756 42.059 -0.078 0.000 1.247 127 L HN 0.458 nan 8.230 nan 0.000 0.421 128 Y N 0.829 121.152 120.300 0.039 0.000 2.446 128 Y HA 0.827 5.377 4.550 0.000 0.000 0.345 128 Y C 0.548 176.465 175.900 0.030 0.000 0.984 128 Y CA -1.055 57.059 58.100 0.024 0.000 1.058 128 Y CB 2.418 40.961 38.460 0.138 0.000 1.220 128 Y HN 0.562 nan 8.280 nan 0.000 0.455 129 G N 1.635 110.476 108.800 0.069 0.000 2.696 129 G HA2 0.674 4.634 3.960 0.000 0.000 0.295 129 G HA3 0.674 4.634 3.960 0.000 0.000 0.295 129 G C -2.075 172.904 174.900 0.133 0.000 1.398 129 G CA -1.038 44.113 45.100 0.084 0.000 0.920 129 G HN 0.496 nan 8.290 nan 0.000 0.492 130 R N 0.215 120.823 120.500 0.180 0.000 2.522 130 R HA 0.352 4.692 4.340 0.000 0.000 0.283 130 R C -1.379 175.026 176.300 0.174 0.000 1.074 130 R CA -0.798 55.435 56.100 0.221 0.000 0.925 130 R CB 0.763 31.211 30.300 0.247 0.000 1.205 130 R HN 0.682 nan 8.270 nan 0.000 0.436 131 H N 6.509 125.628 119.070 0.083 0.000 2.620 131 H HA 0.481 5.037 4.556 -0.000 0.000 0.313 131 H C -0.497 174.857 175.328 0.042 0.000 1.075 131 H CA -0.049 56.031 56.048 0.054 0.000 1.397 131 H CB 0.615 30.405 29.762 0.046 0.000 1.446 131 H HN 0.655 nan 8.280 nan 0.000 0.493 132 I N 1.430 121.788 120.570 -0.354 0.000 3.074 132 I HA 0.436 4.606 4.170 0.000 0.000 0.310 132 I C -1.117 174.783 176.117 -0.360 0.000 1.153 132 I CA -0.943 60.214 61.300 -0.238 0.000 0.993 132 I CB 2.595 40.530 38.000 -0.108 0.000 1.237 132 I HN 0.330 nan 8.210 nan 0.000 0.443 133 T N 4.620 119.064 114.554 -0.183 0.000 2.779 133 T HA 0.581 4.931 4.350 0.000 0.000 0.280 133 T C 0.111 174.764 174.700 -0.079 0.000 0.987 133 T CA -0.497 61.526 62.100 -0.129 0.000 0.966 133 T CB 1.385 70.218 68.868 -0.058 0.000 0.933 133 T HN 0.375 nan 8.240 nan 0.000 0.442 134 L N 2.813 123.994 121.223 -0.069 0.000 2.479 134 L HA 0.283 4.623 4.340 0.000 0.000 0.248 134 L C 1.856 178.705 176.870 -0.034 0.000 1.205 134 L CA -0.804 54.007 54.840 -0.048 0.000 0.817 134 L CB 0.226 42.259 42.059 -0.042 0.000 1.162 134 L HN 0.695 nan 8.230 nan 0.000 0.486 135 N N -1.293 117.390 118.700 -0.028 0.000 2.512 135 N HA -0.175 4.565 4.740 0.000 0.000 0.183 135 N C 0.901 176.401 175.510 -0.017 0.000 1.073 135 N CA 0.720 53.757 53.050 -0.021 0.000 0.911 135 N CB -0.330 38.144 38.487 -0.020 0.000 0.964 135 N HN 0.467 nan 8.380 nan 0.000 0.447 136 D N 0.213 120.602 120.400 -0.018 0.000 2.228 136 D HA -0.064 4.576 4.640 0.000 0.000 0.203 136 D C 1.577 177.870 176.300 -0.011 0.000 0.988 136 D CA 1.827 55.819 54.000 -0.014 0.000 0.864 136 D CB -0.585 40.206 40.800 -0.016 0.000 0.928 136 D HN 0.571 nan 8.370 nan 0.000 0.469 137 G N 0.118 108.910 108.800 -0.014 0.000 2.176 137 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 137 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 137 G C 0.369 175.262 174.900 -0.010 0.000 0.979 137 G CA 0.096 45.191 45.100 -0.009 0.000 0.641 137 G HN 0.368 nan 8.290 nan 0.000 0.530 138 N N 1.168 119.857 118.700 -0.018 0.000 2.430 138 N HA 0.421 5.161 4.740 0.000 0.000 0.265 138 N C -0.188 175.295 175.510 -0.046 0.000 1.100 138 N CA 0.283 53.321 53.050 -0.021 0.000 0.961 138 N CB 0.711 39.186 38.487 -0.020 0.000 1.075 138 N HN 0.205 nan 8.380 nan 0.000 0.478 139 S N 1.624 117.296 115.700 -0.046 0.000 2.525 139 S HA 0.447 4.917 4.470 0.000 0.000 0.278 139 S C 0.132 174.668 174.600 -0.106 0.000 1.234 139 S CA -0.756 57.371 58.200 -0.123 0.000 1.058 139 S CB 1.230 64.404 63.200 -0.043 0.000 0.983 139 S HN 0.444 nan 8.310 nan 0.000 0.495 140 V N 0.752 120.562 119.914 -0.173 0.000 3.130 140 V HA 0.706 4.826 4.120 0.000 0.000 0.310 140 V C -1.412 174.633 176.094 -0.080 0.000 1.158 140 V CA -1.203 61.050 62.300 -0.078 0.000 1.029 140 V CB 1.922 33.719 31.823 -0.044 0.000 1.057 140 V HN 0.731 nan 8.190 nan 0.000 0.436 141 K N 1.857 122.264 120.400 0.012 0.000 2.483 141 K HA 0.685 5.005 4.320 0.000 0.000 0.256 141 K C -1.233 175.410 176.600 0.072 0.000 0.961 141 K CA -0.621 55.701 56.287 0.059 0.000 0.873 141 K CB 2.126 34.683 32.500 0.095 0.000 1.107 141 K HN 0.625 nan 8.250 nan 0.000 0.432 142 V N 3.876 123.836 119.914 0.077 0.000 2.488 142 V HA 0.234 4.354 4.120 0.000 0.000 0.277 142 V C -0.108 176.068 176.094 0.137 0.000 1.046 142 V CA -0.560 61.799 62.300 0.100 0.000 0.986 142 V CB 1.182 33.054 31.823 0.082 0.000 0.989 142 V HN 0.420 nan 8.190 nan 0.000 0.475 143 V N 4.286 124.301 119.914 0.168 0.000 2.638 143 V HA 0.610 4.730 4.120 0.000 0.000 0.306 143 V C 0.053 176.297 176.094 0.249 0.000 1.052 143 V CA -0.510 61.902 62.300 0.187 0.000 0.885 143 V CB 2.412 34.323 31.823 0.146 0.000 0.999 143 V HN 0.987 nan 8.190 nan 0.000 0.424 144 T N 2.627 117.344 114.554 0.271 0.000 2.912 144 T HA 0.892 5.242 4.350 0.000 0.000 0.288 144 T C -0.723 174.183 174.700 0.344 0.000 1.030 144 T CA -0.700 61.591 62.100 0.318 0.000 1.020 144 T CB 1.917 70.954 68.868 0.281 0.000 1.056 144 T HN 0.482 nan 8.240 nan 0.000 0.480 145 I N 1.321 122.123 120.570 0.387 0.000 2.619 145 I HA 0.473 4.643 4.170 0.000 0.000 0.292 145 I C 0.513 176.905 176.117 0.457 0.000 1.100 145 I CA -1.174 60.334 61.300 0.347 0.000 1.043 145 I CB 2.343 40.512 38.000 0.282 0.000 1.239 145 I HN 0.897 nan 8.210 nan 0.000 0.420 146 S N 4.180 120.090 115.700 0.351 0.000 2.640 146 S HA 0.731 5.201 4.470 0.000 0.000 0.262 146 S C 0.422 175.283 174.600 0.436 0.000 1.232 146 S CA -0.353 58.040 58.200 0.321 0.000 0.988 146 S CB 1.207 64.533 63.200 0.210 0.000 1.034 146 S HN 0.845 nan 8.310 nan 0.000 0.569 152 G N 2.151 110.980 108.800 0.047 0.000 2.945 152 G HA2 0.455 4.415 3.960 0.000 0.000 0.156 152 G HA3 0.455 4.415 3.960 0.000 0.000 0.156 152 G C -1.730 173.187 174.900 0.028 0.000 1.375 152 G CA -0.425 44.694 45.100 0.033 0.000 1.039 152 G HN 0.334 nan 8.290 nan 0.000 0.586 153 P HA 0.085 nan 4.420 nan 0.000 0.220 153 P C 0.707 178.004 177.300 -0.005 0.000 1.154 153 P CA 0.914 64.020 63.100 0.011 0.000 0.830 153 P CB 0.309 32.012 31.700 0.006 0.000 0.803 154 D N -0.237 120.147 120.400 -0.028 0.000 2.170 154 D HA -0.204 4.436 4.640 0.000 0.000 0.193 154 D C 2.187 178.429 176.300 -0.096 0.000 1.004 154 D CA 1.172 55.134 54.000 -0.064 0.000 0.860 154 D CB -0.321 40.430 40.800 -0.081 0.000 0.931 154 D HN -0.050 nan 8.370 nan 0.000 0.448 155 R N 0.410 120.864 120.500 -0.077 0.000 2.066 155 R HA -0.085 4.255 4.340 0.000 0.000 0.232 155 R C 1.649 177.978 176.300 0.049 0.000 1.131 155 R CA 0.996 57.032 56.100 -0.106 0.000 0.955 155 R CB -0.672 29.622 30.300 -0.010 0.000 0.851 155 R HN 0.256 nan 8.270 nan 0.000 0.432 156 D N 0.612 121.092 120.400 0.133 0.000 2.116 156 D HA -0.164 4.476 4.640 0.000 0.000 0.193 156 D C 2.000 178.386 176.300 0.144 0.000 0.998 156 D CA 1.139 55.247 54.000 0.181 0.000 0.836 156 D CB -0.260 40.593 40.800 0.090 0.000 0.951 156 D HN 0.233 nan 8.370 nan 0.000 0.449 157 I N 0.707 121.310 120.570 0.056 0.000 2.179 157 I HA -0.237 3.933 4.170 0.000 0.000 0.242 157 I C 2.230 178.364 176.117 0.028 0.000 1.088 157 I CA 0.568 61.889 61.300 0.035 0.000 1.357 157 I CB -0.133 37.866 38.000 -0.003 0.000 1.051 157 I HN 0.017 nan 8.210 nan 0.000 0.409 158 I N -0.400 120.124 120.570 -0.076 0.000 2.361 158 I HA -0.278 3.892 4.170 0.000 0.000 0.251 158 I C 2.313 178.416 176.117 -0.024 0.000 1.133 158 I CA 1.805 62.989 61.300 -0.193 0.000 1.413 158 I CB -1.095 36.538 38.000 -0.611 0.000 1.073 158 I HN 0.401 nan 8.210 nan 0.000 0.424 159 W N 1.351 122.663 121.300 0.021 0.000 2.379 159 W HA -0.222 4.438 4.660 -0.000 0.000 0.307 159 W C 2.725 179.356 176.519 0.188 0.000 1.200 159 W CA 1.070 58.518 57.345 0.172 0.000 1.297 159 W CB -0.227 29.272 29.460 0.065 0.000 1.140 159 W HN 0.062 nan 8.180 nan 0.000 0.507 160 E N 0.490 120.896 120.200 0.343 0.000 2.058 160 E HA -0.251 4.099 4.350 0.000 0.000 0.194 160 E C 1.973 178.696 176.600 0.206 0.000 0.997 160 E CA 2.113 58.643 56.400 0.217 0.000 0.801 160 E CB -0.633 29.145 29.700 0.131 0.000 0.746 160 E HN 0.189 nan 8.360 nan 0.000 0.450 161 M N -0.753 118.966 119.600 0.198 0.000 2.149 161 M HA -0.112 4.368 4.480 0.000 0.000 0.261 161 M C 2.076 178.531 176.300 0.259 0.000 1.064 161 M CA 1.391 56.803 55.300 0.186 0.000 1.102 161 M CB -0.470 32.220 32.600 0.150 0.000 1.369 161 M HN 0.151 nan 8.290 nan 0.000 0.408 162 F N 1.640 121.700 119.950 0.184 0.000 2.098 162 F HA -0.049 4.478 4.527 0.000 0.000 0.294 162 F C 1.963 177.871 175.800 0.180 0.000 1.107 162 F CA 1.278 59.397 58.000 0.199 0.000 1.234 162 F CB -0.500 38.671 39.000 0.285 0.000 1.002 162 F HN -0.079 nan 8.300 nan 0.000 0.472 163 L N 0.067 121.367 121.223 0.128 0.000 2.189 163 L HA -0.226 4.114 4.340 0.000 0.000 0.214 163 L C 2.310 179.157 176.870 -0.039 0.000 1.097 163 L CA 1.582 56.420 54.840 -0.003 0.000 0.764 163 L CB -0.694 41.443 42.059 0.130 0.000 0.900 163 L HN 0.264 nan 8.230 nan 0.000 0.436 164 E N -0.187 120.038 120.200 0.041 0.000 2.051 164 E HA -0.146 4.204 4.350 0.000 0.000 0.189 164 E C 1.829 178.479 176.600 0.083 0.000 0.979 164 E CA 0.749 57.203 56.400 0.089 0.000 0.803 164 E CB -0.051 29.741 29.700 0.154 0.000 0.761 164 E HN 0.412 nan 8.360 nan 0.000 0.451 165 N N 1.008 119.740 118.700 0.053 0.000 2.247 165 N HA -0.158 4.583 4.740 0.000 0.000 0.189 165 N C 1.461 176.916 175.510 -0.092 0.000 1.009 165 N CA 0.781 53.842 53.050 0.018 0.000 0.872 165 N CB -0.127 38.381 38.487 0.035 0.000 0.980 165 N HN 0.127 nan 8.380 nan 0.000 0.436 166 L N -0.069 121.027 121.223 -0.212 0.000 2.622 166 L HA -0.057 4.283 4.340 0.000 0.000 0.233 166 L C 0.937 177.715 176.870 -0.154 0.000 1.156 166 L CA 0.553 55.255 54.840 -0.231 0.000 0.866 166 L CB -0.012 41.850 42.059 -0.328 0.000 0.980 166 L HN 0.171 nan 8.230 nan 0.000 0.448 167 E N -2.287 117.808 120.200 -0.175 0.000 2.307 167 E HA 0.108 4.458 4.350 0.000 0.000 0.192 167 E C 0.557 177.071 176.600 -0.143 0.000 0.967 167 E CA -0.083 56.189 56.400 -0.213 0.000 1.042 167 E CB -0.178 29.295 29.700 -0.380 0.000 1.126 167 E HN 0.284 nan 8.360 nan 0.000 0.484 168 H N 0.000 119.061 119.070 -0.014 0.000 2.539 168 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 168 H CA 0.000 56.045 56.048 -0.006 0.000 1.023 168 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 168 H HN 0.000 nan 8.280 nan 0.000 0.496