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 2ec9_1_U DATA FIRST_RESID 91 DATA SEQUENCE EPLYENSPEF TPYLETNLGQ PTIQSFEQVG TKVNVTVEDE RTLVRRNNTF DATA SEQUENCE LSLRDVFGKD LIYTLYYWXX XXSGKKTAKT NTNEFLIDVD KGENYcFSVQ DATA SEQUENCE AVIPSRTVNR KSTDSPVEcM 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 91 E HA 0.000 nan 4.350 nan 0.000 0.291 91 E C 0.000 176.652 176.600 0.087 0.000 1.382 91 E CA 0.000 56.435 56.400 0.058 0.000 0.976 91 E CB 0.000 29.746 29.700 0.077 0.000 0.812 92 P HA 0.272 nan 4.420 nan 0.000 0.273 92 P C -0.714 176.696 177.300 0.184 0.000 1.250 92 P CA -0.567 62.595 63.100 0.103 0.000 0.793 92 P CB 0.575 32.320 31.700 0.076 0.000 1.011 93 L N 1.123 122.421 121.223 0.124 0.000 2.397 93 L HA 0.278 4.618 4.340 -0.000 0.000 0.271 93 L C 0.365 177.341 176.870 0.176 0.000 1.148 93 L CA 0.184 55.078 54.840 0.090 0.000 0.825 93 L CB -0.503 41.570 42.059 0.023 0.000 1.117 93 L HN 0.498 nan 8.230 nan 0.000 0.456 94 Y N -0.334 119.968 120.300 0.003 0.000 2.705 94 Y HA 0.848 5.398 4.550 -0.000 0.000 0.332 94 Y C -1.012 174.890 175.900 0.004 0.000 1.221 94 Y CA -1.481 56.621 58.100 0.004 0.000 1.059 94 Y CB 1.579 40.042 38.460 0.004 0.000 1.298 94 Y HN 0.490 nan 8.280 nan 0.000 0.459 95 E N 1.087 121.359 120.200 0.120 0.000 2.308 95 E HA 0.420 4.770 4.350 -0.000 0.000 0.275 95 E C -1.930 174.756 176.600 0.145 0.000 0.890 95 E CA -0.678 55.735 56.400 0.022 0.000 0.754 95 E CB 1.350 31.051 29.700 0.002 0.000 1.207 95 E HN 0.666 nan 8.360 nan 0.000 0.426 96 N N 1.301 120.070 118.700 0.114 0.000 2.524 96 N HA 0.315 5.055 4.740 -0.000 0.000 0.283 96 N C -0.539 175.014 175.510 0.072 0.000 1.142 96 N CA -0.241 52.884 53.050 0.124 0.000 0.984 96 N CB 1.444 40.004 38.487 0.122 0.000 1.155 96 N HN 0.592 nan 8.380 nan 0.000 0.467 97 S N 0.636 116.376 115.700 0.067 0.000 2.713 97 S HA 0.606 5.076 4.470 -0.000 0.000 0.283 97 S C -2.195 172.441 174.600 0.060 0.000 1.161 97 S CA -0.936 57.294 58.200 0.051 0.000 0.999 97 S CB 0.788 64.011 63.200 0.037 0.000 1.039 97 S HN 0.386 nan 8.310 nan 0.000 0.548 98 P HA 0.287 nan 4.420 nan 0.000 0.274 98 P C -0.613 176.752 177.300 0.108 0.000 1.246 98 P CA -0.471 62.675 63.100 0.077 0.000 0.795 98 P CB 0.304 32.050 31.700 0.077 0.000 1.006 99 E N -0.242 120.023 120.200 0.108 0.000 2.390 99 E HA 0.265 4.614 4.350 -0.000 0.000 0.261 99 E C -0.922 175.803 176.600 0.209 0.000 1.076 99 E CA 0.066 56.543 56.400 0.128 0.000 0.905 99 E CB 0.326 30.075 29.700 0.081 0.000 0.984 99 E HN 0.334 nan 8.360 nan 0.000 0.427 100 F N 1.071 121.042 119.950 0.034 0.000 2.562 100 F HA 0.245 4.772 4.527 -0.000 0.000 0.319 100 F C -1.019 174.809 175.800 0.046 0.000 1.154 100 F CA -0.474 57.550 58.000 0.039 0.000 0.931 100 F CB 1.731 40.753 39.000 0.037 0.000 1.198 100 F HN 0.144 nan 8.300 nan 0.000 0.444 101 T N 8.271 122.479 114.554 -0.576 0.000 2.963 101 T HA 0.242 4.591 4.350 -0.000 0.000 0.343 101 T C -2.043 172.252 174.700 -0.675 0.000 1.146 101 T CA -1.266 60.583 62.100 -0.420 0.000 1.016 101 T CB 1.254 70.016 68.868 -0.177 0.000 1.046 101 T HN 0.330 nan 8.240 nan 0.000 0.496 102 P HA -0.244 nan 4.420 nan 0.000 0.216 102 P C 1.154 178.407 177.300 -0.080 0.000 1.167 102 P CA 1.144 64.038 63.100 -0.343 0.000 0.933 102 P CB -0.002 31.719 31.700 0.035 0.000 0.793 103 Y N -0.265 119.969 120.300 -0.110 0.000 2.241 103 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 103 Y C 1.980 177.949 175.900 0.115 0.000 1.166 103 Y CA 1.553 59.642 58.100 -0.017 0.000 1.203 103 Y CB -0.694 37.713 38.460 -0.088 0.000 0.977 103 Y HN -0.132 nan 8.280 nan 0.000 0.529 104 L N -1.337 119.941 121.223 0.093 0.000 2.463 104 L HA 0.059 4.399 4.340 -0.000 0.000 0.219 104 L C 1.598 178.441 176.870 -0.044 0.000 1.088 104 L CA 0.620 55.479 54.840 0.033 0.000 0.849 104 L CB -0.087 41.991 42.059 0.032 0.000 1.012 104 L HN 0.131 nan 8.230 nan 0.000 0.468 105 E N -1.123 119.001 120.200 -0.126 0.000 2.399 105 E HA 0.036 4.386 4.350 -0.000 0.000 0.205 105 E C 0.715 177.352 176.600 0.062 0.000 0.906 105 E CA -0.082 56.277 56.400 -0.068 0.000 0.998 105 E CB 0.565 30.179 29.700 -0.143 0.000 1.002 105 E HN 0.062 nan 8.360 nan 0.000 0.501 106 T N 2.027 116.633 114.554 0.087 0.000 2.933 106 T HA -0.020 4.330 4.350 -0.000 0.000 0.306 106 T C 0.247 175.013 174.700 0.110 0.000 1.045 106 T CA -0.120 62.101 62.100 0.202 0.000 1.143 106 T CB 0.103 69.103 68.868 0.219 0.000 1.003 106 T HN -0.011 nan 8.240 nan 0.000 0.540 107 N N 3.969 122.730 118.700 0.103 0.000 2.482 107 N HA 0.176 4.916 4.740 -0.000 0.000 0.260 107 N C -0.201 175.327 175.510 0.030 0.000 1.236 107 N CA -0.135 52.944 53.050 0.049 0.000 0.938 107 N CB 0.562 39.079 38.487 0.050 0.000 1.128 107 N HN 0.557 nan 8.380 nan 0.000 0.448 108 L N 1.009 122.224 121.223 -0.013 0.000 2.292 108 L HA 0.348 4.688 4.340 -0.000 0.000 0.284 108 L C 1.461 178.343 176.870 0.019 0.000 1.065 108 L CA -0.722 54.102 54.840 -0.028 0.000 0.806 108 L CB 0.855 42.851 42.059 -0.105 0.000 1.175 108 L HN 0.471 nan 8.230 nan 0.000 0.431 109 G N 1.757 110.584 108.800 0.044 0.000 2.606 109 G HA2 0.103 4.062 3.960 -0.000 0.000 0.252 109 G HA3 0.103 4.062 3.960 -0.000 0.000 0.252 109 G C -0.445 174.497 174.900 0.069 0.000 1.206 109 G CA -0.393 44.739 45.100 0.053 0.000 0.861 109 G HN 0.675 nan 8.290 nan 0.000 0.561 110 Q N 0.859 120.696 119.800 0.062 0.000 2.289 110 Q HA 0.189 4.529 4.340 -0.000 0.000 0.273 110 Q C -1.952 174.099 176.000 0.085 0.000 1.029 110 Q CA -1.209 54.638 55.803 0.073 0.000 0.896 110 Q CB 0.943 29.715 28.738 0.056 0.000 1.182 110 Q HN 0.310 nan 8.270 nan 0.000 0.385 111 P HA 0.237 nan 4.420 nan 0.000 0.281 111 P C -1.187 176.147 177.300 0.058 0.000 1.281 111 P CA -0.358 62.800 63.100 0.097 0.000 0.811 111 P CB 1.469 33.259 31.700 0.149 0.000 1.154 112 T N -2.360 112.208 114.554 0.024 0.000 2.916 112 T HA 0.531 4.880 4.350 -0.000 0.000 0.298 112 T C -0.098 174.606 174.700 0.006 0.000 1.031 112 T CA -0.793 61.322 62.100 0.026 0.000 0.993 112 T CB 0.322 69.207 68.868 0.029 0.000 1.045 112 T HN 0.172 nan 8.240 nan 0.000 0.454 113 I N 3.796 124.382 120.570 0.027 0.000 2.436 113 I HA 0.135 4.305 4.170 -0.000 0.000 0.289 113 I C 1.912 178.058 176.117 0.048 0.000 1.083 113 I CA -0.330 60.986 61.300 0.027 0.000 1.372 113 I CB 1.091 39.121 38.000 0.050 0.000 1.408 113 I HN 0.861 nan 8.210 nan 0.000 0.516 114 Q N 5.195 125.008 119.800 0.021 0.000 2.049 114 Q HA -0.086 4.253 4.340 -0.000 0.000 0.198 114 Q C 0.401 176.429 176.000 0.048 0.000 0.971 114 Q CA 1.304 57.121 55.803 0.022 0.000 0.833 114 Q CB 0.400 29.133 28.738 -0.008 0.000 0.896 114 Q HN 0.872 nan 8.270 nan 0.000 0.434 115 S N -1.785 113.955 115.700 0.067 0.000 2.655 115 S HA 0.567 5.037 4.470 -0.000 0.000 0.266 115 S C -1.380 173.318 174.600 0.164 0.000 1.149 115 S CA -0.743 57.504 58.200 0.078 0.000 0.818 115 S CB 1.091 64.266 63.200 -0.042 0.000 1.130 115 S HN 0.438 nan 8.310 nan 0.000 0.476 116 F N -0.859 119.047 119.950 -0.073 0.000 2.639 116 F HA 0.847 5.373 4.527 -0.000 0.000 0.320 116 F C -1.185 174.576 175.800 -0.064 0.000 1.128 116 F CA -0.682 57.246 58.000 -0.119 0.000 1.037 116 F CB 0.743 39.645 39.000 -0.164 0.000 1.288 116 F HN 1.015 nan 8.300 nan 0.000 0.463 117 E N 2.086 122.247 120.200 -0.065 0.000 2.429 117 E HA 0.559 4.909 4.350 -0.000 0.000 0.276 117 E C -1.824 174.766 176.600 -0.016 0.000 0.953 117 E CA -1.293 55.047 56.400 -0.099 0.000 0.787 117 E CB 2.478 32.104 29.700 -0.122 0.000 1.307 117 E HN 0.740 nan 8.360 nan 0.000 0.458 118 Q N 0.538 120.332 119.800 -0.010 0.000 2.256 118 Q HA 0.443 4.783 4.340 -0.000 0.000 0.257 118 Q C -0.506 175.484 176.000 -0.016 0.000 0.936 118 Q CA -1.025 54.779 55.803 0.001 0.000 0.903 118 Q CB 2.489 31.243 28.738 0.028 0.000 1.263 118 Q HN 0.521 nan 8.270 nan 0.000 0.440 119 V N -0.777 119.125 119.914 -0.020 0.000 2.361 119 V HA 0.699 4.818 4.120 -0.000 0.000 0.252 119 V C 0.447 176.533 176.094 -0.014 0.000 0.986 119 V CA 0.293 62.581 62.300 -0.021 0.000 1.033 119 V CB -0.182 31.624 31.823 -0.028 0.000 1.282 119 V HN 1.052 nan 8.190 nan 0.000 0.514 120 G N 2.743 111.539 108.800 -0.006 0.000 2.833 120 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 120 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 120 G C 0.803 175.706 174.900 0.005 0.000 1.412 120 G CA 0.792 45.893 45.100 0.000 0.000 0.986 120 G HN 1.356 nan 8.290 nan 0.000 0.556 121 T N 1.639 116.194 114.554 0.002 0.000 3.069 121 T HA 0.433 4.783 4.350 -0.000 0.000 0.252 121 T C 0.702 175.393 174.700 -0.015 0.000 1.053 121 T CA 1.401 63.504 62.100 0.005 0.000 0.964 121 T CB -0.303 68.573 68.868 0.013 0.000 1.005 121 T HN 0.508 nan 8.240 nan 0.000 0.532 122 K N 0.474 120.857 120.400 -0.029 0.000 2.281 122 K HA 0.730 5.050 4.320 -0.000 0.000 0.242 122 K C -1.361 175.197 176.600 -0.069 0.000 0.971 122 K CA -0.923 55.329 56.287 -0.059 0.000 0.834 122 K CB 2.666 35.135 32.500 -0.053 0.000 1.181 122 K HN -0.099 nan 8.250 nan 0.000 0.435 123 V N 1.489 121.333 119.914 -0.116 0.000 2.656 123 V HA 0.261 4.381 4.120 -0.000 0.000 0.307 123 V C -0.903 175.098 176.094 -0.155 0.000 1.051 123 V CA -0.976 61.257 62.300 -0.113 0.000 0.893 123 V CB 1.863 33.614 31.823 -0.120 0.000 0.999 123 V HN 0.756 nan 8.190 nan 0.000 0.426 124 N N 2.732 121.364 118.700 -0.114 0.000 2.400 124 N HA 0.591 5.331 4.740 -0.000 0.000 0.288 124 N C -1.299 174.131 175.510 -0.135 0.000 1.024 124 N CA -0.291 52.692 53.050 -0.111 0.000 0.894 124 N CB 1.838 40.281 38.487 -0.073 0.000 1.173 124 N HN 0.386 nan 8.380 nan 0.000 0.487 125 V N 2.837 122.664 119.914 -0.145 0.000 2.350 125 V HA 0.393 4.513 4.120 -0.000 0.000 0.285 125 V C -0.247 175.851 176.094 0.006 0.000 1.014 125 V CA -0.657 61.545 62.300 -0.162 0.000 0.831 125 V CB 1.285 32.857 31.823 -0.418 0.000 1.000 125 V HN 0.727 nan 8.190 nan 0.000 0.433 126 T N 4.738 119.283 114.554 -0.015 0.000 2.767 126 T HA 0.486 4.836 4.350 -0.000 0.000 0.284 126 T C -0.071 174.603 174.700 -0.043 0.000 0.973 126 T CA -0.270 61.812 62.100 -0.030 0.000 0.996 126 T CB 1.507 70.350 68.868 -0.041 0.000 0.927 126 T HN 0.327 nan 8.240 nan 0.000 0.456 127 V N 3.814 123.663 119.914 -0.108 0.000 2.465 127 V HA 0.251 4.371 4.120 -0.000 0.000 0.279 127 V C 0.735 176.718 176.094 -0.186 0.000 1.045 127 V CA -0.780 61.397 62.300 -0.205 0.000 0.938 127 V CB 1.269 32.774 31.823 -0.530 0.000 0.986 127 V HN 0.851 nan 8.190 nan 0.000 0.467 128 E N 3.203 123.330 120.200 -0.122 0.000 2.398 128 E HA 0.024 4.373 4.350 -0.000 0.000 0.263 128 E C -0.557 176.006 176.600 -0.062 0.000 1.046 128 E CA -0.677 55.684 56.400 -0.064 0.000 0.908 128 E CB 0.585 30.271 29.700 -0.024 0.000 0.963 128 E HN 0.631 nan 8.360 nan 0.000 0.431 129 D N 3.370 123.763 120.400 -0.012 0.000 2.425 129 D HA -0.028 4.612 4.640 -0.000 0.000 0.247 129 D C -0.315 176.021 176.300 0.060 0.000 1.147 129 D CA 0.524 54.545 54.000 0.035 0.000 0.879 129 D CB 0.804 41.634 40.800 0.049 0.000 1.179 129 D HN 0.431 nan 8.370 nan 0.000 0.456 130 E N 2.953 123.219 120.200 0.110 0.000 2.046 130 E HA 0.121 4.471 4.350 -0.000 0.000 0.279 130 E C -0.085 176.580 176.600 0.108 0.000 0.989 130 E CA -0.827 55.640 56.400 0.112 0.000 0.798 130 E CB 0.567 30.367 29.700 0.167 0.000 1.086 130 E HN 0.339 nan 8.360 nan 0.000 0.399 131 R N 2.102 122.647 120.500 0.075 0.000 2.539 131 R HA 0.311 4.651 4.340 -0.000 0.000 0.275 131 R C 0.067 176.393 176.300 0.043 0.000 1.077 131 R CA -0.473 55.674 56.100 0.078 0.000 1.097 131 R CB 0.851 31.195 30.300 0.074 0.000 1.018 131 R HN 0.399 nan 8.270 nan 0.000 0.483 132 T N -0.963 113.638 114.554 0.079 0.000 2.841 132 T HA 0.265 4.615 4.350 -0.000 0.000 0.276 132 T C 0.938 175.666 174.700 0.047 0.000 1.003 132 T CA -1.167 60.969 62.100 0.060 0.000 0.995 132 T CB 0.943 69.879 68.868 0.114 0.000 1.260 132 T HN 0.370 nan 8.240 nan 0.000 0.581 133 L N 0.558 121.819 121.223 0.062 0.000 2.492 133 L HA 0.231 4.571 4.340 -0.000 0.000 0.223 133 L C 0.672 177.715 176.870 0.287 0.000 1.132 133 L CA 0.508 55.424 54.840 0.125 0.000 0.850 133 L CB -0.640 41.463 42.059 0.074 0.000 0.966 133 L HN 0.519 nan 8.230 nan 0.000 0.454 134 V N 1.869 121.912 119.914 0.215 0.000 2.521 134 V HA 0.054 4.174 4.120 -0.000 0.000 0.286 134 V C 0.690 176.896 176.094 0.187 0.000 1.034 134 V CA -0.107 62.291 62.300 0.163 0.000 1.045 134 V CB 0.516 32.397 31.823 0.098 0.000 0.974 134 V HN 0.320 nan 8.190 nan 0.000 0.480 135 R N 4.314 124.872 120.500 0.096 0.000 2.589 135 R HA 0.591 4.930 4.340 -0.000 0.000 0.293 135 R C -0.208 176.076 176.300 -0.027 0.000 0.963 135 R CA -0.878 55.212 56.100 -0.017 0.000 0.905 135 R CB 2.122 32.340 30.300 -0.136 0.000 1.144 135 R HN 0.547 nan 8.270 nan 0.000 0.459 136 R N 2.530 123.002 120.500 -0.046 0.000 2.664 136 R HA 0.094 4.433 4.340 -0.000 0.000 0.281 136 R C -0.844 175.424 176.300 -0.052 0.000 1.383 136 R CA -0.078 56.002 56.100 -0.033 0.000 1.563 136 R CB -0.231 30.060 30.300 -0.015 0.000 1.131 136 R HN 0.932 nan 8.270 nan 0.000 0.599 137 N N 3.531 122.195 118.700 -0.060 0.000 2.621 137 N HA -0.206 4.534 4.740 -0.000 0.000 0.269 137 N C -1.290 174.168 175.510 -0.087 0.000 1.154 137 N CA 0.455 53.468 53.050 -0.062 0.000 0.696 137 N CB -0.431 38.031 38.487 -0.043 0.000 0.878 137 N HN 0.796 nan 8.380 nan 0.000 0.550 138 N N 0.024 118.647 118.700 -0.128 0.000 2.621 138 N HA -0.178 4.562 4.740 -0.000 0.000 0.269 138 N C -1.144 174.248 175.510 -0.196 0.000 1.154 138 N CA 1.811 54.760 53.050 -0.168 0.000 0.696 138 N CB -1.056 37.367 38.487 -0.106 0.000 0.878 138 N HN 0.741 nan 8.380 nan 0.000 0.550 139 T N 0.106 114.474 114.554 -0.310 0.000 3.619 139 T HA 0.247 4.597 4.350 -0.000 0.000 0.445 139 T C -1.419 173.121 174.700 -0.266 0.000 1.406 139 T CA -0.675 61.269 62.100 -0.261 0.000 1.078 139 T CB -0.323 68.486 68.868 -0.100 0.000 1.447 139 T HN 0.106 nan 8.240 nan 0.000 0.441 140 F N 4.579 124.542 119.950 0.021 0.000 2.467 140 F HA 0.498 5.024 4.527 -0.000 0.000 0.362 140 F C 1.015 176.833 175.800 0.030 0.000 1.090 140 F CA -0.791 57.225 58.000 0.027 0.000 1.202 140 F CB 0.610 39.628 39.000 0.031 0.000 1.113 140 F HN 0.432 nan 8.300 nan 0.000 0.541 141 L N 3.107 124.455 121.223 0.208 0.000 2.417 141 L HA 0.271 4.610 4.340 -0.000 0.000 0.268 141 L C 0.720 177.677 176.870 0.146 0.000 1.158 141 L CA -0.552 54.368 54.840 0.134 0.000 0.819 141 L CB 0.878 42.992 42.059 0.092 0.000 1.112 141 L HN 0.728 nan 8.230 nan 0.000 0.458 142 S N 1.420 117.194 115.700 0.123 0.000 2.645 142 S HA 0.142 4.612 4.470 -0.000 0.000 0.266 142 S C 0.776 175.468 174.600 0.153 0.000 1.258 142 S CA -0.724 57.555 58.200 0.132 0.000 0.990 142 S CB 1.169 64.442 63.200 0.121 0.000 0.967 142 S HN 0.539 nan 8.310 nan 0.000 0.556 143 L N 0.856 122.192 121.223 0.190 0.000 2.083 143 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 143 L C 2.774 179.815 176.870 0.286 0.000 1.083 143 L CA 1.907 56.904 54.840 0.262 0.000 0.752 143 L CB -0.853 41.347 42.059 0.235 0.000 0.899 143 L HN 0.928 nan 8.230 nan 0.000 0.433 144 R N -0.871 119.757 120.500 0.213 0.000 2.115 144 R HA -0.139 4.200 4.340 -0.000 0.000 0.230 144 R C 1.810 178.193 176.300 0.138 0.000 1.111 144 R CA 1.418 57.624 56.100 0.177 0.000 0.976 144 R CB -0.251 30.143 30.300 0.157 0.000 0.870 144 R HN 0.370 nan 8.270 nan 0.000 0.445 145 D N -0.239 120.229 120.400 0.114 0.000 2.144 145 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 145 D C 1.769 178.101 176.300 0.053 0.000 0.984 145 D CA 1.251 55.296 54.000 0.075 0.000 0.834 145 D CB 0.144 40.984 40.800 0.068 0.000 0.955 145 D HN 0.137 nan 8.370 nan 0.000 0.465 146 V N -0.074 119.865 119.914 0.043 0.000 2.379 146 V HA -0.119 4.001 4.120 -0.000 0.000 0.243 146 V C 1.929 177.958 176.094 -0.109 0.000 1.035 146 V CA 1.107 63.361 62.300 -0.077 0.000 1.035 146 V CB -0.386 31.308 31.823 -0.215 0.000 0.673 146 V HN 0.045 nan 8.190 nan 0.000 0.457 147 F N 0.325 120.342 119.950 0.112 0.000 2.473 147 F HA 0.433 4.960 4.527 -0.000 0.000 0.294 147 F C 1.912 177.770 175.800 0.097 0.000 1.103 147 F CA 0.680 58.745 58.000 0.108 0.000 1.442 147 F CB -0.796 38.151 39.000 -0.088 0.000 1.097 147 F HN 0.278 nan 8.300 nan 0.000 0.547 148 G N 1.133 110.057 108.800 0.207 0.000 2.634 148 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.309 148 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.309 148 G C 1.269 176.238 174.900 0.114 0.000 1.265 148 G CA 0.545 45.722 45.100 0.127 0.000 0.998 148 G HN 0.152 nan 8.290 nan 0.000 0.551 149 K N 0.872 121.323 120.400 0.085 0.000 2.362 149 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 149 K C 1.878 178.515 176.600 0.063 0.000 1.045 149 K CA 1.566 57.887 56.287 0.057 0.000 0.936 149 K CB -0.417 32.109 32.500 0.045 0.000 0.747 149 K HN 0.496 nan 8.250 nan 0.000 0.467 150 D N 0.323 120.802 120.400 0.131 0.000 2.348 150 D HA -0.045 4.594 4.640 -0.000 0.000 0.216 150 D C 0.084 176.377 176.300 -0.013 0.000 0.970 150 D CA 0.382 54.460 54.000 0.130 0.000 0.889 150 D CB 0.091 41.094 40.800 0.339 0.000 0.912 150 D HN 0.014 nan 8.370 nan 0.000 0.524 151 L N 0.786 121.990 121.223 -0.031 0.000 2.346 151 L HA 0.496 4.836 4.340 -0.000 0.000 0.276 151 L C -0.762 175.983 176.870 -0.208 0.000 1.006 151 L CA -0.837 53.881 54.840 -0.203 0.000 0.817 151 L CB 1.420 43.348 42.059 -0.218 0.000 1.272 151 L HN -0.027 nan 8.230 nan 0.000 0.421 152 I N 0.590 120.983 120.570 -0.294 0.000 3.074 152 I HA 0.584 4.753 4.170 -0.000 0.000 0.310 152 I C -1.802 174.116 176.117 -0.332 0.000 1.153 152 I CA -0.798 60.371 61.300 -0.217 0.000 0.993 152 I CB 2.385 40.326 38.000 -0.099 0.000 1.237 152 I HN 0.540 nan 8.210 nan 0.000 0.443 153 Y N 1.241 121.540 120.300 -0.002 0.000 2.376 153 Y HA 0.591 5.141 4.550 -0.000 0.000 0.340 153 Y C -0.106 175.986 175.900 0.320 0.000 0.965 153 Y CA -0.564 57.609 58.100 0.121 0.000 1.078 153 Y CB 2.535 41.062 38.460 0.111 0.000 1.193 153 Y HN 0.544 nan 8.280 nan 0.000 0.452 154 T N 4.808 119.601 114.554 0.400 0.000 2.859 154 T HA 0.532 4.882 4.350 -0.000 0.000 0.281 154 T C -1.378 173.269 174.700 -0.088 0.000 1.005 154 T CA -0.551 61.649 62.100 0.168 0.000 1.025 154 T CB 1.048 69.876 68.868 -0.067 0.000 0.977 154 T HN 0.391 nan 8.240 nan 0.000 0.458 155 L N 3.512 124.446 121.223 -0.482 0.000 2.341 155 L HA 0.610 4.950 4.340 -0.000 0.000 0.278 155 L C -1.835 174.818 176.870 -0.361 0.000 1.005 155 L CA -0.690 53.733 54.840 -0.695 0.000 0.818 155 L CB 0.852 41.975 42.059 -1.560 0.000 1.259 155 L HN 0.570 nan 8.230 nan 0.000 0.418 156 Y N 5.847 126.191 120.300 0.074 0.000 2.331 156 Y HA 0.593 5.143 4.550 -0.000 0.000 0.338 156 Y C -0.707 175.365 175.900 0.286 0.000 0.976 156 Y CA -0.276 57.957 58.100 0.222 0.000 1.137 156 Y CB 1.165 39.779 38.460 0.256 0.000 1.172 156 Y HN 0.594 nan 8.280 nan 0.000 0.478 157 Y N 0.971 121.424 120.300 0.256 0.000 2.562 157 Y HA 0.830 5.379 4.550 -0.000 0.000 0.345 157 Y C -1.453 174.599 175.900 0.253 0.000 1.045 157 Y CA -2.360 55.766 58.100 0.043 0.000 1.028 157 Y CB 1.113 39.694 38.460 0.203 0.000 1.297 157 Y HN 0.614 nan 8.280 nan 0.000 0.463 164 G N 2.143 110.903 108.800 -0.066 0.000 2.441 164 G HA2 0.370 4.330 3.960 -0.000 0.000 0.258 164 G HA3 0.370 4.330 3.960 -0.000 0.000 0.258 164 G C -0.270 174.597 174.900 -0.056 0.000 1.487 164 G CA -0.140 44.914 45.100 -0.076 0.000 1.058 164 G HN 0.559 nan 8.290 nan 0.000 0.552 165 K N -0.624 119.763 120.400 -0.021 0.000 2.238 165 K HA 0.495 4.815 4.320 -0.000 0.000 0.239 165 K C -0.757 175.834 176.600 -0.015 0.000 0.987 165 K CA -0.797 55.524 56.287 0.056 0.000 0.857 165 K CB 1.676 34.260 32.500 0.139 0.000 1.154 165 K HN 0.082 nan 8.250 nan 0.000 0.439 166 K N 1.865 122.170 120.400 -0.158 0.000 2.376 166 K HA 0.282 4.602 4.320 -0.000 0.000 0.257 166 K C -0.586 175.846 176.600 -0.280 0.000 0.939 166 K CA -0.488 55.533 56.287 -0.443 0.000 0.809 166 K CB 1.914 33.661 32.500 -1.256 0.000 1.121 166 K HN 0.844 nan 8.250 nan 0.000 0.425 167 T N -1.140 113.402 114.554 -0.020 0.000 2.945 167 T HA 0.888 5.238 4.350 -0.000 0.000 0.286 167 T C -0.332 174.462 174.700 0.157 0.000 1.025 167 T CA -0.925 61.189 62.100 0.023 0.000 1.039 167 T CB 2.011 70.839 68.868 -0.067 0.000 1.068 167 T HN 0.489 nan 8.240 nan 0.000 0.497 168 A N 1.689 124.554 122.820 0.076 0.000 2.549 168 A HA 0.788 5.108 4.320 -0.000 0.000 0.297 168 A C -1.044 176.681 177.584 0.234 0.000 1.061 168 A CA -1.098 51.029 52.037 0.150 0.000 0.690 168 A CB 1.507 20.574 19.000 0.111 0.000 1.287 168 A HN 0.849 nan 8.150 nan 0.000 0.402 169 K N 0.265 120.853 120.400 0.313 0.000 2.426 169 K HA 0.773 5.093 4.320 -0.000 0.000 0.251 169 K C -1.128 175.559 176.600 0.144 0.000 0.941 169 K CA -0.614 55.862 56.287 0.314 0.000 0.808 169 K CB 2.499 35.075 32.500 0.126 0.000 1.265 169 K HN 0.671 nan 8.250 nan 0.000 0.432 170 T N -0.088 114.435 114.554 -0.052 0.000 2.903 170 T HA 0.262 4.612 4.350 -0.000 0.000 0.299 170 T C -0.237 174.378 174.700 -0.143 0.000 1.093 170 T CA -0.647 61.303 62.100 -0.249 0.000 1.002 170 T CB 1.077 69.520 68.868 -0.708 0.000 1.127 170 T HN 0.494 nan 8.240 nan 0.000 0.488 171 N N 1.469 120.104 118.700 -0.109 0.000 2.398 171 N HA 0.106 4.846 4.740 -0.000 0.000 0.188 171 N C 0.958 176.439 175.510 -0.048 0.000 1.122 171 N CA 0.527 53.541 53.050 -0.062 0.000 0.866 171 N CB 0.413 38.875 38.487 -0.041 0.000 0.970 171 N HN 0.856 nan 8.380 nan 0.000 0.462 172 T N -2.528 111.973 114.554 -0.089 0.000 2.688 172 T HA 0.332 4.682 4.350 -0.000 0.000 0.249 172 T C 0.385 175.062 174.700 -0.038 0.000 0.944 172 T CA -0.440 61.625 62.100 -0.058 0.000 1.058 172 T CB 0.563 69.374 68.868 -0.095 0.000 1.673 172 T HN -0.250 nan 8.240 nan 0.000 0.565 173 N N 0.397 119.040 118.700 -0.096 0.000 2.282 173 N HA 0.353 5.093 4.740 -0.000 0.000 0.240 173 N C -0.961 174.390 175.510 -0.265 0.000 1.182 173 N CA -0.241 52.704 53.050 -0.175 0.000 0.874 173 N CB 0.601 39.007 38.487 -0.135 0.000 1.126 173 N HN 0.548 nan 8.380 nan 0.000 0.516 174 E N -0.297 119.695 120.200 -0.346 0.000 2.314 174 E HA 0.395 4.745 4.350 -0.000 0.000 0.272 174 E C -1.210 175.106 176.600 -0.474 0.000 0.884 174 E CA -0.636 55.585 56.400 -0.299 0.000 0.753 174 E CB 1.834 31.440 29.700 -0.157 0.000 1.213 174 E HN -0.043 nan 8.360 nan 0.000 0.432 175 F N 1.735 121.601 119.950 -0.140 0.000 2.532 175 F HA 0.488 5.015 4.527 -0.000 0.000 0.321 175 F C -0.315 175.370 175.800 -0.191 0.000 1.089 175 F CA -0.863 57.039 58.000 -0.163 0.000 0.926 175 F CB 1.457 40.324 39.000 -0.222 0.000 1.168 175 F HN 0.165 nan 8.300 nan 0.000 0.459 176 L N 5.842 127.073 121.223 0.012 0.000 2.427 176 L HA 0.591 4.931 4.340 -0.000 0.000 0.264 176 L C -0.978 175.839 176.870 -0.089 0.000 0.989 176 L CA -0.470 54.333 54.840 -0.062 0.000 0.865 176 L CB 0.687 42.715 42.059 -0.051 0.000 1.209 176 L HN 0.667 nan 8.230 nan 0.000 0.430 177 I N -0.337 120.120 120.570 -0.188 0.000 2.863 177 I HA 0.578 4.748 4.170 -0.000 0.000 0.311 177 I C -0.778 175.232 176.117 -0.179 0.000 1.026 177 I CA -0.876 60.281 61.300 -0.238 0.000 1.077 177 I CB 1.844 39.496 38.000 -0.580 0.000 1.262 177 I HN 0.302 nan 8.210 nan 0.000 0.461 178 D N 3.611 123.951 120.400 -0.100 0.000 2.210 178 D HA 0.490 5.130 4.640 -0.000 0.000 0.249 178 D C -0.361 175.897 176.300 -0.069 0.000 1.078 178 D CA 0.029 54.002 54.000 -0.045 0.000 0.875 178 D CB 2.340 43.154 40.800 0.025 0.000 1.175 178 D HN 0.559 nan 8.370 nan 0.000 0.440 179 V N -1.130 118.733 119.914 -0.086 0.000 2.925 179 V HA 0.433 4.553 4.120 -0.000 0.000 0.311 179 V C -0.654 175.494 176.094 0.091 0.000 1.104 179 V CA -1.106 61.117 62.300 -0.129 0.000 0.954 179 V CB 2.541 34.080 31.823 -0.474 0.000 1.022 179 V HN 0.224 nan 8.190 nan 0.000 0.427 180 D N 2.490 123.060 120.400 0.283 0.000 2.351 180 D HA 0.209 4.849 4.640 -0.000 0.000 0.251 180 D C -0.004 176.414 176.300 0.197 0.000 1.137 180 D CA 0.065 54.195 54.000 0.217 0.000 0.879 180 D CB 1.745 42.673 40.800 0.213 0.000 1.181 180 D HN 0.762 nan 8.370 nan 0.000 0.448 181 K N 0.363 120.836 120.400 0.120 0.000 2.436 181 K HA 0.199 4.519 4.320 -0.000 0.000 0.275 181 K C 1.078 177.736 176.600 0.097 0.000 0.999 181 K CA 0.566 56.911 56.287 0.098 0.000 0.980 181 K CB 0.313 32.852 32.500 0.065 0.000 0.919 181 K HN 0.588 nan 8.250 nan 0.000 0.484 182 G N 2.085 110.940 108.800 0.092 0.000 2.179 182 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.260 182 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.260 182 G C -0.453 174.492 174.900 0.075 0.000 0.977 182 G CA 0.234 45.378 45.100 0.073 0.000 0.641 182 G HN 0.611 nan 8.290 nan 0.000 0.533 183 E N 0.354 120.625 120.200 0.118 0.000 2.195 183 E HA 0.482 4.832 4.350 -0.000 0.000 0.271 183 E C -0.612 176.069 176.600 0.135 0.000 0.923 183 E CA -0.835 55.611 56.400 0.075 0.000 0.790 183 E CB 1.129 30.848 29.700 0.031 0.000 1.155 183 E HN 0.280 nan 8.360 nan 0.000 0.402 184 N N 1.689 120.401 118.700 0.020 0.000 2.437 184 N HA 0.236 4.976 4.740 -0.000 0.000 0.259 184 N C -1.138 174.311 175.510 -0.101 0.000 0.983 184 N CA -0.250 52.824 53.050 0.040 0.000 0.937 184 N CB 0.522 39.011 38.487 0.003 0.000 1.122 184 N HN 0.257 nan 8.380 nan 0.000 0.499 185 Y N 0.266 120.401 120.300 -0.275 0.000 2.432 185 Y HA 0.533 5.083 4.550 -0.000 0.000 0.322 185 Y C 0.441 175.674 175.900 -1.112 0.000 1.246 185 Y CA -0.911 56.834 58.100 -0.592 0.000 1.268 185 Y CB 1.039 39.193 38.460 -0.510 0.000 1.276 185 Y HN 0.322 nan 8.280 nan 0.000 0.499 186 c N 1.898 119.682 118.600 -1.360 0.000 2.614 186 c HA 0.735 5.305 4.570 -0.000 0.000 0.320 186 c C -0.983 172.038 174.090 -1.782 0.000 1.200 186 c CA -1.023 54.421 56.329 -1.474 0.000 1.700 186 c CB 0.183 42.008 42.510 -1.143 0.000 2.275 186 c HN 0.559 nan 8.230 nan 0.000 0.492 187 F N 0.876 120.456 119.950 -0.616 0.000 2.603 187 F HA 0.737 5.264 4.527 -0.000 0.000 0.317 187 F C 0.261 175.933 175.800 -0.214 0.000 1.066 187 F CA -0.688 57.057 58.000 -0.424 0.000 0.941 187 F CB 1.622 40.397 39.000 -0.375 0.000 1.291 187 F HN 0.453 nan 8.300 nan 0.000 0.472 188 S N 1.234 117.022 115.700 0.147 0.000 2.592 188 S HA 0.706 5.175 4.470 -0.000 0.000 0.275 188 S C -1.523 173.207 174.600 0.218 0.000 1.169 188 S CA -0.643 57.675 58.200 0.196 0.000 0.958 188 S CB 0.919 64.290 63.200 0.285 0.000 1.095 188 S HN 0.865 nan 8.310 nan 0.000 0.471 189 V N 2.408 122.420 119.914 0.164 0.000 2.919 189 V HA 0.856 4.976 4.120 -0.000 0.000 0.316 189 V C -0.683 175.558 176.094 0.246 0.000 1.077 189 V CA -0.624 61.773 62.300 0.163 0.000 0.977 189 V CB 1.708 33.601 31.823 0.116 0.000 1.039 189 V HN 0.943 nan 8.190 nan 0.000 0.441 190 Q N 1.386 121.357 119.800 0.286 0.000 2.289 190 Q HA 0.730 5.070 4.340 -0.000 0.000 0.270 190 Q C -0.830 175.329 176.000 0.265 0.000 1.038 190 Q CA -0.632 55.331 55.803 0.267 0.000 0.812 190 Q CB 2.213 31.125 28.738 0.290 0.000 1.300 190 Q HN 1.383 nan 8.270 nan 0.000 0.427 191 A N 2.766 125.699 122.820 0.189 0.000 2.366 191 A HA 0.620 4.939 4.320 -0.000 0.000 0.272 191 A C -0.767 176.733 177.584 -0.140 0.000 1.135 191 A CA -0.180 51.828 52.037 -0.048 0.000 0.804 191 A CB 0.581 19.560 19.000 -0.035 0.000 1.064 191 A HN 0.459 nan 8.150 nan 0.000 0.499 192 V N 3.224 122.982 119.914 -0.260 0.000 2.841 192 V HA 0.430 4.550 4.120 -0.000 0.000 0.310 192 V C -0.443 175.482 176.094 -0.281 0.000 1.090 192 V CA -0.243 61.935 62.300 -0.204 0.000 0.930 192 V CB 1.995 33.758 31.823 -0.100 0.000 1.014 192 V HN 0.754 nan 8.190 nan 0.000 0.425 193 I N 4.858 125.271 120.570 -0.261 0.000 2.595 193 I HA 0.269 4.439 4.170 -0.000 0.000 0.275 193 I C -1.778 174.249 176.117 -0.149 0.000 1.092 193 I CA -1.689 59.444 61.300 -0.278 0.000 1.145 193 I CB 2.093 39.833 38.000 -0.432 0.000 1.276 193 I HN 0.458 nan 8.210 nan 0.000 0.497 194 P HA -0.247 nan 4.420 nan 0.000 0.218 194 P C 1.642 178.922 177.300 -0.033 0.000 1.152 194 P CA 1.528 64.597 63.100 -0.052 0.000 0.857 194 P CB 0.144 31.822 31.700 -0.037 0.000 0.787 195 S N -1.751 113.933 115.700 -0.027 0.000 2.447 195 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 195 S C 1.042 175.639 174.600 -0.005 0.000 1.006 195 S CA 0.407 58.606 58.200 -0.002 0.000 0.957 195 S CB -0.735 62.481 63.200 0.026 0.000 0.773 195 S HN 0.072 nan 8.310 nan 0.000 0.507 196 R N 1.579 122.061 120.500 -0.029 0.000 2.490 196 R HA 0.290 4.630 4.340 -0.000 0.000 0.280 196 R C 1.498 177.786 176.300 -0.019 0.000 1.077 196 R CA 0.591 56.675 56.100 -0.027 0.000 1.065 196 R CB 0.610 30.874 30.300 -0.060 0.000 1.003 196 R HN 0.486 nan 8.270 nan 0.000 0.470 197 T N -1.756 112.793 114.554 -0.008 0.000 3.044 197 T HA 0.075 4.425 4.350 -0.000 0.000 0.255 197 T C 0.878 175.576 174.700 -0.004 0.000 1.073 197 T CA 0.104 62.202 62.100 -0.003 0.000 1.125 197 T CB 0.123 68.993 68.868 0.003 0.000 0.908 197 T HN 0.362 nan 8.240 nan 0.000 0.480 198 V N -1.575 118.336 119.914 -0.006 0.000 2.962 198 V HA 0.547 4.666 4.120 -0.000 0.000 0.313 198 V C -0.138 175.949 176.094 -0.011 0.000 1.099 198 V CA -1.441 60.857 62.300 -0.002 0.000 0.971 198 V CB 1.063 32.891 31.823 0.007 0.000 1.028 198 V HN 0.420 nan 8.190 nan 0.000 0.430 199 N N 0.650 119.346 118.700 -0.007 0.000 2.708 199 N HA -0.261 4.479 4.740 -0.000 0.000 0.249 199 N C 1.199 176.683 175.510 -0.044 0.000 1.097 199 N CA 0.947 53.988 53.050 -0.014 0.000 0.710 199 N CB -0.386 38.100 38.487 -0.002 0.000 1.032 199 N HN 0.949 nan 8.380 nan 0.000 0.551 200 R N 0.086 120.560 120.500 -0.044 0.000 2.276 200 R HA 0.103 4.443 4.340 -0.000 0.000 0.203 200 R C 0.081 176.332 176.300 -0.081 0.000 1.017 200 R CA 0.928 56.985 56.100 -0.072 0.000 1.010 200 R CB 0.162 30.433 30.300 -0.050 0.000 0.900 200 R HN 0.180 nan 8.270 nan 0.000 0.469 201 K N 0.792 121.164 120.400 -0.046 0.000 2.435 201 K HA 0.289 4.609 4.320 -0.000 0.000 0.251 201 K C -0.768 175.825 176.600 -0.011 0.000 0.954 201 K CA -0.681 55.590 56.287 -0.027 0.000 0.820 201 K CB 2.219 34.730 32.500 0.018 0.000 1.292 201 K HN 0.130 nan 8.250 nan 0.000 0.436 202 S N -0.113 115.589 115.700 0.004 0.000 2.713 202 S HA 0.235 4.705 4.470 -0.000 0.000 0.277 202 S C 0.408 175.039 174.600 0.051 0.000 1.168 202 S CA -0.527 57.688 58.200 0.025 0.000 0.994 202 S CB 1.357 64.581 63.200 0.041 0.000 1.054 202 S HN 0.553 nan 8.310 nan 0.000 0.555 203 T N 0.254 114.840 114.554 0.053 0.000 2.828 203 T HA 0.202 4.552 4.350 -0.000 0.000 0.290 203 T C -0.360 174.389 174.700 0.081 0.000 1.019 203 T CA -0.508 61.624 62.100 0.054 0.000 1.031 203 T CB -0.372 68.521 68.868 0.042 0.000 1.001 203 T HN 0.630 nan 8.240 nan 0.000 0.531 204 D N 1.990 122.437 120.400 0.078 0.000 2.339 204 D HA 0.224 4.864 4.640 -0.000 0.000 0.245 204 D C 0.485 176.846 176.300 0.100 0.000 1.115 204 D CA -0.068 53.998 54.000 0.110 0.000 0.917 204 D CB 1.027 41.879 40.800 0.085 0.000 1.192 204 D HN 0.655 nan 8.370 nan 0.000 0.428 205 S N 0.876 116.648 115.700 0.119 0.000 2.624 205 S HA 0.397 4.867 4.470 -0.000 0.000 0.263 205 S C -2.513 172.138 174.600 0.084 0.000 1.287 205 S CA -1.153 57.104 58.200 0.094 0.000 0.990 205 S CB 0.931 64.186 63.200 0.091 0.000 0.950 205 S HN 0.117 nan 8.310 nan 0.000 0.561 206 P HA 0.223 nan 4.420 nan 0.000 0.270 206 P C -0.845 176.497 177.300 0.070 0.000 1.223 206 P CA -0.510 62.628 63.100 0.063 0.000 0.785 206 P CB 0.308 32.040 31.700 0.053 0.000 0.923 207 V N 2.460 122.416 119.914 0.069 0.000 2.686 207 V HA 0.237 4.357 4.120 -0.000 0.000 0.295 207 V C 0.391 176.492 176.094 0.013 0.000 1.057 207 V CA 0.127 62.462 62.300 0.058 0.000 1.012 207 V CB 0.750 32.635 31.823 0.104 0.000 1.006 207 V HN 0.492 nan 8.190 nan 0.000 0.477 208 E N 2.068 122.237 120.200 -0.053 0.000 2.292 208 E HA 0.509 4.859 4.350 -0.000 0.000 0.272 208 E C -1.497 174.921 176.600 -0.305 0.000 0.881 208 E CA -0.340 56.003 56.400 -0.094 0.000 0.754 208 E CB 2.085 31.763 29.700 -0.037 0.000 1.201 208 E HN 0.670 nan 8.360 nan 0.000 0.425 209 c N 2.323 120.753 118.600 -0.282 0.000 2.707 209 c HA 0.549 5.118 4.570 -0.000 0.000 0.313 209 c C 0.922 174.869 174.090 -0.239 0.000 1.209 209 c CA -0.835 55.255 56.329 -0.398 0.000 1.635 209 c CB 0.863 43.231 42.510 -0.235 0.000 2.206 209 c HN 0.742 nan 8.230 nan 0.000 0.485 210 M N 0.000 119.482 119.600 -0.197 0.000 2.572 210 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 210 M CA 0.000 55.430 55.300 0.216 0.000 0.988 210 M CB 0.000 32.742 32.600 0.236 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411