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 3lq9_1_B DATA FIRST_RESID 88 DATA SEQUENCE SDEHLCANLX QLLQESLAQA RLGSRRPARL LXPSQLVSQV GKELLRLAYS DATA SEQUENCE EPCGLRGALL DVCVEQGKSC HSVGQLALDP SLVPTFQLTL VLRLDSRLWP DATA SEQUENCE XIQGLFSSXX XPXXXXXSQS LTLSTGFRVI KKKLY 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 88 S HA 0.000 nan 4.470 nan 0.000 0.327 88 S C 0.000 174.578 174.600 -0.037 0.000 1.055 88 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 88 S CB 0.000 63.085 63.200 -0.192 0.000 0.593 89 D N 2.315 122.706 120.400 -0.015 0.000 2.312 89 D HA -0.006 4.595 4.640 -0.064 0.000 0.211 89 D C 1.760 178.068 176.300 0.013 0.000 0.964 89 D CA 0.601 54.614 54.000 0.022 0.000 0.877 89 D CB 0.336 41.165 40.800 0.049 0.000 0.924 89 D HN 0.646 nan 8.370 nan 0.000 0.515 90 E N 0.155 120.328 120.200 -0.044 0.000 2.077 90 E HA -0.162 4.150 4.350 -0.064 0.000 0.193 90 E C 1.824 178.454 176.600 0.050 0.000 0.989 90 E CA 0.902 57.278 56.400 -0.039 0.000 0.800 90 E CB -0.155 29.471 29.700 -0.123 0.000 0.746 90 E HN 0.482 nan 8.360 nan 0.000 0.452 91 H N 0.365 119.441 119.070 0.011 0.000 2.363 91 H HA -0.052 4.465 4.556 -0.064 0.000 0.301 91 H C 2.166 177.498 175.328 0.006 0.000 1.074 91 H CA 0.692 56.744 56.048 0.007 0.000 1.354 91 H CB -0.569 29.196 29.762 0.006 0.000 1.397 91 H HN 0.077 nan 8.280 nan 0.000 0.516 92 L N 0.214 121.518 121.223 0.136 0.000 2.042 92 L HA -0.165 4.137 4.340 -0.064 0.000 0.210 92 L C 2.712 179.616 176.870 0.056 0.000 1.076 92 L CA 1.591 56.477 54.840 0.075 0.000 0.749 92 L CB -0.954 41.139 42.059 0.057 0.000 0.893 92 L HN 0.324 nan 8.230 nan 0.000 0.432 93 C N -0.726 118.608 119.300 0.057 0.000 2.453 93 C HA -0.024 4.397 4.460 -0.064 0.000 0.277 93 C C 3.010 178.022 174.990 0.036 0.000 1.262 93 C CA 0.712 59.755 59.018 0.042 0.000 1.718 93 C CB -1.350 26.416 27.740 0.042 0.000 2.031 93 C HN 0.716 nan 8.230 nan 0.000 0.480 94 A N 1.123 123.976 122.820 0.056 0.000 1.883 94 A HA -0.206 4.076 4.320 -0.064 0.000 0.217 94 A C 1.934 179.532 177.584 0.022 0.000 1.186 94 A CA 2.344 54.408 52.037 0.045 0.000 0.624 94 A CB -0.828 18.219 19.000 0.077 0.000 0.822 94 A HN 0.715 nan 8.150 nan 0.000 0.444 95 N N -0.383 118.332 118.700 0.025 0.000 2.166 95 N HA -0.063 4.639 4.740 -0.064 0.000 0.186 95 N C 0.896 176.406 175.510 0.001 0.000 1.019 95 N CA 0.703 53.757 53.050 0.007 0.000 0.856 95 N CB -0.826 37.665 38.487 0.007 0.000 0.993 95 N HN 0.493 nan 8.380 nan 0.000 0.426 99 L N 1.201 122.415 121.223 -0.015 0.000 2.042 99 L HA -0.134 4.167 4.340 -0.064 0.000 0.210 99 L C 2.161 179.021 176.870 -0.017 0.000 1.076 99 L CA 1.593 56.424 54.840 -0.015 0.000 0.749 99 L CB -0.525 41.526 42.059 -0.014 0.000 0.893 99 L HN 0.356 nan 8.230 nan 0.000 0.432 100 L N -0.223 120.988 121.223 -0.020 0.000 2.046 100 L HA -0.223 4.079 4.340 -0.064 0.000 0.208 100 L C 2.552 179.408 176.870 -0.022 0.000 1.077 100 L CA 1.726 56.552 54.840 -0.022 0.000 0.747 100 L CB -0.546 41.495 42.059 -0.030 0.000 0.896 100 L HN 0.226 nan 8.230 nan 0.000 0.432 101 Q N -0.608 119.178 119.800 -0.023 0.000 2.124 101 Q HA -0.229 4.073 4.340 -0.064 0.000 0.202 101 Q C 2.072 178.062 176.000 -0.017 0.000 0.977 101 Q CA 1.982 57.772 55.803 -0.021 0.000 0.850 101 Q CB -0.134 28.591 28.738 -0.022 0.000 0.901 101 Q HN 0.643 nan 8.270 nan 0.000 0.429 102 E N 0.064 120.255 120.200 -0.016 0.000 2.077 102 E HA -0.174 4.137 4.350 -0.064 0.000 0.193 102 E C 2.083 178.675 176.600 -0.013 0.000 0.989 102 E CA 1.182 57.573 56.400 -0.014 0.000 0.800 102 E CB -0.129 29.563 29.700 -0.013 0.000 0.746 102 E HN 0.137 nan 8.360 nan 0.000 0.452 103 S N 0.628 116.319 115.700 -0.014 0.000 2.368 103 S HA -0.114 4.318 4.470 -0.064 0.000 0.225 103 S C 1.959 176.552 174.600 -0.012 0.000 1.030 103 S CA 0.852 59.045 58.200 -0.012 0.000 0.999 103 S CB -0.125 63.068 63.200 -0.012 0.000 0.844 103 S HN 0.170 nan 8.310 nan 0.000 0.459 104 L N 0.913 122.129 121.223 -0.012 0.000 2.291 104 L HA 0.111 4.413 4.340 -0.064 0.000 0.214 104 L C 2.769 179.632 176.870 -0.012 0.000 1.120 104 L CA 0.812 55.645 54.840 -0.011 0.000 0.799 104 L CB -0.512 41.541 42.059 -0.011 0.000 0.925 104 L HN 0.403 nan 8.230 nan 0.000 0.446 105 A N -0.740 122.073 122.820 -0.013 0.000 2.121 105 A HA -0.103 4.179 4.320 -0.064 0.000 0.218 105 A C 1.518 179.094 177.584 -0.013 0.000 1.154 105 A CA 0.960 52.989 52.037 -0.012 0.000 0.679 105 A CB -0.091 18.902 19.000 -0.012 0.000 0.795 105 A HN 0.512 nan 8.150 nan 0.000 0.458 106 Q N -0.466 119.325 119.800 -0.014 0.000 2.215 106 Q HA 0.458 4.759 4.340 -0.064 0.000 0.337 106 Q C -0.332 175.657 176.000 -0.018 0.000 0.887 106 Q CA -0.183 55.611 55.803 -0.016 0.000 1.134 106 Q CB 0.859 29.588 28.738 -0.014 0.000 1.303 106 Q HN 0.482 nan 8.270 nan 0.000 0.421 107 A N 1.262 124.070 122.820 -0.020 0.000 2.322 107 A HA 0.581 4.862 4.320 -0.064 0.000 0.269 107 A C -0.100 177.460 177.584 -0.040 0.000 1.094 107 A CA -0.233 51.790 52.037 -0.024 0.000 0.807 107 A CB 0.642 19.631 19.000 -0.018 0.000 1.047 107 A HN 0.312 nan 8.150 nan 0.000 0.487 108 R N 0.636 121.108 120.500 -0.047 0.000 2.514 108 R HA 0.525 4.827 4.340 -0.064 0.000 0.301 108 R C -1.288 174.927 176.300 -0.141 0.000 0.962 108 R CA -0.472 55.582 56.100 -0.076 0.000 0.882 108 R CB 1.392 31.660 30.300 -0.053 0.000 1.143 108 R HN 0.632 nan 8.270 nan 0.000 0.452 109 L N 2.523 123.599 121.223 -0.244 0.000 2.709 109 L HA 0.325 4.627 4.340 -0.064 0.000 0.236 109 L C 0.861 177.363 176.870 -0.614 0.000 1.266 109 L CA -0.141 54.333 54.840 -0.610 0.000 0.987 109 L CB 1.202 42.930 42.059 -0.552 0.000 1.306 109 L HN 1.133 nan 8.230 nan 0.000 0.467 110 G N 0.369 108.996 108.800 -0.288 0.000 2.234 110 G HA2 -0.288 3.633 3.960 -0.064 0.000 0.235 110 G HA3 -0.288 3.633 3.960 -0.064 0.000 0.235 110 G C 0.216 175.095 174.900 -0.035 0.000 0.997 110 G CA 0.266 45.333 45.100 -0.055 0.000 0.623 110 G HN 0.619 nan 8.290 nan 0.000 0.514 111 S N -1.628 114.031 115.700 -0.068 0.000 2.811 111 S HA 0.803 5.235 4.470 -0.064 0.000 0.311 111 S C 1.025 175.600 174.600 -0.043 0.000 1.152 111 S CA -0.261 57.914 58.200 -0.042 0.000 0.864 111 S CB 1.619 64.795 63.200 -0.040 0.000 1.226 111 S HN 0.053 nan 8.310 nan 0.000 0.541 112 R N 0.638 121.118 120.500 -0.034 0.000 2.193 112 R HA 0.078 4.380 4.340 -0.064 0.000 0.213 112 R C 0.846 177.125 176.300 -0.034 0.000 1.055 112 R CA 0.556 56.638 56.100 -0.031 0.000 0.995 112 R CB -1.030 29.253 30.300 -0.027 0.000 0.893 112 R HN 0.808 nan 8.270 nan 0.000 0.459 113 R N 2.504 122.981 120.500 -0.038 0.000 2.370 113 R HA 0.185 4.486 4.340 -0.064 0.000 0.309 113 R C -2.403 173.873 176.300 -0.040 0.000 1.059 113 R CA -1.308 54.770 56.100 -0.035 0.000 0.981 113 R CB 0.048 30.329 30.300 -0.033 0.000 0.972 113 R HN -0.167 nan 8.270 nan 0.000 0.437 114 P HA 0.134 nan 4.420 nan 0.000 0.271 114 P C -1.213 176.067 177.300 -0.033 0.000 1.218 114 P CA -0.342 62.738 63.100 -0.033 0.000 0.780 114 P CB 1.388 33.073 31.700 -0.024 0.000 0.901 115 A N 2.511 125.309 122.820 -0.036 0.000 2.343 115 A HA 0.514 4.795 4.320 -0.064 0.000 0.316 115 A C -0.207 177.363 177.584 -0.022 0.000 1.104 115 A CA -0.834 51.185 52.037 -0.031 0.000 0.768 115 A CB 0.801 19.776 19.000 -0.042 0.000 1.213 115 A HN 0.490 nan 8.150 nan 0.000 0.456 116 R N 2.737 123.227 120.500 -0.016 0.000 2.308 116 R HA 0.357 4.659 4.340 -0.064 0.000 0.325 116 R C -1.239 175.055 176.300 -0.010 0.000 1.161 116 R CA -0.395 55.698 56.100 -0.012 0.000 1.022 116 R CB -0.223 30.071 30.300 -0.010 0.000 1.091 116 R HN 0.540 nan 8.270 nan 0.000 0.497 117 L N 5.497 126.714 121.223 -0.010 0.000 2.292 117 L HA 0.402 4.704 4.340 -0.064 0.000 0.284 117 L C -0.029 176.837 176.870 -0.007 0.000 1.065 117 L CA -0.065 54.772 54.840 -0.006 0.000 0.806 117 L CB 1.309 43.366 42.059 -0.003 0.000 1.175 117 L HN 0.525 nan 8.230 nan 0.000 0.431 121 S N -0.215 115.479 115.700 -0.010 0.000 2.419 121 S HA -0.189 4.243 4.470 -0.064 0.000 0.233 121 S C 1.293 175.885 174.600 -0.013 0.000 1.016 121 S CA 1.031 59.223 58.200 -0.013 0.000 0.974 121 S CB -0.193 63.003 63.200 -0.006 0.000 0.786 121 S HN 0.448 nan 8.310 nan 0.000 0.492 122 Q N 0.490 120.287 119.800 -0.004 0.000 2.172 122 Q HA 0.128 4.430 4.340 -0.064 0.000 0.200 122 Q C 2.168 178.164 176.000 -0.007 0.000 0.964 122 Q CA 0.835 56.642 55.803 0.006 0.000 0.855 122 Q CB -0.626 28.126 28.738 0.023 0.000 0.918 122 Q HN 0.587 nan 8.270 nan 0.000 0.444 123 L N 0.123 121.329 121.223 -0.029 0.000 2.027 123 L HA -0.119 4.182 4.340 -0.064 0.000 0.206 123 L C 2.166 178.929 176.870 -0.177 0.000 1.074 123 L CA 1.298 56.079 54.840 -0.099 0.000 0.745 123 L CB -0.646 41.363 42.059 -0.083 0.000 0.898 123 L HN -0.081 nan 8.230 nan 0.000 0.433 124 V N -0.852 118.995 119.914 -0.112 0.000 2.332 124 V HA -0.317 3.765 4.120 -0.064 0.000 0.248 124 V C 2.785 178.824 176.094 -0.092 0.000 1.055 124 V CA 1.956 64.193 62.300 -0.105 0.000 1.038 124 V CB -1.084 30.703 31.823 -0.059 0.000 0.651 124 V HN 0.670 nan 8.190 nan 0.000 0.450 125 S N -0.768 114.898 115.700 -0.057 0.000 2.348 125 S HA -0.268 4.163 4.470 -0.064 0.000 0.221 125 S C 2.054 176.640 174.600 -0.023 0.000 1.033 125 S CA 1.999 60.184 58.200 -0.026 0.000 1.010 125 S CB -0.227 62.971 63.200 -0.003 0.000 0.891 125 S HN 0.710 nan 8.310 nan 0.000 0.442 126 Q N -0.007 119.777 119.800 -0.026 0.000 2.119 126 Q HA -0.017 4.285 4.340 -0.064 0.000 0.201 126 Q C 2.309 178.297 176.000 -0.020 0.000 0.972 126 Q CA 1.444 57.278 55.803 0.052 0.000 0.847 126 Q CB -0.221 28.630 28.738 0.189 0.000 0.903 126 Q HN 0.449 nan 8.270 nan 0.000 0.433 127 V N 0.526 120.222 119.914 -0.364 0.000 2.295 127 V HA -0.221 3.861 4.120 -0.064 0.000 0.246 127 V C 2.244 178.276 176.094 -0.103 0.000 1.049 127 V CA 2.053 64.084 62.300 -0.448 0.000 1.024 127 V CB -1.203 30.296 31.823 -0.540 0.000 0.648 127 V HN 0.538 nan 8.190 nan 0.000 0.447 128 G N -0.129 108.628 108.800 -0.073 0.000 2.446 128 G HA2 -0.267 3.654 3.960 -0.064 0.000 0.217 128 G HA3 -0.267 3.654 3.960 -0.064 0.000 0.217 128 G C 1.647 176.569 174.900 0.036 0.000 1.168 128 G CA 0.993 46.087 45.100 -0.009 0.000 0.771 128 G HN 0.497 nan 8.290 nan 0.000 0.551 129 K N 0.056 120.485 120.400 0.048 0.000 2.097 129 K HA -0.053 4.229 4.320 -0.064 0.000 0.206 129 K C 2.362 179.030 176.600 0.113 0.000 1.049 129 K CA 1.278 57.610 56.287 0.075 0.000 0.933 129 K CB -0.049 32.495 32.500 0.073 0.000 0.717 129 K HN 0.301 nan 8.250 nan 0.000 0.442 130 E N 1.427 121.718 120.200 0.152 0.000 2.107 130 E HA -0.086 4.225 4.350 -0.064 0.000 0.191 130 E C 1.780 178.476 176.600 0.159 0.000 0.982 130 E CA 0.883 57.397 56.400 0.190 0.000 0.809 130 E CB -0.123 29.776 29.700 0.332 0.000 0.756 130 E HN 0.178 nan 8.360 nan 0.000 0.459 131 L N -0.034 121.270 121.223 0.135 0.000 2.046 131 L HA -0.162 4.140 4.340 -0.064 0.000 0.208 131 L C 2.478 179.430 176.870 0.136 0.000 1.077 131 L CA 1.010 55.925 54.840 0.124 0.000 0.747 131 L CB -0.426 41.684 42.059 0.085 0.000 0.896 131 L HN 0.221 nan 8.230 nan 0.000 0.432 132 L N -0.671 120.628 121.223 0.125 0.000 2.141 132 L HA -0.181 4.121 4.340 -0.064 0.000 0.209 132 L C 2.821 179.820 176.870 0.215 0.000 1.094 132 L CA 0.948 55.874 54.840 0.143 0.000 0.763 132 L CB -0.451 41.669 42.059 0.102 0.000 0.908 132 L HN 0.250 nan 8.230 nan 0.000 0.437 133 R N 0.626 121.249 120.500 0.206 0.000 2.081 133 R HA -0.144 4.157 4.340 -0.064 0.000 0.235 133 R C 2.204 178.602 176.300 0.164 0.000 1.131 133 R CA 1.337 57.611 56.100 0.290 0.000 0.960 133 R CB -0.120 30.297 30.300 0.194 0.000 0.856 133 R HN 0.326 nan 8.270 nan 0.000 0.436 134 L N -0.210 121.056 121.223 0.072 0.000 2.313 134 L HA 0.048 4.350 4.340 -0.064 0.000 0.214 134 L C 2.409 179.189 176.870 -0.150 0.000 1.119 134 L CA 0.793 55.606 54.840 -0.045 0.000 0.809 134 L CB -0.154 41.931 42.059 0.043 0.000 0.933 134 L HN 0.263 nan 8.230 nan 0.000 0.449 135 A N -0.340 122.473 122.820 -0.011 0.000 2.030 135 A HA -0.150 4.132 4.320 -0.064 0.000 0.215 135 A C 2.071 179.595 177.584 -0.101 0.000 1.164 135 A CA 0.495 52.524 52.037 -0.013 0.000 0.697 135 A CB -0.530 18.618 19.000 0.247 0.000 0.827 135 A HN 0.543 nan 8.150 nan 0.000 0.457 136 Y N 0.860 121.134 120.300 -0.044 0.000 2.497 136 Y HA -0.057 4.454 4.550 -0.064 0.000 0.292 136 Y C 1.852 177.708 175.900 -0.074 0.000 1.137 136 Y CA 1.161 59.236 58.100 -0.040 0.000 1.285 136 Y CB -0.823 37.624 38.460 -0.021 0.000 0.991 136 Y HN 0.257 nan 8.280 nan 0.000 0.556 137 S N -1.333 113.970 115.700 -0.662 0.000 2.575 137 S HA 0.131 4.562 4.470 -0.064 0.000 0.215 137 S C 0.117 174.516 174.600 -0.335 0.000 0.966 137 S CA -0.458 57.445 58.200 -0.495 0.000 0.911 137 S CB -0.197 62.633 63.200 -0.617 0.000 0.780 137 S HN 0.356 nan 8.310 nan 0.000 0.514 138 E N 2.399 122.384 120.200 -0.357 0.000 2.202 138 E HA 0.459 4.770 4.350 -0.064 0.000 0.272 138 E C -2.923 173.593 176.600 -0.141 0.000 0.951 138 E CA -2.741 53.438 56.400 -0.369 0.000 0.813 138 E CB 0.749 29.935 29.700 -0.858 0.000 1.151 138 E HN 0.114 nan 8.360 nan 0.000 0.398 139 P HA 0.009 nan 4.420 nan 0.000 0.265 139 P C -0.152 177.182 177.300 0.056 0.000 1.193 139 P CA 0.080 63.180 63.100 0.000 0.000 0.765 139 P CB 0.329 32.035 31.700 0.009 0.000 0.823 140 C N 1.372 120.706 119.300 0.057 0.000 4.784 140 C HA -0.125 4.297 4.460 -0.064 0.000 0.261 140 C C 1.576 176.632 174.990 0.109 0.000 1.492 140 C CA 0.914 59.978 59.018 0.078 0.000 1.622 140 C CB -2.380 25.412 27.740 0.086 0.000 1.855 140 C HN 1.135 nan 8.230 nan 0.000 0.662 141 G N -0.208 108.658 108.800 0.109 0.000 2.594 141 G HA2 -0.216 3.706 3.960 -0.064 0.000 0.297 141 G HA3 -0.216 3.706 3.960 -0.064 0.000 0.297 141 G C 0.439 175.496 174.900 0.262 0.000 1.273 141 G CA 0.568 45.750 45.100 0.136 0.000 0.974 141 G HN 1.272 nan 8.290 nan 0.000 0.552 142 L N 1.205 122.555 121.223 0.212 0.000 2.265 142 L HA 0.059 4.360 4.340 -0.064 0.000 0.215 142 L C 2.934 179.864 176.870 0.100 0.000 1.117 142 L CA 2.558 57.520 54.840 0.202 0.000 0.782 142 L CB -0.531 41.603 42.059 0.126 0.000 0.914 142 L HN 0.585 nan 8.230 nan 0.000 0.441 143 R N -0.982 119.572 120.500 0.089 0.000 2.152 143 R HA -0.050 4.252 4.340 -0.064 0.000 0.232 143 R C 1.786 178.090 176.300 0.007 0.000 1.117 143 R CA 1.010 57.133 56.100 0.038 0.000 0.981 143 R CB -0.602 29.725 30.300 0.044 0.000 0.870 143 R HN 0.514 nan 8.270 nan 0.000 0.451 144 G N -0.051 108.786 108.800 0.062 0.000 3.233 144 G HA2 0.288 4.210 3.960 -0.064 0.000 0.227 144 G HA3 0.288 4.210 3.960 -0.064 0.000 0.227 144 G C -0.032 174.673 174.900 -0.325 0.000 1.175 144 G CA -0.037 45.073 45.100 0.017 0.000 0.781 144 G HN 0.278 nan 8.290 nan 0.000 0.542 145 A N 0.016 122.510 122.820 -0.543 0.000 2.295 145 A HA 0.724 5.006 4.320 -0.064 0.000 0.318 145 A C -0.867 176.429 177.584 -0.480 0.000 1.134 145 A CA -0.601 50.839 52.037 -0.994 0.000 0.827 145 A CB 1.369 19.822 19.000 -0.912 0.000 1.136 145 A HN 0.439 nan 8.150 nan 0.000 0.493 146 L N 2.476 123.436 121.223 -0.438 0.000 2.280 146 L HA 0.585 4.887 4.340 -0.064 0.000 0.287 146 L C -0.874 175.889 176.870 -0.178 0.000 1.023 146 L CA -0.541 54.162 54.840 -0.229 0.000 0.819 146 L CB 1.111 43.069 42.059 -0.167 0.000 1.212 146 L HN 0.625 nan 8.230 nan 0.000 0.420 147 L N 4.964 126.114 121.223 -0.122 0.000 2.290 147 L HA 0.480 4.781 4.340 -0.064 0.000 0.284 147 L C -0.865 175.978 176.870 -0.045 0.000 1.078 147 L CA 0.337 55.133 54.840 -0.073 0.000 0.815 147 L CB 0.916 42.943 42.059 -0.054 0.000 1.162 147 L HN 0.701 nan 8.230 nan 0.000 0.435 148 D N 3.973 124.357 120.400 -0.026 0.000 2.425 148 D HA 0.437 5.039 4.640 -0.064 0.000 0.240 148 D C -1.277 175.026 176.300 0.005 0.000 1.080 148 D CA -0.163 53.830 54.000 -0.011 0.000 0.836 148 D CB 1.480 42.275 40.800 -0.008 0.000 1.125 148 D HN 0.289 nan 8.370 nan 0.000 0.525 149 V N 3.861 123.779 119.914 0.007 0.000 2.435 149 V HA 0.567 4.649 4.120 -0.064 0.000 0.290 149 V C 0.368 176.478 176.094 0.026 0.000 1.030 149 V CA -0.769 61.541 62.300 0.016 0.000 0.881 149 V CB 0.979 32.807 31.823 0.008 0.000 0.983 149 V HN 0.873 nan 8.190 nan 0.000 0.445 150 C N 2.957 122.279 119.300 0.036 0.000 3.171 150 C HA 0.934 5.356 4.460 -0.064 0.000 0.308 150 C C -0.717 174.308 174.990 0.058 0.000 1.334 150 C CA -0.782 58.264 59.018 0.047 0.000 1.473 150 C CB 1.296 29.057 27.740 0.035 0.000 1.866 150 C HN 0.579 nan 8.230 nan 0.000 0.465 151 V N 1.764 121.727 119.914 0.081 0.000 2.444 151 V HA 0.454 4.536 4.120 -0.064 0.000 0.294 151 V C -0.255 175.894 176.094 0.092 0.000 1.022 151 V CA -0.051 62.304 62.300 0.091 0.000 0.850 151 V CB 1.408 33.294 31.823 0.104 0.000 0.992 151 V HN 0.937 nan 8.190 nan 0.000 0.426 152 E N 3.418 123.655 120.200 0.060 0.000 2.167 152 E HA 0.343 4.654 4.350 -0.064 0.000 0.284 152 E C -0.532 176.101 176.600 0.056 0.000 1.016 152 E CA -0.232 56.186 56.400 0.029 0.000 0.817 152 E CB 1.506 31.216 29.700 0.017 0.000 1.080 152 E HN 0.597 nan 8.360 nan 0.000 0.397 153 Q N 2.804 122.639 119.800 0.059 0.000 2.413 153 Q HA 0.341 4.642 4.340 -0.064 0.000 0.258 153 Q C 0.349 176.371 176.000 0.038 0.000 1.037 153 Q CA 0.080 55.929 55.803 0.076 0.000 0.764 153 Q CB 0.995 29.822 28.738 0.148 0.000 1.217 153 Q HN 0.831 nan 8.270 nan 0.000 0.490 154 G N 3.692 112.507 108.800 0.026 0.000 2.601 154 G HA2 -0.370 3.552 3.960 -0.064 0.000 0.306 154 G HA3 -0.370 3.552 3.960 -0.064 0.000 0.306 154 G C 0.666 175.564 174.900 -0.004 0.000 1.172 154 G CA 0.487 45.594 45.100 0.013 0.000 0.966 154 G HN 0.565 nan 8.290 nan 0.000 0.542 155 K N 0.967 121.359 120.400 -0.013 0.000 2.202 155 K HA 0.254 4.535 4.320 -0.064 0.000 0.201 155 K C 1.601 178.163 176.600 -0.063 0.000 1.051 155 K CA 0.753 57.023 56.287 -0.028 0.000 0.977 155 K CB -0.265 32.222 32.500 -0.021 0.000 0.792 155 K HN 0.399 nan 8.250 nan 0.000 0.469 156 S N 0.963 116.608 115.700 -0.092 0.000 2.560 156 S HA 0.006 4.438 4.470 -0.064 0.000 0.284 156 S C 0.101 174.517 174.600 -0.308 0.000 1.327 156 S CA -0.387 57.684 58.200 -0.216 0.000 1.055 156 S CB 0.723 63.763 63.200 -0.266 0.000 0.868 156 S HN 0.317 nan 8.310 nan 0.000 0.506 157 C N 5.874 124.963 119.300 -0.351 0.000 2.316 157 C HA 0.390 4.812 4.460 -0.064 0.000 0.324 157 C C -0.692 174.124 174.990 -0.290 0.000 1.226 157 C CA -0.765 58.102 59.018 -0.253 0.000 1.450 157 C CB -0.941 26.734 27.740 -0.109 0.000 2.123 157 C HN 0.858 nan 8.230 nan 0.000 0.454 158 H N 3.440 122.516 119.070 0.009 0.000 2.594 158 H HA 0.215 4.768 4.556 -0.005 0.000 0.304 158 H C 0.329 175.661 175.328 0.006 0.000 1.068 158 H CA 0.196 56.248 56.048 0.007 0.000 1.308 158 H CB 1.839 31.604 29.762 0.006 0.000 1.409 158 H HN 0.671 nan 8.280 nan 0.000 0.460 159 S N 2.680 118.444 115.700 0.107 0.000 2.488 159 S HA 0.098 4.529 4.470 -0.064 0.000 0.278 159 S C 1.372 176.007 174.600 0.059 0.000 1.259 159 S CA -0.548 57.689 58.200 0.062 0.000 1.061 159 S CB -0.059 63.164 63.200 0.039 0.000 0.910 159 S HN 0.527 nan 8.310 nan 0.000 0.491 160 V N 2.977 122.917 119.914 0.044 0.000 3.523 160 V HA 0.687 4.769 4.120 -0.064 0.000 0.255 160 V C 0.878 176.979 176.094 0.012 0.000 1.226 160 V CA 0.696 63.012 62.300 0.027 0.000 1.092 160 V CB -0.523 31.315 31.823 0.025 0.000 0.817 160 V HN 0.996 nan 8.190 nan 0.000 0.458 161 G N -0.528 108.278 108.800 0.010 0.000 2.338 161 G HA2 0.501 4.422 3.960 -0.064 0.000 0.295 161 G HA3 0.501 4.422 3.960 -0.064 0.000 0.295 161 G C -2.016 172.881 174.900 -0.005 0.000 1.461 161 G CA -0.403 44.697 45.100 0.000 0.000 0.817 161 G HN 0.372 nan 8.290 nan 0.000 0.556 162 Q N -0.864 118.929 119.800 -0.012 0.000 2.309 162 Q HA 0.708 5.009 4.340 -0.064 0.000 0.273 162 Q C -2.153 173.831 176.000 -0.027 0.000 1.040 162 Q CA -0.837 54.954 55.803 -0.020 0.000 0.834 162 Q CB 2.619 31.346 28.738 -0.018 0.000 1.345 162 Q HN 0.876 nan 8.270 nan 0.000 0.414 163 L N 2.418 123.619 121.223 -0.038 0.000 2.543 163 L HA 0.782 5.083 4.340 -0.064 0.000 0.265 163 L C -1.652 175.181 176.870 -0.062 0.000 0.945 163 L CA -0.100 54.715 54.840 -0.042 0.000 0.869 163 L CB 2.066 44.104 42.059 -0.035 0.000 1.294 163 L HN 0.692 nan 8.230 nan 0.000 0.405 164 A N 5.343 128.127 122.820 -0.060 0.000 2.396 164 A HA 0.424 4.706 4.320 -0.064 0.000 0.279 164 A C 0.939 178.484 177.584 -0.065 0.000 1.165 164 A CA -0.308 51.683 52.037 -0.077 0.000 0.824 164 A CB -0.012 18.950 19.000 -0.064 0.000 1.100 164 A HN 0.935 nan 8.150 nan 0.000 0.516 165 L N 0.982 122.157 121.223 -0.080 0.000 2.362 165 L HA 0.001 4.302 4.340 -0.064 0.000 0.219 165 L C 0.353 177.203 176.870 -0.033 0.000 1.134 165 L CA 0.844 55.652 54.840 -0.054 0.000 0.807 165 L CB -0.087 41.937 42.059 -0.059 0.000 0.927 165 L HN 0.647 nan 8.230 nan 0.000 0.447 166 D N -1.071 119.307 120.400 -0.036 0.000 2.479 166 D HA 0.202 4.804 4.640 -0.064 0.000 0.246 166 D C -2.045 174.243 176.300 -0.020 0.000 1.336 166 D CA -1.659 52.330 54.000 -0.019 0.000 0.967 166 D CB 2.008 42.803 40.800 -0.008 0.000 1.275 166 D HN -0.257 nan 8.370 nan 0.000 0.577 167 P HA -0.103 nan 4.420 nan 0.000 0.223 167 P C 1.044 178.338 177.300 -0.011 0.000 1.144 167 P CA 0.915 64.006 63.100 -0.015 0.000 0.783 167 P CB 0.273 31.966 31.700 -0.011 0.000 0.771 168 S N -2.529 113.167 115.700 -0.007 0.000 2.556 168 S HA 0.160 4.592 4.470 -0.064 0.000 0.216 168 S C 0.445 175.044 174.600 -0.002 0.000 0.970 168 S CA -0.179 58.019 58.200 -0.003 0.000 0.912 168 S CB -0.553 62.648 63.200 0.001 0.000 0.790 168 S HN -0.007 nan 8.310 nan 0.000 0.504 169 L N 1.659 122.878 121.223 -0.006 0.000 2.362 169 L HA 0.584 4.885 4.340 -0.064 0.000 0.271 169 L C -0.796 176.065 176.870 -0.015 0.000 1.002 169 L CA -1.229 53.608 54.840 -0.005 0.000 0.818 169 L CB 2.235 44.293 42.059 -0.000 0.000 1.298 169 L HN -0.081 nan 8.230 nan 0.000 0.420 170 V N 2.843 122.750 119.914 -0.011 0.000 2.455 170 V HA 0.181 4.263 4.120 -0.064 0.000 0.273 170 V C -1.971 174.105 176.094 -0.029 0.000 1.045 170 V CA -1.385 60.904 62.300 -0.018 0.000 0.976 170 V CB 0.705 32.523 31.823 -0.008 0.000 0.993 170 V HN 0.602 nan 8.190 nan 0.000 0.475 171 P HA 0.116 nan 4.420 nan 0.000 0.264 171 P C 0.738 177.999 177.300 -0.065 0.000 1.193 171 P CA 0.175 63.212 63.100 -0.104 0.000 0.763 171 P CB 0.519 32.136 31.700 -0.138 0.000 0.810 172 T N -0.373 114.169 114.554 -0.020 0.000 3.003 172 T HA 0.350 4.662 4.350 -0.064 0.000 0.261 172 T C 0.148 174.926 174.700 0.129 0.000 1.003 172 T CA -0.247 61.882 62.100 0.048 0.000 0.917 172 T CB -0.552 68.377 68.868 0.100 0.000 1.084 172 T HN 0.378 nan 8.240 nan 0.000 0.522 173 F N -0.541 119.349 119.950 -0.100 0.000 2.668 173 F HA 0.757 5.247 4.527 -0.062 0.000 0.309 173 F C -1.162 174.597 175.800 -0.068 0.000 1.117 173 F CA -1.449 56.488 58.000 -0.105 0.000 0.951 173 F CB 1.791 40.732 39.000 -0.099 0.000 1.323 173 F HN -0.020 nan 8.300 nan 0.000 0.451 174 Q N 2.432 122.229 119.800 -0.004 0.000 2.333 174 Q HA 0.635 4.937 4.340 -0.064 0.000 0.267 174 Q C -1.973 174.041 176.000 0.023 0.000 1.012 174 Q CA -0.848 54.910 55.803 -0.076 0.000 0.824 174 Q CB 2.044 30.762 28.738 -0.034 0.000 1.290 174 Q HN 0.898 nan 8.270 nan 0.000 0.449 175 L N 3.582 124.789 121.223 -0.027 0.000 2.294 175 L HA 0.421 4.722 4.340 -0.064 0.000 0.283 175 L C -0.549 176.337 176.870 0.028 0.000 1.015 175 L CA -0.568 54.301 54.840 0.048 0.000 0.831 175 L CB 1.766 43.862 42.059 0.062 0.000 1.217 175 L HN 0.624 nan 8.230 nan 0.000 0.420 176 T N 4.416 118.997 114.554 0.045 0.000 2.738 176 T HA 0.317 4.629 4.350 -0.064 0.000 0.298 176 T C -0.257 174.481 174.700 0.064 0.000 0.962 176 T CA -0.275 61.849 62.100 0.040 0.000 0.972 176 T CB 0.966 69.854 68.868 0.034 0.000 0.928 176 T HN 0.181 nan 8.240 nan 0.000 0.474 177 L N 6.372 127.632 121.223 0.062 0.000 2.260 177 L HA 0.504 4.805 4.340 -0.064 0.000 0.289 177 L C -0.681 176.243 176.870 0.090 0.000 1.057 177 L CA -0.296 54.600 54.840 0.093 0.000 0.811 177 L CB 0.643 42.739 42.059 0.060 0.000 1.184 177 L HN 0.379 nan 8.230 nan 0.000 0.429 178 V N 7.105 127.094 119.914 0.125 0.000 2.311 178 V HA 0.382 4.463 4.120 -0.064 0.000 0.275 178 V C 0.363 176.543 176.094 0.144 0.000 1.022 178 V CA -0.519 61.843 62.300 0.103 0.000 0.830 178 V CB 0.765 32.632 31.823 0.073 0.000 1.012 178 V HN 0.643 nan 8.190 nan 0.000 0.452 179 L N 5.185 126.473 121.223 0.109 0.000 2.400 179 L HA 0.724 5.025 4.340 -0.064 0.000 0.264 179 L C 0.296 177.221 176.870 0.091 0.000 1.061 179 L CA -0.815 54.092 54.840 0.112 0.000 0.799 179 L CB 1.112 43.209 42.059 0.062 0.000 1.240 179 L HN 0.512 nan 8.230 nan 0.000 0.461 180 R N 1.404 121.957 120.500 0.087 0.000 2.628 180 R HA 0.604 4.906 4.340 -0.064 0.000 0.288 180 R C -1.584 174.752 176.300 0.059 0.000 0.980 180 R CA -0.961 55.180 56.100 0.069 0.000 0.891 180 R CB 2.402 32.740 30.300 0.065 0.000 1.188 180 R HN 0.257 nan 8.270 nan 0.000 0.450 181 L N 2.419 123.676 121.223 0.057 0.000 2.305 181 L HA 0.337 4.638 4.340 -0.064 0.000 0.284 181 L C -0.746 176.150 176.870 0.043 0.000 1.013 181 L CA -0.419 54.450 54.840 0.048 0.000 0.819 181 L CB 1.346 43.437 42.059 0.053 0.000 1.227 181 L HN 0.454 nan 8.230 nan 0.000 0.417 182 D N 2.585 123.006 120.400 0.035 0.000 2.458 182 D HA 0.022 4.624 4.640 -0.064 0.000 0.243 182 D C 1.320 177.637 176.300 0.028 0.000 1.146 182 D CA 0.748 54.765 54.000 0.030 0.000 0.877 182 D CB 1.492 42.307 40.800 0.025 0.000 1.176 182 D HN 0.763 nan 8.370 nan 0.000 0.461 183 S N 2.358 118.074 115.700 0.027 0.000 2.400 183 S HA -0.339 4.093 4.470 -0.064 0.000 0.234 183 S C 1.972 176.586 174.600 0.023 0.000 1.049 183 S CA 1.677 59.893 58.200 0.026 0.000 1.039 183 S CB -0.512 62.701 63.200 0.022 0.000 0.856 183 S HN 0.637 nan 8.310 nan 0.000 0.465 184 R N 0.784 121.296 120.500 0.019 0.000 2.357 184 R HA 0.529 4.831 4.340 -0.064 0.000 0.202 184 R C 1.302 177.612 176.300 0.015 0.000 1.047 184 R CA 1.160 57.269 56.100 0.016 0.000 1.034 184 R CB -2.170 28.138 30.300 0.014 0.000 0.875 184 R HN 1.060 nan 8.270 nan 0.000 0.473 185 L N -0.847 120.387 121.223 0.018 0.000 2.385 185 L HA 0.584 4.886 4.340 -0.064 0.000 0.281 185 L C 1.255 178.133 176.870 0.014 0.000 1.106 185 L CA -0.663 54.186 54.840 0.016 0.000 0.856 185 L CB -1.751 40.319 42.059 0.019 0.000 1.186 185 L HN 0.805 nan 8.230 nan 0.000 0.453 186 W N 1.920 123.226 121.300 0.009 0.000 1.595 186 W HA 0.738 5.359 4.660 -0.064 0.000 0.396 186 W C -0.537 175.984 176.519 0.003 0.000 1.873 186 W CA 0.451 57.801 57.345 0.008 0.000 2.073 186 W CB -0.925 28.538 29.460 0.006 0.000 1.513 186 W HN 1.385 nan 8.180 nan 0.000 0.809 190 Q N 4.020 123.824 119.800 0.007 0.000 1.822 190 Q HA 0.509 4.811 4.340 -0.064 0.000 0.251 190 Q C 0.857 176.876 176.000 0.032 0.000 0.969 190 Q CA 0.728 56.541 55.803 0.016 0.000 0.875 190 Q CB 0.029 28.771 28.738 0.007 0.000 0.917 190 Q HN 0.886 nan 8.270 nan 0.000 0.428 191 G N -1.389 107.427 108.800 0.026 0.000 2.350 191 G HA2 0.095 4.016 3.960 -0.064 0.000 0.304 191 G HA3 0.095 4.016 3.960 -0.064 0.000 0.304 191 G C -0.495 174.394 174.900 -0.017 0.000 1.421 191 G CA -0.784 44.347 45.100 0.051 0.000 0.934 191 G HN 0.186 nan 8.290 nan 0.000 0.632 192 L N -0.646 120.507 121.223 -0.118 0.000 2.217 192 L HA 0.191 4.493 4.340 -0.064 0.000 0.211 192 L C 0.742 177.312 176.870 -0.500 0.000 1.107 192 L CA 0.945 55.536 54.840 -0.415 0.000 0.783 192 L CB -0.205 41.419 42.059 -0.724 0.000 0.919 192 L HN 0.374 nan 8.230 nan 0.000 0.442 193 F N -0.115 119.833 119.950 -0.003 0.000 2.329 193 F HA 0.168 4.660 4.527 -0.059 0.000 0.362 193 F C 0.549 176.347 175.800 -0.003 0.000 1.113 193 F CA -0.657 57.341 58.000 -0.003 0.000 1.212 193 F CB 0.196 39.195 39.000 -0.002 0.000 1.509 193 F HN -0.139 nan 8.300 nan 0.000 0.546 194 S N 0.346 116.096 115.700 0.083 0.000 2.790 194 S HA 0.670 5.102 4.470 -0.064 0.000 0.202 194 S C 0.306 174.934 174.600 0.047 0.000 1.383 194 S CA -0.597 57.636 58.200 0.055 0.000 1.026 194 S CB 0.261 63.470 63.200 0.015 0.000 1.253 194 S HN 0.590 nan 8.310 nan 0.000 0.489 206 Q N 0.878 120.677 119.800 -0.001 0.000 2.407 206 Q HA 0.528 4.830 4.340 -0.064 0.000 0.214 206 Q C -0.055 175.943 176.000 -0.003 0.000 1.043 206 Q CA -0.256 55.546 55.803 -0.001 0.000 0.983 206 Q CB 0.892 29.631 28.738 0.000 0.000 1.211 206 Q HN 0.790 nan 8.270 nan 0.000 0.564 207 S N 0.405 116.104 115.700 -0.002 0.000 2.616 207 S HA 0.525 4.956 4.470 -0.064 0.000 0.277 207 S C -0.103 174.496 174.600 -0.001 0.000 1.234 207 S CA -0.637 57.562 58.200 -0.003 0.000 1.028 207 S CB 0.510 63.709 63.200 -0.003 0.000 0.988 207 S HN 0.290 nan 8.310 nan 0.000 0.522 208 L N 2.267 123.489 121.223 -0.001 0.000 2.341 208 L HA 0.539 4.841 4.340 -0.064 0.000 0.278 208 L C 0.427 177.299 176.870 0.004 0.000 1.005 208 L CA -0.771 54.071 54.840 0.003 0.000 0.818 208 L CB 1.814 43.874 42.059 0.003 0.000 1.259 208 L HN 0.670 nan 8.230 nan 0.000 0.418 209 T N 1.215 115.773 114.554 0.007 0.000 2.829 209 T HA 0.642 4.953 4.350 -0.064 0.000 0.282 209 T C -0.107 174.602 174.700 0.014 0.000 0.990 209 T CA -0.675 61.429 62.100 0.008 0.000 1.028 209 T CB 0.852 69.724 68.868 0.007 0.000 0.951 209 T HN 0.340 nan 8.240 nan 0.000 0.460 210 L N 2.929 124.161 121.223 0.014 0.000 2.453 210 L HA 0.396 4.698 4.340 -0.064 0.000 0.261 210 L C 1.350 178.239 176.870 0.032 0.000 1.179 210 L CA -0.735 54.120 54.840 0.024 0.000 0.813 210 L CB 0.706 42.778 42.059 0.021 0.000 1.110 210 L HN 0.838 nan 8.230 nan 0.000 0.466 211 S N -0.453 115.274 115.700 0.046 0.000 2.589 211 S HA 0.019 4.450 4.470 -0.064 0.000 0.265 211 S C 1.175 175.820 174.600 0.076 0.000 1.342 211 S CA -0.027 58.207 58.200 0.056 0.000 1.005 211 S CB 0.821 64.057 63.200 0.061 0.000 0.909 211 S HN 0.778 nan 8.310 nan 0.000 0.555 212 T N 0.498 115.103 114.554 0.084 0.000 3.148 212 T HA 0.273 4.584 4.350 -0.064 0.000 0.253 212 T C 0.814 175.644 174.700 0.216 0.000 1.134 212 T CA 0.184 62.356 62.100 0.120 0.000 1.051 212 T CB -0.456 68.467 68.868 0.091 0.000 0.959 212 T HN 0.696 nan 8.240 nan 0.000 0.525 213 G N 1.512 110.414 108.800 0.170 0.000 2.353 213 G HA2 0.553 4.474 3.960 -0.064 0.000 0.284 213 G HA3 0.553 4.474 3.960 -0.064 0.000 0.284 213 G C -0.833 174.214 174.900 0.246 0.000 1.172 213 G CA -0.951 44.241 45.100 0.152 0.000 0.854 213 G HN 0.529 nan 8.290 nan 0.000 0.485 214 F N 0.084 120.042 119.950 0.013 0.000 2.741 214 F HA 0.822 5.310 4.527 -0.065 0.000 0.313 214 F C -0.921 174.887 175.800 0.014 0.000 1.153 214 F CA -1.793 56.215 58.000 0.014 0.000 0.931 214 F CB 1.478 40.487 39.000 0.016 0.000 1.335 214 F HN 0.452 nan 8.300 nan 0.000 0.460 215 R N 1.091 121.617 120.500 0.043 0.000 2.744 215 R HA 0.814 5.115 4.340 -0.064 0.000 0.279 215 R C -2.003 174.379 176.300 0.136 0.000 0.977 215 R CA -1.272 54.792 56.100 -0.061 0.000 0.906 215 R CB 2.768 33.046 30.300 -0.037 0.000 1.197 215 R HN 0.617 nan 8.270 nan 0.000 0.463 216 V N 4.086 124.058 119.914 0.096 0.000 2.531 216 V HA 0.471 4.553 4.120 -0.064 0.000 0.301 216 V C -0.731 175.405 176.094 0.072 0.000 1.034 216 V CA -0.768 61.612 62.300 0.133 0.000 0.865 216 V CB 1.779 33.718 31.823 0.194 0.000 0.995 216 V HN 0.538 nan 8.190 nan 0.000 0.424 217 I N 4.484 125.093 120.570 0.065 0.000 2.362 217 I HA 0.463 4.594 4.170 -0.064 0.000 0.289 217 I C -0.015 176.140 176.117 0.063 0.000 0.994 217 I CA -0.257 61.072 61.300 0.048 0.000 1.158 217 I CB 1.595 39.616 38.000 0.035 0.000 1.315 217 I HN 0.520 nan 8.210 nan 0.000 0.451 218 K N 6.738 127.176 120.400 0.063 0.000 2.156 218 K HA 0.579 4.861 4.320 -0.064 0.000 0.271 218 K C -0.675 175.966 176.600 0.069 0.000 0.995 218 K CA -0.719 55.623 56.287 0.092 0.000 0.890 218 K CB 1.015 33.563 32.500 0.079 0.000 1.073 218 K HN 0.637 nan 8.250 nan 0.000 0.454 219 K N 3.706 124.160 120.400 0.089 0.000 2.565 219 K HA 0.231 4.512 4.320 -0.064 0.000 0.249 219 K C -1.332 175.293 176.600 0.041 0.000 0.958 219 K CA -0.852 55.469 56.287 0.056 0.000 0.806 219 K CB 1.358 33.886 32.500 0.047 0.000 1.194 219 K HN 0.361 nan 8.250 nan 0.000 0.434 220 K N 2.860 123.242 120.400 -0.031 0.000 2.414 220 K HA 0.212 4.493 4.320 -0.064 0.000 0.272 220 K C -0.438 175.930 176.600 -0.387 0.000 0.993 220 K CA 0.082 56.245 56.287 -0.206 0.000 0.964 220 K CB 0.473 32.763 32.500 -0.350 0.000 0.925 220 K HN 0.469 nan 8.250 nan 0.000 0.487 221 L N 3.911 124.893 121.223 -0.401 0.000 2.322 221 L HA 0.432 4.734 4.340 -0.064 0.000 0.279 221 L C -0.623 175.930 176.870 -0.527 0.000 1.036 221 L CA -0.827 53.814 54.840 -0.332 0.000 0.807 221 L CB 0.640 42.620 42.059 -0.131 0.000 1.226 221 L HN 0.558 nan 8.230 nan 0.000 0.433 222 Y N 0.000 120.316 120.300 0.026 0.000 2.660 222 Y HA 0.000 4.512 4.550 -0.064 0.000 0.201 222 Y CA 0.000 58.112 58.100 0.019 0.000 1.940 222 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 222 Y HN 0.000 nan 8.280 nan 0.000 0.758