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_A DATA FIRST_RESID 89 DATA SEQUENCE DEHLCANLXQ LLQESLAQAR LGSRRPARLL XPSQLVSQVG KELLRLAYSE DATA SEQUENCE PCGLRGALLD VCVEQGKSCH SVGQLALDPS LVPTFQLTLV LRLDSRLWXK DATA SEQUENCE IQGLFSSANS PXXXXXSQSL TLSTGFRVIK KKLY 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 89 D HA 0.000 nan 4.640 nan 0.000 0.175 89 D C 0.000 176.304 176.300 0.007 0.000 2.045 89 D CA 0.000 54.003 54.000 0.006 0.000 0.868 89 D CB 0.000 40.714 40.800 -0.144 0.000 0.688 90 E N 0.561 120.761 120.200 0.001 0.000 2.077 90 E HA -0.179 4.174 4.350 0.004 0.000 0.193 90 E C 1.353 177.976 176.600 0.038 0.000 0.989 90 E CA 1.213 57.607 56.400 -0.010 0.000 0.800 90 E CB -0.683 28.978 29.700 -0.066 0.000 0.746 90 E HN 0.548 nan 8.360 nan 0.000 0.452 91 H N 0.310 119.397 119.070 0.028 0.000 2.395 91 H HA 0.010 4.568 4.556 0.003 0.000 0.299 91 H C 2.231 177.561 175.328 0.004 0.000 1.070 91 H CA 0.707 56.764 56.048 0.014 0.000 1.356 91 H CB 0.128 29.898 29.762 0.014 0.000 1.401 91 H HN 0.049 nan 8.280 nan 0.000 0.524 92 L N 0.460 121.751 121.223 0.114 0.000 2.042 92 L HA -0.194 4.148 4.340 0.004 0.000 0.210 92 L C 2.505 179.391 176.870 0.027 0.000 1.076 92 L CA 1.471 56.340 54.840 0.049 0.000 0.749 92 L CB -0.785 41.284 42.059 0.016 0.000 0.893 92 L HN 0.375 nan 8.230 nan 0.000 0.432 93 C N -0.750 118.564 119.300 0.023 0.000 2.446 93 C HA 0.005 4.467 4.460 0.004 0.000 0.277 93 C C 2.998 177.998 174.990 0.017 0.000 1.275 93 C CA 0.648 59.671 59.018 0.008 0.000 1.727 93 C CB -1.332 26.411 27.740 0.004 0.000 2.010 93 C HN 0.707 nan 8.230 nan 0.000 0.486 94 A N 1.149 123.996 122.820 0.045 0.000 1.883 94 A HA -0.191 4.132 4.320 0.004 0.000 0.217 94 A C 1.941 179.536 177.584 0.018 0.000 1.186 94 A CA 2.293 54.354 52.037 0.040 0.000 0.624 94 A CB -0.802 18.245 19.000 0.078 0.000 0.822 94 A HN 0.703 nan 8.150 nan 0.000 0.444 95 N N -0.329 118.384 118.700 0.022 0.000 2.120 95 N HA -0.066 4.676 4.740 0.004 0.000 0.188 95 N C 0.920 176.425 175.510 -0.007 0.000 1.024 95 N CA 0.743 53.794 53.050 0.003 0.000 0.852 95 N CB -0.857 37.633 38.487 0.005 0.000 1.003 95 N HN 0.501 nan 8.380 nan 0.000 0.424 99 L N 1.201 122.411 121.223 -0.022 0.000 2.042 99 L HA -0.109 4.234 4.340 0.004 0.000 0.210 99 L C 2.156 179.011 176.870 -0.025 0.000 1.076 99 L CA 1.500 56.326 54.840 -0.022 0.000 0.749 99 L CB -0.506 41.539 42.059 -0.023 0.000 0.893 99 L HN 0.350 nan 8.230 nan 0.000 0.432 100 L N -0.129 121.076 121.223 -0.029 0.000 2.046 100 L HA -0.239 4.104 4.340 0.004 0.000 0.208 100 L C 2.543 179.396 176.870 -0.029 0.000 1.077 100 L CA 1.783 56.605 54.840 -0.031 0.000 0.747 100 L CB -0.553 41.481 42.059 -0.040 0.000 0.896 100 L HN 0.250 nan 8.230 nan 0.000 0.432 101 Q N -0.672 119.111 119.800 -0.029 0.000 2.119 101 Q HA -0.211 4.132 4.340 0.004 0.000 0.201 101 Q C 2.082 178.069 176.000 -0.021 0.000 0.972 101 Q CA 1.802 57.589 55.803 -0.026 0.000 0.847 101 Q CB -0.175 28.548 28.738 -0.025 0.000 0.903 101 Q HN 0.637 nan 8.270 nan 0.000 0.433 102 E N 0.291 120.479 120.200 -0.020 0.000 2.110 102 E HA -0.172 4.180 4.350 0.004 0.000 0.193 102 E C 2.088 178.677 176.600 -0.018 0.000 0.988 102 E CA 1.169 57.558 56.400 -0.018 0.000 0.804 102 E CB -0.072 29.618 29.700 -0.018 0.000 0.745 102 E HN 0.151 nan 8.360 nan 0.000 0.458 103 S N 0.579 116.268 115.700 -0.019 0.000 2.355 103 S HA -0.099 4.373 4.470 0.004 0.000 0.222 103 S C 1.962 176.551 174.600 -0.017 0.000 1.031 103 S CA 0.794 58.983 58.200 -0.018 0.000 0.993 103 S CB -0.120 63.069 63.200 -0.019 0.000 0.859 103 S HN 0.176 nan 8.310 nan 0.000 0.453 104 L N 1.122 122.334 121.223 -0.018 0.000 2.291 104 L HA 0.081 4.423 4.340 0.004 0.000 0.214 104 L C 2.810 179.670 176.870 -0.018 0.000 1.120 104 L CA 0.843 55.673 54.840 -0.017 0.000 0.799 104 L CB -0.557 41.491 42.059 -0.018 0.000 0.925 104 L HN 0.423 nan 8.230 nan 0.000 0.446 105 A N -0.678 122.132 122.820 -0.018 0.000 2.172 105 A HA -0.135 4.188 4.320 0.004 0.000 0.216 105 A C 1.463 179.037 177.584 -0.017 0.000 1.154 105 A CA 1.096 53.123 52.037 -0.017 0.000 0.701 105 A CB -0.155 18.835 19.000 -0.016 0.000 0.789 105 A HN 0.551 nan 8.150 nan 0.000 0.465 106 Q N -0.672 119.117 119.800 -0.018 0.000 2.227 106 Q HA 0.438 4.780 4.340 0.004 0.000 0.332 106 Q C -0.415 175.572 176.000 -0.022 0.000 0.878 106 Q CA -0.237 55.554 55.803 -0.020 0.000 1.120 106 Q CB 1.020 29.748 28.738 -0.018 0.000 1.315 106 Q HN 0.468 nan 8.270 nan 0.000 0.414 107 A N 1.250 124.055 122.820 -0.025 0.000 2.388 107 A HA 0.471 4.793 4.320 0.004 0.000 0.257 107 A C -0.157 177.402 177.584 -0.041 0.000 1.095 107 A CA -0.071 51.949 52.037 -0.028 0.000 0.791 107 A CB 0.380 19.364 19.000 -0.027 0.000 1.029 107 A HN 0.371 nan 8.150 nan 0.000 0.489 108 R N 1.934 122.409 120.500 -0.042 0.000 2.288 108 R HA 0.399 4.742 4.340 0.004 0.000 0.326 108 R C -1.106 175.143 176.300 -0.085 0.000 0.959 108 R CA -0.162 55.904 56.100 -0.056 0.000 0.834 108 R CB 1.043 31.322 30.300 -0.036 0.000 1.157 108 R HN 0.658 nan 8.270 nan 0.000 0.470 109 L N 3.197 124.317 121.223 -0.172 0.000 2.589 109 L HA 0.354 4.697 4.340 0.004 0.000 0.244 109 L C 0.898 177.488 176.870 -0.466 0.000 1.159 109 L CA -0.192 54.408 54.840 -0.400 0.000 1.074 109 L CB 0.871 42.599 42.059 -0.551 0.000 1.391 109 L HN 1.089 nan 8.230 nan 0.000 0.423 110 G N 0.817 109.542 108.800 -0.125 0.000 2.195 110 G HA2 -0.252 3.710 3.960 0.004 0.000 0.224 110 G HA3 -0.252 3.710 3.960 0.004 0.000 0.224 110 G C 0.140 175.038 174.900 -0.003 0.000 0.990 110 G CA 0.165 45.278 45.100 0.021 0.000 0.639 110 G HN 0.658 nan 8.290 nan 0.000 0.514 111 S N -1.989 113.688 115.700 -0.038 0.000 2.752 111 S HA 0.765 5.237 4.470 0.004 0.000 0.284 111 S C 0.707 175.288 174.600 -0.032 0.000 1.189 111 S CA -0.233 57.950 58.200 -0.028 0.000 0.835 111 S CB 1.295 64.475 63.200 -0.033 0.000 1.192 111 S HN 0.070 nan 8.310 nan 0.000 0.506 112 R N 0.480 120.963 120.500 -0.028 0.000 2.236 112 R HA 0.250 4.593 4.340 0.004 0.000 0.208 112 R C 0.867 177.148 176.300 -0.031 0.000 1.036 112 R CA 0.263 56.347 56.100 -0.027 0.000 1.001 112 R CB -1.036 29.249 30.300 -0.025 0.000 0.896 112 R HN 0.684 nan 8.270 nan 0.000 0.464 113 R N 3.084 123.562 120.500 -0.037 0.000 2.288 113 R HA 0.102 4.444 4.340 0.004 0.000 0.330 113 R C -2.084 174.192 176.300 -0.040 0.000 1.069 113 R CA -1.433 54.645 56.100 -0.037 0.000 0.941 113 R CB 0.378 30.655 30.300 -0.038 0.000 0.998 113 R HN -0.062 nan 8.270 nan 0.000 0.452 114 P HA 0.080 nan 4.420 nan 0.000 0.269 114 P C -1.361 175.918 177.300 -0.034 0.000 1.209 114 P CA -0.172 62.908 63.100 -0.033 0.000 0.776 114 P CB 1.368 33.053 31.700 -0.026 0.000 0.876 115 A N 3.028 125.826 122.820 -0.037 0.000 2.371 115 A HA 0.481 4.803 4.320 0.004 0.000 0.311 115 A C -0.039 177.530 177.584 -0.026 0.000 1.068 115 A CA -0.883 51.134 52.037 -0.033 0.000 0.744 115 A CB 1.150 20.125 19.000 -0.043 0.000 1.239 115 A HN 0.465 nan 8.150 nan 0.000 0.435 116 R N 2.195 122.683 120.500 -0.021 0.000 2.419 116 R HA 0.278 4.621 4.340 0.004 0.000 0.305 116 R C -1.205 175.086 176.300 -0.015 0.000 1.242 116 R CA -0.429 55.661 56.100 -0.017 0.000 1.105 116 R CB -0.217 30.075 30.300 -0.014 0.000 1.116 116 R HN 0.533 nan 8.270 nan 0.000 0.523 117 L N 4.992 126.206 121.223 -0.016 0.000 2.290 117 L HA 0.357 4.700 4.340 0.004 0.000 0.284 117 L C 0.172 177.035 176.870 -0.013 0.000 1.078 117 L CA 0.193 55.025 54.840 -0.013 0.000 0.815 117 L CB 1.065 43.117 42.059 -0.013 0.000 1.162 117 L HN 0.390 nan 8.230 nan 0.000 0.435 121 S N 0.014 115.710 115.700 -0.007 0.000 2.387 121 S HA -0.229 4.244 4.470 0.004 0.000 0.230 121 S C 1.559 176.154 174.600 -0.009 0.000 1.035 121 S CA 2.132 60.327 58.200 -0.009 0.000 1.014 121 S CB -0.031 63.168 63.200 -0.002 0.000 0.836 121 S HN 0.604 nan 8.310 nan 0.000 0.466 122 Q N -0.154 119.646 119.800 0.001 0.000 2.119 122 Q HA -0.131 4.212 4.340 0.004 0.000 0.201 122 Q C 2.192 178.190 176.000 -0.004 0.000 0.972 122 Q CA 1.457 57.267 55.803 0.010 0.000 0.847 122 Q CB -0.276 28.478 28.738 0.028 0.000 0.903 122 Q HN 0.517 nan 8.270 nan 0.000 0.433 123 L N 0.319 121.528 121.223 -0.022 0.000 2.046 123 L HA -0.142 4.201 4.340 0.004 0.000 0.208 123 L C 2.213 178.984 176.870 -0.164 0.000 1.077 123 L CA 1.393 56.180 54.840 -0.088 0.000 0.747 123 L CB -0.582 41.432 42.059 -0.075 0.000 0.896 123 L HN 0.108 nan 8.230 nan 0.000 0.432 124 V N -0.795 119.057 119.914 -0.104 0.000 2.332 124 V HA -0.309 3.814 4.120 0.004 0.000 0.248 124 V C 2.555 178.596 176.094 -0.088 0.000 1.055 124 V CA 1.965 64.205 62.300 -0.100 0.000 1.038 124 V CB -0.854 30.935 31.823 -0.057 0.000 0.651 124 V HN 0.528 nan 8.190 nan 0.000 0.450 125 S N -0.900 114.769 115.700 -0.053 0.000 2.345 125 S HA -0.237 4.236 4.470 0.004 0.000 0.220 125 S C 1.991 176.580 174.600 -0.018 0.000 1.031 125 S CA 1.467 59.654 58.200 -0.021 0.000 0.996 125 S CB -0.330 62.872 63.200 0.003 0.000 0.882 125 S HN 0.631 nan 8.310 nan 0.000 0.445 126 Q N 0.397 120.187 119.800 -0.016 0.000 2.084 126 Q HA -0.090 4.253 4.340 0.004 0.000 0.202 126 Q C 2.339 178.317 176.000 -0.037 0.000 0.978 126 Q CA 1.335 57.173 55.803 0.058 0.000 0.844 126 Q CB -0.389 28.476 28.738 0.212 0.000 0.898 126 Q HN 0.338 nan 8.270 nan 0.000 0.426 127 V N 0.347 120.027 119.914 -0.390 0.000 2.255 127 V HA -0.248 3.875 4.120 0.004 0.000 0.247 127 V C 2.263 178.273 176.094 -0.141 0.000 1.051 127 V CA 2.094 64.091 62.300 -0.505 0.000 1.018 127 V CB -1.247 30.241 31.823 -0.559 0.000 0.641 127 V HN 0.557 nan 8.190 nan 0.000 0.445 128 G N -0.719 108.024 108.800 -0.095 0.000 2.440 128 G HA2 -0.344 3.619 3.960 0.004 0.000 0.218 128 G HA3 -0.344 3.619 3.960 0.004 0.000 0.218 128 G C 1.653 176.567 174.900 0.023 0.000 1.154 128 G CA 1.211 46.295 45.100 -0.027 0.000 0.767 128 G HN 0.493 nan 8.290 nan 0.000 0.552 129 K N 0.152 120.578 120.400 0.043 0.000 2.063 129 K HA -0.143 4.180 4.320 0.004 0.000 0.208 129 K C 2.401 179.066 176.600 0.108 0.000 1.048 129 K CA 1.708 58.044 56.287 0.081 0.000 0.928 129 K CB -0.109 32.442 32.500 0.085 0.000 0.713 129 K HN 0.323 nan 8.250 nan 0.000 0.442 130 E N 0.680 120.962 120.200 0.136 0.000 2.107 130 E HA -0.111 4.242 4.350 0.004 0.000 0.191 130 E C 1.875 178.550 176.600 0.126 0.000 0.982 130 E CA 0.996 57.495 56.400 0.165 0.000 0.809 130 E CB -0.131 29.746 29.700 0.295 0.000 0.756 130 E HN 0.310 nan 8.360 nan 0.000 0.459 131 L N 0.053 121.333 121.223 0.096 0.000 2.012 131 L HA -0.196 4.146 4.340 0.004 0.000 0.210 131 L C 2.548 179.444 176.870 0.042 0.000 1.073 131 L CA 1.130 56.011 54.840 0.069 0.000 0.748 131 L CB -0.522 41.555 42.059 0.030 0.000 0.891 131 L HN 0.234 nan 8.230 nan 0.000 0.431 132 L N -0.600 120.642 121.223 0.032 0.000 2.017 132 L HA -0.242 4.101 4.340 0.004 0.000 0.208 132 L C 2.882 179.817 176.870 0.108 0.000 1.073 132 L CA 1.274 56.111 54.840 -0.005 0.000 0.745 132 L CB -0.511 41.620 42.059 0.119 0.000 0.894 132 L HN 0.262 nan 8.230 nan 0.000 0.432 133 R N 0.499 121.094 120.500 0.159 0.000 2.083 133 R HA -0.195 4.147 4.340 0.004 0.000 0.237 133 R C 2.306 178.672 176.300 0.111 0.000 1.137 133 R CA 1.601 57.801 56.100 0.167 0.000 0.951 133 R CB -0.266 30.102 30.300 0.113 0.000 0.851 133 R HN 0.315 nan 8.270 nan 0.000 0.434 134 L N -0.117 121.147 121.223 0.068 0.000 2.141 134 L HA -0.059 4.284 4.340 0.004 0.000 0.209 134 L C 2.565 179.396 176.870 -0.064 0.000 1.094 134 L CA 1.070 55.922 54.840 0.021 0.000 0.763 134 L CB -0.330 41.764 42.059 0.058 0.000 0.908 134 L HN 0.325 nan 8.230 nan 0.000 0.437 135 A N -1.289 121.499 122.820 -0.054 0.000 2.016 135 A HA -0.132 4.190 4.320 0.004 0.000 0.217 135 A C 1.906 179.362 177.584 -0.213 0.000 1.162 135 A CA 0.651 52.603 52.037 -0.141 0.000 0.662 135 A CB -0.589 18.407 19.000 -0.006 0.000 0.812 135 A HN 0.383 nan 8.150 nan 0.000 0.450 136 Y N 1.045 121.314 120.300 -0.052 0.000 2.574 136 Y HA -0.138 4.413 4.550 0.003 0.000 0.294 136 Y C 2.474 178.325 175.900 -0.081 0.000 1.142 136 Y CA 1.039 59.111 58.100 -0.048 0.000 1.314 136 Y CB 0.150 38.594 38.460 -0.025 0.000 0.991 136 Y HN 0.469 nan 8.280 nan 0.000 0.555 137 S N -1.345 114.352 115.700 -0.004 0.000 2.605 137 S HA 0.085 4.558 4.470 0.004 0.000 0.217 137 S C 0.099 174.613 174.600 -0.145 0.000 0.958 137 S CA -0.234 57.932 58.200 -0.057 0.000 0.919 137 S CB 0.006 63.166 63.200 -0.067 0.000 0.780 137 S HN 0.101 nan 8.310 nan 0.000 0.507 138 E N 2.730 122.793 120.200 -0.228 0.000 2.207 138 E HA 0.437 4.789 4.350 0.004 0.000 0.270 138 E C -2.868 173.669 176.600 -0.105 0.000 0.927 138 E CA -2.723 53.495 56.400 -0.304 0.000 0.799 138 E CB 0.977 30.169 29.700 -0.847 0.000 1.172 138 E HN 0.143 nan 8.360 nan 0.000 0.404 139 P HA -0.053 nan 4.420 nan 0.000 0.265 139 P C 0.027 177.369 177.300 0.070 0.000 1.193 139 P CA 0.138 63.251 63.100 0.022 0.000 0.765 139 P CB 0.402 32.120 31.700 0.030 0.000 0.823 140 C N 1.040 120.376 119.300 0.061 0.000 4.663 140 C HA -0.158 4.304 4.460 0.004 0.000 0.272 140 C C 1.582 176.617 174.990 0.074 0.000 1.566 140 C CA 1.129 60.188 59.018 0.068 0.000 1.735 140 C CB -2.360 25.425 27.740 0.074 0.000 1.857 140 C HN 1.157 nan 8.230 nan 0.000 0.674 141 G N -0.261 108.579 108.800 0.067 0.000 2.582 141 G HA2 -0.228 3.735 3.960 0.004 0.000 0.288 141 G HA3 -0.228 3.735 3.960 0.004 0.000 0.288 141 G C 0.422 175.395 174.900 0.121 0.000 1.247 141 G CA 0.585 45.688 45.100 0.004 0.000 0.972 141 G HN 1.263 nan 8.290 nan 0.000 0.557 142 L N 1.250 122.457 121.223 -0.026 0.000 2.265 142 L HA 0.076 4.419 4.340 0.004 0.000 0.215 142 L C 2.933 179.796 176.870 -0.011 0.000 1.117 142 L CA 2.559 57.411 54.840 0.020 0.000 0.782 142 L CB -0.507 41.494 42.059 -0.096 0.000 0.914 142 L HN 0.581 nan 8.230 nan 0.000 0.441 143 R N -0.974 119.523 120.500 -0.004 0.000 2.193 143 R HA -0.045 4.298 4.340 0.004 0.000 0.229 143 R C 1.768 178.041 176.300 -0.046 0.000 1.110 143 R CA 0.952 57.039 56.100 -0.022 0.000 0.988 143 R CB -0.572 29.727 30.300 -0.001 0.000 0.871 143 R HN 0.513 nan 8.270 nan 0.000 0.458 144 G N -0.007 108.793 108.800 0.000 0.000 3.233 144 G HA2 0.280 4.242 3.960 0.004 0.000 0.227 144 G HA3 0.280 4.242 3.960 0.004 0.000 0.227 144 G C -0.019 174.600 174.900 -0.468 0.000 1.175 144 G CA -0.082 44.986 45.100 -0.052 0.000 0.781 144 G HN 0.268 nan 8.290 nan 0.000 0.542 145 A N 0.148 122.586 122.820 -0.637 0.000 2.310 145 A HA 0.697 5.019 4.320 0.004 0.000 0.299 145 A C -0.837 176.440 177.584 -0.510 0.000 1.147 145 A CA -0.546 50.875 52.037 -1.027 0.000 0.818 145 A CB 1.279 19.825 19.000 -0.756 0.000 1.096 145 A HN 0.391 nan 8.150 nan 0.000 0.495 146 L N 2.964 123.910 121.223 -0.462 0.000 2.276 146 L HA 0.560 4.903 4.340 0.004 0.000 0.286 146 L C -0.794 175.964 176.870 -0.187 0.000 1.024 146 L CA -0.544 54.149 54.840 -0.246 0.000 0.826 146 L CB 1.064 43.012 42.059 -0.186 0.000 1.211 146 L HN 0.638 nan 8.230 nan 0.000 0.422 147 L N 4.988 126.131 121.223 -0.133 0.000 2.290 147 L HA 0.471 4.814 4.340 0.004 0.000 0.284 147 L C -0.867 175.970 176.870 -0.054 0.000 1.078 147 L CA 0.333 55.123 54.840 -0.084 0.000 0.815 147 L CB 0.945 42.962 42.059 -0.069 0.000 1.162 147 L HN 0.685 nan 8.230 nan 0.000 0.435 148 D N 4.061 124.442 120.400 -0.033 0.000 2.471 148 D HA 0.410 5.053 4.640 0.004 0.000 0.245 148 D C -1.303 174.997 176.300 -0.001 0.000 1.116 148 D CA -0.171 53.819 54.000 -0.017 0.000 0.853 148 D CB 1.377 42.169 40.800 -0.013 0.000 1.123 148 D HN 0.277 nan 8.370 nan 0.000 0.540 149 V N 3.773 123.687 119.914 0.000 0.000 2.435 149 V HA 0.570 4.693 4.120 0.004 0.000 0.290 149 V C 0.410 176.517 176.094 0.022 0.000 1.030 149 V CA -0.768 61.538 62.300 0.010 0.000 0.881 149 V CB 0.992 32.815 31.823 0.000 0.000 0.983 149 V HN 0.860 nan 8.190 nan 0.000 0.445 150 C N 2.901 122.221 119.300 0.034 0.000 3.090 150 C HA 0.929 5.392 4.460 0.004 0.000 0.305 150 C C -0.698 174.327 174.990 0.060 0.000 1.292 150 C CA -0.802 58.244 59.018 0.047 0.000 1.482 150 C CB 1.235 28.998 27.740 0.038 0.000 1.897 150 C HN 0.572 nan 8.230 nan 0.000 0.469 151 V N 1.817 121.782 119.914 0.085 0.000 2.444 151 V HA 0.409 4.531 4.120 0.004 0.000 0.294 151 V C -0.098 176.067 176.094 0.119 0.000 1.022 151 V CA -0.053 62.303 62.300 0.093 0.000 0.850 151 V CB 1.446 33.319 31.823 0.084 0.000 0.992 151 V HN 0.948 nan 8.190 nan 0.000 0.426 152 E N 3.823 124.074 120.200 0.084 0.000 2.299 152 E HA 0.190 4.543 4.350 0.004 0.000 0.272 152 E C -0.417 176.242 176.600 0.098 0.000 1.043 152 E CA -0.107 56.335 56.400 0.069 0.000 0.895 152 E CB 0.685 30.412 29.700 0.045 0.000 1.011 152 E HN 0.472 nan 8.360 nan 0.000 0.432 153 Q N 2.497 122.373 119.800 0.126 0.000 2.607 153 Q HA 0.226 4.569 4.340 0.004 0.000 0.247 153 Q C 0.343 176.395 176.000 0.087 0.000 1.033 153 Q CA -0.041 55.846 55.803 0.139 0.000 0.769 153 Q CB 1.419 30.317 28.738 0.266 0.000 1.169 153 Q HN 0.911 nan 8.270 nan 0.000 0.508 154 G N 1.983 110.814 108.800 0.052 0.000 2.557 154 G HA2 -0.509 3.454 3.960 0.004 0.000 0.292 154 G HA3 -0.509 3.454 3.960 0.004 0.000 0.292 154 G C 0.740 175.650 174.900 0.015 0.000 1.162 154 G CA 0.606 45.726 45.100 0.032 0.000 0.964 154 G HN 0.561 nan 8.290 nan 0.000 0.541 155 K N 0.085 120.489 120.400 0.006 0.000 2.361 155 K HA 0.692 5.014 4.320 0.004 0.000 0.196 155 K C 1.542 178.118 176.600 -0.040 0.000 1.039 155 K CA 1.823 58.103 56.287 -0.012 0.000 1.001 155 K CB -0.077 32.417 32.500 -0.009 0.000 0.795 155 K HN 1.160 nan 8.250 nan 0.000 0.495 156 S N -0.632 115.033 115.700 -0.059 0.000 2.610 156 S HA 0.437 4.910 4.470 0.004 0.000 0.273 156 S C -0.363 174.106 174.600 -0.217 0.000 1.274 156 S CA -0.560 57.532 58.200 -0.179 0.000 1.023 156 S CB 1.301 64.339 63.200 -0.269 0.000 0.962 156 S HN 0.532 nan 8.310 nan 0.000 0.523 157 C N 4.801 123.924 119.300 -0.295 0.000 2.356 157 C HA 0.412 4.874 4.460 0.004 0.000 0.324 157 C C -0.670 174.175 174.990 -0.241 0.000 1.167 157 C CA -0.680 58.227 59.018 -0.185 0.000 1.420 157 C CB -1.155 26.536 27.740 -0.081 0.000 2.036 157 C HN 0.882 nan 8.230 nan 0.000 0.435 158 H N 3.099 122.173 119.070 0.007 0.000 2.527 158 H HA 0.233 4.791 4.556 0.004 0.000 0.321 158 H C 0.346 175.676 175.328 0.004 0.000 1.087 158 H CA 0.176 56.226 56.048 0.004 0.000 1.337 158 H CB 1.967 31.731 29.762 0.003 0.000 1.440 158 H HN 0.671 nan 8.280 nan 0.000 0.490 159 S N 2.497 118.258 115.700 0.103 0.000 2.505 159 S HA 0.106 4.578 4.470 0.004 0.000 0.276 159 S C 1.089 175.723 174.600 0.057 0.000 1.274 159 S CA -0.663 57.573 58.200 0.059 0.000 1.053 159 S CB 0.299 63.520 63.200 0.034 0.000 0.919 159 S HN 0.416 nan 8.310 nan 0.000 0.490 160 V N 4.720 124.657 119.914 0.039 0.000 2.672 160 V HA 0.444 4.567 4.120 0.004 0.000 0.242 160 V C 1.361 177.460 176.094 0.008 0.000 1.059 160 V CA 1.076 63.389 62.300 0.022 0.000 1.081 160 V CB -0.421 31.412 31.823 0.016 0.000 0.752 160 V HN 1.067 nan 8.190 nan 0.000 0.472 161 G N -0.905 107.898 108.800 0.004 0.000 2.316 161 G HA2 0.443 4.406 3.960 0.004 0.000 0.296 161 G HA3 0.443 4.406 3.960 0.004 0.000 0.296 161 G C -1.852 173.042 174.900 -0.011 0.000 1.399 161 G CA -0.491 44.606 45.100 -0.005 0.000 0.833 161 G HN 0.062 nan 8.290 nan 0.000 0.565 162 Q N -1.067 118.722 119.800 -0.018 0.000 2.389 162 Q HA 0.751 5.094 4.340 0.004 0.000 0.277 162 Q C -2.007 173.971 176.000 -0.036 0.000 1.082 162 Q CA -0.911 54.875 55.803 -0.028 0.000 0.810 162 Q CB 2.685 31.407 28.738 -0.027 0.000 1.374 162 Q HN 0.844 nan 8.270 nan 0.000 0.422 163 L N 2.007 123.200 121.223 -0.049 0.000 2.543 163 L HA 0.730 5.073 4.340 0.004 0.000 0.265 163 L C -1.631 175.193 176.870 -0.076 0.000 0.945 163 L CA -0.120 54.688 54.840 -0.054 0.000 0.869 163 L CB 1.943 43.974 42.059 -0.048 0.000 1.294 163 L HN 0.689 nan 8.230 nan 0.000 0.405 164 A N 5.208 127.983 122.820 -0.074 0.000 2.454 164 A HA 0.413 4.735 4.320 0.004 0.000 0.260 164 A C 0.917 178.450 177.584 -0.085 0.000 1.106 164 A CA -0.251 51.730 52.037 -0.093 0.000 0.780 164 A CB 0.095 19.049 19.000 -0.077 0.000 1.044 164 A HN 0.937 nan 8.150 nan 0.000 0.498 165 L N 0.904 122.063 121.223 -0.107 0.000 2.291 165 L HA 0.046 4.388 4.340 0.004 0.000 0.214 165 L C 0.326 177.159 176.870 -0.060 0.000 1.120 165 L CA 0.826 55.615 54.840 -0.084 0.000 0.799 165 L CB -0.034 41.964 42.059 -0.102 0.000 0.925 165 L HN 0.692 nan 8.230 nan 0.000 0.446 166 D N -0.985 119.378 120.400 -0.061 0.000 2.602 166 D HA 0.201 4.843 4.640 0.004 0.000 0.245 166 D C -2.075 174.203 176.300 -0.036 0.000 1.325 166 D CA -1.625 52.351 54.000 -0.040 0.000 0.952 166 D CB 2.237 43.018 40.800 -0.032 0.000 1.317 166 D HN -0.251 nan 8.370 nan 0.000 0.577 167 P HA -0.087 nan 4.420 nan 0.000 0.219 167 P C 1.080 178.368 177.300 -0.020 0.000 1.146 167 P CA 0.886 63.971 63.100 -0.025 0.000 0.808 167 P CB 0.257 31.946 31.700 -0.019 0.000 0.779 168 S N -2.236 113.455 115.700 -0.016 0.000 2.593 168 S HA 0.136 4.609 4.470 0.004 0.000 0.217 168 S C 0.551 175.144 174.600 -0.011 0.000 0.966 168 S CA -0.079 58.114 58.200 -0.011 0.000 0.914 168 S CB -0.665 62.531 63.200 -0.006 0.000 0.776 168 S HN 0.002 nan 8.310 nan 0.000 0.523 169 L N 1.546 122.758 121.223 -0.018 0.000 2.342 169 L HA 0.581 4.924 4.340 0.004 0.000 0.271 169 L C -0.658 176.196 176.870 -0.027 0.000 1.008 169 L CA -1.233 53.596 54.840 -0.017 0.000 0.818 169 L CB 2.068 44.117 42.059 -0.016 0.000 1.296 169 L HN -0.088 nan 8.230 nan 0.000 0.427 170 V N 2.799 122.701 119.914 -0.021 0.000 2.455 170 V HA 0.184 4.307 4.120 0.004 0.000 0.273 170 V C -1.946 174.121 176.094 -0.045 0.000 1.045 170 V CA -1.323 60.959 62.300 -0.029 0.000 0.976 170 V CB 0.809 32.623 31.823 -0.015 0.000 0.993 170 V HN 0.605 nan 8.190 nan 0.000 0.475 171 P HA 0.150 nan 4.420 nan 0.000 0.268 171 P C 0.661 177.906 177.300 -0.092 0.000 1.204 171 P CA 0.085 63.106 63.100 -0.132 0.000 0.768 171 P CB 0.545 32.144 31.700 -0.168 0.000 0.842 172 T N -0.893 113.625 114.554 -0.060 0.000 3.003 172 T HA 0.356 4.709 4.350 0.004 0.000 0.261 172 T C 0.112 174.867 174.700 0.091 0.000 1.003 172 T CA -0.258 61.853 62.100 0.018 0.000 0.917 172 T CB -0.533 68.384 68.868 0.082 0.000 1.084 172 T HN 0.379 nan 8.240 nan 0.000 0.522 173 F N -0.255 119.631 119.950 -0.106 0.000 2.631 173 F HA 0.765 5.294 4.527 0.003 0.000 0.308 173 F C -1.119 174.636 175.800 -0.074 0.000 1.097 173 F CA -1.425 56.511 58.000 -0.107 0.000 0.952 173 F CB 1.827 40.772 39.000 -0.092 0.000 1.307 173 F HN -0.006 nan 8.300 nan 0.000 0.450 174 Q N 2.843 122.647 119.800 0.008 0.000 2.333 174 Q HA 0.626 4.968 4.340 0.004 0.000 0.267 174 Q C -1.983 174.038 176.000 0.036 0.000 1.012 174 Q CA -0.813 54.951 55.803 -0.065 0.000 0.824 174 Q CB 1.947 30.664 28.738 -0.034 0.000 1.290 174 Q HN 0.928 nan 8.270 nan 0.000 0.449 175 L N 3.848 125.062 121.223 -0.014 0.000 2.277 175 L HA 0.395 4.738 4.340 0.004 0.000 0.284 175 L C -0.503 176.383 176.870 0.026 0.000 1.028 175 L CA -0.556 54.314 54.840 0.050 0.000 0.835 175 L CB 1.625 43.719 42.059 0.058 0.000 1.215 175 L HN 0.643 nan 8.230 nan 0.000 0.425 176 T N 4.414 118.994 114.554 0.043 0.000 2.727 176 T HA 0.295 4.648 4.350 0.004 0.000 0.298 176 T C -0.208 174.528 174.700 0.060 0.000 0.942 176 T CA -0.243 61.880 62.100 0.038 0.000 0.997 176 T CB 0.817 69.705 68.868 0.034 0.000 0.917 176 T HN 0.177 nan 8.240 nan 0.000 0.487 177 L N 6.316 127.572 121.223 0.055 0.000 2.260 177 L HA 0.511 4.853 4.340 0.004 0.000 0.289 177 L C -0.674 176.247 176.870 0.084 0.000 1.057 177 L CA -0.272 54.618 54.840 0.084 0.000 0.811 177 L CB 0.754 42.840 42.059 0.045 0.000 1.184 177 L HN 0.368 nan 8.230 nan 0.000 0.429 178 V N 7.150 127.138 119.914 0.123 0.000 2.311 178 V HA 0.388 4.510 4.120 0.004 0.000 0.275 178 V C 0.347 176.525 176.094 0.141 0.000 1.022 178 V CA -0.486 61.876 62.300 0.103 0.000 0.830 178 V CB 0.894 32.764 31.823 0.078 0.000 1.012 178 V HN 0.657 nan 8.190 nan 0.000 0.452 179 L N 4.979 126.265 121.223 0.104 0.000 2.400 179 L HA 0.717 5.059 4.340 0.004 0.000 0.264 179 L C 0.177 177.099 176.870 0.087 0.000 1.061 179 L CA -0.874 54.029 54.840 0.104 0.000 0.799 179 L CB 1.310 43.403 42.059 0.056 0.000 1.240 179 L HN 0.492 nan 8.230 nan 0.000 0.461 180 R N 1.047 121.596 120.500 0.082 0.000 2.628 180 R HA 0.588 4.930 4.340 0.004 0.000 0.288 180 R C -1.460 174.873 176.300 0.054 0.000 0.980 180 R CA -0.663 55.478 56.100 0.067 0.000 0.891 180 R CB 2.366 32.706 30.300 0.065 0.000 1.188 180 R HN 0.423 nan 8.270 nan 0.000 0.450 181 L N 2.607 123.860 121.223 0.050 0.000 2.319 181 L HA 0.312 4.655 4.340 0.004 0.000 0.281 181 L C -0.684 176.207 176.870 0.035 0.000 1.005 181 L CA -0.757 54.106 54.840 0.038 0.000 0.828 181 L CB 1.661 43.740 42.059 0.033 0.000 1.227 181 L HN 0.648 nan 8.230 nan 0.000 0.415 182 D N 2.214 122.631 120.400 0.029 0.000 2.531 182 D HA -0.075 4.567 4.640 0.004 0.000 0.239 182 D C 1.272 177.586 176.300 0.023 0.000 1.144 182 D CA 0.288 54.303 54.000 0.025 0.000 0.869 182 D CB 1.379 42.191 40.800 0.021 0.000 1.160 182 D HN 0.654 nan 8.370 nan 0.000 0.484 183 S N 4.295 120.010 115.700 0.025 0.000 2.507 183 S HA -0.176 4.297 4.470 0.004 0.000 0.235 183 S C 1.615 176.226 174.600 0.018 0.000 0.988 183 S CA 0.280 58.495 58.200 0.025 0.000 0.944 183 S CB -0.107 63.110 63.200 0.028 0.000 0.762 183 S HN 0.626 nan 8.310 nan 0.000 0.526 184 R N 1.456 121.965 120.500 0.015 0.000 2.189 184 R HA 0.151 4.494 4.340 0.004 0.000 0.218 184 R C 1.758 178.063 176.300 0.009 0.000 1.074 184 R CA 0.737 56.844 56.100 0.011 0.000 0.991 184 R CB -0.935 29.371 30.300 0.011 0.000 0.883 184 R HN 0.446 nan 8.270 nan 0.000 0.457 185 L N -0.205 121.024 121.223 0.009 0.000 2.418 185 L HA 0.036 4.378 4.340 0.004 0.000 0.218 185 L C 2.193 179.063 176.870 0.001 0.000 1.125 185 L CA 0.482 55.326 54.840 0.005 0.000 0.835 185 L CB -1.151 40.912 42.059 0.006 0.000 0.953 185 L HN 0.359 nan 8.230 nan 0.000 0.454 189 I N 2.505 123.072 120.570 -0.005 0.000 2.906 189 I HA -0.130 4.043 4.170 0.004 0.000 0.302 189 I C 2.008 178.121 176.117 -0.008 0.000 1.220 189 I CA 0.572 61.866 61.300 -0.009 0.000 1.441 189 I CB 0.898 38.894 38.000 -0.006 0.000 1.336 189 I HN 0.771 nan 8.210 nan 0.000 0.565 190 Q N 5.009 124.799 119.800 -0.016 0.000 2.212 190 Q HA 0.106 4.448 4.340 0.004 0.000 0.199 190 Q C 0.842 176.836 176.000 -0.011 0.000 0.950 190 Q CA 0.828 56.623 55.803 -0.013 0.000 0.863 190 Q CB 0.371 29.096 28.738 -0.022 0.000 0.944 190 Q HN 0.983 nan 8.270 nan 0.000 0.465 191 G N -0.221 108.562 108.800 -0.028 0.000 2.707 191 G HA2 -0.218 3.745 3.960 0.004 0.000 0.686 191 G HA3 -0.218 3.745 3.960 0.004 0.000 0.686 191 G C -0.093 174.729 174.900 -0.131 0.000 1.315 191 G CA -0.280 44.796 45.100 -0.039 0.000 0.832 191 G HN 0.236 nan 8.290 nan 0.000 0.573 192 L N -0.518 120.528 121.223 -0.295 0.000 2.558 192 L HA 0.302 4.644 4.340 0.004 0.000 0.225 192 L C 0.684 177.101 176.870 -0.755 0.000 1.128 192 L CA 0.648 55.124 54.840 -0.606 0.000 0.868 192 L CB -0.072 41.441 42.059 -0.910 0.000 1.006 192 L HN 0.361 nan 8.230 nan 0.000 0.454 193 F N -1.221 118.728 119.950 -0.003 0.000 2.542 193 F HA 0.166 4.695 4.527 0.004 0.000 0.323 193 F C 1.132 176.930 175.800 -0.003 0.000 1.411 193 F CA -0.474 57.524 58.000 -0.003 0.000 1.124 193 F CB 0.381 39.380 39.000 -0.002 0.000 1.331 193 F HN -0.111 nan 8.300 nan 0.000 0.560 194 S N -2.609 113.141 115.700 0.084 0.000 2.578 194 S HA 0.067 4.539 4.470 0.004 0.000 0.231 194 S C 1.524 176.149 174.600 0.041 0.000 0.994 194 S CA 0.090 58.324 58.200 0.056 0.000 0.956 194 S CB -0.042 63.170 63.200 0.020 0.000 0.870 194 S HN 0.168 nan 8.310 nan 0.000 0.494 195 S N 2.720 118.450 115.700 0.050 0.000 2.359 195 S HA -0.046 4.426 4.470 0.004 0.000 0.223 195 S C 1.940 176.558 174.600 0.031 0.000 1.039 195 S CA 1.492 59.712 58.200 0.035 0.000 1.042 195 S CB -0.696 62.529 63.200 0.043 0.000 0.915 195 S HN 0.871 nan 8.310 nan 0.000 0.439 196 A N 1.457 124.300 122.820 0.039 0.000 2.265 196 A HA 0.161 4.484 4.320 0.004 0.000 0.213 196 A C 0.330 177.928 177.584 0.023 0.000 1.255 196 A CA -0.177 51.876 52.037 0.028 0.000 0.862 196 A CB -0.371 18.645 19.000 0.027 0.000 0.852 196 A HN 0.297 nan 8.150 nan 0.000 0.484 197 N N 0.455 119.169 118.700 0.024 0.000 2.529 197 N HA 0.247 4.990 4.740 0.004 0.000 0.278 197 N C -0.037 175.480 175.510 0.011 0.000 1.146 197 N CA 0.123 53.183 53.050 0.018 0.000 0.980 197 N CB 0.860 39.358 38.487 0.018 0.000 1.124 197 N HN 0.154 nan 8.380 nan 0.000 0.458 198 S N 1.817 117.522 115.700 0.009 0.000 2.579 198 S HA 0.234 4.706 4.470 0.004 0.000 0.275 198 S C -1.703 172.898 174.600 0.003 0.000 1.345 198 S CA -0.743 57.460 58.200 0.005 0.000 1.031 198 S CB 0.202 63.405 63.200 0.004 0.000 0.892 198 S HN 0.428 nan 8.310 nan 0.000 0.529 206 Q N 1.590 121.387 119.800 -0.005 0.000 2.317 206 Q HA 0.606 4.949 4.340 0.004 0.000 0.229 206 Q C 0.416 176.412 176.000 -0.006 0.000 0.984 206 Q CA -0.247 55.553 55.803 -0.004 0.000 0.911 206 Q CB 0.681 29.418 28.738 -0.003 0.000 1.217 206 Q HN 0.797 nan 8.270 nan 0.000 0.501 207 S N 0.337 116.033 115.700 -0.006 0.000 2.632 207 S HA 0.601 5.074 4.470 0.004 0.000 0.267 207 S C -0.551 174.046 174.600 -0.006 0.000 1.276 207 S CA -0.748 57.448 58.200 -0.007 0.000 0.998 207 S CB 0.442 63.638 63.200 -0.007 0.000 0.953 207 S HN 0.448 nan 8.310 nan 0.000 0.547 208 L N 1.256 122.475 121.223 -0.007 0.000 2.376 208 L HA 0.417 4.759 4.340 0.004 0.000 0.275 208 L C -0.388 176.481 176.870 -0.002 0.000 0.987 208 L CA -0.642 54.196 54.840 -0.004 0.000 0.828 208 L CB 2.190 44.245 42.059 -0.006 0.000 1.249 208 L HN 0.664 nan 8.230 nan 0.000 0.409 209 T N 4.020 118.575 114.554 0.001 0.000 2.771 209 T HA 0.481 4.834 4.350 0.004 0.000 0.291 209 T C 0.321 175.026 174.700 0.008 0.000 0.954 209 T CA -0.390 61.712 62.100 0.003 0.000 1.045 209 T CB 0.677 69.548 68.868 0.004 0.000 0.917 209 T HN 0.260 nan 8.240 nan 0.000 0.484 210 L N 2.278 123.506 121.223 0.009 0.000 2.464 210 L HA 0.274 4.616 4.340 0.004 0.000 0.264 210 L C 1.295 178.181 176.870 0.027 0.000 1.199 210 L CA -0.386 54.465 54.840 0.018 0.000 0.818 210 L CB 0.451 42.518 42.059 0.014 0.000 1.102 210 L HN 0.590 nan 8.230 nan 0.000 0.473 211 S N -0.435 115.290 115.700 0.040 0.000 2.589 211 S HA 0.024 4.497 4.470 0.004 0.000 0.265 211 S C 1.179 175.822 174.600 0.072 0.000 1.342 211 S CA -0.049 58.182 58.200 0.052 0.000 1.005 211 S CB 0.926 64.160 63.200 0.057 0.000 0.909 211 S HN 0.770 nan 8.310 nan 0.000 0.555 212 T N 0.648 115.251 114.554 0.081 0.000 3.081 212 T HA 0.267 4.619 4.350 0.004 0.000 0.255 212 T C 0.897 175.721 174.700 0.206 0.000 1.113 212 T CA 0.236 62.406 62.100 0.116 0.000 1.082 212 T CB -0.501 68.420 68.868 0.088 0.000 0.939 212 T HN 0.707 nan 8.240 nan 0.000 0.506 213 G N 1.499 110.394 108.800 0.158 0.000 2.415 213 G HA2 0.535 4.498 3.960 0.004 0.000 0.269 213 G HA3 0.535 4.498 3.960 0.004 0.000 0.269 213 G C -0.780 174.271 174.900 0.251 0.000 1.209 213 G CA -0.888 44.298 45.100 0.142 0.000 0.835 213 G HN 0.563 nan 8.290 nan 0.000 0.534 214 F N -0.308 119.649 119.950 0.012 0.000 2.773 214 F HA 0.813 5.343 4.527 0.004 0.000 0.314 214 F C -0.894 174.914 175.800 0.013 0.000 1.160 214 F CA -1.783 56.225 58.000 0.012 0.000 0.920 214 F CB 1.372 40.380 39.000 0.013 0.000 1.323 214 F HN 0.491 nan 8.300 nan 0.000 0.457 215 R N 1.012 121.553 120.500 0.069 0.000 2.744 215 R HA 0.841 5.184 4.340 0.004 0.000 0.279 215 R C -1.950 174.446 176.300 0.161 0.000 0.977 215 R CA -1.339 54.740 56.100 -0.035 0.000 0.906 215 R CB 2.733 33.020 30.300 -0.021 0.000 1.197 215 R HN 0.582 nan 8.270 nan 0.000 0.463 216 V N 3.496 123.478 119.914 0.113 0.000 2.531 216 V HA 0.478 4.601 4.120 0.004 0.000 0.301 216 V C -0.817 175.323 176.094 0.077 0.000 1.034 216 V CA -0.764 61.619 62.300 0.140 0.000 0.865 216 V CB 1.787 33.727 31.823 0.195 0.000 0.995 216 V HN 0.527 nan 8.190 nan 0.000 0.424 217 I N 4.405 125.017 120.570 0.070 0.000 2.406 217 I HA 0.484 4.657 4.170 0.004 0.000 0.290 217 I C -0.102 176.056 176.117 0.069 0.000 0.999 217 I CA -0.311 61.022 61.300 0.054 0.000 1.124 217 I CB 1.707 39.731 38.000 0.040 0.000 1.289 217 I HN 0.530 nan 8.210 nan 0.000 0.441 218 K N 6.953 127.396 120.400 0.072 0.000 2.159 218 K HA 0.675 4.997 4.320 0.004 0.000 0.266 218 K C -0.833 175.814 176.600 0.077 0.000 0.975 218 K CA -0.698 55.649 56.287 0.101 0.000 0.865 218 K CB 1.105 33.665 32.500 0.100 0.000 1.087 218 K HN 0.709 nan 8.250 nan 0.000 0.446 219 K N 2.452 122.906 120.400 0.091 0.000 2.468 219 K HA 0.337 4.660 4.320 0.004 0.000 0.252 219 K C -1.296 175.331 176.600 0.045 0.000 0.932 219 K CA -1.112 55.212 56.287 0.061 0.000 0.794 219 K CB 1.586 34.117 32.500 0.052 0.000 1.241 219 K HN 0.172 nan 8.250 nan 0.000 0.428 220 K N 2.398 122.786 120.400 -0.020 0.000 2.436 220 K HA 0.211 4.534 4.320 0.004 0.000 0.275 220 K C -0.564 175.802 176.600 -0.389 0.000 0.999 220 K CA 0.042 56.217 56.287 -0.188 0.000 0.980 220 K CB 0.405 32.736 32.500 -0.281 0.000 0.919 220 K HN 0.515 nan 8.250 nan 0.000 0.484 221 L N 4.025 125.000 121.223 -0.413 0.000 2.334 221 L HA 0.455 4.798 4.340 0.004 0.000 0.275 221 L C -0.571 175.918 176.870 -0.636 0.000 1.036 221 L CA -0.840 53.775 54.840 -0.375 0.000 0.807 221 L CB 0.669 42.638 42.059 -0.150 0.000 1.231 221 L HN 0.566 nan 8.230 nan 0.000 0.438 222 Y N 0.000 120.318 120.300 0.030 0.000 2.660 222 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 222 Y CA 0.000 58.114 58.100 0.024 0.000 1.940 222 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 222 Y HN 0.000 nan 8.280 nan 0.000 0.758