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 3dt5_1_A DATA FIRST_RESID 77 DATA SEQUENCE RLKAIEDRLE KFYIPLIKAF SSYVYTAQTE DEIETIITCR RYLAGNNLLR DATA SEQUENCE VLPXHFKFKA DKIAGSANWT FYAKEDFEQW KEALDVLWEE FLEVLKEYYT DATA SEQUENCE LSGTEISLPE KPDWLIGYK 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 77 R HA 0.000 nan 4.340 nan 0.000 0.208 77 R C 0.000 176.314 176.300 0.023 0.000 0.893 77 R CA 0.000 56.108 56.100 0.013 0.000 0.921 77 R CB 0.000 30.314 30.300 0.023 0.000 0.687 78 L N 2.088 123.324 121.223 0.021 0.000 2.079 78 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 78 L C 2.221 179.175 176.870 0.141 0.000 1.081 78 L CA 1.662 56.542 54.840 0.066 0.000 0.752 78 L CB -0.254 41.833 42.059 0.046 0.000 0.896 78 L HN 0.468 nan 8.230 nan 0.000 0.433 79 K N 0.566 121.023 120.400 0.095 0.000 2.032 79 K HA -0.178 4.141 4.320 -0.003 0.000 0.209 79 K C 2.069 178.720 176.600 0.085 0.000 1.048 79 K CA 1.613 57.953 56.287 0.089 0.000 0.927 79 K CB -0.301 32.238 32.500 0.065 0.000 0.712 79 K HN 0.223 nan 8.250 nan 0.000 0.441 80 A N 0.753 123.617 122.820 0.074 0.000 1.883 80 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 80 A C 2.321 179.952 177.584 0.078 0.000 1.186 80 A CA 1.906 53.985 52.037 0.070 0.000 0.624 80 A CB -0.749 18.284 19.000 0.055 0.000 0.822 80 A HN 0.507 nan 8.150 nan 0.000 0.444 81 I N -0.801 119.825 120.570 0.093 0.000 2.353 81 I HA -0.185 3.983 4.170 -0.003 0.000 0.248 81 I C 2.351 178.528 176.117 0.101 0.000 1.119 81 I CA 1.780 63.144 61.300 0.106 0.000 1.417 81 I CB -0.157 37.919 38.000 0.128 0.000 1.078 81 I HN 0.547 nan 8.210 nan 0.000 0.421 82 E N 0.531 120.797 120.200 0.109 0.000 2.085 82 E HA -0.287 4.061 4.350 -0.003 0.000 0.194 82 E C 1.571 178.197 176.600 0.043 0.000 0.994 82 E CA 1.744 58.158 56.400 0.024 0.000 0.801 82 E CB -0.030 29.701 29.700 0.052 0.000 0.743 82 E HN 0.526 nan 8.360 nan 0.000 0.453 83 D N 0.034 120.475 120.400 0.068 0.000 2.144 83 D HA -0.135 4.503 4.640 -0.003 0.000 0.199 83 D C 2.066 178.413 176.300 0.079 0.000 0.984 83 D CA 0.851 54.893 54.000 0.070 0.000 0.834 83 D CB -0.178 40.668 40.800 0.077 0.000 0.955 83 D HN 0.192 nan 8.370 nan 0.000 0.465 84 R N 0.192 120.750 120.500 0.098 0.000 2.070 84 R HA -0.053 4.286 4.340 -0.003 0.000 0.233 84 R C 2.602 179.100 176.300 0.330 0.000 1.137 84 R CA 0.760 56.959 56.100 0.166 0.000 0.945 84 R CB -0.520 29.906 30.300 0.209 0.000 0.845 84 R HN 0.214 nan 8.270 nan 0.000 0.430 85 L N 0.667 122.056 121.223 0.277 0.000 2.012 85 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 85 L C 2.240 179.227 176.870 0.195 0.000 1.073 85 L CA 1.579 56.596 54.840 0.296 0.000 0.748 85 L CB -0.396 41.727 42.059 0.108 0.000 0.891 85 L HN 0.257 nan 8.230 nan 0.000 0.431 86 E N -0.268 119.994 120.200 0.104 0.000 2.216 86 E HA -0.124 4.224 4.350 -0.003 0.000 0.192 86 E C 1.884 178.514 176.600 0.049 0.000 0.988 86 E CA 0.678 57.114 56.400 0.060 0.000 0.834 86 E CB 0.212 29.934 29.700 0.036 0.000 0.772 86 E HN 0.420 nan 8.360 nan 0.000 0.479 87 K N -1.048 119.390 120.400 0.064 0.000 2.354 87 K HA 0.099 4.417 4.320 -0.003 0.000 0.194 87 K C 0.904 177.522 176.600 0.030 0.000 1.038 87 K CA 0.149 56.460 56.287 0.040 0.000 1.052 87 K CB 0.536 33.063 32.500 0.046 0.000 0.861 87 K HN 0.015 nan 8.250 nan 0.000 0.535 88 F N -1.202 118.670 119.950 -0.130 0.000 2.182 88 F HA 0.116 4.641 4.527 -0.002 0.000 0.254 88 F C 1.409 177.050 175.800 -0.264 0.000 0.972 88 F CA -0.007 57.831 58.000 -0.269 0.000 1.182 88 F CB 0.089 38.802 39.000 -0.478 0.000 1.382 88 F HN -0.218 nan 8.300 nan 0.000 0.718 89 Y N 1.288 121.673 120.300 0.142 0.000 2.114 89 Y HA -0.163 4.385 4.550 -0.004 0.000 0.284 89 Y C 2.386 178.151 175.900 -0.224 0.000 1.143 89 Y CA 2.329 60.435 58.100 0.009 0.000 1.135 89 Y CB -0.838 37.756 38.460 0.223 0.000 0.980 89 Y HN 0.067 nan 8.280 nan 0.000 0.499 90 I N 0.041 120.603 120.570 -0.013 0.000 2.142 90 I HA -0.225 3.943 4.170 -0.003 0.000 0.240 90 I C -0.594 175.470 176.117 -0.087 0.000 1.078 90 I CA 1.117 62.355 61.300 -0.103 0.000 1.343 90 I CB -1.607 36.388 38.000 -0.009 0.000 1.046 90 I HN 0.165 nan 8.210 nan 0.000 0.405 91 P HA -0.171 nan 4.420 nan 0.000 0.217 91 P C 1.862 179.089 177.300 -0.122 0.000 1.150 91 P CA 1.288 64.329 63.100 -0.098 0.000 0.832 91 P CB -0.012 31.625 31.700 -0.107 0.000 0.787 92 L N -0.707 120.380 121.223 -0.227 0.000 2.072 92 L HA -0.041 4.297 4.340 -0.003 0.000 0.205 92 L C 2.418 179.315 176.870 0.045 0.000 1.079 92 L CA 1.436 56.166 54.840 -0.183 0.000 0.752 92 L CB -1.228 40.546 42.059 -0.474 0.000 0.906 92 L HN -0.197 nan 8.230 nan 0.000 0.436 93 I N -0.497 120.092 120.570 0.032 0.000 2.127 93 I HA -0.368 3.800 4.170 -0.003 0.000 0.241 93 I C 2.463 178.737 176.117 0.262 0.000 1.075 93 I CA 1.528 62.969 61.300 0.234 0.000 1.334 93 I CB -0.454 37.638 38.000 0.153 0.000 1.040 93 I HN 0.235 nan 8.210 nan 0.000 0.405 94 K N 0.785 121.253 120.400 0.113 0.000 2.063 94 K HA -0.205 4.113 4.320 -0.003 0.000 0.208 94 K C 2.244 178.909 176.600 0.108 0.000 1.048 94 K CA 1.642 57.985 56.287 0.094 0.000 0.928 94 K CB -0.370 32.150 32.500 0.033 0.000 0.713 94 K HN 0.356 nan 8.250 nan 0.000 0.442 95 A N 0.488 123.337 122.820 0.049 0.000 1.986 95 A HA -0.148 4.170 4.320 -0.003 0.000 0.220 95 A C 1.547 179.077 177.584 -0.091 0.000 1.171 95 A CA 1.424 53.422 52.037 -0.065 0.000 0.640 95 A CB -0.438 18.389 19.000 -0.288 0.000 0.811 95 A HN 0.260 nan 8.150 nan 0.000 0.451 96 F N -0.929 119.154 119.950 0.221 0.000 2.653 96 F HA 0.156 4.682 4.527 -0.002 0.000 0.304 96 F C 1.868 177.958 175.800 0.483 0.000 1.092 96 F CA 0.646 58.854 58.000 0.347 0.000 1.279 96 F CB 0.640 39.694 39.000 0.091 0.000 1.044 96 F HN 0.293 nan 8.300 nan 0.000 0.564 97 S N -2.709 113.261 115.700 0.450 0.000 2.617 97 S HA 0.156 4.624 4.470 -0.003 0.000 0.278 97 S C 0.520 175.180 174.600 0.100 0.000 1.082 97 S CA 0.122 58.495 58.200 0.289 0.000 1.228 97 S CB -0.273 63.051 63.200 0.207 0.000 1.130 97 S HN 0.046 nan 8.310 nan 0.000 0.621 98 S N 0.388 116.146 115.700 0.096 0.000 2.638 98 S HA 0.614 5.083 4.470 -0.003 0.000 0.298 98 S C 0.265 174.937 174.600 0.121 0.000 1.111 98 S CA -0.525 57.672 58.200 -0.006 0.000 1.027 98 S CB 0.549 63.747 63.200 -0.004 0.000 1.064 98 S HN 0.153 nan 8.310 nan 0.000 0.525 99 Y N 1.601 121.900 120.300 -0.001 0.000 2.571 99 Y HA 0.165 4.713 4.550 -0.003 0.000 0.294 99 Y C 1.041 176.933 175.900 -0.013 0.000 1.141 99 Y CA -0.850 57.234 58.100 -0.027 0.000 1.308 99 Y CB -1.096 37.345 38.460 -0.031 0.000 1.002 99 Y HN 0.396 nan 8.280 nan 0.000 0.551 100 V N 1.584 121.591 119.914 0.156 0.000 2.557 100 V HA -0.084 4.034 4.120 -0.003 0.000 0.301 100 V C -0.540 175.626 176.094 0.120 0.000 1.026 100 V CA 0.457 62.816 62.300 0.099 0.000 1.137 100 V CB -0.519 31.336 31.823 0.052 0.000 0.917 100 V HN 0.269 nan 8.190 nan 0.000 0.484 101 Y N 4.261 124.531 120.300 -0.051 0.000 2.480 101 Y HA 0.575 5.123 4.550 -0.003 0.000 0.329 101 Y C -0.233 175.630 175.900 -0.062 0.000 1.127 101 Y CA -0.348 57.698 58.100 -0.089 0.000 1.037 101 Y CB 1.957 40.293 38.460 -0.207 0.000 1.320 101 Y HN 0.773 nan 8.280 nan 0.000 0.446 102 T N 0.874 114.899 114.554 -0.882 0.000 2.838 102 T HA 0.680 5.028 4.350 -0.003 0.000 0.292 102 T C 0.549 174.799 174.700 -0.751 0.000 1.113 102 T CA -0.444 61.316 62.100 -0.567 0.000 1.008 102 T CB 1.364 70.064 68.868 -0.278 0.000 1.259 102 T HN 0.999 nan 8.240 nan 0.000 0.520 103 A N -0.332 122.284 122.820 -0.341 0.000 2.216 103 A HA 0.066 4.384 4.320 -0.003 0.000 0.214 103 A C 1.821 179.300 177.584 -0.175 0.000 1.160 103 A CA 1.092 53.004 52.037 -0.209 0.000 0.725 103 A CB -0.825 18.126 19.000 -0.081 0.000 0.784 103 A HN 0.712 nan 8.150 nan 0.000 0.472 104 Q N -1.835 117.843 119.800 -0.204 0.000 2.281 104 Q HA 0.089 4.427 4.340 -0.003 0.000 0.215 104 Q C 1.744 177.673 176.000 -0.119 0.000 0.867 104 Q CA 0.896 56.625 55.803 -0.123 0.000 0.940 104 Q CB 0.049 28.732 28.738 -0.092 0.000 1.111 104 Q HN 0.553 nan 8.270 nan 0.000 0.513 105 T N 0.712 115.147 114.554 -0.198 0.000 2.708 105 T HA -0.168 4.180 4.350 -0.003 0.000 0.266 105 T C 1.302 176.023 174.700 0.036 0.000 1.037 105 T CA 1.431 63.478 62.100 -0.088 0.000 1.146 105 T CB -0.060 68.752 68.868 -0.092 0.000 0.865 105 T HN 0.350 nan 8.240 nan 0.000 0.435 106 E N 0.920 121.203 120.200 0.139 0.000 2.077 106 E HA -0.160 4.189 4.350 -0.003 0.000 0.193 106 E C 2.015 178.639 176.600 0.040 0.000 0.989 106 E CA 1.121 57.612 56.400 0.151 0.000 0.800 106 E CB -0.152 29.638 29.700 0.150 0.000 0.746 106 E HN 0.471 nan 8.360 nan 0.000 0.452 107 D N 0.750 121.150 120.400 0.000 0.000 2.144 107 D HA -0.121 4.517 4.640 -0.003 0.000 0.200 107 D C 1.734 178.025 176.300 -0.014 0.000 0.978 107 D CA 0.860 54.855 54.000 -0.009 0.000 0.833 107 D CB -0.092 40.701 40.800 -0.012 0.000 0.961 107 D HN 0.274 nan 8.370 nan 0.000 0.470 108 E N 0.418 120.597 120.200 -0.035 0.000 2.077 108 E HA -0.117 4.231 4.350 -0.003 0.000 0.193 108 E C 2.323 178.878 176.600 -0.075 0.000 0.989 108 E CA 0.510 56.880 56.400 -0.050 0.000 0.800 108 E CB -0.002 29.659 29.700 -0.064 0.000 0.746 108 E HN 0.304 nan 8.360 nan 0.000 0.452 109 I N 1.296 121.791 120.570 -0.124 0.000 2.179 109 I HA -0.251 3.917 4.170 -0.003 0.000 0.242 109 I C 2.418 178.501 176.117 -0.056 0.000 1.088 109 I CA 0.961 62.146 61.300 -0.192 0.000 1.357 109 I CB -0.249 37.431 38.000 -0.534 0.000 1.051 109 I HN 0.055 nan 8.210 nan 0.000 0.409 110 E N 0.553 120.763 120.200 0.017 0.000 2.097 110 E HA -0.211 4.137 4.350 -0.003 0.000 0.196 110 E C 2.243 178.878 176.600 0.057 0.000 1.000 110 E CA 1.959 58.405 56.400 0.077 0.000 0.804 110 E CB -0.474 29.271 29.700 0.075 0.000 0.740 110 E HN 0.477 nan 8.360 nan 0.000 0.454 111 T N 1.609 116.183 114.554 0.032 0.000 2.708 111 T HA -0.109 4.239 4.350 -0.003 0.000 0.266 111 T C 2.133 176.861 174.700 0.047 0.000 1.037 111 T CA 1.007 63.130 62.100 0.039 0.000 1.146 111 T CB -0.239 68.645 68.868 0.026 0.000 0.865 111 T HN 0.119 nan 8.240 nan 0.000 0.435 112 I N 1.518 122.093 120.570 0.007 0.000 2.208 112 I HA -0.135 4.033 4.170 -0.003 0.000 0.245 112 I C 2.204 178.378 176.117 0.094 0.000 1.097 112 I CA 1.355 62.653 61.300 -0.003 0.000 1.363 112 I CB -0.395 37.498 38.000 -0.177 0.000 1.051 112 I HN 0.343 nan 8.210 nan 0.000 0.413 113 I N -1.848 118.772 120.570 0.082 0.000 3.684 113 I HA 0.015 4.183 4.170 -0.003 0.000 0.304 113 I C 1.668 177.833 176.117 0.080 0.000 1.278 113 I CA 0.760 62.130 61.300 0.116 0.000 1.272 113 I CB -0.457 37.627 38.000 0.139 0.000 1.029 113 I HN 0.231 nan 8.210 nan 0.000 0.458 114 T N -2.732 111.869 114.554 0.079 0.000 3.397 114 T HA 0.091 4.439 4.350 -0.003 0.000 0.233 114 T C 1.713 176.469 174.700 0.093 0.000 0.969 114 T CA 0.726 62.862 62.100 0.059 0.000 1.316 114 T CB -0.671 68.225 68.868 0.045 0.000 1.175 114 T HN 0.342 nan 8.240 nan 0.000 0.381 115 C N 1.995 121.359 119.300 0.106 0.000 2.419 115 C HA 0.196 4.654 4.460 -0.003 0.000 0.283 115 C C 2.479 177.623 174.990 0.257 0.000 1.373 115 C CA 0.473 59.580 59.018 0.148 0.000 1.781 115 C CB -1.324 26.488 27.740 0.120 0.000 1.886 115 C HN 0.532 nan 8.230 nan 0.000 0.520 116 R N -0.216 120.400 120.500 0.194 0.000 2.468 116 R HA 0.161 4.499 4.340 -0.003 0.000 0.280 116 R C 1.865 178.138 176.300 -0.045 0.000 0.963 116 R CA -0.340 55.825 56.100 0.109 0.000 1.083 116 R CB -0.132 30.256 30.300 0.148 0.000 1.200 116 R HN 0.520 nan 8.270 nan 0.000 0.541 117 R N 0.724 121.247 120.500 0.038 0.000 2.139 117 R HA -0.196 4.142 4.340 -0.003 0.000 0.243 117 R C 1.627 177.794 176.300 -0.222 0.000 1.145 117 R CA 1.858 57.893 56.100 -0.109 0.000 0.976 117 R CB -0.272 30.021 30.300 -0.012 0.000 0.866 117 R HN 0.411 nan 8.270 nan 0.000 0.449 118 Y N -1.397 118.822 120.300 -0.134 0.000 2.651 118 Y HA -0.040 4.508 4.550 -0.004 0.000 0.296 118 Y C 1.315 177.107 175.900 -0.180 0.000 1.150 118 Y CA 0.569 58.593 58.100 -0.128 0.000 1.348 118 Y CB -0.305 38.114 38.460 -0.067 0.000 0.983 118 Y HN -0.033 nan 8.280 nan 0.000 0.555 119 L N 0.383 121.094 121.223 -0.852 0.000 2.585 119 L HA 0.406 4.744 4.340 -0.003 0.000 0.226 119 L C 1.344 177.745 176.870 -0.782 0.000 1.113 119 L CA -0.116 54.273 54.840 -0.752 0.000 0.876 119 L CB -0.127 41.492 42.059 -0.733 0.000 1.072 119 L HN 0.296 nan 8.230 nan 0.000 0.468 120 A N 0.167 122.399 122.820 -0.979 0.000 2.302 120 A HA 0.588 4.906 4.320 -0.003 0.000 0.285 120 A C 0.565 177.965 177.584 -0.306 0.000 1.105 120 A CA 0.039 51.536 52.037 -0.899 0.000 0.816 120 A CB 0.313 18.765 19.000 -0.912 0.000 1.067 120 A HN 0.175 nan 8.150 nan 0.000 0.489 121 G N 0.132 108.873 108.800 -0.099 0.000 2.569 121 G HA2 0.310 4.268 3.960 -0.003 0.000 0.249 121 G HA3 0.310 4.268 3.960 -0.003 0.000 0.249 121 G C 0.372 175.237 174.900 -0.057 0.000 1.216 121 G CA -0.362 44.716 45.100 -0.036 0.000 0.845 121 G HN 0.698 nan 8.290 nan 0.000 0.568 122 N N 0.585 119.258 118.700 -0.045 0.000 2.223 122 N HA -0.122 4.616 4.740 -0.003 0.000 0.185 122 N C 2.025 177.512 175.510 -0.039 0.000 1.016 122 N CA 0.840 53.863 53.050 -0.045 0.000 0.863 122 N CB -0.068 38.399 38.487 -0.034 0.000 0.983 122 N HN 0.466 nan 8.380 nan 0.000 0.429 123 N N 0.642 119.327 118.700 -0.025 0.000 2.084 123 N HA -0.104 4.634 4.740 -0.003 0.000 0.190 123 N C 1.684 177.178 175.510 -0.027 0.000 1.030 123 N CA 0.487 53.525 53.050 -0.020 0.000 0.849 123 N CB -0.640 37.844 38.487 -0.005 0.000 1.012 123 N HN 0.177 nan 8.380 nan 0.000 0.423 124 L N 1.222 122.437 121.223 -0.013 0.000 2.046 124 L HA 0.004 4.342 4.340 -0.003 0.000 0.208 124 L C 1.922 178.751 176.870 -0.068 0.000 1.077 124 L CA 1.252 56.080 54.840 -0.020 0.000 0.747 124 L CB -0.652 41.436 42.059 0.048 0.000 0.896 124 L HN 0.134 nan 8.230 nan 0.000 0.432 125 L N -0.920 120.256 121.223 -0.078 0.000 2.127 125 L HA -0.230 4.108 4.340 -0.003 0.000 0.211 125 L C 2.702 179.519 176.870 -0.087 0.000 1.089 125 L CA 1.174 55.960 54.840 -0.090 0.000 0.757 125 L CB -0.547 41.459 42.059 -0.088 0.000 0.899 125 L HN 0.262 nan 8.230 nan 0.000 0.434 126 R N -0.343 120.112 120.500 -0.075 0.000 2.127 126 R HA -0.154 4.184 4.340 -0.003 0.000 0.238 126 R C 1.914 178.154 176.300 -0.100 0.000 1.134 126 R CA 1.801 57.857 56.100 -0.074 0.000 0.975 126 R CB -0.173 30.092 30.300 -0.058 0.000 0.865 126 R HN 0.460 nan 8.270 nan 0.000 0.447 127 V N -2.617 117.221 119.914 -0.127 0.000 3.604 127 V HA 0.220 4.338 4.120 -0.003 0.000 0.277 127 V C 0.349 176.278 176.094 -0.274 0.000 1.399 127 V CA -0.440 61.753 62.300 -0.178 0.000 1.034 127 V CB 0.072 31.794 31.823 -0.168 0.000 0.824 127 V HN -0.012 nan 8.190 nan 0.000 0.439 128 L N 3.557 124.625 121.223 -0.258 0.000 2.418 128 L HA 0.550 4.889 4.340 -0.003 0.000 0.274 128 L C -1.960 174.678 176.870 -0.385 0.000 1.135 128 L CA -1.298 53.318 54.840 -0.373 0.000 0.870 128 L CB 0.261 42.192 42.059 -0.213 0.000 1.154 128 L HN 0.105 nan 8.230 nan 0.000 0.462 132 F N 1.398 121.524 119.950 0.292 0.000 2.300 132 F HA 0.240 4.765 4.527 -0.003 0.000 0.307 132 F C 1.703 177.463 175.800 -0.066 0.000 0.847 132 F CA 0.263 58.352 58.000 0.148 0.000 1.076 132 F CB 0.044 39.042 39.000 -0.004 0.000 1.075 132 F HN 0.266 nan 8.300 nan 0.000 0.702 133 K N 0.236 120.469 120.400 -0.279 0.000 2.052 133 K HA -0.187 4.131 4.320 -0.003 0.000 0.215 133 K C 1.197 177.406 176.600 -0.651 0.000 1.053 133 K CA 2.394 58.324 56.287 -0.596 0.000 0.934 133 K CB -0.468 31.524 32.500 -0.846 0.000 0.717 133 K HN 0.262 nan 8.250 nan 0.000 0.450 134 F N 0.605 120.497 119.950 -0.097 0.000 2.692 134 F HA 0.080 4.605 4.527 -0.004 0.000 0.303 134 F C 1.319 177.112 175.800 -0.012 0.000 1.114 134 F CA 0.308 58.281 58.000 -0.045 0.000 1.361 134 F CB 0.369 39.359 39.000 -0.015 0.000 1.063 134 F HN -0.163 nan 8.300 nan 0.000 0.550 135 K N -0.013 120.369 120.400 -0.030 0.000 2.360 135 K HA 0.539 4.857 4.320 -0.003 0.000 0.196 135 K C 0.505 176.998 176.600 -0.179 0.000 1.049 135 K CA 0.386 56.706 56.287 0.054 0.000 1.049 135 K CB 0.619 33.223 32.500 0.174 0.000 0.881 135 K HN 0.114 nan 8.250 nan 0.000 0.542 136 A N 0.756 123.268 122.820 -0.513 0.000 2.610 136 A HA 0.637 4.955 4.320 -0.003 0.000 0.291 136 A C -1.786 175.594 177.584 -0.340 0.000 1.086 136 A CA -0.723 50.870 52.037 -0.741 0.000 0.677 136 A CB 1.443 19.579 19.000 -1.440 0.000 1.278 136 A HN -0.001 nan 8.150 nan 0.000 0.414 137 D N 0.331 120.637 120.400 -0.157 0.000 2.655 137 D HA 0.335 4.973 4.640 -0.003 0.000 0.229 137 D C -1.255 175.000 176.300 -0.075 0.000 1.229 137 D CA -0.434 53.590 54.000 0.039 0.000 0.807 137 D CB 1.816 42.662 40.800 0.077 0.000 1.514 137 D HN 0.466 nan 8.370 nan 0.000 0.444 138 K N 1.276 121.482 120.400 -0.323 0.000 2.227 138 K HA 0.579 4.897 4.320 -0.003 0.000 0.280 138 K C -0.293 176.081 176.600 -0.377 0.000 1.041 138 K CA -0.375 55.552 56.287 -0.601 0.000 0.905 138 K CB 1.417 33.173 32.500 -1.240 0.000 1.068 138 K HN 0.309 nan 8.250 nan 0.000 0.470 139 I N 0.961 121.369 120.570 -0.270 0.000 2.689 139 I HA 0.253 4.421 4.170 -0.003 0.000 0.299 139 I C 0.455 176.474 176.117 -0.164 0.000 1.059 139 I CA -0.508 60.696 61.300 -0.159 0.000 1.055 139 I CB 1.978 39.931 38.000 -0.079 0.000 1.243 139 I HN 0.803 nan 8.210 nan 0.000 0.425 140 A N 3.789 126.536 122.820 -0.122 0.000 2.899 140 A HA -0.091 4.227 4.320 -0.003 0.000 0.257 140 A C 1.418 178.923 177.584 -0.131 0.000 1.335 140 A CA 1.194 53.168 52.037 -0.105 0.000 0.924 140 A CB -2.095 16.852 19.000 -0.088 0.000 1.105 140 A HN 2.103 nan 8.150 nan 0.000 0.765 141 G N -2.116 106.581 108.800 -0.171 0.000 2.179 141 G HA2 0.004 3.962 3.960 -0.003 0.000 0.260 141 G HA3 0.004 3.962 3.960 -0.003 0.000 0.260 141 G C 0.640 175.392 174.900 -0.247 0.000 0.977 141 G CA 1.363 46.350 45.100 -0.189 0.000 0.641 141 G HN 2.320 nan 8.290 nan 0.000 0.533 142 S N 0.054 115.597 115.700 -0.262 0.000 2.572 142 S HA 0.572 5.040 4.470 -0.003 0.000 0.279 142 S C 1.719 176.082 174.600 -0.395 0.000 1.341 142 S CA 0.780 58.808 58.200 -0.287 0.000 1.043 142 S CB 1.040 64.103 63.200 -0.229 0.000 0.887 142 S HN 1.582 nan 8.310 nan 0.000 0.516 143 A N 4.338 126.916 122.820 -0.403 0.000 2.206 143 A HA 0.156 4.474 4.320 -0.003 0.000 0.211 143 A C 0.717 178.092 177.584 -0.348 0.000 1.158 143 A CA 0.146 51.935 52.037 -0.413 0.000 0.761 143 A CB -0.348 18.351 19.000 -0.502 0.000 0.801 143 A HN 0.766 nan 8.150 nan 0.000 0.473 144 N N -0.593 117.947 118.700 -0.266 0.000 2.518 144 N HA 0.220 4.958 4.740 -0.003 0.000 0.283 144 N C -1.156 174.217 175.510 -0.227 0.000 1.119 144 N CA -0.150 52.828 53.050 -0.121 0.000 0.983 144 N CB 0.444 38.931 38.487 0.000 0.000 1.139 144 N HN 0.408 nan 8.380 nan 0.000 0.465 145 W N 0.692 122.005 121.300 0.022 0.000 2.345 145 W HA 0.166 4.824 4.660 -0.002 0.000 0.308 145 W C 0.486 176.964 176.519 -0.068 0.000 1.273 145 W CA -0.339 56.962 57.345 -0.073 0.000 1.243 145 W CB 0.528 29.995 29.460 0.011 0.000 1.260 145 W HN 0.130 nan 8.180 nan 0.000 0.509 146 T N 5.152 119.696 114.554 -0.017 0.000 2.733 146 T HA 0.302 4.650 4.350 -0.003 0.000 0.294 146 T C -0.571 173.910 174.700 -0.364 0.000 0.956 146 T CA -0.410 61.627 62.100 -0.105 0.000 0.987 146 T CB 0.014 68.763 68.868 -0.198 0.000 0.920 146 T HN -0.019 nan 8.240 nan 0.000 0.470 147 F N 2.124 122.035 119.950 -0.066 0.000 2.385 147 F HA 0.334 4.860 4.527 -0.002 0.000 0.336 147 F C 0.788 176.472 175.800 -0.195 0.000 1.100 147 F CA -0.686 57.259 58.000 -0.093 0.000 1.116 147 F CB 0.825 39.954 39.000 0.216 0.000 1.166 147 F HN 0.628 nan 8.300 nan 0.000 0.511 148 Y N 1.448 121.915 120.300 0.278 0.000 2.365 148 Y HA 0.289 4.837 4.550 -0.003 0.000 0.293 148 Y C 1.152 177.170 175.900 0.196 0.000 1.119 148 Y CA 0.204 58.420 58.100 0.193 0.000 1.203 148 Y CB -0.341 38.188 38.460 0.117 0.000 1.026 148 Y HN 0.450 nan 8.280 nan 0.000 0.549 149 A N 0.359 123.379 122.820 0.333 0.000 2.318 149 A HA 0.354 4.672 4.320 -0.003 0.000 0.324 149 A C 1.215 178.857 177.584 0.096 0.000 1.170 149 A CA -0.714 51.442 52.037 0.199 0.000 0.810 149 A CB 1.008 20.116 19.000 0.180 0.000 1.198 149 A HN 0.272 nan 8.150 nan 0.000 0.484 150 K N 1.378 121.723 120.400 -0.092 0.000 2.113 150 K HA -0.216 4.102 4.320 -0.003 0.000 0.208 150 K C 1.019 177.497 176.600 -0.204 0.000 1.047 150 K CA 2.377 58.390 56.287 -0.457 0.000 0.928 150 K CB -0.013 32.154 32.500 -0.555 0.000 0.716 150 K HN 0.747 nan 8.250 nan 0.000 0.446 151 E N 0.870 121.024 120.200 -0.077 0.000 2.204 151 E HA -0.139 4.209 4.350 -0.003 0.000 0.194 151 E C 1.552 178.137 176.600 -0.026 0.000 0.989 151 E CA 1.244 57.618 56.400 -0.042 0.000 0.824 151 E CB -0.040 29.653 29.700 -0.013 0.000 0.756 151 E HN 0.378 nan 8.360 nan 0.000 0.477 152 D N -0.356 120.071 120.400 0.045 0.000 2.123 152 D HA -0.123 4.515 4.640 -0.003 0.000 0.200 152 D C 1.714 177.874 176.300 -0.233 0.000 0.976 152 D CA 0.561 54.621 54.000 0.099 0.000 0.831 152 D CB -0.259 40.771 40.800 0.382 0.000 0.974 152 D HN 0.181 nan 8.370 nan 0.000 0.469 153 F N 2.401 122.006 119.950 -0.575 0.000 2.095 153 F HA -0.186 4.339 4.527 -0.002 0.000 0.298 153 F C 2.119 177.676 175.800 -0.405 0.000 1.104 153 F CA 1.561 59.062 58.000 -0.832 0.000 1.232 153 F CB -0.086 38.696 39.000 -0.364 0.000 0.987 153 F HN -0.117 nan 8.300 nan 0.000 0.475 154 E N -0.113 119.923 120.200 -0.274 0.000 2.051 154 E HA -0.259 4.090 4.350 -0.003 0.000 0.192 154 E C 2.245 178.657 176.600 -0.312 0.000 0.991 154 E CA 1.520 57.761 56.400 -0.265 0.000 0.799 154 E CB -0.383 29.260 29.700 -0.096 0.000 0.748 154 E HN 0.614 nan 8.360 nan 0.000 0.449 155 Q N -0.263 119.377 119.800 -0.267 0.000 2.061 155 Q HA -0.193 4.146 4.340 -0.003 0.000 0.204 155 Q C 1.984 177.704 176.000 -0.467 0.000 0.984 155 Q CA 1.518 57.132 55.803 -0.315 0.000 0.846 155 Q CB -0.232 28.334 28.738 -0.286 0.000 0.902 155 Q HN 0.419 nan 8.270 nan 0.000 0.421 156 W N 1.285 122.312 121.300 -0.454 0.000 2.388 156 W HA -0.093 4.567 4.660 -0.000 0.000 0.294 156 W C 2.438 178.578 176.519 -0.632 0.000 1.212 156 W CA 0.775 57.798 57.345 -0.537 0.000 1.271 156 W CB -0.019 29.124 29.460 -0.528 0.000 1.126 156 W HN 0.079 nan 8.180 nan 0.000 0.535 157 K N 1.054 121.156 120.400 -0.497 0.000 2.026 157 K HA -0.275 4.043 4.320 -0.003 0.000 0.208 157 K C 1.928 178.336 176.600 -0.320 0.000 1.048 157 K CA 1.987 57.992 56.287 -0.470 0.000 0.929 157 K CB -0.374 31.786 32.500 -0.567 0.000 0.713 157 K HN 0.216 nan 8.250 nan 0.000 0.439 158 E N -0.064 119.965 120.200 -0.284 0.000 2.058 158 E HA -0.204 4.145 4.350 -0.003 0.000 0.194 158 E C 1.757 178.224 176.600 -0.221 0.000 0.997 158 E CA 1.255 57.536 56.400 -0.198 0.000 0.801 158 E CB -0.160 29.427 29.700 -0.187 0.000 0.746 158 E HN 0.395 nan 8.360 nan 0.000 0.450 159 A N 0.956 123.570 122.820 -0.343 0.000 1.898 159 A HA -0.100 4.218 4.320 -0.003 0.000 0.216 159 A C 2.230 179.620 177.584 -0.324 0.000 1.181 159 A CA 1.072 52.890 52.037 -0.364 0.000 0.620 159 A CB -0.617 18.020 19.000 -0.605 0.000 0.819 159 A HN 0.328 nan 8.150 nan 0.000 0.442 160 L N -0.446 120.489 121.223 -0.480 0.000 2.083 160 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 160 L C 2.045 178.777 176.870 -0.231 0.000 1.083 160 L CA 1.395 55.808 54.840 -0.712 0.000 0.752 160 L CB -0.624 40.414 42.059 -1.701 0.000 0.899 160 L HN 0.300 nan 8.230 nan 0.000 0.433 161 D N -0.351 120.028 120.400 -0.035 0.000 2.117 161 D HA -0.137 4.502 4.640 -0.003 0.000 0.198 161 D C 2.348 178.799 176.300 0.251 0.000 0.982 161 D CA 1.111 55.275 54.000 0.272 0.000 0.828 161 D CB -0.140 40.775 40.800 0.192 0.000 0.967 161 D HN 0.091 nan 8.370 nan 0.000 0.464 162 V N 1.266 121.242 119.914 0.103 0.000 2.343 162 V HA -0.219 3.899 4.120 -0.003 0.000 0.247 162 V C 2.538 178.736 176.094 0.174 0.000 1.051 162 V CA 1.095 63.456 62.300 0.102 0.000 1.036 162 V CB -0.526 31.307 31.823 0.017 0.000 0.654 162 V HN 0.139 nan 8.190 nan 0.000 0.451 163 L N -0.103 121.223 121.223 0.172 0.000 2.013 163 L HA -0.229 4.109 4.340 -0.003 0.000 0.212 163 L C 2.203 179.336 176.870 0.438 0.000 1.073 163 L CA 2.285 57.306 54.840 0.301 0.000 0.753 163 L CB -0.737 41.421 42.059 0.165 0.000 0.890 163 L HN 0.550 nan 8.230 nan 0.000 0.432 164 W N 1.347 122.842 121.300 0.325 0.000 2.355 164 W HA -0.233 4.425 4.660 -0.004 0.000 0.309 164 W C 2.293 178.994 176.519 0.303 0.000 1.206 164 W CA 2.121 59.715 57.345 0.416 0.000 1.284 164 W CB -0.173 29.581 29.460 0.491 0.000 1.145 164 W HN 0.568 nan 8.180 nan 0.000 0.502 165 E N 0.183 120.535 120.200 0.253 0.000 2.085 165 E HA -0.268 4.080 4.350 -0.003 0.000 0.194 165 E C 1.733 178.300 176.600 -0.055 0.000 0.994 165 E CA 1.526 57.962 56.400 0.060 0.000 0.801 165 E CB -1.041 28.729 29.700 0.117 0.000 0.743 165 E HN 0.383 nan 8.360 nan 0.000 0.453 166 E N 0.260 120.472 120.200 0.019 0.000 2.051 166 E HA -0.176 4.173 4.350 -0.003 0.000 0.192 166 E C 1.895 178.307 176.600 -0.313 0.000 0.991 166 E CA 1.196 57.556 56.400 -0.066 0.000 0.799 166 E CB -0.324 29.449 29.700 0.121 0.000 0.748 166 E HN 0.274 nan 8.360 nan 0.000 0.449 167 F N 1.836 121.499 119.950 -0.479 0.000 2.065 167 F HA -0.227 4.298 4.527 -0.004 0.000 0.298 167 F C 1.978 177.424 175.800 -0.590 0.000 1.112 167 F CA 1.449 59.042 58.000 -0.678 0.000 1.212 167 F CB -0.410 38.339 39.000 -0.418 0.000 0.975 167 F HN -0.087 nan 8.300 nan 0.000 0.476 168 L N 0.029 120.775 121.223 -0.794 0.000 2.131 168 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 168 L C 2.523 179.096 176.870 -0.495 0.000 1.092 168 L CA 1.877 56.261 54.840 -0.760 0.000 0.759 168 L CB -0.834 40.912 42.059 -0.521 0.000 0.903 168 L HN 0.304 nan 8.230 nan 0.000 0.435 169 E N 0.155 120.132 120.200 -0.371 0.000 2.072 169 E HA -0.166 4.182 4.350 -0.003 0.000 0.191 169 E C 2.202 178.625 176.600 -0.295 0.000 0.985 169 E CA 1.154 57.399 56.400 -0.258 0.000 0.801 169 E CB 0.161 29.756 29.700 -0.176 0.000 0.750 169 E HN 0.229 nan 8.360 nan 0.000 0.452 170 V N 1.451 121.128 119.914 -0.396 0.000 2.407 170 V HA -0.253 3.865 4.120 -0.003 0.000 0.248 170 V C 2.481 178.350 176.094 -0.374 0.000 1.055 170 V CA 1.365 63.452 62.300 -0.356 0.000 1.049 170 V CB -0.454 31.097 31.823 -0.453 0.000 0.662 170 V HN 0.374 nan 8.190 nan 0.000 0.455 171 L N -0.346 120.533 121.223 -0.573 0.000 2.012 171 L HA -0.244 4.094 4.340 -0.003 0.000 0.210 171 L C 2.698 179.277 176.870 -0.484 0.000 1.073 171 L CA 1.928 56.385 54.840 -0.638 0.000 0.748 171 L CB -0.558 41.041 42.059 -0.766 0.000 0.891 171 L HN 0.332 nan 8.230 nan 0.000 0.431 172 K N -0.148 120.091 120.400 -0.268 0.000 2.063 172 K HA -0.222 4.096 4.320 -0.003 0.000 0.208 172 K C 1.904 178.460 176.600 -0.073 0.000 1.048 172 K CA 1.647 57.890 56.287 -0.073 0.000 0.928 172 K CB -0.195 32.264 32.500 -0.068 0.000 0.713 172 K HN 0.420 nan 8.250 nan 0.000 0.442 173 E N -0.033 120.094 120.200 -0.123 0.000 2.110 173 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 173 E C 1.908 178.450 176.600 -0.096 0.000 0.988 173 E CA 1.122 57.467 56.400 -0.093 0.000 0.804 173 E CB -0.195 29.449 29.700 -0.093 0.000 0.745 173 E HN 0.327 nan 8.360 nan 0.000 0.458 174 Y N 0.355 120.499 120.300 -0.260 0.000 2.145 174 Y HA -0.300 4.248 4.550 -0.004 0.000 0.286 174 Y C 1.790 177.587 175.900 -0.171 0.000 1.145 174 Y CA 1.642 59.580 58.100 -0.270 0.000 1.148 174 Y CB -0.231 37.962 38.460 -0.446 0.000 0.981 174 Y HN 0.033 nan 8.280 nan 0.000 0.507 175 Y N -0.447 119.830 120.300 -0.038 0.000 2.314 175 Y HA -0.132 4.416 4.550 -0.003 0.000 0.293 175 Y C 2.661 178.482 175.900 -0.132 0.000 1.129 175 Y CA 1.370 59.416 58.100 -0.089 0.000 1.201 175 Y CB -1.324 37.136 38.460 -0.001 0.000 0.999 175 Y HN 0.059 nan 8.280 nan 0.000 0.541 176 T N 0.540 115.110 114.554 0.027 0.000 2.746 176 T HA -0.185 4.164 4.350 -0.003 0.000 0.267 176 T C 1.999 176.658 174.700 -0.068 0.000 1.039 176 T CA 1.523 63.611 62.100 -0.020 0.000 1.142 176 T CB -0.590 68.260 68.868 -0.030 0.000 0.866 176 T HN 0.183 nan 8.240 nan 0.000 0.444 177 L N 1.538 122.683 121.223 -0.130 0.000 2.044 177 L HA 0.035 4.373 4.340 -0.003 0.000 0.205 177 L C 2.582 179.335 176.870 -0.195 0.000 1.075 177 L CA 1.937 56.682 54.840 -0.159 0.000 0.747 177 L CB -0.743 41.206 42.059 -0.183 0.000 0.903 177 L HN 0.311 nan 8.230 nan 0.000 0.435 178 S N -0.940 114.573 115.700 -0.311 0.000 2.461 178 S HA 0.122 4.591 4.470 -0.003 0.000 0.228 178 S C 1.700 176.234 174.600 -0.109 0.000 1.005 178 S CA 0.534 58.571 58.200 -0.272 0.000 0.942 178 S CB -0.535 62.389 63.200 -0.459 0.000 0.776 178 S HN 0.833 nan 8.310 nan 0.000 0.514 179 G N 1.180 109.938 108.800 -0.069 0.000 2.162 179 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.260 179 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.260 179 G C 0.284 175.172 174.900 -0.020 0.000 0.976 179 G CA 0.700 45.779 45.100 -0.034 0.000 0.655 179 G HN 1.189 nan 8.290 nan 0.000 0.533 180 T N -2.114 112.442 114.554 0.002 0.000 2.849 180 T HA 0.673 5.021 4.350 -0.003 0.000 0.276 180 T C 0.040 174.661 174.700 -0.132 0.000 0.971 180 T CA -0.298 61.786 62.100 -0.027 0.000 0.949 180 T CB 1.908 70.794 68.868 0.030 0.000 1.093 180 T HN 0.154 nan 8.240 nan 0.000 0.545 181 E N 0.480 120.553 120.200 -0.210 0.000 2.283 181 E HA 0.368 4.716 4.350 -0.003 0.000 0.278 181 E C -0.187 176.062 176.600 -0.585 0.000 1.027 181 E CA -0.561 55.669 56.400 -0.283 0.000 0.843 181 E CB 0.533 30.130 29.700 -0.171 0.000 1.062 181 E HN 0.443 nan 8.360 nan 0.000 0.401 182 I N 2.074 122.345 120.570 -0.499 0.000 2.452 182 I HA 0.067 4.235 4.170 -0.003 0.000 0.287 182 I C 0.245 176.178 176.117 -0.306 0.000 1.079 182 I CA 0.165 61.130 61.300 -0.559 0.000 1.387 182 I CB 0.518 38.421 38.000 -0.161 0.000 1.404 182 I HN 0.292 nan 8.210 nan 0.000 0.522 183 S N 8.112 123.657 115.700 -0.258 0.000 2.516 183 S HA 0.467 4.935 4.470 -0.003 0.000 0.268 183 S C -0.421 174.213 174.600 0.056 0.000 1.251 183 S CA -0.655 57.511 58.200 -0.055 0.000 1.153 183 S CB 0.053 63.235 63.200 -0.030 0.000 1.009 183 S HN 0.441 nan 8.310 nan 0.000 0.479 184 L N 6.596 127.851 121.223 0.053 0.000 2.313 184 L HA 0.413 4.752 4.340 -0.003 0.000 0.282 184 L C -1.565 175.383 176.870 0.130 0.000 1.092 184 L CA -1.608 53.276 54.840 0.072 0.000 0.831 184 L CB 0.642 42.724 42.059 0.039 0.000 1.159 184 L HN 0.475 nan 8.230 nan 0.000 0.442 185 P HA 0.135 nan 4.420 nan 0.000 0.272 185 P C -0.613 176.919 177.300 0.388 0.000 1.230 185 P CA -0.510 62.772 63.100 0.303 0.000 0.788 185 P CB 0.828 32.800 31.700 0.453 0.000 0.949 186 E N 0.863 121.208 120.200 0.242 0.000 2.366 186 E HA 0.100 4.448 4.350 -0.003 0.000 0.266 186 E C 0.183 176.769 176.600 -0.022 0.000 1.051 186 E CA -0.385 56.095 56.400 0.134 0.000 0.884 186 E CB 0.934 30.645 29.700 0.018 0.000 1.006 186 E HN 0.366 nan 8.360 nan 0.000 0.417 187 K N 3.441 123.678 120.400 -0.271 0.000 2.368 187 K HA 0.126 4.444 4.320 -0.003 0.000 0.282 187 K C -1.993 174.081 176.600 -0.877 0.000 1.035 187 K CA -1.147 54.490 56.287 -1.083 0.000 0.973 187 K CB 0.342 32.254 32.500 -0.980 0.000 0.957 187 K HN 0.240 nan 8.250 nan 0.000 0.474 188 P HA 0.178 nan 4.420 nan 0.000 0.278 188 P C -1.105 175.670 177.300 -0.874 0.000 1.266 188 P CA -0.515 62.139 63.100 -0.743 0.000 0.807 188 P CB 0.612 31.958 31.700 -0.590 0.000 1.094 189 D N 0.319 120.412 120.400 -0.512 0.000 2.390 189 D HA 0.075 4.713 4.640 -0.003 0.000 0.249 189 D C -0.141 175.999 176.300 -0.267 0.000 1.144 189 D CA 0.391 54.168 54.000 -0.372 0.000 0.880 189 D CB 0.230 40.952 40.800 -0.130 0.000 1.182 189 D HN 0.310 nan 8.370 nan 0.000 0.451 190 W N 1.754 123.093 121.300 0.065 0.000 2.266 190 W HA 0.218 4.876 4.660 -0.003 0.000 0.317 190 W C 0.708 177.371 176.519 0.241 0.000 1.310 190 W CA -0.855 56.587 57.345 0.161 0.000 1.207 190 W CB 0.518 30.064 29.460 0.143 0.000 1.199 190 W HN 0.127 nan 8.180 nan 0.000 0.544 191 L N 6.893 128.472 121.223 0.592 0.000 2.480 191 L HA 0.288 4.626 4.340 -0.003 0.000 0.243 191 L C -0.015 177.194 176.870 0.565 0.000 1.315 191 L CA -0.168 54.941 54.840 0.447 0.000 1.231 191 L CB -1.203 41.055 42.059 0.333 0.000 1.444 191 L HN 0.347 nan 8.230 nan 0.000 0.409 192 I N -2.339 118.595 120.570 0.605 0.000 2.828 192 I HA 1.031 5.199 4.170 -0.003 0.000 0.302 192 I C -0.107 176.443 176.117 0.722 0.000 1.101 192 I CA -0.685 61.076 61.300 0.767 0.000 1.031 192 I CB 2.344 40.829 38.000 0.808 0.000 1.231 192 I HN 0.129 nan 8.210 nan 0.000 0.427 193 G N 2.574 111.796 108.800 0.704 0.000 2.677 193 G HA2 0.487 4.445 3.960 -0.003 0.000 0.291 193 G HA3 0.487 4.445 3.960 -0.003 0.000 0.291 193 G C -1.205 173.808 174.900 0.189 0.000 1.435 193 G CA -0.286 44.965 45.100 0.252 0.000 0.826 193 G HN 0.962 nan 8.290 nan 0.000 0.491 194 Y N -1.291 118.819 120.300 -0.318 0.000 2.459 194 Y HA 0.449 4.997 4.550 -0.002 0.000 0.271 194 Y C 0.622 176.451 175.900 -0.120 0.000 1.063 194 Y CA -0.201 57.806 58.100 -0.156 0.000 1.216 194 Y CB 0.272 38.623 38.460 -0.182 0.000 1.335 194 Y HN 0.567 nan 8.280 nan 0.000 0.550 195 K N 0.000 119.938 120.400 -0.769 0.000 2.780 195 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 195 K CA 0.000 55.986 56.287 -0.501 0.000 0.838 195 K CB 0.000 32.100 32.500 -0.667 0.000 1.064 195 K HN 0.000 nan 8.250 nan 0.000 0.543