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 3bbo_1_L DATA FIRST_RESID 112 DATA SEQUENCE KKWYVVDATD LILGRMASTI AIHIRGKNLA SYTPSVDMGA FVIVVNADKV DATA SEQUENCE AVSGKKRTQK LYRRHSGRPG GLKEETFDQL QKRIPERIIE HAVRGMLPKG DATA SEQUENCE RLGRYLFNHL KVYKGAEHPH QAQQP 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 112 K HA 0.000 nan 4.320 nan 0.000 0.191 112 K C 0.000 176.543 176.600 -0.094 0.000 0.988 112 K CA 0.000 56.151 56.287 -0.226 0.000 0.838 112 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 113 K N -0.131 120.355 120.400 0.144 0.000 0.966 113 K HA -0.206 4.114 4.320 -0.000 0.000 0.755 113 K C -0.959 175.827 176.600 0.311 0.000 2.509 113 K CA 1.164 57.622 56.287 0.285 0.000 1.659 113 K CB -1.040 31.586 32.500 0.209 0.000 2.774 113 K HN 0.400 nan 8.250 nan 0.000 0.188 114 W N 0.405 121.775 121.300 0.117 0.000 2.739 114 W HA 0.514 5.174 4.660 -0.000 0.000 0.331 114 W C -0.284 176.226 176.519 -0.016 0.000 1.049 114 W CA -0.230 57.225 57.345 0.184 0.000 1.234 114 W CB 0.960 30.520 29.460 0.167 0.000 1.404 114 W HN 0.343 nan 8.180 nan 0.000 0.477 115 Y N 1.231 121.629 120.300 0.164 0.000 2.524 115 Y HA 0.720 5.270 4.550 -0.000 0.000 0.344 115 Y C -0.165 175.765 175.900 0.049 0.000 1.012 115 Y CA -1.687 56.446 58.100 0.055 0.000 1.068 115 Y CB 1.555 39.965 38.460 -0.084 0.000 1.249 115 Y HN 0.000 nan 8.280 nan 0.000 0.468 116 V N 2.972 122.976 119.914 0.149 0.000 2.555 116 V HA 0.657 4.777 4.120 -0.000 0.000 0.302 116 V C -0.947 175.169 176.094 0.036 0.000 1.038 116 V CA -0.871 61.460 62.300 0.053 0.000 0.887 116 V CB 1.839 33.648 31.823 -0.023 0.000 0.991 116 V HN 0.557 nan 8.190 nan 0.000 0.434 117 V N 3.275 123.197 119.914 0.013 0.000 2.789 117 V HA 0.610 4.730 4.120 -0.000 0.000 0.311 117 V C -1.243 174.855 176.094 0.008 0.000 1.073 117 V CA -0.446 61.864 62.300 0.016 0.000 0.921 117 V CB 2.337 34.172 31.823 0.021 0.000 1.009 117 V HN 1.031 nan 8.190 nan 0.000 0.426 118 D N 4.975 125.384 120.400 0.015 0.000 2.232 118 D HA 0.652 5.292 4.640 -0.000 0.000 0.242 118 D C -0.115 176.202 176.300 0.028 0.000 1.093 118 D CA 0.103 54.113 54.000 0.018 0.000 0.845 118 D CB 1.757 42.568 40.800 0.019 0.000 1.124 118 D HN 0.870 nan 8.370 nan 0.000 0.467 119 A N 3.422 126.262 122.820 0.033 0.000 2.511 119 A HA 0.510 4.830 4.320 -0.000 0.000 0.340 119 A C 0.355 177.967 177.584 0.047 0.000 1.396 119 A CA -0.444 51.619 52.037 0.043 0.000 0.887 119 A CB 0.627 19.655 19.000 0.048 0.000 1.145 119 A HN 0.651 nan 8.150 nan 0.000 0.497 120 T N -0.412 114.168 114.554 0.044 0.000 3.409 120 T HA 0.055 4.405 4.350 -0.000 0.000 0.242 120 T C 1.374 176.099 174.700 0.042 0.000 1.000 120 T CA 0.613 62.739 62.100 0.044 0.000 1.180 120 T CB -0.224 68.666 68.868 0.037 0.000 1.210 120 T HN 0.571 nan 8.240 nan 0.000 0.373 121 D N 1.182 121.602 120.400 0.034 0.000 2.269 121 D HA 0.015 4.655 4.640 -0.000 0.000 0.208 121 D C 0.465 176.783 176.300 0.030 0.000 0.963 121 D CA 0.155 54.172 54.000 0.029 0.000 0.864 121 D CB -0.135 40.679 40.800 0.023 0.000 0.936 121 D HN 0.315 nan 8.370 nan 0.000 0.505 122 L N 2.160 123.405 121.223 0.037 0.000 2.640 122 L HA -0.071 4.269 4.340 -0.000 0.000 0.280 122 L C 1.853 178.749 176.870 0.044 0.000 1.229 122 L CA -0.097 54.766 54.840 0.040 0.000 0.919 122 L CB 0.413 42.501 42.059 0.048 0.000 1.168 122 L HN 0.118 nan 8.230 nan 0.000 0.496 123 I N 2.782 123.371 120.570 0.032 0.000 3.605 123 I HA 0.073 4.243 4.170 -0.000 0.000 0.301 123 I C 0.686 176.830 176.117 0.045 0.000 1.267 123 I CA -0.177 61.137 61.300 0.024 0.000 1.236 123 I CB -0.022 37.980 38.000 0.004 0.000 1.010 123 I HN 0.613 nan 8.210 nan 0.000 0.491 124 L N 1.921 123.186 121.223 0.071 0.000 0.590 124 L HA -0.266 4.074 4.340 -0.000 0.000 0.356 124 L C 0.880 177.796 176.870 0.076 0.000 1.004 124 L CA 1.443 56.343 54.840 0.101 0.000 1.223 124 L CB -1.128 41.040 42.059 0.181 0.000 0.012 124 L HN 0.735 nan 8.230 nan 0.000 0.094 125 G N 3.182 112.028 108.800 0.077 0.000 3.444 125 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.222 125 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.222 125 G C 1.108 176.027 174.900 0.031 0.000 1.358 125 G CA 1.272 46.402 45.100 0.050 0.000 0.880 125 G HN 1.115 nan 8.290 nan 0.000 0.555 126 R N 0.249 120.765 120.500 0.027 0.000 2.237 126 R HA 0.180 4.520 4.340 -0.000 0.000 0.219 126 R C 2.429 178.743 176.300 0.022 0.000 1.080 126 R CA 2.030 58.140 56.100 0.017 0.000 0.995 126 R CB -0.219 30.090 30.300 0.014 0.000 0.875 126 R HN 0.536 nan 8.270 nan 0.000 0.462 127 M N -0.744 118.877 119.600 0.035 0.000 2.466 127 M HA 0.216 4.696 4.480 -0.000 0.000 0.265 127 M C 1.809 178.135 176.300 0.044 0.000 1.122 127 M CA 1.185 56.510 55.300 0.042 0.000 1.157 127 M CB 0.275 32.906 32.600 0.052 0.000 1.352 127 M HN 0.102 nan 8.290 nan 0.000 0.464 128 A N -1.119 121.727 122.820 0.044 0.000 1.972 128 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 128 A C 2.286 179.884 177.584 0.023 0.000 1.169 128 A CA 1.997 54.061 52.037 0.044 0.000 0.635 128 A CB -1.095 17.933 19.000 0.046 0.000 0.810 128 A HN 0.551 nan 8.150 nan 0.000 0.446 129 S N -1.516 114.189 115.700 0.009 0.000 2.527 129 S HA -0.018 4.452 4.470 -0.000 0.000 0.222 129 S C 1.468 176.047 174.600 -0.034 0.000 0.985 129 S CA 1.378 59.570 58.200 -0.014 0.000 0.921 129 S CB -0.255 62.936 63.200 -0.016 0.000 0.772 129 S HN 0.574 nan 8.310 nan 0.000 0.529 130 T N 0.858 115.402 114.554 -0.018 0.000 3.022 130 T HA 0.281 4.631 4.350 -0.000 0.000 0.250 130 T C 1.207 175.892 174.700 -0.026 0.000 1.060 130 T CA 0.080 62.157 62.100 -0.038 0.000 1.013 130 T CB 0.205 69.080 68.868 0.011 0.000 0.982 130 T HN 0.364 nan 8.240 nan 0.000 0.508 131 I N 1.316 121.906 120.570 0.033 0.000 3.526 131 I HA 0.444 4.614 4.170 -0.000 0.000 0.294 131 I C 2.169 178.311 176.117 0.043 0.000 1.229 131 I CA 0.157 61.523 61.300 0.110 0.000 1.408 131 I CB -0.225 37.837 38.000 0.103 0.000 1.127 131 I HN 0.089 nan 8.210 nan 0.000 0.439 132 A N 1.012 123.834 122.820 0.002 0.000 2.216 132 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 132 A C 2.110 179.662 177.584 -0.054 0.000 1.160 132 A CA 1.531 53.566 52.037 -0.003 0.000 0.725 132 A CB -1.087 17.912 19.000 -0.001 0.000 0.784 132 A HN 0.652 nan 8.150 nan 0.000 0.472 133 I N -5.515 114.970 120.570 -0.141 0.000 3.035 133 I HA 0.048 4.218 4.170 -0.000 0.000 0.271 133 I C 1.984 177.953 176.117 -0.247 0.000 1.190 133 I CA 0.575 61.745 61.300 -0.217 0.000 1.472 133 I CB -0.552 37.262 38.000 -0.311 0.000 1.116 133 I HN 0.148 nan 8.210 nan 0.000 0.443 134 H N 2.851 121.865 119.070 -0.094 0.000 2.403 134 H HA 0.140 4.696 4.556 -0.000 0.000 0.298 134 H C 2.250 177.495 175.328 -0.138 0.000 1.059 134 H CA 1.800 57.759 56.048 -0.148 0.000 1.363 134 H CB 0.085 29.738 29.762 -0.181 0.000 1.410 134 H HN 0.529 nan 8.280 nan 0.000 0.528 135 I N -0.746 119.848 120.570 0.039 0.000 3.605 135 I HA 0.113 4.283 4.170 -0.000 0.000 0.301 135 I C 1.819 177.947 176.117 0.018 0.000 1.267 135 I CA 0.781 62.100 61.300 0.032 0.000 1.236 135 I CB 0.047 38.094 38.000 0.077 0.000 1.010 135 I HN -0.028 nan 8.210 nan 0.000 0.491 136 R N 1.186 121.674 120.500 -0.019 0.000 2.573 136 R HA 0.263 4.603 4.340 -0.000 0.000 0.224 136 R C 1.323 177.600 176.300 -0.038 0.000 0.904 136 R CA 0.773 56.862 56.100 -0.019 0.000 0.995 136 R CB 0.740 31.026 30.300 -0.024 0.000 1.430 136 R HN 0.402 nan 8.270 nan 0.000 0.631 137 G N 2.031 110.794 108.800 -0.062 0.000 2.144 137 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 137 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 137 G C 0.528 175.390 174.900 -0.064 0.000 0.988 137 G CA 0.402 45.465 45.100 -0.063 0.000 0.659 137 G HN 0.234 nan 8.290 nan 0.000 0.522 138 K N 0.907 121.255 120.400 -0.086 0.000 2.574 138 K HA 0.099 4.419 4.320 -0.000 0.000 0.193 138 K C 1.800 178.339 176.600 -0.102 0.000 1.035 138 K CA 1.534 57.766 56.287 -0.092 0.000 0.982 138 K CB -0.180 32.255 32.500 -0.109 0.000 0.795 138 K HN 0.484 nan 8.250 nan 0.000 0.491 139 N N -0.841 117.795 118.700 -0.105 0.000 2.348 139 N HA 0.108 4.848 4.740 -0.000 0.000 0.183 139 N C 0.217 175.703 175.510 -0.041 0.000 1.094 139 N CA 0.157 53.156 53.050 -0.085 0.000 0.885 139 N CB 0.608 39.036 38.487 -0.098 0.000 1.065 139 N HN 0.102 nan 8.380 nan 0.000 0.472 140 L N 0.113 121.315 121.223 -0.036 0.000 2.687 140 L HA 0.540 4.880 4.340 -0.000 0.000 0.252 140 L C 0.641 177.511 176.870 0.000 0.000 1.115 140 L CA -1.003 53.828 54.840 -0.015 0.000 0.893 140 L CB 0.296 42.343 42.059 -0.021 0.000 1.670 140 L HN -0.140 nan 8.230 nan 0.000 0.531 141 A N 0.641 123.473 122.820 0.019 0.000 3.030 141 A HA 0.110 4.430 4.320 -0.000 0.000 0.273 141 A C 0.460 178.083 177.584 0.064 0.000 1.841 141 A CA 0.172 52.238 52.037 0.049 0.000 1.479 141 A CB -0.745 18.287 19.000 0.053 0.000 1.048 141 A HN 0.437 nan 8.150 nan 0.000 0.612 142 S N 1.304 117.028 115.700 0.039 0.000 3.530 142 S HA 0.228 4.698 4.470 -0.000 0.000 0.279 142 S C -0.417 174.216 174.600 0.056 0.000 1.280 142 S CA -0.198 58.022 58.200 0.034 0.000 0.946 142 S CB -0.522 62.672 63.200 -0.010 0.000 1.501 142 S HN 0.530 nan 8.310 nan 0.000 0.498 143 Y N 4.199 124.493 120.300 -0.009 0.000 2.696 143 Y HA 0.416 4.966 4.550 -0.000 0.000 0.378 143 Y C 0.520 176.419 175.900 -0.002 0.000 1.012 143 Y CA -0.389 57.708 58.100 -0.006 0.000 1.396 143 Y CB 0.464 38.921 38.460 -0.004 0.000 1.415 143 Y HN 0.550 nan 8.280 nan 0.000 0.569 144 T N 1.949 116.570 114.554 0.111 0.000 3.883 144 T HA 0.152 4.502 4.350 -0.000 0.000 0.175 144 T C -2.578 172.144 174.700 0.037 0.000 0.534 144 T CA -0.621 61.535 62.100 0.093 0.000 1.036 144 T CB 0.025 68.957 68.868 0.107 0.000 1.273 144 T HN 0.088 nan 8.240 nan 0.000 0.534 145 P HA -0.071 nan 4.420 nan 0.000 0.224 145 P C 1.444 178.754 177.300 0.017 0.000 1.142 145 P CA 1.163 64.261 63.100 -0.003 0.000 0.778 145 P CB 0.119 31.804 31.700 -0.025 0.000 0.764 146 S N -2.794 112.923 115.700 0.028 0.000 2.501 146 S HA 0.083 4.553 4.470 -0.000 0.000 0.220 146 S C 0.701 175.327 174.600 0.043 0.000 0.997 146 S CA -0.032 58.190 58.200 0.036 0.000 0.919 146 S CB -0.439 62.782 63.200 0.035 0.000 0.778 146 S HN -0.127 nan 8.310 nan 0.000 0.523 147 V N 2.150 122.090 119.914 0.043 0.000 2.628 147 V HA 0.461 4.581 4.120 -0.000 0.000 0.306 147 V C -0.554 175.567 176.094 0.046 0.000 1.045 147 V CA -1.017 61.308 62.300 0.042 0.000 0.905 147 V CB 1.707 33.554 31.823 0.040 0.000 0.997 147 V HN 0.295 nan 8.190 nan 0.000 0.436 148 D N 4.053 124.485 120.400 0.053 0.000 2.304 148 D HA 0.695 5.335 4.640 -0.000 0.000 0.247 148 D C -0.158 176.182 176.300 0.067 0.000 1.089 148 D CA -0.101 53.942 54.000 0.072 0.000 0.910 148 D CB 0.807 41.669 40.800 0.104 0.000 1.199 148 D HN 0.647 nan 8.370 nan 0.000 0.426 149 M N 0.735 120.362 119.600 0.045 0.000 3.643 149 M HA 0.650 5.130 4.480 -0.000 0.000 0.321 149 M C -0.335 175.913 176.300 -0.087 0.000 1.394 149 M CA -0.480 54.812 55.300 -0.014 0.000 0.893 149 M CB 0.946 33.540 32.600 -0.011 0.000 1.901 149 M HN 0.677 nan 8.290 nan 0.000 0.513 150 G N 0.261 108.960 108.800 -0.169 0.000 2.483 150 G HA2 0.458 4.418 3.960 -0.000 0.000 0.521 150 G HA3 0.458 4.418 3.960 -0.000 0.000 0.521 150 G C -1.120 173.523 174.900 -0.427 0.000 1.278 150 G CA -0.153 44.821 45.100 -0.210 0.000 0.965 150 G HN 1.781 nan 8.290 nan 0.000 0.504 151 A N -0.922 121.685 122.820 -0.355 0.000 2.293 151 A HA 0.764 5.084 4.320 -0.000 0.000 0.302 151 A C -0.119 177.148 177.584 -0.529 0.000 1.119 151 A CA -0.293 51.483 52.037 -0.435 0.000 0.823 151 A CB 0.398 19.217 19.000 -0.302 0.000 1.097 151 A HN 1.208 nan 8.150 nan 0.000 0.491 152 F N 1.972 121.675 119.950 -0.411 0.000 2.871 152 F HA 0.233 4.760 4.527 -0.000 0.000 0.317 152 F C 0.465 176.002 175.800 -0.438 0.000 1.193 152 F CA -0.571 57.005 58.000 -0.707 0.000 1.311 152 F CB -0.511 37.384 39.000 -1.842 0.000 1.380 152 F HN 0.165 nan 8.300 nan 0.000 0.557 153 V N 3.678 123.560 119.914 -0.054 0.000 2.673 153 V HA 0.066 4.186 4.120 -0.000 0.000 0.303 153 V C 0.477 176.594 176.094 0.038 0.000 1.046 153 V CA -0.149 62.168 62.300 0.029 0.000 1.126 153 V CB 0.268 32.049 31.823 -0.070 0.000 0.934 153 V HN 0.386 nan 8.190 nan 0.000 0.487 154 I N 2.316 122.929 120.570 0.072 0.000 2.730 154 I HA 0.724 4.894 4.170 -0.000 0.000 0.298 154 I C -0.541 175.582 176.117 0.011 0.000 1.089 154 I CA -1.068 60.252 61.300 0.033 0.000 1.041 154 I CB 2.111 40.137 38.000 0.045 0.000 1.235 154 I HN 0.221 nan 8.210 nan 0.000 0.423 155 V N 4.876 124.787 119.914 -0.004 0.000 2.732 155 V HA 0.112 4.232 4.120 -0.000 0.000 0.297 155 V C 0.896 176.992 176.094 0.004 0.000 1.060 155 V CA -0.046 62.255 62.300 0.002 0.000 1.038 155 V CB 1.715 33.546 31.823 0.012 0.000 1.003 155 V HN 0.740 nan 8.190 nan 0.000 0.481 156 V N 3.142 123.054 119.914 -0.004 0.000 2.521 156 V HA 0.016 4.136 4.120 -0.000 0.000 0.239 156 V C 1.467 177.599 176.094 0.063 0.000 1.053 156 V CA 1.490 63.794 62.300 0.005 0.000 1.073 156 V CB 0.270 32.059 31.823 -0.057 0.000 0.746 156 V HN 0.974 nan 8.190 nan 0.000 0.476 157 N N 0.671 119.400 118.700 0.048 0.000 2.358 157 N HA 0.401 5.141 4.740 -0.000 0.000 0.209 157 N C 1.250 176.794 175.510 0.056 0.000 1.033 157 N CA 1.681 54.766 53.050 0.058 0.000 1.021 157 N CB -0.438 38.078 38.487 0.048 0.000 1.244 157 N HN 0.601 nan 8.380 nan 0.000 0.523 158 A N 0.198 123.048 122.820 0.049 0.000 3.153 158 A HA -0.243 4.077 4.320 -0.000 0.000 0.265 158 A C 1.048 178.659 177.584 0.045 0.000 1.212 158 A CA 1.918 53.983 52.037 0.047 0.000 1.018 158 A CB -2.373 16.648 19.000 0.035 0.000 1.130 158 A HN 0.703 nan 8.150 nan 0.000 0.873 159 D N -1.108 119.322 120.400 0.050 0.000 2.323 159 D HA 0.030 4.670 4.640 -0.000 0.000 0.218 159 D C 1.239 177.575 176.300 0.060 0.000 0.973 159 D CA 1.008 55.036 54.000 0.046 0.000 0.890 159 D CB -0.329 40.498 40.800 0.045 0.000 1.011 159 D HN 0.559 nan 8.370 nan 0.000 0.499 160 K N 1.168 121.605 120.400 0.063 0.000 2.446 160 K HA 0.197 4.517 4.320 -0.000 0.000 0.203 160 K C 0.427 177.074 176.600 0.079 0.000 1.027 160 K CA -0.280 56.047 56.287 0.067 0.000 1.166 160 K CB 1.512 34.044 32.500 0.053 0.000 0.869 160 K HN -0.026 nan 8.250 nan 0.000 0.504 161 V N 1.609 121.579 119.914 0.094 0.000 2.694 161 V HA 0.079 4.199 4.120 -0.000 0.000 0.306 161 V C 0.551 176.720 176.094 0.126 0.000 1.054 161 V CA -0.069 62.294 62.300 0.106 0.000 1.161 161 V CB 0.368 32.264 31.823 0.122 0.000 0.916 161 V HN 0.404 nan 8.190 nan 0.000 0.490 162 A N 5.027 127.898 122.820 0.084 0.000 2.311 162 A HA 0.564 4.884 4.320 -0.000 0.000 0.272 162 A C 0.985 178.587 177.584 0.030 0.000 1.438 162 A CA 0.586 52.652 52.037 0.048 0.000 0.819 162 A CB 0.785 19.797 19.000 0.021 0.000 1.336 162 A HN 1.726 nan 8.150 nan 0.000 0.528 163 V N -2.261 117.618 119.914 -0.058 0.000 3.093 163 V HA 0.240 4.360 4.120 -0.000 0.000 0.251 163 V C 0.474 176.496 176.094 -0.119 0.000 1.719 163 V CA 1.384 63.596 62.300 -0.147 0.000 1.026 163 V CB -0.341 31.198 31.823 -0.473 0.000 0.926 163 V HN 2.110 nan 8.190 nan 0.000 0.396 164 S N 0.722 116.366 115.700 -0.094 0.000 3.430 164 S HA 0.246 4.716 4.470 -0.000 0.000 0.442 164 S C 0.107 174.655 174.600 -0.086 0.000 0.845 164 S CA 1.323 59.481 58.200 -0.069 0.000 1.357 164 S CB -1.520 61.654 63.200 -0.042 0.000 0.925 164 S HN 2.539 nan 8.310 nan 0.000 0.642 165 G N 2.313 111.054 108.800 -0.099 0.000 2.352 165 G HA2 0.256 4.216 3.960 -0.000 0.000 0.302 165 G HA3 0.256 4.216 3.960 -0.000 0.000 0.302 165 G C -0.362 174.473 174.900 -0.109 0.000 1.370 165 G CA -0.219 44.823 45.100 -0.095 0.000 0.918 165 G HN 0.350 nan 8.290 nan 0.000 0.610 166 K N -0.120 120.230 120.400 -0.083 0.000 2.444 166 K HA 0.053 4.373 4.320 -0.000 0.000 0.193 166 K C 2.136 178.690 176.600 -0.078 0.000 1.024 166 K CA 0.745 56.990 56.287 -0.070 0.000 1.077 166 K CB 0.175 32.649 32.500 -0.043 0.000 0.833 166 K HN 0.551 nan 8.250 nan 0.000 0.517 167 K N 0.915 121.251 120.400 -0.107 0.000 2.515 167 K HA -0.107 4.213 4.320 -0.000 0.000 0.196 167 K C 1.803 178.326 176.600 -0.127 0.000 1.038 167 K CA 0.748 56.978 56.287 -0.095 0.000 0.967 167 K CB -0.032 32.406 32.500 -0.103 0.000 0.780 167 K HN -0.020 nan 8.250 nan 0.000 0.483 168 R N 1.781 122.122 120.500 -0.264 0.000 2.285 168 R HA -0.068 4.272 4.340 -0.000 0.000 0.213 168 R C 0.721 177.039 176.300 0.030 0.000 1.068 168 R CA 1.644 57.509 56.100 -0.390 0.000 1.004 168 R CB 0.031 30.096 30.300 -0.391 0.000 0.873 168 R HN 0.468 nan 8.270 nan 0.000 0.467 169 T N -3.526 111.049 114.554 0.036 0.000 3.111 169 T HA 0.085 4.435 4.350 -0.000 0.000 0.284 169 T C 0.157 174.905 174.700 0.079 0.000 0.983 169 T CA -0.495 61.654 62.100 0.082 0.000 0.900 169 T CB 0.463 69.356 68.868 0.042 0.000 1.132 169 T HN 0.390 nan 8.240 nan 0.000 0.531 170 Q N -0.540 119.306 119.800 0.076 0.000 2.991 170 Q HA 0.347 4.687 4.340 -0.000 0.000 0.255 170 Q C 0.337 176.359 176.000 0.036 0.000 0.683 170 Q CA -0.751 55.086 55.803 0.056 0.000 1.018 170 Q CB 0.365 29.117 28.738 0.023 0.000 1.503 170 Q HN -0.044 nan 8.270 nan 0.000 0.361 171 K N 1.153 121.601 120.400 0.079 0.000 1.995 171 K HA 0.265 4.585 4.320 -0.000 0.000 0.217 171 K C 0.819 177.360 176.600 -0.099 0.000 1.030 171 K CA 1.444 57.721 56.287 -0.016 0.000 0.971 171 K CB -0.035 32.487 32.500 0.036 0.000 0.775 171 K HN 0.530 nan 8.250 nan 0.000 0.446 172 L N -3.552 117.570 121.223 -0.167 0.000 1.651 172 L HA 0.036 4.376 4.340 -0.000 0.000 0.082 172 L C -0.879 175.977 176.870 -0.023 0.000 1.660 172 L CA -0.422 54.336 54.840 -0.137 0.000 1.005 172 L CB 0.369 42.298 42.059 -0.217 0.000 1.874 172 L HN 0.297 nan 8.230 nan 0.000 0.416 173 Y N 2.613 122.935 120.300 0.038 0.000 2.725 173 Y HA -0.179 4.371 4.550 -0.000 0.000 0.098 173 Y C -0.121 175.810 175.900 0.052 0.000 1.819 173 Y CA 0.752 58.882 58.100 0.050 0.000 1.226 173 Y CB -1.066 37.421 38.460 0.045 0.000 1.865 173 Y HN 0.295 nan 8.280 nan 0.000 0.293 174 R N 2.721 123.330 120.500 0.182 0.000 2.807 174 R HA 0.896 5.236 4.340 -0.000 0.000 0.276 174 R C -0.447 175.925 176.300 0.120 0.000 0.979 174 R CA -1.359 54.811 56.100 0.118 0.000 0.928 174 R CB 2.982 33.321 30.300 0.065 0.000 1.191 174 R HN 0.626 nan 8.270 nan 0.000 0.471 175 R N 0.553 121.107 120.500 0.091 0.000 2.629 175 R HA 0.389 4.729 4.340 -0.000 0.000 0.266 175 R C -1.690 174.685 176.300 0.126 0.000 1.051 175 R CA -0.995 55.160 56.100 0.092 0.000 0.895 175 R CB 1.785 32.122 30.300 0.062 0.000 1.246 175 R HN 0.756 nan 8.270 nan 0.000 0.459 176 H N 0.439 119.513 119.070 0.006 0.000 2.667 176 H HA 0.230 4.785 4.556 -0.000 0.000 0.353 176 H C -0.576 174.749 175.328 -0.005 0.000 1.072 176 H CA -0.597 55.453 56.048 0.002 0.000 1.214 176 H CB 2.578 32.342 29.762 0.003 0.000 1.600 176 H HN 0.708 nan 8.280 nan 0.000 0.527 177 S N 2.866 118.675 115.700 0.182 0.000 2.671 177 S HA 0.140 4.610 4.470 -0.000 0.000 0.220 177 S C 1.580 176.079 174.600 -0.169 0.000 0.951 177 S CA 0.766 58.964 58.200 -0.003 0.000 0.932 177 S CB -0.476 62.751 63.200 0.044 0.000 0.777 177 S HN 1.071 nan 8.310 nan 0.000 0.508 178 G N 1.458 109.894 108.800 -0.607 0.000 2.245 178 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 178 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 178 G C 0.290 175.040 174.900 -0.251 0.000 0.985 178 G CA 0.149 44.881 45.100 -0.615 0.000 0.625 178 G HN 0.479 nan 8.290 nan 0.000 0.536 179 R N 0.720 121.206 120.500 -0.022 0.000 2.863 179 R HA 0.239 4.579 4.340 -0.000 0.000 0.273 179 R C -0.522 175.898 176.300 0.200 0.000 1.057 179 R CA -1.050 55.105 56.100 0.092 0.000 1.191 179 R CB -0.250 30.107 30.300 0.095 0.000 1.104 179 R HN 0.255 nan 8.270 nan 0.000 0.519 180 P HA -0.125 nan 4.420 nan 0.000 0.217 180 P C 0.993 178.344 177.300 0.084 0.000 1.150 180 P CA 1.567 64.724 63.100 0.094 0.000 0.832 180 P CB 0.185 31.915 31.700 0.049 0.000 0.787 181 G N -0.609 108.232 108.800 0.069 0.000 2.655 181 G HA2 0.310 4.270 3.960 -0.000 0.000 0.217 181 G HA3 0.310 4.270 3.960 -0.000 0.000 0.217 181 G C 1.070 175.941 174.900 -0.048 0.000 1.279 181 G CA 0.947 46.054 45.100 0.012 0.000 0.870 181 G HN 0.521 nan 8.290 nan 0.000 0.560 182 G N 0.162 108.968 108.800 0.009 0.000 2.627 182 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.312 182 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.312 182 G C 1.030 175.828 174.900 -0.171 0.000 1.299 182 G CA 1.007 46.087 45.100 -0.034 0.000 0.989 182 G HN 1.735 nan 8.290 nan 0.000 0.547 183 L N -2.424 118.604 121.223 -0.325 0.000 5.188 183 L HA -0.189 4.151 4.340 -0.000 0.000 0.431 183 L C 0.778 177.608 176.870 -0.068 0.000 1.017 183 L CA 1.889 56.609 54.840 -0.199 0.000 1.195 183 L CB -0.982 40.971 42.059 -0.177 0.000 1.860 183 L HN 0.740 nan 8.230 nan 0.000 0.691 184 K N 3.148 123.528 120.400 -0.034 0.000 2.325 184 K HA -0.101 4.219 4.320 -0.000 0.000 0.258 184 K C 0.403 177.015 176.600 0.021 0.000 1.250 184 K CA 1.593 57.881 56.287 0.002 0.000 1.260 184 K CB -0.622 31.889 32.500 0.018 0.000 0.785 184 K HN 0.656 nan 8.250 nan 0.000 0.501 185 E N 2.159 122.373 120.200 0.023 0.000 2.202 185 E HA 0.410 4.760 4.350 -0.000 0.000 0.272 185 E C -0.562 176.073 176.600 0.059 0.000 0.951 185 E CA -0.972 55.457 56.400 0.049 0.000 0.813 185 E CB 1.582 31.305 29.700 0.039 0.000 1.151 185 E HN 0.492 nan 8.360 nan 0.000 0.398 186 E N 1.353 121.609 120.200 0.094 0.000 2.340 186 E HA 0.339 4.689 4.350 -0.000 0.000 0.273 186 E C -1.083 175.611 176.600 0.156 0.000 0.891 186 E CA -1.031 55.422 56.400 0.088 0.000 0.757 186 E CB 1.977 31.703 29.700 0.042 0.000 1.231 186 E HN 0.409 nan 8.360 nan 0.000 0.439 187 T N 1.220 115.858 114.554 0.139 0.000 2.913 187 T HA 0.147 4.497 4.350 -0.000 0.000 0.287 187 T C 0.439 175.291 174.700 0.253 0.000 1.008 187 T CA -0.560 61.666 62.100 0.209 0.000 1.067 187 T CB 0.328 69.288 68.868 0.152 0.000 0.996 187 T HN 0.528 nan 8.240 nan 0.000 0.513 188 F N 2.776 122.864 119.950 0.230 0.000 2.147 188 F HA -0.144 4.383 4.527 -0.000 0.000 0.301 188 F C 2.258 178.098 175.800 0.067 0.000 1.084 188 F CA 2.357 60.477 58.000 0.199 0.000 1.268 188 F CB -0.204 38.952 39.000 0.260 0.000 1.009 188 F HN 0.784 nan 8.300 nan 0.000 0.486 189 D N -0.207 120.415 120.400 0.370 0.000 2.221 189 D HA -0.211 4.429 4.640 -0.000 0.000 0.204 189 D C 1.869 178.231 176.300 0.103 0.000 0.982 189 D CA 1.370 55.511 54.000 0.234 0.000 0.857 189 D CB -0.093 40.801 40.800 0.155 0.000 0.934 189 D HN 0.534 nan 8.370 nan 0.000 0.475 190 Q N -0.673 119.158 119.800 0.052 0.000 2.212 190 Q HA -0.052 4.288 4.340 -0.000 0.000 0.199 190 Q C 2.366 178.320 176.000 -0.077 0.000 0.950 190 Q CA 0.326 56.127 55.803 -0.005 0.000 0.863 190 Q CB 0.156 28.894 28.738 0.001 0.000 0.944 190 Q HN 0.219 nan 8.270 nan 0.000 0.465 191 L N 1.364 122.477 121.223 -0.184 0.000 2.042 191 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 191 L C 2.452 179.196 176.870 -0.211 0.000 1.076 191 L CA 1.951 56.613 54.840 -0.296 0.000 0.749 191 L CB -0.845 40.847 42.059 -0.611 0.000 0.893 191 L HN 0.323 nan 8.230 nan 0.000 0.432 192 Q N -0.912 118.788 119.800 -0.165 0.000 2.436 192 Q HA -0.203 4.137 4.340 -0.000 0.000 0.209 192 Q C 1.906 177.894 176.000 -0.021 0.000 0.965 192 Q CA 1.123 56.889 55.803 -0.062 0.000 0.910 192 Q CB -0.132 28.630 28.738 0.039 0.000 0.980 192 Q HN 0.263 nan 8.270 nan 0.000 0.491 193 K N 1.588 121.973 120.400 -0.024 0.000 2.168 193 K HA 0.027 4.347 4.320 -0.000 0.000 0.201 193 K C -0.120 176.470 176.600 -0.016 0.000 1.049 193 K CA 0.764 57.047 56.287 -0.006 0.000 0.974 193 K CB 0.498 33.000 32.500 0.003 0.000 0.792 193 K HN 0.256 nan 8.250 nan 0.000 0.463 194 R N 0.491 120.970 120.500 -0.034 0.000 2.534 194 R HA 0.426 4.766 4.340 -0.000 0.000 0.301 194 R C -0.499 175.771 176.300 -0.049 0.000 0.961 194 R CA -0.614 55.467 56.100 -0.032 0.000 0.871 194 R CB 0.379 30.663 30.300 -0.027 0.000 1.170 194 R HN -0.001 nan 8.270 nan 0.000 0.446 195 I N 0.669 121.220 120.570 -0.031 0.000 6.945 195 I HA -0.156 4.014 4.170 -0.000 0.000 0.126 195 I C -1.625 174.459 176.117 -0.054 0.000 1.748 195 I CA -0.011 61.269 61.300 -0.033 0.000 2.254 195 I CB -1.443 36.534 38.000 -0.039 0.000 3.408 195 I HN 0.670 nan 8.210 nan 0.000 0.230 196 P HA -0.039 nan 4.420 nan 0.000 0.239 196 P C 1.157 178.432 177.300 -0.041 0.000 1.184 196 P CA 0.958 64.023 63.100 -0.057 0.000 0.760 196 P CB 0.376 32.062 31.700 -0.024 0.000 0.884 197 E N -0.897 119.286 120.200 -0.027 0.000 2.385 197 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 197 E C 1.334 177.924 176.600 -0.016 0.000 1.013 197 E CA 0.511 56.898 56.400 -0.022 0.000 0.866 197 E CB -0.188 29.500 29.700 -0.020 0.000 0.832 197 E HN 0.222 nan 8.360 nan 0.000 0.500 198 R N 0.054 120.537 120.500 -0.028 0.000 2.427 198 R HA 0.312 4.652 4.340 -0.000 0.000 0.262 198 R C 1.582 177.861 176.300 -0.034 0.000 0.943 198 R CA -0.042 56.057 56.100 -0.002 0.000 1.081 198 R CB 0.186 30.473 30.300 -0.023 0.000 1.166 198 R HN 0.181 nan 8.270 nan 0.000 0.534 199 I N 0.396 120.914 120.570 -0.086 0.000 2.716 199 I HA -0.105 4.065 4.170 -0.000 0.000 0.259 199 I C 1.089 177.187 176.117 -0.030 0.000 1.172 199 I CA 0.945 62.150 61.300 -0.159 0.000 1.478 199 I CB 0.411 38.272 38.000 -0.231 0.000 1.104 199 I HN 0.082 nan 8.210 nan 0.000 0.439 200 I N 0.222 120.808 120.570 0.026 0.000 3.339 200 I HA 0.009 4.179 4.170 -0.000 0.000 0.285 200 I C 2.161 178.355 176.117 0.129 0.000 1.201 200 I CA 0.677 62.020 61.300 0.072 0.000 1.434 200 I CB -1.089 36.946 38.000 0.058 0.000 1.152 200 I HN 0.181 nan 8.210 nan 0.000 0.443 201 E N 0.643 120.946 120.200 0.171 0.000 2.012 201 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 201 E C 2.058 178.816 176.600 0.264 0.000 1.007 201 E CA 1.548 58.163 56.400 0.359 0.000 0.816 201 E CB -0.430 29.536 29.700 0.444 0.000 0.762 201 E HN 0.545 nan 8.360 nan 0.000 0.451 202 H N -0.055 119.042 119.070 0.045 0.000 2.460 202 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 202 H C 1.965 177.297 175.328 0.007 0.000 1.103 202 H CA 0.729 56.761 56.048 -0.027 0.000 1.292 202 H CB 0.168 29.925 29.762 -0.009 0.000 1.376 202 H HN 0.203 nan 8.280 nan 0.000 0.531 203 A N 0.426 123.309 122.820 0.105 0.000 1.872 203 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 203 A C 2.592 180.203 177.584 0.045 0.000 1.187 203 A CA 1.592 53.653 52.037 0.040 0.000 0.614 203 A CB -0.826 18.217 19.000 0.072 0.000 0.826 203 A HN 0.403 nan 8.150 nan 0.000 0.442 204 V N -2.099 117.868 119.914 0.089 0.000 2.871 204 V HA -0.104 4.016 4.120 -0.000 0.000 0.256 204 V C 2.110 178.230 176.094 0.044 0.000 1.082 204 V CA 1.566 63.919 62.300 0.087 0.000 1.105 204 V CB -0.963 30.952 31.823 0.154 0.000 0.713 204 V HN 0.480 nan 8.190 nan 0.000 0.473 205 R N 1.575 122.064 120.500 -0.019 0.000 2.083 205 R HA -0.033 4.307 4.340 -0.000 0.000 0.237 205 R C 2.435 178.692 176.300 -0.073 0.000 1.137 205 R CA 1.724 57.728 56.100 -0.159 0.000 0.951 205 R CB -1.003 29.120 30.300 -0.296 0.000 0.851 205 R HN 0.608 nan 8.270 nan 0.000 0.434 206 G N 0.129 108.916 108.800 -0.022 0.000 2.679 206 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.212 206 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.212 206 G C 1.207 176.092 174.900 -0.025 0.000 1.137 206 G CA 0.253 45.340 45.100 -0.023 0.000 0.787 206 G HN 0.099 nan 8.290 nan 0.000 0.534 207 M N -0.049 119.540 119.600 -0.017 0.000 2.414 207 M HA 0.363 4.843 4.480 -0.000 0.000 0.251 207 M C 0.616 176.908 176.300 -0.014 0.000 1.116 207 M CA 0.034 55.326 55.300 -0.013 0.000 1.056 207 M CB -0.161 32.439 32.600 -0.001 0.000 1.388 207 M HN -0.003 nan 8.290 nan 0.000 0.487 208 L N 3.272 124.485 121.223 -0.017 0.000 2.305 208 L HA 0.261 4.601 4.340 -0.000 0.000 0.281 208 L C -1.630 175.224 176.870 -0.027 0.000 1.085 208 L CA -1.547 53.284 54.840 -0.015 0.000 0.813 208 L CB 0.282 42.333 42.059 -0.013 0.000 1.157 208 L HN -0.001 nan 8.230 nan 0.000 0.436 209 P HA 0.221 nan 4.420 nan 0.000 0.275 209 P C -0.512 176.774 177.300 -0.024 0.000 1.266 209 P CA -0.435 62.652 63.100 -0.022 0.000 0.793 209 P CB 0.842 32.532 31.700 -0.017 0.000 1.074 210 K N -1.597 118.790 120.400 -0.022 0.000 1.970 210 K HA -0.160 4.160 4.320 -0.000 0.000 0.407 210 K C 1.168 177.743 176.600 -0.041 0.000 1.724 210 K CA 1.878 58.151 56.287 -0.023 0.000 0.807 210 K CB -2.142 30.352 32.500 -0.010 0.000 1.153 210 K HN 0.778 nan 8.250 nan 0.000 0.789 211 G N -0.793 107.977 108.800 -0.050 0.000 2.613 211 G HA2 0.042 4.002 3.960 -0.000 0.000 0.208 211 G HA3 0.042 4.002 3.960 -0.000 0.000 0.208 211 G C 0.849 175.683 174.900 -0.111 0.000 1.318 211 G CA 0.509 45.565 45.100 -0.074 0.000 0.559 211 G HN 0.456 nan 8.290 nan 0.000 1.015 212 R N -0.017 120.420 120.500 -0.104 0.000 2.206 212 R HA 0.464 4.804 4.340 -0.000 0.000 0.198 212 R C 2.117 178.254 176.300 -0.271 0.000 0.986 212 R CA 0.284 56.280 56.100 -0.174 0.000 1.029 212 R CB -0.330 29.920 30.300 -0.083 0.000 0.966 212 R HN 0.336 nan 8.270 nan 0.000 0.487 213 L N 0.977 122.154 121.223 -0.076 0.000 2.102 213 L HA 0.235 4.575 4.340 -0.000 0.000 0.202 213 L C 2.227 179.119 176.870 0.038 0.000 1.076 213 L CA 1.385 56.280 54.840 0.091 0.000 0.761 213 L CB -0.477 41.659 42.059 0.129 0.000 0.921 213 L HN 0.368 nan 8.230 nan 0.000 0.444 214 G N -0.426 108.362 108.800 -0.020 0.000 2.498 214 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 214 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 214 G C 1.557 176.428 174.900 -0.049 0.000 1.119 214 G CA 0.701 45.791 45.100 -0.017 0.000 0.766 214 G HN 0.257 nan 8.290 nan 0.000 0.552 215 R N -0.135 120.268 120.500 -0.162 0.000 2.092 215 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 215 R C 2.027 178.262 176.300 -0.108 0.000 1.119 215 R CA 1.020 57.017 56.100 -0.171 0.000 0.970 215 R CB -0.765 29.349 30.300 -0.310 0.000 0.864 215 R HN 0.434 nan 8.270 nan 0.000 0.440 216 Y N -0.058 120.227 120.300 -0.025 0.000 2.274 216 Y HA -0.114 4.436 4.550 0.000 0.000 0.290 216 Y C 1.753 177.423 175.900 -0.383 0.000 1.145 216 Y CA 0.912 58.933 58.100 -0.133 0.000 1.203 216 Y CB -0.427 37.978 38.460 -0.090 0.000 0.984 216 Y HN -0.012 nan 8.280 nan 0.000 0.533 217 L N -1.704 119.470 121.223 -0.082 0.000 2.362 217 L HA -0.162 4.178 4.340 -0.000 0.000 0.219 217 L C 2.059 178.923 176.870 -0.011 0.000 1.134 217 L CA 1.226 55.993 54.840 -0.123 0.000 0.807 217 L CB -1.108 40.958 42.059 0.012 0.000 0.927 217 L HN 0.163 nan 8.230 nan 0.000 0.447 218 F N 0.769 120.654 119.950 -0.108 0.000 2.293 218 F HA -0.054 4.474 4.527 0.000 0.000 0.297 218 F C 1.883 177.678 175.800 -0.008 0.000 1.089 218 F CA 0.895 58.867 58.000 -0.045 0.000 1.377 218 F CB -0.329 38.640 39.000 -0.051 0.000 1.051 218 F HN 0.148 nan 8.300 nan 0.000 0.511 219 N N -0.659 117.979 118.700 -0.104 0.000 2.571 219 N HA -0.062 4.678 4.740 -0.000 0.000 0.189 219 N C 0.014 175.607 175.510 0.138 0.000 1.154 219 N CA 0.674 53.682 53.050 -0.069 0.000 0.907 219 N CB -0.586 37.959 38.487 0.097 0.000 0.977 219 N HN 0.473 nan 8.380 nan 0.000 0.449 220 H N -0.289 118.756 119.070 -0.041 0.000 2.490 220 H HA 0.349 4.905 4.556 0.000 0.000 0.285 220 H C -0.569 174.726 175.328 -0.055 0.000 1.127 220 H CA -0.325 55.720 56.048 -0.004 0.000 0.993 220 H CB 0.531 30.417 29.762 0.206 0.000 1.653 220 H HN 0.031 nan 8.280 nan 0.000 0.557 221 L N 1.569 122.771 121.223 -0.035 0.000 2.614 221 L HA 0.367 4.707 4.340 -0.000 0.000 0.264 221 L C -1.794 174.964 176.870 -0.187 0.000 0.940 221 L CA -0.901 53.889 54.840 -0.084 0.000 0.903 221 L CB 1.609 43.631 42.059 -0.062 0.000 1.306 221 L HN 0.009 nan 8.230 nan 0.000 0.410 222 K N 2.735 123.036 120.400 -0.164 0.000 2.259 222 K HA 0.617 4.937 4.320 -0.000 0.000 0.249 222 K C 0.290 176.741 176.600 -0.248 0.000 0.942 222 K CA -0.397 55.699 56.287 -0.319 0.000 0.816 222 K CB 2.217 34.476 32.500 -0.402 0.000 1.155 222 K HN 0.382 nan 8.250 nan 0.000 0.428 223 V N -1.925 117.794 119.914 -0.325 0.000 3.137 223 V HA 0.324 4.444 4.120 -0.000 0.000 0.236 223 V C 0.112 176.210 176.094 0.007 0.000 1.260 223 V CA 0.067 62.298 62.300 -0.116 0.000 1.244 223 V CB -0.901 30.881 31.823 -0.069 0.000 1.016 223 V HN 0.724 nan 8.190 nan 0.000 0.477 224 Y N 0.379 120.693 120.300 0.022 0.000 3.239 224 Y HA -0.324 4.226 4.550 0.000 0.000 0.385 224 Y C 1.859 177.777 175.900 0.030 0.000 1.202 224 Y CA 1.228 59.349 58.100 0.036 0.000 1.317 224 Y CB -1.591 36.905 38.460 0.060 0.000 1.131 224 Y HN 0.412 nan 8.280 nan 0.000 0.514 225 K N 0.672 121.220 120.400 0.247 0.000 1.974 225 K HA 0.381 4.701 4.320 -0.000 0.000 0.211 225 K C 0.586 177.252 176.600 0.111 0.000 1.039 225 K CA 1.693 58.058 56.287 0.131 0.000 0.947 225 K CB -0.546 32.012 32.500 0.097 0.000 0.735 225 K HN 1.221 nan 8.250 nan 0.000 0.441 226 G N -3.379 105.487 108.800 0.110 0.000 2.358 226 G HA2 0.456 4.416 3.960 -0.000 0.000 0.301 226 G HA3 0.456 4.416 3.960 -0.000 0.000 0.301 226 G C -0.578 174.369 174.900 0.078 0.000 1.539 226 G CA -0.010 45.143 45.100 0.088 0.000 0.893 226 G HN 0.908 nan 8.290 nan 0.000 0.636 227 A N -0.627 122.238 122.820 0.074 0.000 2.861 227 A HA 0.154 4.474 4.320 -0.000 0.000 0.261 227 A C 0.542 178.188 177.584 0.103 0.000 1.351 227 A CA 3.328 55.409 52.037 0.073 0.000 0.904 227 A CB -1.967 17.064 19.000 0.052 0.000 1.076 227 A HN 2.598 nan 8.150 nan 0.000 0.729 228 E N -1.686 118.606 120.200 0.153 0.000 2.432 228 E HA 0.754 5.104 4.350 -0.000 0.000 0.279 228 E C -0.573 176.217 176.600 0.317 0.000 1.099 228 E CA -0.197 56.320 56.400 0.195 0.000 0.859 228 E CB 0.686 30.408 29.700 0.036 0.000 1.402 228 E HN 1.435 nan 8.360 nan 0.000 0.451 229 H N -1.785 117.242 119.070 -0.071 0.000 3.098 229 H HA 0.240 4.796 4.556 -0.000 0.000 0.293 229 H C -2.932 172.386 175.328 -0.017 0.000 1.231 229 H CA -1.294 54.706 56.048 -0.080 0.000 1.592 229 H CB 0.696 30.509 29.762 0.084 0.000 2.251 229 H HN 0.502 nan 8.280 nan 0.000 0.415 230 P HA 0.143 nan 4.420 nan 0.000 0.249 230 P C -0.626 176.586 177.300 -0.146 0.000 1.686 230 P CA 0.102 63.113 63.100 -0.148 0.000 0.873 230 P CB -0.733 30.842 31.700 -0.209 0.000 1.828 231 H N -0.170 118.785 119.070 -0.191 0.000 2.624 231 H HA 0.138 4.694 4.556 -0.000 0.000 0.233 231 H C 1.185 176.387 175.328 -0.210 0.000 1.376 231 H CA -0.311 55.643 56.048 -0.157 0.000 1.137 231 H CB 0.422 30.180 29.762 -0.006 0.000 1.867 231 H HN 0.286 nan 8.280 nan 0.000 0.547 232 Q N -0.545 119.146 119.800 -0.182 0.000 2.246 232 Q HA 0.361 4.701 4.340 -0.000 0.000 0.202 232 Q C 0.733 176.640 176.000 -0.155 0.000 0.883 232 Q CA 0.291 55.996 55.803 -0.164 0.000 0.952 232 Q CB 0.703 29.331 28.738 -0.184 0.000 1.078 232 Q HN 0.314 nan 8.270 nan 0.000 0.493 233 A N 0.270 122.970 122.820 -0.200 0.000 2.470 233 A HA 0.197 4.517 4.320 -0.000 0.000 0.251 233 A C 0.806 178.240 177.584 -0.249 0.000 1.245 233 A CA -0.210 51.710 52.037 -0.196 0.000 0.932 233 A CB 0.549 19.433 19.000 -0.193 0.000 1.037 233 A HN 0.187 nan 8.150 nan 0.000 0.522 234 Q N -0.053 119.541 119.800 -0.344 0.000 2.159 234 Q HA 0.197 4.537 4.340 -0.000 0.000 0.217 234 Q C -0.647 175.146 176.000 -0.344 0.000 0.818 234 Q CA -0.040 55.448 55.803 -0.524 0.000 1.008 234 Q CB 0.476 28.481 28.738 -1.222 0.000 1.148 234 Q HN 0.425 nan 8.270 nan 0.000 0.491 235 Q N -0.084 119.610 119.800 -0.177 0.000 2.438 235 Q HA -0.154 4.186 4.340 -0.000 0.000 0.356 235 Q C -2.232 173.756 176.000 -0.020 0.000 1.438 235 Q CA 0.347 56.105 55.803 -0.075 0.000 0.973 235 Q CB -1.492 27.217 28.738 -0.048 0.000 1.151 235 Q HN 0.267 nan 8.270 nan 0.000 0.328 236 P HA 0.000 nan 4.420 nan 0.000 0.216 236 P CA 0.000 63.164 63.100 0.107 0.000 0.800 236 P CB 0.000 31.807 31.700 0.178 0.000 0.726