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_F DATA FIRST_RESID 99 DATA SEQUENCE RDRKLTKPEM GHLEKSGIIP LRHLQEFRLQ SIDGFEVTQK LDFGELFKEG DATA SEQUENCE DLVDVSGTTI GKGFQGGIKR HNFKRGQMTH GSKSHRQLGS IGAGTTPGRV DATA SEQUENCE YKGKKMPGRM GGTKRKIRKL KIVKIDDQLN IIMIKGALPG KPGNLLRIAP DATA SEQUENCE AKIV 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 99 R HA 0.000 nan 4.340 nan 0.000 0.208 99 R C 0.000 176.279 176.300 -0.035 0.000 0.893 99 R CA 0.000 56.069 56.100 -0.051 0.000 0.921 99 R CB 0.000 30.253 30.300 -0.079 0.000 0.687 100 D N 0.789 121.174 120.400 -0.024 0.000 3.203 100 D HA 0.222 4.863 4.640 0.002 0.000 0.249 100 D C -0.150 176.142 176.300 -0.012 0.000 1.522 100 D CA 0.213 54.203 54.000 -0.016 0.000 1.248 100 D CB 0.589 41.381 40.800 -0.013 0.000 1.126 100 D HN 0.055 nan 8.370 nan 0.000 0.326 101 R N 0.927 121.420 120.500 -0.011 0.000 2.756 101 R HA 0.247 4.588 4.340 0.002 0.000 0.264 101 R C 0.753 177.048 176.300 -0.008 0.000 1.026 101 R CA 0.519 56.614 56.100 -0.008 0.000 1.121 101 R CB 0.235 30.531 30.300 -0.007 0.000 0.999 101 R HN 0.269 nan 8.270 nan 0.000 0.449 102 K N 0.468 120.865 120.400 -0.005 0.000 11.088 102 K HA -0.274 4.047 4.320 0.002 0.000 0.518 102 K C -0.425 176.173 176.600 -0.003 0.000 0.411 102 K CA 2.096 58.381 56.287 -0.003 0.000 1.873 102 K CB -1.540 30.958 32.500 -0.004 0.000 0.794 102 K HN 0.338 nan 8.250 nan 0.000 1.246 103 L N 0.911 122.130 121.223 -0.006 0.000 2.482 103 L HA 0.176 4.517 4.340 0.002 0.000 0.273 103 L C 1.570 178.437 176.870 -0.005 0.000 1.228 103 L CA 1.717 56.553 54.840 -0.006 0.000 0.827 103 L CB 0.656 42.707 42.059 -0.013 0.000 1.099 103 L HN 0.707 nan 8.230 nan 0.000 0.494 104 T N -1.853 112.701 114.554 -0.001 0.000 3.792 104 T HA -0.010 4.341 4.350 0.002 0.000 0.290 104 T C 1.360 176.065 174.700 0.008 0.000 0.946 104 T CA -0.049 62.052 62.100 0.002 0.000 1.172 104 T CB -0.055 68.814 68.868 0.003 0.000 1.095 104 T HN 0.560 nan 8.240 nan 0.000 0.453 105 K N 2.129 122.536 120.400 0.012 0.000 2.155 105 K HA 0.041 4.362 4.320 0.002 0.000 0.203 105 K C -0.945 175.671 176.600 0.028 0.000 1.052 105 K CA 1.299 57.598 56.287 0.019 0.000 0.948 105 K CB -1.790 30.721 32.500 0.018 0.000 0.728 105 K HN 0.365 nan 8.250 nan 0.000 0.448 106 P HA -0.110 nan 4.420 nan 0.000 0.221 106 P C 1.543 178.869 177.300 0.044 0.000 1.150 106 P CA 1.148 64.271 63.100 0.038 0.000 0.800 106 P CB 0.181 31.896 31.700 0.025 0.000 0.787 107 E N 0.978 121.187 120.200 0.014 0.000 2.015 107 E HA -0.146 4.205 4.350 0.002 0.000 0.191 107 E C 2.283 178.918 176.600 0.060 0.000 0.991 107 E CA 1.483 57.884 56.400 0.001 0.000 0.802 107 E CB -0.532 29.156 29.700 -0.020 0.000 0.759 107 E HN 0.131 nan 8.360 nan 0.000 0.447 108 M N -0.781 118.847 119.600 0.046 0.000 2.267 108 M HA 0.014 4.495 4.480 0.002 0.000 0.263 108 M C 1.615 177.954 176.300 0.066 0.000 1.063 108 M CA 1.878 57.209 55.300 0.050 0.000 1.090 108 M CB -0.364 32.255 32.600 0.032 0.000 1.392 108 M HN 0.054 nan 8.290 nan 0.000 0.422 109 G N -0.330 108.515 108.800 0.076 0.000 3.562 109 G HA2 0.022 3.983 3.960 0.002 0.000 0.279 109 G HA3 0.022 3.983 3.960 0.002 0.000 0.279 109 G C 0.630 175.605 174.900 0.125 0.000 1.314 109 G CA -0.148 44.999 45.100 0.078 0.000 1.189 109 G HN 0.725 nan 8.290 nan 0.000 0.562 110 H N -0.384 118.694 119.070 0.012 0.000 3.876 110 H HA 0.123 4.680 4.556 0.002 0.000 0.262 110 H C 1.634 176.964 175.328 0.002 0.000 1.158 110 H CA -0.323 55.729 56.048 0.006 0.000 1.170 110 H CB 0.195 29.953 29.762 -0.006 0.000 1.528 110 H HN 0.266 nan 8.280 nan 0.000 0.689 111 L N 2.296 123.578 121.223 0.099 0.000 2.263 111 L HA -0.113 4.228 4.340 0.002 0.000 0.216 111 L C 0.644 177.495 176.870 -0.031 0.000 1.111 111 L CA 1.289 56.163 54.840 0.057 0.000 0.773 111 L CB -0.359 41.729 42.059 0.049 0.000 0.906 111 L HN 0.340 nan 8.230 nan 0.000 0.439 112 E N 1.406 121.560 120.200 -0.077 0.000 1.943 112 E HA -0.088 4.263 4.350 0.002 0.000 0.254 112 E C -0.374 176.159 176.600 -0.113 0.000 1.239 112 E CA -0.233 56.119 56.400 -0.079 0.000 1.027 112 E CB -0.339 29.320 29.700 -0.070 0.000 1.087 112 E HN 0.174 nan 8.360 nan 0.000 0.437 113 K N 0.597 120.958 120.400 -0.065 0.000 5.230 113 K HA -0.226 4.095 4.320 0.002 0.000 0.331 113 K C -0.876 175.668 176.600 -0.093 0.000 0.863 113 K CA 1.125 57.381 56.287 -0.051 0.000 1.030 113 K CB -1.387 31.101 32.500 -0.021 0.000 1.845 113 K HN 0.611 nan 8.250 nan 0.000 0.404 114 S N -1.246 114.404 115.700 -0.082 0.000 2.655 114 S HA 0.777 5.248 4.470 0.002 0.000 0.263 114 S C -1.096 173.590 174.600 0.142 0.000 1.091 114 S CA -0.326 57.839 58.200 -0.057 0.000 0.865 114 S CB 1.085 64.084 63.200 -0.335 0.000 1.146 114 S HN 1.079 nan 8.310 nan 0.000 0.482 115 G N 0.329 109.302 108.800 0.288 0.000 2.649 115 G HA2 0.634 4.595 3.960 0.002 0.000 0.290 115 G HA3 0.634 4.595 3.960 0.002 0.000 0.290 115 G C -0.627 174.328 174.900 0.091 0.000 1.426 115 G CA -0.112 45.118 45.100 0.217 0.000 0.794 115 G HN 1.807 nan 8.290 nan 0.000 0.483 116 I N 0.012 120.559 120.570 -0.037 0.000 3.539 116 I HA -0.213 3.958 4.170 0.002 0.000 0.126 116 I C 0.319 176.317 176.117 -0.197 0.000 0.980 116 I CA -0.136 61.103 61.300 -0.103 0.000 2.747 116 I CB -0.616 37.357 38.000 -0.044 0.000 1.156 116 I HN 0.638 nan 8.210 nan 0.000 0.344 117 I N 8.613 128.995 120.570 -0.313 0.000 2.395 117 I HA 0.611 4.782 4.170 0.002 0.000 0.289 117 I C -1.361 174.664 176.117 -0.153 0.000 1.023 117 I CA -1.397 59.704 61.300 -0.331 0.000 1.350 117 I CB 0.647 38.407 38.000 -0.401 0.000 1.409 117 I HN 0.482 nan 8.210 nan 0.000 0.507 118 P HA 0.121 nan 4.420 nan 0.000 0.338 118 P C 0.602 177.881 177.300 -0.035 0.000 1.417 118 P CA -0.130 62.938 63.100 -0.052 0.000 0.868 118 P CB 1.224 32.906 31.700 -0.031 0.000 2.131 119 L N -2.143 119.073 121.223 -0.011 0.000 2.362 119 L HA 0.284 4.625 4.340 0.002 0.000 0.204 119 L C 1.234 178.112 176.870 0.014 0.000 1.060 119 L CA 0.210 55.048 54.840 -0.002 0.000 0.827 119 L CB 0.381 42.441 42.059 0.001 0.000 1.027 119 L HN 0.208 nan 8.230 nan 0.000 0.474 120 R N -0.056 120.463 120.500 0.031 0.000 2.512 120 R HA 0.182 4.523 4.340 0.002 0.000 0.291 120 R C -1.161 175.204 176.300 0.108 0.000 1.097 120 R CA -0.595 55.539 56.100 0.056 0.000 0.940 120 R CB 0.770 31.091 30.300 0.036 0.000 1.198 120 R HN 0.223 nan 8.270 nan 0.000 0.429 121 H N 5.572 124.645 119.070 0.006 0.000 2.848 121 H HA 0.230 4.786 4.556 0.002 0.000 0.317 121 H C -0.805 174.519 175.328 -0.007 0.000 1.046 121 H CA -0.114 55.940 56.048 0.011 0.000 1.470 121 H CB 0.689 30.469 29.762 0.030 0.000 1.483 121 H HN 0.362 nan 8.280 nan 0.000 0.548 122 L N 5.181 126.528 121.223 0.206 0.000 2.346 122 L HA 0.313 4.654 4.340 0.002 0.000 0.276 122 L C -0.301 176.517 176.870 -0.085 0.000 1.006 122 L CA -0.791 54.041 54.840 -0.013 0.000 0.817 122 L CB 2.194 44.256 42.059 0.006 0.000 1.272 122 L HN 0.658 nan 8.230 nan 0.000 0.421 123 Q N 1.604 121.278 119.800 -0.211 0.000 2.180 123 Q HA 0.478 4.819 4.340 0.002 0.000 0.241 123 Q C -0.797 175.030 176.000 -0.289 0.000 0.970 123 Q CA -0.826 54.839 55.803 -0.231 0.000 0.919 123 Q CB 2.220 30.800 28.738 -0.263 0.000 1.222 123 Q HN 0.456 nan 8.270 nan 0.000 0.482 124 E N -0.251 119.765 120.200 -0.305 0.000 2.524 124 E HA 0.504 4.855 4.350 0.002 0.000 0.219 124 E C -0.828 175.434 176.600 -0.563 0.000 0.776 124 E CA -0.447 55.689 56.400 -0.441 0.000 0.944 124 E CB 0.562 30.164 29.700 -0.164 0.000 1.719 124 E HN 0.284 nan 8.360 nan 0.000 0.384 125 F N -0.152 119.803 119.950 0.010 0.000 2.846 125 F HA 0.457 4.985 4.527 0.002 0.000 0.388 125 F C 0.677 176.483 175.800 0.011 0.000 1.259 125 F CA -0.855 57.149 58.000 0.006 0.000 1.118 125 F CB 0.214 39.216 39.000 0.003 0.000 1.512 125 F HN 0.050 nan 8.300 nan 0.000 0.502 126 R N 1.077 121.730 120.500 0.256 0.000 2.438 126 R HA 0.514 4.855 4.340 0.002 0.000 0.287 126 R C -0.874 175.490 176.300 0.107 0.000 1.077 126 R CA 0.005 56.182 56.100 0.129 0.000 1.034 126 R CB 0.296 30.646 30.300 0.084 0.000 0.993 126 R HN 0.694 nan 8.270 nan 0.000 0.459 127 L N 0.719 121.988 121.223 0.076 0.000 4.241 127 L HA 0.204 4.545 4.340 0.002 0.000 0.426 127 L C -0.746 176.151 176.870 0.045 0.000 1.173 127 L CA -0.275 54.603 54.840 0.063 0.000 1.461 127 L CB -1.037 41.068 42.059 0.076 0.000 1.481 127 L HN 0.859 nan 8.230 nan 0.000 0.591 128 Q N 0.586 120.411 119.800 0.041 0.000 2.397 128 Q HA -0.125 4.216 4.340 0.002 0.000 0.339 128 Q C -0.686 175.333 176.000 0.032 0.000 1.314 128 Q CA 1.051 56.873 55.803 0.032 0.000 0.927 128 Q CB -0.704 28.048 28.738 0.024 0.000 1.037 128 Q HN 0.797 nan 8.270 nan 0.000 0.305 129 S N 2.633 118.355 115.700 0.037 0.000 2.705 129 S HA 0.818 5.288 4.470 0.002 0.000 0.280 129 S C -0.116 174.511 174.600 0.044 0.000 1.174 129 S CA -0.502 57.721 58.200 0.038 0.000 0.823 129 S CB 0.979 64.205 63.200 0.043 0.000 1.162 129 S HN 0.690 nan 8.310 nan 0.000 0.487 130 I N 0.411 121.010 120.570 0.048 0.000 3.004 130 I HA 0.541 4.712 4.170 0.002 0.000 0.287 130 I C -0.458 175.697 176.117 0.063 0.000 1.144 130 I CA -0.158 61.177 61.300 0.058 0.000 1.353 130 I CB 0.319 38.352 38.000 0.055 0.000 1.417 130 I HN 0.448 nan 8.210 nan 0.000 0.602 131 D N 1.986 122.434 120.400 0.081 0.000 2.732 131 D HA 0.298 4.939 4.640 0.002 0.000 0.292 131 D C -0.380 175.984 176.300 0.106 0.000 1.135 131 D CA -0.485 53.563 54.000 0.081 0.000 1.071 131 D CB 1.738 42.580 40.800 0.070 0.000 1.457 131 D HN 0.826 nan 8.370 nan 0.000 0.547 132 G N 0.186 109.044 108.800 0.097 0.000 2.778 132 G HA2 0.287 4.248 3.960 0.002 0.000 0.287 132 G HA3 0.287 4.248 3.960 0.002 0.000 0.287 132 G C -0.355 174.674 174.900 0.215 0.000 0.747 132 G CA 0.342 45.505 45.100 0.105 0.000 1.961 132 G HN 0.289 nan 8.290 nan 0.000 0.539 133 F N 0.179 120.128 119.950 -0.001 0.000 3.086 133 F HA 0.117 4.645 4.527 0.002 0.000 0.411 133 F C 1.554 177.355 175.800 0.001 0.000 1.033 133 F CA 0.243 58.242 58.000 -0.001 0.000 0.911 133 F CB 0.152 39.153 39.000 0.002 0.000 1.496 133 F HN 0.488 nan 8.300 nan 0.000 0.527 134 E N -1.023 119.146 120.200 -0.051 0.000 2.306 134 E HA 0.328 4.679 4.350 0.002 0.000 0.201 134 E C 0.988 177.537 176.600 -0.085 0.000 0.874 134 E CA 1.242 57.567 56.400 -0.126 0.000 0.972 134 E CB 0.922 30.604 29.700 -0.031 0.000 0.957 134 E HN 0.119 nan 8.360 nan 0.000 0.492 135 V N -0.093 119.803 119.914 -0.031 0.000 3.103 135 V HA 0.023 4.144 4.120 0.002 0.000 0.250 135 V C -0.780 175.313 176.094 -0.002 0.000 1.749 135 V CA 0.871 63.158 62.300 -0.022 0.000 1.013 135 V CB 0.578 32.392 31.823 -0.014 0.000 0.930 135 V HN 0.280 nan 8.190 nan 0.000 0.384 136 T N 2.020 116.582 114.554 0.014 0.000 3.318 136 T HA -0.196 4.155 4.350 0.002 0.000 0.428 136 T C -0.311 174.399 174.700 0.016 0.000 0.768 136 T CA 1.607 63.718 62.100 0.018 0.000 2.218 136 T CB -1.333 67.539 68.868 0.006 0.000 1.689 136 T HN 1.032 nan 8.240 nan 0.000 0.671 137 Q N 0.421 120.235 119.800 0.024 0.000 2.597 137 Q HA 0.393 4.734 4.340 0.002 0.000 0.227 137 Q C -1.133 174.888 176.000 0.036 0.000 0.803 137 Q CA -0.864 54.955 55.803 0.026 0.000 1.030 137 Q CB 0.914 29.664 28.738 0.021 0.000 1.559 137 Q HN 0.256 nan 8.270 nan 0.000 0.481 138 K N 3.488 123.913 120.400 0.041 0.000 2.174 138 K HA 0.541 4.862 4.320 0.002 0.000 0.275 138 K C -0.860 175.778 176.600 0.064 0.000 1.015 138 K CA -0.173 56.147 56.287 0.056 0.000 0.933 138 K CB 0.755 33.290 32.500 0.059 0.000 1.025 138 K HN 0.597 nan 8.250 nan 0.000 0.463 139 L N 1.488 122.762 121.223 0.086 0.000 2.874 139 L HA 0.409 4.749 4.340 0.002 0.000 0.229 139 L C 0.798 177.748 176.870 0.134 0.000 1.200 139 L CA -0.568 54.333 54.840 0.102 0.000 0.976 139 L CB 0.556 42.687 42.059 0.120 0.000 1.887 139 L HN 0.812 nan 8.230 nan 0.000 0.543 140 D N -1.610 118.890 120.400 0.167 0.000 2.538 140 D HA -0.010 4.631 4.640 0.002 0.000 0.231 140 D C 0.832 177.327 176.300 0.325 0.000 1.229 140 D CA 0.004 54.122 54.000 0.197 0.000 0.828 140 D CB 0.440 41.325 40.800 0.142 0.000 1.035 140 D HN 0.345 nan 8.370 nan 0.000 0.495 141 F N 1.620 121.649 119.950 0.131 0.000 2.622 141 F HA 0.299 4.827 4.527 0.002 0.000 0.288 141 F C 2.007 177.780 175.800 -0.045 0.000 1.120 141 F CA 0.973 59.025 58.000 0.086 0.000 1.423 141 F CB 0.422 39.417 39.000 -0.009 0.000 1.127 141 F HN 0.159 nan 8.300 nan 0.000 0.588 142 G N 1.273 110.058 108.800 -0.024 0.000 2.382 142 G HA2 -0.440 3.521 3.960 0.002 0.000 0.259 142 G HA3 -0.440 3.521 3.960 0.002 0.000 0.259 142 G C 0.618 175.179 174.900 -0.565 0.000 1.009 142 G CA 0.756 45.732 45.100 -0.207 0.000 0.625 142 G HN 0.711 nan 8.290 nan 0.000 0.541 143 E N -0.975 118.639 120.200 -0.976 0.000 2.170 143 E HA -0.218 4.133 4.350 0.002 0.000 0.214 143 E C 0.803 177.105 176.600 -0.497 0.000 1.344 143 E CA 1.834 57.789 56.400 -0.742 0.000 0.714 143 E CB -1.553 28.127 29.700 -0.033 0.000 1.112 143 E HN 1.534 nan 8.360 nan 0.000 0.350 144 L N -1.540 119.281 121.223 -0.671 0.000 2.325 144 L HA 0.097 4.438 4.340 0.002 0.000 0.266 144 L C 1.268 177.978 176.870 -0.266 0.000 1.134 144 L CA 0.747 55.381 54.840 -0.343 0.000 1.406 144 L CB -0.714 41.245 42.059 -0.166 0.000 2.633 144 L HN 0.100 nan 8.230 nan 0.000 0.537 145 F N 1.554 121.419 119.950 -0.142 0.000 2.494 145 F HA 0.260 4.788 4.527 0.002 0.000 0.298 145 F C 0.939 176.682 175.800 -0.095 0.000 1.106 145 F CA 0.421 58.362 58.000 -0.099 0.000 1.452 145 F CB -1.240 37.705 39.000 -0.092 0.000 1.085 145 F HN 0.209 nan 8.300 nan 0.000 0.569 146 K N 1.313 121.668 120.400 -0.074 0.000 7.487 146 K HA -0.222 4.099 4.320 0.002 0.000 0.616 146 K C -0.455 176.295 176.600 0.250 0.000 2.591 146 K CA 0.929 57.227 56.287 0.018 0.000 1.991 146 K CB -0.699 31.825 32.500 0.039 0.000 2.106 146 K HN 0.711 nan 8.250 nan 0.000 0.261 147 E N 1.194 121.483 120.200 0.148 0.000 2.322 147 E HA 0.489 4.840 4.350 0.002 0.000 0.257 147 E C 1.291 177.957 176.600 0.110 0.000 1.155 147 E CA -0.028 56.486 56.400 0.189 0.000 0.936 147 E CB 0.357 30.151 29.700 0.155 0.000 1.130 147 E HN 0.875 nan 8.360 nan 0.000 0.465 148 G N 0.686 109.537 108.800 0.084 0.000 2.498 148 G HA2 -0.254 3.707 3.960 0.002 0.000 0.229 148 G HA3 -0.254 3.707 3.960 0.002 0.000 0.229 148 G C 0.127 175.048 174.900 0.035 0.000 1.156 148 G CA 0.341 45.471 45.100 0.051 0.000 0.680 148 G HN 0.580 nan 8.290 nan 0.000 0.512 149 D N 0.921 121.346 120.400 0.041 0.000 2.354 149 D HA 0.403 5.044 4.640 0.002 0.000 0.238 149 D C 0.720 177.015 176.300 -0.008 0.000 1.250 149 D CA 0.110 54.122 54.000 0.020 0.000 0.911 149 D CB 0.638 41.456 40.800 0.032 0.000 1.163 149 D HN 0.200 nan 8.370 nan 0.000 0.456 150 L N 0.510 121.723 121.223 -0.017 0.000 2.375 150 L HA 0.329 4.670 4.340 0.002 0.000 0.271 150 L C 0.214 177.048 176.870 -0.059 0.000 1.107 150 L CA -0.374 54.447 54.840 -0.032 0.000 0.806 150 L CB 1.165 43.212 42.059 -0.021 0.000 1.146 150 L HN 0.051 nan 8.230 nan 0.000 0.447 151 V N 1.858 121.727 119.914 -0.075 0.000 2.604 151 V HA 0.516 4.637 4.120 0.002 0.000 0.305 151 V C -1.031 175.021 176.094 -0.069 0.000 1.043 151 V CA -0.685 61.554 62.300 -0.102 0.000 0.888 151 V CB 2.042 33.767 31.823 -0.164 0.000 0.995 151 V HN 0.939 nan 8.190 nan 0.000 0.429 152 D N 5.344 125.709 120.400 -0.058 0.000 2.313 152 D HA 0.482 5.123 4.640 0.002 0.000 0.247 152 D C -0.667 175.610 176.300 -0.039 0.000 1.094 152 D CA -0.280 53.697 54.000 -0.038 0.000 0.925 152 D CB 1.720 42.505 40.800 -0.025 0.000 1.188 152 D HN 0.347 nan 8.370 nan 0.000 0.430 153 V N 0.979 120.876 119.914 -0.027 0.000 2.482 153 V HA 0.365 4.486 4.120 0.002 0.000 0.295 153 V C -0.488 175.598 176.094 -0.015 0.000 1.026 153 V CA -0.938 61.348 62.300 -0.024 0.000 0.856 153 V CB 1.417 33.226 31.823 -0.023 0.000 1.001 153 V HN 0.691 nan 8.190 nan 0.000 0.424 154 S N 3.983 119.676 115.700 -0.012 0.000 2.512 154 S HA 0.670 5.141 4.470 0.002 0.000 0.291 154 S C 0.448 175.045 174.600 -0.005 0.000 1.151 154 S CA 0.050 58.246 58.200 -0.006 0.000 1.120 154 S CB 0.152 63.350 63.200 -0.003 0.000 1.029 154 S HN 1.010 nan 8.310 nan 0.000 0.485 155 G N 2.030 110.827 108.800 -0.005 0.000 2.583 155 G HA2 0.527 4.488 3.960 0.002 0.000 0.280 155 G HA3 0.527 4.488 3.960 0.002 0.000 0.280 155 G C -0.767 174.133 174.900 -0.001 0.000 1.376 155 G CA -0.516 44.582 45.100 -0.003 0.000 1.043 155 G HN 0.547 nan 8.290 nan 0.000 0.538 156 T N 0.881 115.435 114.554 0.000 0.000 2.772 156 T HA 0.476 4.827 4.350 0.002 0.000 0.288 156 T C 0.648 175.350 174.700 0.002 0.000 0.994 156 T CA -0.301 61.801 62.100 0.002 0.000 0.951 156 T CB 0.824 69.694 68.868 0.003 0.000 0.933 156 T HN 0.825 nan 8.240 nan 0.000 0.447 157 T N 2.143 116.698 114.554 0.002 0.000 2.906 157 T HA 0.322 4.673 4.350 0.002 0.000 0.320 157 T C 1.138 175.840 174.700 0.004 0.000 1.088 157 T CA -0.741 61.360 62.100 0.002 0.000 1.120 157 T CB 0.019 68.888 68.868 0.001 0.000 1.000 157 T HN 0.595 nan 8.240 nan 0.000 0.550 158 I N -0.451 120.122 120.570 0.004 0.000 3.264 158 I HA 0.761 4.931 4.170 0.002 0.000 0.227 158 I C 0.597 176.719 176.117 0.009 0.000 1.290 158 I CA -1.269 60.035 61.300 0.007 0.000 0.734 158 I CB -0.082 37.922 38.000 0.006 0.000 1.745 158 I HN 0.825 nan 8.210 nan 0.000 0.908 159 G N 0.230 109.037 108.800 0.012 0.000 2.741 159 G HA2 0.460 4.421 3.960 0.002 0.000 0.293 159 G HA3 0.460 4.421 3.960 0.002 0.000 0.293 159 G C -0.668 174.243 174.900 0.019 0.000 1.457 159 G CA -0.668 44.441 45.100 0.016 0.000 1.098 159 G HN 0.635 nan 8.290 nan 0.000 0.536 160 K N 1.699 122.110 120.400 0.018 0.000 2.498 160 K HA 0.399 4.719 4.320 0.002 0.000 0.207 160 K C 1.415 178.037 176.600 0.038 0.000 1.033 160 K CA 0.168 56.467 56.287 0.020 0.000 1.138 160 K CB 0.875 33.379 32.500 0.008 0.000 0.860 160 K HN 1.091 nan 8.250 nan 0.000 0.490 161 G N 2.079 110.910 108.800 0.053 0.000 2.550 161 G HA2 -0.356 3.605 3.960 0.002 0.000 0.277 161 G HA3 -0.356 3.605 3.960 0.002 0.000 0.277 161 G C -0.289 174.696 174.900 0.141 0.000 1.190 161 G CA -0.163 44.993 45.100 0.094 0.000 0.971 161 G HN 0.351 nan 8.290 nan 0.000 0.559 162 F N 3.758 123.712 119.950 0.006 0.000 2.705 162 F HA 0.427 4.955 4.527 0.001 0.000 0.355 162 F C 1.371 177.174 175.800 0.006 0.000 1.172 162 F CA 0.468 58.471 58.000 0.005 0.000 1.332 162 F CB -0.514 38.488 39.000 0.004 0.000 1.621 162 F HN 0.576 nan 8.300 nan 0.000 0.605 163 Q N 1.636 121.362 119.800 -0.123 0.000 2.368 163 Q HA 0.109 4.450 4.340 0.002 0.000 0.331 163 Q C 0.899 176.726 176.000 -0.289 0.000 1.086 163 Q CA 0.557 56.272 55.803 -0.147 0.000 1.031 163 Q CB 0.576 29.258 28.738 -0.095 0.000 1.125 163 Q HN 0.663 nan 8.270 nan 0.000 0.389 164 G N 2.130 110.818 108.800 -0.186 0.000 2.489 164 G HA2 0.295 4.256 3.960 0.002 0.000 0.271 164 G HA3 0.295 4.256 3.960 0.002 0.000 0.271 164 G C 0.601 175.414 174.900 -0.145 0.000 1.427 164 G CA -0.104 44.882 45.100 -0.190 0.000 1.057 164 G HN 0.802 nan 8.290 nan 0.000 0.532 165 G N -0.795 107.943 108.800 -0.104 0.000 2.595 165 G HA2 0.026 3.987 3.960 0.002 0.000 0.213 165 G HA3 0.026 3.987 3.960 0.002 0.000 0.213 165 G C 1.640 176.523 174.900 -0.028 0.000 1.141 165 G CA 0.747 45.808 45.100 -0.065 0.000 0.806 165 G HN 0.729 nan 8.290 nan 0.000 0.530 166 I N -2.119 118.423 120.570 -0.047 0.000 3.176 166 I HA 0.203 4.374 4.170 0.002 0.000 0.275 166 I C 1.800 177.920 176.117 0.004 0.000 1.298 166 I CA 0.931 62.209 61.300 -0.036 0.000 1.445 166 I CB 0.062 37.999 38.000 -0.105 0.000 1.075 166 I HN -0.015 nan 8.210 nan 0.000 0.482 167 K N 1.033 121.431 120.400 -0.003 0.000 2.370 167 K HA 0.245 4.566 4.320 0.002 0.000 0.194 167 K C 1.443 178.054 176.600 0.018 0.000 1.070 167 K CA -0.006 56.285 56.287 0.007 0.000 0.998 167 K CB 0.392 32.883 32.500 -0.014 0.000 0.911 167 K HN 0.278 nan 8.250 nan 0.000 0.533 168 R N -0.030 120.483 120.500 0.022 0.000 2.388 168 R HA 0.086 4.427 4.340 0.002 0.000 0.247 168 R C 0.895 177.244 176.300 0.082 0.000 0.931 168 R CA 0.365 56.480 56.100 0.025 0.000 1.082 168 R CB 0.234 30.533 30.300 -0.002 0.000 1.135 168 R HN 0.226 nan 8.270 nan 0.000 0.525 169 H N -0.015 119.056 119.070 0.001 0.000 2.950 169 H HA 0.051 4.608 4.556 0.002 0.000 0.202 169 H C -0.472 174.901 175.328 0.074 0.000 0.893 169 H CA 0.128 56.191 56.048 0.025 0.000 0.931 169 H CB 0.862 30.634 29.762 0.017 0.000 1.158 169 H HN 0.015 nan 8.280 nan 0.000 0.545 170 N N 0.428 119.293 118.700 0.274 0.000 2.608 170 N HA -0.236 4.505 4.740 0.002 0.000 0.273 170 N C -1.105 174.620 175.510 0.359 0.000 1.133 170 N CA 1.348 54.524 53.050 0.210 0.000 0.726 170 N CB -1.816 36.744 38.487 0.123 0.000 0.890 170 N HN 0.371 nan 8.380 nan 0.000 0.548 171 F N 0.597 120.629 119.950 0.137 0.000 3.366 171 F HA 0.202 4.729 4.527 0.001 0.000 0.445 171 F C -1.188 174.587 175.800 -0.041 0.000 0.962 171 F CA -0.426 57.630 58.000 0.094 0.000 1.354 171 F CB 0.499 39.641 39.000 0.236 0.000 2.856 171 F HN 0.025 nan 8.300 nan 0.000 0.666 172 K N 3.033 123.473 120.400 0.066 0.000 2.652 172 K HA 0.361 4.682 4.320 0.002 0.000 0.249 172 K C -0.507 176.092 176.600 -0.001 0.000 0.986 172 K CA -0.861 55.438 56.287 0.020 0.000 0.867 172 K CB 2.852 35.313 32.500 -0.065 0.000 1.201 172 K HN 0.385 nan 8.250 nan 0.000 0.450 173 R N 1.068 121.596 120.500 0.047 0.000 2.679 173 R HA 0.530 4.871 4.340 0.002 0.000 0.269 173 R C -0.299 176.097 176.300 0.161 0.000 1.076 173 R CA 0.220 56.384 56.100 0.108 0.000 1.160 173 R CB 0.771 31.098 30.300 0.045 0.000 1.054 173 R HN 0.830 nan 8.270 nan 0.000 0.507 174 G N 1.988 110.951 108.800 0.271 0.000 2.380 174 G HA2 0.138 4.099 3.960 0.002 0.000 0.305 174 G HA3 0.138 4.099 3.960 0.002 0.000 0.305 174 G C -1.833 173.131 174.900 0.107 0.000 1.672 174 G CA -0.825 44.395 45.100 0.200 0.000 0.904 174 G HN 0.477 nan 8.290 nan 0.000 0.686 175 Q N 0.100 119.879 119.800 -0.035 0.000 2.189 175 Q HA 0.790 5.131 4.340 0.002 0.000 0.193 175 Q C 1.497 177.452 176.000 -0.075 0.000 1.034 175 Q CA -0.014 55.712 55.803 -0.129 0.000 1.062 175 Q CB 1.275 29.769 28.738 -0.406 0.000 1.118 175 Q HN 0.792 nan 8.270 nan 0.000 0.569 176 M N -4.214 115.344 119.600 -0.069 0.000 1.744 176 M HA 0.221 4.702 4.480 0.002 0.000 0.255 176 M C 1.204 177.518 176.300 0.023 0.000 1.044 176 M CA 0.438 55.732 55.300 -0.010 0.000 1.003 176 M CB 0.307 32.915 32.600 0.013 0.000 1.880 176 M HN 0.427 nan 8.290 nan 0.000 0.673 177 T N 0.992 115.600 114.554 0.090 0.000 3.035 177 T HA -0.018 4.333 4.350 0.002 0.000 0.268 177 T C 1.366 176.197 174.700 0.218 0.000 1.109 177 T CA 1.875 64.062 62.100 0.145 0.000 1.119 177 T CB -0.253 68.706 68.868 0.152 0.000 0.900 177 T HN 0.777 nan 8.240 nan 0.000 0.503 178 H N -2.865 116.206 119.070 0.001 0.000 3.840 178 H HA 0.286 4.842 4.556 0.001 0.000 0.253 178 H C 0.853 176.186 175.328 0.008 0.000 1.059 178 H CA 0.021 56.071 56.048 0.003 0.000 1.141 178 H CB -0.568 29.194 29.762 -0.000 0.000 1.385 178 H HN 0.243 nan 8.280 nan 0.000 0.744 179 G N 0.999 109.484 108.800 -0.525 0.000 2.441 179 G HA2 0.200 4.161 3.960 0.002 0.000 0.243 179 G HA3 0.200 4.161 3.960 0.002 0.000 0.243 179 G C 0.701 175.521 174.900 -0.133 0.000 1.281 179 G CA 0.349 45.236 45.100 -0.356 0.000 0.854 179 G HN 0.320 nan 8.290 nan 0.000 0.560 180 S N 0.732 116.382 115.700 -0.083 0.000 2.558 180 S HA 0.025 4.496 4.470 0.002 0.000 0.217 180 S C 1.959 176.544 174.600 -0.026 0.000 0.975 180 S CA 0.554 58.731 58.200 -0.037 0.000 0.912 180 S CB -0.163 63.024 63.200 -0.022 0.000 0.776 180 S HN 0.604 nan 8.310 nan 0.000 0.526 181 K N 0.520 120.900 120.400 -0.033 0.000 2.365 181 K HA 0.162 4.483 4.320 0.002 0.000 0.197 181 K C 1.089 177.689 176.600 0.000 0.000 1.042 181 K CA 0.632 56.910 56.287 -0.015 0.000 0.987 181 K CB 0.028 32.520 32.500 -0.012 0.000 0.779 181 K HN 0.291 nan 8.250 nan 0.000 0.484 182 S N 0.207 115.910 115.700 0.004 0.000 3.143 182 S HA -0.361 4.110 4.470 0.002 0.000 0.291 182 S C 0.559 175.223 174.600 0.105 0.000 1.294 182 S CA 2.062 60.282 58.200 0.033 0.000 1.115 182 S CB -1.283 61.930 63.200 0.023 0.000 1.318 182 S HN 0.794 nan 8.310 nan 0.000 0.685 183 H N -0.189 118.858 119.070 -0.038 0.000 4.891 183 H HA -0.306 4.251 4.556 0.001 0.000 0.059 183 H C 1.172 176.489 175.328 -0.019 0.000 0.587 183 H CA 3.010 59.040 56.048 -0.031 0.000 0.970 183 H CB -1.616 28.128 29.762 -0.029 0.000 0.535 183 H HN 0.578 nan 8.280 nan 0.000 0.802 184 R N 1.567 122.008 120.500 -0.097 0.000 2.185 184 R HA -0.153 4.188 4.340 0.002 0.000 0.247 184 R C 1.184 177.410 176.300 -0.124 0.000 1.159 184 R CA 1.158 57.172 56.100 -0.143 0.000 0.988 184 R CB -0.341 29.946 30.300 -0.021 0.000 0.871 184 R HN 0.651 nan 8.270 nan 0.000 0.458 185 Q N 1.181 120.933 119.800 -0.081 0.000 2.414 185 Q HA -0.111 4.230 4.340 0.002 0.000 0.288 185 Q C 0.923 176.875 176.000 -0.080 0.000 1.086 185 Q CA 0.058 55.827 55.803 -0.056 0.000 0.943 185 Q CB 0.608 29.327 28.738 -0.033 0.000 1.282 185 Q HN 0.293 nan 8.270 nan 0.000 0.438 186 L N 2.593 123.782 121.223 -0.056 0.000 2.549 186 L HA -0.055 4.286 4.340 0.002 0.000 0.230 186 L C 1.345 178.179 176.870 -0.060 0.000 1.162 186 L CA 0.829 55.633 54.840 -0.061 0.000 0.834 186 L CB -0.631 41.404 42.059 -0.042 0.000 0.947 186 L HN 1.126 nan 8.230 nan 0.000 0.452 187 G N -1.190 107.579 108.800 -0.051 0.000 2.157 187 G HA2 -0.274 3.687 3.960 0.002 0.000 0.239 187 G HA3 -0.274 3.687 3.960 0.002 0.000 0.239 187 G C 0.323 175.209 174.900 -0.023 0.000 0.982 187 G CA -0.063 45.015 45.100 -0.038 0.000 0.650 187 G HN 0.256 nan 8.290 nan 0.000 0.527 188 S N -1.181 114.508 115.700 -0.018 0.000 3.432 188 S HA -0.162 4.309 4.470 0.002 0.000 0.521 188 S C 0.116 174.714 174.600 -0.004 0.000 0.696 188 S CA 1.006 59.202 58.200 -0.007 0.000 1.382 188 S CB -0.804 62.394 63.200 -0.004 0.000 0.981 188 S HN 1.261 nan 8.310 nan 0.000 0.813 189 I N 2.281 122.850 120.570 -0.001 0.000 2.577 189 I HA 0.895 5.066 4.170 0.002 0.000 0.305 189 I C 0.930 177.063 176.117 0.026 0.000 0.986 189 I CA 0.883 62.188 61.300 0.008 0.000 1.189 189 I CB 1.443 39.445 38.000 0.003 0.000 1.355 189 I HN 0.959 nan 8.210 nan 0.000 0.476 190 G N 2.029 110.857 108.800 0.046 0.000 2.381 190 G HA2 0.483 4.444 3.960 0.002 0.000 0.672 190 G HA3 0.483 4.444 3.960 0.002 0.000 0.672 190 G C -0.994 173.941 174.900 0.058 0.000 1.324 190 G CA -0.342 44.795 45.100 0.061 0.000 0.975 190 G HN 0.910 nan 8.290 nan 0.000 0.593 191 A N -1.090 121.764 122.820 0.057 0.000 3.179 191 A HA 0.992 5.313 4.320 0.002 0.000 0.213 191 A C 1.523 179.121 177.584 0.023 0.000 1.752 191 A CA 0.677 52.742 52.037 0.047 0.000 0.857 191 A CB 0.550 19.583 19.000 0.054 0.000 1.798 191 A HN 2.463 nan 8.150 nan 0.000 0.606 192 G N -2.867 105.943 108.800 0.017 0.000 2.414 192 G HA2 0.335 4.296 3.960 0.002 0.000 0.198 192 G HA3 0.335 4.296 3.960 0.002 0.000 0.198 192 G C 0.258 175.160 174.900 0.004 0.000 1.399 192 G CA 1.235 46.340 45.100 0.009 0.000 0.618 192 G HN 1.582 nan 8.290 nan 0.000 1.054 193 T N -0.339 114.218 114.554 0.005 0.000 3.954 193 T HA 0.473 4.824 4.350 0.002 0.000 0.226 193 T C -0.413 174.287 174.700 -0.000 0.000 1.049 193 T CA 0.219 62.319 62.100 0.000 0.000 1.481 193 T CB 0.133 69.003 68.868 0.003 0.000 0.853 193 T HN 0.614 nan 8.240 nan 0.000 0.632 194 T N -0.944 113.606 114.554 -0.007 0.000 2.921 194 T HA 0.676 5.027 4.350 0.002 0.000 0.297 194 T C -1.707 172.967 174.700 -0.043 0.000 1.013 194 T CA -1.174 60.919 62.100 -0.011 0.000 0.990 194 T CB 1.529 70.404 68.868 0.011 0.000 1.023 194 T HN -0.003 nan 8.240 nan 0.000 0.447 195 P HA 0.189 nan 4.420 nan 0.000 0.199 195 P C 1.417 178.646 177.300 -0.119 0.000 1.118 195 P CA 1.574 64.637 63.100 -0.062 0.000 0.913 195 P CB -0.841 30.834 31.700 -0.041 0.000 0.738 196 G N -0.226 108.495 108.800 -0.131 0.000 2.627 196 G HA2 -0.350 3.611 3.960 0.002 0.000 0.312 196 G HA3 -0.350 3.611 3.960 0.002 0.000 0.312 196 G C 0.307 175.057 174.900 -0.249 0.000 1.299 196 G CA 0.679 45.632 45.100 -0.245 0.000 0.989 196 G HN 0.666 nan 8.290 nan 0.000 0.547 197 R N -1.842 118.425 120.500 -0.389 0.000 2.488 197 R HA 0.356 4.697 4.340 0.002 0.000 0.215 197 R C 0.672 176.816 176.300 -0.261 0.000 1.293 197 R CA 0.651 56.606 56.100 -0.240 0.000 1.343 197 R CB -0.186 30.030 30.300 -0.140 0.000 1.425 197 R HN 1.794 nan 8.270 nan 0.000 0.788 198 V N 1.816 121.544 119.914 -0.310 0.000 2.167 198 V HA -0.391 3.730 4.120 0.002 0.000 0.105 198 V C -0.793 175.258 176.094 -0.071 0.000 0.454 198 V CA 2.233 64.425 62.300 -0.179 0.000 1.344 198 V CB -1.179 30.604 31.823 -0.067 0.000 1.586 198 V HN 0.773 nan 8.190 nan 0.000 0.935 199 Y N -0.937 119.361 120.300 -0.003 0.000 2.961 199 Y HA -0.144 4.407 4.550 0.001 0.000 0.184 199 Y C 0.871 176.769 175.900 -0.003 0.000 1.515 199 Y CA 1.266 59.364 58.100 -0.004 0.000 0.883 199 Y CB -1.293 37.163 38.460 -0.006 0.000 1.412 199 Y HN 0.891 nan 8.280 nan 0.000 0.362 200 K N 0.003 120.468 120.400 0.108 0.000 2.336 200 K HA 0.563 4.884 4.320 0.002 0.000 0.262 200 K C 1.373 178.014 176.600 0.068 0.000 0.992 200 K CA 0.108 56.435 56.287 0.068 0.000 0.927 200 K CB 0.620 33.144 32.500 0.039 0.000 0.956 200 K HN 0.978 nan 8.250 nan 0.000 0.495 201 G N -0.209 108.618 108.800 0.046 0.000 2.253 201 G HA2 -0.360 3.601 3.960 0.002 0.000 0.251 201 G HA3 -0.360 3.601 3.960 0.002 0.000 0.251 201 G C -0.416 174.502 174.900 0.030 0.000 0.998 201 G CA 0.437 45.557 45.100 0.034 0.000 0.621 201 G HN 0.948 nan 8.290 nan 0.000 0.524 202 K N 0.923 121.348 120.400 0.042 0.000 2.319 202 K HA 0.552 4.873 4.320 0.002 0.000 0.265 202 K C 0.353 176.963 176.600 0.018 0.000 1.000 202 K CA -0.264 56.041 56.287 0.029 0.000 0.943 202 K CB 0.530 33.058 32.500 0.046 0.000 0.950 202 K HN 0.242 nan 8.250 nan 0.000 0.485 203 K N 2.011 122.419 120.400 0.012 0.000 2.491 203 K HA -0.007 4.314 4.320 0.002 0.000 0.279 203 K C -0.682 175.912 176.600 -0.011 0.000 1.026 203 K CA 1.152 57.444 56.287 0.009 0.000 1.070 203 K CB 0.056 32.569 32.500 0.023 0.000 0.887 203 K HN 0.704 nan 8.250 nan 0.000 0.481 204 M N 5.222 124.807 119.600 -0.025 0.000 2.843 204 M HA 0.302 4.783 4.480 0.002 0.000 0.273 204 M C -1.842 174.397 176.300 -0.101 0.000 1.286 204 M CA -2.024 53.249 55.300 -0.045 0.000 0.807 204 M CB 2.126 34.712 32.600 -0.023 0.000 1.684 204 M HN 0.425 nan 8.290 nan 0.000 0.458 205 P HA -0.016 nan 4.420 nan 0.000 0.202 205 P C 0.623 177.656 177.300 -0.446 0.000 1.189 205 P CA 1.798 64.696 63.100 -0.338 0.000 0.921 205 P CB -0.026 31.408 31.700 -0.443 0.000 0.756 206 G N 0.170 108.616 108.800 -0.590 0.000 2.750 206 G HA2 -0.223 3.738 3.960 0.002 0.000 0.228 206 G HA3 -0.223 3.738 3.960 0.002 0.000 0.228 206 G C -0.504 174.107 174.900 -0.481 0.000 1.367 206 G CA 0.092 44.975 45.100 -0.363 0.000 0.871 206 G HN 0.668 nan 8.290 nan 0.000 0.560 207 R N -1.352 119.105 120.500 -0.072 0.000 2.923 207 R HA 0.839 5.180 4.340 0.002 0.000 0.252 207 R C -0.442 175.861 176.300 0.005 0.000 1.130 207 R CA -0.959 55.171 56.100 0.050 0.000 1.043 207 R CB 1.406 31.825 30.300 0.199 0.000 1.205 207 R HN 0.869 nan 8.270 nan 0.000 0.495 208 M N 0.139 119.755 119.600 0.028 0.000 2.550 208 M HA 0.621 5.102 4.480 0.002 0.000 0.292 208 M C -1.178 175.138 176.300 0.027 0.000 1.221 208 M CA -0.245 55.064 55.300 0.014 0.000 0.873 208 M CB 2.437 35.036 32.600 -0.001 0.000 1.727 208 M HN 0.711 nan 8.290 nan 0.000 0.459 209 G N 0.579 109.391 108.800 0.019 0.000 2.494 209 G HA2 0.514 4.474 3.960 0.002 0.000 0.308 209 G HA3 0.514 4.474 3.960 0.002 0.000 0.308 209 G C -1.080 173.828 174.900 0.014 0.000 1.263 209 G CA -0.309 44.803 45.100 0.020 0.000 0.840 209 G HN 0.991 nan 8.290 nan 0.000 0.479 210 G N -0.384 108.424 108.800 0.013 0.000 2.343 210 G HA2 0.519 4.480 3.960 0.002 0.000 0.254 210 G HA3 0.519 4.480 3.960 0.002 0.000 0.254 210 G C -0.313 174.593 174.900 0.009 0.000 1.277 210 G CA 0.894 46.000 45.100 0.010 0.000 0.909 210 G HN 0.792 nan 8.290 nan 0.000 0.502 211 T N 1.898 116.456 114.554 0.007 0.000 2.942 211 T HA 0.270 4.621 4.350 0.002 0.000 0.327 211 T C -0.193 174.510 174.700 0.004 0.000 1.360 211 T CA -0.957 61.147 62.100 0.006 0.000 1.055 211 T CB 1.769 70.640 68.868 0.005 0.000 1.261 211 T HN 0.590 nan 8.240 nan 0.000 0.485 212 K N 1.014 121.417 120.400 0.004 0.000 2.494 212 K HA 0.246 4.567 4.320 0.002 0.000 0.273 212 K C 0.852 177.453 176.600 0.002 0.000 0.970 212 K CA -0.070 56.219 56.287 0.004 0.000 0.963 212 K CB 0.577 33.080 32.500 0.006 0.000 0.913 212 K HN 0.396 nan 8.250 nan 0.000 0.502 213 R N 1.544 122.044 120.500 0.000 0.000 3.007 213 R HA 0.113 4.454 4.340 0.002 0.000 0.162 213 R C -0.988 175.311 176.300 -0.002 0.000 1.083 213 R CA 0.480 56.579 56.100 -0.002 0.000 1.093 213 R CB 0.245 30.544 30.300 -0.003 0.000 1.305 213 R HN 0.657 nan 8.270 nan 0.000 0.511 214 K N -0.072 120.327 120.400 -0.003 0.000 7.179 214 K HA -0.158 4.163 4.320 0.002 0.000 0.702 214 K C -0.439 176.157 176.600 -0.007 0.000 2.556 214 K CA 0.713 56.997 56.287 -0.004 0.000 1.884 214 K CB -0.498 32.002 32.500 -0.000 0.000 2.172 214 K HN 0.306 nan 8.250 nan 0.000 0.261 215 I N 3.355 123.919 120.570 -0.009 0.000 3.616 215 I HA 0.214 4.385 4.170 0.002 0.000 0.296 215 I C 0.148 176.258 176.117 -0.012 0.000 1.226 215 I CA 0.926 62.220 61.300 -0.011 0.000 1.394 215 I CB 0.163 38.156 38.000 -0.012 0.000 1.171 215 I HN 0.798 nan 8.210 nan 0.000 0.442 216 R N 1.208 121.700 120.500 -0.014 0.000 3.683 216 R HA -0.173 4.168 4.340 0.002 0.000 0.557 216 R C 0.435 176.726 176.300 -0.016 0.000 0.304 216 R CA 0.752 56.843 56.100 -0.014 0.000 1.724 216 R CB -0.897 29.396 30.300 -0.010 0.000 1.069 216 R HN 0.320 nan 8.270 nan 0.000 0.564 217 K N -0.456 119.934 120.400 -0.017 0.000 1.844 217 K HA -0.244 4.077 4.320 0.002 0.000 0.160 217 K C 0.150 176.738 176.600 -0.021 0.000 1.448 217 K CA 1.774 58.051 56.287 -0.017 0.000 0.446 217 K CB -1.139 31.354 32.500 -0.012 0.000 0.635 217 K HN 0.779 nan 8.250 nan 0.000 0.848 218 L N 0.545 121.759 121.223 -0.016 0.000 2.883 218 L HA -0.248 4.093 4.340 0.002 0.000 0.559 218 L C 0.707 177.566 176.870 -0.019 0.000 1.001 218 L CA 0.503 55.334 54.840 -0.016 0.000 1.291 218 L CB -0.630 41.418 42.059 -0.019 0.000 1.557 218 L HN 0.522 nan 8.230 nan 0.000 0.761 219 K N 3.327 123.720 120.400 -0.012 0.000 2.233 219 K HA 0.626 4.947 4.320 0.002 0.000 0.239 219 K C -0.045 176.549 176.600 -0.010 0.000 1.064 219 K CA -0.732 55.550 56.287 -0.009 0.000 0.884 219 K CB 0.853 33.352 32.500 -0.002 0.000 1.166 219 K HN 0.267 nan 8.250 nan 0.000 0.512 220 I N 1.039 121.607 120.570 -0.004 0.000 2.689 220 I HA 0.061 4.232 4.170 0.002 0.000 0.299 220 I C 0.842 176.966 176.117 0.012 0.000 1.059 220 I CA -0.459 60.841 61.300 0.000 0.000 1.055 220 I CB 1.768 39.768 38.000 -0.001 0.000 1.243 220 I HN 0.546 nan 8.210 nan 0.000 0.425 221 V N 1.901 121.823 119.914 0.013 0.000 2.922 221 V HA 0.376 4.497 4.120 0.002 0.000 0.242 221 V C 0.564 176.673 176.094 0.025 0.000 1.094 221 V CA 0.632 62.942 62.300 0.017 0.000 1.106 221 V CB -0.037 31.794 31.823 0.013 0.000 0.799 221 V HN 0.717 nan 8.190 nan 0.000 0.474 222 K N 0.449 120.865 120.400 0.028 0.000 2.523 222 K HA 0.711 5.032 4.320 0.002 0.000 0.257 222 K C -1.815 174.813 176.600 0.047 0.000 0.932 222 K CA -0.646 55.663 56.287 0.037 0.000 0.812 222 K CB 2.957 35.474 32.500 0.030 0.000 1.326 222 K HN 0.004 nan 8.250 nan 0.000 0.433 223 I N 1.998 122.609 120.570 0.068 0.000 2.569 223 I HA 0.375 4.546 4.170 0.002 0.000 0.290 223 I C -1.236 174.943 176.117 0.102 0.000 1.088 223 I CA -0.567 60.789 61.300 0.095 0.000 1.047 223 I CB 2.133 40.217 38.000 0.141 0.000 1.237 223 I HN 0.629 nan 8.210 nan 0.000 0.421 224 D N 4.504 124.963 120.400 0.098 0.000 2.732 224 D HA 0.453 5.094 4.640 0.002 0.000 0.229 224 D C -0.969 175.389 176.300 0.097 0.000 1.152 224 D CA -0.374 53.674 54.000 0.081 0.000 0.854 224 D CB 2.829 43.657 40.800 0.048 0.000 1.590 224 D HN 0.337 nan 8.370 nan 0.000 0.468 225 D N 0.169 120.612 120.400 0.073 0.000 2.616 225 D HA 0.186 4.827 4.640 0.002 0.000 0.260 225 D C 1.116 177.433 176.300 0.028 0.000 1.158 225 D CA -0.455 53.588 54.000 0.072 0.000 1.085 225 D CB 1.903 42.727 40.800 0.040 0.000 1.222 225 D HN 0.573 nan 8.370 nan 0.000 0.626 226 Q N -1.172 118.642 119.800 0.023 0.000 1.907 226 Q HA -0.326 4.015 4.340 0.002 0.000 0.186 226 Q C 1.355 177.364 176.000 0.016 0.000 2.907 226 Q CA 1.728 57.535 55.803 0.008 0.000 0.280 226 Q CB -1.348 27.382 28.738 -0.014 0.000 0.444 226 Q HN 0.332 nan 8.270 nan 0.000 0.393 227 L N 2.353 123.584 121.223 0.013 0.000 2.450 227 L HA 0.075 4.416 4.340 0.002 0.000 0.224 227 L C 0.121 177.003 176.870 0.021 0.000 1.149 227 L CA 1.414 56.262 54.840 0.014 0.000 0.816 227 L CB -0.708 41.357 42.059 0.010 0.000 0.932 227 L HN 0.352 nan 8.230 nan 0.000 0.449 228 N N 0.591 119.310 118.700 0.033 0.000 3.107 228 N HA -0.206 4.535 4.740 0.002 0.000 0.284 228 N C -0.674 174.856 175.510 0.033 0.000 1.807 228 N CA 0.741 53.815 53.050 0.040 0.000 1.776 228 N CB -0.410 38.097 38.487 0.033 0.000 0.810 228 N HN 0.162 nan 8.380 nan 0.000 0.519 229 I N 2.077 122.671 120.570 0.040 0.000 2.688 229 I HA 0.466 4.637 4.170 0.002 0.000 0.287 229 I C -1.463 174.675 176.117 0.035 0.000 1.707 229 I CA -0.637 60.681 61.300 0.030 0.000 1.043 229 I CB 1.266 39.282 38.000 0.025 0.000 1.540 229 I HN 0.447 nan 8.210 nan 0.000 0.463 230 I N 3.833 124.416 120.570 0.023 0.000 2.865 230 I HA 0.714 4.885 4.170 0.002 0.000 0.302 230 I C -1.455 174.667 176.117 0.009 0.000 1.140 230 I CA -1.009 60.302 61.300 0.017 0.000 1.021 230 I CB 2.550 40.552 38.000 0.003 0.000 1.233 230 I HN 0.510 nan 8.210 nan 0.000 0.427 231 M N 5.320 124.925 119.600 0.007 0.000 2.085 231 M HA 0.457 4.938 4.480 0.002 0.000 0.309 231 M C -1.034 175.264 176.300 -0.003 0.000 0.947 231 M CA -0.568 54.734 55.300 0.004 0.000 0.918 231 M CB 2.219 34.825 32.600 0.010 0.000 1.504 231 M HN 0.579 nan 8.290 nan 0.000 0.420 232 I N 3.300 123.866 120.570 -0.007 0.000 2.488 232 I HA 0.253 4.424 4.170 0.002 0.000 0.299 232 I C 0.307 176.420 176.117 -0.007 0.000 0.984 232 I CA -0.359 60.934 61.300 -0.012 0.000 1.250 232 I CB 1.260 39.251 38.000 -0.016 0.000 1.389 232 I HN 0.588 nan 8.210 nan 0.000 0.488 233 K N 6.578 126.973 120.400 -0.008 0.000 2.021 233 K HA 0.332 4.653 4.320 0.002 0.000 0.238 233 K C 0.632 177.229 176.600 -0.005 0.000 1.149 233 K CA 0.786 57.070 56.287 -0.005 0.000 1.105 233 K CB -1.009 31.488 32.500 -0.005 0.000 1.246 233 K HN 0.954 nan 8.250 nan 0.000 0.307 234 G N 3.093 111.891 108.800 -0.004 0.000 2.574 234 G HA2 -0.338 3.623 3.960 0.002 0.000 0.282 234 G HA3 -0.338 3.623 3.960 0.002 0.000 0.282 234 G C 0.587 175.484 174.900 -0.005 0.000 1.257 234 G CA 0.273 45.371 45.100 -0.003 0.000 0.956 234 G HN 1.385 nan 8.290 nan 0.000 0.560 235 A N -1.656 121.161 122.820 -0.004 0.000 5.093 235 A HA 0.044 4.365 4.320 0.002 0.000 0.329 235 A C 1.680 179.261 177.584 -0.005 0.000 1.836 235 A CA 2.946 54.980 52.037 -0.005 0.000 0.707 235 A CB -1.515 17.481 19.000 -0.007 0.000 1.389 235 A HN 3.050 nan 8.150 nan 0.000 0.383 236 L N -1.699 119.519 121.223 -0.007 0.000 3.291 236 L HA -0.097 4.244 4.340 0.002 0.000 0.659 236 L C -2.224 174.643 176.870 -0.005 0.000 1.042 236 L CA 0.159 54.995 54.840 -0.007 0.000 1.256 236 L CB -1.021 41.035 42.059 -0.006 0.000 1.596 236 L HN 0.658 nan 8.230 nan 0.000 0.819 237 P HA 0.302 nan 4.420 nan 0.000 0.267 237 P C 0.443 177.741 177.300 -0.003 0.000 1.201 237 P CA 1.348 64.446 63.100 -0.004 0.000 0.775 237 P CB 0.635 32.332 31.700 -0.005 0.000 0.854 238 G N 0.547 109.346 108.800 -0.001 0.000 2.856 238 G HA2 -0.144 3.817 3.960 0.002 0.000 0.674 238 G HA3 -0.144 3.817 3.960 0.002 0.000 0.674 238 G C -0.768 174.132 174.900 0.001 0.000 1.519 238 G CA -0.584 44.516 45.100 0.000 0.000 0.940 238 G HN 0.678 nan 8.290 nan 0.000 0.564 239 K N 1.244 121.645 120.400 0.002 0.000 2.174 239 K HA 0.609 4.930 4.320 0.002 0.000 0.275 239 K C -2.054 174.548 176.600 0.002 0.000 1.015 239 K CA -1.899 54.390 56.287 0.002 0.000 0.933 239 K CB 0.654 33.157 32.500 0.004 0.000 1.025 239 K HN 0.296 nan 8.250 nan 0.000 0.463 240 P HA 0.002 nan 4.420 nan 0.000 0.247 240 P C -0.258 177.043 177.300 0.002 0.000 1.141 240 P CA 0.885 63.986 63.100 0.002 0.000 0.858 240 P CB 0.174 31.875 31.700 0.002 0.000 0.804 241 G N 1.890 110.691 108.800 0.002 0.000 3.771 241 G HA2 -0.101 3.860 3.960 0.002 0.000 0.221 241 G HA3 -0.101 3.860 3.960 0.002 0.000 0.221 241 G C 0.282 175.184 174.900 0.003 0.000 0.897 241 G CA -0.452 44.649 45.100 0.003 0.000 1.034 241 G HN 0.365 nan 8.290 nan 0.000 0.720 242 N N -0.377 118.324 118.700 0.002 0.000 2.868 242 N HA 0.649 5.390 4.740 0.002 0.000 0.301 242 N C 1.360 176.872 175.510 0.003 0.000 1.364 242 N CA -0.009 53.042 53.050 0.003 0.000 0.767 242 N CB 0.260 38.748 38.487 0.002 0.000 1.120 242 N HN 0.102 nan 8.380 nan 0.000 0.470 243 L N -0.870 120.354 121.223 0.002 0.000 2.658 243 L HA 0.301 4.642 4.340 0.002 0.000 0.201 243 L C -0.665 176.206 176.870 0.001 0.000 1.050 243 L CA -0.194 54.648 54.840 0.003 0.000 0.893 243 L CB 0.192 42.254 42.059 0.005 0.000 1.503 243 L HN 0.165 nan 8.230 nan 0.000 0.485 244 L N 0.254 121.476 121.223 -0.001 0.000 0.596 244 L HA -0.238 4.103 4.340 0.002 0.000 0.356 244 L C 0.770 177.636 176.870 -0.006 0.000 1.005 244 L CA 0.942 55.779 54.840 -0.005 0.000 1.223 244 L CB -0.559 41.496 42.059 -0.007 0.000 0.021 244 L HN 0.342 nan 8.230 nan 0.000 0.096 245 R N 2.183 122.677 120.500 -0.010 0.000 2.279 245 R HA 0.238 4.579 4.340 0.002 0.000 0.195 245 R C 1.271 177.559 176.300 -0.020 0.000 0.905 245 R CA 0.207 56.299 56.100 -0.013 0.000 1.044 245 R CB 0.197 30.489 30.300 -0.012 0.000 1.056 245 R HN 0.636 nan 8.270 nan 0.000 0.535 246 I N 1.592 122.147 120.570 -0.026 0.000 5.158 246 I HA -0.316 3.855 4.170 0.002 0.000 0.126 246 I C -0.322 175.760 176.117 -0.059 0.000 1.344 246 I CA 0.442 61.715 61.300 -0.045 0.000 2.637 246 I CB -1.134 36.837 38.000 -0.048 0.000 2.338 246 I HN 0.280 nan 8.210 nan 0.000 0.320 247 A N 3.285 126.080 122.820 -0.041 0.000 2.448 247 A HA 0.459 4.780 4.320 0.002 0.000 0.239 247 A C -1.111 176.434 177.584 -0.064 0.000 1.080 247 A CA -0.178 51.839 52.037 -0.035 0.000 0.779 247 A CB -0.369 18.630 19.000 -0.003 0.000 1.026 247 A HN 0.430 nan 8.150 nan 0.000 0.499 248 P HA 0.023 nan 4.420 nan 0.000 0.207 248 P C 0.082 177.342 177.300 -0.066 0.000 0.938 248 P CA 2.365 65.410 63.100 -0.092 0.000 0.948 248 P CB 0.177 31.865 31.700 -0.020 0.000 0.643 249 A N -2.097 120.709 122.820 -0.023 0.000 2.522 249 A HA 0.403 4.724 4.320 0.002 0.000 0.290 249 A C -0.619 176.967 177.584 0.003 0.000 1.047 249 A CA -0.343 51.685 52.037 -0.015 0.000 0.935 249 A CB 0.434 19.422 19.000 -0.021 0.000 1.451 249 A HN -0.028 nan 8.150 nan 0.000 0.398 250 K N 3.254 123.658 120.400 0.007 0.000 3.129 250 K HA 0.278 4.599 4.320 0.002 0.000 0.241 250 K C 1.061 177.662 176.600 0.001 0.000 1.239 250 K CA 0.011 56.304 56.287 0.010 0.000 1.239 250 K CB -1.025 31.485 32.500 0.017 0.000 1.347 250 K HN 0.785 nan 8.250 nan 0.000 0.435 251 I N -2.735 117.835 120.570 -0.000 0.000 2.567 251 I HA -0.100 4.071 4.170 0.002 0.000 0.257 251 I C 1.118 177.232 176.117 -0.004 0.000 1.184 251 I CA 0.168 61.466 61.300 -0.003 0.000 1.451 251 I CB -0.355 37.644 38.000 -0.002 0.000 1.089 251 I HN 0.012 nan 8.210 nan 0.000 0.441 252 V N 0.000 119.912 119.914 -0.004 0.000 2.409 252 V HA 0.000 4.121 4.120 0.002 0.000 0.244 252 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 252 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 252 V HN 0.000 nan 8.190 nan 0.000 0.556