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 3k48_1_D DATA FIRST_RESID 105 DATA SEQUENCE KHSVLHLVPV NITSKADSDV TEVMWQPVLR RGRGLEAQGD IVRVWDTGIY DATA SEQUENCE LLYSQVLFHD VTFTMGQVVS REGQGRRETL FRcIRSMPSD PDRAYNScYS DATA SEQUENCE AGVFHLHQGD IITVKIPRAN AKLSLSPHGT FLGFVKL 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 105 K HA 0.000 nan 4.320 nan 0.000 0.191 105 K C 0.000 176.537 176.600 -0.105 0.000 0.988 105 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 105 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 106 H N 2.179 121.259 119.070 0.016 0.000 2.848 106 H HA 0.179 4.748 4.556 0.023 0.000 0.317 106 H C -0.411 174.946 175.328 0.048 0.000 1.046 106 H CA 0.343 56.405 56.048 0.024 0.000 1.470 106 H CB 1.096 30.877 29.762 0.032 0.000 1.483 106 H HN 0.179 nan 8.280 nan 0.000 0.548 107 S N 2.465 118.264 115.700 0.165 0.000 2.562 107 S HA 0.253 4.736 4.470 0.022 0.000 0.281 107 S C 0.481 175.210 174.600 0.215 0.000 1.333 107 S CA -0.569 57.727 58.200 0.160 0.000 1.052 107 S CB 0.641 63.929 63.200 0.147 0.000 0.884 107 S HN 0.542 nan 8.310 nan 0.000 0.506 108 V N 1.575 121.607 119.914 0.198 0.000 3.159 108 V HA 0.918 5.051 4.120 0.022 0.000 0.308 108 V C -1.603 174.619 176.094 0.213 0.000 1.190 108 V CA -1.014 61.425 62.300 0.232 0.000 1.037 108 V CB 1.990 33.936 31.823 0.205 0.000 1.060 108 V HN 0.643 nan 8.190 nan 0.000 0.437 109 L N 2.295 123.680 121.223 0.270 0.000 2.543 109 L HA 0.753 5.106 4.340 0.022 0.000 0.265 109 L C -1.458 175.601 176.870 0.314 0.000 0.945 109 L CA -0.142 54.839 54.840 0.234 0.000 0.869 109 L CB 1.942 44.072 42.059 0.120 0.000 1.294 109 L HN 1.123 nan 8.230 nan 0.000 0.405 110 H N 4.221 123.385 119.070 0.157 0.000 2.589 110 H HA 0.790 5.358 4.556 0.019 0.000 0.335 110 H C -1.594 173.808 175.328 0.122 0.000 1.019 110 H CA -0.274 55.861 56.048 0.145 0.000 1.213 110 H CB 1.173 31.032 29.762 0.161 0.000 1.472 110 H HN 0.608 nan 8.280 nan 0.000 0.508 111 L N 5.220 126.287 121.223 -0.261 0.000 2.333 111 L HA 0.692 5.045 4.340 0.022 0.000 0.269 111 L C -0.482 176.385 176.870 -0.006 0.000 1.010 111 L CA -1.285 53.510 54.840 -0.074 0.000 0.818 111 L CB 1.935 43.941 42.059 -0.088 0.000 1.306 111 L HN 0.501 nan 8.230 nan 0.000 0.430 112 V N -0.719 119.349 119.914 0.256 0.000 3.102 112 V HA 0.728 4.862 4.120 0.022 0.000 0.312 112 V C -2.830 173.468 176.094 0.339 0.000 1.135 112 V CA -2.629 59.880 62.300 0.348 0.000 1.022 112 V CB 2.071 34.015 31.823 0.202 0.000 1.056 112 V HN 0.499 nan 8.190 nan 0.000 0.436 113 P HA 0.293 nan 4.420 nan 0.000 0.276 113 P C 0.253 177.495 177.300 -0.097 0.000 1.243 113 P CA 0.097 63.088 63.100 -0.181 0.000 0.768 113 P CB 1.600 33.139 31.700 -0.269 0.000 0.856 114 V N 2.582 122.425 119.914 -0.119 0.000 3.307 114 V HA 0.222 4.356 4.120 0.022 0.000 0.253 114 V C -0.045 175.987 176.094 -0.102 0.000 1.149 114 V CA 1.049 63.306 62.300 -0.072 0.000 1.112 114 V CB -0.522 31.279 31.823 -0.036 0.000 0.777 114 V HN 0.620 nan 8.190 nan 0.000 0.464 115 N N -0.441 118.157 118.700 -0.169 0.000 3.126 115 N HA 0.211 4.964 4.740 0.022 0.000 0.233 115 N C -1.432 173.951 175.510 -0.211 0.000 1.069 115 N CA -0.372 52.586 53.050 -0.153 0.000 1.071 115 N CB 1.352 39.772 38.487 -0.113 0.000 1.683 115 N HN 0.210 nan 8.380 nan 0.000 0.586 116 I N 1.331 121.799 120.570 -0.169 0.000 2.713 116 I HA 0.604 4.788 4.170 0.022 0.000 0.300 116 I C -0.102 175.939 176.117 -0.127 0.000 1.009 116 I CA 0.003 61.200 61.300 -0.171 0.000 1.305 116 I CB 1.367 39.288 38.000 -0.131 0.000 1.430 116 I HN 0.545 nan 8.210 nan 0.000 0.546 117 T N 3.687 118.170 114.554 -0.118 0.000 2.894 117 T HA 0.495 4.859 4.350 0.022 0.000 0.309 117 T C -1.483 173.178 174.700 -0.064 0.000 1.208 117 T CA -0.450 61.600 62.100 -0.083 0.000 1.016 117 T CB 1.204 70.022 68.868 -0.084 0.000 1.192 117 T HN 0.612 nan 8.240 nan 0.000 0.491 118 S N 2.898 118.570 115.700 -0.047 0.000 2.392 118 S HA 0.325 4.809 4.470 0.022 0.000 0.246 118 S C -1.218 173.365 174.600 -0.029 0.000 0.999 118 S CA -0.705 57.474 58.200 -0.035 0.000 1.059 118 S CB 0.213 63.395 63.200 -0.031 0.000 1.194 118 S HN 0.779 nan 8.310 nan 0.000 0.421 119 K N 2.702 123.086 120.400 -0.027 0.000 2.401 119 K HA 0.509 4.842 4.320 0.022 0.000 0.278 119 K C 0.708 177.296 176.600 -0.020 0.000 1.018 119 K CA 0.118 56.391 56.287 -0.023 0.000 0.981 119 K CB 0.704 33.191 32.500 -0.022 0.000 0.933 119 K HN 0.702 nan 8.250 nan 0.000 0.477 120 A N 2.538 125.347 122.820 -0.018 0.000 2.531 120 A HA 0.015 4.349 4.320 0.022 0.000 0.236 120 A C 0.516 178.091 177.584 -0.016 0.000 1.062 120 A CA 0.553 52.580 52.037 -0.017 0.000 0.760 120 A CB -0.139 18.852 19.000 -0.015 0.000 0.995 120 A HN 0.992 nan 8.150 nan 0.000 0.501 121 D N -1.181 119.210 120.400 -0.015 0.000 3.070 121 D HA -0.156 4.497 4.640 0.022 0.000 0.210 121 D C 0.191 176.482 176.300 -0.015 0.000 1.103 121 D CA 1.735 55.726 54.000 -0.014 0.000 0.980 121 D CB -1.461 39.331 40.800 -0.014 0.000 1.100 121 D HN 1.158 nan 8.370 nan 0.000 0.423 122 S N -1.221 114.470 115.700 -0.016 0.000 2.638 122 S HA 0.689 5.173 4.470 0.022 0.000 0.302 122 S C -0.365 174.226 174.600 -0.016 0.000 1.096 122 S CA -0.808 57.383 58.200 -0.017 0.000 0.953 122 S CB 2.194 65.384 63.200 -0.018 0.000 1.107 122 S HN -0.032 nan 8.310 nan 0.000 0.503 123 D N 1.139 121.530 120.400 -0.016 0.000 3.008 123 D HA 0.407 5.060 4.640 0.022 0.000 0.312 123 D C -0.846 175.446 176.300 -0.013 0.000 1.361 123 D CA 0.055 54.046 54.000 -0.015 0.000 0.858 123 D CB 0.874 41.664 40.800 -0.017 0.000 1.098 123 D HN 0.291 nan 8.370 nan 0.000 0.482 124 V N 0.215 120.121 119.914 -0.013 0.000 2.709 124 V HA 0.440 4.573 4.120 0.022 0.000 0.308 124 V C 0.022 176.110 176.094 -0.011 0.000 1.062 124 V CA -0.429 61.865 62.300 -0.010 0.000 0.901 124 V CB 2.587 34.401 31.823 -0.015 0.000 1.003 124 V HN 0.004 nan 8.190 nan 0.000 0.425 125 T N 4.170 118.722 114.554 -0.004 0.000 2.812 125 T HA 0.544 4.908 4.350 0.022 0.000 0.282 125 T C -0.463 174.224 174.700 -0.022 0.000 0.990 125 T CA -0.477 61.614 62.100 -0.016 0.000 0.960 125 T CB 1.517 70.382 68.868 -0.005 0.000 0.948 125 T HN 0.718 nan 8.240 nan 0.000 0.438 126 E N 1.197 121.368 120.200 -0.048 0.000 2.285 126 E HA 0.773 5.136 4.350 0.022 0.000 0.254 126 E C -0.903 175.601 176.600 -0.159 0.000 1.011 126 E CA -0.989 55.375 56.400 -0.060 0.000 0.873 126 E CB 1.625 31.301 29.700 -0.039 0.000 1.229 126 E HN 0.226 nan 8.360 nan 0.000 0.422 127 V N 1.605 121.358 119.914 -0.268 0.000 2.789 127 V HA 0.297 4.431 4.120 0.022 0.000 0.311 127 V C -0.618 175.033 176.094 -0.739 0.000 1.073 127 V CA -0.853 61.080 62.300 -0.610 0.000 0.921 127 V CB 1.877 33.044 31.823 -1.093 0.000 1.009 127 V HN 0.592 nan 8.190 nan 0.000 0.426 128 M N 3.387 122.632 119.600 -0.593 0.000 2.108 128 M HA 0.350 4.843 4.480 0.022 0.000 0.354 128 M C -1.108 174.936 176.300 -0.426 0.000 1.229 128 M CA 0.059 55.132 55.300 -0.378 0.000 1.081 128 M CB 0.736 33.217 32.600 -0.198 0.000 1.606 128 M HN 0.632 nan 8.290 nan 0.000 0.467 129 W N 3.148 124.438 121.300 -0.017 0.000 2.496 129 W HA 0.488 5.161 4.660 0.022 0.000 0.327 129 W C -0.011 176.506 176.519 -0.002 0.000 1.086 129 W CA -0.586 56.752 57.345 -0.011 0.000 1.222 129 W CB 0.973 30.429 29.460 -0.008 0.000 1.304 129 W HN 0.480 nan 8.180 nan 0.000 0.547 130 Q N 2.961 122.918 119.800 0.262 0.000 2.356 130 Q HA 0.538 4.892 4.340 0.022 0.000 0.270 130 Q C -2.753 173.342 176.000 0.158 0.000 1.058 130 Q CA -2.441 53.459 55.803 0.162 0.000 0.802 130 Q CB 2.636 31.436 28.738 0.104 0.000 1.303 130 Q HN 0.108 nan 8.270 nan 0.000 0.444 131 P HA -0.020 nan 4.420 nan 0.000 0.275 131 P C 0.393 177.764 177.300 0.120 0.000 1.227 131 P CA -0.354 62.815 63.100 0.114 0.000 0.781 131 P CB 1.599 33.356 31.700 0.094 0.000 0.906 132 V N 0.326 120.328 119.914 0.147 0.000 3.635 132 V HA 0.346 4.480 4.120 0.022 0.000 0.266 132 V C 0.338 176.523 176.094 0.151 0.000 1.316 132 V CA 0.300 62.692 62.300 0.154 0.000 1.060 132 V CB 0.003 31.942 31.823 0.193 0.000 0.820 132 V HN 0.309 nan 8.190 nan 0.000 0.447 133 L N 1.325 122.654 121.223 0.177 0.000 2.470 133 L HA 0.725 5.079 4.340 0.022 0.000 0.268 133 L C -0.809 176.147 176.870 0.142 0.000 0.964 133 L CA -0.578 54.350 54.840 0.147 0.000 0.839 133 L CB 1.971 44.120 42.059 0.150 0.000 1.276 133 L HN 0.293 nan 8.230 nan 0.000 0.403 134 R N 4.206 124.770 120.500 0.107 0.000 2.538 134 R HA 0.678 5.032 4.340 0.022 0.000 0.292 134 R C -1.445 174.905 176.300 0.084 0.000 1.008 134 R CA -0.759 55.399 56.100 0.097 0.000 0.896 134 R CB 1.738 32.085 30.300 0.078 0.000 1.187 134 R HN 0.810 nan 8.270 nan 0.000 0.440 135 R N 2.599 123.154 120.500 0.092 0.000 2.673 135 R HA 0.565 4.919 4.340 0.022 0.000 0.281 135 R C -0.750 175.600 176.300 0.084 0.000 0.991 135 R CA 0.392 56.539 56.100 0.079 0.000 0.896 135 R CB 1.908 32.257 30.300 0.082 0.000 1.201 135 R HN 0.856 nan 8.270 nan 0.000 0.457 136 G N 2.220 111.057 108.800 0.062 0.000 2.725 136 G HA2 -0.226 3.748 3.960 0.022 0.000 0.220 136 G HA3 -0.226 3.748 3.960 0.022 0.000 0.220 136 G C -0.214 174.717 174.900 0.052 0.000 1.357 136 G CA -0.164 44.971 45.100 0.059 0.000 0.866 136 G HN 0.644 nan 8.290 nan 0.000 0.548 137 R N 0.093 120.624 120.500 0.051 0.000 2.531 137 R HA 0.245 4.598 4.340 0.022 0.000 0.316 137 R C 2.426 178.795 176.300 0.115 0.000 0.955 137 R CA 0.656 56.774 56.100 0.031 0.000 1.120 137 R CB 0.672 30.939 30.300 -0.054 0.000 1.361 137 R HN 0.763 nan 8.270 nan 0.000 0.534 138 G N 1.496 110.395 108.800 0.165 0.000 2.422 138 G HA2 -0.102 3.871 3.960 0.022 0.000 0.218 138 G HA3 -0.102 3.871 3.960 0.022 0.000 0.218 138 G C 0.638 175.686 174.900 0.248 0.000 1.146 138 G CA 0.667 45.916 45.100 0.247 0.000 0.769 138 G HN 0.020 nan 8.290 nan 0.000 0.547 139 L N -0.693 120.588 121.223 0.097 0.000 2.354 139 L HA 0.636 4.989 4.340 0.022 0.000 0.269 139 L C -0.640 176.217 176.870 -0.021 0.000 1.005 139 L CA -0.776 53.978 54.840 -0.144 0.000 0.819 139 L CB 2.609 44.359 42.059 -0.516 0.000 1.311 139 L HN 0.112 nan 8.230 nan 0.000 0.423 140 E N 1.778 121.917 120.200 -0.101 0.000 2.281 140 E HA 0.560 4.923 4.350 0.022 0.000 0.266 140 E C -1.248 175.307 176.600 -0.075 0.000 0.893 140 E CA -0.740 55.671 56.400 0.019 0.000 0.798 140 E CB 1.875 31.751 29.700 0.293 0.000 1.245 140 E HN 0.682 nan 8.360 nan 0.000 0.410 141 A N 4.461 127.263 122.820 -0.030 0.000 2.410 141 A HA 0.199 4.532 4.320 0.022 0.000 0.292 141 A C -0.163 177.445 177.584 0.039 0.000 1.232 141 A CA -0.155 51.885 52.037 0.005 0.000 0.893 141 A CB 0.323 19.360 19.000 0.062 0.000 1.131 141 A HN 0.532 nan 8.150 nan 0.000 0.530 142 Q N 2.986 122.797 119.800 0.018 0.000 2.466 142 Q HA 0.493 4.847 4.340 0.022 0.000 0.242 142 Q C 1.027 177.049 176.000 0.038 0.000 1.046 142 Q CA 0.844 56.660 55.803 0.021 0.000 0.841 142 Q CB 0.400 29.126 28.738 -0.020 0.000 1.193 142 Q HN 1.459 nan 8.270 nan 0.000 0.508 143 G N 3.898 112.728 108.800 0.050 0.000 2.672 143 G HA2 -0.450 3.524 3.960 0.022 0.000 0.332 143 G HA3 -0.450 3.524 3.960 0.022 0.000 0.332 143 G C 0.519 175.462 174.900 0.071 0.000 1.213 143 G CA 0.687 45.810 45.100 0.039 0.000 0.980 143 G HN 0.777 nan 8.290 nan 0.000 0.548 144 D N 1.062 121.490 120.400 0.046 0.000 2.349 144 D HA 0.271 4.924 4.640 0.022 0.000 0.215 144 D C 1.223 177.627 176.300 0.174 0.000 1.016 144 D CA 1.180 55.219 54.000 0.065 0.000 0.870 144 D CB -0.218 40.580 40.800 -0.002 0.000 0.917 144 D HN 0.978 nan 8.370 nan 0.000 0.524 145 I N -3.053 117.592 120.570 0.126 0.000 3.294 145 I HA 0.628 4.812 4.170 0.022 0.000 0.311 145 I C -0.933 175.201 176.117 0.029 0.000 1.111 145 I CA -1.659 59.687 61.300 0.076 0.000 0.976 145 I CB 2.164 40.162 38.000 -0.004 0.000 1.260 145 I HN -0.294 nan 8.210 nan 0.000 0.474 146 V N 2.071 121.949 119.914 -0.060 0.000 2.443 146 V HA 0.545 4.679 4.120 0.022 0.000 0.293 146 V C -0.234 175.702 176.094 -0.263 0.000 1.021 146 V CA -0.622 61.573 62.300 -0.175 0.000 0.848 146 V CB 1.292 32.964 31.823 -0.252 0.000 0.998 146 V HN 0.646 nan 8.190 nan 0.000 0.424 147 R N 3.077 123.379 120.500 -0.329 0.000 2.297 147 R HA 0.607 4.961 4.340 0.022 0.000 0.308 147 R C -0.880 175.079 176.300 -0.569 0.000 1.029 147 R CA -0.578 55.245 56.100 -0.461 0.000 0.929 147 R CB 1.817 31.757 30.300 -0.601 0.000 1.046 147 R HN 0.498 nan 8.270 nan 0.000 0.461 148 V N 3.345 122.976 119.914 -0.472 0.000 2.432 148 V HA 0.112 4.245 4.120 0.022 0.000 0.275 148 V C 0.087 176.004 176.094 -0.295 0.000 1.043 148 V CA -0.214 61.874 62.300 -0.354 0.000 0.925 148 V CB 1.072 32.762 31.823 -0.222 0.000 0.985 148 V HN 0.877 nan 8.190 nan 0.000 0.466 149 W N 0.517 121.792 121.300 -0.043 0.000 2.850 149 W HA 0.231 4.904 4.660 0.021 0.000 0.260 149 W C 0.197 176.739 176.519 0.039 0.000 1.129 149 W CA -0.274 57.071 57.345 -0.000 0.000 1.587 149 W CB 0.416 29.872 29.460 -0.007 0.000 1.041 149 W HN 0.399 nan 8.180 nan 0.000 0.614 150 D N 0.651 121.240 120.400 0.314 0.000 2.329 150 D HA 0.177 4.830 4.640 0.022 0.000 0.232 150 D C -0.148 176.292 176.300 0.232 0.000 1.088 150 D CA 0.069 54.208 54.000 0.232 0.000 0.835 150 D CB 1.345 42.264 40.800 0.200 0.000 1.078 150 D HN -0.304 nan 8.370 nan 0.000 0.495 151 T N 1.117 115.772 114.554 0.168 0.000 2.940 151 T HA 0.540 4.903 4.350 0.022 0.000 0.309 151 T C 0.658 175.352 174.700 -0.010 0.000 1.056 151 T CA 0.068 62.235 62.100 0.112 0.000 1.137 151 T CB 0.895 69.855 68.868 0.153 0.000 0.976 151 T HN 0.597 nan 8.240 nan 0.000 0.547 152 G N 1.587 110.274 108.800 -0.188 0.000 2.327 152 G HA2 0.368 4.342 3.960 0.022 0.000 0.291 152 G HA3 0.368 4.342 3.960 0.022 0.000 0.291 152 G C -1.901 172.731 174.900 -0.446 0.000 1.290 152 G CA -0.983 43.894 45.100 -0.371 0.000 0.857 152 G HN 0.569 nan 8.290 nan 0.000 0.520 153 I N 0.513 120.847 120.570 -0.394 0.000 2.365 153 I HA 0.545 4.728 4.170 0.022 0.000 0.291 153 I C -0.806 175.165 176.117 -0.243 0.000 1.004 153 I CA -0.806 60.377 61.300 -0.194 0.000 1.311 153 I CB 0.519 38.459 38.000 -0.100 0.000 1.401 153 I HN 0.450 nan 8.210 nan 0.000 0.491 154 Y N 4.896 125.239 120.300 0.072 0.000 2.457 154 Y HA 0.394 4.958 4.550 0.023 0.000 0.343 154 Y C -0.196 175.788 175.900 0.139 0.000 0.994 154 Y CA -0.963 57.219 58.100 0.136 0.000 1.031 154 Y CB 2.176 40.768 38.460 0.221 0.000 1.246 154 Y HN 0.388 nan 8.280 nan 0.000 0.449 155 L N 4.252 125.635 121.223 0.267 0.000 2.360 155 L HA 0.469 4.822 4.340 0.022 0.000 0.276 155 L C -1.435 175.577 176.870 0.237 0.000 1.121 155 L CA 0.024 54.980 54.840 0.193 0.000 0.845 155 L CB 0.093 42.234 42.059 0.136 0.000 1.143 155 L HN 0.560 nan 8.230 nan 0.000 0.452 156 L N 6.494 127.831 121.223 0.190 0.000 2.346 156 L HA 0.590 4.943 4.340 0.022 0.000 0.276 156 L C -1.090 175.790 176.870 0.016 0.000 1.006 156 L CA -0.251 54.575 54.840 -0.023 0.000 0.817 156 L CB 1.683 43.820 42.059 0.130 0.000 1.272 156 L HN 0.638 nan 8.230 nan 0.000 0.421 157 Y N 0.557 120.736 120.300 -0.202 0.000 2.504 157 Y HA 0.812 5.374 4.550 0.020 0.000 0.344 157 Y C -0.662 175.075 175.900 -0.271 0.000 1.023 157 Y CA -1.260 56.685 58.100 -0.258 0.000 1.020 157 Y CB 1.885 40.286 38.460 -0.099 0.000 1.282 157 Y HN 0.442 nan 8.280 nan 0.000 0.454 158 S N 2.996 118.525 115.700 -0.285 0.000 2.614 158 S HA 0.479 4.963 4.470 0.022 0.000 0.288 158 S C -1.592 172.763 174.600 -0.409 0.000 1.137 158 S CA -0.492 57.530 58.200 -0.297 0.000 0.992 158 S CB 1.618 64.757 63.200 -0.103 0.000 1.026 158 S HN 0.919 nan 8.310 nan 0.000 0.486 159 Q N 3.340 122.814 119.800 -0.542 0.000 2.342 159 Q HA 0.778 5.131 4.340 0.022 0.000 0.267 159 Q C -1.771 174.054 176.000 -0.292 0.000 1.038 159 Q CA -0.749 54.782 55.803 -0.455 0.000 0.832 159 Q CB 1.900 30.139 28.738 -0.832 0.000 1.323 159 Q HN 0.615 nan 8.270 nan 0.000 0.448 160 V N 3.654 123.476 119.914 -0.154 0.000 2.709 160 V HA 0.430 4.563 4.120 0.022 0.000 0.308 160 V C -1.267 174.591 176.094 -0.394 0.000 1.062 160 V CA -0.901 61.208 62.300 -0.318 0.000 0.901 160 V CB 1.798 33.323 31.823 -0.496 0.000 1.003 160 V HN 0.721 nan 8.190 nan 0.000 0.425 161 L N 5.033 126.019 121.223 -0.394 0.000 2.280 161 L HA 0.699 5.053 4.340 0.022 0.000 0.287 161 L C -1.077 175.627 176.870 -0.277 0.000 1.023 161 L CA 0.196 54.930 54.840 -0.177 0.000 0.819 161 L CB 0.540 42.593 42.059 -0.009 0.000 1.212 161 L HN 0.449 nan 8.230 nan 0.000 0.420 162 F N 3.761 123.775 119.950 0.106 0.000 2.470 162 F HA 0.402 4.947 4.527 0.029 0.000 0.329 162 F C 0.997 176.872 175.800 0.124 0.000 1.072 162 F CA -0.323 57.730 58.000 0.087 0.000 0.989 162 F CB 1.297 40.327 39.000 0.050 0.000 1.193 162 F HN 0.592 nan 8.300 nan 0.000 0.481 163 H N 0.365 119.506 119.070 0.118 0.000 2.865 163 H HA 0.200 4.771 4.556 0.025 0.000 0.247 163 H C -0.882 174.380 175.328 -0.110 0.000 1.181 163 H CA -0.419 55.556 56.048 -0.121 0.000 0.975 163 H CB 0.302 29.955 29.762 -0.182 0.000 1.899 163 H HN 0.609 nan 8.280 nan 0.000 0.651 164 D N 0.951 121.318 120.400 -0.056 0.000 2.329 164 D HA -0.013 4.641 4.640 0.022 0.000 0.246 164 D C 0.638 176.855 176.300 -0.138 0.000 1.111 164 D CA -0.114 53.804 54.000 -0.137 0.000 0.941 164 D CB 3.314 44.084 40.800 -0.050 0.000 1.169 164 D HN 0.099 nan 8.370 nan 0.000 0.441 165 V N 1.103 120.932 119.914 -0.143 0.000 3.483 165 V HA -0.024 4.109 4.120 0.022 0.000 0.301 165 V C 0.634 176.683 176.094 -0.075 0.000 1.389 165 V CA 0.459 62.696 62.300 -0.105 0.000 1.101 165 V CB 0.615 32.371 31.823 -0.113 0.000 0.971 165 V HN 0.481 nan 8.190 nan 0.000 0.434 166 T N 0.513 115.021 114.554 -0.077 0.000 2.739 166 T HA 0.427 4.790 4.350 0.022 0.000 0.298 166 T C 1.088 175.747 174.700 -0.068 0.000 0.929 166 T CA 0.747 62.807 62.100 -0.065 0.000 1.014 166 T CB -0.198 68.632 68.868 -0.062 0.000 0.914 166 T HN 0.864 nan 8.240 nan 0.000 0.509 167 F N 1.754 121.671 119.950 -0.055 0.000 2.286 167 F HA -0.312 4.229 4.527 0.022 0.000 0.536 167 F C 1.056 176.816 175.800 -0.067 0.000 0.748 167 F CA 2.098 60.067 58.000 -0.052 0.000 1.405 167 F CB -2.073 36.899 39.000 -0.046 0.000 1.276 167 F HN 0.989 nan 8.300 nan 0.000 0.243 168 T N 1.303 115.803 114.554 -0.089 0.000 3.395 168 T HA 0.566 4.929 4.350 0.022 0.000 0.330 168 T C -0.990 173.602 174.700 -0.180 0.000 1.076 168 T CA 0.080 62.109 62.100 -0.118 0.000 1.070 168 T CB 0.539 69.356 68.868 -0.085 0.000 1.119 168 T HN 1.166 nan 8.240 nan 0.000 0.462 169 M N 2.801 122.220 119.600 -0.302 0.000 2.777 169 M HA 0.920 5.413 4.480 0.022 0.000 0.307 169 M C 0.761 176.698 176.300 -0.606 0.000 1.228 169 M CA -0.391 54.585 55.300 -0.540 0.000 0.871 169 M CB 1.381 33.425 32.600 -0.927 0.000 1.721 169 M HN 1.093 nan 8.290 nan 0.000 0.487 170 G N 0.768 109.168 108.800 -0.668 0.000 2.327 170 G HA2 0.408 4.382 3.960 0.022 0.000 0.291 170 G HA3 0.408 4.382 3.960 0.022 0.000 0.291 170 G C -2.249 172.713 174.900 0.104 0.000 1.290 170 G CA -0.605 44.356 45.100 -0.232 0.000 0.857 170 G HN 0.790 nan 8.290 nan 0.000 0.520 171 Q N -0.946 118.935 119.800 0.135 0.000 2.456 171 Q HA 0.731 5.084 4.340 0.022 0.000 0.283 171 Q C -1.590 174.411 176.000 0.001 0.000 1.084 171 Q CA -0.993 54.874 55.803 0.107 0.000 0.801 171 Q CB 2.358 31.184 28.738 0.145 0.000 1.434 171 Q HN 0.891 nan 8.270 nan 0.000 0.419 172 V N 1.014 120.894 119.914 -0.057 0.000 2.448 172 V HA 0.468 4.602 4.120 0.022 0.000 0.295 172 V C -0.405 175.538 176.094 -0.252 0.000 1.025 172 V CA -0.788 61.425 62.300 -0.145 0.000 0.859 172 V CB 1.649 33.411 31.823 -0.102 0.000 0.988 172 V HN 0.620 nan 8.190 nan 0.000 0.431 173 V N 3.836 123.456 119.914 -0.489 0.000 2.417 173 V HA 0.666 4.800 4.120 0.022 0.000 0.291 173 V C 0.016 175.788 176.094 -0.537 0.000 1.024 173 V CA -0.052 61.873 62.300 -0.626 0.000 0.861 173 V CB 1.780 32.863 31.823 -1.233 0.000 0.985 173 V HN 0.962 nan 8.190 nan 0.000 0.436 174 S N 4.286 119.779 115.700 -0.346 0.000 2.549 174 S HA 0.665 5.148 4.470 0.022 0.000 0.280 174 S C -0.617 173.866 174.600 -0.196 0.000 1.109 174 S CA -1.018 57.027 58.200 -0.258 0.000 0.905 174 S CB 2.039 65.135 63.200 -0.173 0.000 1.081 174 S HN 0.867 nan 8.310 nan 0.000 0.477 175 R N 1.077 121.477 120.500 -0.166 0.000 2.393 175 R HA 0.639 4.992 4.340 0.022 0.000 0.310 175 R C -1.234 175.025 176.300 -0.069 0.000 0.968 175 R CA -0.695 55.345 56.100 -0.100 0.000 0.867 175 R CB 1.122 31.382 30.300 -0.066 0.000 1.124 175 R HN 0.575 nan 8.270 nan 0.000 0.450 176 E N 1.862 122.028 120.200 -0.057 0.000 2.218 176 E HA 0.535 4.899 4.350 0.022 0.000 0.263 176 E C -0.814 175.764 176.600 -0.037 0.000 0.879 176 E CA -1.152 55.221 56.400 -0.046 0.000 0.762 176 E CB 2.387 32.056 29.700 -0.052 0.000 1.166 176 E HN 0.911 nan 8.360 nan 0.000 0.415 177 G N 1.588 110.375 108.800 -0.023 0.000 2.691 177 G HA2 0.239 4.213 3.960 0.022 0.000 0.298 177 G HA3 0.239 4.213 3.960 0.022 0.000 0.298 177 G C -0.659 174.230 174.900 -0.018 0.000 1.471 177 G CA -0.738 44.351 45.100 -0.018 0.000 0.912 177 G HN 0.511 nan 8.290 nan 0.000 0.553 178 Q N -0.408 119.378 119.800 -0.024 0.000 2.487 178 Q HA -0.203 4.151 4.340 0.022 0.000 0.279 178 Q C 1.376 177.362 176.000 -0.025 0.000 1.228 178 Q CA 1.411 57.198 55.803 -0.027 0.000 0.873 178 Q CB -1.594 27.120 28.738 -0.039 0.000 1.260 178 Q HN 2.691 nan 8.270 nan 0.000 0.471 179 G N -0.161 108.625 108.800 -0.023 0.000 2.168 179 G HA2 -0.364 3.610 3.960 0.022 0.000 0.257 179 G HA3 -0.364 3.610 3.960 0.022 0.000 0.257 179 G C 0.054 174.942 174.900 -0.020 0.000 0.997 179 G CA 0.945 46.032 45.100 -0.021 0.000 0.708 179 G HN 0.396 nan 8.290 nan 0.000 0.520 180 R N -1.101 119.387 120.500 -0.021 0.000 2.854 180 R HA 0.817 5.170 4.340 0.022 0.000 0.271 180 R C 0.082 176.369 176.300 -0.022 0.000 0.994 180 R CA -0.987 55.102 56.100 -0.018 0.000 0.945 180 R CB 1.672 31.964 30.300 -0.014 0.000 1.194 180 R HN 0.252 nan 8.270 nan 0.000 0.476 181 R N 0.966 121.452 120.500 -0.023 0.000 2.686 181 R HA 0.332 4.686 4.340 0.022 0.000 0.286 181 R C -1.350 174.931 176.300 -0.032 0.000 0.969 181 R CA -0.512 55.568 56.100 -0.033 0.000 0.898 181 R CB 1.993 32.270 30.300 -0.038 0.000 1.183 181 R HN 0.737 nan 8.270 nan 0.000 0.456 182 E N 2.535 122.706 120.200 -0.047 0.000 2.278 182 E HA 0.234 4.598 4.350 0.022 0.000 0.272 182 E C -1.410 175.127 176.600 -0.105 0.000 0.890 182 E CA -0.676 55.692 56.400 -0.053 0.000 0.770 182 E CB 2.005 31.689 29.700 -0.028 0.000 1.212 182 E HN 0.630 nan 8.360 nan 0.000 0.415 183 T N 5.212 119.706 114.554 -0.101 0.000 2.761 183 T HA 0.212 4.575 4.350 0.022 0.000 0.296 183 T C 1.371 175.958 174.700 -0.187 0.000 0.934 183 T CA -0.206 61.804 62.100 -0.150 0.000 1.091 183 T CB 0.702 69.510 68.868 -0.099 0.000 0.896 183 T HN 0.462 nan 8.240 nan 0.000 0.515 184 L N 2.128 123.134 121.223 -0.362 0.000 2.130 184 L HA 0.325 4.679 4.340 0.022 0.000 0.200 184 L C 0.298 177.098 176.870 -0.118 0.000 1.075 184 L CA 0.720 55.231 54.840 -0.548 0.000 0.768 184 L CB -0.001 41.421 42.059 -1.061 0.000 0.933 184 L HN 0.694 nan 8.230 nan 0.000 0.451 185 F N -2.467 117.387 119.950 -0.160 0.000 2.686 185 F HA 0.657 5.196 4.527 0.021 0.000 0.311 185 F C -0.707 175.075 175.800 -0.030 0.000 1.128 185 F CA -1.430 56.564 58.000 -0.010 0.000 0.946 185 F CB 1.211 40.265 39.000 0.091 0.000 1.336 185 F HN -0.324 nan 8.300 nan 0.000 0.457 186 R N 0.541 121.163 120.500 0.203 0.000 2.740 186 R HA 0.700 5.054 4.340 0.022 0.000 0.282 186 R C -1.835 174.574 176.300 0.182 0.000 0.969 186 R CA -0.862 55.304 56.100 0.109 0.000 0.918 186 R CB 2.074 32.403 30.300 0.048 0.000 1.175 186 R HN 0.947 nan 8.270 nan 0.000 0.464 187 c N 4.071 122.755 118.600 0.141 0.000 2.345 187 c HA 0.660 5.244 4.570 0.022 0.000 0.323 187 c C -1.000 173.127 174.090 0.061 0.000 1.276 187 c CA -0.502 55.905 56.329 0.129 0.000 1.543 187 c CB -0.109 42.500 42.510 0.164 0.000 2.211 187 c HN 0.658 nan 8.230 nan 0.000 0.493 188 I N 6.322 126.913 120.570 0.034 0.000 2.447 188 I HA 0.566 4.749 4.170 0.022 0.000 0.287 188 I C -0.205 175.891 176.117 -0.036 0.000 1.023 188 I CA -0.195 61.090 61.300 -0.025 0.000 1.083 188 I CB 1.157 39.148 38.000 -0.015 0.000 1.245 188 I HN 0.355 nan 8.210 nan 0.000 0.434 189 R N 3.354 123.789 120.500 -0.108 0.000 2.451 189 R HA 0.420 4.773 4.340 0.022 0.000 0.307 189 R C -0.636 175.595 176.300 -0.115 0.000 0.965 189 R CA -0.759 55.287 56.100 -0.091 0.000 0.865 189 R CB 2.013 32.248 30.300 -0.109 0.000 1.174 189 R HN 0.622 nan 8.270 nan 0.000 0.455 190 S N 4.654 120.318 115.700 -0.059 0.000 2.455 190 S HA 0.299 4.783 4.470 0.022 0.000 0.278 190 S C 0.230 174.806 174.600 -0.041 0.000 1.216 190 S CA -0.467 57.701 58.200 -0.053 0.000 1.055 190 S CB 0.110 63.293 63.200 -0.028 0.000 0.939 190 S HN 0.354 nan 8.310 nan 0.000 0.494 191 M N 7.058 126.623 119.600 -0.057 0.000 2.233 191 M HA 0.433 4.926 4.480 0.022 0.000 0.355 191 M C -1.993 174.294 176.300 -0.022 0.000 1.191 191 M CA -2.740 52.539 55.300 -0.035 0.000 1.101 191 M CB 0.647 33.212 32.600 -0.058 0.000 1.592 191 M HN 0.504 nan 8.290 nan 0.000 0.461 192 P HA 0.312 nan 4.420 nan 0.000 0.279 192 P C -0.184 177.110 177.300 -0.011 0.000 1.282 192 P CA -0.335 62.766 63.100 0.001 0.000 0.788 192 P CB 0.676 32.390 31.700 0.022 0.000 1.139 193 S N -2.078 113.618 115.700 -0.007 0.000 2.540 193 S HA 0.048 4.532 4.470 0.022 0.000 0.218 193 S C 0.362 174.958 174.600 -0.008 0.000 0.977 193 S CA 0.181 58.372 58.200 -0.015 0.000 0.918 193 S CB -0.417 62.775 63.200 -0.013 0.000 0.806 193 S HN 0.526 nan 8.310 nan 0.000 0.496 194 D N 2.069 122.475 120.400 0.009 0.000 2.313 194 D HA 0.269 4.923 4.640 0.022 0.000 0.239 194 D C -1.886 174.432 176.300 0.030 0.000 1.142 194 D CA -2.352 51.662 54.000 0.024 0.000 0.847 194 D CB 1.422 42.247 40.800 0.041 0.000 1.082 194 D HN -0.097 nan 8.370 nan 0.000 0.480 195 P HA -0.108 nan 4.420 nan 0.000 0.217 195 P C 0.157 177.553 177.300 0.161 0.000 1.148 195 P CA 1.008 64.140 63.100 0.052 0.000 0.828 195 P CB 0.313 32.042 31.700 0.049 0.000 0.783 196 D N -2.113 118.385 120.400 0.162 0.000 2.328 196 D HA 0.081 4.735 4.640 0.022 0.000 0.221 196 D C 1.503 177.957 176.300 0.256 0.000 1.072 196 D CA 0.346 54.490 54.000 0.241 0.000 0.850 196 D CB -0.035 40.860 40.800 0.158 0.000 0.922 196 D HN 0.184 nan 8.370 nan 0.000 0.516 197 R N -0.218 120.401 120.500 0.198 0.000 2.469 197 R HA 0.328 4.682 4.340 0.022 0.000 0.250 197 R C 0.633 177.052 176.300 0.198 0.000 0.909 197 R CA -0.037 56.185 56.100 0.203 0.000 1.050 197 R CB 0.906 31.276 30.300 0.116 0.000 1.256 197 R HN -0.097 nan 8.270 nan 0.000 0.550 198 A N 1.399 124.265 122.820 0.075 0.000 3.077 198 A HA 0.200 4.533 4.320 0.022 0.000 0.255 198 A C -1.005 176.522 177.584 -0.095 0.000 1.728 198 A CA 0.236 52.271 52.037 -0.003 0.000 1.383 198 A CB -0.669 18.301 19.000 -0.050 0.000 1.097 198 A HN 0.185 nan 8.150 nan 0.000 0.634 199 Y N 0.505 120.894 120.300 0.148 0.000 2.346 199 Y HA 0.485 5.048 4.550 0.022 0.000 0.332 199 Y C -0.047 175.929 175.900 0.127 0.000 0.985 199 Y CA -0.814 57.365 58.100 0.133 0.000 1.112 199 Y CB 1.911 40.400 38.460 0.048 0.000 1.170 199 Y HN 0.469 nan 8.280 nan 0.000 0.447 200 N N 1.119 120.000 118.700 0.301 0.000 2.371 200 N HA 0.240 4.994 4.740 0.022 0.000 0.280 200 N C -1.280 174.412 175.510 0.303 0.000 1.084 200 N CA -0.516 52.684 53.050 0.250 0.000 0.892 200 N CB 2.427 41.027 38.487 0.189 0.000 1.653 200 N HN 0.597 nan 8.380 nan 0.000 0.480 201 S N 0.366 116.210 115.700 0.240 0.000 2.610 201 S HA 0.501 4.984 4.470 0.022 0.000 0.273 201 S C -0.110 174.655 174.600 0.275 0.000 1.274 201 S CA -0.409 57.932 58.200 0.236 0.000 1.023 201 S CB 1.073 64.381 63.200 0.181 0.000 0.962 201 S HN 0.563 nan 8.310 nan 0.000 0.523 202 c N 3.979 122.768 118.600 0.315 0.000 2.364 202 c HA 0.676 5.259 4.570 0.022 0.000 0.324 202 c C -1.396 172.836 174.090 0.237 0.000 1.234 202 c CA -0.613 55.891 56.329 0.291 0.000 1.417 202 c CB -0.181 42.543 42.510 0.357 0.000 2.101 202 c HN 0.927 nan 8.230 nan 0.000 0.466 203 Y N 4.140 124.497 120.300 0.095 0.000 2.350 203 Y HA 0.681 5.243 4.550 0.020 0.000 0.338 203 Y C -0.037 175.901 175.900 0.064 0.000 0.961 203 Y CA 0.170 58.307 58.100 0.061 0.000 1.100 203 Y CB 1.565 40.057 38.460 0.053 0.000 1.179 203 Y HN 0.681 nan 8.280 nan 0.000 0.454 204 S N 3.691 119.213 115.700 -0.296 0.000 2.618 204 S HA 0.971 5.454 4.470 0.022 0.000 0.277 204 S C -1.578 172.564 174.600 -0.764 0.000 1.138 204 S CA 0.010 58.038 58.200 -0.285 0.000 0.844 204 S CB 1.384 64.568 63.200 -0.027 0.000 1.127 204 S HN 1.192 nan 8.310 nan 0.000 0.474 205 A N 0.516 122.853 122.820 -0.804 0.000 2.601 205 A HA 0.952 5.285 4.320 0.022 0.000 0.291 205 A C -0.240 176.956 177.584 -0.647 0.000 1.075 205 A CA -0.139 51.443 52.037 -0.757 0.000 0.671 205 A CB 0.927 19.832 19.000 -0.159 0.000 1.277 205 A HN 1.728 nan 8.150 nan 0.000 0.417 206 G N -1.347 107.239 108.800 -0.357 0.000 2.506 206 G HA2 0.615 4.588 3.960 0.022 0.000 0.292 206 G HA3 0.615 4.588 3.960 0.022 0.000 0.292 206 G C -1.913 172.775 174.900 -0.353 0.000 1.425 206 G CA -0.113 44.798 45.100 -0.316 0.000 0.788 206 G HN 1.356 nan 8.290 nan 0.000 0.490 207 V N 0.411 119.909 119.914 -0.693 0.000 2.435 207 V HA 0.819 4.953 4.120 0.022 0.000 0.290 207 V C -0.898 174.694 176.094 -0.836 0.000 1.030 207 V CA -0.311 61.708 62.300 -0.469 0.000 0.881 207 V CB 0.662 32.336 31.823 -0.249 0.000 0.983 207 V HN 0.558 nan 8.190 nan 0.000 0.445 208 F N 1.483 121.518 119.950 0.142 0.000 2.631 208 F HA 0.433 4.973 4.527 0.022 0.000 0.308 208 F C -0.203 175.704 175.800 0.179 0.000 1.097 208 F CA -0.903 57.192 58.000 0.159 0.000 0.952 208 F CB 1.588 40.689 39.000 0.169 0.000 1.307 208 F HN 0.504 nan 8.300 nan 0.000 0.450 209 H N 2.550 121.770 119.070 0.250 0.000 2.723 209 H HA 0.641 5.211 4.556 0.023 0.000 0.294 209 H C -1.245 174.110 175.328 0.044 0.000 1.079 209 H CA -0.173 55.931 56.048 0.093 0.000 1.411 209 H CB 0.542 30.297 29.762 -0.012 0.000 1.439 209 H HN 0.475 nan 8.280 nan 0.000 0.474 210 L N 5.773 127.045 121.223 0.080 0.000 2.322 210 L HA 0.337 4.691 4.340 0.022 0.000 0.281 210 L C -0.405 176.454 176.870 -0.018 0.000 1.014 210 L CA -0.830 54.061 54.840 0.085 0.000 0.815 210 L CB 1.584 43.690 42.059 0.077 0.000 1.247 210 L HN 0.752 nan 8.230 nan 0.000 0.421 211 H N 1.133 120.328 119.070 0.208 0.000 2.473 211 H HA 0.194 4.764 4.556 0.023 0.000 0.327 211 H C -0.282 175.099 175.328 0.089 0.000 1.105 211 H CA -0.552 55.602 56.048 0.177 0.000 1.280 211 H CB 1.198 31.062 29.762 0.170 0.000 1.450 211 H HN 0.509 nan 8.280 nan 0.000 0.492 212 Q N 1.723 121.653 119.800 0.217 0.000 2.658 212 Q HA -0.124 4.230 4.340 0.022 0.000 0.367 212 Q C 0.860 176.913 176.000 0.088 0.000 1.107 212 Q CA 1.345 57.234 55.803 0.144 0.000 1.128 212 Q CB -0.072 28.769 28.738 0.172 0.000 1.099 212 Q HN 1.081 nan 8.270 nan 0.000 0.418 213 G N 3.195 111.988 108.800 -0.011 0.000 2.199 213 G HA2 -0.221 3.752 3.960 0.022 0.000 0.254 213 G HA3 -0.221 3.752 3.960 0.022 0.000 0.254 213 G C -0.378 174.482 174.900 -0.068 0.000 0.982 213 G CA 0.128 45.195 45.100 -0.055 0.000 0.632 213 G HN 0.726 nan 8.290 nan 0.000 0.529 214 D N 0.005 120.379 120.400 -0.043 0.000 2.357 214 D HA 0.595 5.249 4.640 0.022 0.000 0.242 214 D C 0.633 176.858 176.300 -0.125 0.000 1.153 214 D CA 0.264 54.235 54.000 -0.049 0.000 0.918 214 D CB 1.218 42.021 40.800 0.006 0.000 1.181 214 D HN 0.298 nan 8.370 nan 0.000 0.435 215 I N 1.571 122.077 120.570 -0.106 0.000 2.545 215 I HA 0.217 4.400 4.170 0.022 0.000 0.292 215 I C -0.611 175.446 176.117 -0.100 0.000 1.040 215 I CA -0.785 60.440 61.300 -0.125 0.000 1.068 215 I CB 1.891 39.825 38.000 -0.109 0.000 1.251 215 I HN 0.023 nan 8.210 nan 0.000 0.424 216 I N 4.814 125.324 120.570 -0.100 0.000 2.359 216 I HA 0.384 4.568 4.170 0.022 0.000 0.294 216 I C 0.279 176.364 176.117 -0.054 0.000 0.987 216 I CA -0.332 60.925 61.300 -0.072 0.000 1.225 216 I CB 1.376 39.375 38.000 -0.001 0.000 1.366 216 I HN 0.534 nan 8.210 nan 0.000 0.466 217 T N 3.047 117.557 114.554 -0.074 0.000 2.893 217 T HA 0.740 5.104 4.350 0.022 0.000 0.291 217 T C -0.679 173.986 174.700 -0.059 0.000 1.028 217 T CA -0.687 61.392 62.100 -0.035 0.000 0.995 217 T CB 2.133 70.976 68.868 -0.042 0.000 1.051 217 T HN 0.182 nan 8.240 nan 0.000 0.470 218 V N 3.220 123.154 119.914 0.034 0.000 2.325 218 V HA 0.470 4.603 4.120 0.022 0.000 0.280 218 V C -0.236 175.895 176.094 0.061 0.000 1.016 218 V CA -0.752 61.571 62.300 0.037 0.000 0.818 218 V CB 0.968 32.893 31.823 0.170 0.000 1.019 218 V HN 0.874 nan 8.190 nan 0.000 0.434 219 K N 4.477 124.879 120.400 0.004 0.000 2.221 219 K HA 0.679 5.012 4.320 0.022 0.000 0.258 219 K C -1.183 175.436 176.600 0.032 0.000 0.944 219 K CA -0.848 55.445 56.287 0.011 0.000 0.823 219 K CB 2.519 35.011 32.500 -0.015 0.000 1.113 219 K HN 0.385 nan 8.250 nan 0.000 0.431 220 I N 4.396 124.999 120.570 0.054 0.000 2.304 220 I HA 0.184 4.367 4.170 0.022 0.000 0.291 220 I C -2.006 174.138 176.117 0.045 0.000 1.018 220 I CA -2.559 58.799 61.300 0.096 0.000 1.260 220 I CB 1.177 39.281 38.000 0.173 0.000 1.390 220 I HN 0.381 nan 8.210 nan 0.000 0.475 221 P HA 0.169 nan 4.420 nan 0.000 0.261 221 P C -0.586 176.709 177.300 -0.007 0.000 1.650 221 P CA 0.039 63.137 63.100 -0.004 0.000 0.846 221 P CB 0.007 31.696 31.700 -0.019 0.000 1.758 222 R N 0.038 120.541 120.500 0.005 0.000 2.740 222 R HA 0.719 5.072 4.340 0.022 0.000 0.273 222 R C -0.639 175.660 176.300 -0.000 0.000 0.998 222 R CA -0.801 55.297 56.100 -0.002 0.000 0.900 222 R CB 1.412 31.710 30.300 -0.002 0.000 1.223 222 R HN -0.042 nan 8.270 nan 0.000 0.466 223 A N 1.927 124.742 122.820 -0.009 0.000 2.354 223 A HA 0.328 4.662 4.320 0.022 0.000 0.269 223 A C -0.403 177.175 177.584 -0.011 0.000 1.109 223 A CA -0.338 51.692 52.037 -0.011 0.000 0.800 223 A CB 0.071 19.062 19.000 -0.015 0.000 1.045 223 A HN 0.868 nan 8.150 nan 0.000 0.489 224 N N -0.750 117.942 118.700 -0.013 0.000 2.688 224 N HA -0.177 4.576 4.740 0.022 0.000 0.258 224 N C 0.053 175.560 175.510 -0.006 0.000 1.016 224 N CA 1.037 54.079 53.050 -0.014 0.000 0.747 224 N CB -1.425 37.051 38.487 -0.018 0.000 0.895 224 N HN 1.116 nan 8.380 nan 0.000 0.543 225 A N 0.774 123.598 122.820 0.008 0.000 2.409 225 A HA 0.247 4.580 4.320 0.022 0.000 0.262 225 A C 0.700 178.305 177.584 0.036 0.000 1.113 225 A CA -0.240 51.822 52.037 0.042 0.000 0.790 225 A CB 0.554 19.608 19.000 0.090 0.000 1.046 225 A HN 0.244 nan 8.150 nan 0.000 0.496 226 K N 2.044 122.472 120.400 0.047 0.000 2.310 226 K HA 0.412 4.745 4.320 0.022 0.000 0.290 226 K C -0.907 175.732 176.600 0.065 0.000 1.077 226 K CA 0.008 56.319 56.287 0.040 0.000 0.922 226 K CB 0.129 32.635 32.500 0.010 0.000 1.057 226 K HN 0.600 nan 8.250 nan 0.000 0.479 227 L N -0.959 120.261 121.223 -0.005 0.000 2.479 227 L HA 0.536 4.890 4.340 0.022 0.000 0.255 227 L C -0.328 176.492 176.870 -0.083 0.000 1.026 227 L CA -0.894 53.888 54.840 -0.097 0.000 0.842 227 L CB 1.694 43.592 42.059 -0.268 0.000 1.444 227 L HN 0.203 nan 8.230 nan 0.000 0.409 228 S N 0.019 115.659 115.700 -0.099 0.000 2.537 228 S HA 0.590 5.073 4.470 0.022 0.000 0.275 228 S C 0.627 175.176 174.600 -0.084 0.000 1.272 228 S CA -0.562 57.604 58.200 -0.056 0.000 1.050 228 S CB 0.389 63.573 63.200 -0.026 0.000 0.961 228 S HN 0.692 nan 8.310 nan 0.000 0.496 229 L N 3.450 124.629 121.223 -0.073 0.000 2.592 229 L HA 0.220 4.573 4.340 0.022 0.000 0.227 229 L C 1.185 178.012 176.870 -0.071 0.000 1.127 229 L CA -0.102 54.688 54.840 -0.083 0.000 0.884 229 L CB -0.015 41.998 42.059 -0.076 0.000 1.065 229 L HN 0.536 nan 8.230 nan 0.000 0.457 230 S N 1.620 117.265 115.700 -0.092 0.000 2.498 230 S HA 0.121 4.604 4.470 0.022 0.000 0.281 230 S C -1.064 173.444 174.600 -0.153 0.000 1.265 230 S CA -1.250 56.834 58.200 -0.194 0.000 1.071 230 S CB 0.732 63.752 63.200 -0.300 0.000 0.894 230 S HN 0.054 nan 8.310 nan 0.000 0.491 231 P HA -0.086 nan 4.420 nan 0.000 0.228 231 P C 0.097 177.507 177.300 0.183 0.000 1.151 231 P CA 1.155 64.297 63.100 0.070 0.000 0.770 231 P CB -0.328 31.430 31.700 0.097 0.000 0.786 232 H N -3.794 115.399 119.070 0.204 0.000 2.592 232 H HA 0.517 5.080 4.556 0.012 0.000 0.279 232 H C 1.635 177.141 175.328 0.296 0.000 1.089 232 H CA 0.119 56.294 56.048 0.211 0.000 1.150 232 H CB -0.453 29.369 29.762 0.099 0.000 1.575 232 H HN -0.013 nan 8.280 nan 0.000 0.547 233 G N 0.027 108.951 108.800 0.207 0.000 2.662 233 G HA2 0.087 4.060 3.960 0.022 0.000 0.207 233 G HA3 0.087 4.060 3.960 0.022 0.000 0.207 233 G C 0.220 175.241 174.900 0.203 0.000 1.154 233 G CA 0.167 45.387 45.100 0.200 0.000 0.837 233 G HN 0.344 nan 8.290 nan 0.000 0.580 234 T N 1.287 115.952 114.554 0.184 0.000 2.809 234 T HA 0.610 4.973 4.350 0.022 0.000 0.284 234 T C -1.220 173.679 174.700 0.331 0.000 0.992 234 T CA -0.364 61.791 62.100 0.093 0.000 0.957 234 T CB 1.250 70.118 68.868 -0.001 0.000 0.942 234 T HN 0.318 nan 8.240 nan 0.000 0.439 235 F N 1.773 121.866 119.950 0.238 0.000 2.745 235 F HA 0.909 5.446 4.527 0.017 0.000 0.316 235 F C -2.049 173.663 175.800 -0.148 0.000 1.155 235 F CA -1.688 56.396 58.000 0.141 0.000 0.937 235 F CB 1.278 40.328 39.000 0.084 0.000 1.361 235 F HN 0.427 nan 8.300 nan 0.000 0.472 236 L N 1.130 122.146 121.223 -0.344 0.000 2.493 236 L HA 0.956 5.309 4.340 0.022 0.000 0.265 236 L C -0.812 175.617 176.870 -0.735 0.000 0.954 236 L CA -0.103 54.284 54.840 -0.755 0.000 0.844 236 L CB 1.999 43.213 42.059 -1.409 0.000 1.302 236 L HN 1.163 nan 8.230 nan 0.000 0.405 237 G N 2.555 110.624 108.800 -1.218 0.000 2.690 237 G HA2 0.735 4.709 3.960 0.022 0.000 0.291 237 G HA3 0.735 4.709 3.960 0.022 0.000 0.291 237 G C -2.059 172.217 174.900 -1.040 0.000 1.403 237 G CA -0.480 43.981 45.100 -1.065 0.000 0.864 237 G HN 0.339 nan 8.290 nan 0.000 0.480 238 F N -0.524 119.341 119.950 -0.141 0.000 2.578 238 F HA 0.657 5.196 4.527 0.021 0.000 0.311 238 F C -0.211 175.731 175.800 0.237 0.000 1.094 238 F CA -0.900 57.139 58.000 0.063 0.000 0.923 238 F CB 2.910 41.909 39.000 -0.000 0.000 1.230 238 F HN 0.308 nan 8.300 nan 0.000 0.450 239 V N 2.343 122.530 119.914 0.456 0.000 2.577 239 V HA 0.348 4.482 4.120 0.022 0.000 0.303 239 V C -0.511 175.769 176.094 0.309 0.000 1.042 239 V CA -1.257 61.238 62.300 0.325 0.000 0.872 239 V CB 1.950 33.869 31.823 0.161 0.000 0.998 239 V HN 0.665 nan 8.190 nan 0.000 0.423 240 K N 4.899 125.437 120.400 0.230 0.000 2.312 240 K HA 0.599 4.933 4.320 0.022 0.000 0.287 240 K C -0.793 175.839 176.600 0.052 0.000 1.062 240 K CA -0.296 55.922 56.287 -0.114 0.000 0.934 240 K CB 0.562 32.950 32.500 -0.187 0.000 1.027 240 K HN 0.585 nan 8.250 nan 0.000 0.478 241 L N 0.000 121.191 121.223 -0.054 0.000 2.949 241 L HA 0.000 4.353 4.340 0.022 0.000 0.249 241 L CA 0.000 54.881 54.840 0.068 0.000 0.813 241 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502