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 1u5y_1_A 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 0.000 176.677 176.600 0.128 0.000 0.988 105 K CA 0.000 56.356 56.287 0.115 0.000 0.838 105 K CB 0.000 32.551 32.500 0.084 0.000 1.064 106 H N 0.717 119.793 119.070 0.011 0.000 3.064 106 H HA 0.022 4.591 4.556 0.022 0.000 0.329 106 H C 0.466 175.813 175.328 0.031 0.000 1.020 106 H CA 0.592 56.644 56.048 0.008 0.000 1.402 106 H CB 1.017 30.786 29.762 0.011 0.000 1.379 106 H HN 0.583 nan 8.280 nan 0.000 0.594 107 S N 2.750 118.527 115.700 0.128 0.000 2.549 107 S HA 0.284 4.767 4.470 0.022 0.000 0.283 107 S C -0.044 174.672 174.600 0.193 0.000 1.320 107 S CA -0.576 57.708 58.200 0.140 0.000 1.058 107 S CB 0.372 63.650 63.200 0.131 0.000 0.882 107 S HN 0.489 nan 8.310 nan 0.000 0.498 108 V N 3.933 123.955 119.914 0.180 0.000 3.087 108 V HA 0.919 5.052 4.120 0.022 0.000 0.306 108 V C -1.910 174.297 176.094 0.188 0.000 1.187 108 V CA -0.965 61.463 62.300 0.213 0.000 0.999 108 V CB 1.949 33.890 31.823 0.197 0.000 1.049 108 V HN 0.960 nan 8.190 nan 0.000 0.431 109 L N 3.444 124.807 121.223 0.233 0.000 2.505 109 L HA 0.715 5.068 4.340 0.022 0.000 0.266 109 L C -1.307 175.714 176.870 0.251 0.000 0.954 109 L CA -0.100 54.857 54.840 0.196 0.000 0.852 109 L CB 1.958 44.074 42.059 0.095 0.000 1.282 109 L HN 1.107 nan 8.230 nan 0.000 0.403 110 H N 4.147 123.288 119.070 0.119 0.000 2.547 110 H HA 0.813 5.381 4.556 0.020 0.000 0.342 110 H C -1.634 173.748 175.328 0.089 0.000 1.048 110 H CA -0.414 55.698 56.048 0.106 0.000 1.204 110 H CB 1.301 31.145 29.762 0.137 0.000 1.493 110 H HN 0.600 nan 8.280 nan 0.000 0.511 111 L N 5.600 126.689 121.223 -0.223 0.000 2.354 111 L HA 0.663 5.017 4.340 0.022 0.000 0.269 111 L C -0.645 176.299 176.870 0.122 0.000 1.005 111 L CA -1.271 53.549 54.840 -0.033 0.000 0.819 111 L CB 1.986 43.931 42.059 -0.191 0.000 1.311 111 L HN 0.504 nan 8.230 nan 0.000 0.423 112 V N -0.401 119.761 119.914 0.413 0.000 3.102 112 V HA 0.731 4.865 4.120 0.022 0.000 0.312 112 V C -2.817 173.526 176.094 0.415 0.000 1.135 112 V CA -2.717 59.877 62.300 0.489 0.000 1.022 112 V CB 1.915 33.934 31.823 0.325 0.000 1.056 112 V HN 0.472 nan 8.190 nan 0.000 0.436 113 P HA 0.280 nan 4.420 nan 0.000 0.271 113 P C 0.327 177.586 177.300 -0.069 0.000 1.218 113 P CA 0.122 63.118 63.100 -0.173 0.000 0.780 113 P CB 1.583 33.131 31.700 -0.254 0.000 0.901 114 V N 1.766 121.615 119.914 -0.110 0.000 2.690 114 V HA 0.173 4.307 4.120 0.022 0.000 0.240 114 V C -0.100 175.935 176.094 -0.098 0.000 1.078 114 V CA 1.463 63.725 62.300 -0.063 0.000 1.102 114 V CB -0.238 31.570 31.823 -0.026 0.000 0.800 114 V HN 0.815 nan 8.190 nan 0.000 0.479 115 N N -0.793 117.816 118.700 -0.152 0.000 3.020 115 N HA 0.452 5.205 4.740 0.022 0.000 0.248 115 N C -1.303 174.085 175.510 -0.203 0.000 1.480 115 N CA -0.659 52.303 53.050 -0.147 0.000 0.874 115 N CB 1.009 39.439 38.487 -0.096 0.000 1.433 115 N HN 0.225 nan 8.380 nan 0.000 0.530 116 I N -0.540 119.931 120.570 -0.166 0.000 2.493 116 I HA 0.664 4.847 4.170 0.022 0.000 0.298 116 I C -0.257 175.787 176.117 -0.121 0.000 0.998 116 I CA -0.828 60.368 61.300 -0.172 0.000 1.137 116 I CB 1.970 39.879 38.000 -0.153 0.000 1.310 116 I HN 0.695 nan 8.210 nan 0.000 0.445 117 T N 0.576 115.061 114.554 -0.115 0.000 2.907 117 T HA 0.668 5.032 4.350 0.022 0.000 0.292 117 T C -0.379 174.284 174.700 -0.063 0.000 1.043 117 T CA -0.925 61.127 62.100 -0.079 0.000 1.003 117 T CB 1.853 70.677 68.868 -0.074 0.000 1.084 117 T HN 0.491 nan 8.240 nan 0.000 0.483 118 S N 0.549 116.222 115.700 -0.046 0.000 2.536 118 S HA 0.598 5.082 4.470 0.022 0.000 0.246 118 S C 0.016 174.600 174.600 -0.027 0.000 1.077 118 S CA -0.791 57.388 58.200 -0.034 0.000 1.091 118 S CB 0.363 63.545 63.200 -0.030 0.000 1.148 118 S HN 1.116 nan 8.310 nan 0.000 0.447 119 K N 1.214 121.600 120.400 -0.024 0.000 2.336 119 K HA 0.721 5.054 4.320 0.022 0.000 0.262 119 K C 1.539 178.130 176.600 -0.016 0.000 0.992 119 K CA 0.478 56.753 56.287 -0.020 0.000 0.927 119 K CB -0.452 32.037 32.500 -0.018 0.000 0.956 119 K HN 0.922 nan 8.250 nan 0.000 0.495 120 A N 1.135 123.947 122.820 -0.014 0.000 1.885 120 A HA -0.183 4.150 4.320 0.022 0.000 0.215 120 A C 1.256 178.834 177.584 -0.010 0.000 1.255 120 A CA 2.199 54.229 52.037 -0.012 0.000 0.692 120 A CB -0.445 18.549 19.000 -0.010 0.000 0.842 120 A HN 0.849 nan 8.150 nan 0.000 0.465 121 D N -0.485 119.909 120.400 -0.009 0.000 2.491 121 D HA 0.303 4.957 4.640 0.022 0.000 0.228 121 D C -0.020 176.275 176.300 -0.008 0.000 1.183 121 D CA 0.129 54.125 54.000 -0.008 0.000 0.827 121 D CB 0.226 41.022 40.800 -0.007 0.000 0.989 121 D HN 0.198 nan 8.370 nan 0.000 0.494 122 S N -0.088 115.606 115.700 -0.010 0.000 2.693 122 S HA 0.178 4.661 4.470 0.022 0.000 0.276 122 S C 0.154 174.749 174.600 -0.009 0.000 1.192 122 S CA -0.455 57.738 58.200 -0.011 0.000 0.994 122 S CB 1.164 64.356 63.200 -0.013 0.000 1.012 122 S HN 0.001 nan 8.310 nan 0.000 0.550 123 D N 1.857 122.253 120.400 -0.008 0.000 3.008 123 D HA 0.323 4.976 4.640 0.022 0.000 0.312 123 D C -1.239 175.058 176.300 -0.005 0.000 1.361 123 D CA 0.161 54.159 54.000 -0.005 0.000 0.858 123 D CB 0.709 41.507 40.800 -0.002 0.000 1.098 123 D HN 0.129 nan 8.370 nan 0.000 0.482 124 V N 0.196 120.105 119.914 -0.009 0.000 2.709 124 V HA 0.435 4.568 4.120 0.022 0.000 0.308 124 V C 0.190 176.275 176.094 -0.015 0.000 1.062 124 V CA -0.520 61.774 62.300 -0.011 0.000 0.901 124 V CB 2.507 34.321 31.823 -0.016 0.000 1.003 124 V HN -0.018 nan 8.190 nan 0.000 0.425 125 T N 3.964 118.510 114.554 -0.014 0.000 2.824 125 T HA 0.619 4.983 4.350 0.022 0.000 0.282 125 T C -0.644 174.029 174.700 -0.045 0.000 0.993 125 T CA -0.472 61.609 62.100 -0.030 0.000 0.967 125 T CB 1.680 70.535 68.868 -0.022 0.000 0.960 125 T HN 0.780 nan 8.240 nan 0.000 0.441 126 E N 0.977 121.132 120.200 -0.075 0.000 2.393 126 E HA 0.722 5.086 4.350 0.022 0.000 0.265 126 E C -1.122 175.358 176.600 -0.200 0.000 0.941 126 E CA -1.000 55.343 56.400 -0.096 0.000 0.801 126 E CB 2.024 31.687 29.700 -0.061 0.000 1.313 126 E HN 0.236 nan 8.360 nan 0.000 0.435 127 V N 1.877 121.596 119.914 -0.325 0.000 2.513 127 V HA 0.290 4.423 4.120 0.022 0.000 0.299 127 V C -0.314 175.365 176.094 -0.692 0.000 1.035 127 V CA -0.798 61.109 62.300 -0.656 0.000 0.889 127 V CB 1.584 32.684 31.823 -1.203 0.000 0.988 127 V HN 0.624 nan 8.190 nan 0.000 0.440 128 M N 4.035 123.335 119.600 -0.500 0.000 2.108 128 M HA 0.278 4.772 4.480 0.022 0.000 0.347 128 M C -0.776 175.326 176.300 -0.330 0.000 1.326 128 M CA 0.044 55.164 55.300 -0.300 0.000 1.126 128 M CB 0.302 32.807 32.600 -0.159 0.000 1.606 128 M HN 0.633 nan 8.290 nan 0.000 0.462 129 W N 3.320 124.611 121.300 -0.016 0.000 2.375 129 W HA 0.418 5.092 4.660 0.023 0.000 0.336 129 W C 0.235 176.759 176.519 0.009 0.000 1.160 129 W CA -0.495 56.847 57.345 -0.004 0.000 1.266 129 W CB 0.683 30.141 29.460 -0.004 0.000 1.195 129 W HN 0.461 nan 8.180 nan 0.000 0.599 130 Q N 2.410 122.397 119.800 0.312 0.000 2.356 130 Q HA 0.499 4.853 4.340 0.022 0.000 0.270 130 Q C -2.726 173.391 176.000 0.195 0.000 1.058 130 Q CA -2.503 53.418 55.803 0.197 0.000 0.802 130 Q CB 2.451 31.270 28.738 0.135 0.000 1.303 130 Q HN 0.108 nan 8.270 nan 0.000 0.444 131 P HA -0.014 nan 4.420 nan 0.000 0.276 131 P C 0.438 177.822 177.300 0.141 0.000 1.243 131 P CA -0.320 62.859 63.100 0.132 0.000 0.768 131 P CB 1.462 33.220 31.700 0.097 0.000 0.856 132 V N 1.257 121.276 119.914 0.175 0.000 3.645 132 V HA 0.336 4.470 4.120 0.022 0.000 0.275 132 V C 0.345 176.513 176.094 0.123 0.000 1.356 132 V CA 0.242 62.634 62.300 0.153 0.000 1.051 132 V CB -0.049 31.881 31.823 0.180 0.000 0.828 132 V HN 0.319 nan 8.190 nan 0.000 0.441 133 L N 1.217 122.526 121.223 0.144 0.000 2.464 133 L HA 0.768 5.121 4.340 0.022 0.000 0.266 133 L C -0.875 176.067 176.870 0.121 0.000 0.965 133 L CA -0.707 54.201 54.840 0.112 0.000 0.833 133 L CB 2.094 44.211 42.059 0.096 0.000 1.296 133 L HN 0.350 nan 8.230 nan 0.000 0.405 134 R N 3.969 124.525 120.500 0.094 0.000 2.522 134 R HA 0.628 4.982 4.340 0.022 0.000 0.283 134 R C -1.619 174.728 176.300 0.079 0.000 1.074 134 R CA -0.725 55.429 56.100 0.090 0.000 0.925 134 R CB 1.634 31.979 30.300 0.076 0.000 1.205 134 R HN 0.817 nan 8.270 nan 0.000 0.436 135 R N 2.643 123.196 120.500 0.087 0.000 2.686 135 R HA 0.606 4.959 4.340 0.022 0.000 0.286 135 R C -0.570 175.781 176.300 0.084 0.000 0.969 135 R CA 0.436 56.583 56.100 0.078 0.000 0.898 135 R CB 1.903 32.252 30.300 0.081 0.000 1.183 135 R HN 0.898 nan 8.270 nan 0.000 0.456 136 G N 2.310 111.152 108.800 0.070 0.000 2.796 136 G HA2 -0.267 3.707 3.960 0.022 0.000 0.226 136 G HA3 -0.267 3.707 3.960 0.022 0.000 0.226 136 G C -0.210 174.735 174.900 0.075 0.000 1.381 136 G CA 0.075 45.217 45.100 0.069 0.000 0.867 136 G HN 0.596 nan 8.290 nan 0.000 0.552 137 R N 0.508 121.058 120.500 0.083 0.000 2.549 137 R HA 0.198 4.551 4.340 0.022 0.000 0.361 137 R C 2.008 178.409 176.300 0.169 0.000 0.969 137 R CA 1.279 57.439 56.100 0.099 0.000 1.158 137 R CB -0.202 30.132 30.300 0.056 0.000 1.456 137 R HN 1.070 nan 8.270 nan 0.000 0.540 138 G N 0.856 109.754 108.800 0.163 0.000 2.559 138 G HA2 0.056 4.029 3.960 0.022 0.000 0.216 138 G HA3 0.056 4.029 3.960 0.022 0.000 0.216 138 G C 0.417 175.389 174.900 0.120 0.000 1.126 138 G CA 0.428 45.652 45.100 0.207 0.000 0.778 138 G HN 0.148 nan 8.290 nan 0.000 0.543 139 L N -1.064 120.186 121.223 0.044 0.000 2.409 139 L HA 0.614 4.967 4.340 0.022 0.000 0.262 139 L C -0.863 175.947 176.870 -0.100 0.000 0.992 139 L CA -0.785 53.933 54.840 -0.203 0.000 0.817 139 L CB 2.953 44.781 42.059 -0.384 0.000 1.350 139 L HN -0.033 nan 8.230 nan 0.000 0.411 140 E N 1.527 121.605 120.200 -0.203 0.000 2.287 140 E HA 0.603 4.966 4.350 0.022 0.000 0.274 140 E C -1.336 175.199 176.600 -0.108 0.000 0.896 140 E CA -0.683 55.694 56.400 -0.039 0.000 0.788 140 E CB 2.021 31.858 29.700 0.229 0.000 1.244 140 E HN 0.694 nan 8.360 nan 0.000 0.408 141 A N 4.052 126.841 122.820 -0.051 0.000 2.450 141 A HA 0.223 4.556 4.320 0.022 0.000 0.255 141 A C -0.060 177.543 177.584 0.032 0.000 1.096 141 A CA 0.053 52.082 52.037 -0.012 0.000 0.778 141 A CB 0.624 19.656 19.000 0.053 0.000 1.031 141 A HN 0.657 nan 8.150 nan 0.000 0.494 142 Q N 2.012 121.831 119.800 0.032 0.000 3.300 142 Q HA 0.420 4.773 4.340 0.022 0.000 0.271 142 Q C 0.705 176.736 176.000 0.052 0.000 0.926 142 Q CA 0.426 56.255 55.803 0.043 0.000 0.788 142 Q CB 0.713 29.466 28.738 0.026 0.000 1.385 142 Q HN 1.609 nan 8.270 nan 0.000 0.424 143 G N 2.378 111.221 108.800 0.071 0.000 2.536 143 G HA2 -0.381 3.592 3.960 0.022 0.000 0.277 143 G HA3 -0.381 3.592 3.960 0.022 0.000 0.277 143 G C 0.262 175.219 174.900 0.094 0.000 1.155 143 G CA 0.438 45.573 45.100 0.059 0.000 0.960 143 G HN 0.662 nan 8.290 nan 0.000 0.544 144 D N 1.083 121.515 120.400 0.054 0.000 2.349 144 D HA 0.316 4.970 4.640 0.022 0.000 0.224 144 D C 1.214 177.616 176.300 0.170 0.000 1.029 144 D CA 1.049 55.092 54.000 0.072 0.000 0.879 144 D CB -0.297 40.491 40.800 -0.019 0.000 0.906 144 D HN 1.125 nan 8.370 nan 0.000 0.528 145 I N -3.581 117.063 120.570 0.123 0.000 3.067 145 I HA 0.677 4.861 4.170 0.022 0.000 0.312 145 I C -0.973 175.147 176.117 0.005 0.000 1.073 145 I CA -1.576 59.759 61.300 0.058 0.000 1.016 145 I CB 2.467 40.459 38.000 -0.014 0.000 1.227 145 I HN -0.309 nan 8.210 nan 0.000 0.456 146 V N 2.626 122.481 119.914 -0.099 0.000 2.483 146 V HA 0.514 4.647 4.120 0.022 0.000 0.297 146 V C -0.087 175.796 176.094 -0.352 0.000 1.027 146 V CA -0.563 61.597 62.300 -0.233 0.000 0.855 146 V CB 1.445 33.069 31.823 -0.332 0.000 0.995 146 V HN 0.653 nan 8.190 nan 0.000 0.424 147 R N 2.579 122.821 120.500 -0.431 0.000 2.357 147 R HA 0.627 4.981 4.340 0.022 0.000 0.296 147 R C -0.952 174.809 176.300 -0.898 0.000 1.052 147 R CA -0.432 55.261 56.100 -0.678 0.000 0.988 147 R CB 1.843 31.653 30.300 -0.817 0.000 1.025 147 R HN 0.528 nan 8.270 nan 0.000 0.469 148 V N 3.285 122.686 119.914 -0.855 0.000 2.427 148 V HA 0.185 4.318 4.120 0.022 0.000 0.286 148 V C -0.001 175.705 176.094 -0.646 0.000 1.034 148 V CA -0.328 61.565 62.300 -0.679 0.000 0.893 148 V CB 1.470 33.007 31.823 -0.476 0.000 0.982 148 V HN 0.919 nan 8.190 nan 0.000 0.452 149 W N 0.677 121.927 121.300 -0.083 0.000 2.873 149 W HA 0.289 4.961 4.660 0.021 0.000 0.282 149 W C 0.360 176.883 176.519 0.007 0.000 1.118 149 W CA -0.335 56.992 57.345 -0.031 0.000 1.480 149 W CB 0.816 30.258 29.460 -0.030 0.000 0.954 149 W HN 0.485 nan 8.180 nan 0.000 0.591 150 D N 0.374 120.916 120.400 0.236 0.000 2.440 150 D HA 0.199 4.853 4.640 0.022 0.000 0.239 150 D C -0.195 176.215 176.300 0.183 0.000 1.084 150 D CA -0.108 54.010 54.000 0.197 0.000 0.843 150 D CB 1.183 42.099 40.800 0.194 0.000 1.097 150 D HN -0.349 nan 8.370 nan 0.000 0.531 151 T N 1.993 116.614 114.554 0.111 0.000 2.928 151 T HA 0.569 4.932 4.350 0.022 0.000 0.305 151 T C 0.509 175.205 174.700 -0.007 0.000 1.035 151 T CA 0.500 62.615 62.100 0.024 0.000 1.145 151 T CB 0.791 69.689 68.868 0.051 0.000 0.963 151 T HN 0.614 nan 8.240 nan 0.000 0.545 152 G N 1.770 110.484 108.800 -0.143 0.000 2.345 152 G HA2 0.316 4.289 3.960 0.022 0.000 0.285 152 G HA3 0.316 4.289 3.960 0.022 0.000 0.285 152 G C -1.697 173.152 174.900 -0.085 0.000 1.297 152 G CA -1.079 43.941 45.100 -0.133 0.000 0.875 152 G HN 0.707 nan 8.290 nan 0.000 0.506 153 I N 0.588 121.109 120.570 -0.080 0.000 2.359 153 I HA 0.543 4.727 4.170 0.022 0.000 0.294 153 I C -0.994 175.070 176.117 -0.088 0.000 0.987 153 I CA -0.620 60.710 61.300 0.051 0.000 1.225 153 I CB 1.444 39.488 38.000 0.072 0.000 1.366 153 I HN 0.439 nan 8.210 nan 0.000 0.466 154 Y N 5.425 125.792 120.300 0.111 0.000 2.442 154 Y HA 0.378 4.942 4.550 0.022 0.000 0.344 154 Y C -0.366 175.632 175.900 0.164 0.000 0.976 154 Y CA -1.020 57.174 58.100 0.157 0.000 1.040 154 Y CB 2.055 40.641 38.460 0.210 0.000 1.228 154 Y HN 0.361 nan 8.280 nan 0.000 0.451 155 L N 5.082 126.480 121.223 0.292 0.000 2.360 155 L HA 0.461 4.814 4.340 0.022 0.000 0.276 155 L C -1.308 175.696 176.870 0.223 0.000 1.121 155 L CA -0.287 54.690 54.840 0.228 0.000 0.845 155 L CB 0.402 42.578 42.059 0.195 0.000 1.143 155 L HN 0.553 nan 8.230 nan 0.000 0.452 156 L N 7.512 128.834 121.223 0.166 0.000 2.376 156 L HA 0.559 4.912 4.340 0.022 0.000 0.275 156 L C -1.371 175.486 176.870 -0.022 0.000 0.987 156 L CA -0.513 54.270 54.840 -0.094 0.000 0.828 156 L CB 1.244 43.317 42.059 0.025 0.000 1.249 156 L HN 0.635 nan 8.230 nan 0.000 0.409 157 Y N 1.950 122.144 120.300 -0.177 0.000 2.499 157 Y HA 0.858 5.420 4.550 0.021 0.000 0.347 157 Y C -0.587 175.192 175.900 -0.201 0.000 0.987 157 Y CA -1.113 56.876 58.100 -0.185 0.000 1.044 157 Y CB 1.906 40.329 38.460 -0.062 0.000 1.245 157 Y HN 0.634 nan 8.280 nan 0.000 0.461 158 S N 2.573 118.207 115.700 -0.110 0.000 2.614 158 S HA 0.406 4.889 4.470 0.022 0.000 0.288 158 S C -1.648 172.785 174.600 -0.279 0.000 1.137 158 S CA -0.568 57.538 58.200 -0.157 0.000 0.992 158 S CB 1.502 64.668 63.200 -0.055 0.000 1.026 158 S HN 0.890 nan 8.310 nan 0.000 0.486 159 Q N 3.586 123.149 119.800 -0.396 0.000 2.353 159 Q HA 0.751 5.104 4.340 0.022 0.000 0.268 159 Q C -1.813 173.986 176.000 -0.334 0.000 1.045 159 Q CA -0.716 54.845 55.803 -0.403 0.000 0.811 159 Q CB 1.836 30.115 28.738 -0.765 0.000 1.305 159 Q HN 0.564 nan 8.270 nan 0.000 0.447 160 V N 3.984 123.769 119.914 -0.215 0.000 2.656 160 V HA 0.431 4.564 4.120 0.022 0.000 0.307 160 V C -1.021 174.789 176.094 -0.472 0.000 1.051 160 V CA -0.923 61.138 62.300 -0.398 0.000 0.893 160 V CB 1.663 33.139 31.823 -0.578 0.000 0.999 160 V HN 0.741 nan 8.190 nan 0.000 0.426 161 L N 5.287 126.206 121.223 -0.507 0.000 2.262 161 L HA 0.655 5.008 4.340 0.022 0.000 0.288 161 L C -1.040 175.453 176.870 -0.630 0.000 1.035 161 L CA 0.263 54.875 54.840 -0.380 0.000 0.820 161 L CB 0.347 42.271 42.059 -0.225 0.000 1.204 161 L HN 0.433 nan 8.230 nan 0.000 0.424 162 F N 4.187 123.980 119.950 -0.263 0.000 2.422 162 F HA 0.418 4.960 4.527 0.026 0.000 0.333 162 F C 0.948 176.542 175.800 -0.343 0.000 1.095 162 F CA -0.284 57.555 58.000 -0.268 0.000 1.038 162 F CB 1.108 40.039 39.000 -0.115 0.000 1.156 162 F HN 0.484 nan 8.300 nan 0.000 0.483 163 H N 0.160 119.250 119.070 0.034 0.000 2.674 163 H HA 0.210 4.778 4.556 0.020 0.000 0.274 163 H C -0.710 174.584 175.328 -0.057 0.000 1.121 163 H CA -0.491 55.488 56.048 -0.116 0.000 1.132 163 H CB -0.257 29.360 29.762 -0.242 0.000 1.606 163 H HN 0.580 nan 8.280 nan 0.000 0.558 164 D N -0.257 120.209 120.400 0.109 0.000 2.344 164 D HA 0.250 4.903 4.640 0.022 0.000 0.244 164 D C 1.596 177.892 176.300 -0.006 0.000 1.134 164 D CA 0.036 54.061 54.000 0.042 0.000 0.930 164 D CB 1.725 42.548 40.800 0.039 0.000 1.175 164 D HN 0.117 nan 8.370 nan 0.000 0.437 165 V N 0.222 120.107 119.914 -0.049 0.000 3.590 165 V HA 0.057 4.190 4.120 0.022 0.000 0.265 165 V C 1.078 177.062 176.094 -0.183 0.000 1.239 165 V CA 0.578 62.822 62.300 -0.093 0.000 1.117 165 V CB -0.763 31.004 31.823 -0.094 0.000 0.818 165 V HN 0.577 nan 8.190 nan 0.000 0.451 166 T N -1.850 112.596 114.554 -0.180 0.000 2.901 166 T HA 0.323 4.686 4.350 0.022 0.000 0.301 166 T C 0.858 175.430 174.700 -0.213 0.000 1.012 166 T CA -0.115 61.819 62.100 -0.278 0.000 1.135 166 T CB 0.465 69.271 68.868 -0.103 0.000 0.936 166 T HN 0.400 nan 8.240 nan 0.000 0.539 167 F N 1.327 121.257 119.950 -0.033 0.000 2.115 167 F HA -0.278 4.263 4.527 0.024 0.000 0.279 167 F C 1.797 177.563 175.800 -0.058 0.000 1.092 167 F CA 2.054 60.032 58.000 -0.037 0.000 1.346 167 F CB -1.540 37.441 39.000 -0.031 0.000 0.919 167 F HN 0.872 nan 8.300 nan 0.000 0.505 168 T N -2.979 111.646 114.554 0.118 0.000 2.916 168 T HA 0.664 5.027 4.350 0.022 0.000 0.305 168 T C -0.635 173.988 174.700 -0.129 0.000 1.119 168 T CA -1.218 60.870 62.100 -0.020 0.000 1.008 168 T CB 2.443 71.309 68.868 -0.004 0.000 1.129 168 T HN 0.003 nan 8.240 nan 0.000 0.480 169 M N 0.979 120.395 119.600 -0.308 0.000 2.755 169 M HA 0.918 5.411 4.480 0.022 0.000 0.298 169 M C 0.287 176.221 176.300 -0.611 0.000 1.251 169 M CA -0.347 54.612 55.300 -0.568 0.000 0.817 169 M CB 1.804 33.751 32.600 -1.089 0.000 1.760 169 M HN 1.410 nan 8.290 nan 0.000 0.473 170 G N 1.390 109.822 108.800 -0.612 0.000 2.368 170 G HA2 0.350 4.323 3.960 0.022 0.000 0.303 170 G HA3 0.350 4.323 3.960 0.022 0.000 0.303 170 G C -1.904 173.041 174.900 0.075 0.000 1.590 170 G CA -0.747 44.241 45.100 -0.187 0.000 0.938 170 G HN 0.741 nan 8.290 nan 0.000 0.675 171 Q N 0.102 120.010 119.800 0.181 0.000 2.248 171 Q HA 0.774 5.127 4.340 0.022 0.000 0.263 171 Q C -1.088 174.909 176.000 -0.005 0.000 1.007 171 Q CA -0.969 54.905 55.803 0.118 0.000 0.877 171 Q CB 2.393 31.208 28.738 0.129 0.000 1.315 171 Q HN 0.748 nan 8.270 nan 0.000 0.454 172 V N 1.471 121.343 119.914 -0.070 0.000 2.444 172 V HA 0.344 4.477 4.120 0.022 0.000 0.294 172 V C -0.379 175.553 176.094 -0.271 0.000 1.022 172 V CA -0.869 61.336 62.300 -0.159 0.000 0.850 172 V CB 1.706 33.465 31.823 -0.107 0.000 0.992 172 V HN 0.635 nan 8.190 nan 0.000 0.426 173 V N 4.566 124.170 119.914 -0.516 0.000 2.370 173 V HA 0.670 4.804 4.120 0.022 0.000 0.279 173 V C 0.155 175.944 176.094 -0.509 0.000 1.029 173 V CA -0.078 61.850 62.300 -0.620 0.000 0.870 173 V CB 1.499 32.620 31.823 -1.169 0.000 0.984 173 V HN 1.022 nan 8.190 nan 0.000 0.451 174 S N 4.446 119.946 115.700 -0.333 0.000 2.595 174 S HA 0.762 5.245 4.470 0.022 0.000 0.281 174 S C -0.691 173.785 174.600 -0.208 0.000 1.117 174 S CA -1.055 56.993 58.200 -0.254 0.000 0.873 174 S CB 2.294 65.393 63.200 -0.168 0.000 1.108 174 S HN 0.762 nan 8.310 nan 0.000 0.477 175 R N 0.876 121.273 120.500 -0.172 0.000 2.360 175 R HA 0.362 4.716 4.340 0.022 0.000 0.318 175 R C -1.135 175.113 176.300 -0.087 0.000 0.950 175 R CA -0.284 55.739 56.100 -0.128 0.000 0.837 175 R CB 0.760 30.993 30.300 -0.110 0.000 1.165 175 R HN 0.745 nan 8.270 nan 0.000 0.458 176 E N 2.495 122.644 120.200 -0.084 0.000 2.229 176 E HA 0.458 4.822 4.350 0.022 0.000 0.283 176 E C -0.416 176.149 176.600 -0.057 0.000 1.030 176 E CA -0.400 55.962 56.400 -0.064 0.000 0.836 176 E CB 1.799 31.460 29.700 -0.065 0.000 1.068 176 E HN 0.836 nan 8.360 nan 0.000 0.401 177 G N 1.558 110.334 108.800 -0.039 0.000 2.556 177 G HA2 0.230 4.204 3.960 0.022 0.000 0.294 177 G HA3 0.230 4.204 3.960 0.022 0.000 0.294 177 G C -0.976 173.903 174.900 -0.035 0.000 1.516 177 G CA -0.841 44.238 45.100 -0.035 0.000 0.824 177 G HN 0.456 nan 8.290 nan 0.000 0.535 178 Q N -1.096 118.677 119.800 -0.045 0.000 2.481 178 Q HA -0.109 4.244 4.340 0.022 0.000 0.272 178 Q C 1.531 177.512 176.000 -0.032 0.000 1.157 178 Q CA 2.447 58.221 55.803 -0.049 0.000 0.935 178 Q CB -1.566 27.129 28.738 -0.072 0.000 1.338 178 Q HN 2.757 nan 8.270 nan 0.000 0.494 179 G N -1.537 107.247 108.800 -0.027 0.000 2.184 179 G HA2 -0.387 3.586 3.960 0.022 0.000 0.264 179 G HA3 -0.387 3.586 3.960 0.022 0.000 0.264 179 G C 0.181 175.070 174.900 -0.020 0.000 0.975 179 G CA 0.489 45.576 45.100 -0.021 0.000 0.642 179 G HN 0.375 nan 8.290 nan 0.000 0.536 180 R N -0.640 119.847 120.500 -0.022 0.000 2.873 180 R HA 0.750 5.104 4.340 0.022 0.000 0.264 180 R C 0.204 176.488 176.300 -0.026 0.000 1.026 180 R CA -0.930 55.159 56.100 -0.020 0.000 1.002 180 R CB 1.234 31.526 30.300 -0.013 0.000 1.174 180 R HN 0.192 nan 8.270 nan 0.000 0.488 181 R N 1.596 122.079 120.500 -0.028 0.000 2.387 181 R HA 0.234 4.588 4.340 0.022 0.000 0.314 181 R C -1.138 175.139 176.300 -0.037 0.000 0.958 181 R CA -0.341 55.736 56.100 -0.039 0.000 0.846 181 R CB 1.504 31.778 30.300 -0.043 0.000 1.147 181 R HN 0.726 nan 8.270 nan 0.000 0.447 182 E N 2.971 123.143 120.200 -0.047 0.000 2.187 182 E HA 0.227 4.590 4.350 0.022 0.000 0.268 182 E C -1.135 175.413 176.600 -0.087 0.000 0.896 182 E CA -0.672 55.701 56.400 -0.044 0.000 0.766 182 E CB 1.726 31.414 29.700 -0.019 0.000 1.142 182 E HN 0.499 nan 8.360 nan 0.000 0.408 183 T N 5.365 119.872 114.554 -0.079 0.000 2.814 183 T HA 0.163 4.527 4.350 0.022 0.000 0.297 183 T C 1.231 175.849 174.700 -0.136 0.000 0.956 183 T CA -0.135 61.894 62.100 -0.119 0.000 1.123 183 T CB 0.560 69.385 68.868 -0.073 0.000 0.902 183 T HN 0.483 nan 8.240 nan 0.000 0.528 184 L N 2.699 123.747 121.223 -0.290 0.000 2.189 184 L HA 0.366 4.719 4.340 0.022 0.000 0.199 184 L C 0.363 177.230 176.870 -0.004 0.000 1.074 184 L CA 0.595 55.172 54.840 -0.439 0.000 0.783 184 L CB -0.043 41.373 42.059 -1.072 0.000 0.955 184 L HN 0.697 nan 8.230 nan 0.000 0.460 185 F N -1.230 118.628 119.950 -0.153 0.000 2.741 185 F HA 0.627 5.167 4.527 0.021 0.000 0.311 185 F C -0.766 175.014 175.800 -0.033 0.000 1.149 185 F CA -1.528 56.465 58.000 -0.011 0.000 0.930 185 F CB 1.349 40.404 39.000 0.091 0.000 1.312 185 F HN -0.147 nan 8.300 nan 0.000 0.450 186 R N 1.450 122.082 120.500 0.220 0.000 2.651 186 R HA 0.752 5.106 4.340 0.022 0.000 0.278 186 R C -2.283 174.127 176.300 0.182 0.000 1.010 186 R CA -0.587 55.571 56.100 0.097 0.000 0.896 186 R CB 1.790 32.108 30.300 0.030 0.000 1.211 186 R HN 1.120 nan 8.270 nan 0.000 0.456 187 c N 5.483 124.168 118.600 0.142 0.000 2.329 187 c HA 0.683 5.266 4.570 0.022 0.000 0.329 187 c C -0.470 173.658 174.090 0.063 0.000 1.275 187 c CA -0.555 55.854 56.329 0.133 0.000 1.726 187 c CB -0.190 42.419 42.510 0.164 0.000 2.291 187 c HN 0.814 nan 8.230 nan 0.000 0.514 188 I N 5.194 125.788 120.570 0.040 0.000 2.465 188 I HA 0.602 4.785 4.170 0.022 0.000 0.291 188 I C -0.147 175.958 176.117 -0.019 0.000 1.014 188 I CA -0.423 60.870 61.300 -0.013 0.000 1.093 188 I CB 1.607 39.605 38.000 -0.003 0.000 1.267 188 I HN 0.607 nan 8.210 nan 0.000 0.431 189 R N 3.313 123.764 120.500 -0.082 0.000 2.604 189 R HA 0.488 4.842 4.340 0.022 0.000 0.281 189 R C -1.138 175.112 176.300 -0.083 0.000 1.020 189 R CA -0.366 55.697 56.100 -0.061 0.000 0.899 189 R CB 2.187 32.465 30.300 -0.037 0.000 1.205 189 R HN 0.642 nan 8.270 nan 0.000 0.450 190 S N 3.404 119.088 115.700 -0.027 0.000 2.592 190 S HA 0.481 4.964 4.470 0.022 0.000 0.271 190 S C -0.385 174.207 174.600 -0.014 0.000 1.326 190 S CA -0.305 57.891 58.200 -0.007 0.000 1.024 190 S CB 0.583 63.797 63.200 0.023 0.000 0.921 190 S HN 0.386 nan 8.310 nan 0.000 0.527 191 M N 4.015 123.606 119.600 -0.015 0.000 2.528 191 M HA 0.465 4.958 4.480 0.022 0.000 0.321 191 M C -2.290 174.004 176.300 -0.009 0.000 1.153 191 M CA -2.770 52.519 55.300 -0.019 0.000 0.951 191 M CB 0.732 33.300 32.600 -0.054 0.000 1.705 191 M HN 0.399 nan 8.290 nan 0.000 0.451 192 P HA 0.159 nan 4.420 nan 0.000 0.272 192 P C 0.454 177.737 177.300 -0.029 0.000 1.230 192 P CA -0.048 63.056 63.100 0.007 0.000 0.788 192 P CB 0.732 32.455 31.700 0.038 0.000 0.949 193 S N -0.102 115.579 115.700 -0.032 0.000 2.388 193 S HA -0.074 4.410 4.470 0.022 0.000 0.223 193 S C 0.768 175.347 174.600 -0.035 0.000 1.034 193 S CA 0.364 58.528 58.200 -0.059 0.000 0.963 193 S CB -0.660 62.512 63.200 -0.046 0.000 0.827 193 S HN 0.566 nan 8.310 nan 0.000 0.481 194 D N 2.247 122.643 120.400 -0.006 0.000 2.451 194 D HA 0.096 4.749 4.640 0.022 0.000 0.254 194 D C -1.729 174.583 176.300 0.021 0.000 1.204 194 D CA -1.522 52.483 54.000 0.009 0.000 0.896 194 D CB 1.543 42.356 40.800 0.022 0.000 1.136 194 D HN 0.200 nan 8.370 nan 0.000 0.499 195 P HA -0.048 nan 4.420 nan 0.000 0.222 195 P C 0.542 177.870 177.300 0.047 0.000 1.153 195 P CA 0.552 63.659 63.100 0.012 0.000 0.798 195 P CB 0.123 31.818 31.700 -0.009 0.000 0.796 196 D N -1.118 119.327 120.400 0.074 0.000 2.363 196 D HA -0.080 4.573 4.640 0.022 0.000 0.226 196 D C 1.389 177.825 176.300 0.227 0.000 1.020 196 D CA 0.422 54.507 54.000 0.142 0.000 0.892 196 D CB -0.549 40.303 40.800 0.086 0.000 0.900 196 D HN 0.102 nan 8.370 nan 0.000 0.531 197 R N -0.360 120.257 120.500 0.194 0.000 2.577 197 R HA 0.406 4.759 4.340 0.022 0.000 0.344 197 R C -0.154 176.314 176.300 0.280 0.000 1.037 197 R CA -0.139 56.094 56.100 0.222 0.000 1.102 197 R CB 0.974 31.341 30.300 0.111 0.000 1.313 197 R HN 0.104 nan 8.270 nan 0.000 0.561 198 A N 1.127 124.094 122.820 0.246 0.000 3.004 198 A HA 0.246 4.580 4.320 0.022 0.000 0.286 198 A C -1.120 176.560 177.584 0.161 0.000 1.632 198 A CA 0.152 52.280 52.037 0.152 0.000 1.339 198 A CB -0.397 18.627 19.000 0.041 0.000 1.136 198 A HN 0.250 nan 8.150 nan 0.000 0.577 199 Y N 1.346 121.768 120.300 0.204 0.000 2.475 199 Y HA 0.339 4.899 4.550 0.017 0.000 0.343 199 Y C -0.234 175.759 175.900 0.155 0.000 1.068 199 Y CA -0.987 57.267 58.100 0.257 0.000 1.307 199 Y CB 1.242 39.828 38.460 0.209 0.000 1.097 199 Y HN 0.606 nan 8.280 nan 0.000 0.530 200 N N 1.504 120.349 118.700 0.241 0.000 2.336 200 N HA 0.389 5.142 4.740 0.022 0.000 0.290 200 N C -1.183 174.457 175.510 0.216 0.000 1.058 200 N CA -0.527 52.644 53.050 0.201 0.000 0.865 200 N CB 2.515 41.100 38.487 0.163 0.000 1.581 200 N HN 0.452 nan 8.380 nan 0.000 0.480 201 S N 0.225 116.034 115.700 0.181 0.000 2.565 201 S HA 0.528 5.012 4.470 0.022 0.000 0.290 201 S C -0.389 174.335 174.600 0.207 0.000 1.150 201 S CA -0.553 57.746 58.200 0.164 0.000 1.058 201 S CB 1.475 64.746 63.200 0.119 0.000 1.032 201 S HN 0.592 nan 8.310 nan 0.000 0.510 202 c N 3.976 122.718 118.600 0.236 0.000 2.344 202 c HA 0.632 5.216 4.570 0.022 0.000 0.326 202 c C -1.251 172.960 174.090 0.200 0.000 1.201 202 c CA -0.608 55.868 56.329 0.245 0.000 1.410 202 c CB -0.492 42.224 42.510 0.343 0.000 2.070 202 c HN 0.943 nan 8.230 nan 0.000 0.445 203 Y N 4.274 124.623 120.300 0.083 0.000 2.341 203 Y HA 0.681 5.243 4.550 0.021 0.000 0.338 203 Y C -0.003 175.951 175.900 0.090 0.000 0.965 203 Y CA 0.216 58.356 58.100 0.067 0.000 1.108 203 Y CB 1.389 39.882 38.460 0.056 0.000 1.180 203 Y HN 0.641 nan 8.280 nan 0.000 0.458 204 S N 3.973 119.486 115.700 -0.311 0.000 2.618 204 S HA 0.955 5.438 4.470 0.022 0.000 0.277 204 S C -1.646 172.540 174.600 -0.691 0.000 1.138 204 S CA -0.041 57.996 58.200 -0.271 0.000 0.844 204 S CB 1.410 64.633 63.200 0.039 0.000 1.127 204 S HN 1.214 nan 8.310 nan 0.000 0.474 205 A N 0.829 123.187 122.820 -0.771 0.000 2.605 205 A HA 0.917 5.250 4.320 0.022 0.000 0.294 205 A C -0.221 176.982 177.584 -0.635 0.000 1.062 205 A CA -0.129 51.480 52.037 -0.714 0.000 0.682 205 A CB 0.980 19.881 19.000 -0.165 0.000 1.278 205 A HN 1.641 nan 8.150 nan 0.000 0.410 206 G N -1.033 107.544 108.800 -0.372 0.000 2.600 206 G HA2 0.632 4.606 3.960 0.022 0.000 0.293 206 G HA3 0.632 4.606 3.960 0.022 0.000 0.293 206 G C -1.843 172.926 174.900 -0.218 0.000 1.408 206 G CA -0.240 44.713 45.100 -0.245 0.000 0.782 206 G HN 1.330 nan 8.290 nan 0.000 0.482 207 V N 0.310 119.854 119.914 -0.618 0.000 2.459 207 V HA 0.804 4.937 4.120 0.022 0.000 0.295 207 V C -1.031 174.584 176.094 -0.798 0.000 1.029 207 V CA -0.373 61.684 62.300 -0.405 0.000 0.874 207 V CB 0.730 32.434 31.823 -0.198 0.000 0.985 207 V HN 0.554 nan 8.190 nan 0.000 0.438 208 F N 1.662 121.700 119.950 0.147 0.000 2.619 208 F HA 0.419 4.960 4.527 0.022 0.000 0.308 208 F C -0.062 175.852 175.800 0.190 0.000 1.097 208 F CA -0.736 57.359 58.000 0.158 0.000 0.953 208 F CB 1.531 40.619 39.000 0.146 0.000 1.287 208 F HN 0.461 nan 8.300 nan 0.000 0.446 209 H N 3.945 123.166 119.070 0.252 0.000 2.742 209 H HA 0.531 5.101 4.556 0.023 0.000 0.302 209 H C -1.290 174.069 175.328 0.051 0.000 1.069 209 H CA -0.006 56.109 56.048 0.111 0.000 1.446 209 H CB 0.643 30.416 29.762 0.017 0.000 1.462 209 H HN 0.532 nan 8.280 nan 0.000 0.499 210 L N 6.063 127.126 121.223 -0.267 0.000 2.346 210 L HA 0.321 4.675 4.340 0.022 0.000 0.276 210 L C 0.095 176.697 176.870 -0.447 0.000 1.006 210 L CA -0.911 53.778 54.840 -0.252 0.000 0.817 210 L CB 1.979 43.909 42.059 -0.216 0.000 1.272 210 L HN 0.607 nan 8.230 nan 0.000 0.421 211 H N 1.435 120.435 119.070 -0.115 0.000 2.502 211 H HA 0.202 4.772 4.556 0.022 0.000 0.338 211 H C -0.546 174.747 175.328 -0.059 0.000 1.155 211 H CA -0.781 55.230 56.048 -0.061 0.000 1.237 211 H CB 1.713 31.482 29.762 0.011 0.000 1.534 211 H HN 0.578 nan 8.280 nan 0.000 0.523 212 Q N 0.338 120.211 119.800 0.121 0.000 2.315 212 Q HA 0.244 4.597 4.340 0.022 0.000 0.289 212 Q C 0.541 176.587 176.000 0.077 0.000 1.044 212 Q CA 0.434 56.299 55.803 0.105 0.000 0.920 212 Q CB 0.606 29.462 28.738 0.197 0.000 1.214 212 Q HN 0.983 nan 8.270 nan 0.000 0.392 213 G N 2.335 111.111 108.800 -0.040 0.000 2.279 213 G HA2 -0.214 3.759 3.960 0.022 0.000 0.223 213 G HA3 -0.214 3.759 3.960 0.022 0.000 0.223 213 G C -0.395 174.407 174.900 -0.164 0.000 1.015 213 G CA -0.021 45.036 45.100 -0.072 0.000 0.621 213 G HN 0.716 nan 8.290 nan 0.000 0.506 214 D N 0.833 121.144 120.400 -0.148 0.000 2.449 214 D HA 0.436 5.089 4.640 0.022 0.000 0.236 214 D C 0.755 176.912 176.300 -0.238 0.000 1.149 214 D CA 0.503 54.415 54.000 -0.147 0.000 0.878 214 D CB 0.809 41.543 40.800 -0.109 0.000 1.198 214 D HN 0.412 nan 8.370 nan 0.000 0.446 215 I N 2.625 123.086 120.570 -0.182 0.000 2.404 215 I HA 0.219 4.402 4.170 0.022 0.000 0.293 215 I C -0.185 175.837 176.117 -0.158 0.000 0.992 215 I CA -0.843 60.343 61.300 -0.190 0.000 1.149 215 I CB 1.467 39.385 38.000 -0.138 0.000 1.315 215 I HN 0.027 nan 8.210 nan 0.000 0.446 216 I N 5.049 125.521 120.570 -0.164 0.000 2.359 216 I HA 0.341 4.525 4.170 0.022 0.000 0.294 216 I C 0.367 176.434 176.117 -0.084 0.000 0.987 216 I CA -0.337 60.890 61.300 -0.121 0.000 1.225 216 I CB 1.376 39.337 38.000 -0.064 0.000 1.366 216 I HN 0.551 nan 8.210 nan 0.000 0.466 217 T N 2.890 117.390 114.554 -0.091 0.000 2.885 217 T HA 0.746 5.110 4.350 0.022 0.000 0.285 217 T C -0.421 174.241 174.700 -0.063 0.000 1.019 217 T CA -0.762 61.309 62.100 -0.048 0.000 1.010 217 T CB 2.246 71.079 68.868 -0.057 0.000 1.022 217 T HN 0.201 nan 8.240 nan 0.000 0.466 218 V N 2.991 122.923 119.914 0.030 0.000 2.349 218 V HA 0.440 4.574 4.120 0.022 0.000 0.284 218 V C -0.188 175.925 176.094 0.032 0.000 1.014 218 V CA -0.786 61.528 62.300 0.023 0.000 0.826 218 V CB 0.978 32.887 31.823 0.144 0.000 1.009 218 V HN 0.836 nan 8.190 nan 0.000 0.431 219 K N 4.681 125.070 120.400 -0.019 0.000 2.221 219 K HA 0.685 5.018 4.320 0.022 0.000 0.258 219 K C -1.274 175.331 176.600 0.008 0.000 0.944 219 K CA -0.872 55.408 56.287 -0.012 0.000 0.823 219 K CB 2.797 35.280 32.500 -0.028 0.000 1.113 219 K HN 0.389 nan 8.250 nan 0.000 0.431 220 I N 4.527 125.115 120.570 0.030 0.000 2.330 220 I HA 0.165 4.349 4.170 0.022 0.000 0.289 220 I C -1.854 174.286 176.117 0.039 0.000 1.001 220 I CA -2.260 59.085 61.300 0.076 0.000 1.193 220 I CB 1.425 39.519 38.000 0.156 0.000 1.345 220 I HN 0.372 nan 8.210 nan 0.000 0.461 221 P HA 0.151 nan 4.420 nan 0.000 0.226 221 P C -0.623 176.681 177.300 0.008 0.000 1.758 221 P CA -0.030 63.073 63.100 0.004 0.000 0.896 221 P CB -0.127 31.569 31.700 -0.007 0.000 1.784 222 R N -0.088 120.423 120.500 0.018 0.000 2.795 222 R HA 0.700 5.053 4.340 0.022 0.000 0.275 222 R C -0.255 176.052 176.300 0.012 0.000 0.981 222 R CA -1.118 54.992 56.100 0.016 0.000 0.917 222 R CB 1.851 32.163 30.300 0.021 0.000 1.202 222 R HN 0.000 nan 8.270 nan 0.000 0.469 223 A N 1.797 124.621 122.820 0.006 0.000 2.425 223 A HA 0.154 4.488 4.320 0.022 0.000 0.249 223 A C 0.287 177.871 177.584 0.000 0.000 1.084 223 A CA -0.230 51.806 52.037 -0.001 0.000 0.781 223 A CB -0.063 18.935 19.000 -0.003 0.000 1.019 223 A HN 0.863 nan 8.150 nan 0.000 0.490 224 N N -1.112 117.583 118.700 -0.008 0.000 2.727 224 N HA -0.183 4.570 4.740 0.022 0.000 0.249 224 N C 0.160 175.669 175.510 -0.002 0.000 1.048 224 N CA 1.086 54.129 53.050 -0.011 0.000 0.714 224 N CB -1.640 36.840 38.487 -0.011 0.000 0.959 224 N HN 1.154 nan 8.380 nan 0.000 0.544 225 A N 0.543 123.367 122.820 0.007 0.000 2.477 225 A HA 0.139 4.472 4.320 0.022 0.000 0.246 225 A C 0.853 178.446 177.584 0.014 0.000 1.078 225 A CA 0.052 52.111 52.037 0.037 0.000 0.770 225 A CB 0.399 19.446 19.000 0.079 0.000 1.011 225 A HN 0.218 nan 8.150 nan 0.000 0.494 226 K N 3.200 123.621 120.400 0.036 0.000 2.187 226 K HA 0.277 4.611 4.320 0.022 0.000 0.242 226 K C -0.976 175.601 176.600 -0.039 0.000 1.179 226 K CA 0.268 56.566 56.287 0.018 0.000 1.097 226 K CB -0.218 32.313 32.500 0.052 0.000 1.634 226 K HN 0.550 nan 8.250 nan 0.000 0.335 227 L N 0.873 122.026 121.223 -0.117 0.000 2.322 227 L HA 0.237 4.591 4.340 0.022 0.000 0.279 227 L C 0.671 177.397 176.870 -0.240 0.000 1.036 227 L CA -0.689 53.984 54.840 -0.279 0.000 0.807 227 L CB 1.675 43.553 42.059 -0.302 0.000 1.226 227 L HN 0.324 nan 8.230 nan 0.000 0.433 228 S N 1.699 117.197 115.700 -0.335 0.000 2.565 228 S HA 0.307 4.790 4.470 0.022 0.000 0.276 228 S C 0.882 175.388 174.600 -0.157 0.000 1.326 228 S CA -0.533 57.556 58.200 -0.184 0.000 1.045 228 S CB 0.577 63.663 63.200 -0.190 0.000 0.918 228 S HN 0.562 nan 8.310 nan 0.000 0.505 229 L N 3.578 124.743 121.223 -0.097 0.000 2.567 229 L HA 0.180 4.534 4.340 0.022 0.000 0.225 229 L C 1.350 178.179 176.870 -0.070 0.000 1.119 229 L CA -0.091 54.691 54.840 -0.097 0.000 0.871 229 L CB -0.218 41.794 42.059 -0.078 0.000 1.036 229 L HN 0.648 nan 8.230 nan 0.000 0.459 230 S N 1.946 117.600 115.700 -0.077 0.000 2.596 230 S HA 0.032 4.515 4.470 0.022 0.000 0.298 230 S C -1.050 173.460 174.600 -0.150 0.000 1.255 230 S CA -1.080 57.024 58.200 -0.160 0.000 1.083 230 S CB 0.592 63.689 63.200 -0.173 0.000 0.837 230 S HN 0.060 nan 8.310 nan 0.000 0.499 231 P HA -0.069 nan 4.420 nan 0.000 0.225 231 P C 0.109 177.555 177.300 0.245 0.000 1.148 231 P CA 1.258 64.412 63.100 0.089 0.000 0.779 231 P CB -0.334 31.453 31.700 0.145 0.000 0.780 232 H N -3.110 116.127 119.070 0.279 0.000 2.586 232 H HA 0.447 5.012 4.556 0.015 0.000 0.273 232 H C 1.899 177.477 175.328 0.418 0.000 0.997 232 H CA 0.391 56.629 56.048 0.317 0.000 1.177 232 H CB -0.424 29.441 29.762 0.173 0.000 1.471 232 H HN 0.073 nan 8.280 nan 0.000 0.538 233 G N 0.150 109.108 108.800 0.264 0.000 2.724 233 G HA2 0.059 4.032 3.960 0.022 0.000 0.205 233 G HA3 0.059 4.032 3.960 0.022 0.000 0.205 233 G C 0.298 175.212 174.900 0.023 0.000 1.112 233 G CA 0.125 45.322 45.100 0.162 0.000 0.793 233 G HN 0.276 nan 8.290 nan 0.000 0.526 234 T N 1.043 115.629 114.554 0.052 0.000 2.841 234 T HA 0.618 4.981 4.350 0.022 0.000 0.285 234 T C -1.179 173.657 174.700 0.227 0.000 0.991 234 T CA -0.363 61.708 62.100 -0.049 0.000 0.966 234 T CB 1.356 70.168 68.868 -0.094 0.000 0.962 234 T HN 0.359 nan 8.240 nan 0.000 0.438 235 F N 1.683 121.783 119.950 0.250 0.000 2.858 235 F HA 0.859 5.397 4.527 0.019 0.000 0.319 235 F C -2.444 173.259 175.800 -0.162 0.000 1.166 235 F CA -1.601 56.488 58.000 0.149 0.000 0.899 235 F CB 1.216 40.272 39.000 0.093 0.000 1.332 235 F HN 0.516 nan 8.300 nan 0.000 0.461 236 L N 1.017 122.064 121.223 -0.294 0.000 2.549 236 L HA 0.975 5.328 4.340 0.022 0.000 0.259 236 L C -0.812 175.570 176.870 -0.814 0.000 0.934 236 L CA 0.099 54.520 54.840 -0.698 0.000 0.865 236 L CB 2.047 43.348 42.059 -1.263 0.000 1.352 236 L HN 1.337 nan 8.230 nan 0.000 0.410 237 G N 2.170 110.196 108.800 -1.291 0.000 2.645 237 G HA2 0.721 4.694 3.960 0.022 0.000 0.292 237 G HA3 0.721 4.694 3.960 0.022 0.000 0.292 237 G C -2.115 172.068 174.900 -1.195 0.000 1.415 237 G CA -0.547 43.929 45.100 -1.039 0.000 0.785 237 G HN 0.430 nan 8.290 nan 0.000 0.483 238 F N -0.759 119.035 119.950 -0.260 0.000 2.596 238 F HA 0.591 5.131 4.527 0.021 0.000 0.311 238 F C -0.371 175.540 175.800 0.185 0.000 1.116 238 F CA -0.861 57.141 58.000 0.003 0.000 0.957 238 F CB 2.916 41.910 39.000 -0.008 0.000 1.250 238 F HN 0.317 nan 8.300 nan 0.000 0.444 239 V N 2.494 122.664 119.914 0.428 0.000 2.525 239 V HA 0.344 4.477 4.120 0.022 0.000 0.299 239 V C -0.350 175.898 176.094 0.257 0.000 1.034 239 V CA -1.222 61.276 62.300 0.329 0.000 0.863 239 V CB 1.794 33.759 31.823 0.237 0.000 0.999 239 V HN 0.680 nan 8.190 nan 0.000 0.423 240 K N 4.529 124.982 120.400 0.089 0.000 2.368 240 K HA 0.524 4.858 4.320 0.022 0.000 0.282 240 K C -0.795 175.784 176.600 -0.036 0.000 1.035 240 K CA -0.129 55.939 56.287 -0.364 0.000 0.973 240 K CB 0.539 32.750 32.500 -0.481 0.000 0.957 240 K HN 0.606 nan 8.250 nan 0.000 0.474 241 L N 0.000 121.154 121.223 -0.115 0.000 2.949 241 L HA 0.000 4.353 4.340 0.022 0.000 0.249 241 L CA 0.000 54.871 54.840 0.051 0.000 0.813 241 L CB 0.000 42.089 42.059 0.050 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502