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 1u5z_1_A DATA FIRST_RESID 105 DATA SEQUENCE KHSVLHLVPV NITSXXDSDV TEVMWQPVLR RGRGLEAQGD IVRVWDTGIY DATA SEQUENCE LLYSQVLFHD VTFTMGQVVS REGQGRRETL FRcIRSXXXX XXXAYNScYS 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 0.000 176.578 176.600 -0.036 0.000 0.988 105 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 105 K CB 0.000 32.506 32.500 0.010 0.000 1.064 106 H N 1.196 120.272 119.070 0.010 0.000 2.964 106 H HA -0.014 4.542 4.556 0.000 0.000 0.328 106 H C 0.177 175.528 175.328 0.038 0.000 1.030 106 H CA 0.875 56.933 56.048 0.017 0.000 1.445 106 H CB 1.375 31.151 29.762 0.023 0.000 1.449 106 H HN 0.484 nan 8.280 nan 0.000 0.581 107 S N 3.545 119.331 115.700 0.144 0.000 2.499 107 S HA 0.372 4.842 4.470 0.000 0.000 0.275 107 S C -0.013 174.706 174.600 0.199 0.000 1.257 107 S CA -0.736 57.548 58.200 0.140 0.000 1.050 107 S CB -0.020 63.246 63.200 0.111 0.000 0.937 107 S HN 0.498 nan 8.310 nan 0.000 0.490 108 V N 2.826 122.848 119.914 0.180 0.000 2.962 108 V HA 0.927 5.047 4.120 0.000 0.000 0.313 108 V C -1.328 174.883 176.094 0.195 0.000 1.099 108 V CA -1.086 61.341 62.300 0.212 0.000 0.971 108 V CB 1.670 33.603 31.823 0.184 0.000 1.028 108 V HN 0.868 nan 8.190 nan 0.000 0.430 109 L N 2.847 124.220 121.223 0.251 0.000 2.516 109 L HA 0.734 5.074 4.340 0.000 0.000 0.267 109 L C -1.314 175.723 176.870 0.278 0.000 0.957 109 L CA -0.193 54.780 54.840 0.222 0.000 0.860 109 L CB 1.861 43.999 42.059 0.131 0.000 1.265 109 L HN 1.092 nan 8.230 nan 0.000 0.403 110 H N 4.413 123.549 119.070 0.111 0.000 2.589 110 H HA 0.767 5.323 4.556 0.000 0.000 0.335 110 H C -1.606 173.758 175.328 0.061 0.000 1.019 110 H CA -0.326 55.766 56.048 0.074 0.000 1.213 110 H CB 1.224 31.046 29.762 0.100 0.000 1.472 110 H HN 0.626 nan 8.280 nan 0.000 0.508 111 L N 5.580 126.613 121.223 -0.316 0.000 2.342 111 L HA 0.661 5.001 4.340 0.000 0.000 0.271 111 L C -0.583 176.264 176.870 -0.038 0.000 1.008 111 L CA -1.294 53.458 54.840 -0.145 0.000 0.818 111 L CB 1.916 43.808 42.059 -0.278 0.000 1.296 111 L HN 0.503 nan 8.230 nan 0.000 0.427 112 V N -0.044 120.040 119.914 0.284 0.000 3.040 112 V HA 0.700 4.820 4.120 0.000 0.000 0.312 112 V C -2.805 173.509 176.094 0.367 0.000 1.115 112 V CA -2.661 59.862 62.300 0.372 0.000 0.998 112 V CB 1.886 33.831 31.823 0.204 0.000 1.042 112 V HN 0.463 nan 8.190 nan 0.000 0.433 113 P HA 0.290 nan 4.420 nan 0.000 0.272 113 P C 0.217 177.481 177.300 -0.061 0.000 1.223 113 P CA 0.145 63.162 63.100 -0.139 0.000 0.784 113 P CB 1.549 33.125 31.700 -0.207 0.000 0.923 114 V N 0.854 120.701 119.914 -0.111 0.000 3.090 114 V HA 0.294 4.414 4.120 0.000 0.000 0.237 114 V C 0.475 176.517 176.094 -0.086 0.000 1.209 114 V CA 1.714 63.977 62.300 -0.062 0.000 1.209 114 V CB -0.167 31.639 31.823 -0.028 0.000 0.971 114 V HN 0.737 nan 8.190 nan 0.000 0.477 115 N N -1.037 117.580 118.700 -0.137 0.000 2.823 115 N HA 0.671 5.411 4.740 0.000 0.000 0.251 115 N C -1.270 174.133 175.510 -0.178 0.000 1.392 115 N CA -0.164 52.810 53.050 -0.125 0.000 0.864 115 N CB 1.284 39.720 38.487 -0.086 0.000 1.481 115 N HN 0.174 nan 8.380 nan 0.000 0.508 116 I N 1.854 122.340 120.570 -0.139 0.000 2.382 116 I HA 0.390 4.560 4.170 0.000 0.000 0.285 116 I C -0.071 175.983 176.117 -0.106 0.000 1.007 116 I CA -0.440 60.770 61.300 -0.149 0.000 1.142 116 I CB 1.693 39.621 38.000 -0.120 0.000 1.289 116 I HN 0.626 nan 8.210 nan 0.000 0.453 117 T N 3.662 118.149 114.554 -0.112 0.000 2.902 117 T HA 0.530 4.880 4.350 0.000 0.000 0.280 117 T C 0.093 174.757 174.700 -0.061 0.000 0.992 117 T CA -0.535 61.518 62.100 -0.077 0.000 1.015 117 T CB 1.710 70.532 68.868 -0.077 0.000 1.044 117 T HN 0.502 nan 8.240 nan 0.000 0.520 122 S N -0.293 115.399 115.700 -0.014 0.000 2.523 122 S HA 0.388 4.858 4.470 0.000 0.000 0.217 122 S C 1.074 175.665 174.600 -0.015 0.000 0.996 122 S CA 1.384 59.575 58.200 -0.015 0.000 0.921 122 S CB 0.340 63.531 63.200 -0.016 0.000 0.829 122 S HN 0.393 nan 8.310 nan 0.000 0.495 123 D N 0.387 120.778 120.400 -0.014 0.000 3.012 123 D HA -0.134 4.506 4.640 0.000 0.000 0.222 123 D C 0.106 176.398 176.300 -0.014 0.000 1.167 123 D CA 1.180 55.172 54.000 -0.014 0.000 0.854 123 D CB -1.660 39.131 40.800 -0.014 0.000 1.107 123 D HN 0.838 nan 8.370 nan 0.000 0.421 124 V N -4.426 115.479 119.914 -0.014 0.000 3.160 124 V HA 0.899 5.019 4.120 0.000 0.000 0.310 124 V C -0.054 176.030 176.094 -0.016 0.000 1.181 124 V CA -0.391 61.901 62.300 -0.014 0.000 1.047 124 V CB 2.598 34.411 31.823 -0.017 0.000 1.068 124 V HN -0.038 nan 8.190 nan 0.000 0.441 125 T N 1.660 116.205 114.554 -0.014 0.000 2.886 125 T HA 0.682 5.032 4.350 0.000 0.000 0.292 125 T C -0.812 173.863 174.700 -0.042 0.000 1.012 125 T CA -0.290 61.794 62.100 -0.025 0.000 0.982 125 T CB 1.832 70.694 68.868 -0.010 0.000 1.018 125 T HN 0.937 nan 8.240 nan 0.000 0.451 126 E N 0.787 120.943 120.200 -0.073 0.000 2.423 126 E HA 0.750 5.100 4.350 0.000 0.000 0.269 126 E C -1.269 175.207 176.600 -0.206 0.000 0.948 126 E CA -0.903 55.434 56.400 -0.105 0.000 0.802 126 E CB 2.111 31.766 29.700 -0.075 0.000 1.339 126 E HN 0.267 nan 8.360 nan 0.000 0.445 127 V N 2.111 121.821 119.914 -0.340 0.000 2.540 127 V HA 0.317 4.437 4.120 0.000 0.000 0.302 127 V C -0.451 175.222 176.094 -0.703 0.000 1.035 127 V CA -0.891 61.015 62.300 -0.656 0.000 0.873 127 V CB 1.584 32.672 31.823 -1.225 0.000 0.992 127 V HN 0.625 nan 8.190 nan 0.000 0.428 128 M N 3.853 123.154 119.600 -0.499 0.000 2.146 128 M HA 0.307 4.787 4.480 0.000 0.000 0.352 128 M C -0.718 175.366 176.300 -0.359 0.000 1.343 128 M CA 0.112 55.223 55.300 -0.315 0.000 1.115 128 M CB 0.055 32.559 32.600 -0.160 0.000 1.657 128 M HN 0.622 nan 8.290 nan 0.000 0.471 129 W N 2.776 124.065 121.300 -0.019 0.000 2.516 129 W HA 0.537 5.197 4.660 0.000 0.000 0.343 129 W C 0.134 176.652 176.519 -0.003 0.000 1.094 129 W CA -0.536 56.800 57.345 -0.015 0.000 1.250 129 W CB 1.041 30.493 29.460 -0.013 0.000 1.308 129 W HN 0.505 nan 8.180 nan 0.000 0.588 130 Q N 1.783 121.769 119.800 0.311 0.000 2.315 130 Q HA 0.493 4.833 4.340 0.000 0.000 0.273 130 Q C -2.897 173.197 176.000 0.156 0.000 1.053 130 Q CA -2.380 53.530 55.803 0.177 0.000 0.817 130 Q CB 2.715 31.525 28.738 0.119 0.000 1.326 130 Q HN 0.048 nan 8.270 nan 0.000 0.423 131 P HA 0.023 nan 4.420 nan 0.000 0.281 131 P C 0.376 177.745 177.300 0.116 0.000 1.252 131 P CA -0.361 62.804 63.100 0.108 0.000 0.778 131 P CB 1.393 33.145 31.700 0.087 0.000 0.895 132 V N 0.965 120.965 119.914 0.144 0.000 3.570 132 V HA 0.334 4.454 4.120 0.000 0.000 0.257 132 V C 0.282 176.456 176.094 0.134 0.000 1.272 132 V CA 0.351 62.738 62.300 0.144 0.000 1.079 132 V CB -0.098 31.832 31.823 0.180 0.000 0.829 132 V HN 0.290 nan 8.190 nan 0.000 0.454 133 L N 1.559 122.878 121.223 0.160 0.000 2.410 133 L HA 0.774 5.114 4.340 0.000 0.000 0.270 133 L C -0.754 176.192 176.870 0.127 0.000 0.983 133 L CA -0.751 54.164 54.840 0.126 0.000 0.822 133 L CB 1.875 44.003 42.059 0.115 0.000 1.285 133 L HN 0.367 nan 8.230 nan 0.000 0.409 134 R N 4.478 125.036 120.500 0.097 0.000 2.508 134 R HA 0.582 4.922 4.340 0.000 0.000 0.283 134 R C -1.600 174.746 176.300 0.077 0.000 1.120 134 R CA -0.673 55.480 56.100 0.089 0.000 0.958 134 R CB 1.378 31.723 30.300 0.074 0.000 1.215 134 R HN 0.821 nan 8.270 nan 0.000 0.427 135 R N 2.985 123.535 120.500 0.084 0.000 2.621 135 R HA 0.547 4.887 4.340 0.000 0.000 0.284 135 R C -0.553 175.793 176.300 0.076 0.000 0.998 135 R CA 0.411 56.555 56.100 0.073 0.000 0.895 135 R CB 1.895 32.239 30.300 0.074 0.000 1.195 135 R HN 0.889 nan 8.270 nan 0.000 0.450 136 G N 2.554 111.390 108.800 0.060 0.000 2.750 136 G HA2 -0.308 3.652 3.960 0.000 0.000 0.228 136 G HA3 -0.308 3.652 3.960 0.000 0.000 0.228 136 G C -0.592 174.346 174.900 0.063 0.000 1.367 136 G CA 0.218 45.353 45.100 0.058 0.000 0.871 136 G HN 0.813 nan 8.290 nan 0.000 0.560 137 R N -2.095 118.448 120.500 0.071 0.000 2.442 137 R HA 0.478 4.818 4.340 0.000 0.000 0.312 137 R C 1.197 177.564 176.300 0.112 0.000 0.869 137 R CA 1.004 57.150 56.100 0.077 0.000 1.043 137 R CB -0.218 30.119 30.300 0.061 0.000 1.433 137 R HN 1.562 nan 8.270 nan 0.000 0.634 138 G N 0.538 109.411 108.800 0.121 0.000 3.141 138 G HA2 0.311 4.271 3.960 0.000 0.000 0.218 138 G HA3 0.311 4.271 3.960 0.000 0.000 0.218 138 G C -0.093 174.854 174.900 0.080 0.000 1.170 138 G CA 0.162 45.361 45.100 0.165 0.000 0.769 138 G HN 0.170 nan 8.290 nan 0.000 0.546 139 L N -0.404 120.808 121.223 -0.020 0.000 2.422 139 L HA 0.579 4.919 4.340 0.000 0.000 0.264 139 L C -0.989 175.800 176.870 -0.135 0.000 0.984 139 L CA -0.776 53.916 54.840 -0.248 0.000 0.819 139 L CB 3.048 44.785 42.059 -0.536 0.000 1.330 139 L HN -0.001 nan 8.230 nan 0.000 0.410 140 E N 1.954 122.045 120.200 -0.181 0.000 2.281 140 E HA 0.590 4.940 4.350 0.000 0.000 0.266 140 E C -1.150 175.395 176.600 -0.092 0.000 0.893 140 E CA -0.681 55.697 56.400 -0.037 0.000 0.798 140 E CB 1.965 31.772 29.700 0.179 0.000 1.245 140 E HN 0.686 nan 8.360 nan 0.000 0.410 141 A N 4.328 127.122 122.820 -0.044 0.000 2.454 141 A HA 0.204 4.524 4.320 0.000 0.000 0.260 141 A C -0.184 177.430 177.584 0.050 0.000 1.106 141 A CA 0.066 52.110 52.037 0.013 0.000 0.780 141 A CB 0.345 19.394 19.000 0.081 0.000 1.044 141 A HN 0.699 nan 8.150 nan 0.000 0.498 142 Q N 2.362 122.192 119.800 0.051 0.000 2.907 142 Q HA 0.458 4.798 4.340 0.000 0.000 0.262 142 Q C 0.783 176.818 176.000 0.058 0.000 0.997 142 Q CA 0.181 56.019 55.803 0.058 0.000 0.797 142 Q CB 1.167 29.938 28.738 0.055 0.000 1.228 142 Q HN 1.526 nan 8.270 nan 0.000 0.466 143 G N 2.634 111.475 108.800 0.068 0.000 2.536 143 G HA2 -0.379 3.581 3.960 0.000 0.000 0.277 143 G HA3 -0.379 3.581 3.960 0.000 0.000 0.277 143 G C 0.332 175.268 174.900 0.060 0.000 1.155 143 G CA 0.343 45.469 45.100 0.044 0.000 0.960 143 G HN 0.678 nan 8.290 nan 0.000 0.544 144 D N 1.281 121.696 120.400 0.025 0.000 2.349 144 D HA 0.237 4.877 4.640 0.000 0.000 0.224 144 D C 1.444 177.830 176.300 0.143 0.000 1.029 144 D CA 1.114 55.128 54.000 0.023 0.000 0.879 144 D CB -0.216 40.559 40.800 -0.042 0.000 0.906 144 D HN 1.157 nan 8.370 nan 0.000 0.528 145 I N -3.273 117.372 120.570 0.125 0.000 3.170 145 I HA 0.674 4.844 4.170 0.000 0.000 0.312 145 I C -1.189 174.964 176.117 0.060 0.000 1.085 145 I CA -1.513 59.838 61.300 0.085 0.000 0.999 145 I CB 2.489 40.492 38.000 0.005 0.000 1.233 145 I HN -0.325 nan 8.210 nan 0.000 0.467 146 V N 2.856 122.747 119.914 -0.039 0.000 2.482 146 V HA 0.481 4.601 4.120 0.000 0.000 0.295 146 V C -0.038 175.883 176.094 -0.288 0.000 1.026 146 V CA -0.605 61.600 62.300 -0.159 0.000 0.856 146 V CB 1.286 32.986 31.823 -0.205 0.000 1.001 146 V HN 0.682 nan 8.190 nan 0.000 0.424 147 R N 2.483 122.759 120.500 -0.373 0.000 2.490 147 R HA 0.539 4.879 4.340 0.000 0.000 0.280 147 R C -0.811 174.994 176.300 -0.826 0.000 1.077 147 R CA -0.396 55.313 56.100 -0.653 0.000 1.065 147 R CB 1.582 31.361 30.300 -0.868 0.000 1.003 147 R HN 0.510 nan 8.270 nan 0.000 0.470 148 V N 2.946 122.377 119.914 -0.805 0.000 2.370 148 V HA 0.155 4.275 4.120 0.000 0.000 0.279 148 V C 0.024 175.781 176.094 -0.560 0.000 1.029 148 V CA -0.354 61.588 62.300 -0.595 0.000 0.870 148 V CB 1.261 32.873 31.823 -0.352 0.000 0.984 148 V HN 0.900 nan 8.190 nan 0.000 0.451 149 W N 0.522 121.795 121.300 -0.045 0.000 2.871 149 W HA 0.284 4.944 4.660 0.000 0.000 0.267 149 W C 0.036 176.573 176.519 0.030 0.000 1.180 149 W CA -0.433 56.910 57.345 -0.004 0.000 1.463 149 W CB 0.839 30.290 29.460 -0.015 0.000 0.966 149 W HN 0.414 nan 8.180 nan 0.000 0.605 150 D N 0.568 121.115 120.400 0.246 0.000 2.381 150 D HA 0.178 4.818 4.640 0.000 0.000 0.235 150 D C -0.167 176.248 176.300 0.192 0.000 1.068 150 D CA -0.001 54.117 54.000 0.196 0.000 0.832 150 D CB 1.545 42.448 40.800 0.172 0.000 1.101 150 D HN -0.349 nan 8.370 nan 0.000 0.515 151 T N 1.177 115.812 114.554 0.135 0.000 2.928 151 T HA 0.527 4.877 4.350 0.000 0.000 0.305 151 T C 0.597 175.273 174.700 -0.040 0.000 1.035 151 T CA 0.108 62.253 62.100 0.075 0.000 1.145 151 T CB 0.775 69.698 68.868 0.092 0.000 0.963 151 T HN 0.572 nan 8.240 nan 0.000 0.545 152 G N 1.696 110.393 108.800 -0.172 0.000 2.320 152 G HA2 0.430 4.390 3.960 0.000 0.000 0.296 152 G HA3 0.430 4.390 3.960 0.000 0.000 0.296 152 G C -1.712 172.918 174.900 -0.451 0.000 1.306 152 G CA -1.013 43.862 45.100 -0.374 0.000 0.836 152 G HN 0.695 nan 8.290 nan 0.000 0.517 153 I N 0.644 120.955 120.570 -0.432 0.000 2.336 153 I HA 0.478 4.648 4.170 0.000 0.000 0.292 153 I C -1.006 174.963 176.117 -0.247 0.000 0.991 153 I CA -0.595 60.567 61.300 -0.230 0.000 1.227 153 I CB 1.288 39.198 38.000 -0.150 0.000 1.366 153 I HN 0.382 nan 8.210 nan 0.000 0.466 154 Y N 5.480 125.820 120.300 0.067 0.000 2.425 154 Y HA 0.416 4.966 4.550 0.000 0.000 0.344 154 Y C -0.287 175.699 175.900 0.143 0.000 0.969 154 Y CA -0.973 57.209 58.100 0.137 0.000 1.052 154 Y CB 1.938 40.531 38.460 0.221 0.000 1.215 154 Y HN 0.365 nan 8.280 nan 0.000 0.451 155 L N 4.789 126.175 121.223 0.272 0.000 2.360 155 L HA 0.507 4.847 4.340 0.000 0.000 0.276 155 L C -1.325 175.687 176.870 0.237 0.000 1.121 155 L CA -0.275 54.690 54.840 0.207 0.000 0.845 155 L CB 0.399 42.555 42.059 0.161 0.000 1.143 155 L HN 0.582 nan 8.230 nan 0.000 0.452 156 L N 7.185 128.512 121.223 0.173 0.000 2.381 156 L HA 0.593 4.933 4.340 0.000 0.000 0.274 156 L C -1.410 175.455 176.870 -0.009 0.000 0.988 156 L CA -0.405 54.415 54.840 -0.034 0.000 0.824 156 L CB 1.469 43.595 42.059 0.112 0.000 1.263 156 L HN 0.623 nan 8.230 nan 0.000 0.410 157 Y N 1.895 122.099 120.300 -0.162 0.000 2.512 157 Y HA 0.863 5.413 4.550 -0.000 0.000 0.348 157 Y C -0.659 175.136 175.900 -0.176 0.000 0.990 157 Y CA -1.182 56.815 58.100 -0.171 0.000 1.033 157 Y CB 1.925 40.360 38.460 -0.041 0.000 1.259 157 Y HN 0.633 nan 8.280 nan 0.000 0.461 158 S N 2.590 118.213 115.700 -0.128 0.000 2.668 158 S HA 0.362 4.832 4.470 0.000 0.000 0.277 158 S C -1.700 172.699 174.600 -0.335 0.000 1.170 158 S CA -0.551 57.534 58.200 -0.193 0.000 0.994 158 S CB 1.382 64.533 63.200 -0.082 0.000 1.051 158 S HN 0.917 nan 8.310 nan 0.000 0.484 159 Q N 3.437 122.946 119.800 -0.485 0.000 2.309 159 Q HA 0.779 5.119 4.340 0.000 0.000 0.264 159 Q C -1.716 174.050 176.000 -0.389 0.000 1.008 159 Q CA -0.749 54.763 55.803 -0.485 0.000 0.853 159 Q CB 1.854 30.093 28.738 -0.831 0.000 1.314 159 Q HN 0.582 nan 8.270 nan 0.000 0.448 160 V N 4.182 123.927 119.914 -0.282 0.000 2.577 160 V HA 0.328 4.448 4.120 0.000 0.000 0.303 160 V C -1.093 174.691 176.094 -0.518 0.000 1.042 160 V CA -0.838 61.191 62.300 -0.451 0.000 0.872 160 V CB 1.677 33.123 31.823 -0.629 0.000 0.998 160 V HN 0.715 nan 8.190 nan 0.000 0.423 161 L N 6.165 127.111 121.223 -0.461 0.000 2.255 161 L HA 0.613 4.953 4.340 0.000 0.000 0.289 161 L C -0.740 175.786 176.870 -0.573 0.000 1.046 161 L CA 0.345 54.984 54.840 -0.335 0.000 0.816 161 L CB 0.104 42.074 42.059 -0.149 0.000 1.197 161 L HN 0.419 nan 8.230 nan 0.000 0.427 162 F N 4.097 123.908 119.950 -0.231 0.000 2.371 162 F HA 0.367 4.894 4.527 0.000 0.000 0.329 162 F C 1.356 176.912 175.800 -0.408 0.000 1.107 162 F CA -0.103 57.732 58.000 -0.276 0.000 1.137 162 F CB 0.810 39.734 39.000 -0.126 0.000 1.214 162 F HN 0.520 nan 8.300 nan 0.000 0.536 163 H N -1.299 117.831 119.070 0.100 0.000 3.017 163 H HA 0.128 4.684 4.556 0.000 0.000 0.255 163 H C -0.142 175.110 175.328 -0.127 0.000 0.990 163 H CA -0.035 55.934 56.048 -0.133 0.000 1.205 163 H CB 0.188 29.859 29.762 -0.152 0.000 1.460 163 H HN 0.505 nan 8.280 nan 0.000 0.478 164 D N 0.998 121.448 120.400 0.082 0.000 2.419 164 D HA 0.055 4.695 4.640 0.000 0.000 0.236 164 D C 1.155 177.443 176.300 -0.020 0.000 1.165 164 D CA 0.360 54.375 54.000 0.025 0.000 0.882 164 D CB 1.642 42.462 40.800 0.033 0.000 1.201 164 D HN 0.186 nan 8.370 nan 0.000 0.443 165 V N 1.497 121.394 119.914 -0.028 0.000 3.415 165 V HA 0.017 4.137 4.120 0.000 0.000 0.325 165 V C 1.142 177.215 176.094 -0.035 0.000 1.313 165 V CA 0.217 62.497 62.300 -0.033 0.000 1.228 165 V CB -0.536 31.269 31.823 -0.029 0.000 1.131 165 V HN 0.323 nan 8.190 nan 0.000 0.433 166 T N -0.491 114.038 114.554 -0.042 0.000 2.855 166 T HA 0.374 4.724 4.350 0.000 0.000 0.314 166 T C 1.456 176.121 174.700 -0.059 0.000 1.077 166 T CA 0.711 62.781 62.100 -0.049 0.000 1.095 166 T CB 0.890 69.723 68.868 -0.059 0.000 0.987 166 T HN 0.805 nan 8.240 nan 0.000 0.546 167 F N -0.082 119.836 119.950 -0.053 0.000 2.069 167 F HA 0.279 4.806 4.527 0.000 0.000 0.298 167 F C 1.655 177.413 175.800 -0.069 0.000 1.113 167 F CA 1.151 59.121 58.000 -0.051 0.000 1.214 167 F CB -1.342 37.634 39.000 -0.041 0.000 0.978 167 F HN 0.979 nan 8.300 nan 0.000 0.474 168 T N -1.095 113.408 114.554 -0.086 0.000 2.909 168 T HA 0.680 5.030 4.350 0.000 0.000 0.299 168 T C -0.624 173.973 174.700 -0.172 0.000 1.073 168 T CA -0.641 61.389 62.100 -0.117 0.000 0.999 168 T CB 1.817 70.632 68.868 -0.088 0.000 1.098 168 T HN 0.544 nan 8.240 nan 0.000 0.477 169 M N 0.647 120.084 119.600 -0.271 0.000 2.773 169 M HA 0.673 5.153 4.480 0.000 0.000 0.270 169 M C -0.664 175.308 176.300 -0.545 0.000 1.238 169 M CA -0.253 54.803 55.300 -0.407 0.000 0.832 169 M CB 2.569 34.839 32.600 -0.550 0.000 1.672 169 M HN 1.258 nan 8.290 nan 0.000 0.480 170 G N 0.698 109.202 108.800 -0.494 0.000 2.322 170 G HA2 0.424 4.384 3.960 0.000 0.000 0.295 170 G HA3 0.424 4.384 3.960 0.000 0.000 0.295 170 G C -2.512 172.470 174.900 0.137 0.000 1.369 170 G CA -0.847 44.121 45.100 -0.218 0.000 0.821 170 G HN 0.694 nan 8.290 nan 0.000 0.536 171 Q N -1.041 118.886 119.800 0.211 0.000 2.266 171 Q HA 0.764 5.104 4.340 0.000 0.000 0.261 171 Q C -1.104 174.890 176.000 -0.010 0.000 0.985 171 Q CA -1.118 54.763 55.803 0.131 0.000 0.873 171 Q CB 2.991 31.796 28.738 0.112 0.000 1.306 171 Q HN 0.377 nan 8.270 nan 0.000 0.447 172 V N 2.114 121.984 119.914 -0.073 0.000 2.380 172 V HA 0.266 4.386 4.120 0.000 0.000 0.286 172 V C -0.703 175.238 176.094 -0.254 0.000 1.015 172 V CA -0.807 61.401 62.300 -0.154 0.000 0.834 172 V CB 1.671 33.435 31.823 -0.098 0.000 1.009 172 V HN 0.664 nan 8.190 nan 0.000 0.428 173 V N 4.784 124.407 119.914 -0.486 0.000 2.364 173 V HA 0.634 4.754 4.120 0.000 0.000 0.272 173 V C 0.295 176.090 176.094 -0.499 0.000 1.036 173 V CA -0.020 61.920 62.300 -0.601 0.000 0.880 173 V CB 1.331 32.458 31.823 -1.160 0.000 0.991 173 V HN 0.972 nan 8.190 nan 0.000 0.460 174 S N 4.944 120.456 115.700 -0.313 0.000 2.667 174 S HA 0.874 5.344 4.470 0.000 0.000 0.292 174 S C -0.604 173.887 174.600 -0.182 0.000 1.126 174 S CA -1.167 56.892 58.200 -0.235 0.000 0.881 174 S CB 2.401 65.505 63.200 -0.159 0.000 1.132 174 S HN 0.874 nan 8.310 nan 0.000 0.492 175 R N 0.089 120.503 120.500 -0.143 0.000 2.750 175 R HA 0.687 5.027 4.340 0.000 0.000 0.281 175 R C -1.436 174.824 176.300 -0.067 0.000 0.972 175 R CA -0.621 55.422 56.100 -0.095 0.000 0.912 175 R CB 1.677 31.937 30.300 -0.066 0.000 1.187 175 R HN 0.760 nan 8.270 nan 0.000 0.464 176 E N 1.892 122.056 120.200 -0.059 0.000 2.216 176 E HA 0.344 4.694 4.350 0.000 0.000 0.260 176 E C -0.669 175.907 176.600 -0.039 0.000 0.880 176 E CA -0.716 55.656 56.400 -0.046 0.000 0.765 176 E CB 1.704 31.376 29.700 -0.047 0.000 1.174 176 E HN 0.829 nan 8.360 nan 0.000 0.417 177 G N 2.605 111.387 108.800 -0.030 0.000 3.411 177 G HA2 -0.036 3.924 3.960 0.000 0.000 0.186 177 G HA3 -0.036 3.924 3.960 0.000 0.000 0.186 177 G C -0.180 174.703 174.900 -0.028 0.000 1.766 177 G CA -0.355 44.728 45.100 -0.029 0.000 0.971 177 G HN 0.551 nan 8.290 nan 0.000 0.590 178 Q N 1.281 121.060 119.800 -0.034 0.000 2.257 178 Q HA 0.281 4.621 4.340 0.000 0.000 0.273 178 Q C 1.057 177.043 176.000 -0.024 0.000 1.153 178 Q CA 0.069 55.857 55.803 -0.025 0.000 0.922 178 Q CB -0.090 28.630 28.738 -0.029 0.000 1.242 178 Q HN 0.589 nan 8.270 nan 0.000 0.409 179 G N 5.489 114.278 108.800 -0.018 0.000 2.082 179 G HA2 -0.259 3.701 3.960 0.000 0.000 0.269 179 G HA3 -0.259 3.701 3.960 0.000 0.000 0.269 179 G C -0.362 174.525 174.900 -0.020 0.000 0.578 179 G CA 0.585 45.674 45.100 -0.018 0.000 1.011 179 G HN 0.678 nan 8.290 nan 0.000 0.395 180 R N 0.401 120.887 120.500 -0.025 0.000 3.039 180 R HA 0.154 4.494 4.340 0.000 0.000 0.264 180 R C 0.196 176.480 176.300 -0.028 0.000 1.708 180 R CA -0.851 55.234 56.100 -0.024 0.000 1.134 180 R CB 1.282 31.569 30.300 -0.023 0.000 1.386 180 R HN 0.501 nan 8.270 nan 0.000 0.477 181 R N 1.924 122.406 120.500 -0.031 0.000 2.641 181 R HA 0.176 4.516 4.340 0.000 0.000 0.269 181 R C -0.636 175.640 176.300 -0.039 0.000 1.074 181 R CA 0.081 56.157 56.100 -0.039 0.000 1.133 181 R CB 1.073 31.346 30.300 -0.044 0.000 1.029 181 R HN 0.594 nan 8.270 nan 0.000 0.488 182 E N 1.986 122.156 120.200 -0.050 0.000 2.256 182 E HA 0.198 4.548 4.350 0.000 0.000 0.268 182 E C -1.412 175.134 176.600 -0.089 0.000 0.877 182 E CA -0.779 55.591 56.400 -0.050 0.000 0.757 182 E CB 1.925 31.607 29.700 -0.030 0.000 1.183 182 E HN 0.625 nan 8.360 nan 0.000 0.418 183 T N 5.374 119.878 114.554 -0.083 0.000 2.761 183 T HA 0.177 4.527 4.350 0.000 0.000 0.296 183 T C 1.290 175.905 174.700 -0.142 0.000 0.934 183 T CA -0.168 61.857 62.100 -0.125 0.000 1.091 183 T CB 0.523 69.342 68.868 -0.082 0.000 0.896 183 T HN 0.480 nan 8.240 nan 0.000 0.515 184 L N 2.671 123.719 121.223 -0.293 0.000 2.071 184 L HA 0.264 4.604 4.340 0.000 0.000 0.201 184 L C 0.477 177.336 176.870 -0.018 0.000 1.076 184 L CA 0.951 55.524 54.840 -0.445 0.000 0.755 184 L CB -0.107 41.349 42.059 -1.004 0.000 0.915 184 L HN 0.670 nan 8.230 nan 0.000 0.445 185 F N -1.030 118.829 119.950 -0.153 0.000 2.711 185 F HA 0.663 5.190 4.527 -0.000 0.000 0.313 185 F C -0.667 175.119 175.800 -0.023 0.000 1.141 185 F CA -1.590 56.413 58.000 0.005 0.000 0.941 185 F CB 1.162 40.231 39.000 0.114 0.000 1.349 185 F HN -0.107 nan 8.300 nan 0.000 0.464 186 R N 0.632 121.230 120.500 0.163 0.000 2.799 186 R HA 0.823 5.163 4.340 0.000 0.000 0.270 186 R C -2.195 174.201 176.300 0.160 0.000 1.010 186 R CA -0.746 55.388 56.100 0.056 0.000 0.916 186 R CB 1.517 31.817 30.300 0.000 0.000 1.228 186 R HN 1.029 nan 8.270 nan 0.000 0.469 187 c N 2.457 121.125 118.600 0.114 0.000 2.498 187 c HA 0.782 5.352 4.570 0.000 0.000 0.316 187 c C -0.810 173.319 174.090 0.064 0.000 1.209 187 c CA -0.501 55.901 56.329 0.122 0.000 1.518 187 c CB 0.269 42.874 42.510 0.158 0.000 2.147 187 c HN 0.770 nan 8.230 nan 0.000 0.483 188 I N 4.580 125.171 120.570 0.036 0.000 2.686 188 I HA 0.816 4.986 4.170 0.000 0.000 0.295 188 I C 0.023 176.118 176.117 -0.035 0.000 1.114 188 I CA -0.627 60.656 61.300 -0.029 0.000 1.038 188 I CB 1.744 39.729 38.000 -0.024 0.000 1.238 188 I HN 0.804 nan 8.210 nan 0.000 0.420 189 R N 2.855 123.297 120.500 -0.098 0.000 2.584 189 R HA 0.756 5.096 4.340 0.000 0.000 0.276 189 R C -0.725 175.513 176.300 -0.103 0.000 1.046 189 R CA -0.661 55.395 56.100 -0.074 0.000 0.906 189 R CB 1.371 31.643 30.300 -0.046 0.000 1.215 189 R HN 0.697 nan 8.270 nan 0.000 0.449 199 Y N 1.484 121.858 120.300 0.123 0.000 2.341 199 Y HA 0.697 5.247 4.550 0.000 0.000 0.340 199 Y C -0.133 175.821 175.900 0.090 0.000 0.997 199 Y CA -0.441 57.736 58.100 0.128 0.000 1.149 199 Y CB 1.058 39.605 38.460 0.145 0.000 1.171 199 Y HN 0.443 nan 8.280 nan 0.000 0.494 200 N N 0.749 119.578 118.700 0.216 0.000 2.600 200 N HA 0.283 5.023 4.740 0.000 0.000 0.272 200 N C -1.459 174.169 175.510 0.197 0.000 1.095 200 N CA -0.597 52.559 53.050 0.177 0.000 0.993 200 N CB 1.408 39.980 38.487 0.140 0.000 1.603 200 N HN 0.485 nan 8.380 nan 0.000 0.526 201 S N 0.501 116.298 115.700 0.161 0.000 2.617 201 S HA 0.677 5.147 4.470 0.000 0.000 0.283 201 S C -0.514 174.202 174.600 0.192 0.000 1.189 201 S CA -0.584 57.702 58.200 0.143 0.000 1.036 201 S CB 1.469 64.732 63.200 0.106 0.000 1.014 201 S HN 0.580 nan 8.310 nan 0.000 0.522 202 c N 3.519 122.246 118.600 0.211 0.000 2.383 202 c HA 0.632 5.202 4.570 0.000 0.000 0.330 202 c C -1.338 172.870 174.090 0.196 0.000 1.168 202 c CA -0.600 55.871 56.329 0.237 0.000 1.374 202 c CB -0.475 42.250 42.510 0.358 0.000 2.014 202 c HN 0.933 nan 8.230 nan 0.000 0.439 203 Y N 4.135 124.486 120.300 0.085 0.000 2.377 203 Y HA 0.722 5.272 4.550 -0.000 0.000 0.339 203 Y C 0.066 176.032 175.900 0.109 0.000 1.011 203 Y CA 0.287 58.433 58.100 0.077 0.000 1.093 203 Y CB 1.570 40.071 38.460 0.068 0.000 1.201 203 Y HN 0.676 nan 8.280 nan 0.000 0.455 204 S N 3.603 119.143 115.700 -0.266 0.000 2.607 204 S HA 0.951 5.421 4.470 0.000 0.000 0.273 204 S C -1.758 172.550 174.600 -0.487 0.000 1.148 204 S CA 0.018 58.140 58.200 -0.129 0.000 0.833 204 S CB 1.301 64.605 63.200 0.173 0.000 1.130 204 S HN 1.313 nan 8.310 nan 0.000 0.470 205 A N 0.587 123.041 122.820 -0.610 0.000 2.599 205 A HA 0.895 5.215 4.320 0.000 0.000 0.294 205 A C -0.232 176.957 177.584 -0.658 0.000 1.055 205 A CA -0.107 51.493 52.037 -0.728 0.000 0.683 205 A CB 0.788 19.695 19.000 -0.156 0.000 1.278 205 A HN 1.746 nan 8.150 nan 0.000 0.412 206 G N -1.050 107.458 108.800 -0.486 0.000 2.600 206 G HA2 0.646 4.606 3.960 0.000 0.000 0.293 206 G HA3 0.646 4.606 3.960 0.000 0.000 0.293 206 G C -1.806 172.924 174.900 -0.283 0.000 1.408 206 G CA -0.191 44.714 45.100 -0.326 0.000 0.782 206 G HN 1.370 nan 8.290 nan 0.000 0.482 207 V N 0.244 119.791 119.914 -0.612 0.000 2.459 207 V HA 0.797 4.917 4.120 0.000 0.000 0.295 207 V C -1.094 174.575 176.094 -0.709 0.000 1.029 207 V CA -0.402 61.669 62.300 -0.382 0.000 0.874 207 V CB 0.840 32.539 31.823 -0.207 0.000 0.985 207 V HN 0.541 nan 8.190 nan 0.000 0.438 208 F N 1.923 121.958 119.950 0.141 0.000 2.608 208 F HA 0.399 4.926 4.527 0.000 0.000 0.309 208 F C -0.093 175.826 175.800 0.198 0.000 1.103 208 F CA -0.747 57.357 58.000 0.173 0.000 0.954 208 F CB 1.528 40.642 39.000 0.191 0.000 1.267 208 F HN 0.472 nan 8.300 nan 0.000 0.444 209 H N 4.586 123.817 119.070 0.269 0.000 2.864 209 H HA 0.457 5.013 4.556 0.000 0.000 0.281 209 H C -1.088 174.288 175.328 0.080 0.000 1.093 209 H CA 0.215 56.330 56.048 0.112 0.000 1.453 209 H CB 0.288 30.077 29.762 0.045 0.000 1.462 209 H HN 0.537 nan 8.280 nan 0.000 0.480 210 L N 6.061 127.395 121.223 0.185 0.000 2.325 210 L HA 0.338 4.678 4.340 0.000 0.000 0.278 210 L C 0.351 177.220 176.870 -0.002 0.000 1.023 210 L CA -0.846 54.091 54.840 0.162 0.000 0.811 210 L CB 1.692 43.838 42.059 0.145 0.000 1.249 210 L HN 0.592 nan 8.230 nan 0.000 0.431 211 H N 1.025 120.217 119.070 0.202 0.000 2.616 211 H HA 0.243 4.799 4.556 0.000 0.000 0.353 211 H C -0.703 174.678 175.328 0.088 0.000 1.170 211 H CA -0.816 55.335 56.048 0.171 0.000 1.212 211 H CB 1.941 31.794 29.762 0.152 0.000 1.653 211 H HN 0.570 nan 8.280 nan 0.000 0.537 212 Q N -0.068 119.867 119.800 0.226 0.000 2.392 212 Q HA 0.294 4.634 4.340 0.000 0.000 0.262 212 Q C 0.667 176.751 176.000 0.140 0.000 1.003 212 Q CA 0.249 56.160 55.803 0.179 0.000 0.888 212 Q CB 0.694 29.582 28.738 0.250 0.000 1.260 212 Q HN 0.955 nan 8.270 nan 0.000 0.435 213 G N 1.624 110.453 108.800 0.048 0.000 2.241 213 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 213 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 213 G C -0.394 174.439 174.900 -0.111 0.000 0.998 213 G CA 0.120 45.218 45.100 -0.003 0.000 0.621 213 G HN 0.734 nan 8.290 nan 0.000 0.519 214 D N 0.464 120.804 120.400 -0.100 0.000 2.399 214 D HA 0.447 5.087 4.640 0.000 0.000 0.241 214 D C 0.564 176.743 176.300 -0.202 0.000 1.133 214 D CA 0.150 54.091 54.000 -0.099 0.000 0.890 214 D CB 1.311 42.093 40.800 -0.031 0.000 1.201 214 D HN 0.508 nan 8.370 nan 0.000 0.432 215 I N 2.277 122.757 120.570 -0.150 0.000 2.404 215 I HA 0.279 4.449 4.170 0.000 0.000 0.293 215 I C -1.087 174.957 176.117 -0.122 0.000 0.992 215 I CA -0.728 60.476 61.300 -0.160 0.000 1.149 215 I CB 0.845 38.776 38.000 -0.116 0.000 1.315 215 I HN 0.085 nan 8.210 nan 0.000 0.446 216 I N 6.604 127.101 120.570 -0.122 0.000 2.377 216 I HA 0.383 4.553 4.170 0.000 0.000 0.293 216 I C 0.106 176.192 176.117 -0.050 0.000 0.987 216 I CA -0.250 61.001 61.300 -0.082 0.000 1.185 216 I CB 1.545 39.528 38.000 -0.029 0.000 1.341 216 I HN 0.592 nan 8.210 nan 0.000 0.455 217 T N 2.659 117.175 114.554 -0.064 0.000 2.907 217 T HA 0.732 5.082 4.350 0.000 0.000 0.292 217 T C -0.492 174.180 174.700 -0.045 0.000 1.043 217 T CA -0.780 61.307 62.100 -0.022 0.000 1.003 217 T CB 2.436 71.285 68.868 -0.031 0.000 1.084 217 T HN 0.181 nan 8.240 nan 0.000 0.483 218 V N 2.252 122.194 119.914 0.046 0.000 2.357 218 V HA 0.450 4.570 4.120 0.000 0.000 0.281 218 V C -0.236 175.877 176.094 0.033 0.000 1.015 218 V CA -0.745 61.574 62.300 0.032 0.000 0.827 218 V CB 0.777 32.704 31.823 0.174 0.000 1.018 218 V HN 0.819 nan 8.190 nan 0.000 0.432 219 K N 4.380 124.769 120.400 -0.018 0.000 2.208 219 K HA 0.768 5.088 4.320 0.000 0.000 0.247 219 K C -1.086 175.517 176.600 0.005 0.000 0.953 219 K CA -0.762 55.518 56.287 -0.012 0.000 0.837 219 K CB 2.866 35.349 32.500 -0.028 0.000 1.131 219 K HN 0.455 nan 8.250 nan 0.000 0.431 220 I N 3.164 123.747 120.570 0.022 0.000 2.389 220 I HA 0.214 4.384 4.170 0.000 0.000 0.288 220 I C -1.909 174.221 176.117 0.021 0.000 0.999 220 I CA -2.327 59.008 61.300 0.058 0.000 1.129 220 I CB 2.065 40.146 38.000 0.135 0.000 1.288 220 I HN 0.376 nan 8.210 nan 0.000 0.444 221 P HA -0.026 nan 4.420 nan 0.000 0.239 221 P C 0.227 177.519 177.300 -0.013 0.000 1.184 221 P CA 0.532 63.624 63.100 -0.013 0.000 0.760 221 P CB -0.056 31.629 31.700 -0.024 0.000 0.884 222 R N 0.196 120.693 120.500 -0.005 0.000 2.540 222 R HA 0.779 5.119 4.340 0.000 0.000 0.287 222 R C 0.224 176.525 176.300 0.001 0.000 0.980 222 R CA -0.430 55.667 56.100 -0.007 0.000 0.966 222 R CB 0.154 30.448 30.300 -0.010 0.000 1.106 222 R HN 0.131 nan 8.270 nan 0.000 0.480 223 A N 1.504 124.321 122.820 -0.005 0.000 2.371 223 A HA 0.450 4.770 4.320 0.000 0.000 0.257 223 A C 0.118 177.702 177.584 -0.000 0.000 1.089 223 A CA -0.055 51.978 52.037 -0.005 0.000 0.794 223 A CB 0.068 19.062 19.000 -0.009 0.000 1.029 223 A HN 1.136 nan 8.150 nan 0.000 0.488 224 N N -1.133 117.565 118.700 -0.003 0.000 2.714 224 N HA -0.182 4.558 4.740 0.000 0.000 0.252 224 N C 0.106 175.624 175.510 0.013 0.000 1.014 224 N CA 1.076 54.125 53.050 -0.001 0.000 0.735 224 N CB -1.532 36.953 38.487 -0.003 0.000 0.924 224 N HN 1.122 nan 8.380 nan 0.000 0.540 225 A N 0.534 123.369 122.820 0.025 0.000 2.450 225 A HA 0.200 4.520 4.320 0.000 0.000 0.255 225 A C 0.707 178.331 177.584 0.066 0.000 1.096 225 A CA -0.070 52.003 52.037 0.061 0.000 0.778 225 A CB 0.449 19.510 19.000 0.101 0.000 1.031 225 A HN 0.229 nan 8.150 nan 0.000 0.494 226 K N 2.571 123.030 120.400 0.098 0.000 2.292 226 K HA 0.429 4.749 4.320 0.000 0.000 0.290 226 K C -0.920 175.796 176.600 0.192 0.000 1.083 226 K CA 0.383 56.756 56.287 0.142 0.000 0.918 226 K CB 0.189 32.775 32.500 0.143 0.000 1.089 226 K HN 0.607 nan 8.250 nan 0.000 0.473 227 L N 0.656 121.968 121.223 0.148 0.000 2.333 227 L HA 0.387 4.727 4.340 0.000 0.000 0.263 227 L C 0.174 177.130 176.870 0.143 0.000 1.014 227 L CA -1.092 53.720 54.840 -0.047 0.000 0.820 227 L CB 1.890 43.824 42.059 -0.209 0.000 1.352 227 L HN 0.358 nan 8.230 nan 0.000 0.421 228 S N 0.305 116.017 115.700 0.020 0.000 2.548 228 S HA 0.273 4.743 4.470 0.000 0.000 0.277 228 S C 0.628 175.244 174.600 0.026 0.000 1.315 228 S CA -0.398 57.956 58.200 0.258 0.000 1.050 228 S CB 0.624 63.928 63.200 0.172 0.000 0.918 228 S HN 0.579 nan 8.310 nan 0.000 0.497 229 L N 4.544 125.783 121.223 0.027 0.000 2.509 229 L HA 0.176 4.516 4.340 0.000 0.000 0.222 229 L C 0.882 177.727 176.870 -0.042 0.000 1.123 229 L CA 0.129 54.945 54.840 -0.040 0.000 0.856 229 L CB -0.065 41.973 42.059 -0.036 0.000 0.985 229 L HN 0.749 nan 8.230 nan 0.000 0.456 230 S N -0.432 115.237 115.700 -0.052 0.000 2.549 230 S HA 0.126 4.596 4.470 0.000 0.000 0.286 230 S C -1.625 172.856 174.600 -0.199 0.000 1.314 230 S CA -1.038 57.049 58.200 -0.187 0.000 1.062 230 S CB 0.469 63.508 63.200 -0.269 0.000 0.865 230 S HN 0.038 nan 8.310 nan 0.000 0.498 231 P HA -0.008 nan 4.420 nan 0.000 0.225 231 P C 0.527 177.940 177.300 0.188 0.000 1.156 231 P CA 1.133 64.259 63.100 0.042 0.000 0.787 231 P CB -0.297 31.452 31.700 0.081 0.000 0.802 232 H N -3.126 116.106 119.070 0.271 0.000 2.539 232 H HA 0.391 4.947 4.556 0.000 0.000 0.269 232 H C 1.809 177.368 175.328 0.386 0.000 0.980 232 H CA 0.678 56.906 56.048 0.300 0.000 1.152 232 H CB -0.837 29.023 29.762 0.163 0.000 1.407 232 H HN 0.047 nan 8.280 nan 0.000 0.564 233 G N 0.002 108.967 108.800 0.273 0.000 2.645 233 G HA2 0.070 4.030 3.960 0.000 0.000 0.207 233 G HA3 0.070 4.030 3.960 0.000 0.000 0.207 233 G C 0.263 175.185 174.900 0.037 0.000 1.145 233 G CA 0.196 45.408 45.100 0.187 0.000 0.831 233 G HN 0.353 nan 8.290 nan 0.000 0.563 234 T N 1.140 115.726 114.554 0.055 0.000 2.824 234 T HA 0.614 4.964 4.350 0.000 0.000 0.282 234 T C -1.288 173.548 174.700 0.227 0.000 0.993 234 T CA -0.269 61.803 62.100 -0.046 0.000 0.967 234 T CB 1.566 70.400 68.868 -0.056 0.000 0.960 234 T HN 0.411 nan 8.240 nan 0.000 0.441 235 F N 1.439 121.523 119.950 0.225 0.000 2.746 235 F HA 0.769 5.296 4.527 0.000 0.000 0.311 235 F C -2.434 173.199 175.800 -0.277 0.000 1.135 235 F CA -1.625 56.406 58.000 0.050 0.000 0.954 235 F CB 0.722 39.719 39.000 -0.004 0.000 1.276 235 F HN 0.480 nan 8.300 nan 0.000 0.440 236 L N 1.844 122.732 121.223 -0.558 0.000 2.381 236 L HA 1.064 5.404 4.340 0.000 0.000 0.268 236 L C -0.498 175.853 176.870 -0.866 0.000 0.997 236 L CA -0.271 54.057 54.840 -0.853 0.000 0.818 236 L CB 2.110 43.299 42.059 -1.450 0.000 1.310 236 L HN 1.210 nan 8.230 nan 0.000 0.416 237 G N 2.302 110.305 108.800 -1.329 0.000 2.692 237 G HA2 0.688 4.648 3.960 0.000 0.000 0.291 237 G HA3 0.688 4.648 3.960 0.000 0.000 0.291 237 G C -2.112 171.996 174.900 -1.319 0.000 1.423 237 G CA -0.445 43.867 45.100 -1.314 0.000 0.843 237 G HN 0.356 nan 8.290 nan 0.000 0.486 238 F N -0.426 119.389 119.950 -0.225 0.000 2.581 238 F HA 0.630 5.157 4.527 0.000 0.000 0.311 238 F C -0.280 175.641 175.800 0.202 0.000 1.113 238 F CA -0.955 57.055 58.000 0.016 0.000 0.935 238 F CB 2.897 41.875 39.000 -0.037 0.000 1.232 238 F HN 0.316 nan 8.300 nan 0.000 0.445 239 V N 2.548 122.726 119.914 0.439 0.000 2.482 239 V HA 0.328 4.448 4.120 0.000 0.000 0.295 239 V C -0.338 175.941 176.094 0.309 0.000 1.026 239 V CA -1.203 61.293 62.300 0.328 0.000 0.856 239 V CB 1.748 33.684 31.823 0.189 0.000 1.001 239 V HN 0.691 nan 8.190 nan 0.000 0.424 240 K N 4.729 125.267 120.400 0.230 0.000 2.322 240 K HA 0.583 4.903 4.320 0.000 0.000 0.283 240 K C -0.859 175.760 176.600 0.032 0.000 1.042 240 K CA -0.212 55.980 56.287 -0.157 0.000 0.958 240 K CB 0.620 32.975 32.500 -0.242 0.000 0.984 240 K HN 0.581 nan 8.250 nan 0.000 0.473 241 L N 0.000 121.172 121.223 -0.085 0.000 2.949 241 L HA 0.000 4.340 4.340 0.000 0.000 0.249 241 L CA 0.000 54.873 54.840 0.054 0.000 0.813 241 L CB 0.000 42.078 42.059 0.032 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502