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 1q81_1_Z DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV 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 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.711 174.700 0.019 0.000 1.109 95 T CA 0.000 62.108 62.100 0.014 0.000 1.349 95 T CB 0.000 68.875 68.868 0.011 0.000 0.612 96 E N 1.522 121.735 120.200 0.023 0.000 2.336 96 E HA 0.726 5.076 4.350 0.000 0.000 0.267 96 E C -1.052 175.576 176.600 0.047 0.000 0.906 96 E CA -1.148 55.272 56.400 0.034 0.000 0.781 96 E CB 1.596 31.315 29.700 0.032 0.000 1.261 96 E HN 0.141 nan 8.360 nan 0.000 0.436 97 L N 1.595 122.864 121.223 0.076 0.000 2.397 97 L HA 0.237 4.577 4.340 0.000 0.000 0.271 97 L C 0.040 176.977 176.870 0.111 0.000 1.148 97 L CA -0.245 54.670 54.840 0.126 0.000 0.825 97 L CB 0.539 42.723 42.059 0.209 0.000 1.117 97 L HN 0.496 nan 8.230 nan 0.000 0.456 98 Q N 2.364 122.183 119.800 0.033 0.000 2.263 98 Q HA 0.464 4.804 4.340 0.000 0.000 0.262 98 Q C -0.888 174.907 176.000 -0.342 0.000 0.984 98 Q CA -0.530 55.210 55.803 -0.105 0.000 0.813 98 Q CB 2.387 31.084 28.738 -0.069 0.000 1.299 98 Q HN 0.738 nan 8.270 nan 0.000 0.428 99 A N 2.970 125.362 122.820 -0.713 0.000 2.371 99 A HA 0.528 4.848 4.320 0.000 0.000 0.257 99 A C 0.201 177.548 177.584 -0.396 0.000 1.089 99 A CA -0.240 51.237 52.037 -0.934 0.000 0.794 99 A CB 0.502 18.724 19.000 -1.297 0.000 1.029 99 A HN 0.639 nan 8.150 nan 0.000 0.488 100 R N 0.650 120.984 120.500 -0.275 0.000 2.649 100 R HA 0.525 4.865 4.340 0.000 0.000 0.270 100 R C 0.950 177.169 176.300 -0.135 0.000 1.105 100 R CA 0.608 56.614 56.100 -0.156 0.000 1.193 100 R CB 0.230 30.467 30.300 -0.106 0.000 1.120 100 R HN 1.561 nan 8.270 nan 0.000 0.561 101 G N 0.255 108.997 108.800 -0.097 0.000 2.804 101 G HA2 -0.276 3.684 3.960 0.000 0.000 0.230 101 G HA3 -0.276 3.684 3.960 0.000 0.000 0.230 101 G C -0.258 174.595 174.900 -0.078 0.000 1.386 101 G CA -0.704 44.346 45.100 -0.084 0.000 0.875 101 G HN 0.494 nan 8.290 nan 0.000 0.557 102 L N 1.177 122.359 121.223 -0.068 0.000 2.416 102 L HA 0.190 4.530 4.340 0.000 0.000 0.243 102 L C 2.166 179.006 176.870 -0.050 0.000 1.373 102 L CA 0.231 55.042 54.840 -0.048 0.000 1.227 102 L CB -0.631 41.407 42.059 -0.035 0.000 1.428 102 L HN 0.690 nan 8.230 nan 0.000 0.425 103 T N -0.339 114.183 114.554 -0.053 0.000 2.788 103 T HA -0.125 4.225 4.350 0.000 0.000 0.268 103 T C 1.652 176.356 174.700 0.005 0.000 1.044 103 T CA 1.333 63.411 62.100 -0.037 0.000 1.139 103 T CB 0.018 68.860 68.868 -0.044 0.000 0.867 103 T HN 0.451 nan 8.240 nan 0.000 0.454 104 E N 1.047 121.255 120.200 0.013 0.000 2.482 104 E HA 0.085 4.435 4.350 0.000 0.000 0.196 104 E C 0.832 177.473 176.600 0.068 0.000 1.047 104 E CA 0.163 56.586 56.400 0.038 0.000 0.869 104 E CB -0.081 29.634 29.700 0.023 0.000 0.836 104 E HN 0.464 nan 8.360 nan 0.000 0.520 105 K N 1.245 121.696 120.400 0.085 0.000 2.448 105 K HA 0.040 4.360 4.320 0.000 0.000 0.278 105 K C -0.391 176.386 176.600 0.294 0.000 1.009 105 K CA 0.575 56.959 56.287 0.161 0.000 0.995 105 K CB 0.498 33.096 32.500 0.164 0.000 0.917 105 K HN -0.182 nan 8.250 nan 0.000 0.481 106 T N 5.873 120.528 114.554 0.168 0.000 2.863 106 T HA 0.417 4.767 4.350 0.000 0.000 0.285 106 T C -2.475 172.054 174.700 -0.286 0.000 1.009 106 T CA -1.327 60.756 62.100 -0.028 0.000 0.989 106 T CB 1.770 70.609 68.868 -0.048 0.000 1.004 106 T HN 0.550 nan 8.240 nan 0.000 0.455 107 P HA 0.300 nan 4.420 nan 0.000 0.278 107 P C -1.330 175.769 177.300 -0.335 0.000 1.258 107 P CA -0.563 62.076 63.100 -0.768 0.000 0.811 107 P CB 0.821 31.811 31.700 -1.184 0.000 1.063 108 D N 1.786 122.063 120.400 -0.205 0.000 2.329 108 D HA 0.351 4.991 4.640 0.000 0.000 0.232 108 D C -0.552 175.684 176.300 -0.107 0.000 1.088 108 D CA -0.368 53.560 54.000 -0.120 0.000 0.835 108 D CB 1.069 41.827 40.800 -0.070 0.000 1.078 108 D HN 0.246 nan 8.370 nan 0.000 0.495 109 L N 1.349 122.515 121.223 -0.094 0.000 2.333 109 L HA 0.335 4.675 4.340 0.000 0.000 0.269 109 L C 0.961 177.801 176.870 -0.049 0.000 1.010 109 L CA -1.056 53.740 54.840 -0.072 0.000 0.818 109 L CB 2.011 44.024 42.059 -0.077 0.000 1.306 109 L HN 0.498 nan 8.230 nan 0.000 0.430 110 S N -0.901 114.777 115.700 -0.036 0.000 2.589 110 S HA 0.045 4.515 4.470 0.000 0.000 0.265 110 S C 0.583 175.168 174.600 -0.026 0.000 1.342 110 S CA -0.591 57.593 58.200 -0.027 0.000 1.005 110 S CB 0.767 63.955 63.200 -0.019 0.000 0.909 110 S HN 0.636 nan 8.310 nan 0.000 0.555 111 D N 0.656 121.043 120.400 -0.022 0.000 2.149 111 D HA -0.140 4.500 4.640 0.000 0.000 0.198 111 D C 1.725 178.014 176.300 -0.018 0.000 0.990 111 D CA 1.668 55.656 54.000 -0.020 0.000 0.839 111 D CB -0.202 40.589 40.800 -0.016 0.000 0.948 111 D HN 0.774 nan 8.370 nan 0.000 0.460 112 E N 1.118 121.309 120.200 -0.015 0.000 2.047 112 E HA -0.147 4.203 4.350 0.000 0.000 0.191 112 E C 1.445 178.038 176.600 -0.012 0.000 0.987 112 E CA 1.233 57.626 56.400 -0.011 0.000 0.799 112 E CB -0.067 29.628 29.700 -0.009 0.000 0.752 112 E HN 0.059 nan 8.360 nan 0.000 0.449 113 D N -0.108 120.283 120.400 -0.015 0.000 2.104 113 D HA -0.143 4.497 4.640 0.000 0.000 0.194 113 D C 1.791 178.080 176.300 -0.019 0.000 0.994 113 D CA 1.833 55.824 54.000 -0.015 0.000 0.830 113 D CB -0.606 40.182 40.800 -0.021 0.000 0.959 113 D HN 0.310 nan 8.370 nan 0.000 0.452 114 A N 0.664 123.467 122.820 -0.027 0.000 1.940 114 A HA -0.238 4.082 4.320 0.000 0.000 0.219 114 A C 2.147 179.717 177.584 -0.023 0.000 1.176 114 A CA 1.972 53.990 52.037 -0.032 0.000 0.631 114 A CB -0.549 18.428 19.000 -0.039 0.000 0.814 114 A HN 0.218 nan 8.150 nan 0.000 0.446 115 R N -0.303 120.187 120.500 -0.017 0.000 2.062 115 R HA 0.039 4.379 4.340 0.000 0.000 0.229 115 R C 1.892 178.191 176.300 -0.002 0.000 1.128 115 R CA 1.300 57.395 56.100 -0.010 0.000 0.960 115 R CB -0.420 29.875 30.300 -0.009 0.000 0.855 115 R HN 0.464 nan 8.270 nan 0.000 0.432 116 L N 1.009 122.231 121.223 -0.002 0.000 2.131 116 L HA -0.168 4.172 4.340 0.000 0.000 0.210 116 L C 2.519 179.397 176.870 0.013 0.000 1.092 116 L CA 0.649 55.492 54.840 0.005 0.000 0.759 116 L CB -0.444 41.617 42.059 0.004 0.000 0.903 116 L HN 0.293 nan 8.230 nan 0.000 0.435 117 L N -0.432 120.796 121.223 0.007 0.000 2.027 117 L HA -0.164 4.176 4.340 0.000 0.000 0.206 117 L C 2.451 179.340 176.870 0.032 0.000 1.074 117 L CA 1.966 56.816 54.840 0.016 0.000 0.745 117 L CB -0.615 41.442 42.059 -0.003 0.000 0.898 117 L HN 0.087 nan 8.230 nan 0.000 0.433 118 T N -0.888 113.674 114.554 0.013 0.000 2.833 118 T HA -0.244 4.106 4.350 0.000 0.000 0.269 118 T C 1.738 176.481 174.700 0.071 0.000 1.054 118 T CA 1.594 63.709 62.100 0.024 0.000 1.135 118 T CB -0.152 68.713 68.868 -0.005 0.000 0.869 118 T HN 0.485 nan 8.240 nan 0.000 0.466 119 Q N 0.838 120.665 119.800 0.045 0.000 2.016 119 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 119 Q C 2.537 178.567 176.000 0.050 0.000 0.978 119 Q CA 1.184 57.011 55.803 0.040 0.000 0.833 119 Q CB -0.064 28.686 28.738 0.020 0.000 0.895 119 Q HN 0.383 nan 8.270 nan 0.000 0.427 120 R N -0.416 120.116 120.500 0.054 0.000 2.083 120 R HA -0.227 4.113 4.340 0.000 0.000 0.237 120 R C 2.475 178.816 176.300 0.067 0.000 1.137 120 R CA 1.820 57.951 56.100 0.052 0.000 0.951 120 R CB -0.524 29.807 30.300 0.052 0.000 0.851 120 R HN 0.493 nan 8.270 nan 0.000 0.434 121 H N 0.424 119.492 119.070 -0.004 0.000 2.457 121 H HA -0.086 4.470 4.556 0.000 0.000 0.294 121 H C 1.982 177.305 175.328 -0.008 0.000 1.064 121 H CA 1.592 57.635 56.048 -0.008 0.000 1.330 121 H CB 0.072 29.829 29.762 -0.009 0.000 1.395 121 H HN 0.215 nan 8.280 nan 0.000 0.541 122 R N 0.378 120.936 120.500 0.097 0.000 2.052 122 R HA -0.051 4.289 4.340 0.000 0.000 0.224 122 R C 2.383 178.664 176.300 -0.032 0.000 1.149 122 R CA 1.206 57.328 56.100 0.038 0.000 0.962 122 R CB -0.171 30.173 30.300 0.073 0.000 0.856 122 R HN 0.152 nan 8.270 nan 0.000 0.433 123 V N 0.551 120.458 119.914 -0.012 0.000 2.220 123 V HA -0.070 4.050 4.120 0.000 0.000 0.246 123 V C 1.693 177.767 176.094 -0.035 0.000 1.049 123 V CA 1.851 64.140 62.300 -0.019 0.000 1.003 123 V CB -1.308 30.512 31.823 -0.006 0.000 0.634 123 V HN 0.834 nan 8.190 nan 0.000 0.444 124 G N 0.798 109.578 108.800 -0.033 0.000 2.542 124 G HA2 -0.181 3.779 3.960 0.000 0.000 0.235 124 G HA3 -0.181 3.779 3.960 0.000 0.000 0.235 124 G C -0.350 174.549 174.900 -0.002 0.000 1.286 124 G CA 0.173 45.246 45.100 -0.045 0.000 0.904 124 G HN 1.023 nan 8.290 nan 0.000 0.577 125 K N -0.948 119.431 120.400 -0.036 0.000 2.639 125 K HA 0.583 4.903 4.320 0.000 0.000 0.279 125 K C -3.147 173.305 176.600 -0.245 0.000 0.976 125 K CA -1.211 55.050 56.287 -0.043 0.000 0.861 125 K CB 1.631 34.160 32.500 0.049 0.000 1.436 125 K HN 0.678 nan 8.250 nan 0.000 0.400 126 P HA 0.046 nan 4.420 nan 0.000 0.272 126 P C 0.021 176.876 177.300 -0.742 0.000 1.230 126 P CA -0.181 62.487 63.100 -0.721 0.000 0.788 126 P CB 0.753 31.816 31.700 -1.062 0.000 0.949 127 Q N 0.233 119.775 119.800 -0.431 0.000 2.181 127 Q HA -0.093 4.247 4.340 0.000 0.000 0.205 127 Q C 0.143 176.055 176.000 -0.148 0.000 0.980 127 Q CA 0.761 56.430 55.803 -0.224 0.000 0.862 127 Q CB -0.453 28.218 28.738 -0.111 0.000 0.905 127 Q HN 0.480 nan 8.270 nan 0.000 0.429 128 F N 0.801 120.607 119.950 -0.240 0.000 3.039 128 F HA -0.210 4.317 4.527 0.000 0.000 0.287 128 F C -0.226 175.523 175.800 -0.084 0.000 0.956 128 F CA -0.534 57.219 58.000 -0.410 0.000 0.971 128 F CB -1.427 37.173 39.000 -0.668 0.000 0.943 128 F HN 0.161 nan 8.300 nan 0.000 0.766 129 N N 1.205 120.045 118.700 0.233 0.000 2.524 129 N HA 0.236 4.976 4.740 0.000 0.000 0.283 129 N C 0.353 176.168 175.510 0.508 0.000 1.142 129 N CA -0.653 52.541 53.050 0.240 0.000 0.984 129 N CB 0.842 39.283 38.487 -0.076 0.000 1.155 129 N HN 0.296 nan 8.380 nan 0.000 0.467 130 R N 1.539 122.259 120.500 0.366 0.000 2.504 130 R HA -0.103 4.237 4.340 0.000 0.000 0.291 130 R C 0.517 176.984 176.300 0.278 0.000 0.974 130 R CA 0.004 56.239 56.100 0.226 0.000 1.077 130 R CB 0.331 30.674 30.300 0.071 0.000 0.926 130 R HN 0.578 nan 8.270 nan 0.000 0.407 131 Q N 4.093 123.984 119.800 0.151 0.000 2.326 131 Q HA -0.216 4.124 4.340 0.000 0.000 0.314 131 Q C -0.605 175.439 176.000 0.073 0.000 1.091 131 Q CA 0.521 56.409 55.803 0.142 0.000 0.974 131 Q CB 0.478 29.246 28.738 0.051 0.000 1.220 131 Q HN 0.715 nan 8.270 nan 0.000 0.398 132 D N 0.994 121.403 120.400 0.014 0.000 2.955 132 D HA -0.255 4.385 4.640 0.000 0.000 0.226 132 D C 0.859 176.982 176.300 -0.295 0.000 1.178 132 D CA 1.487 55.324 54.000 -0.271 0.000 0.808 132 D CB -1.260 39.421 40.800 -0.198 0.000 1.099 132 D HN 0.935 nan 8.370 nan 0.000 0.421 133 H N -0.323 118.734 119.070 -0.022 0.000 2.543 133 H HA -0.123 4.433 4.556 0.000 0.000 0.286 133 H C 1.485 176.823 175.328 0.017 0.000 1.037 133 H CA 1.746 57.801 56.048 0.013 0.000 1.250 133 H CB -0.426 29.387 29.762 0.086 0.000 1.373 133 H HN 0.602 nan 8.280 nan 0.000 0.580 134 H N -0.645 118.081 119.070 -0.573 0.000 2.551 134 H HA 0.332 4.888 4.556 0.000 0.000 0.271 134 H C 1.370 176.607 175.328 -0.152 0.000 0.984 134 H CA -0.387 55.445 56.048 -0.360 0.000 1.164 134 H CB 0.253 29.748 29.762 -0.444 0.000 1.437 134 H HN 0.198 nan 8.280 nan 0.000 0.550 135 K N -0.362 119.758 120.400 -0.467 0.000 2.354 135 K HA 0.160 4.480 4.320 0.000 0.000 0.194 135 K C -0.151 176.369 176.600 -0.135 0.000 1.038 135 K CA 0.074 56.195 56.287 -0.276 0.000 1.052 135 K CB 0.660 32.963 32.500 -0.329 0.000 0.861 135 K HN -0.048 nan 8.250 nan 0.000 0.535 136 K N 0.747 121.081 120.400 -0.109 0.000 2.553 136 K HA 0.200 4.520 4.320 0.000 0.000 0.250 136 K C -0.252 176.337 176.600 -0.017 0.000 0.953 136 K CA -0.233 56.022 56.287 -0.053 0.000 0.800 136 K CB 1.309 33.776 32.500 -0.055 0.000 1.243 136 K HN -0.256 nan 8.250 nan 0.000 0.435 137 K N 1.706 122.105 120.400 -0.003 0.000 2.209 137 K HA -0.148 4.172 4.320 0.000 0.000 0.204 137 K C 1.275 177.886 176.600 0.018 0.000 1.048 137 K CA 1.484 57.781 56.287 0.016 0.000 0.940 137 K CB 0.069 32.578 32.500 0.014 0.000 0.729 137 K HN 0.522 nan 8.250 nan 0.000 0.451 138 R N 0.411 120.914 120.500 0.006 0.000 2.316 138 R HA 0.026 4.367 4.340 0.000 0.000 0.202 138 R C 0.018 176.323 176.300 0.008 0.000 1.029 138 R CA 0.375 56.478 56.100 0.005 0.000 1.018 138 R CB -0.038 30.260 30.300 -0.004 0.000 0.888 138 R HN -0.149 nan 8.270 nan 0.000 0.471 139 V N 2.818 122.740 119.914 0.014 0.000 2.333 139 V HA 0.160 4.280 4.120 0.000 0.000 0.274 139 V C 0.374 176.509 176.094 0.069 0.000 1.028 139 V CA -0.630 61.686 62.300 0.026 0.000 0.851 139 V CB 1.123 32.953 31.823 0.013 0.000 1.000 139 V HN 0.434 nan 8.190 nan 0.000 0.456 140 S N 3.177 118.910 115.700 0.055 0.000 2.681 140 S HA 0.155 4.625 4.470 0.000 0.000 0.270 140 S C 1.357 175.991 174.600 0.056 0.000 1.209 140 S CA 0.438 58.674 58.200 0.059 0.000 0.988 140 S CB 1.442 64.659 63.200 0.028 0.000 1.006 140 S HN 0.654 nan 8.310 nan 0.000 0.558 141 T N 0.954 115.495 114.554 -0.021 0.000 2.915 141 T HA -0.000 4.350 4.350 0.000 0.000 0.269 141 T C 1.038 175.719 174.700 -0.031 0.000 1.071 141 T CA 1.203 63.203 62.100 -0.167 0.000 1.132 141 T CB -0.771 67.938 68.868 -0.265 0.000 0.878 141 T HN 0.744 nan 8.240 nan 0.000 0.479 142 S N 2.016 117.726 115.700 0.016 0.000 2.784 142 S HA -0.066 4.404 4.470 0.000 0.000 0.322 142 S C -0.147 174.524 174.600 0.118 0.000 1.234 142 S CA -0.495 57.743 58.200 0.064 0.000 1.064 142 S CB -0.362 62.860 63.200 0.037 0.000 0.787 142 S HN 0.520 nan 8.310 nan 0.000 0.506 143 W N 7.469 128.754 121.300 -0.025 0.000 2.347 143 W HA 0.147 4.807 4.660 0.000 0.000 0.333 143 W C -0.293 176.212 176.519 -0.023 0.000 1.383 143 W CA -0.352 56.983 57.345 -0.018 0.000 1.283 143 W CB 0.276 29.715 29.460 -0.036 0.000 1.253 143 W HN 0.576 nan 8.180 nan 0.000 0.563 144 R N 5.346 125.338 120.500 -0.845 0.000 2.628 144 R HA 0.166 4.507 4.340 0.000 0.000 0.288 144 R C -0.524 175.081 176.300 -1.158 0.000 0.980 144 R CA -1.131 54.514 56.100 -0.758 0.000 0.891 144 R CB 2.022 32.100 30.300 -0.369 0.000 1.188 144 R HN 0.521 nan 8.270 nan 0.000 0.450 145 K N 4.550 124.496 120.400 -0.756 0.000 2.402 145 K HA 0.111 4.431 4.320 0.000 0.000 0.285 145 K C -1.864 174.527 176.600 -0.348 0.000 1.054 145 K CA -1.021 54.961 56.287 -0.508 0.000 1.001 145 K CB 0.406 32.792 32.500 -0.189 0.000 0.946 145 K HN 0.215 nan 8.250 nan 0.000 0.473 146 P HA -0.028 nan 4.420 nan 0.000 0.262 146 P C -0.502 176.742 177.300 -0.094 0.000 1.199 146 P CA 0.118 63.118 63.100 -0.165 0.000 0.763 146 P CB 0.734 32.381 31.700 -0.088 0.000 0.790 147 R N 2.115 122.564 120.500 -0.085 0.000 2.282 147 R HA 0.113 4.453 4.340 0.000 0.000 0.195 147 R C 1.312 177.590 176.300 -0.035 0.000 0.909 147 R CA 0.022 56.089 56.100 -0.055 0.000 1.039 147 R CB -0.130 30.135 30.300 -0.060 0.000 1.015 147 R HN 0.535 nan 8.270 nan 0.000 0.513 148 G N 2.270 111.048 108.800 -0.036 0.000 2.178 148 G HA2 -0.127 3.833 3.960 0.000 0.000 0.244 148 G HA3 -0.127 3.833 3.960 0.000 0.000 0.244 148 G C 0.799 175.692 174.900 -0.012 0.000 1.213 148 G CA -0.182 44.904 45.100 -0.023 0.000 0.912 148 G HN 0.159 nan 8.290 nan 0.000 0.474 149 Q N 1.654 121.448 119.800 -0.009 0.000 2.291 149 Q HA -0.057 4.283 4.340 0.000 0.000 0.206 149 Q C 2.087 178.088 176.000 0.001 0.000 0.976 149 Q CA 1.010 56.811 55.803 -0.003 0.000 0.875 149 Q CB 0.066 28.802 28.738 -0.004 0.000 0.927 149 Q HN 0.722 nan 8.270 nan 0.000 0.450 150 L N 0.017 121.239 121.223 -0.001 0.000 2.808 150 L HA 0.190 4.530 4.340 0.000 0.000 0.246 150 L C 0.754 177.628 176.870 0.005 0.000 1.153 150 L CA -0.398 54.444 54.840 0.003 0.000 0.956 150 L CB 0.605 42.664 42.059 0.001 0.000 1.270 150 L HN -0.106 nan 8.230 nan 0.000 0.528 151 S N 0.787 116.489 115.700 0.003 0.000 2.593 151 S HA -0.051 4.419 4.470 0.000 0.000 0.300 151 S C 1.423 176.036 174.600 0.021 0.000 1.267 151 S CA -0.113 58.091 58.200 0.006 0.000 1.065 151 S CB 0.516 63.717 63.200 0.001 0.000 0.807 151 S HN 0.165 nan 8.310 nan 0.000 0.499 152 K N 3.823 124.239 120.400 0.026 0.000 2.228 152 K HA -0.044 4.276 4.320 0.000 0.000 0.202 152 K C 1.989 178.622 176.600 0.054 0.000 1.051 152 K CA 1.014 57.323 56.287 0.036 0.000 0.960 152 K CB -0.297 32.223 32.500 0.035 0.000 0.743 152 K HN 0.791 nan 8.250 nan 0.000 0.458 153 Q N 0.972 120.811 119.800 0.064 0.000 2.008 153 Q HA -0.039 4.301 4.340 0.000 0.000 0.196 153 Q C 2.231 178.289 176.000 0.097 0.000 0.973 153 Q CA 0.769 56.630 55.803 0.098 0.000 0.826 153 Q CB 0.047 28.858 28.738 0.122 0.000 0.894 153 Q HN 0.093 nan 8.270 nan 0.000 0.439 154 R N 0.327 120.871 120.500 0.073 0.000 2.185 154 R HA -0.168 4.172 4.340 0.000 0.000 0.247 154 R C 1.638 177.975 176.300 0.062 0.000 1.159 154 R CA 1.508 57.647 56.100 0.065 0.000 0.988 154 R CB 0.015 30.333 30.300 0.030 0.000 0.871 154 R HN 0.199 nan 8.270 nan 0.000 0.458 155 R N -1.156 119.377 120.500 0.055 0.000 2.310 155 R HA 0.070 4.410 4.340 0.000 0.000 0.202 155 R C 0.827 177.161 176.300 0.057 0.000 0.933 155 R CA 0.538 56.667 56.100 0.048 0.000 1.054 155 R CB 0.473 30.795 30.300 0.036 0.000 0.985 155 R HN 0.445 nan 8.270 nan 0.000 0.489 156 G N 1.852 110.696 108.800 0.074 0.000 2.198 156 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 156 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 156 G C 0.090 175.030 174.900 0.066 0.000 1.042 156 G CA -0.237 44.911 45.100 0.081 0.000 0.791 156 G HN 0.266 nan 8.290 nan 0.000 0.502 157 I N 0.846 121.452 120.570 0.060 0.000 2.436 157 I HA 0.095 4.265 4.170 0.000 0.000 0.289 157 I C 1.286 177.434 176.117 0.050 0.000 1.083 157 I CA -0.228 61.102 61.300 0.048 0.000 1.372 157 I CB 0.750 38.775 38.000 0.041 0.000 1.408 157 I HN 0.203 nan 8.210 nan 0.000 0.516 158 K N 5.853 126.280 120.400 0.044 0.000 2.511 158 K HA -0.038 4.282 4.320 0.000 0.000 0.277 158 K C 1.018 177.639 176.600 0.035 0.000 1.025 158 K CA 1.216 57.526 56.287 0.040 0.000 1.112 158 K CB 0.120 32.639 32.500 0.031 0.000 0.859 158 K HN 0.963 nan 8.250 nan 0.000 0.485 159 G N 3.916 112.737 108.800 0.035 0.000 2.238 159 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 159 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 159 G C 0.529 175.453 174.900 0.040 0.000 0.996 159 G CA -0.065 45.051 45.100 0.028 0.000 0.632 159 G HN 0.595 nan 8.290 nan 0.000 0.503 160 K N 1.307 121.742 120.400 0.058 0.000 2.387 160 K HA 0.480 4.800 4.320 0.000 0.000 0.198 160 K C 1.105 177.770 176.600 0.107 0.000 1.022 160 K CA 0.802 57.137 56.287 0.080 0.000 1.128 160 K CB 0.353 32.901 32.500 0.079 0.000 0.853 160 K HN 1.735 nan 8.250 nan 0.000 0.523 161 G N 1.529 110.381 108.800 0.087 0.000 2.675 161 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 161 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 161 G C -1.297 173.669 174.900 0.111 0.000 1.215 161 G CA -0.947 44.210 45.100 0.094 0.000 0.777 161 G HN 0.076 nan 8.290 nan 0.000 0.638 162 D N 0.336 120.762 120.400 0.043 0.000 2.304 162 D HA 0.546 5.186 4.640 0.000 0.000 0.247 162 D C 0.452 176.854 176.300 0.170 0.000 1.089 162 D CA 0.476 54.524 54.000 0.079 0.000 0.910 162 D CB 1.446 42.190 40.800 -0.094 0.000 1.199 162 D HN 0.326 nan 8.370 nan 0.000 0.426 163 T N 1.008 115.686 114.554 0.207 0.000 2.795 163 T HA 0.215 4.565 4.350 0.000 0.000 0.282 163 T C 0.227 174.905 174.700 -0.036 0.000 0.980 163 T CA -0.595 61.641 62.100 0.227 0.000 1.012 163 T CB 1.166 70.202 68.868 0.280 0.000 0.936 163 T HN 0.000 nan 8.240 nan 0.000 0.457 164 V N 5.212 124.867 119.914 -0.431 0.000 2.584 164 V HA 0.083 4.203 4.120 0.000 0.000 0.303 164 V C 0.572 176.559 176.094 -0.178 0.000 1.035 164 V CA 0.804 62.655 62.300 -0.748 0.000 1.172 164 V CB -0.172 31.155 31.823 -0.826 0.000 0.896 164 V HN 0.840 nan 8.190 nan 0.000 0.486 165 E N 2.434 122.611 120.200 -0.038 0.000 2.429 165 E HA 0.611 4.961 4.350 0.000 0.000 0.276 165 E C 0.710 177.396 176.600 0.143 0.000 0.953 165 E CA -0.346 56.135 56.400 0.135 0.000 0.787 165 E CB 2.006 31.866 29.700 0.267 0.000 1.307 165 E HN 0.517 nan 8.360 nan 0.000 0.458 166 A N 1.161 124.034 122.820 0.088 0.000 1.877 166 A HA -0.121 4.199 4.320 0.000 0.000 0.216 166 A C 1.973 179.604 177.584 0.077 0.000 1.186 166 A CA 2.062 54.137 52.037 0.063 0.000 0.620 166 A CB -1.275 17.747 19.000 0.036 0.000 0.822 166 A HN 0.761 nan 8.150 nan 0.000 0.443 167 G N -1.598 107.233 108.800 0.053 0.000 2.605 167 G HA2 -0.253 3.707 3.960 0.000 0.000 0.222 167 G HA3 -0.253 3.707 3.960 0.000 0.000 0.222 167 G C 1.115 175.950 174.900 -0.109 0.000 1.092 167 G CA 1.108 46.179 45.100 -0.048 0.000 0.730 167 G HN 0.479 nan 8.290 nan 0.000 0.588 168 F N 0.639 120.606 119.950 0.028 0.000 2.811 168 F HA 0.271 4.798 4.527 0.000 0.000 0.301 168 F C 1.661 177.485 175.800 0.040 0.000 1.151 168 F CA -0.229 57.808 58.000 0.062 0.000 1.412 168 F CB 0.204 39.297 39.000 0.156 0.000 1.113 168 F HN -0.151 nan 8.300 nan 0.000 0.579 169 R N 0.951 121.540 120.500 0.148 0.000 2.756 169 R HA 0.049 4.389 4.340 0.000 0.000 0.264 169 R C 0.702 177.042 176.300 0.068 0.000 1.026 169 R CA 0.169 56.324 56.100 0.091 0.000 1.121 169 R CB 0.234 30.564 30.300 0.050 0.000 0.999 169 R HN 0.170 nan 8.270 nan 0.000 0.449 170 S N 1.555 117.290 115.700 0.058 0.000 2.616 170 S HA 0.399 4.869 4.470 0.000 0.000 0.277 170 S C -2.406 172.212 174.600 0.029 0.000 1.234 170 S CA -1.508 56.719 58.200 0.044 0.000 1.028 170 S CB 1.259 64.486 63.200 0.045 0.000 0.988 170 S HN 0.252 nan 8.310 nan 0.000 0.522 171 P HA 0.042 nan 4.420 nan 0.000 0.255 171 P C 0.934 178.243 177.300 0.016 0.000 1.161 171 P CA 0.365 63.475 63.100 0.015 0.000 0.768 171 P CB -0.124 31.584 31.700 0.013 0.000 0.746 172 T N 3.548 118.110 114.554 0.013 0.000 2.635 172 T HA -0.347 4.003 4.350 0.000 0.000 0.265 172 T C 1.717 176.425 174.700 0.015 0.000 1.058 172 T CA 2.387 64.495 62.100 0.014 0.000 1.162 172 T CB -0.621 68.253 68.868 0.010 0.000 0.859 172 T HN 0.518 nan 8.240 nan 0.000 0.449 173 A N -0.357 122.470 122.820 0.011 0.000 2.131 173 A HA 0.050 4.370 4.320 0.000 0.000 0.220 173 A C 2.124 179.716 177.584 0.013 0.000 1.158 173 A CA 1.369 53.412 52.037 0.010 0.000 0.665 173 A CB -0.134 18.869 19.000 0.005 0.000 0.795 173 A HN 0.456 nan 8.150 nan 0.000 0.460 174 V N -1.469 118.456 119.914 0.018 0.000 3.451 174 V HA 0.151 4.271 4.120 0.000 0.000 0.288 174 V C 0.903 177.016 176.094 0.031 0.000 1.502 174 V CA -0.348 61.966 62.300 0.023 0.000 1.026 174 V CB -0.270 31.566 31.823 0.021 0.000 0.840 174 V HN 0.512 nan 8.190 nan 0.000 0.437 175 R N 1.230 121.748 120.500 0.030 0.000 2.504 175 R HA 0.280 4.620 4.340 0.000 0.000 0.291 175 R C 1.405 177.728 176.300 0.037 0.000 0.974 175 R CA 1.429 57.548 56.100 0.032 0.000 1.077 175 R CB -0.019 30.298 30.300 0.028 0.000 0.926 175 R HN 0.510 nan 8.270 nan 0.000 0.407 176 G N 3.072 111.897 108.800 0.041 0.000 2.195 176 G HA2 -0.294 3.666 3.960 0.000 0.000 0.246 176 G HA3 -0.294 3.666 3.960 0.000 0.000 0.246 176 G C -0.084 174.857 174.900 0.068 0.000 0.984 176 G CA 0.135 45.264 45.100 0.048 0.000 0.633 176 G HN 0.563 nan 8.290 nan 0.000 0.525 177 K N 0.950 121.393 120.400 0.071 0.000 2.295 177 K HA 0.300 4.620 4.320 0.000 0.000 0.270 177 K C 0.773 177.450 176.600 0.128 0.000 1.011 177 K CA -0.661 55.689 56.287 0.106 0.000 0.953 177 K CB 0.517 33.068 32.500 0.085 0.000 0.956 177 K HN 0.405 nan 8.250 nan 0.000 0.477 178 H N 4.144 123.265 119.070 0.086 0.000 2.801 178 H HA -0.004 4.552 4.556 0.000 0.000 0.377 178 H C -1.611 173.766 175.328 0.082 0.000 1.304 178 H CA -0.960 55.142 56.048 0.090 0.000 1.451 178 H CB 0.991 30.831 29.762 0.130 0.000 1.474 178 H HN 0.433 nan 8.280 nan 0.000 0.620 179 P HA -0.130 nan 4.420 nan 0.000 0.226 179 P C 1.308 178.670 177.300 0.104 0.000 1.153 179 P CA 1.384 64.452 63.100 -0.054 0.000 0.777 179 P CB 0.114 31.741 31.700 -0.123 0.000 0.794 180 S N -1.030 114.880 115.700 0.350 0.000 2.406 180 S HA 0.128 4.598 4.470 0.000 0.000 0.228 180 S C 1.824 176.472 174.600 0.080 0.000 1.020 180 S CA 1.350 59.710 58.200 0.268 0.000 0.965 180 S CB -1.029 62.428 63.200 0.429 0.000 0.798 180 S HN 0.310 nan 8.310 nan 0.000 0.488 181 G N -0.261 108.599 108.800 0.098 0.000 2.421 181 G HA2 -0.095 3.865 3.960 0.000 0.000 0.188 181 G HA3 -0.095 3.865 3.960 0.000 0.000 0.188 181 G C -0.006 174.864 174.900 -0.050 0.000 1.001 181 G CA -0.385 44.690 45.100 -0.042 0.000 0.693 181 G HN 0.444 nan 8.290 nan 0.000 0.479 182 F N 1.986 121.972 119.950 0.059 0.000 2.490 182 F HA 0.482 5.009 4.527 0.000 0.000 0.336 182 F C 0.888 176.715 175.800 0.046 0.000 1.178 182 F CA 0.086 58.100 58.000 0.023 0.000 1.301 182 F CB 0.642 39.618 39.000 -0.040 0.000 1.175 182 F HN -0.124 nan 8.300 nan 0.000 0.593 183 E N 2.362 122.727 120.200 0.275 0.000 2.109 183 E HA 0.142 4.492 4.350 0.000 0.000 0.278 183 E C -0.477 176.198 176.600 0.125 0.000 0.954 183 E CA -0.385 56.110 56.400 0.158 0.000 0.779 183 E CB 1.102 30.868 29.700 0.109 0.000 1.093 183 E HN 0.576 nan 8.360 nan 0.000 0.401 184 E N 1.145 121.403 120.200 0.096 0.000 2.404 184 E HA 0.226 4.576 4.350 0.000 0.000 0.261 184 E C -0.428 176.178 176.600 0.010 0.000 1.074 184 E CA -0.113 56.308 56.400 0.036 0.000 0.917 184 E CB 1.317 31.046 29.700 0.049 0.000 0.965 184 E HN 0.096 nan 8.360 nan 0.000 0.433 185 V N 2.811 122.707 119.914 -0.029 0.000 2.524 185 V HA 0.190 4.310 4.120 0.000 0.000 0.297 185 V C -0.240 175.811 176.094 -0.071 0.000 1.035 185 V CA -0.853 61.426 62.300 -0.036 0.000 0.867 185 V CB 1.629 33.430 31.823 -0.036 0.000 1.004 185 V HN 0.542 nan 8.190 nan 0.000 0.426 186 R N 3.109 123.562 120.500 -0.077 0.000 2.401 186 R HA 0.495 4.835 4.340 0.000 0.000 0.299 186 R C -0.890 175.269 176.300 -0.235 0.000 1.064 186 R CA 0.285 56.293 56.100 -0.153 0.000 1.000 186 R CB 1.003 31.229 30.300 -0.124 0.000 0.973 186 R HN 0.533 nan 8.270 nan 0.000 0.438 187 V N 5.803 125.540 119.914 -0.295 0.000 2.540 187 V HA 0.321 4.441 4.120 0.000 0.000 0.302 187 V C -0.187 175.706 176.094 -0.335 0.000 1.035 187 V CA -0.391 61.757 62.300 -0.254 0.000 0.873 187 V CB 1.744 33.493 31.823 -0.124 0.000 0.992 187 V HN 0.977 nan 8.190 nan 0.000 0.428 188 H N 5.483 124.549 119.070 -0.007 0.000 2.750 188 H HA 0.298 4.854 4.556 0.000 0.000 0.263 188 H C 0.470 175.795 175.328 -0.005 0.000 0.964 188 H CA 0.595 56.640 56.048 -0.004 0.000 1.205 188 H CB 0.717 30.478 29.762 -0.002 0.000 1.454 188 H HN 0.818 nan 8.280 nan 0.000 0.503 189 N N -1.117 117.639 118.700 0.093 0.000 3.364 189 N HA 0.069 4.809 4.740 0.000 0.000 0.294 189 N C 0.325 175.848 175.510 0.021 0.000 1.562 189 N CA -0.527 52.554 53.050 0.051 0.000 0.862 189 N CB 1.753 40.273 38.487 0.054 0.000 1.691 189 N HN -0.269 nan 8.380 nan 0.000 0.572 190 V N 0.578 120.500 119.914 0.014 0.000 2.453 190 V HA -0.149 3.971 4.120 0.000 0.000 0.247 190 V C 1.427 177.523 176.094 0.004 0.000 1.048 190 V CA 1.619 63.921 62.300 0.003 0.000 1.049 190 V CB -0.723 31.101 31.823 0.001 0.000 0.672 190 V HN 0.628 nan 8.190 nan 0.000 0.457 191 D N 0.102 120.509 120.400 0.011 0.000 2.310 191 D HA -0.136 4.504 4.640 0.000 0.000 0.212 191 D C 1.617 177.925 176.300 0.013 0.000 0.965 191 D CA 0.902 54.909 54.000 0.011 0.000 0.879 191 D CB -0.110 40.698 40.800 0.014 0.000 0.921 191 D HN 0.462 nan 8.370 nan 0.000 0.510 192 D N 0.304 120.714 120.400 0.017 0.000 2.269 192 D HA -0.027 4.613 4.640 0.000 0.000 0.208 192 D C 2.203 178.500 176.300 -0.004 0.000 0.963 192 D CA 0.124 54.133 54.000 0.014 0.000 0.864 192 D CB 0.102 40.913 40.800 0.017 0.000 0.936 192 D HN 0.289 nan 8.370 nan 0.000 0.505 193 L N 0.656 121.872 121.223 -0.011 0.000 2.456 193 L HA -0.027 4.313 4.340 0.000 0.000 0.224 193 L C 1.175 178.038 176.870 -0.012 0.000 1.148 193 L CA 0.385 55.213 54.840 -0.019 0.000 0.825 193 L CB -0.214 41.831 42.059 -0.022 0.000 0.937 193 L HN -0.073 nan 8.230 nan 0.000 0.450 194 E N 0.046 120.243 120.200 -0.004 0.000 2.324 194 E HA 0.238 4.588 4.350 0.000 0.000 0.271 194 E C 0.976 177.577 176.600 0.001 0.000 1.028 194 E CA 0.643 57.043 56.400 -0.001 0.000 0.890 194 E CB 0.534 30.235 29.700 0.002 0.000 1.004 194 E HN 0.256 nan 8.360 nan 0.000 0.431 195 G N 2.800 111.601 108.800 0.002 0.000 2.175 195 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 195 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 195 G C 0.078 174.981 174.900 0.006 0.000 0.982 195 G CA 0.059 45.162 45.100 0.005 0.000 0.641 195 G HN 0.507 nan 8.290 nan 0.000 0.527 196 V N 2.150 122.064 119.914 0.000 0.000 2.455 196 V HA 0.352 4.472 4.120 0.000 0.000 0.273 196 V C 0.384 176.482 176.094 0.007 0.000 1.045 196 V CA -0.532 61.768 62.300 -0.000 0.000 0.976 196 V CB 1.634 33.446 31.823 -0.018 0.000 0.993 196 V HN 0.352 nan 8.190 nan 0.000 0.475 197 D N 4.556 124.970 120.400 0.024 0.000 2.342 197 D HA 0.093 4.733 4.640 0.000 0.000 0.260 197 D C 1.305 177.642 176.300 0.061 0.000 1.278 197 D CA 0.362 54.386 54.000 0.040 0.000 0.910 197 D CB 1.604 42.434 40.800 0.049 0.000 1.079 197 D HN 0.665 nan 8.370 nan 0.000 0.496 198 G N 3.532 112.360 108.800 0.047 0.000 2.586 198 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 198 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 198 G C 1.022 176.028 174.900 0.176 0.000 1.128 198 G CA 0.205 45.340 45.100 0.058 0.000 0.774 198 G HN 0.484 nan 8.290 nan 0.000 0.543 199 D N -0.449 120.050 120.400 0.166 0.000 2.338 199 D HA 0.003 4.643 4.640 0.000 0.000 0.224 199 D C 2.310 178.720 176.300 0.183 0.000 0.967 199 D CA 0.863 54.963 54.000 0.167 0.000 0.896 199 D CB 0.036 40.875 40.800 0.065 0.000 1.028 199 D HN 0.132 nan 8.370 nan 0.000 0.493 200 T N 0.800 115.453 114.554 0.165 0.000 3.009 200 T HA 0.050 4.400 4.350 0.000 0.000 0.258 200 T C 0.539 175.433 174.700 0.322 0.000 1.063 200 T CA 0.527 62.708 62.100 0.135 0.000 1.139 200 T CB 0.538 69.450 68.868 0.074 0.000 0.890 200 T HN 0.143 nan 8.240 nan 0.000 0.471 201 E N 0.070 120.471 120.200 0.335 0.000 2.299 201 E HA 0.741 5.091 4.350 0.000 0.000 0.265 201 E C -0.995 175.564 176.600 -0.069 0.000 0.911 201 E CA -1.022 55.528 56.400 0.248 0.000 0.789 201 E CB 2.244 31.993 29.700 0.082 0.000 1.246 201 E HN 0.179 nan 8.360 nan 0.000 0.427 202 A N 1.030 123.649 122.820 -0.336 0.000 2.430 202 A HA 0.710 5.030 4.320 0.000 0.000 0.300 202 A C -1.196 176.206 177.584 -0.303 0.000 1.124 202 A CA -0.691 50.956 52.037 -0.649 0.000 0.766 202 A CB 1.869 20.233 19.000 -1.059 0.000 1.328 202 A HN 0.339 nan 8.150 nan 0.000 0.424 203 V N 0.221 119.975 119.914 -0.266 0.000 2.815 203 V HA 0.747 4.867 4.120 0.000 0.000 0.314 203 V C -0.315 175.688 176.094 -0.151 0.000 1.064 203 V CA -0.772 61.427 62.300 -0.168 0.000 0.952 203 V CB 1.824 33.568 31.823 -0.133 0.000 1.020 203 V HN 0.944 nan 8.190 nan 0.000 0.439 204 R N 5.025 125.456 120.500 -0.117 0.000 2.388 204 R HA 0.558 4.898 4.340 0.000 0.000 0.314 204 R C -1.106 175.133 176.300 -0.102 0.000 0.959 204 R CA -0.532 55.513 56.100 -0.092 0.000 0.851 204 R CB 1.119 31.382 30.300 -0.062 0.000 1.168 204 R HN 0.728 nan 8.270 nan 0.000 0.472 205 I N 4.352 124.873 120.570 -0.081 0.000 2.396 205 I HA 0.188 4.358 4.170 0.000 0.000 0.289 205 I C 0.866 176.942 176.117 -0.068 0.000 1.056 205 I CA -0.322 60.929 61.300 -0.082 0.000 1.365 205 I CB 1.340 39.313 38.000 -0.046 0.000 1.407 205 I HN 0.739 nan 8.210 nan 0.000 0.509 206 A N 4.812 127.567 122.820 -0.108 0.000 2.587 206 A HA 0.009 4.329 4.320 0.000 0.000 0.233 206 A C 1.532 179.125 177.584 0.016 0.000 1.049 206 A CA 0.494 52.508 52.037 -0.039 0.000 0.754 206 A CB 0.174 19.184 19.000 0.017 0.000 0.977 206 A HN 0.940 nan 8.150 nan 0.000 0.509 207 S N 1.807 117.523 115.700 0.026 0.000 2.419 207 S HA -0.180 4.290 4.470 0.000 0.000 0.233 207 S C 1.576 176.197 174.600 0.035 0.000 1.016 207 S CA 1.512 59.728 58.200 0.027 0.000 0.974 207 S CB -0.269 62.946 63.200 0.025 0.000 0.786 207 S HN 0.754 nan 8.310 nan 0.000 0.492 208 K N 0.905 121.336 120.400 0.051 0.000 2.057 208 K HA 0.069 4.389 4.320 0.000 0.000 0.207 208 K C 0.313 176.940 176.600 0.045 0.000 1.049 208 K CA 0.691 57.007 56.287 0.049 0.000 0.931 208 K CB -0.562 31.974 32.500 0.059 0.000 0.714 208 K HN 0.265 nan 8.250 nan 0.000 0.440 209 V N 2.102 122.051 119.914 0.057 0.000 2.681 209 V HA -0.091 4.029 4.120 0.000 0.000 0.306 209 V C 1.056 177.167 176.094 0.029 0.000 1.077 209 V CA 0.314 62.642 62.300 0.046 0.000 1.224 209 V CB 0.296 32.145 31.823 0.044 0.000 0.879 209 V HN 0.338 nan 8.190 nan 0.000 0.494 210 G N 3.022 111.836 108.800 0.024 0.000 2.562 210 G HA2 0.453 4.413 3.960 0.000 0.000 0.275 210 G HA3 0.453 4.413 3.960 0.000 0.000 0.275 210 G C 1.022 175.931 174.900 0.015 0.000 1.196 210 G CA -0.094 45.016 45.100 0.018 0.000 0.908 210 G HN 1.059 nan 8.290 nan 0.000 0.524 211 A N 0.296 123.124 122.820 0.014 0.000 1.940 211 A HA -0.110 4.210 4.320 0.000 0.000 0.219 211 A C 2.332 179.921 177.584 0.009 0.000 1.176 211 A CA 1.947 53.991 52.037 0.012 0.000 0.631 211 A CB -0.454 18.553 19.000 0.013 0.000 0.814 211 A HN 0.695 nan 8.150 nan 0.000 0.446 212 R N -0.222 120.283 120.500 0.008 0.000 2.075 212 R HA -0.180 4.160 4.340 0.000 0.000 0.230 212 R C 2.305 178.608 176.300 0.005 0.000 1.140 212 R CA 2.072 58.176 56.100 0.006 0.000 0.928 212 R CB -0.352 29.952 30.300 0.006 0.000 0.834 212 R HN 0.488 nan 8.270 nan 0.000 0.429 213 K N 0.136 120.541 120.400 0.008 0.000 2.147 213 K HA -0.151 4.169 4.320 0.000 0.000 0.205 213 K C 2.246 178.849 176.600 0.005 0.000 1.049 213 K CA 1.313 57.605 56.287 0.008 0.000 0.936 213 K CB 0.026 32.535 32.500 0.015 0.000 0.722 213 K HN 0.164 nan 8.250 nan 0.000 0.446 214 R N 0.478 120.981 120.500 0.005 0.000 2.073 214 R HA -0.176 4.164 4.340 0.000 0.000 0.234 214 R C 2.302 178.599 176.300 -0.006 0.000 1.134 214 R CA 1.935 58.035 56.100 0.001 0.000 0.952 214 R CB -0.242 30.061 30.300 0.005 0.000 0.850 214 R HN 0.370 nan 8.270 nan 0.000 0.433 215 E N 0.707 120.905 120.200 -0.004 0.000 2.070 215 E HA -0.270 4.080 4.350 0.000 0.000 0.197 215 E C 1.996 178.589 176.600 -0.011 0.000 1.004 215 E CA 1.559 57.955 56.400 -0.008 0.000 0.805 215 E CB 0.083 29.781 29.700 -0.005 0.000 0.744 215 E HN 0.263 nan 8.360 nan 0.000 0.451 216 R N 0.039 120.534 120.500 -0.008 0.000 2.073 216 R HA -0.084 4.256 4.340 0.000 0.000 0.234 216 R C 2.595 178.887 176.300 -0.013 0.000 1.134 216 R CA 1.607 57.702 56.100 -0.009 0.000 0.952 216 R CB -0.340 29.957 30.300 -0.004 0.000 0.850 216 R HN 0.300 nan 8.270 nan 0.000 0.433 217 I N 0.903 121.466 120.570 -0.013 0.000 2.163 217 I HA -0.275 3.895 4.170 0.000 0.000 0.243 217 I C 2.129 178.228 176.117 -0.030 0.000 1.085 217 I CA 1.495 62.784 61.300 -0.020 0.000 1.347 217 I CB -0.300 37.688 38.000 -0.019 0.000 1.044 217 I HN 0.256 nan 8.210 nan 0.000 0.408 218 E N 0.570 120.752 120.200 -0.030 0.000 2.110 218 E HA -0.260 4.090 4.350 0.000 0.000 0.193 218 E C 2.058 178.633 176.600 -0.040 0.000 0.988 218 E CA 1.539 57.914 56.400 -0.040 0.000 0.804 218 E CB -0.023 29.654 29.700 -0.038 0.000 0.745 218 E HN 0.648 nan 8.360 nan 0.000 0.458 219 E N 0.830 121.012 120.200 -0.031 0.000 2.051 219 E HA -0.184 4.166 4.350 0.000 0.000 0.189 219 E C 1.880 178.463 176.600 -0.028 0.000 0.979 219 E CA 0.888 57.270 56.400 -0.029 0.000 0.803 219 E CB -0.200 29.486 29.700 -0.023 0.000 0.761 219 E HN 0.132 nan 8.360 nan 0.000 0.451 220 E N 0.574 120.759 120.200 -0.024 0.000 2.268 220 E HA -0.101 4.249 4.350 0.000 0.000 0.195 220 E C 1.932 178.516 176.600 -0.028 0.000 0.995 220 E CA 0.810 57.196 56.400 -0.022 0.000 0.836 220 E CB -0.032 29.657 29.700 -0.017 0.000 0.763 220 E HN 0.428 nan 8.360 nan 0.000 0.491 221 A N 1.102 123.900 122.820 -0.036 0.000 1.873 221 A HA -0.234 4.086 4.320 0.000 0.000 0.215 221 A C 2.033 179.589 177.584 -0.048 0.000 1.186 221 A CA 1.608 53.616 52.037 -0.047 0.000 0.616 221 A CB -0.553 18.409 19.000 -0.062 0.000 0.823 221 A HN 0.380 nan 8.150 nan 0.000 0.442 222 E N 0.080 120.251 120.200 -0.048 0.000 2.070 222 E HA -0.270 4.080 4.350 0.000 0.000 0.197 222 E C 1.043 177.624 176.600 -0.031 0.000 1.004 222 E CA 1.633 58.007 56.400 -0.044 0.000 0.805 222 E CB -0.279 29.395 29.700 -0.044 0.000 0.744 222 E HN 0.520 nan 8.360 nan 0.000 0.451 223 D N -0.337 120.047 120.400 -0.026 0.000 2.351 223 D HA -0.093 4.547 4.640 0.000 0.000 0.216 223 D C 1.102 177.393 176.300 -0.016 0.000 0.968 223 D CA 1.024 55.012 54.000 -0.019 0.000 0.899 223 D CB 0.178 40.968 40.800 -0.017 0.000 0.907 223 D HN 0.319 nan 8.370 nan 0.000 0.514 224 A N -0.343 122.465 122.820 -0.020 0.000 2.348 224 A HA 0.450 4.770 4.320 0.000 0.000 0.224 224 A C 1.580 179.156 177.584 -0.014 0.000 1.227 224 A CA 0.623 52.651 52.037 -0.016 0.000 0.885 224 A CB 0.135 19.123 19.000 -0.020 0.000 0.933 224 A HN 0.147 nan 8.150 nan 0.000 0.506 225 G N -0.224 108.566 108.800 -0.016 0.000 2.221 225 G HA2 -0.226 3.734 3.960 0.000 0.000 0.265 225 G HA3 -0.226 3.734 3.960 0.000 0.000 0.265 225 G C -0.050 174.839 174.900 -0.017 0.000 1.041 225 G CA 0.591 45.686 45.100 -0.008 0.000 0.807 225 G HN 0.502 nan 8.290 nan 0.000 0.502 226 I N -0.718 119.821 120.570 -0.051 0.000 2.562 226 I HA 0.518 4.688 4.170 0.000 0.000 0.301 226 I C 0.681 176.707 176.117 -0.152 0.000 1.003 226 I CA -1.201 60.038 61.300 -0.102 0.000 1.127 226 I CB 1.809 39.748 38.000 -0.102 0.000 1.304 226 I HN 0.175 nan 8.210 nan 0.000 0.446 227 R N 4.243 124.577 120.500 -0.277 0.000 2.428 227 R HA 0.582 4.922 4.340 0.000 0.000 0.294 227 R C -1.528 174.603 176.300 -0.282 0.000 1.000 227 R CA -0.452 55.472 56.100 -0.292 0.000 0.960 227 R CB 1.480 31.520 30.300 -0.434 0.000 1.076 227 R HN 0.458 nan 8.270 nan 0.000 0.475 228 V N 7.228 127.027 119.914 -0.193 0.000 2.318 228 V HA 0.103 4.223 4.120 0.000 0.000 0.271 228 V C 1.412 177.420 176.094 -0.144 0.000 1.030 228 V CA -0.343 61.864 62.300 -0.155 0.000 0.844 228 V CB 1.214 32.976 31.823 -0.102 0.000 1.015 228 V HN 0.895 nan 8.190 nan 0.000 0.460 229 L N 3.573 124.693 121.223 -0.171 0.000 2.042 229 L HA -0.092 4.248 4.340 0.000 0.000 0.210 229 L C 1.282 178.132 176.870 -0.033 0.000 1.076 229 L CA 1.234 55.990 54.840 -0.140 0.000 0.749 229 L CB -0.169 41.789 42.059 -0.169 0.000 0.893 229 L HN 0.866 nan 8.230 nan 0.000 0.432 230 N N 0.271 118.959 118.700 -0.020 0.000 2.816 230 N HA 0.281 5.021 4.740 0.000 0.000 0.236 230 N C -2.809 172.719 175.510 0.030 0.000 1.076 230 N CA -1.513 51.554 53.050 0.028 0.000 0.902 230 N CB 0.651 39.151 38.487 0.021 0.000 1.149 230 N HN 0.069 nan 8.380 nan 0.000 0.506 231 P HA 0.316 nan 4.420 nan 0.000 0.283 231 P C -0.599 176.762 177.300 0.103 0.000 1.278 231 P CA -0.235 62.880 63.100 0.025 0.000 0.834 231 P CB 1.272 32.939 31.700 -0.056 0.000 1.150 232 T N 1.109 115.683 114.554 0.033 0.000 2.806 232 T HA 0.307 4.657 4.350 0.000 0.000 0.290 232 T C -0.505 174.220 174.700 0.041 0.000 0.966 232 T CA 0.175 62.330 62.100 0.092 0.000 1.060 232 T CB -0.150 68.741 68.868 0.037 0.000 0.927 232 T HN 0.158 nan 8.240 nan 0.000 0.485 233 Y N 2.278 122.574 120.300 -0.005 0.000 2.383 233 Y HA 0.447 4.997 4.550 0.000 0.000 0.344 233 Y C 0.234 176.133 175.900 -0.003 0.000 0.986 233 Y CA -0.803 57.294 58.100 -0.004 0.000 1.175 233 Y CB 0.507 38.967 38.460 -0.001 0.000 1.152 233 Y HN 0.317 nan 8.280 nan 0.000 0.511 234 V N 3.526 123.466 119.914 0.043 0.000 2.630 234 V HA 0.370 4.491 4.120 0.000 0.000 0.305 234 V C -0.577 175.538 176.094 0.035 0.000 1.046 234 V CA -1.339 60.980 62.300 0.032 0.000 0.934 234 V CB 1.833 33.654 31.823 -0.004 0.000 1.003 234 V HN 0.551 nan 8.190 nan 0.000 0.451 235 E N 2.656 122.877 120.200 0.035 0.000 2.180 235 E HA 0.529 4.879 4.350 0.000 0.000 0.283 235 E C -0.488 176.120 176.600 0.015 0.000 1.061 235 E CA -0.148 56.270 56.400 0.031 0.000 0.861 235 E CB 1.081 30.799 29.700 0.029 0.000 1.056 235 E HN 0.372 nan 8.360 nan 0.000 0.407 236 V N 0.000 119.921 119.914 0.011 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.301 62.300 0.003 0.000 1.235 236 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556