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 3cd6_1_Y 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 0.000 174.712 174.700 0.020 0.000 1.109 95 T CA 0.000 62.109 62.100 0.015 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.773 121.987 120.200 0.024 0.000 2.277 96 E HA 0.725 5.075 4.350 0.000 0.000 0.266 96 E C -1.163 175.466 176.600 0.048 0.000 0.901 96 E CA -1.013 55.407 56.400 0.034 0.000 0.782 96 E CB 1.833 31.552 29.700 0.032 0.000 1.228 96 E HN 0.228 nan 8.360 nan 0.000 0.424 97 L N 2.318 123.585 121.223 0.075 0.000 2.313 97 L HA 0.241 4.581 4.340 0.000 0.000 0.282 97 L C 0.045 177.002 176.870 0.146 0.000 1.092 97 L CA -0.070 54.845 54.840 0.125 0.000 0.831 97 L CB 0.629 42.791 42.059 0.172 0.000 1.159 97 L HN 0.501 nan 8.230 nan 0.000 0.442 98 Q N 2.308 122.147 119.800 0.065 0.000 2.394 98 Q HA 0.641 4.981 4.340 0.000 0.000 0.273 98 Q C -0.715 175.118 176.000 -0.279 0.000 1.089 98 Q CA -0.907 54.867 55.803 -0.048 0.000 0.812 98 Q CB 2.770 31.480 28.738 -0.047 0.000 1.353 98 Q HN 0.733 nan 8.270 nan 0.000 0.438 99 A N 2.313 124.807 122.820 -0.543 0.000 2.363 99 A HA 0.348 4.668 4.320 0.000 0.000 0.270 99 A C -0.189 177.166 177.584 -0.382 0.000 1.121 99 A CA -0.330 51.205 52.037 -0.836 0.000 0.800 99 A CB 0.358 18.785 19.000 -0.956 0.000 1.052 99 A HN 0.654 nan 8.150 nan 0.000 0.493 100 R N 1.295 121.614 120.500 -0.302 0.000 2.491 100 R HA 0.437 4.777 4.340 0.000 0.000 0.283 100 R C 1.000 177.215 176.300 -0.142 0.000 1.072 100 R CA 1.272 57.273 56.100 -0.166 0.000 1.048 100 R CB 0.413 30.643 30.300 -0.117 0.000 0.983 100 R HN 1.517 nan 8.270 nan 0.000 0.450 101 G N 1.626 110.365 108.800 -0.102 0.000 2.681 101 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 101 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 101 G C -0.285 174.570 174.900 -0.074 0.000 1.353 101 G CA -0.832 44.219 45.100 -0.083 0.000 0.872 101 G HN 0.518 nan 8.290 nan 0.000 0.557 102 L N 1.475 122.661 121.223 -0.061 0.000 2.583 102 L HA 0.246 4.586 4.340 0.000 0.000 0.239 102 L C 2.102 178.954 176.870 -0.030 0.000 1.347 102 L CA 0.193 55.011 54.840 -0.037 0.000 1.246 102 L CB -0.402 41.645 42.059 -0.020 0.000 1.496 102 L HN 0.670 nan 8.230 nan 0.000 0.413 103 T N -0.717 113.813 114.554 -0.040 0.000 2.759 103 T HA -0.124 4.226 4.350 0.000 0.000 0.269 103 T C 1.496 176.211 174.700 0.025 0.000 1.042 103 T CA 1.313 63.400 62.100 -0.021 0.000 1.140 103 T CB -0.000 68.844 68.868 -0.041 0.000 0.864 103 T HN 0.425 nan 8.240 nan 0.000 0.455 104 E N 0.987 121.203 120.200 0.027 0.000 2.476 104 E HA 0.131 4.481 4.350 0.000 0.000 0.191 104 E C 0.531 177.171 176.600 0.066 0.000 1.064 104 E CA 0.020 56.447 56.400 0.044 0.000 0.866 104 E CB 0.042 29.758 29.700 0.026 0.000 0.952 104 E HN 0.459 nan 8.360 nan 0.000 0.492 105 K N 1.208 121.668 120.400 0.099 0.000 2.350 105 K HA 0.114 4.434 4.320 0.000 0.000 0.279 105 K C -0.438 176.298 176.600 0.228 0.000 1.027 105 K CA 0.359 56.740 56.287 0.157 0.000 0.969 105 K CB 0.644 33.258 32.500 0.190 0.000 0.954 105 K HN -0.212 nan 8.250 nan 0.000 0.474 106 T N 5.859 120.447 114.554 0.057 0.000 2.863 106 T HA 0.417 4.767 4.350 0.000 0.000 0.285 106 T C -2.452 172.004 174.700 -0.407 0.000 1.009 106 T CA -1.329 60.667 62.100 -0.173 0.000 0.989 106 T CB 1.699 70.504 68.868 -0.105 0.000 1.004 106 T HN 0.573 nan 8.240 nan 0.000 0.455 107 P HA 0.306 nan 4.420 nan 0.000 0.276 107 P C -1.287 175.831 177.300 -0.304 0.000 1.261 107 P CA -0.544 62.135 63.100 -0.702 0.000 0.800 107 P CB 0.677 31.791 31.700 -0.976 0.000 1.066 108 D N 1.327 121.620 120.400 -0.177 0.000 2.443 108 D HA 0.325 4.965 4.640 0.000 0.000 0.221 108 D C -0.400 175.848 176.300 -0.087 0.000 1.097 108 D CA -0.306 53.633 54.000 -0.103 0.000 0.865 108 D CB 0.246 41.013 40.800 -0.056 0.000 1.034 108 D HN 0.206 nan 8.370 nan 0.000 0.511 109 L N 1.339 122.509 121.223 -0.089 0.000 2.331 109 L HA 0.387 4.727 4.340 0.000 0.000 0.275 109 L C 1.083 177.927 176.870 -0.044 0.000 1.022 109 L CA -1.054 53.747 54.840 -0.064 0.000 0.812 109 L CB 1.836 43.851 42.059 -0.073 0.000 1.257 109 L HN 0.432 nan 8.230 nan 0.000 0.435 110 S N -0.624 115.058 115.700 -0.030 0.000 2.596 110 S HA 0.053 4.523 4.470 0.000 0.000 0.260 110 S C 0.573 175.160 174.600 -0.022 0.000 1.336 110 S CA -0.597 57.590 58.200 -0.022 0.000 0.993 110 S CB 0.802 63.993 63.200 -0.014 0.000 0.923 110 S HN 0.621 nan 8.310 nan 0.000 0.567 111 D N 0.564 120.953 120.400 -0.018 0.000 2.144 111 D HA -0.106 4.535 4.640 0.000 0.000 0.199 111 D C 1.746 178.038 176.300 -0.014 0.000 0.984 111 D CA 1.549 55.539 54.000 -0.017 0.000 0.834 111 D CB -0.236 40.556 40.800 -0.013 0.000 0.955 111 D HN 0.779 nan 8.370 nan 0.000 0.465 112 E N 0.993 121.187 120.200 -0.011 0.000 2.072 112 E HA -0.126 4.224 4.350 0.000 0.000 0.190 112 E C 1.271 177.867 176.600 -0.007 0.000 0.982 112 E CA 1.080 57.475 56.400 -0.008 0.000 0.803 112 E CB -0.027 29.669 29.700 -0.005 0.000 0.755 112 E HN 0.036 nan 8.360 nan 0.000 0.453 113 D N -0.365 120.029 120.400 -0.010 0.000 2.219 113 D HA -0.038 4.602 4.640 0.000 0.000 0.205 113 D C 1.556 177.848 176.300 -0.014 0.000 0.970 113 D CA 1.246 55.241 54.000 -0.009 0.000 0.851 113 D CB -0.221 40.573 40.800 -0.011 0.000 0.943 113 D HN 0.306 nan 8.370 nan 0.000 0.488 114 A N 0.210 123.017 122.820 -0.021 0.000 1.970 114 A HA -0.080 4.240 4.320 0.000 0.000 0.216 114 A C 2.133 179.707 177.584 -0.017 0.000 1.170 114 A CA 0.771 52.792 52.037 -0.027 0.000 0.645 114 A CB -0.244 18.736 19.000 -0.034 0.000 0.816 114 A HN 0.047 nan 8.150 nan 0.000 0.447 115 R N -0.367 120.127 120.500 -0.011 0.000 2.090 115 R HA 0.041 4.381 4.340 0.000 0.000 0.228 115 R C 1.779 178.081 176.300 0.004 0.000 1.110 115 R CA 1.126 57.224 56.100 -0.004 0.000 0.973 115 R CB -0.272 30.025 30.300 -0.004 0.000 0.869 115 R HN 0.532 nan 8.270 nan 0.000 0.440 116 L N 0.515 121.740 121.223 0.004 0.000 2.156 116 L HA -0.133 4.207 4.340 0.000 0.000 0.208 116 L C 2.337 179.219 176.870 0.020 0.000 1.095 116 L CA 0.311 55.158 54.840 0.011 0.000 0.770 116 L CB -0.277 41.787 42.059 0.009 0.000 0.914 116 L HN 0.216 nan 8.230 nan 0.000 0.439 117 L N -0.484 120.747 121.223 0.014 0.000 2.093 117 L HA -0.137 4.203 4.340 0.000 0.000 0.208 117 L C 2.381 179.273 176.870 0.037 0.000 1.085 117 L CA 1.903 56.755 54.840 0.020 0.000 0.755 117 L CB -0.551 41.507 42.059 -0.001 0.000 0.904 117 L HN 0.107 nan 8.230 nan 0.000 0.435 118 T N -1.172 113.396 114.554 0.022 0.000 2.867 118 T HA -0.194 4.156 4.350 0.000 0.000 0.268 118 T C 1.738 176.485 174.700 0.079 0.000 1.057 118 T CA 1.425 63.549 62.100 0.040 0.000 1.136 118 T CB -0.082 68.793 68.868 0.012 0.000 0.874 118 T HN 0.458 nan 8.240 nan 0.000 0.466 119 Q N 0.866 120.697 119.800 0.051 0.000 2.049 119 Q HA -0.044 4.296 4.340 0.000 0.000 0.198 119 Q C 2.544 178.575 176.000 0.051 0.000 0.971 119 Q CA 1.008 56.836 55.803 0.042 0.000 0.833 119 Q CB -0.026 28.726 28.738 0.024 0.000 0.896 119 Q HN 0.353 nan 8.270 nan 0.000 0.434 120 R N -0.482 120.053 120.500 0.059 0.000 2.091 120 R HA -0.209 4.131 4.340 0.000 0.000 0.238 120 R C 2.388 178.731 176.300 0.072 0.000 1.136 120 R CA 1.708 57.843 56.100 0.059 0.000 0.959 120 R CB -0.394 29.942 30.300 0.060 0.000 0.856 120 R HN 0.472 nan 8.270 nan 0.000 0.437 121 H N -0.010 119.061 119.070 0.002 0.000 2.462 121 H HA -0.059 4.497 4.556 0.000 0.000 0.292 121 H C 1.971 177.298 175.328 -0.002 0.000 1.049 121 H CA 1.304 57.350 56.048 -0.002 0.000 1.334 121 H CB 0.213 29.973 29.762 -0.005 0.000 1.404 121 H HN 0.174 nan 8.280 nan 0.000 0.544 122 R N 0.237 120.748 120.500 0.017 0.000 2.075 122 R HA -0.025 4.315 4.340 0.000 0.000 0.220 122 R C 2.310 178.582 176.300 -0.047 0.000 1.118 122 R CA 0.944 57.029 56.100 -0.024 0.000 0.986 122 R CB 0.055 30.378 30.300 0.039 0.000 0.884 122 R HN 0.129 nan 8.270 nan 0.000 0.439 123 V N 0.649 120.553 119.914 -0.017 0.000 2.270 123 V HA -0.005 4.115 4.120 0.000 0.000 0.245 123 V C 1.591 177.675 176.094 -0.017 0.000 1.043 123 V CA 1.549 63.842 62.300 -0.012 0.000 1.014 123 V CB -1.120 30.706 31.823 0.005 0.000 0.645 123 V HN 0.776 nan 8.190 nan 0.000 0.447 124 G N 1.105 109.896 108.800 -0.016 0.000 2.601 124 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 124 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 124 G C -0.238 174.680 174.900 0.030 0.000 1.294 124 G CA 0.408 45.497 45.100 -0.018 0.000 0.912 124 G HN 0.921 nan 8.290 nan 0.000 0.574 125 K N -0.789 119.614 120.400 0.005 0.000 2.575 125 K HA 0.686 5.006 4.320 0.000 0.000 0.279 125 K C -2.935 173.566 176.600 -0.165 0.000 0.969 125 K CA -1.396 54.899 56.287 0.014 0.000 0.868 125 K CB 1.912 34.481 32.500 0.115 0.000 1.457 125 K HN 0.639 nan 8.250 nan 0.000 0.426 126 P HA 0.097 nan 4.420 nan 0.000 0.274 126 P C 0.118 177.087 177.300 -0.552 0.000 1.256 126 P CA -0.371 62.387 63.100 -0.570 0.000 0.795 126 P CB 0.728 31.912 31.700 -0.862 0.000 1.038 127 Q N -0.539 119.046 119.800 -0.358 0.000 2.135 127 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 127 Q C 0.172 176.119 176.000 -0.088 0.000 0.981 127 Q CA 1.011 56.709 55.803 -0.176 0.000 0.856 127 Q CB -0.427 28.252 28.738 -0.099 0.000 0.902 127 Q HN 0.468 nan 8.270 nan 0.000 0.425 128 F N 0.674 120.514 119.950 -0.182 0.000 3.074 128 F HA -0.222 4.305 4.527 0.000 0.000 0.287 128 F C -0.098 175.717 175.800 0.023 0.000 0.932 128 F CA -0.473 57.360 58.000 -0.278 0.000 0.995 128 F CB -1.356 37.333 39.000 -0.520 0.000 0.966 128 F HN 0.147 nan 8.300 nan 0.000 0.721 129 N N 0.982 119.830 118.700 0.246 0.000 2.495 129 N HA 0.280 5.020 4.740 0.000 0.000 0.280 129 N C 0.376 176.107 175.510 0.370 0.000 1.168 129 N CA -0.667 52.481 53.050 0.164 0.000 0.978 129 N CB 0.743 39.085 38.487 -0.241 0.000 1.191 129 N HN 0.267 nan 8.380 nan 0.000 0.497 130 R N 0.946 121.562 120.500 0.194 0.000 2.640 130 R HA -0.071 4.269 4.340 0.000 0.000 0.270 130 R C 0.295 176.708 176.300 0.189 0.000 1.024 130 R CA -0.110 56.031 56.100 0.069 0.000 1.085 130 R CB 0.393 30.672 30.300 -0.035 0.000 0.963 130 R HN 0.594 nan 8.270 nan 0.000 0.426 131 Q N 3.124 122.960 119.800 0.059 0.000 2.286 131 Q HA -0.090 4.250 4.340 0.000 0.000 0.290 131 Q C -0.715 175.332 176.000 0.079 0.000 1.049 131 Q CA 0.054 55.922 55.803 0.108 0.000 0.923 131 Q CB 0.549 29.301 28.738 0.024 0.000 1.183 131 Q HN 0.634 nan 8.270 nan 0.000 0.383 132 D N 1.128 121.567 120.400 0.066 0.000 2.911 132 D HA -0.246 4.394 4.640 0.000 0.000 0.227 132 D C 0.824 176.983 176.300 -0.235 0.000 1.164 132 D CA 1.466 55.343 54.000 -0.205 0.000 0.782 132 D CB -1.331 39.367 40.800 -0.170 0.000 1.094 132 D HN 0.954 nan 8.370 nan 0.000 0.425 133 H N -0.173 118.880 119.070 -0.029 0.000 2.457 133 H HA -0.124 4.432 4.556 0.000 0.000 0.294 133 H C 1.746 177.075 175.328 0.001 0.000 1.064 133 H CA 1.914 57.964 56.048 0.003 0.000 1.330 133 H CB -0.590 29.215 29.762 0.071 0.000 1.395 133 H HN 0.629 nan 8.280 nan 0.000 0.541 134 H N 0.105 118.733 119.070 -0.737 0.000 2.548 134 H HA 0.229 4.785 4.556 0.000 0.000 0.268 134 H C 1.693 176.901 175.328 -0.201 0.000 0.975 134 H CA 0.288 56.052 56.048 -0.473 0.000 1.195 134 H CB 0.104 29.562 29.762 -0.506 0.000 1.397 134 H HN 0.233 nan 8.280 nan 0.000 0.572 135 K N -0.469 119.586 120.400 -0.573 0.000 2.323 135 K HA 0.113 4.434 4.320 0.000 0.000 0.197 135 K C -0.031 176.462 176.600 -0.177 0.000 1.043 135 K CA 0.284 56.356 56.287 -0.357 0.000 0.997 135 K CB 0.529 32.785 32.500 -0.407 0.000 0.807 135 K HN -0.013 nan 8.250 nan 0.000 0.497 136 K N 0.662 120.974 120.400 -0.146 0.000 2.535 136 K HA 0.191 4.511 4.320 0.000 0.000 0.250 136 K C -0.172 176.405 176.600 -0.038 0.000 0.948 136 K CA -0.221 56.021 56.287 -0.076 0.000 0.796 136 K CB 1.412 33.870 32.500 -0.069 0.000 1.216 136 K HN -0.252 nan 8.250 nan 0.000 0.432 137 K N 1.726 122.114 120.400 -0.020 0.000 2.209 137 K HA -0.166 4.154 4.320 0.000 0.000 0.204 137 K C 1.313 177.919 176.600 0.009 0.000 1.048 137 K CA 1.491 57.780 56.287 0.003 0.000 0.940 137 K CB 0.100 32.602 32.500 0.003 0.000 0.729 137 K HN 0.515 nan 8.250 nan 0.000 0.451 138 R N 0.346 120.845 120.500 -0.002 0.000 2.276 138 R HA 0.028 4.368 4.340 0.000 0.000 0.203 138 R C 0.196 176.498 176.300 0.003 0.000 1.017 138 R CA 0.392 56.492 56.100 -0.001 0.000 1.010 138 R CB -0.022 30.273 30.300 -0.009 0.000 0.900 138 R HN -0.165 nan 8.270 nan 0.000 0.469 139 V N 3.225 123.143 119.914 0.007 0.000 2.334 139 V HA 0.143 4.263 4.120 0.000 0.000 0.267 139 V C 0.305 176.435 176.094 0.061 0.000 1.040 139 V CA -0.654 61.656 62.300 0.017 0.000 0.866 139 V CB 1.015 32.840 31.823 0.003 0.000 1.019 139 V HN 0.441 nan 8.190 nan 0.000 0.468 140 S N 2.936 118.664 115.700 0.046 0.000 2.600 140 S HA 0.070 4.540 4.470 0.000 0.000 0.265 140 S C 1.430 176.063 174.600 0.056 0.000 1.325 140 S CA 0.429 58.662 58.200 0.056 0.000 1.002 140 S CB 1.255 64.471 63.200 0.027 0.000 0.921 140 S HN 0.705 nan 8.310 nan 0.000 0.554 141 T N 0.991 115.553 114.554 0.013 0.000 2.881 141 T HA -0.051 4.299 4.350 0.000 0.000 0.270 141 T C 1.065 175.727 174.700 -0.064 0.000 1.068 141 T CA 1.288 63.303 62.100 -0.142 0.000 1.131 141 T CB -0.747 68.022 68.868 -0.165 0.000 0.871 141 T HN 0.801 nan 8.240 nan 0.000 0.479 142 S N 1.468 117.169 115.700 0.002 0.000 2.563 142 S HA -0.010 4.460 4.470 0.000 0.000 0.294 142 S C -0.107 174.540 174.600 0.079 0.000 1.279 142 S CA -0.679 57.550 58.200 0.049 0.000 1.069 142 S CB -0.227 62.992 63.200 0.032 0.000 0.828 142 S HN 0.512 nan 8.310 nan 0.000 0.497 143 W N 6.528 127.809 121.300 -0.033 0.000 2.264 143 W HA 0.213 4.873 4.660 0.000 0.000 0.331 143 W C -0.282 176.223 176.519 -0.023 0.000 1.364 143 W CA -0.294 57.036 57.345 -0.025 0.000 1.253 143 W CB 0.376 29.811 29.460 -0.042 0.000 1.215 143 W HN 0.595 nan 8.180 nan 0.000 0.561 144 R N 4.904 124.845 120.500 -0.932 0.000 2.621 144 R HA 0.173 4.513 4.340 0.000 0.000 0.284 144 R C -0.586 175.008 176.300 -1.177 0.000 0.998 144 R CA -1.136 54.514 56.100 -0.751 0.000 0.895 144 R CB 1.900 31.963 30.300 -0.395 0.000 1.195 144 R HN 0.527 nan 8.270 nan 0.000 0.450 145 K N 4.256 124.271 120.400 -0.641 0.000 2.416 145 K HA 0.126 4.446 4.320 0.000 0.000 0.283 145 K C -1.867 174.552 176.600 -0.302 0.000 1.037 145 K CA -1.069 55.005 56.287 -0.356 0.000 0.995 145 K CB 0.483 32.948 32.500 -0.059 0.000 0.938 145 K HN 0.211 nan 8.250 nan 0.000 0.475 146 P HA 0.026 nan 4.420 nan 0.000 0.269 146 P C -0.429 176.830 177.300 -0.069 0.000 1.252 146 P CA -0.065 62.946 63.100 -0.147 0.000 0.780 146 P CB 0.773 32.430 31.700 -0.072 0.000 0.829 147 R N 2.253 122.709 120.500 -0.073 0.000 2.223 147 R HA 0.088 4.428 4.340 0.000 0.000 0.198 147 R C 1.382 177.667 176.300 -0.026 0.000 0.984 147 R CA 0.176 56.251 56.100 -0.042 0.000 1.018 147 R CB -0.456 29.814 30.300 -0.049 0.000 0.945 147 R HN 0.490 nan 8.270 nan 0.000 0.479 148 G N 2.042 110.825 108.800 -0.028 0.000 2.305 148 G HA2 -0.080 3.880 3.960 0.000 0.000 0.243 148 G HA3 -0.080 3.880 3.960 0.000 0.000 0.243 148 G C 0.771 175.668 174.900 -0.005 0.000 1.288 148 G CA -0.296 44.794 45.100 -0.017 0.000 0.901 148 G HN 0.130 nan 8.290 nan 0.000 0.516 149 Q N 1.588 121.386 119.800 -0.003 0.000 2.234 149 Q HA -0.100 4.240 4.340 0.000 0.000 0.206 149 Q C 2.183 178.187 176.000 0.006 0.000 0.980 149 Q CA 1.174 56.978 55.803 0.003 0.000 0.869 149 Q CB -0.030 28.709 28.738 0.001 0.000 0.912 149 Q HN 0.732 nan 8.270 nan 0.000 0.436 150 L N -0.165 121.061 121.223 0.004 0.000 2.693 150 L HA 0.200 4.540 4.340 0.000 0.000 0.235 150 L C 0.853 177.729 176.870 0.010 0.000 1.127 150 L CA -0.380 54.464 54.840 0.007 0.000 0.914 150 L CB 0.466 42.527 42.059 0.004 0.000 1.193 150 L HN -0.133 nan 8.230 nan 0.000 0.502 151 S N 1.007 116.712 115.700 0.009 0.000 2.596 151 S HA -0.026 4.444 4.470 0.000 0.000 0.298 151 S C 1.470 176.086 174.600 0.027 0.000 1.255 151 S CA -0.300 57.907 58.200 0.012 0.000 1.083 151 S CB 0.456 63.659 63.200 0.005 0.000 0.837 151 S HN 0.159 nan 8.310 nan 0.000 0.499 152 K N 4.284 124.702 120.400 0.031 0.000 2.097 152 K HA -0.154 4.166 4.320 0.000 0.000 0.206 152 K C 2.059 178.695 176.600 0.059 0.000 1.049 152 K CA 1.502 57.813 56.287 0.041 0.000 0.933 152 K CB -0.528 31.995 32.500 0.039 0.000 0.717 152 K HN 0.840 nan 8.250 nan 0.000 0.442 153 Q N 0.947 120.789 119.800 0.071 0.000 2.119 153 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 153 Q C 2.271 178.339 176.000 0.113 0.000 0.972 153 Q CA 1.041 56.908 55.803 0.107 0.000 0.847 153 Q CB 0.092 28.909 28.738 0.131 0.000 0.903 153 Q HN 0.166 nan 8.270 nan 0.000 0.433 154 R N 0.138 120.687 120.500 0.082 0.000 2.115 154 R HA -0.080 4.260 4.340 0.000 0.000 0.230 154 R C 1.761 178.106 176.300 0.074 0.000 1.111 154 R CA 1.165 57.312 56.100 0.079 0.000 0.976 154 R CB 0.100 30.428 30.300 0.046 0.000 0.870 154 R HN 0.195 nan 8.270 nan 0.000 0.445 155 R N -1.050 119.487 120.500 0.062 0.000 2.299 155 R HA 0.063 4.403 4.340 0.000 0.000 0.197 155 R C 0.824 177.162 176.300 0.062 0.000 0.971 155 R CA 0.596 56.729 56.100 0.054 0.000 1.030 155 R CB 0.376 30.701 30.300 0.041 0.000 0.932 155 R HN 0.440 nan 8.270 nan 0.000 0.477 156 G N 1.558 110.405 108.800 0.078 0.000 2.182 156 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 156 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 156 G C 0.077 175.018 174.900 0.068 0.000 1.042 156 G CA -0.338 44.812 45.100 0.084 0.000 0.775 156 G HN 0.235 nan 8.290 nan 0.000 0.501 157 I N 0.614 121.221 120.570 0.062 0.000 2.533 157 I HA 0.107 4.277 4.170 0.000 0.000 0.284 157 I C 1.258 177.406 176.117 0.051 0.000 1.109 157 I CA -0.155 61.175 61.300 0.050 0.000 1.412 157 I CB 0.840 38.866 38.000 0.043 0.000 1.396 157 I HN 0.081 nan 8.210 nan 0.000 0.543 158 K N 5.348 125.774 120.400 0.042 0.000 2.453 158 K HA 0.097 4.417 4.320 0.000 0.000 0.280 158 K C 0.890 177.510 176.600 0.032 0.000 1.045 158 K CA 1.056 57.365 56.287 0.037 0.000 1.059 158 K CB 0.202 32.720 32.500 0.029 0.000 0.901 158 K HN 0.973 nan 8.250 nan 0.000 0.475 159 G N 3.992 112.811 108.800 0.032 0.000 2.218 159 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 159 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 159 G C 0.538 175.459 174.900 0.035 0.000 0.994 159 G CA -0.309 44.806 45.100 0.024 0.000 0.637 159 G HN 0.587 nan 8.290 nan 0.000 0.505 160 K N 1.342 121.774 120.400 0.053 0.000 2.437 160 K HA 0.463 4.783 4.320 0.000 0.000 0.198 160 K C 1.176 177.835 176.600 0.099 0.000 1.024 160 K CA 0.770 57.103 56.287 0.076 0.000 1.148 160 K CB 0.153 32.700 32.500 0.078 0.000 0.860 160 K HN 1.720 nan 8.250 nan 0.000 0.515 161 G N 1.656 110.499 108.800 0.072 0.000 2.705 161 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 161 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 161 G C -1.131 173.820 174.900 0.085 0.000 1.285 161 G CA -0.891 44.247 45.100 0.064 0.000 0.800 161 G HN 0.143 nan 8.290 nan 0.000 0.611 162 D N 0.291 120.687 120.400 -0.007 0.000 2.345 162 D HA 0.491 5.131 4.640 0.000 0.000 0.247 162 D C 0.743 177.135 176.300 0.154 0.000 1.108 162 D CA 0.582 54.599 54.000 0.028 0.000 0.894 162 D CB 1.599 42.287 40.800 -0.187 0.000 1.203 162 D HN 0.449 nan 8.370 nan 0.000 0.430 163 T N 0.636 115.326 114.554 0.227 0.000 2.909 163 T HA 0.221 4.571 4.350 0.000 0.000 0.286 163 T C 0.005 174.682 174.700 -0.037 0.000 1.002 163 T CA -0.669 61.577 62.100 0.243 0.000 1.074 163 T CB 0.930 69.981 68.868 0.304 0.000 0.984 163 T HN -0.011 nan 8.240 nan 0.000 0.495 164 V N 5.235 124.870 119.914 -0.465 0.000 2.485 164 V HA 0.261 4.381 4.120 0.000 0.000 0.287 164 V C 0.475 176.442 176.094 -0.213 0.000 1.022 164 V CA 0.508 62.334 62.300 -0.789 0.000 1.067 164 V CB 0.282 31.458 31.823 -1.079 0.000 0.967 164 V HN 0.871 nan 8.190 nan 0.000 0.479 165 E N 2.541 122.708 120.200 -0.056 0.000 2.416 165 E HA 0.630 4.980 4.350 0.000 0.000 0.273 165 E C 0.625 177.291 176.600 0.110 0.000 0.935 165 E CA -0.404 56.065 56.400 0.116 0.000 0.784 165 E CB 1.977 31.835 29.700 0.263 0.000 1.301 165 E HN 0.528 nan 8.360 nan 0.000 0.454 166 A N 0.760 123.619 122.820 0.065 0.000 2.014 166 A HA -0.019 4.301 4.320 0.000 0.000 0.218 166 A C 1.824 179.435 177.584 0.044 0.000 1.163 166 A CA 1.557 53.617 52.037 0.039 0.000 0.652 166 A CB -0.723 18.287 19.000 0.017 0.000 0.808 166 A HN 0.670 nan 8.150 nan 0.000 0.449 167 G N -1.913 106.902 108.800 0.025 0.000 2.625 167 G HA2 -0.070 3.890 3.960 0.000 0.000 0.214 167 G HA3 -0.070 3.890 3.960 0.000 0.000 0.214 167 G C 0.967 175.774 174.900 -0.154 0.000 1.132 167 G CA 0.569 45.616 45.100 -0.088 0.000 0.782 167 G HN 0.481 nan 8.290 nan 0.000 0.538 168 F N 0.482 120.438 119.950 0.011 0.000 2.765 168 F HA 0.326 4.853 4.527 0.000 0.000 0.302 168 F C 1.470 177.284 175.800 0.022 0.000 1.111 168 F CA -0.423 57.605 58.000 0.047 0.000 1.359 168 F CB 0.322 39.400 39.000 0.130 0.000 1.097 168 F HN -0.183 nan 8.300 nan 0.000 0.577 169 R N 1.211 121.792 120.500 0.136 0.000 2.679 169 R HA 0.081 4.421 4.340 0.000 0.000 0.268 169 R C 0.629 176.965 176.300 0.060 0.000 1.044 169 R CA 0.093 56.238 56.100 0.075 0.000 1.105 169 R CB 0.397 30.718 30.300 0.035 0.000 0.989 169 R HN 0.159 nan 8.270 nan 0.000 0.447 170 S N 2.335 118.066 115.700 0.052 0.000 2.617 170 S HA 0.415 4.885 4.470 0.000 0.000 0.269 170 S C -2.343 172.274 174.600 0.027 0.000 1.292 170 S CA -1.404 56.822 58.200 0.042 0.000 1.010 170 S CB 0.892 64.119 63.200 0.044 0.000 0.944 170 S HN 0.281 nan 8.310 nan 0.000 0.536 171 P HA 0.159 nan 4.420 nan 0.000 0.265 171 P C 0.780 178.090 177.300 0.017 0.000 1.193 171 P CA -0.042 63.068 63.100 0.016 0.000 0.765 171 P CB 0.157 31.865 31.700 0.014 0.000 0.823 172 T N 2.400 116.962 114.554 0.013 0.000 2.653 172 T HA -0.265 4.085 4.350 0.000 0.000 0.268 172 T C 1.721 176.431 174.700 0.016 0.000 1.035 172 T CA 2.096 64.204 62.100 0.014 0.000 1.154 172 T CB -0.680 68.194 68.868 0.010 0.000 0.862 172 T HN 0.509 nan 8.240 nan 0.000 0.441 173 A N -0.183 122.646 122.820 0.013 0.000 2.178 173 A HA 0.125 4.446 4.320 0.000 0.000 0.218 173 A C 2.202 179.796 177.584 0.018 0.000 1.157 173 A CA 1.026 53.071 52.037 0.014 0.000 0.689 173 A CB -0.285 18.720 19.000 0.009 0.000 0.787 173 A HN 0.400 nan 8.150 nan 0.000 0.465 174 V N -1.551 118.376 119.914 0.021 0.000 3.411 174 V HA 0.215 4.335 4.120 0.000 0.000 0.287 174 V C 0.747 176.862 176.094 0.035 0.000 1.543 174 V CA -0.319 61.997 62.300 0.027 0.000 1.028 174 V CB -0.262 31.576 31.823 0.024 0.000 0.840 174 V HN 0.537 nan 8.190 nan 0.000 0.435 175 R N 0.740 121.259 120.500 0.031 0.000 2.480 175 R HA 0.304 4.644 4.340 0.000 0.000 0.303 175 R C 1.249 177.571 176.300 0.038 0.000 0.985 175 R CA 1.415 57.535 56.100 0.032 0.000 1.051 175 R CB -0.029 30.287 30.300 0.026 0.000 0.935 175 R HN 0.596 nan 8.270 nan 0.000 0.410 176 G N 3.122 111.947 108.800 0.041 0.000 2.175 176 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 176 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 176 G C -0.081 174.861 174.900 0.068 0.000 0.982 176 G CA 0.025 45.153 45.100 0.048 0.000 0.641 176 G HN 0.564 nan 8.290 nan 0.000 0.527 177 K N 0.582 121.027 120.400 0.074 0.000 2.202 177 K HA 0.315 4.635 4.320 0.000 0.000 0.264 177 K C 0.561 177.242 176.600 0.135 0.000 1.010 177 K CA -0.704 55.650 56.287 0.111 0.000 0.940 177 K CB 0.531 33.087 32.500 0.094 0.000 0.983 177 K HN 0.371 nan 8.250 nan 0.000 0.475 178 H N 3.611 122.736 119.070 0.091 0.000 2.690 178 H HA 0.033 4.589 4.556 0.000 0.000 0.365 178 H C -1.703 173.674 175.328 0.083 0.000 1.142 178 H CA -1.443 54.661 56.048 0.094 0.000 1.417 178 H CB 1.194 31.035 29.762 0.132 0.000 1.446 178 H HN 0.376 nan 8.280 nan 0.000 0.599 179 P HA -0.166 nan 4.420 nan 0.000 0.222 179 P C 1.244 178.595 177.300 0.086 0.000 1.142 179 P CA 1.527 64.595 63.100 -0.054 0.000 0.788 179 P CB 0.053 31.674 31.700 -0.133 0.000 0.767 180 S N -1.833 114.073 115.700 0.343 0.000 2.489 180 S HA 0.194 4.664 4.470 0.000 0.000 0.228 180 S C 1.763 176.395 174.600 0.054 0.000 0.995 180 S CA 0.855 59.197 58.200 0.238 0.000 0.934 180 S CB -0.943 62.482 63.200 0.376 0.000 0.771 180 S HN 0.302 nan 8.310 nan 0.000 0.522 181 G N 0.002 108.866 108.800 0.107 0.000 2.201 181 G HA2 -0.196 3.764 3.960 0.000 0.000 0.212 181 G HA3 -0.196 3.764 3.960 0.000 0.000 0.212 181 G C -0.032 174.883 174.900 0.026 0.000 0.994 181 G CA -0.334 44.767 45.100 0.002 0.000 0.644 181 G HN 0.494 nan 8.290 nan 0.000 0.508 182 F N 1.953 121.941 119.950 0.064 0.000 2.459 182 F HA 0.437 4.964 4.527 0.000 0.000 0.346 182 F C 1.001 176.826 175.800 0.043 0.000 1.128 182 F CA -0.359 57.654 58.000 0.021 0.000 1.268 182 F CB 0.668 39.637 39.000 -0.051 0.000 1.161 182 F HN -0.059 nan 8.300 nan 0.000 0.583 183 E N 2.824 123.197 120.200 0.287 0.000 2.249 183 E HA 0.135 4.485 4.350 0.000 0.000 0.280 183 E C -0.614 176.046 176.600 0.100 0.000 1.016 183 E CA -0.372 56.122 56.400 0.156 0.000 0.830 183 E CB 1.216 30.983 29.700 0.112 0.000 1.081 183 E HN 0.574 nan 8.360 nan 0.000 0.395 184 E N 1.332 121.575 120.200 0.072 0.000 2.283 184 E HA 0.303 4.653 4.350 0.000 0.000 0.278 184 E C -0.724 175.876 176.600 0.000 0.000 1.027 184 E CA -0.470 55.940 56.400 0.017 0.000 0.843 184 E CB 1.722 31.446 29.700 0.040 0.000 1.062 184 E HN 0.096 nan 8.360 nan 0.000 0.401 185 V N 3.796 123.688 119.914 -0.036 0.000 2.483 185 V HA 0.258 4.378 4.120 0.000 0.000 0.297 185 V C -0.013 176.049 176.094 -0.054 0.000 1.027 185 V CA -0.737 61.545 62.300 -0.031 0.000 0.855 185 V CB 1.646 33.450 31.823 -0.033 0.000 0.995 185 V HN 0.567 nan 8.190 nan 0.000 0.424 186 R N 3.141 123.615 120.500 -0.043 0.000 2.248 186 R HA 0.542 4.882 4.340 0.000 0.000 0.328 186 R C -0.845 175.374 176.300 -0.136 0.000 1.067 186 R CA -0.089 55.953 56.100 -0.097 0.000 0.924 186 R CB 1.244 31.507 30.300 -0.061 0.000 1.013 186 R HN 0.551 nan 8.270 nan 0.000 0.454 187 V N 5.644 125.435 119.914 -0.204 0.000 2.435 187 V HA 0.258 4.378 4.120 0.000 0.000 0.290 187 V C 0.011 175.927 176.094 -0.297 0.000 1.030 187 V CA -0.228 61.973 62.300 -0.166 0.000 0.881 187 V CB 1.565 33.332 31.823 -0.092 0.000 0.983 187 V HN 0.933 nan 8.190 nan 0.000 0.445 188 H N 5.658 124.722 119.070 -0.010 0.000 2.681 188 H HA 0.273 4.829 4.556 0.000 0.000 0.268 188 H C 0.473 175.796 175.328 -0.007 0.000 0.967 188 H CA 0.664 56.708 56.048 -0.007 0.000 1.233 188 H CB 0.787 30.546 29.762 -0.004 0.000 1.445 188 H HN 0.825 nan 8.280 nan 0.000 0.494 189 N N -0.701 118.056 118.700 0.095 0.000 3.316 189 N HA 0.094 4.834 4.740 0.000 0.000 0.300 189 N C 0.514 176.037 175.510 0.022 0.000 1.567 189 N CA -0.496 52.583 53.050 0.049 0.000 0.821 189 N CB 1.917 40.434 38.487 0.049 0.000 1.748 189 N HN -0.268 nan 8.380 nan 0.000 0.603 190 V N 0.488 120.410 119.914 0.012 0.000 2.453 190 V HA -0.148 3.972 4.120 0.000 0.000 0.247 190 V C 1.354 177.451 176.094 0.003 0.000 1.048 190 V CA 1.568 63.869 62.300 0.002 0.000 1.049 190 V CB -0.676 31.146 31.823 -0.001 0.000 0.672 190 V HN 0.636 nan 8.190 nan 0.000 0.457 191 D N -0.001 120.405 120.400 0.010 0.000 2.371 191 D HA -0.109 4.531 4.640 0.000 0.000 0.221 191 D C 1.341 177.649 176.300 0.013 0.000 0.986 191 D CA 0.698 54.703 54.000 0.009 0.000 0.899 191 D CB -0.001 40.805 40.800 0.010 0.000 0.902 191 D HN 0.425 nan 8.370 nan 0.000 0.530 192 D N 0.062 120.474 120.400 0.019 0.000 2.347 192 D HA 0.031 4.671 4.640 0.000 0.000 0.213 192 D C 2.062 178.364 176.300 0.005 0.000 0.985 192 D CA 0.059 54.073 54.000 0.024 0.000 0.879 192 D CB 0.293 41.122 40.800 0.048 0.000 0.919 192 D HN 0.264 nan 8.370 nan 0.000 0.526 193 L N 0.447 121.667 121.223 -0.005 0.000 2.552 193 L HA 0.044 4.384 4.340 0.000 0.000 0.227 193 L C 0.936 177.800 176.870 -0.012 0.000 1.146 193 L CA 0.158 54.987 54.840 -0.017 0.000 0.858 193 L CB -0.027 42.018 42.059 -0.023 0.000 0.969 193 L HN -0.124 nan 8.230 nan 0.000 0.451 194 E N 0.220 120.417 120.200 -0.004 0.000 2.299 194 E HA 0.269 4.619 4.350 0.000 0.000 0.272 194 E C 0.983 177.583 176.600 0.001 0.000 1.043 194 E CA 0.765 57.164 56.400 -0.001 0.000 0.895 194 E CB 0.453 30.154 29.700 0.002 0.000 1.011 194 E HN 0.250 nan 8.360 nan 0.000 0.432 195 G N 2.866 111.666 108.800 0.001 0.000 2.176 195 G HA2 -0.242 3.718 3.960 0.000 0.000 0.232 195 G HA3 -0.242 3.718 3.960 0.000 0.000 0.232 195 G C 0.008 174.910 174.900 0.004 0.000 0.986 195 G CA 0.004 45.106 45.100 0.004 0.000 0.643 195 G HN 0.518 nan 8.290 nan 0.000 0.522 196 V N 1.895 121.807 119.914 -0.002 0.000 2.455 196 V HA 0.399 4.519 4.120 0.000 0.000 0.273 196 V C 0.289 176.384 176.094 0.001 0.000 1.045 196 V CA -0.194 62.102 62.300 -0.006 0.000 0.976 196 V CB 1.604 33.412 31.823 -0.026 0.000 0.993 196 V HN 0.346 nan 8.190 nan 0.000 0.475 197 D N 4.582 124.992 120.400 0.016 0.000 2.422 197 D HA 0.188 4.828 4.640 0.000 0.000 0.227 197 D C 1.318 177.649 176.300 0.052 0.000 1.190 197 D CA -0.013 54.006 54.000 0.032 0.000 0.905 197 D CB 1.323 42.147 40.800 0.040 0.000 1.034 197 D HN 0.613 nan 8.370 nan 0.000 0.507 198 G N 3.155 111.978 108.800 0.039 0.000 2.653 198 G HA2 -0.193 3.767 3.960 0.000 0.000 0.212 198 G HA3 -0.193 3.767 3.960 0.000 0.000 0.212 198 G C 0.893 175.895 174.900 0.170 0.000 1.138 198 G CA 0.123 45.255 45.100 0.053 0.000 0.782 198 G HN 0.450 nan 8.290 nan 0.000 0.535 199 D N -0.890 119.607 120.400 0.161 0.000 2.388 199 D HA 0.052 4.692 4.640 0.000 0.000 0.208 199 D C 2.127 178.533 176.300 0.177 0.000 1.035 199 D CA 0.717 54.811 54.000 0.157 0.000 0.875 199 D CB 0.452 41.292 40.800 0.067 0.000 0.984 199 D HN 0.189 nan 8.370 nan 0.000 0.508 200 T N 0.148 114.825 114.554 0.205 0.000 3.056 200 T HA 0.132 4.482 4.350 0.000 0.000 0.243 200 T C 0.513 175.426 174.700 0.355 0.000 0.995 200 T CA 0.075 62.286 62.100 0.185 0.000 1.091 200 T CB 1.100 70.025 68.868 0.096 0.000 0.990 200 T HN -0.024 nan 8.240 nan 0.000 0.464 201 E N 0.831 121.185 120.200 0.257 0.000 2.191 201 E HA 0.703 5.053 4.350 0.000 0.000 0.274 201 E C -0.890 175.613 176.600 -0.161 0.000 0.948 201 E CA -0.687 55.788 56.400 0.125 0.000 0.802 201 E CB 1.987 31.709 29.700 0.036 0.000 1.137 201 E HN 0.335 nan 8.360 nan 0.000 0.397 202 A N 2.113 124.677 122.820 -0.427 0.000 2.322 202 A HA 0.663 4.983 4.320 0.000 0.000 0.327 202 A C -0.922 176.449 177.584 -0.355 0.000 1.134 202 A CA -0.645 50.947 52.037 -0.741 0.000 0.831 202 A CB 1.548 19.797 19.000 -1.251 0.000 1.288 202 A HN 0.412 nan 8.150 nan 0.000 0.472 203 V N 0.741 120.471 119.914 -0.308 0.000 2.581 203 V HA 0.624 4.744 4.120 0.000 0.000 0.303 203 V C -0.087 175.909 176.094 -0.163 0.000 1.041 203 V CA -0.622 61.564 62.300 -0.189 0.000 0.907 203 V CB 1.674 33.408 31.823 -0.149 0.000 0.994 203 V HN 0.896 nan 8.190 nan 0.000 0.442 204 R N 5.268 125.693 120.500 -0.124 0.000 2.409 204 R HA 0.568 4.908 4.340 0.000 0.000 0.313 204 R C -1.029 175.203 176.300 -0.114 0.000 0.953 204 R CA -0.579 55.461 56.100 -0.100 0.000 0.849 204 R CB 1.095 31.355 30.300 -0.068 0.000 1.171 204 R HN 0.695 nan 8.270 nan 0.000 0.458 205 I N 3.884 124.395 120.570 -0.099 0.000 2.496 205 I HA 0.210 4.380 4.170 0.000 0.000 0.285 205 I C 0.908 176.957 176.117 -0.114 0.000 1.080 205 I CA -0.403 60.830 61.300 -0.112 0.000 1.404 205 I CB 1.444 39.401 38.000 -0.071 0.000 1.403 205 I HN 0.679 nan 8.210 nan 0.000 0.539 206 A N 4.467 127.178 122.820 -0.182 0.000 2.520 206 A HA 0.083 4.403 4.320 0.000 0.000 0.235 206 A C 1.465 179.025 177.584 -0.040 0.000 1.065 206 A CA 0.329 52.286 52.037 -0.133 0.000 0.764 206 A CB 0.186 19.076 19.000 -0.183 0.000 1.002 206 A HN 0.945 nan 8.150 nan 0.000 0.502 207 S N 1.562 117.256 115.700 -0.010 0.000 2.399 207 S HA -0.177 4.293 4.470 0.000 0.000 0.231 207 S C 1.603 176.213 174.600 0.017 0.000 1.022 207 S CA 1.544 59.747 58.200 0.006 0.000 0.983 207 S CB -0.280 62.927 63.200 0.012 0.000 0.803 207 S HN 0.751 nan 8.310 nan 0.000 0.480 208 K N 0.816 121.234 120.400 0.031 0.000 2.283 208 K HA 0.092 4.412 4.320 0.000 0.000 0.202 208 K C -0.051 176.572 176.600 0.038 0.000 1.048 208 K CA 0.403 56.714 56.287 0.041 0.000 0.948 208 K CB -0.251 32.288 32.500 0.064 0.000 0.742 208 K HN 0.281 nan 8.250 nan 0.000 0.458 209 V N 1.628 121.563 119.914 0.035 0.000 2.585 209 V HA 0.066 4.186 4.120 0.000 0.000 0.296 209 V C 0.968 177.073 176.094 0.018 0.000 1.035 209 V CA -0.280 62.037 62.300 0.029 0.000 1.084 209 V CB 0.917 32.750 31.823 0.017 0.000 0.953 209 V HN 0.280 nan 8.190 nan 0.000 0.483 210 G N 2.727 111.538 108.800 0.017 0.000 2.562 210 G HA2 0.454 4.414 3.960 0.000 0.000 0.275 210 G HA3 0.454 4.414 3.960 0.000 0.000 0.275 210 G C 1.046 175.952 174.900 0.010 0.000 1.196 210 G CA -0.034 45.074 45.100 0.013 0.000 0.908 210 G HN 1.010 nan 8.290 nan 0.000 0.524 211 A N 0.141 122.967 122.820 0.010 0.000 1.948 211 A HA -0.129 4.191 4.320 0.000 0.000 0.220 211 A C 2.341 179.929 177.584 0.006 0.000 1.177 211 A CA 1.952 53.995 52.037 0.009 0.000 0.636 211 A CB -0.439 18.567 19.000 0.011 0.000 0.815 211 A HN 0.664 nan 8.150 nan 0.000 0.449 212 R N -0.365 120.139 120.500 0.006 0.000 2.070 212 R HA -0.151 4.189 4.340 0.000 0.000 0.233 212 R C 2.294 178.595 176.300 0.003 0.000 1.137 212 R CA 1.985 58.088 56.100 0.004 0.000 0.945 212 R CB -0.272 30.031 30.300 0.005 0.000 0.845 212 R HN 0.534 nan 8.270 nan 0.000 0.430 213 K N 0.050 120.453 120.400 0.005 0.000 2.217 213 K HA -0.079 4.241 4.320 0.000 0.000 0.202 213 K C 2.164 178.763 176.600 -0.000 0.000 1.051 213 K CA 0.882 57.172 56.287 0.004 0.000 0.952 213 K CB 0.110 32.617 32.500 0.011 0.000 0.736 213 K HN 0.119 nan 8.250 nan 0.000 0.453 214 R N 0.437 120.936 120.500 -0.001 0.000 2.075 214 R HA -0.140 4.200 4.340 0.000 0.000 0.232 214 R C 2.182 178.475 176.300 -0.012 0.000 1.126 214 R CA 1.625 57.720 56.100 -0.007 0.000 0.963 214 R CB -0.104 30.194 30.300 -0.003 0.000 0.858 214 R HN 0.342 nan 8.270 nan 0.000 0.435 215 E N 0.717 120.912 120.200 -0.008 0.000 2.118 215 E HA -0.212 4.138 4.350 0.000 0.000 0.195 215 E C 1.940 178.532 176.600 -0.014 0.000 0.992 215 E CA 1.194 57.587 56.400 -0.011 0.000 0.804 215 E CB 0.161 29.857 29.700 -0.007 0.000 0.741 215 E HN 0.245 nan 8.360 nan 0.000 0.458 216 R N -0.100 120.393 120.500 -0.011 0.000 2.073 216 R HA -0.040 4.300 4.340 0.000 0.000 0.229 216 R C 2.481 178.772 176.300 -0.016 0.000 1.120 216 R CA 1.260 57.353 56.100 -0.011 0.000 0.967 216 R CB -0.185 30.112 30.300 -0.006 0.000 0.862 216 R HN 0.282 nan 8.270 nan 0.000 0.436 217 I N 0.793 121.353 120.570 -0.017 0.000 2.315 217 I HA -0.218 3.952 4.170 0.000 0.000 0.248 217 I C 1.934 178.030 176.117 -0.034 0.000 1.117 217 I CA 1.368 62.653 61.300 -0.025 0.000 1.404 217 I CB -0.212 37.772 38.000 -0.027 0.000 1.071 217 I HN 0.180 nan 8.210 nan 0.000 0.419 218 E N 0.847 121.026 120.200 -0.035 0.000 2.150 218 E HA -0.246 4.104 4.350 0.000 0.000 0.193 218 E C 2.024 178.599 176.600 -0.042 0.000 0.985 218 E CA 1.443 57.817 56.400 -0.044 0.000 0.814 218 E CB -0.034 29.640 29.700 -0.044 0.000 0.752 218 E HN 0.654 nan 8.360 nan 0.000 0.466 219 E N 0.822 121.002 120.200 -0.033 0.000 2.112 219 E HA -0.163 4.187 4.350 0.000 0.000 0.190 219 E C 1.833 178.417 176.600 -0.028 0.000 0.979 219 E CA 0.802 57.184 56.400 -0.030 0.000 0.814 219 E CB -0.042 29.644 29.700 -0.023 0.000 0.762 219 E HN -0.003 nan 8.360 nan 0.000 0.460 220 E N 0.957 121.141 120.200 -0.026 0.000 2.274 220 E HA -0.012 4.338 4.350 0.000 0.000 0.194 220 E C 1.795 178.377 176.600 -0.029 0.000 0.996 220 E CA 1.143 57.528 56.400 -0.024 0.000 0.840 220 E CB -0.074 29.615 29.700 -0.020 0.000 0.772 220 E HN 0.414 nan 8.360 nan 0.000 0.491 221 A N 0.325 123.122 122.820 -0.039 0.000 1.898 221 A HA -0.115 4.205 4.320 0.000 0.000 0.214 221 A C 2.136 179.691 177.584 -0.048 0.000 1.183 221 A CA 1.360 53.367 52.037 -0.050 0.000 0.622 221 A CB -0.479 18.482 19.000 -0.066 0.000 0.824 221 A HN 0.328 nan 8.150 nan 0.000 0.444 222 E N 0.025 120.198 120.200 -0.045 0.000 2.077 222 E HA -0.229 4.121 4.350 0.000 0.000 0.193 222 E C 1.146 177.729 176.600 -0.028 0.000 0.989 222 E CA 1.404 57.780 56.400 -0.040 0.000 0.800 222 E CB -0.136 29.540 29.700 -0.040 0.000 0.746 222 E HN 0.549 nan 8.360 nan 0.000 0.452 223 D N -0.278 120.107 120.400 -0.025 0.000 2.219 223 D HA -0.103 4.537 4.640 0.000 0.000 0.205 223 D C 1.291 177.582 176.300 -0.015 0.000 0.970 223 D CA 1.103 55.092 54.000 -0.018 0.000 0.851 223 D CB 0.110 40.901 40.800 -0.016 0.000 0.943 223 D HN 0.241 nan 8.370 nan 0.000 0.488 224 A N -0.093 122.716 122.820 -0.018 0.000 2.307 224 A HA 0.424 4.744 4.320 0.000 0.000 0.218 224 A C 1.533 179.110 177.584 -0.013 0.000 1.228 224 A CA 0.731 52.759 52.037 -0.015 0.000 0.857 224 A CB -0.050 18.939 19.000 -0.018 0.000 0.897 224 A HN 0.184 nan 8.150 nan 0.000 0.495 225 G N -0.293 108.498 108.800 -0.014 0.000 2.198 225 G HA2 -0.232 3.728 3.960 0.000 0.000 0.257 225 G HA3 -0.232 3.728 3.960 0.000 0.000 0.257 225 G C -0.083 174.808 174.900 -0.015 0.000 1.042 225 G CA 0.508 45.604 45.100 -0.007 0.000 0.791 225 G HN 0.555 nan 8.290 nan 0.000 0.502 226 I N -0.135 120.407 120.570 -0.048 0.000 2.354 226 I HA 0.427 4.597 4.170 0.000 0.000 0.292 226 I C 0.769 176.803 176.117 -0.138 0.000 0.989 226 I CA -1.040 60.200 61.300 -0.099 0.000 1.188 226 I CB 1.572 39.509 38.000 -0.105 0.000 1.342 226 I HN 0.182 nan 8.210 nan 0.000 0.457 227 R N 5.341 125.706 120.500 -0.225 0.000 2.438 227 R HA 0.481 4.821 4.340 0.000 0.000 0.287 227 R C -1.264 174.879 176.300 -0.260 0.000 1.077 227 R CA -0.365 55.594 56.100 -0.234 0.000 1.034 227 R CB 1.030 31.152 30.300 -0.297 0.000 0.993 227 R HN 0.493 nan 8.270 nan 0.000 0.459 228 V N 7.339 127.146 119.914 -0.178 0.000 2.350 228 V HA 0.103 4.223 4.120 0.000 0.000 0.276 228 V C 1.320 177.331 176.094 -0.139 0.000 1.028 228 V CA -0.412 61.797 62.300 -0.153 0.000 0.860 228 V CB 1.419 33.179 31.823 -0.105 0.000 0.990 228 V HN 0.882 nan 8.190 nan 0.000 0.453 229 L N 3.558 124.685 121.223 -0.161 0.000 2.131 229 L HA -0.051 4.289 4.340 0.000 0.000 0.210 229 L C 1.105 177.961 176.870 -0.023 0.000 1.092 229 L CA 1.045 55.810 54.840 -0.124 0.000 0.759 229 L CB -0.151 41.813 42.059 -0.158 0.000 0.903 229 L HN 0.874 nan 8.230 nan 0.000 0.435 230 N N -0.124 118.567 118.700 -0.016 0.000 2.898 230 N HA 0.285 5.025 4.740 0.000 0.000 0.245 230 N C -2.832 172.700 175.510 0.037 0.000 1.185 230 N CA -1.484 51.586 53.050 0.034 0.000 0.879 230 N CB 0.404 38.904 38.487 0.022 0.000 1.157 230 N HN 0.017 nan 8.380 nan 0.000 0.503 231 P HA 0.276 nan 4.420 nan 0.000 0.281 231 P C -0.372 176.979 177.300 0.085 0.000 1.264 231 P CA -0.123 62.980 63.100 0.004 0.000 0.824 231 P CB 1.086 32.718 31.700 -0.113 0.000 1.092 232 T N 1.440 116.004 114.554 0.018 0.000 2.869 232 T HA 0.241 4.591 4.350 0.000 0.000 0.295 232 T C -0.487 174.227 174.700 0.024 0.000 0.987 232 T CA 0.389 62.538 62.100 0.082 0.000 1.109 232 T CB -0.198 68.687 68.868 0.029 0.000 0.932 232 T HN 0.175 nan 8.240 nan 0.000 0.518 233 Y N 2.355 122.652 120.300 -0.005 0.000 2.434 233 Y HA 0.434 4.984 4.550 0.000 0.000 0.341 233 Y C 0.261 176.160 175.900 -0.002 0.000 0.965 233 Y CA -0.825 57.273 58.100 -0.003 0.000 1.205 233 Y CB 0.363 38.822 38.460 -0.000 0.000 1.121 233 Y HN 0.328 nan 8.280 nan 0.000 0.507 234 V N 2.698 122.642 119.914 0.049 0.000 2.837 234 V HA 0.368 4.488 4.120 0.000 0.000 0.310 234 V C -0.328 175.790 176.094 0.039 0.000 1.059 234 V CA -1.310 61.011 62.300 0.035 0.000 1.004 234 V CB 1.631 33.453 31.823 -0.001 0.000 1.045 234 V HN 0.503 nan 8.190 nan 0.000 0.465 235 E N 1.542 121.761 120.200 0.032 0.000 2.152 235 E HA 0.534 4.884 4.350 0.000 0.000 0.285 235 E C -0.552 176.058 176.600 0.015 0.000 1.043 235 E CA -0.125 56.293 56.400 0.029 0.000 0.839 235 E CB 1.200 30.915 29.700 0.026 0.000 1.069 235 E HN 0.418 nan 8.360 nan 0.000 0.399 236 V N 0.000 119.922 119.914 0.014 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.304 62.300 0.006 0.000 1.235 236 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556