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 3e0y_1_A DATA FIRST_RESID 75 DATA SEQUENCE HLEIISLEEI SXLVSSDFDL PEVLQHVTAK VATQLKVSVC NIYLREGDEV DATA SEQUENCE VLAATHGFDP AFIGKIRIKI GDGITGSVAR DGQYISLSRA SQDPRYXXXX DATA SEQUENCE XXXXXKYNSX LSFPIGDKKE VYGVINLNTT SIRSFHEDEI YFVSIIANLI DATA SEQUENCE LTAIKLRQQV ASSR 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 75 H HA 0.000 nan 4.556 nan 0.000 0.296 75 H C 0.000 175.283 175.328 -0.075 0.000 0.993 75 H CA 0.000 55.909 56.048 -0.231 0.000 1.023 75 H CB 0.000 29.652 29.762 -0.184 0.000 1.292 76 L N 0.062 121.274 121.223 -0.018 0.000 1.981 76 L HA 0.394 4.734 4.340 -0.000 0.000 0.243 76 L C 2.280 179.167 176.870 0.028 0.000 1.088 76 L CA 3.659 58.514 54.840 0.025 0.000 0.849 76 L CB -1.964 40.103 42.059 0.014 0.000 0.914 76 L HN 2.188 nan 8.230 nan 0.000 0.429 77 E N -0.390 119.818 120.200 0.014 0.000 2.053 77 E HA 0.471 4.821 4.350 -0.000 0.000 0.297 77 E C 0.377 176.979 176.600 0.002 0.000 1.173 77 E CA 0.657 57.064 56.400 0.012 0.000 1.219 77 E CB -0.489 29.215 29.700 0.006 0.000 1.103 77 E HN 0.681 nan 8.360 nan 0.000 0.476 78 I N 1.068 121.643 120.570 0.009 0.000 3.426 78 I HA 0.333 4.503 4.170 -0.000 0.000 0.329 78 I C -0.801 175.334 176.117 0.031 0.000 1.553 78 I CA -0.118 61.180 61.300 -0.003 0.000 1.019 78 I CB 0.594 38.556 38.000 -0.062 0.000 1.376 78 I HN 0.371 nan 8.210 nan 0.000 0.525 79 I N 0.243 120.831 120.570 0.029 0.000 2.468 79 I HA 0.215 4.385 4.170 -0.000 0.000 0.285 79 I C 0.382 176.495 176.117 -0.007 0.000 1.039 79 I CA -0.332 60.978 61.300 0.018 0.000 1.074 79 I CB 2.028 40.039 38.000 0.018 0.000 1.228 79 I HN -0.006 nan 8.210 nan 0.000 0.436 80 S N 5.341 121.029 115.700 -0.019 0.000 2.573 80 S HA 0.238 4.708 4.470 -0.000 0.000 0.277 80 S C 1.385 175.962 174.600 -0.038 0.000 1.346 80 S CA -0.201 57.983 58.200 -0.026 0.000 1.034 80 S CB 0.612 63.793 63.200 -0.030 0.000 0.879 80 S HN 0.572 nan 8.310 nan 0.000 0.528 81 L N 2.639 123.845 121.223 -0.028 0.000 2.046 81 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 81 L C 2.664 179.510 176.870 -0.040 0.000 1.077 81 L CA 1.449 56.273 54.840 -0.028 0.000 0.747 81 L CB -0.764 41.286 42.059 -0.016 0.000 0.896 81 L HN 0.630 nan 8.230 nan 0.000 0.432 82 E N 0.474 120.649 120.200 -0.042 0.000 2.136 82 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 82 E C 2.066 178.592 176.600 -0.123 0.000 1.019 82 E CA 1.590 57.953 56.400 -0.060 0.000 0.819 82 E CB -0.071 29.598 29.700 -0.052 0.000 0.739 82 E HN 0.503 nan 8.360 nan 0.000 0.458 83 E N -0.046 120.070 120.200 -0.140 0.000 2.015 83 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 83 E C 2.381 178.878 176.600 -0.172 0.000 0.991 83 E CA 1.420 57.699 56.400 -0.203 0.000 0.802 83 E CB -0.429 29.172 29.700 -0.164 0.000 0.759 83 E HN 0.441 nan 8.360 nan 0.000 0.447 84 I N 0.413 120.915 120.570 -0.113 0.000 2.208 84 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 84 I C 1.990 178.058 176.117 -0.082 0.000 1.097 84 I CA 0.396 61.641 61.300 -0.092 0.000 1.363 84 I CB -0.807 37.156 38.000 -0.063 0.000 1.051 84 I HN -0.088 nan 8.210 nan 0.000 0.413 88 V N 1.946 121.836 119.914 -0.041 0.000 2.231 88 V HA -0.052 4.068 4.120 -0.000 0.000 0.240 88 V C 1.602 177.715 176.094 0.033 0.000 1.039 88 V CA 1.454 63.748 62.300 -0.011 0.000 0.998 88 V CB -0.579 31.234 31.823 -0.016 0.000 0.639 88 V HN 0.687 nan 8.190 nan 0.000 0.451 89 S N 0.347 116.085 115.700 0.063 0.000 2.626 89 S HA -0.073 4.397 4.470 -0.000 0.000 0.303 89 S C 0.989 175.683 174.600 0.158 0.000 1.256 89 S CA 0.597 58.860 58.200 0.106 0.000 1.069 89 S CB 0.883 64.171 63.200 0.145 0.000 0.807 89 S HN 0.324 nan 8.310 nan 0.000 0.500 90 S N 2.079 117.831 115.700 0.087 0.000 2.528 90 S HA 0.005 4.475 4.470 -0.000 0.000 0.219 90 S C 1.348 175.974 174.600 0.043 0.000 0.985 90 S CA 0.485 58.728 58.200 0.072 0.000 0.914 90 S CB -0.425 62.796 63.200 0.034 0.000 0.776 90 S HN 1.014 nan 8.310 nan 0.000 0.526 91 D N 0.253 120.637 120.400 -0.027 0.000 2.315 91 D HA -0.130 4.510 4.640 -0.000 0.000 0.211 91 D C 0.078 176.217 176.300 -0.269 0.000 0.977 91 D CA 0.864 54.758 54.000 -0.177 0.000 0.894 91 D CB -0.323 40.301 40.800 -0.293 0.000 0.910 91 D HN 0.305 nan 8.370 nan 0.000 0.490 92 F N 1.336 121.283 119.950 -0.006 0.000 2.397 92 F HA 0.263 4.790 4.527 0.000 0.000 0.331 92 F C 0.660 176.459 175.800 -0.002 0.000 1.090 92 F CA -1.311 56.688 58.000 -0.002 0.000 1.065 92 F CB 0.868 39.865 39.000 -0.005 0.000 1.184 92 F HN -0.122 nan 8.300 nan 0.000 0.499 93 D N 2.293 122.818 120.400 0.207 0.000 2.177 93 D HA 0.142 4.782 4.640 -0.000 0.000 0.247 93 D C 1.061 177.424 176.300 0.106 0.000 1.063 93 D CA -0.529 53.542 54.000 0.119 0.000 0.867 93 D CB 1.350 42.196 40.800 0.076 0.000 1.168 93 D HN 0.185 nan 8.370 nan 0.000 0.445 94 L N 2.232 123.495 121.223 0.067 0.000 2.064 94 L HA -0.229 4.111 4.340 -0.000 0.000 0.234 94 L C -0.550 176.342 176.870 0.037 0.000 1.103 94 L CA 2.396 57.260 54.840 0.040 0.000 0.824 94 L CB -2.563 39.514 42.059 0.029 0.000 0.919 94 L HN 0.465 nan 8.230 nan 0.000 0.447 95 P HA -0.261 nan 4.420 nan 0.000 0.227 95 P C 1.528 178.854 177.300 0.043 0.000 1.141 95 P CA 2.081 65.203 63.100 0.036 0.000 0.964 95 P CB -0.085 31.640 31.700 0.042 0.000 0.784 96 E N -1.268 118.973 120.200 0.069 0.000 2.216 96 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 96 E C 1.953 178.579 176.600 0.043 0.000 0.988 96 E CA 0.507 56.956 56.400 0.082 0.000 0.834 96 E CB -0.133 29.662 29.700 0.158 0.000 0.772 96 E HN 0.088 nan 8.360 nan 0.000 0.479 97 V N 1.243 121.159 119.914 0.002 0.000 2.302 97 V HA -0.215 3.905 4.120 -0.000 0.000 0.243 97 V C 2.307 178.390 176.094 -0.018 0.000 1.036 97 V CA 1.208 63.465 62.300 -0.072 0.000 1.020 97 V CB -0.494 31.271 31.823 -0.097 0.000 0.657 97 V HN 0.247 nan 8.190 nan 0.000 0.453 98 L N -0.198 121.021 121.223 -0.007 0.000 2.079 98 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 98 L C 2.861 179.742 176.870 0.018 0.000 1.081 98 L CA 1.276 56.112 54.840 -0.006 0.000 0.752 98 L CB -0.756 41.296 42.059 -0.011 0.000 0.896 98 L HN 0.326 nan 8.230 nan 0.000 0.433 99 Q N -0.607 119.212 119.800 0.032 0.000 2.077 99 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 99 Q C 2.098 178.132 176.000 0.056 0.000 0.989 99 Q CA 1.935 57.762 55.803 0.041 0.000 0.853 99 Q CB -0.684 28.074 28.738 0.034 0.000 0.907 99 Q HN 0.630 nan 8.270 nan 0.000 0.418 100 H N -0.507 118.546 119.070 -0.028 0.000 2.436 100 H HA -0.001 4.555 4.556 -0.000 0.000 0.294 100 H C 1.935 177.233 175.328 -0.050 0.000 1.048 100 H CA 0.747 56.770 56.048 -0.040 0.000 1.353 100 H CB 0.505 30.216 29.762 -0.084 0.000 1.414 100 H HN -0.001 nan 8.280 nan 0.000 0.536 101 V N 0.313 120.285 119.914 0.095 0.000 2.237 101 V HA -0.316 3.804 4.120 -0.000 0.000 0.245 101 V C 2.796 178.892 176.094 0.002 0.000 1.046 101 V CA 2.220 64.526 62.300 0.010 0.000 1.007 101 V CB -1.008 30.785 31.823 -0.049 0.000 0.638 101 V HN 0.743 nan 8.190 nan 0.000 0.445 102 T N -0.192 114.368 114.554 0.009 0.000 2.635 102 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 102 T C 1.913 176.604 174.700 -0.014 0.000 1.040 102 T CA 1.902 64.012 62.100 0.017 0.000 1.156 102 T CB -0.738 68.170 68.868 0.067 0.000 0.863 102 T HN 0.503 nan 8.240 nan 0.000 0.430 103 A N 2.034 124.864 122.820 0.017 0.000 2.019 103 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 103 A C 2.302 179.800 177.584 -0.143 0.000 1.164 103 A CA 2.139 54.130 52.037 -0.078 0.000 0.644 103 A CB -0.732 18.299 19.000 0.052 0.000 0.805 103 A HN 0.726 nan 8.150 nan 0.000 0.449 104 K N -0.353 120.041 120.400 -0.010 0.000 2.007 104 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 104 K C 1.617 178.234 176.600 0.029 0.000 1.047 104 K CA 1.742 58.052 56.287 0.038 0.000 0.937 104 K CB -0.596 31.963 32.500 0.099 0.000 0.718 104 K HN 0.085 nan 8.250 nan 0.000 0.438 105 V N 1.516 121.450 119.914 0.033 0.000 2.295 105 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 105 V C 2.512 178.635 176.094 0.049 0.000 1.049 105 V CA 2.060 64.425 62.300 0.109 0.000 1.024 105 V CB -0.960 30.858 31.823 -0.008 0.000 0.648 105 V HN 0.572 nan 8.190 nan 0.000 0.447 106 A N 0.661 123.427 122.820 -0.091 0.000 1.908 106 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 106 A C 2.464 179.963 177.584 -0.141 0.000 1.181 106 A CA 2.849 54.797 52.037 -0.148 0.000 0.627 106 A CB -0.972 17.782 19.000 -0.410 0.000 0.818 106 A HN 0.666 nan 8.150 nan 0.000 0.445 107 T N -3.507 110.933 114.554 -0.192 0.000 2.937 107 T HA -0.072 4.278 4.350 -0.000 0.000 0.260 107 T C 1.918 176.590 174.700 -0.046 0.000 1.051 107 T CA 1.068 63.106 62.100 -0.103 0.000 1.141 107 T CB -0.246 68.564 68.868 -0.097 0.000 0.879 107 T HN 0.375 nan 8.240 nan 0.000 0.459 108 Q N 1.085 120.868 119.800 -0.028 0.000 2.050 108 Q HA 0.115 4.455 4.340 -0.000 0.000 0.202 108 Q C 2.245 178.195 176.000 -0.084 0.000 0.980 108 Q CA 1.114 56.876 55.803 -0.069 0.000 0.840 108 Q CB -0.391 28.303 28.738 -0.073 0.000 0.898 108 Q HN 0.534 nan 8.270 nan 0.000 0.424 109 L N 1.553 122.778 121.223 0.003 0.000 2.612 109 L HA 0.026 4.366 4.340 -0.000 0.000 0.230 109 L C 0.897 177.804 176.870 0.062 0.000 1.140 109 L CA 0.228 55.095 54.840 0.044 0.000 0.896 109 L CB -0.216 41.936 42.059 0.154 0.000 1.065 109 L HN 0.362 nan 8.230 nan 0.000 0.447 110 K N -0.369 120.047 120.400 0.027 0.000 3.209 110 K HA -0.194 4.126 4.320 -0.000 0.000 0.289 110 K C -0.165 176.471 176.600 0.060 0.000 1.191 110 K CA 0.914 57.219 56.287 0.030 0.000 0.851 110 K CB -2.790 29.722 32.500 0.019 0.000 1.242 110 K HN 0.266 nan 8.250 nan 0.000 0.480 111 V N -1.101 118.866 119.914 0.088 0.000 2.785 111 V HA 0.432 4.552 4.120 -0.000 0.000 0.300 111 V C 1.480 177.645 176.094 0.119 0.000 1.062 111 V CA 0.201 62.575 62.300 0.124 0.000 1.029 111 V CB 1.732 33.674 31.823 0.198 0.000 1.024 111 V HN 0.468 nan 8.190 nan 0.000 0.477 112 S N 2.135 117.906 115.700 0.118 0.000 2.605 112 S HA 0.334 4.804 4.470 -0.000 0.000 0.217 112 S C 0.164 174.846 174.600 0.136 0.000 0.958 112 S CA 0.347 58.614 58.200 0.111 0.000 0.919 112 S CB -0.228 63.003 63.200 0.053 0.000 0.780 112 S HN 1.977 nan 8.310 nan 0.000 0.507 113 V N -0.120 119.904 119.914 0.183 0.000 2.963 113 V HA 0.487 4.607 4.120 -0.000 0.000 0.272 113 V C -1.961 174.258 176.094 0.209 0.000 1.559 113 V CA -0.610 61.813 62.300 0.204 0.000 0.959 113 V CB 1.078 32.975 31.823 0.123 0.000 1.202 113 V HN 0.475 nan 8.190 nan 0.000 0.447 114 C N 6.184 125.615 119.300 0.219 0.000 2.551 114 C HA 0.791 5.251 4.460 -0.000 0.000 0.332 114 C C -0.632 174.437 174.990 0.131 0.000 1.139 114 C CA -0.240 58.867 59.018 0.149 0.000 1.328 114 C CB 0.447 28.238 27.740 0.085 0.000 1.903 114 C HN 1.058 nan 8.230 nan 0.000 0.459 115 N N 3.763 122.519 118.700 0.093 0.000 2.292 115 N HA 0.773 5.513 4.740 -0.000 0.000 0.303 115 N C -1.417 174.033 175.510 -0.100 0.000 1.140 115 N CA -0.624 52.400 53.050 -0.043 0.000 0.788 115 N CB 1.842 40.241 38.487 -0.146 0.000 1.361 115 N HN 0.601 nan 8.380 nan 0.000 0.489 116 I N 1.805 122.242 120.570 -0.221 0.000 2.433 116 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 116 I C -1.192 174.734 176.117 -0.319 0.000 1.001 116 I CA -0.640 60.574 61.300 -0.144 0.000 1.119 116 I CB 0.974 38.936 38.000 -0.063 0.000 1.289 116 I HN 0.418 nan 8.210 nan 0.000 0.438 117 Y N 5.882 126.191 120.300 0.015 0.000 2.409 117 Y HA 0.646 5.196 4.550 -0.000 0.000 0.339 117 Y C -0.365 175.551 175.900 0.027 0.000 1.033 117 Y CA -0.866 57.240 58.100 0.010 0.000 1.094 117 Y CB 1.550 40.010 38.460 0.000 0.000 1.210 117 Y HN 0.257 nan 8.280 nan 0.000 0.456 118 L N 3.620 124.944 121.223 0.168 0.000 2.325 118 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 118 L C -0.185 176.748 176.870 0.105 0.000 1.004 118 L CA -1.155 53.759 54.840 0.124 0.000 0.823 118 L CB 1.680 43.791 42.059 0.087 0.000 1.236 118 L HN 0.585 nan 8.230 nan 0.000 0.415 119 R N 3.226 123.780 120.500 0.091 0.000 2.494 119 R HA -0.009 4.331 4.340 -0.000 0.000 0.291 119 R C -0.507 175.809 176.300 0.027 0.000 0.953 119 R CA 0.881 57.007 56.100 0.043 0.000 1.098 119 R CB 0.150 30.455 30.300 0.009 0.000 0.911 119 R HN 0.683 nan 8.270 nan 0.000 0.407 120 E N 3.730 123.941 120.200 0.018 0.000 2.404 120 E HA 0.392 4.742 4.350 -0.000 0.000 0.298 120 E C -0.306 176.296 176.600 0.003 0.000 0.908 120 E CA 0.031 56.438 56.400 0.012 0.000 0.808 120 E CB 0.477 30.193 29.700 0.027 0.000 1.380 120 E HN 0.965 nan 8.360 nan 0.000 0.392 121 G N 4.373 113.168 108.800 -0.008 0.000 2.598 121 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.269 121 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.269 121 G C 0.382 175.273 174.900 -0.016 0.000 1.289 121 G CA 0.384 45.477 45.100 -0.012 0.000 0.926 121 G HN 0.814 nan 8.290 nan 0.000 0.567 122 D N 1.032 121.423 120.400 -0.015 0.000 2.358 122 D HA 0.164 4.804 4.640 -0.000 0.000 0.241 122 D C 0.899 177.189 176.300 -0.017 0.000 1.094 122 D CA 1.609 55.598 54.000 -0.018 0.000 0.907 122 D CB -0.152 40.638 40.800 -0.017 0.000 0.893 122 D HN 1.034 nan 8.370 nan 0.000 0.528 123 E N -1.772 118.422 120.200 -0.010 0.000 2.447 123 E HA 0.613 4.963 4.350 -0.000 0.000 0.258 123 E C -1.290 175.313 176.600 0.005 0.000 0.916 123 E CA -1.296 55.099 56.400 -0.009 0.000 0.846 123 E CB 1.562 31.260 29.700 -0.004 0.000 1.517 123 E HN -0.129 nan 8.360 nan 0.000 0.418 124 V N 1.191 121.114 119.914 0.015 0.000 2.655 124 V HA 0.377 4.497 4.120 -0.000 0.000 0.301 124 V C -0.982 175.186 176.094 0.124 0.000 1.082 124 V CA -0.671 61.663 62.300 0.056 0.000 0.899 124 V CB 1.702 33.534 31.823 0.014 0.000 1.014 124 V HN 0.567 nan 8.190 nan 0.000 0.429 125 V N 6.553 126.564 119.914 0.161 0.000 2.815 125 V HA 0.743 4.863 4.120 -0.000 0.000 0.314 125 V C -0.574 175.621 176.094 0.168 0.000 1.064 125 V CA -0.806 61.599 62.300 0.173 0.000 0.952 125 V CB 1.996 33.871 31.823 0.087 0.000 1.020 125 V HN 0.819 nan 8.190 nan 0.000 0.439 126 L N 5.129 126.397 121.223 0.075 0.000 2.426 126 L HA 0.655 4.995 4.340 -0.000 0.000 0.271 126 L C 0.812 177.603 176.870 -0.132 0.000 1.169 126 L CA 1.468 56.167 54.840 -0.235 0.000 0.836 126 L CB 1.320 43.204 42.059 -0.292 0.000 1.112 126 L HN 0.988 nan 8.230 nan 0.000 0.465 127 A N 3.606 126.324 122.820 -0.170 0.000 2.027 127 A HA 0.831 5.151 4.320 -0.000 0.000 0.196 127 A C 0.313 177.857 177.584 -0.065 0.000 1.573 127 A CA 0.558 52.551 52.037 -0.073 0.000 1.097 127 A CB 0.053 19.027 19.000 -0.042 0.000 1.196 127 A HN 0.948 nan 8.150 nan 0.000 0.462 128 A N -0.669 122.088 122.820 -0.105 0.000 2.606 128 A HA 0.714 5.034 4.320 -0.000 0.000 0.293 128 A C -0.528 177.017 177.584 -0.065 0.000 1.082 128 A CA 0.185 52.189 52.037 -0.055 0.000 0.685 128 A CB 0.767 19.753 19.000 -0.023 0.000 1.284 128 A HN 0.738 nan 8.150 nan 0.000 0.408 129 T N -1.182 113.382 114.554 0.017 0.000 2.903 129 T HA 0.686 5.036 4.350 -0.000 0.000 0.299 129 T C -0.942 173.850 174.700 0.153 0.000 1.093 129 T CA -0.424 61.730 62.100 0.089 0.000 1.002 129 T CB 1.499 70.468 68.868 0.168 0.000 1.127 129 T HN 1.068 nan 8.240 nan 0.000 0.488 130 H N -0.754 118.363 119.070 0.079 0.000 2.970 130 H HA 0.618 5.174 4.556 0.000 0.000 0.315 130 H C 0.651 176.026 175.328 0.079 0.000 0.992 130 H CA 0.716 56.802 56.048 0.064 0.000 1.363 130 H CB 0.474 30.258 29.762 0.038 0.000 1.532 130 H HN 1.095 nan 8.280 nan 0.000 0.514 131 G N 3.572 112.284 108.800 -0.147 0.000 3.465 131 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.196 131 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.196 131 G C -0.408 174.387 174.900 -0.176 0.000 1.170 131 G CA -0.196 44.826 45.100 -0.130 0.000 0.887 131 G HN 0.413 nan 8.290 nan 0.000 0.444 132 F N 2.101 122.041 119.950 -0.016 0.000 2.348 132 F HA 0.610 5.137 4.527 -0.000 0.000 0.308 132 F C 0.821 176.696 175.800 0.124 0.000 1.175 132 F CA -0.446 57.583 58.000 0.048 0.000 1.080 132 F CB 0.413 39.426 39.000 0.022 0.000 1.341 132 F HN -0.016 nan 8.300 nan 0.000 0.518 133 D N 0.841 121.560 120.400 0.531 0.000 2.372 133 D HA 0.112 4.752 4.640 -0.000 0.000 0.243 133 D C -1.751 174.712 176.300 0.272 0.000 1.121 133 D CA -1.428 52.759 54.000 0.311 0.000 0.898 133 D CB 1.607 42.542 40.800 0.225 0.000 1.202 133 D HN 0.096 nan 8.370 nan 0.000 0.428 134 P HA -0.076 nan 4.420 nan 0.000 0.220 134 P C 0.912 178.225 177.300 0.022 0.000 1.148 134 P CA 1.154 64.295 63.100 0.068 0.000 0.803 134 P CB 0.126 31.843 31.700 0.028 0.000 0.782 135 A N -0.703 122.084 122.820 -0.055 0.000 1.958 135 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 135 A C 1.615 179.067 177.584 -0.220 0.000 1.178 135 A CA 1.625 53.549 52.037 -0.190 0.000 0.642 135 A CB -1.940 16.856 19.000 -0.339 0.000 0.816 135 A HN 0.161 nan 8.150 nan 0.000 0.453 136 F N -0.823 119.141 119.950 0.022 0.000 2.805 136 F HA 0.091 4.618 4.527 0.000 0.000 0.301 136 F C 1.633 177.402 175.800 -0.051 0.000 1.196 136 F CA -0.081 57.913 58.000 -0.011 0.000 1.439 136 F CB -0.557 38.430 39.000 -0.022 0.000 1.117 136 F HN 0.105 nan 8.300 nan 0.000 0.581 137 I N 0.253 120.869 120.570 0.075 0.000 2.179 137 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 137 I C 2.678 178.804 176.117 0.015 0.000 1.088 137 I CA 1.906 63.221 61.300 0.025 0.000 1.357 137 I CB -0.898 37.107 38.000 0.009 0.000 1.051 137 I HN 0.156 nan 8.210 nan 0.000 0.409 138 G N -0.433 108.379 108.800 0.021 0.000 2.623 138 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.214 138 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.214 138 G C 1.573 176.498 174.900 0.041 0.000 1.138 138 G CA 0.085 45.199 45.100 0.024 0.000 0.794 138 G HN 0.187 nan 8.290 nan 0.000 0.535 139 K N 0.206 120.644 120.400 0.064 0.000 2.243 139 K HA 0.164 4.484 4.320 -0.000 0.000 0.201 139 K C 0.728 177.386 176.600 0.097 0.000 1.051 139 K CA 0.152 56.493 56.287 0.090 0.000 0.970 139 K CB 0.345 32.927 32.500 0.136 0.000 0.755 139 K HN 0.317 nan 8.250 nan 0.000 0.465 140 I N 2.709 123.330 120.570 0.085 0.000 2.304 140 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 140 I C -0.251 175.932 176.117 0.109 0.000 1.018 140 I CA -0.473 60.874 61.300 0.078 0.000 1.260 140 I CB 0.813 38.837 38.000 0.041 0.000 1.390 140 I HN -0.155 nan 8.210 nan 0.000 0.475 141 R N 6.720 127.260 120.500 0.067 0.000 2.534 141 R HA 0.602 4.942 4.340 -0.000 0.000 0.301 141 R C -1.125 175.173 176.300 -0.003 0.000 0.961 141 R CA -0.878 55.253 56.100 0.052 0.000 0.871 141 R CB 2.302 32.625 30.300 0.037 0.000 1.170 141 R HN 0.417 nan 8.270 nan 0.000 0.446 142 I N 2.911 123.450 120.570 -0.051 0.000 2.312 142 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 142 I C 0.473 176.551 176.117 -0.066 0.000 1.008 142 I CA -1.175 60.062 61.300 -0.104 0.000 1.226 142 I CB 0.908 38.770 38.000 -0.231 0.000 1.371 142 I HN 0.402 nan 8.210 nan 0.000 0.468 143 K N 3.652 124.023 120.400 -0.048 0.000 2.397 143 K HA 0.037 4.356 4.320 -0.000 0.000 0.265 143 K C 0.899 177.471 176.600 -0.047 0.000 0.982 143 K CA 0.110 56.375 56.287 -0.036 0.000 0.931 143 K CB 0.452 32.936 32.500 -0.028 0.000 0.943 143 K HN 0.465 nan 8.250 nan 0.000 0.501 144 I N 1.985 122.533 120.570 -0.037 0.000 2.036 144 I HA -0.102 4.068 4.170 -0.000 0.000 0.231 144 I C 1.660 177.751 176.117 -0.045 0.000 1.044 144 I CA 2.397 63.673 61.300 -0.040 0.000 1.315 144 I CB -0.811 37.170 38.000 -0.032 0.000 1.051 144 I HN 0.845 nan 8.210 nan 0.000 0.391 145 G N -1.079 107.699 108.800 -0.038 0.000 2.776 145 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.209 145 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.209 145 G C 1.168 176.043 174.900 -0.042 0.000 1.145 145 G CA 0.910 45.987 45.100 -0.038 0.000 0.791 145 G HN 0.530 nan 8.290 nan 0.000 0.530 146 D N 0.576 120.948 120.400 -0.046 0.000 2.075 146 D HA 0.050 4.690 4.640 -0.000 0.000 0.196 146 D C 2.127 178.398 176.300 -0.049 0.000 0.985 146 D CA 1.328 55.302 54.000 -0.044 0.000 0.834 146 D CB -0.374 40.400 40.800 -0.045 0.000 0.987 146 D HN 0.204 nan 8.370 nan 0.000 0.452 147 G N 0.228 108.987 108.800 -0.068 0.000 2.447 147 G HA2 0.064 4.024 3.960 -0.000 0.000 0.269 147 G HA3 0.064 4.024 3.960 -0.000 0.000 0.269 147 G C 0.961 175.832 174.900 -0.048 0.000 1.455 147 G CA 0.225 45.286 45.100 -0.065 0.000 1.061 147 G HN 0.369 nan 8.290 nan 0.000 0.545 148 I N -1.154 119.393 120.570 -0.039 0.000 3.427 148 I HA 0.074 4.244 4.170 -0.000 0.000 0.288 148 I C 2.031 178.125 176.117 -0.037 0.000 1.249 148 I CA 1.203 62.487 61.300 -0.028 0.000 1.421 148 I CB -0.894 37.104 38.000 -0.003 0.000 1.086 148 I HN 0.329 nan 8.210 nan 0.000 0.448 149 T N 1.761 116.273 114.554 -0.069 0.000 2.674 149 T HA -0.056 4.294 4.350 -0.000 0.000 0.265 149 T C 1.839 176.476 174.700 -0.104 0.000 1.039 149 T CA 1.911 63.945 62.100 -0.109 0.000 1.150 149 T CB -0.782 67.931 68.868 -0.257 0.000 0.864 149 T HN 0.556 nan 8.240 nan 0.000 0.427 150 G N 1.170 109.902 108.800 -0.112 0.000 2.475 150 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 150 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 150 G C 1.833 176.697 174.900 -0.060 0.000 1.125 150 G CA 1.415 46.464 45.100 -0.086 0.000 0.755 150 G HN 0.570 nan 8.290 nan 0.000 0.565 151 S N 0.120 115.788 115.700 -0.053 0.000 2.387 151 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 151 S C 2.354 176.923 174.600 -0.051 0.000 1.026 151 S CA 0.920 59.091 58.200 -0.049 0.000 0.972 151 S CB -0.257 62.915 63.200 -0.046 0.000 0.814 151 S HN 0.164 nan 8.310 nan 0.000 0.477 152 V N 2.471 122.356 119.914 -0.048 0.000 2.295 152 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 152 V C 2.823 178.897 176.094 -0.034 0.000 1.049 152 V CA 1.729 64.001 62.300 -0.046 0.000 1.024 152 V CB -1.291 30.519 31.823 -0.021 0.000 0.648 152 V HN 0.574 nan 8.190 nan 0.000 0.447 153 A N -0.430 122.374 122.820 -0.026 0.000 1.978 153 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 153 A C 2.428 179.999 177.584 -0.021 0.000 1.170 153 A CA 2.193 54.222 52.037 -0.014 0.000 0.636 153 A CB -0.509 18.476 19.000 -0.025 0.000 0.810 153 A HN 0.509 nan 8.150 nan 0.000 0.448 154 R N -0.884 119.596 120.500 -0.033 0.000 2.090 154 R HA -0.048 4.292 4.340 -0.000 0.000 0.219 154 R C 0.790 177.069 176.300 -0.035 0.000 1.100 154 R CA 1.354 57.434 56.100 -0.033 0.000 0.991 154 R CB -0.044 30.234 30.300 -0.036 0.000 0.893 154 R HN 0.469 nan 8.270 nan 0.000 0.443 155 D N -1.267 119.106 120.400 -0.044 0.000 2.355 155 D HA 0.098 4.738 4.640 -0.000 0.000 0.206 155 D C 1.066 177.333 176.300 -0.055 0.000 1.010 155 D CA 1.035 55.005 54.000 -0.051 0.000 0.875 155 D CB 0.640 41.401 40.800 -0.064 0.000 0.966 155 D HN 0.499 nan 8.370 nan 0.000 0.512 156 G N 1.152 109.919 108.800 -0.056 0.000 2.184 156 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.264 156 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.264 156 G C 0.268 175.100 174.900 -0.114 0.000 0.975 156 G CA 0.048 45.113 45.100 -0.058 0.000 0.642 156 G HN 0.200 nan 8.290 nan 0.000 0.536 157 Q N 0.036 119.747 119.800 -0.147 0.000 2.256 157 Q HA 0.477 4.817 4.340 -0.000 0.000 0.254 157 Q C 0.384 176.201 176.000 -0.306 0.000 0.916 157 Q CA -0.751 54.907 55.803 -0.242 0.000 0.932 157 Q CB 0.929 29.523 28.738 -0.240 0.000 1.207 157 Q HN 0.709 nan 8.270 nan 0.000 0.426 158 Y N 0.693 120.747 120.300 -0.411 0.000 2.379 158 Y HA 0.521 5.071 4.550 -0.000 0.000 0.337 158 Y C -0.478 175.323 175.900 -0.165 0.000 1.238 158 Y CA -0.614 57.261 58.100 -0.375 0.000 1.405 158 Y CB 0.507 38.563 38.460 -0.673 0.000 1.310 158 Y HN 0.450 nan 8.280 nan 0.000 0.569 159 I N 3.578 124.111 120.570 -0.061 0.000 2.474 159 I HA 0.406 4.576 4.170 -0.000 0.000 0.294 159 I C -0.708 175.583 176.117 0.290 0.000 1.005 159 I CA -0.880 60.412 61.300 -0.013 0.000 1.113 159 I CB 2.135 40.125 38.000 -0.017 0.000 1.289 159 I HN 0.798 nan 8.210 nan 0.000 0.436 160 S N 7.837 123.731 115.700 0.323 0.000 2.561 160 S HA 0.826 5.296 4.470 -0.000 0.000 0.303 160 S C -0.894 173.866 174.600 0.267 0.000 1.110 160 S CA -0.682 57.733 58.200 0.357 0.000 1.034 160 S CB 1.585 65.065 63.200 0.467 0.000 1.010 160 S HN 0.594 nan 8.310 nan 0.000 0.482 161 L N 0.337 121.702 121.223 0.238 0.000 2.393 161 L HA 0.816 5.156 4.340 -0.000 0.000 0.260 161 L C -1.080 175.869 176.870 0.132 0.000 1.002 161 L CA -0.625 54.309 54.840 0.157 0.000 0.818 161 L CB 1.135 43.256 42.059 0.103 0.000 1.369 161 L HN 0.649 nan 8.230 nan 0.000 0.412 162 S N 1.607 117.353 115.700 0.076 0.000 2.478 162 S HA 0.726 5.196 4.470 -0.000 0.000 0.312 162 S C -0.468 174.151 174.600 0.032 0.000 1.094 162 S CA -0.681 57.542 58.200 0.038 0.000 1.081 162 S CB 1.495 64.696 63.200 0.002 0.000 1.007 162 S HN 0.603 nan 8.310 nan 0.000 0.475 163 R N 1.413 121.931 120.500 0.030 0.000 2.711 163 R HA 0.703 5.043 4.340 -0.000 0.000 0.284 163 R C -0.681 175.628 176.300 0.015 0.000 0.968 163 R CA -0.806 55.308 56.100 0.024 0.000 0.924 163 R CB 1.765 32.082 30.300 0.029 0.000 1.162 163 R HN 0.616 nan 8.270 nan 0.000 0.465 164 A N 1.460 124.287 122.820 0.011 0.000 2.301 164 A HA 0.533 4.853 4.320 -0.000 0.000 0.298 164 A C -0.409 177.180 177.584 0.010 0.000 1.185 164 A CA -0.444 51.598 52.037 0.008 0.000 0.830 164 A CB 0.660 19.663 19.000 0.005 0.000 1.112 164 A HN 0.733 nan 8.150 nan 0.000 0.508 165 S N 2.204 117.910 115.700 0.009 0.000 2.547 165 S HA 0.747 5.217 4.470 -0.000 0.000 0.281 165 S C -1.245 173.360 174.600 0.007 0.000 1.118 165 S CA -0.865 57.341 58.200 0.010 0.000 0.947 165 S CB 1.712 64.920 63.200 0.013 0.000 1.053 165 S HN 0.644 nan 8.310 nan 0.000 0.482 166 Q N 1.632 121.436 119.800 0.007 0.000 2.406 166 Q HA 0.297 4.637 4.340 -0.000 0.000 0.244 166 Q C -1.930 174.074 176.000 0.006 0.000 0.884 166 Q CA -0.376 55.431 55.803 0.006 0.000 0.813 166 Q CB 1.954 30.694 28.738 0.004 0.000 1.368 166 Q HN 0.682 nan 8.270 nan 0.000 0.439 167 D N 3.672 124.076 120.400 0.006 0.000 2.308 167 D HA 0.317 4.957 4.640 -0.000 0.000 0.251 167 D C -1.913 174.390 176.300 0.005 0.000 1.127 167 D CA -1.080 52.924 54.000 0.006 0.000 0.876 167 D CB 0.544 41.348 40.800 0.007 0.000 1.176 167 D HN 0.099 nan 8.370 nan 0.000 0.446 168 P HA 0.259 nan 4.420 nan 0.000 0.267 168 P C -0.409 176.894 177.300 0.004 0.000 1.175 168 P CA 0.376 63.479 63.100 0.004 0.000 0.763 168 P CB 0.381 32.084 31.700 0.004 0.000 0.795 169 R N -0.766 119.736 120.500 0.003 0.000 2.754 169 R HA 0.513 4.853 4.340 -0.000 0.000 0.244 169 R C -0.100 176.202 176.300 0.002 0.000 1.173 169 R CA -0.126 55.976 56.100 0.003 0.000 0.840 169 R CB -1.019 29.283 30.300 0.003 0.000 1.440 169 R HN 0.584 nan 8.270 nan 0.000 0.338 181 Y N 2.910 123.211 120.300 0.001 0.000 2.489 181 Y HA 0.515 5.065 4.550 -0.000 0.000 0.339 181 Y C -0.032 175.867 175.900 -0.002 0.000 1.135 181 Y CA -0.729 57.371 58.100 -0.001 0.000 1.321 181 Y CB 0.063 38.520 38.460 -0.006 0.000 1.098 181 Y HN 0.997 nan 8.280 nan 0.000 0.590 182 N N 1.059 119.764 118.700 0.009 0.000 2.434 182 N HA 0.693 5.433 4.740 -0.000 0.000 0.266 182 N C -0.322 175.197 175.510 0.016 0.000 1.223 182 N CA 0.210 53.270 53.050 0.017 0.000 0.972 182 N CB 2.007 40.517 38.487 0.038 0.000 1.207 182 N HN 0.435 nan 8.380 nan 0.000 0.525 186 S N 5.000 120.789 115.700 0.148 0.000 2.756 186 S HA 0.681 5.151 4.470 -0.000 0.000 0.303 186 S C -1.503 173.228 174.600 0.218 0.000 1.135 186 S CA -0.304 57.992 58.200 0.161 0.000 1.066 186 S CB 0.726 63.996 63.200 0.117 0.000 1.008 186 S HN 0.453 nan 8.310 nan 0.000 0.482 187 F N 6.708 126.694 119.950 0.060 0.000 2.540 187 F HA 0.704 5.231 4.527 -0.000 0.000 0.317 187 F C -2.373 173.460 175.800 0.055 0.000 1.104 187 F CA -1.983 56.060 58.000 0.071 0.000 0.913 187 F CB 2.266 41.227 39.000 -0.066 0.000 1.170 187 F HN 0.374 nan 8.300 nan 0.000 0.450 188 P HA 0.381 nan 4.420 nan 0.000 0.279 188 P C -1.025 176.444 177.300 0.282 0.000 1.252 188 P CA -0.226 62.965 63.100 0.151 0.000 0.811 188 P CB 1.820 33.528 31.700 0.014 0.000 1.035 189 I N 0.791 121.474 120.570 0.189 0.000 2.382 189 I HA 0.690 4.860 4.170 -0.000 0.000 0.285 189 I C 0.733 176.949 176.117 0.165 0.000 1.007 189 I CA 0.154 61.540 61.300 0.144 0.000 1.142 189 I CB 1.345 39.404 38.000 0.099 0.000 1.289 189 I HN 0.540 nan 8.210 nan 0.000 0.453 190 G N 4.378 113.257 108.800 0.133 0.000 2.428 190 G HA2 0.522 4.482 3.960 -0.000 0.000 0.304 190 G HA3 0.522 4.482 3.960 -0.000 0.000 0.304 190 G C -2.214 172.759 174.900 0.122 0.000 1.303 190 G CA -0.439 44.784 45.100 0.205 0.000 0.825 190 G HN 0.519 nan 8.290 nan 0.000 0.484 191 D N -1.385 119.109 120.400 0.157 0.000 2.867 191 D HA 0.372 5.012 4.640 -0.000 0.000 0.308 191 D C 1.249 177.599 176.300 0.083 0.000 1.202 191 D CA -0.685 53.376 54.000 0.101 0.000 1.035 191 D CB 0.669 41.537 40.800 0.114 0.000 1.427 191 D HN 0.501 nan 8.370 nan 0.000 0.570 192 K N -0.129 120.309 120.400 0.063 0.000 2.005 192 K HA -0.282 4.038 4.320 -0.000 0.000 0.229 192 K C 1.790 178.421 176.600 0.052 0.000 1.050 192 K CA 2.520 58.837 56.287 0.049 0.000 0.994 192 K CB -0.135 32.391 32.500 0.043 0.000 0.736 192 K HN 0.414 nan 8.250 nan 0.000 0.448 193 K N 0.356 120.796 120.400 0.067 0.000 1.965 193 K HA -0.117 4.203 4.320 -0.000 0.000 0.214 193 K C 1.448 178.070 176.600 0.036 0.000 1.042 193 K CA 1.483 57.798 56.287 0.047 0.000 0.950 193 K CB -0.423 32.105 32.500 0.046 0.000 0.733 193 K HN 0.431 nan 8.250 nan 0.000 0.441 194 E N 0.168 120.401 120.200 0.055 0.000 2.394 194 E HA 0.235 4.585 4.350 -0.000 0.000 0.266 194 E C -0.920 175.733 176.600 0.089 0.000 1.065 194 E CA -0.886 55.529 56.400 0.025 0.000 0.885 194 E CB 0.724 30.392 29.700 -0.052 0.000 1.659 194 E HN -0.112 nan 8.360 nan 0.000 0.462 195 V N 1.357 121.294 119.914 0.038 0.000 2.546 195 V HA 0.243 4.363 4.120 -0.000 0.000 0.284 195 V C 0.177 176.302 176.094 0.052 0.000 1.050 195 V CA -0.159 62.202 62.300 0.102 0.000 0.981 195 V CB 0.398 32.252 31.823 0.051 0.000 0.990 195 V HN 0.706 nan 8.190 nan 0.000 0.474 196 Y N 1.888 122.202 120.300 0.024 0.000 2.483 196 Y HA 0.557 5.106 4.550 -0.000 0.000 0.258 196 Y C 1.262 177.183 175.900 0.036 0.000 1.083 196 Y CA 0.667 58.782 58.100 0.025 0.000 1.283 196 Y CB 1.347 39.820 38.460 0.021 0.000 1.178 196 Y HN 0.850 nan 8.280 nan 0.000 0.515 197 G N -0.606 108.317 108.800 0.205 0.000 2.428 197 G HA2 0.477 4.437 3.960 -0.000 0.000 0.304 197 G HA3 0.477 4.437 3.960 -0.000 0.000 0.304 197 G C -2.205 172.785 174.900 0.150 0.000 1.303 197 G CA -0.593 44.602 45.100 0.159 0.000 0.825 197 G HN -0.252 nan 8.290 nan 0.000 0.484 198 V N 0.460 120.478 119.914 0.173 0.000 2.733 198 V HA 0.571 4.691 4.120 -0.000 0.000 0.306 198 V C -0.688 175.538 176.094 0.219 0.000 1.084 198 V CA -0.560 61.851 62.300 0.184 0.000 0.905 198 V CB 1.705 33.613 31.823 0.142 0.000 1.010 198 V HN 0.885 nan 8.190 nan 0.000 0.424 199 I N 4.400 125.076 120.570 0.177 0.000 2.336 199 I HA 0.512 4.682 4.170 -0.000 0.000 0.292 199 I C -0.155 176.050 176.117 0.146 0.000 0.991 199 I CA 0.178 61.553 61.300 0.126 0.000 1.227 199 I CB 0.819 38.830 38.000 0.018 0.000 1.366 199 I HN 0.723 nan 8.210 nan 0.000 0.466 200 N N 7.420 126.220 118.700 0.166 0.000 2.370 200 N HA 0.610 5.350 4.740 -0.000 0.000 0.303 200 N C -1.547 174.035 175.510 0.119 0.000 1.103 200 N CA -0.841 52.308 53.050 0.164 0.000 0.848 200 N CB 1.751 40.393 38.487 0.259 0.000 1.235 200 N HN 0.416 nan 8.380 nan 0.000 0.496 201 L N 2.034 123.314 121.223 0.094 0.000 2.406 201 L HA 0.470 4.810 4.340 -0.000 0.000 0.272 201 L C -1.139 175.864 176.870 0.223 0.000 0.980 201 L CA -0.773 54.137 54.840 0.117 0.000 0.831 201 L CB 1.581 43.639 42.059 -0.002 0.000 1.253 201 L HN 0.593 nan 8.230 nan 0.000 0.406 202 N N 0.955 119.798 118.700 0.237 0.000 2.346 202 N HA 0.543 5.283 4.740 -0.000 0.000 0.289 202 N C -0.856 174.769 175.510 0.193 0.000 1.027 202 N CA -0.572 52.618 53.050 0.234 0.000 0.864 202 N CB 2.826 41.427 38.487 0.191 0.000 1.370 202 N HN 0.426 nan 8.380 nan 0.000 0.481 203 T N -1.177 113.480 114.554 0.172 0.000 2.912 203 T HA 0.301 4.651 4.350 -0.000 0.000 0.288 203 T C 1.120 175.848 174.700 0.048 0.000 1.030 203 T CA -0.496 61.660 62.100 0.093 0.000 1.020 203 T CB 1.388 70.295 68.868 0.064 0.000 1.056 203 T HN 0.613 nan 8.240 nan 0.000 0.480 204 T N 0.509 115.077 114.554 0.023 0.000 3.081 204 T HA 0.164 4.514 4.350 -0.000 0.000 0.255 204 T C 1.066 175.764 174.700 -0.004 0.000 1.113 204 T CA 0.571 62.676 62.100 0.010 0.000 1.082 204 T CB -0.378 68.490 68.868 -0.001 0.000 0.939 204 T HN 0.676 nan 8.240 nan 0.000 0.506 205 S N 1.489 117.180 115.700 -0.015 0.000 2.585 205 S HA 0.399 4.869 4.470 -0.000 0.000 0.273 205 S C 0.135 174.707 174.600 -0.048 0.000 1.339 205 S CA -0.998 57.183 58.200 -0.031 0.000 1.028 205 S CB 0.323 63.500 63.200 -0.038 0.000 0.906 205 S HN 0.424 nan 8.310 nan 0.000 0.528 206 I N 2.319 122.862 120.570 -0.046 0.000 2.389 206 I HA 0.431 4.601 4.170 -0.000 0.000 0.295 206 I C 0.031 176.095 176.117 -0.089 0.000 1.117 206 I CA -0.048 61.218 61.300 -0.056 0.000 1.317 206 I CB -0.693 37.286 38.000 -0.035 0.000 1.431 206 I HN 0.847 nan 8.210 nan 0.000 0.521 207 R N 4.728 125.139 120.500 -0.149 0.000 2.535 207 R HA 0.612 4.952 4.340 -0.000 0.000 0.274 207 R C -1.367 174.735 176.300 -0.330 0.000 1.090 207 R CA -0.358 55.615 56.100 -0.211 0.000 0.930 207 R CB 1.057 31.222 30.300 -0.225 0.000 1.223 207 R HN 0.597 nan 8.270 nan 0.000 0.441 208 S N 3.556 119.128 115.700 -0.214 0.000 2.523 208 S HA 0.368 4.838 4.470 -0.000 0.000 0.275 208 S C -0.324 174.173 174.600 -0.171 0.000 1.281 208 S CA -0.640 57.470 58.200 -0.149 0.000 1.050 208 S CB 0.174 63.355 63.200 -0.031 0.000 0.937 208 S HN 0.435 nan 8.310 nan 0.000 0.492 209 F N 2.927 122.938 119.950 0.102 0.000 2.444 209 F HA 0.214 4.741 4.527 -0.000 0.000 0.360 209 F C 1.259 177.154 175.800 0.159 0.000 1.106 209 F CA -0.473 57.598 58.000 0.119 0.000 1.170 209 F CB 0.425 39.487 39.000 0.103 0.000 1.113 209 F HN 0.734 nan 8.300 nan 0.000 0.521 210 H N 2.714 121.925 119.070 0.236 0.000 2.690 210 H HA 0.059 4.615 4.556 -0.000 0.000 0.365 210 H C 1.119 176.537 175.328 0.150 0.000 1.142 210 H CA -0.039 56.099 56.048 0.149 0.000 1.417 210 H CB 0.751 30.576 29.762 0.104 0.000 1.446 210 H HN 0.759 nan 8.280 nan 0.000 0.599 211 E N 1.391 121.449 120.200 -0.238 0.000 2.035 211 E HA -0.269 4.081 4.350 -0.000 0.000 0.204 211 E C 1.144 177.618 176.600 -0.211 0.000 1.025 211 E CA 2.329 58.604 56.400 -0.208 0.000 0.835 211 E CB 0.033 29.602 29.700 -0.217 0.000 0.764 211 E HN 0.875 nan 8.360 nan 0.000 0.457 212 D N -0.190 119.963 120.400 -0.412 0.000 2.312 212 D HA -0.125 4.515 4.640 -0.000 0.000 0.211 212 D C 1.481 177.813 176.300 0.054 0.000 0.964 212 D CA 0.591 54.532 54.000 -0.099 0.000 0.877 212 D CB -0.187 40.540 40.800 -0.123 0.000 0.924 212 D HN 0.210 nan 8.370 nan 0.000 0.515 213 E N -0.088 120.118 120.200 0.009 0.000 2.118 213 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 213 E C 1.643 178.284 176.600 0.068 0.000 0.992 213 E CA 0.816 57.288 56.400 0.119 0.000 0.804 213 E CB -0.016 29.816 29.700 0.220 0.000 0.741 213 E HN 0.310 nan 8.360 nan 0.000 0.458 214 I N -0.352 120.212 120.570 -0.010 0.000 2.286 214 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 214 I C 2.027 178.078 176.117 -0.110 0.000 1.104 214 I CA 0.786 62.007 61.300 -0.132 0.000 1.397 214 I CB -0.348 37.550 38.000 -0.171 0.000 1.072 214 I HN 0.181 nan 8.210 nan 0.000 0.417 215 Y N 1.038 121.274 120.300 -0.105 0.000 2.069 215 Y HA -0.410 4.140 4.550 0.000 0.000 0.278 215 Y C 2.443 178.290 175.900 -0.088 0.000 1.175 215 Y CA 1.918 59.971 58.100 -0.079 0.000 1.134 215 Y CB -0.724 37.714 38.460 -0.038 0.000 0.965 215 Y HN 0.219 nan 8.280 nan 0.000 0.498 216 F N -0.057 119.801 119.950 -0.152 0.000 2.095 216 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 216 F C 2.105 177.696 175.800 -0.348 0.000 1.104 216 F CA 2.026 59.884 58.000 -0.236 0.000 1.232 216 F CB -0.931 38.005 39.000 -0.107 0.000 0.987 216 F HN -0.089 nan 8.300 nan 0.000 0.475 217 V N 0.527 120.110 119.914 -0.551 0.000 2.626 217 V HA -0.247 3.873 4.120 -0.000 0.000 0.252 217 V C 2.639 178.148 176.094 -0.974 0.000 1.067 217 V CA 1.658 63.484 62.300 -0.791 0.000 1.081 217 V CB -1.197 30.234 31.823 -0.654 0.000 0.686 217 V HN 0.594 nan 8.190 nan 0.000 0.468 218 S N 0.412 115.567 115.700 -0.908 0.000 2.368 218 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 218 S C 1.987 176.257 174.600 -0.550 0.000 1.030 218 S CA 1.482 59.197 58.200 -0.809 0.000 0.999 218 S CB -0.554 62.445 63.200 -0.334 0.000 0.844 218 S HN 0.508 nan 8.310 nan 0.000 0.459 219 I N 1.791 122.006 120.570 -0.592 0.000 2.127 219 I HA -0.159 4.011 4.170 -0.000 0.000 0.241 219 I C 2.434 178.294 176.117 -0.428 0.000 1.075 219 I CA 1.368 62.378 61.300 -0.483 0.000 1.334 219 I CB -0.595 37.096 38.000 -0.516 0.000 1.040 219 I HN 0.290 nan 8.210 nan 0.000 0.405 220 I N 1.287 121.523 120.570 -0.557 0.000 2.315 220 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 220 I C 2.794 178.694 176.117 -0.362 0.000 1.125 220 I CA 1.670 62.679 61.300 -0.484 0.000 1.392 220 I CB -1.375 36.242 38.000 -0.639 0.000 1.065 220 I HN 0.217 nan 8.210 nan 0.000 0.424 221 A N 0.176 122.759 122.820 -0.395 0.000 2.015 221 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 221 A C 2.187 179.673 177.584 -0.164 0.000 1.163 221 A CA 1.481 53.373 52.037 -0.242 0.000 0.646 221 A CB -0.707 18.172 19.000 -0.202 0.000 0.806 221 A HN 0.511 nan 8.150 nan 0.000 0.448 222 N N -0.557 118.027 118.700 -0.194 0.000 2.409 222 N HA 0.073 4.813 4.740 -0.000 0.000 0.174 222 N C 1.563 176.982 175.510 -0.153 0.000 1.037 222 N CA 0.324 53.285 53.050 -0.149 0.000 0.898 222 N CB 0.033 38.438 38.487 -0.137 0.000 1.010 222 N HN 0.442 nan 8.380 nan 0.000 0.445 223 L N 0.691 121.809 121.223 -0.175 0.000 2.141 223 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 223 L C 2.086 178.871 176.870 -0.142 0.000 1.094 223 L CA 0.743 55.491 54.840 -0.153 0.000 0.763 223 L CB -0.156 41.802 42.059 -0.168 0.000 0.908 223 L HN 0.146 nan 8.230 nan 0.000 0.437 224 I N -0.640 119.840 120.570 -0.150 0.000 2.353 224 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 224 I C 2.384 178.423 176.117 -0.130 0.000 1.119 224 I CA 0.829 62.055 61.300 -0.124 0.000 1.417 224 I CB -0.131 37.803 38.000 -0.110 0.000 1.078 224 I HN 0.238 nan 8.210 nan 0.000 0.421 225 L N 0.271 121.399 121.223 -0.159 0.000 2.046 225 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 225 L C 2.558 179.289 176.870 -0.232 0.000 1.077 225 L CA 2.418 57.113 54.840 -0.242 0.000 0.747 225 L CB -0.744 41.175 42.059 -0.233 0.000 0.896 225 L HN 0.322 nan 8.230 nan 0.000 0.432 226 T N -0.697 113.760 114.554 -0.162 0.000 2.904 226 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 226 T C 1.949 176.590 174.700 -0.098 0.000 1.059 226 T CA 1.274 63.298 62.100 -0.126 0.000 1.137 226 T CB -0.093 68.715 68.868 -0.099 0.000 0.879 226 T HN 0.511 nan 8.240 nan 0.000 0.467 227 A N 1.215 123.980 122.820 -0.092 0.000 1.892 227 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 227 A C 2.265 179.819 177.584 -0.049 0.000 1.188 227 A CA 1.843 53.843 52.037 -0.061 0.000 0.631 227 A CB -0.889 18.075 19.000 -0.061 0.000 0.822 227 A HN 0.634 nan 8.150 nan 0.000 0.447 228 I N -0.735 119.792 120.570 -0.072 0.000 2.090 228 I HA -0.295 3.875 4.170 -0.000 0.000 0.236 228 I C 2.520 178.615 176.117 -0.036 0.000 1.064 228 I CA 1.972 63.246 61.300 -0.044 0.000 1.324 228 I CB -0.356 37.610 38.000 -0.058 0.000 1.044 228 I HN 0.231 nan 8.210 nan 0.000 0.399 229 K N 0.611 120.953 120.400 -0.097 0.000 2.089 229 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 229 K C 2.046 178.634 176.600 -0.020 0.000 1.048 229 K CA 1.557 57.809 56.287 -0.058 0.000 0.926 229 K CB -0.345 32.090 32.500 -0.110 0.000 0.714 229 K HN 0.250 nan 8.250 nan 0.000 0.448 230 L N 0.184 121.390 121.223 -0.027 0.000 2.046 230 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 230 L C 2.504 179.376 176.870 0.005 0.000 1.077 230 L CA 1.475 56.309 54.840 -0.010 0.000 0.747 230 L CB -0.281 41.772 42.059 -0.011 0.000 0.896 230 L HN 0.176 nan 8.230 nan 0.000 0.432 231 R N -0.998 119.507 120.500 0.008 0.000 2.066 231 R HA -0.106 4.234 4.340 -0.000 0.000 0.224 231 R C 2.277 178.592 176.300 0.025 0.000 1.122 231 R CA 0.849 56.961 56.100 0.020 0.000 0.974 231 R CB -0.233 30.081 30.300 0.025 0.000 0.871 231 R HN 0.370 nan 8.270 nan 0.000 0.435 232 Q N 0.910 120.730 119.800 0.032 0.000 1.965 232 Q HA -0.215 4.125 4.340 -0.000 0.000 0.200 232 Q C 1.961 177.984 176.000 0.038 0.000 0.981 232 Q CA 1.746 57.575 55.803 0.044 0.000 0.834 232 Q CB 0.190 28.971 28.738 0.072 0.000 0.900 232 Q HN 0.328 nan 8.270 nan 0.000 0.426 233 Q N -0.578 119.245 119.800 0.039 0.000 2.008 233 Q HA -0.074 4.266 4.340 -0.000 0.000 0.196 233 Q C 2.075 178.088 176.000 0.022 0.000 0.973 233 Q CA 1.604 57.427 55.803 0.033 0.000 0.826 233 Q CB 0.012 28.774 28.738 0.039 0.000 0.894 233 Q HN 0.223 nan 8.270 nan 0.000 0.439 234 V N 0.943 120.867 119.914 0.017 0.000 2.867 234 V HA -0.205 3.915 4.120 -0.000 0.000 0.260 234 V C 1.793 177.894 176.094 0.012 0.000 1.099 234 V CA 1.478 63.785 62.300 0.012 0.000 1.122 234 V CB -1.232 30.596 31.823 0.008 0.000 0.708 234 V HN 0.378 nan 8.190 nan 0.000 0.490 235 A N 1.287 124.116 122.820 0.014 0.000 1.864 235 A HA -0.056 4.264 4.320 -0.000 0.000 0.213 235 A C 2.410 180.002 177.584 0.012 0.000 1.266 235 A CA 1.290 53.334 52.037 0.013 0.000 0.612 235 A CB -0.877 18.132 19.000 0.016 0.000 0.940 235 A HN 0.599 nan 8.150 nan 0.000 0.463 236 S N 0.374 116.083 115.700 0.015 0.000 2.547 236 S HA -0.063 4.407 4.470 -0.000 0.000 0.235 236 S C 1.525 176.133 174.600 0.012 0.000 0.980 236 S CA 1.494 59.702 58.200 0.014 0.000 0.941 236 S CB -0.331 62.879 63.200 0.016 0.000 0.763 236 S HN 0.845 nan 8.310 nan 0.000 0.532 237 S N 0.147 115.855 115.700 0.013 0.000 2.554 237 S HA 0.323 4.793 4.470 -0.000 0.000 0.227 237 S C 0.510 175.115 174.600 0.009 0.000 1.050 237 S CA -0.703 57.504 58.200 0.011 0.000 0.927 237 S CB 0.067 63.275 63.200 0.013 0.000 0.859 237 S HN 0.590 nan 8.310 nan 0.000 0.494 238 R N 0.000 120.505 120.500 0.009 0.000 2.786 238 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 238 R CA 0.000 56.104 56.100 0.006 0.000 0.921 238 R CB 0.000 30.303 30.300 0.006 0.000 0.687 238 R HN 0.000 nan 8.270 nan 0.000 0.535