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 1sbx_1_A DATA FIRST_RESID 87 DATA SEQUENCE GSHXFXPSDR STERCETVLE GETISCFVVG GEKRLCLPQI LNSVLRDFSL DATA SEQUENCE QQINAVCDEL HIYCSRCTAD QLEILKVXGI LPFSAPSCGL ITKTDAERLC DATA SEQUENCE NALLYG 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 87 G HA2 0.000 nan 3.960 nan 0.000 0.244 87 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 87 G C 0.000 174.869 174.900 -0.051 0.000 0.946 87 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 88 S N 0.030 115.733 115.700 0.006 0.000 2.506 88 S HA 0.188 4.659 4.470 0.002 0.000 0.219 88 S C 0.939 175.543 174.600 0.007 0.000 1.031 88 S CA 0.428 58.662 58.200 0.056 0.000 0.911 88 S CB -0.224 63.042 63.200 0.111 0.000 0.812 88 S HN 0.936 nan 8.310 nan 0.000 0.497 94 S N -0.036 115.686 115.700 0.037 0.000 2.632 94 S HA 0.393 4.864 4.470 0.002 0.000 0.267 94 S C -0.002 174.622 174.600 0.039 0.000 1.276 94 S CA -0.560 57.660 58.200 0.033 0.000 0.998 94 S CB 0.649 63.862 63.200 0.023 0.000 0.953 94 S HN 0.370 nan 8.310 nan 0.000 0.547 95 D N 1.449 121.871 120.400 0.036 0.000 2.423 95 D HA 0.236 4.877 4.640 0.002 0.000 0.238 95 D C 0.706 177.019 176.300 0.022 0.000 1.142 95 D CA 0.119 54.140 54.000 0.035 0.000 0.884 95 D CB 0.429 41.249 40.800 0.034 0.000 1.199 95 D HN 0.660 nan 8.370 nan 0.000 0.438 96 R N -0.254 120.256 120.500 0.017 0.000 2.700 96 R HA 0.650 4.991 4.340 0.002 0.000 0.253 96 R C -0.272 176.025 176.300 -0.005 0.000 1.091 96 R CA -0.923 55.173 56.100 -0.005 0.000 1.104 96 R CB 0.529 30.823 30.300 -0.009 0.000 1.202 96 R HN 0.096 nan 8.270 nan 0.000 0.532 97 S N 0.257 115.932 115.700 -0.042 0.000 2.531 97 S HA 0.085 4.556 4.470 0.002 0.000 0.279 97 S C 0.500 175.120 174.600 0.032 0.000 1.305 97 S CA -0.205 57.987 58.200 -0.013 0.000 1.058 97 S CB 1.122 64.223 63.200 -0.165 0.000 0.899 97 S HN 0.760 nan 8.310 nan 0.000 0.493 98 T N -1.200 113.406 114.554 0.087 0.000 3.043 98 T HA 0.239 4.590 4.350 0.002 0.000 0.272 98 T C -0.056 174.712 174.700 0.114 0.000 0.990 98 T CA -0.429 61.721 62.100 0.083 0.000 0.897 98 T CB 0.110 69.011 68.868 0.054 0.000 1.111 98 T HN 0.684 nan 8.240 nan 0.000 0.529 99 E N 1.102 121.405 120.200 0.171 0.000 2.407 99 E HA 0.526 4.877 4.350 0.002 0.000 0.279 99 E C -1.514 175.181 176.600 0.159 0.000 1.012 99 E CA -1.039 55.445 56.400 0.141 0.000 0.800 99 E CB 1.590 31.334 29.700 0.073 0.000 1.276 99 E HN 0.260 nan 8.360 nan 0.000 0.452 100 R N -0.026 120.471 120.500 -0.006 0.000 2.856 100 R HA 0.875 5.216 4.340 0.002 0.000 0.258 100 R C 0.271 176.457 176.300 -0.191 0.000 1.066 100 R CA -0.283 55.644 56.100 -0.288 0.000 1.045 100 R CB 0.461 30.482 30.300 -0.464 0.000 1.178 100 R HN 1.003 nan 8.270 nan 0.000 0.499 101 C N -2.481 116.669 119.300 -0.249 0.000 3.311 101 C HA 0.899 5.360 4.460 0.002 0.000 0.366 101 C C -1.232 173.664 174.990 -0.156 0.000 1.694 101 C CA -0.648 58.285 59.018 -0.142 0.000 1.244 101 C CB 1.305 28.995 27.740 -0.084 0.000 2.038 101 C HN 1.096 nan 8.230 nan 0.000 0.436 102 E N -0.194 119.947 120.200 -0.099 0.000 2.454 102 E HA 0.729 5.080 4.350 0.002 0.000 0.279 102 E C -1.372 175.195 176.600 -0.054 0.000 1.029 102 E CA -0.336 56.012 56.400 -0.086 0.000 0.831 102 E CB 1.954 31.609 29.700 -0.075 0.000 1.405 102 E HN 0.918 nan 8.360 nan 0.000 0.463 103 T N -0.215 114.313 114.554 -0.044 0.000 2.885 103 T HA 0.349 4.700 4.350 0.002 0.000 0.322 103 T C -1.700 172.988 174.700 -0.021 0.000 1.387 103 T CA -0.582 61.502 62.100 -0.027 0.000 1.041 103 T CB 1.729 70.584 68.868 -0.022 0.000 1.287 103 T HN 0.354 nan 8.240 nan 0.000 0.491 104 V N 4.238 124.144 119.914 -0.013 0.000 2.406 104 V HA 0.591 4.712 4.120 0.002 0.000 0.272 104 V C -0.296 175.797 176.094 -0.001 0.000 1.043 104 V CA -0.603 61.693 62.300 -0.007 0.000 0.915 104 V CB 1.014 32.835 31.823 -0.004 0.000 0.988 104 V HN 0.704 nan 8.190 nan 0.000 0.466 105 L N 5.172 126.397 121.223 0.003 0.000 2.342 105 L HA 0.582 4.923 4.340 0.002 0.000 0.276 105 L C 0.485 177.370 176.870 0.024 0.000 0.997 105 L CA 0.188 55.035 54.840 0.011 0.000 0.838 105 L CB 0.820 42.883 42.059 0.006 0.000 1.224 105 L HN 0.701 nan 8.230 nan 0.000 0.416 106 E N 4.315 124.537 120.200 0.038 0.000 2.328 106 E HA -0.278 4.073 4.350 0.002 0.000 0.233 106 E C 1.026 177.658 176.600 0.052 0.000 1.219 106 E CA 1.081 57.520 56.400 0.065 0.000 0.717 106 E CB -1.487 28.264 29.700 0.085 0.000 1.210 106 E HN 1.203 nan 8.360 nan 0.000 0.381 107 G N -0.276 108.545 108.800 0.035 0.000 2.195 107 G HA2 -0.343 3.618 3.960 0.002 0.000 0.246 107 G HA3 -0.343 3.618 3.960 0.002 0.000 0.246 107 G C 0.079 174.989 174.900 0.017 0.000 0.984 107 G CA 0.551 45.667 45.100 0.027 0.000 0.633 107 G HN 0.385 nan 8.290 nan 0.000 0.525 108 E N 0.929 121.138 120.200 0.015 0.000 2.183 108 E HA 0.666 5.017 4.350 0.002 0.000 0.271 108 E C -0.104 176.495 176.600 -0.002 0.000 0.919 108 E CA -0.304 56.100 56.400 0.006 0.000 0.781 108 E CB 1.081 30.786 29.700 0.008 0.000 1.140 108 E HN 0.047 nan 8.360 nan 0.000 0.402 109 T N 5.352 119.900 114.554 -0.009 0.000 2.727 109 T HA 0.316 4.668 4.350 0.002 0.000 0.295 109 T C -0.119 174.565 174.700 -0.027 0.000 0.915 109 T CA -0.381 61.707 62.100 -0.019 0.000 1.066 109 T CB -0.114 68.741 68.868 -0.022 0.000 0.891 109 T HN 0.302 nan 8.240 nan 0.000 0.516 110 I N 2.783 123.335 120.570 -0.031 0.000 2.412 110 I HA 0.299 4.470 4.170 0.002 0.000 0.296 110 I C 0.823 176.900 176.117 -0.067 0.000 0.987 110 I CA -0.652 60.624 61.300 -0.039 0.000 1.180 110 I CB 1.574 39.558 38.000 -0.027 0.000 1.340 110 I HN 0.490 nan 8.210 nan 0.000 0.455 111 S N 4.966 120.613 115.700 -0.088 0.000 2.565 111 S HA 0.502 4.973 4.470 0.002 0.000 0.276 111 S C 0.025 174.509 174.600 -0.194 0.000 1.326 111 S CA -0.477 57.628 58.200 -0.159 0.000 1.045 111 S CB 0.811 63.907 63.200 -0.172 0.000 0.918 111 S HN 0.831 nan 8.310 nan 0.000 0.505 112 C N 1.086 120.199 119.300 -0.311 0.000 3.336 112 C HA 0.877 5.338 4.460 0.002 0.000 0.339 112 C C -1.586 173.090 174.990 -0.522 0.000 1.468 112 C CA -1.302 57.552 59.018 -0.274 0.000 1.287 112 C CB 0.081 27.765 27.740 -0.094 0.000 1.682 112 C HN 0.656 nan 8.230 nan 0.000 0.451 113 F N 0.204 120.158 119.950 0.005 0.000 2.556 113 F HA 0.602 5.130 4.527 0.002 0.000 0.314 113 F C -0.032 175.775 175.800 0.011 0.000 1.106 113 F CA -0.846 57.159 58.000 0.009 0.000 0.911 113 F CB 2.113 41.120 39.000 0.010 0.000 1.190 113 F HN 0.526 nan 8.300 nan 0.000 0.448 114 V N 4.296 124.316 119.914 0.176 0.000 2.455 114 V HA 0.426 4.548 4.120 0.002 0.000 0.273 114 V C -0.384 175.777 176.094 0.112 0.000 1.045 114 V CA -0.388 61.977 62.300 0.108 0.000 0.976 114 V CB 1.005 32.869 31.823 0.069 0.000 0.993 114 V HN 0.510 nan 8.190 nan 0.000 0.475 115 V N 3.666 123.635 119.914 0.091 0.000 2.569 115 V HA 0.698 4.819 4.120 0.002 0.000 0.301 115 V C 0.780 176.907 176.094 0.054 0.000 1.044 115 V CA 0.085 62.427 62.300 0.071 0.000 0.874 115 V CB 1.308 33.175 31.823 0.072 0.000 1.002 115 V HN 1.065 nan 8.190 nan 0.000 0.424 116 G N 3.265 112.090 108.800 0.042 0.000 2.225 116 G HA2 0.060 4.021 3.960 0.002 0.000 0.267 116 G HA3 0.060 4.021 3.960 0.002 0.000 0.267 116 G C 1.179 176.097 174.900 0.031 0.000 1.024 116 G CA 0.831 45.950 45.100 0.033 0.000 0.784 116 G HN 2.457 nan 8.290 nan 0.000 0.507 117 G N -1.753 107.066 108.800 0.033 0.000 2.159 117 G HA2 -0.178 3.783 3.960 0.002 0.000 0.256 117 G HA3 -0.178 3.783 3.960 0.002 0.000 0.256 117 G C -0.058 174.860 174.900 0.029 0.000 0.977 117 G CA 0.992 46.109 45.100 0.028 0.000 0.652 117 G HN 1.180 nan 8.290 nan 0.000 0.531 118 E N -0.201 120.021 120.200 0.037 0.000 2.293 118 E HA 0.416 4.767 4.350 0.002 0.000 0.270 118 E C -0.340 176.288 176.600 0.046 0.000 0.879 118 E CA -0.963 55.459 56.400 0.036 0.000 0.756 118 E CB 1.671 31.393 29.700 0.037 0.000 1.208 118 E HN 0.201 nan 8.360 nan 0.000 0.428 119 K N 2.252 122.674 120.400 0.037 0.000 2.368 119 K HA 0.219 4.540 4.320 0.002 0.000 0.282 119 K C -0.352 176.279 176.600 0.052 0.000 1.035 119 K CA -0.254 56.056 56.287 0.039 0.000 0.973 119 K CB 0.552 33.059 32.500 0.013 0.000 0.957 119 K HN 0.102 nan 8.250 nan 0.000 0.474 120 R N 3.283 123.832 120.500 0.082 0.000 2.288 120 R HA 0.289 4.630 4.340 0.002 0.000 0.326 120 R C -0.658 175.696 176.300 0.090 0.000 0.959 120 R CA -1.048 55.109 56.100 0.096 0.000 0.834 120 R CB 0.202 30.584 30.300 0.137 0.000 1.157 120 R HN 0.321 nan 8.270 nan 0.000 0.470 121 L N 1.727 122.980 121.223 0.049 0.000 2.371 121 L HA 0.249 4.590 4.340 0.002 0.000 0.272 121 L C 0.677 177.570 176.870 0.038 0.000 1.124 121 L CA -0.448 54.407 54.840 0.025 0.000 0.816 121 L CB 0.763 42.825 42.059 0.006 0.000 1.129 121 L HN 0.628 nan 8.230 nan 0.000 0.448 122 C N 4.281 123.598 119.300 0.029 0.000 2.677 122 C HA 0.069 4.530 4.460 0.002 0.000 0.398 122 C C 1.929 176.927 174.990 0.014 0.000 1.378 122 C CA -0.556 58.484 59.018 0.038 0.000 1.543 122 C CB -1.434 26.320 27.740 0.022 0.000 2.356 122 C HN 0.812 nan 8.230 nan 0.000 0.609 123 L N 8.710 129.940 121.223 0.011 0.000 1.989 123 L HA 0.076 4.417 4.340 0.002 0.000 0.211 123 L C -0.591 176.277 176.870 -0.004 0.000 1.071 123 L CA 2.261 57.098 54.840 -0.005 0.000 0.749 123 L CB -1.433 40.615 42.059 -0.018 0.000 0.890 123 L HN 0.481 nan 8.230 nan 0.000 0.431 124 P HA -0.243 nan 4.420 nan 0.000 0.216 124 P C 1.525 178.823 177.300 -0.002 0.000 1.153 124 P CA 1.590 64.688 63.100 -0.003 0.000 0.858 124 P CB -0.068 31.630 31.700 -0.004 0.000 0.789 125 Q N -0.523 119.274 119.800 -0.004 0.000 2.096 125 Q HA -0.169 4.172 4.340 0.002 0.000 0.204 125 Q C 2.009 178.008 176.000 -0.001 0.000 0.982 125 Q CA 1.471 57.270 55.803 -0.007 0.000 0.850 125 Q CB -0.531 28.199 28.738 -0.013 0.000 0.901 125 Q HN 0.200 nan 8.270 nan 0.000 0.422 126 I N 0.307 120.876 120.570 -0.000 0.000 2.202 126 I HA -0.294 3.878 4.170 0.002 0.000 0.242 126 I C 2.135 178.260 176.117 0.013 0.000 1.091 126 I CA 0.898 62.200 61.300 0.004 0.000 1.368 126 I CB -0.250 37.748 38.000 -0.003 0.000 1.058 126 I HN 0.269 nan 8.210 nan 0.000 0.410 127 L N 0.564 121.794 121.223 0.011 0.000 2.191 127 L HA -0.193 4.148 4.340 0.002 0.000 0.212 127 L C 1.682 178.570 176.870 0.030 0.000 1.103 127 L CA 1.101 55.955 54.840 0.023 0.000 0.769 127 L CB -0.615 41.452 42.059 0.014 0.000 0.908 127 L HN 0.362 nan 8.230 nan 0.000 0.438 128 N N -1.052 117.659 118.700 0.018 0.000 2.336 128 N HA -0.008 4.733 4.740 0.002 0.000 0.189 128 N C 1.285 176.804 175.510 0.016 0.000 1.113 128 N CA 0.844 53.903 53.050 0.014 0.000 0.858 128 N CB 0.598 39.087 38.487 0.003 0.000 0.970 128 N HN 0.417 nan 8.380 nan 0.000 0.471 129 S N -1.390 114.324 115.700 0.023 0.000 3.517 129 S HA 0.106 4.577 4.470 0.002 0.000 0.173 129 S C 1.671 176.296 174.600 0.042 0.000 0.785 129 S CA 0.000 58.214 58.200 0.023 0.000 0.932 129 S CB -0.185 63.023 63.200 0.013 0.000 1.213 129 S HN -0.157 nan 8.310 nan 0.000 0.772 130 V N 2.526 122.466 119.914 0.043 0.000 2.380 130 V HA 0.005 4.126 4.120 0.002 0.000 0.251 130 V C 1.781 177.945 176.094 0.116 0.000 1.063 130 V CA 1.710 64.047 62.300 0.062 0.000 1.055 130 V CB -1.002 30.845 31.823 0.040 0.000 0.657 130 V HN 0.503 nan 8.190 nan 0.000 0.455 131 L N -0.626 120.669 121.223 0.120 0.000 2.965 131 L HA 0.279 4.620 4.340 0.002 0.000 0.254 131 L C 2.016 179.031 176.870 0.242 0.000 1.220 131 L CA -0.253 54.732 54.840 0.242 0.000 1.023 131 L CB -0.071 42.041 42.059 0.088 0.000 1.355 131 L HN 0.144 nan 8.230 nan 0.000 0.545 132 R N 1.124 121.702 120.500 0.131 0.000 2.117 132 R HA -0.173 4.168 4.340 0.002 0.000 0.243 132 R C 1.260 177.579 176.300 0.032 0.000 1.143 132 R CA 1.687 57.826 56.100 0.065 0.000 0.968 132 R CB -0.116 30.201 30.300 0.028 0.000 0.863 132 R HN 0.253 nan 8.270 nan 0.000 0.444 133 D N -0.923 119.465 120.400 -0.019 0.000 2.328 133 D HA 0.012 4.653 4.640 0.002 0.000 0.226 133 D C -0.579 175.516 176.300 -0.341 0.000 1.066 133 D CA 0.341 54.227 54.000 -0.191 0.000 0.861 133 D CB 0.081 40.706 40.800 -0.291 0.000 0.912 133 D HN 0.078 nan 8.370 nan 0.000 0.521 134 F N 1.061 120.998 119.950 -0.023 0.000 2.421 134 F HA 0.167 4.695 4.527 0.001 0.000 0.337 134 F C 1.158 176.948 175.800 -0.017 0.000 1.105 134 F CA -1.117 56.871 58.000 -0.021 0.000 1.049 134 F CB 1.222 40.209 39.000 -0.022 0.000 1.139 134 F HN -0.296 nan 8.300 nan 0.000 0.479 135 S N 3.175 118.960 115.700 0.142 0.000 2.572 135 S HA 0.189 4.660 4.470 0.002 0.000 0.279 135 S C 0.998 175.648 174.600 0.084 0.000 1.341 135 S CA -0.695 57.551 58.200 0.078 0.000 1.043 135 S CB 0.619 63.848 63.200 0.049 0.000 0.887 135 S HN 0.719 nan 8.310 nan 0.000 0.516 136 L N 1.265 122.518 121.223 0.049 0.000 2.201 136 L HA -0.125 4.216 4.340 0.002 0.000 0.212 136 L C 3.000 179.885 176.870 0.025 0.000 1.105 136 L CA 1.433 56.293 54.840 0.033 0.000 0.775 136 L CB -0.585 41.485 42.059 0.019 0.000 0.913 136 L HN 0.886 nan 8.230 nan 0.000 0.440 137 Q N 0.275 120.091 119.800 0.026 0.000 2.050 137 Q HA -0.288 4.053 4.340 0.002 0.000 0.202 137 Q C 2.233 178.246 176.000 0.022 0.000 0.980 137 Q CA 1.911 57.725 55.803 0.019 0.000 0.840 137 Q CB -0.002 28.747 28.738 0.017 0.000 0.898 137 Q HN 0.520 nan 8.270 nan 0.000 0.424 138 Q N 0.089 119.915 119.800 0.043 0.000 2.079 138 Q HA -0.140 4.201 4.340 0.002 0.000 0.200 138 Q C 2.056 178.067 176.000 0.018 0.000 0.974 138 Q CA 1.325 57.157 55.803 0.047 0.000 0.840 138 Q CB -0.092 28.708 28.738 0.104 0.000 0.898 138 Q HN 0.503 nan 8.270 nan 0.000 0.430 139 I N 1.296 121.879 120.570 0.021 0.000 2.163 139 I HA -0.298 3.873 4.170 0.002 0.000 0.243 139 I C 2.328 178.428 176.117 -0.028 0.000 1.085 139 I CA 1.344 62.630 61.300 -0.024 0.000 1.347 139 I CB -0.456 37.539 38.000 -0.008 0.000 1.044 139 I HN 0.350 nan 8.210 nan 0.000 0.408 140 N N 1.245 119.936 118.700 -0.014 0.000 2.120 140 N HA -0.170 4.572 4.740 0.002 0.000 0.188 140 N C 1.801 177.296 175.510 -0.025 0.000 1.024 140 N CA 1.868 54.907 53.050 -0.020 0.000 0.852 140 N CB -0.170 38.310 38.487 -0.012 0.000 1.003 140 N HN 0.334 nan 8.380 nan 0.000 0.424 141 A N -0.044 122.765 122.820 -0.018 0.000 1.908 141 A HA -0.089 4.232 4.320 0.002 0.000 0.218 141 A C 2.427 179.990 177.584 -0.034 0.000 1.181 141 A CA 1.826 53.850 52.037 -0.022 0.000 0.627 141 A CB -0.895 18.099 19.000 -0.010 0.000 0.818 141 A HN 0.186 nan 8.150 nan 0.000 0.445 142 V N -1.222 118.671 119.914 -0.035 0.000 2.453 142 V HA -0.259 3.862 4.120 0.002 0.000 0.247 142 V C 2.593 178.658 176.094 -0.048 0.000 1.048 142 V CA 1.717 63.991 62.300 -0.044 0.000 1.049 142 V CB -1.049 30.739 31.823 -0.058 0.000 0.672 142 V HN 0.709 nan 8.190 nan 0.000 0.457 143 C N 0.176 119.448 119.300 -0.047 0.000 2.429 143 C HA -0.162 4.299 4.460 0.002 0.000 0.277 143 C C 2.569 177.528 174.990 -0.052 0.000 1.262 143 C CA 1.097 60.091 59.018 -0.040 0.000 1.733 143 C CB -0.964 26.753 27.740 -0.037 0.000 2.010 143 C HN 0.592 nan 8.230 nan 0.000 0.483 144 D N 0.312 120.670 120.400 -0.069 0.000 2.097 144 D HA -0.124 4.517 4.640 0.002 0.000 0.195 144 D C 2.102 178.274 176.300 -0.213 0.000 0.989 144 D CA 1.307 55.236 54.000 -0.118 0.000 0.827 144 D CB -0.528 40.218 40.800 -0.090 0.000 0.966 144 D HN 0.451 nan 8.370 nan 0.000 0.456 145 E N 0.276 120.393 120.200 -0.139 0.000 2.153 145 E HA -0.055 4.296 4.350 0.002 0.000 0.194 145 E C 1.740 178.280 176.600 -0.100 0.000 0.988 145 E CA 0.566 56.888 56.400 -0.130 0.000 0.811 145 E CB -0.197 29.468 29.700 -0.058 0.000 0.746 145 E HN 0.273 nan 8.360 nan 0.000 0.466 146 L N -0.200 120.991 121.223 -0.054 0.000 2.612 146 L HA 0.083 4.424 4.340 0.002 0.000 0.230 146 L C 0.019 176.957 176.870 0.113 0.000 1.140 146 L CA 0.047 54.906 54.840 0.031 0.000 0.896 146 L CB -0.278 41.793 42.059 0.019 0.000 1.065 146 L HN 0.270 nan 8.230 nan 0.000 0.447 147 H N -0.022 119.062 119.070 0.023 0.000 2.713 147 H HA -0.130 4.428 4.556 0.002 0.000 0.311 147 H C 0.216 175.578 175.328 0.056 0.000 1.175 147 H CA 0.527 56.597 56.048 0.038 0.000 1.143 147 H CB -1.498 28.282 29.762 0.029 0.000 1.434 147 H HN 0.315 nan 8.280 nan 0.000 0.418 148 I N 1.179 121.813 120.570 0.106 0.000 2.325 148 I HA 0.058 4.229 4.170 0.002 0.000 0.291 148 I C 0.597 176.786 176.117 0.120 0.000 1.019 148 I CA -0.326 61.032 61.300 0.097 0.000 1.302 148 I CB 0.560 38.581 38.000 0.036 0.000 1.401 148 I HN 0.134 nan 8.210 nan 0.000 0.485 149 Y N 7.339 127.659 120.300 0.034 0.000 2.328 149 Y HA 0.357 4.908 4.550 0.001 0.000 0.337 149 Y C -0.102 175.810 175.900 0.020 0.000 1.008 149 Y CA -0.605 57.512 58.100 0.027 0.000 1.129 149 Y CB 1.209 39.688 38.460 0.031 0.000 1.185 149 Y HN 0.639 nan 8.280 nan 0.000 0.476 150 C N 7.893 126.784 119.300 -0.681 0.000 2.265 150 C HA 0.638 5.099 4.460 0.002 0.000 0.332 150 C C 0.290 174.825 174.990 -0.758 0.000 1.248 150 C CA -0.246 58.464 59.018 -0.513 0.000 1.727 150 C CB -1.772 25.793 27.740 -0.292 0.000 2.348 150 C HN 0.960 nan 8.230 nan 0.000 0.519 151 S N 6.016 121.485 115.700 -0.386 0.000 2.655 151 S HA 0.512 4.983 4.470 0.002 0.000 0.265 151 S C -0.265 174.274 174.600 -0.102 0.000 1.240 151 S CA -0.536 57.563 58.200 -0.168 0.000 0.986 151 S CB 0.687 63.927 63.200 0.066 0.000 0.985 151 S HN 0.978 nan 8.310 nan 0.000 0.562 152 R N -0.593 119.888 120.500 -0.031 0.000 2.514 152 R HA 0.466 4.807 4.340 0.002 0.000 0.301 152 R C -0.999 175.286 176.300 -0.025 0.000 0.962 152 R CA -0.714 55.369 56.100 -0.027 0.000 0.882 152 R CB 0.846 31.139 30.300 -0.012 0.000 1.143 152 R HN 0.800 nan 8.270 nan 0.000 0.452 153 C N 3.105 122.385 119.300 -0.034 0.000 2.657 153 C HA 0.103 4.565 4.460 0.002 0.000 0.420 153 C C 1.247 176.190 174.990 -0.079 0.000 1.323 153 C CA -0.116 58.859 59.018 -0.071 0.000 1.894 153 C CB 0.090 27.799 27.740 -0.053 0.000 2.681 153 C HN 0.834 nan 8.230 nan 0.000 0.613 154 T N 1.178 115.656 114.554 -0.127 0.000 2.788 154 T HA 0.414 4.765 4.350 0.002 0.000 0.287 154 T C 1.162 175.809 174.700 -0.089 0.000 1.007 154 T CA -0.064 61.980 62.100 -0.094 0.000 1.005 154 T CB 0.893 69.696 68.868 -0.109 0.000 1.012 154 T HN 0.798 nan 8.240 nan 0.000 0.530 155 A N 0.710 123.498 122.820 -0.053 0.000 1.940 155 A HA -0.123 4.198 4.320 0.002 0.000 0.219 155 A C 2.060 179.617 177.584 -0.044 0.000 1.176 155 A CA 1.804 53.822 52.037 -0.033 0.000 0.631 155 A CB -1.007 17.985 19.000 -0.013 0.000 0.814 155 A HN 0.934 nan 8.150 nan 0.000 0.446 156 D N -0.462 119.895 120.400 -0.071 0.000 2.117 156 D HA -0.150 4.491 4.640 0.002 0.000 0.198 156 D C 2.162 178.380 176.300 -0.137 0.000 0.982 156 D CA 1.534 55.488 54.000 -0.076 0.000 0.828 156 D CB -0.390 40.362 40.800 -0.080 0.000 0.967 156 D HN 0.658 nan 8.370 nan 0.000 0.464 157 Q N 0.145 119.761 119.800 -0.308 0.000 2.079 157 Q HA -0.108 4.233 4.340 0.002 0.000 0.200 157 Q C 2.285 178.199 176.000 -0.144 0.000 0.974 157 Q CA 0.529 55.972 55.803 -0.599 0.000 0.840 157 Q CB -0.087 28.070 28.738 -0.968 0.000 0.898 157 Q HN 0.140 nan 8.270 nan 0.000 0.430 158 L N 1.321 122.498 121.223 -0.077 0.000 2.046 158 L HA -0.217 4.124 4.340 0.002 0.000 0.208 158 L C 2.255 179.158 176.870 0.055 0.000 1.077 158 L CA 2.076 56.924 54.840 0.012 0.000 0.747 158 L CB -0.453 41.607 42.059 0.003 0.000 0.896 158 L HN 0.137 nan 8.230 nan 0.000 0.432 159 E N 0.033 120.263 120.200 0.050 0.000 2.051 159 E HA -0.227 4.124 4.350 0.002 0.000 0.192 159 E C 2.090 178.760 176.600 0.117 0.000 0.991 159 E CA 2.056 58.509 56.400 0.087 0.000 0.799 159 E CB -0.484 29.256 29.700 0.068 0.000 0.748 159 E HN 0.608 nan 8.360 nan 0.000 0.449 160 I N 0.262 120.917 120.570 0.141 0.000 2.208 160 I HA -0.279 3.892 4.170 0.002 0.000 0.245 160 I C 2.354 178.576 176.117 0.175 0.000 1.097 160 I CA 1.015 62.434 61.300 0.199 0.000 1.363 160 I CB -0.290 37.922 38.000 0.353 0.000 1.051 160 I HN 0.180 nan 8.210 nan 0.000 0.413 161 L N 0.341 121.690 121.223 0.210 0.000 2.131 161 L HA -0.208 4.133 4.340 0.002 0.000 0.210 161 L C 2.527 179.395 176.870 -0.002 0.000 1.092 161 L CA 1.402 56.307 54.840 0.108 0.000 0.759 161 L CB -0.506 41.636 42.059 0.138 0.000 0.903 161 L HN 0.218 nan 8.230 nan 0.000 0.435 162 K N -0.526 119.869 120.400 -0.008 0.000 2.062 162 K HA -0.034 4.287 4.320 0.002 0.000 0.205 162 K C 1.058 177.560 176.600 -0.164 0.000 1.051 162 K CA 0.518 56.708 56.287 -0.162 0.000 0.941 162 K CB -0.111 32.375 32.500 -0.023 0.000 0.719 162 K HN 0.021 nan 8.250 nan 0.000 0.440 166 I N 0.603 121.105 120.570 -0.113 0.000 2.500 166 I HA 0.277 4.448 4.170 0.002 0.000 0.252 166 I C 0.926 176.991 176.117 -0.086 0.000 1.142 166 I CA 1.138 62.390 61.300 -0.079 0.000 1.451 166 I CB -0.581 37.387 38.000 -0.054 0.000 1.093 166 I HN 0.069 nan 8.210 nan 0.000 0.430 167 L N 1.756 122.907 121.223 -0.121 0.000 2.370 167 L HA 0.425 4.766 4.340 0.002 0.000 0.266 167 L C -2.363 174.383 176.870 -0.207 0.000 1.002 167 L CA -1.825 52.947 54.840 -0.114 0.000 0.818 167 L CB 2.088 44.108 42.059 -0.066 0.000 1.325 167 L HN -0.148 nan 8.230 nan 0.000 0.418 168 P HA 0.066 nan 4.420 nan 0.000 0.272 168 P C 0.469 177.671 177.300 -0.164 0.000 1.223 168 P CA -0.086 62.911 63.100 -0.173 0.000 0.784 168 P CB 0.585 32.254 31.700 -0.051 0.000 0.923 169 F N 0.473 120.431 119.950 0.014 0.000 2.408 169 F HA -0.163 4.365 4.527 0.001 0.000 0.300 169 F C 2.340 178.147 175.800 0.012 0.000 1.090 169 F CA 1.586 59.594 58.000 0.014 0.000 1.427 169 F CB -0.458 38.550 39.000 0.012 0.000 1.070 169 F HN 0.300 nan 8.300 nan 0.000 0.549 170 S N -0.564 115.229 115.700 0.154 0.000 2.575 170 S HA 0.392 4.863 4.470 0.002 0.000 0.215 170 S C 0.906 175.539 174.600 0.056 0.000 0.966 170 S CA -0.160 58.098 58.200 0.097 0.000 0.911 170 S CB -0.509 62.737 63.200 0.077 0.000 0.780 170 S HN 0.139 nan 8.310 nan 0.000 0.514 171 A N 3.906 126.749 122.820 0.038 0.000 2.548 171 A HA 0.357 4.678 4.320 0.002 0.000 0.247 171 A C -0.320 177.280 177.584 0.026 0.000 1.067 171 A CA -0.947 51.102 52.037 0.019 0.000 0.757 171 A CB 0.125 19.126 19.000 0.002 0.000 0.996 171 A HN 0.390 nan 8.150 nan 0.000 0.504 172 P HA -0.011 nan 4.420 nan 0.000 0.224 172 P C 0.290 177.597 177.300 0.013 0.000 1.157 172 P CA 1.412 64.522 63.100 0.018 0.000 0.799 172 P CB 0.148 31.857 31.700 0.014 0.000 0.809 173 S N -2.091 113.614 115.700 0.008 0.000 2.655 173 S HA 0.503 4.974 4.470 0.002 0.000 0.266 173 S C -1.622 172.979 174.600 0.002 0.000 1.149 173 S CA -0.733 57.469 58.200 0.003 0.000 0.818 173 S CB 1.421 64.620 63.200 -0.001 0.000 1.130 173 S HN 0.226 nan 8.310 nan 0.000 0.476 174 C N 0.873 120.172 119.300 -0.002 0.000 3.046 174 C HA 0.771 5.232 4.460 0.002 0.000 0.388 174 C C 0.505 175.492 174.990 -0.005 0.000 1.041 174 C CA 0.550 59.569 59.018 0.002 0.000 1.241 174 C CB 0.438 28.190 27.740 0.020 0.000 1.638 174 C HN 1.532 nan 8.230 nan 0.000 0.539 175 G N 3.998 112.789 108.800 -0.015 0.000 2.504 175 G HA2 0.685 4.647 3.960 0.002 0.000 0.288 175 G HA3 0.685 4.647 3.960 0.002 0.000 0.288 175 G C -1.207 173.685 174.900 -0.013 0.000 1.182 175 G CA -0.430 44.649 45.100 -0.036 0.000 0.894 175 G HN 0.896 nan 8.290 nan 0.000 0.521 176 L N 0.284 121.491 121.223 -0.027 0.000 2.388 176 L HA 0.622 4.963 4.340 0.002 0.000 0.264 176 L C -0.688 176.172 176.870 -0.017 0.000 0.998 176 L CA -0.814 54.032 54.840 0.010 0.000 0.817 176 L CB 2.469 44.559 42.059 0.051 0.000 1.338 176 L HN 0.469 nan 8.230 nan 0.000 0.414 177 I N 1.041 121.614 120.570 0.005 0.000 2.582 177 I HA 0.388 4.559 4.170 0.002 0.000 0.292 177 I C 0.167 176.300 176.117 0.025 0.000 1.066 177 I CA -0.232 61.069 61.300 0.001 0.000 1.053 177 I CB 2.453 40.446 38.000 -0.013 0.000 1.241 177 I HN 0.778 nan 8.210 nan 0.000 0.421 178 T N 2.565 117.142 114.554 0.037 0.000 2.903 178 T HA 0.094 4.446 4.350 0.002 0.000 0.314 178 T C 1.068 175.784 174.700 0.027 0.000 1.078 178 T CA -0.128 61.997 62.100 0.041 0.000 1.114 178 T CB 1.171 70.068 68.868 0.049 0.000 0.987 178 T HN 0.855 nan 8.240 nan 0.000 0.548 179 K N 0.580 120.994 120.400 0.023 0.000 2.044 179 K HA -0.188 4.133 4.320 0.002 0.000 0.210 179 K C 2.411 179.018 176.600 0.012 0.000 1.049 179 K CA 2.003 58.299 56.287 0.014 0.000 0.927 179 K CB -0.818 31.689 32.500 0.011 0.000 0.713 179 K HN 0.780 nan 8.250 nan 0.000 0.443 180 T N 0.668 115.231 114.554 0.015 0.000 2.746 180 T HA -0.138 4.213 4.350 0.002 0.000 0.267 180 T C 1.264 175.972 174.700 0.014 0.000 1.039 180 T CA 1.842 63.950 62.100 0.013 0.000 1.142 180 T CB -0.304 68.573 68.868 0.016 0.000 0.866 180 T HN 0.290 nan 8.240 nan 0.000 0.444 181 D N 0.831 121.243 120.400 0.021 0.000 2.117 181 D HA 0.027 4.668 4.640 0.002 0.000 0.197 181 D C 2.354 178.657 176.300 0.006 0.000 0.987 181 D CA 1.299 55.311 54.000 0.020 0.000 0.829 181 D CB -0.598 40.220 40.800 0.031 0.000 0.961 181 D HN 0.517 nan 8.370 nan 0.000 0.460 182 A N 1.079 123.901 122.820 0.003 0.000 1.902 182 A HA -0.210 4.111 4.320 0.002 0.000 0.217 182 A C 2.056 179.635 177.584 -0.008 0.000 1.181 182 A CA 1.505 53.538 52.037 -0.007 0.000 0.623 182 A CB -0.519 18.479 19.000 -0.003 0.000 0.818 182 A HN 0.224 nan 8.150 nan 0.000 0.443 183 E N -0.455 119.744 120.200 -0.001 0.000 2.077 183 E HA -0.185 4.166 4.350 0.002 0.000 0.193 183 E C 2.318 178.918 176.600 -0.001 0.000 0.989 183 E CA 1.144 57.544 56.400 0.001 0.000 0.800 183 E CB -0.190 29.509 29.700 -0.001 0.000 0.746 183 E HN 0.556 nan 8.360 nan 0.000 0.452 184 R N 0.337 120.836 120.500 -0.002 0.000 2.090 184 R HA -0.088 4.253 4.340 0.002 0.000 0.228 184 R C 2.488 178.780 176.300 -0.013 0.000 1.110 184 R CA 0.651 56.750 56.100 -0.002 0.000 0.973 184 R CB -0.349 29.954 30.300 0.005 0.000 0.869 184 R HN 0.113 nan 8.270 nan 0.000 0.440 185 L N 0.736 121.944 121.223 -0.025 0.000 2.017 185 L HA -0.169 4.172 4.340 0.002 0.000 0.208 185 L C 2.066 178.882 176.870 -0.091 0.000 1.073 185 L CA 1.725 56.532 54.840 -0.056 0.000 0.745 185 L CB -0.538 41.486 42.059 -0.058 0.000 0.894 185 L HN 0.151 nan 8.230 nan 0.000 0.432 186 C N 0.021 119.282 119.300 -0.065 0.000 2.440 186 C HA -0.124 4.337 4.460 0.002 0.000 0.278 186 C C 2.706 177.696 174.990 0.001 0.000 1.295 186 C CA 1.059 60.035 59.018 -0.070 0.000 1.738 186 C CB -1.494 26.239 27.740 -0.013 0.000 1.987 186 C HN 0.717 nan 8.230 nan 0.000 0.492 187 N N 1.355 120.083 118.700 0.047 0.000 2.142 187 N HA -0.129 4.612 4.740 0.002 0.000 0.186 187 N C 1.848 177.417 175.510 0.098 0.000 1.023 187 N CA 1.720 54.844 53.050 0.124 0.000 0.852 187 N CB -0.166 38.347 38.487 0.044 0.000 0.998 187 N HN 0.467 nan 8.380 nan 0.000 0.424 188 A N 1.304 124.131 122.820 0.012 0.000 1.933 188 A HA -0.039 4.282 4.320 0.002 0.000 0.218 188 A C 2.399 179.953 177.584 -0.050 0.000 1.175 188 A CA 0.837 52.870 52.037 -0.008 0.000 0.628 188 A CB -0.458 18.525 19.000 -0.029 0.000 0.814 188 A HN 0.330 nan 8.150 nan 0.000 0.444 189 L N -1.121 120.005 121.223 -0.162 0.000 2.102 189 L HA -0.006 4.335 4.340 0.002 0.000 0.202 189 L C 2.482 179.213 176.870 -0.231 0.000 1.076 189 L CA 0.655 55.283 54.840 -0.353 0.000 0.761 189 L CB -0.424 41.115 42.059 -0.867 0.000 0.921 189 L HN 0.323 nan 8.230 nan 0.000 0.444 190 L N -1.657 119.455 121.223 -0.185 0.000 2.109 190 L HA -0.080 4.261 4.340 0.002 0.000 0.207 190 L C 0.079 176.731 176.870 -0.363 0.000 1.086 190 L CA 0.840 55.570 54.840 -0.183 0.000 0.760 190 L CB -0.158 41.745 42.059 -0.260 0.000 0.910 190 L HN 0.109 nan 8.230 nan 0.000 0.437 191 Y N -0.729 119.585 120.300 0.022 0.000 2.485 191 Y HA 0.592 5.143 4.550 0.002 0.000 0.345 191 Y C 0.927 176.837 175.900 0.017 0.000 0.998 191 Y CA -0.691 57.424 58.100 0.024 0.000 1.059 191 Y CB 1.062 39.530 38.460 0.013 0.000 1.234 191 Y HN 0.127 nan 8.280 nan 0.000 0.461 192 G N 0.000 108.899 108.800 0.165 0.000 5.446 192 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 192 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 192 G CA 0.000 45.159 45.100 0.099 0.000 0.502 192 G HN 0.000 nan 8.290 nan 0.000 0.925