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 1dk1_1_A DATA FIRST_RESID 101 DATA SEQUENCE PITKEEKQKV XQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLXXVG QRRRLLRYLQ REDPERYRXL IEKLGI 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 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.292 177.300 -0.013 0.000 1.155 101 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 101 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 102 I N -0.804 119.762 120.570 -0.007 0.000 4.788 102 I HA -0.345 3.826 4.170 0.000 0.000 0.041 102 I C 0.253 176.369 176.117 -0.002 0.000 0.631 102 I CA 1.787 63.084 61.300 -0.005 0.000 0.589 102 I CB -2.452 35.541 38.000 -0.012 0.000 0.571 102 I HN 0.359 nan 8.210 nan 0.000 0.153 103 T N 0.002 114.553 114.554 -0.005 0.000 0.541 103 T HA -0.146 4.204 4.350 0.000 0.000 0.774 103 T C 0.353 175.052 174.700 -0.001 0.000 0.992 103 T CA 0.596 62.694 62.100 -0.003 0.000 4.077 103 T CB -0.298 68.570 68.868 0.000 0.000 2.303 103 T HN 0.447 nan 8.240 nan 0.000 0.398 104 K N 1.017 121.417 120.400 -0.001 0.000 2.063 104 K HA -0.046 4.274 4.320 0.000 0.000 0.208 104 K C 1.865 178.468 176.600 0.004 0.000 1.048 104 K CA 1.935 58.222 56.287 0.001 0.000 0.928 104 K CB -0.128 32.372 32.500 0.001 0.000 0.713 104 K HN 0.722 nan 8.250 nan 0.000 0.442 105 E N 0.096 120.298 120.200 0.004 0.000 2.428 105 E HA -0.148 4.202 4.350 0.000 0.000 0.199 105 E C 0.346 176.951 176.600 0.009 0.000 1.172 105 E CA 0.343 56.747 56.400 0.006 0.000 0.941 105 E CB 0.156 29.859 29.700 0.006 0.000 1.001 105 E HN 0.180 nan 8.360 nan 0.000 0.501 106 E N -1.064 119.141 120.200 0.008 0.000 3.902 106 E HA -0.021 4.329 4.350 0.000 0.000 0.247 106 E C 1.274 177.881 176.600 0.011 0.000 1.284 106 E CA 0.136 56.543 56.400 0.011 0.000 1.773 106 E CB -0.560 29.145 29.700 0.007 0.000 1.684 106 E HN 0.017 nan 8.360 nan 0.000 0.762 107 K N 1.565 121.967 120.400 0.003 0.000 2.103 107 K HA -0.141 4.179 4.320 0.000 0.000 0.207 107 K C 2.079 178.682 176.600 0.005 0.000 1.048 107 K CA 1.911 58.197 56.287 -0.001 0.000 0.930 107 K CB 0.112 32.606 32.500 -0.009 0.000 0.716 107 K HN 0.010 nan 8.250 nan 0.000 0.444 108 Q N 0.223 120.026 119.800 0.006 0.000 2.137 108 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 108 Q C 1.697 177.707 176.000 0.016 0.000 0.960 108 Q CA 1.149 56.956 55.803 0.006 0.000 0.847 108 Q CB 0.178 28.918 28.738 0.003 0.000 0.915 108 Q HN 0.247 nan 8.270 nan 0.000 0.448 109 K N 0.205 120.617 120.400 0.020 0.000 2.063 109 K HA -0.109 4.211 4.320 0.000 0.000 0.208 109 K C 1.317 177.951 176.600 0.056 0.000 1.048 109 K CA 1.177 57.481 56.287 0.028 0.000 0.928 109 K CB -0.331 32.184 32.500 0.025 0.000 0.713 109 K HN 0.216 nan 8.250 nan 0.000 0.442 113 E N -0.034 120.166 120.200 0.001 0.000 2.206 113 E HA 0.085 4.435 4.350 0.000 0.000 0.195 113 E C 0.753 177.197 176.600 -0.261 0.000 0.935 113 E CA 0.415 56.743 56.400 -0.120 0.000 0.875 113 E CB 0.370 30.001 29.700 -0.114 0.000 0.841 113 E HN 0.133 nan 8.360 nan 0.000 0.477 114 F N 1.313 121.233 119.950 -0.050 0.000 2.754 114 F HA 0.330 4.857 4.527 -0.000 0.000 0.297 114 F C 0.973 176.727 175.800 -0.078 0.000 1.122 114 F CA 0.034 58.003 58.000 -0.052 0.000 1.400 114 F CB 0.150 39.124 39.000 -0.043 0.000 1.117 114 F HN -0.076 nan 8.300 nan 0.000 0.587 115 A N 0.663 123.491 122.820 0.013 0.000 2.561 115 A HA 0.048 4.368 4.320 0.000 0.000 0.234 115 A C 1.392 178.893 177.584 -0.139 0.000 1.055 115 A CA -0.127 51.831 52.037 -0.131 0.000 0.756 115 A CB 0.183 19.063 19.000 -0.199 0.000 0.986 115 A HN 0.470 nan 8.150 nan 0.000 0.505 116 R N 0.151 120.525 120.500 -0.209 0.000 2.297 116 R HA 0.246 4.586 4.340 0.000 0.000 0.197 116 R C -0.787 175.586 176.300 0.122 0.000 0.943 116 R CA 0.807 56.902 56.100 -0.009 0.000 1.038 116 R CB -0.088 30.296 30.300 0.140 0.000 0.957 116 R HN 0.788 nan 8.270 nan 0.000 0.484 117 F N -4.380 115.583 119.950 0.022 0.000 2.765 117 F HA 0.249 4.776 4.527 -0.000 0.000 0.313 117 F C -2.807 173.002 175.800 0.015 0.000 1.136 117 F CA -2.813 55.196 58.000 0.015 0.000 0.952 117 F CB 0.517 39.526 39.000 0.015 0.000 1.268 117 F HN -0.241 nan 8.300 nan 0.000 0.441 118 P HA 0.176 nan 4.420 nan 0.000 0.188 118 P C 0.673 178.053 177.300 0.133 0.000 1.353 118 P CA 1.667 64.833 63.100 0.110 0.000 1.027 118 P CB -0.515 31.255 31.700 0.116 0.000 1.709 119 G N -0.117 108.687 108.800 0.008 0.000 4.362 119 G HA2 -0.122 3.838 3.960 0.000 0.000 0.220 119 G HA3 -0.122 3.838 3.960 0.000 0.000 0.220 119 G C -0.278 174.565 174.900 -0.095 0.000 0.795 119 G CA -0.484 44.646 45.100 0.051 0.000 0.920 119 G HN 0.441 nan 8.290 nan 0.000 0.715 120 D N 1.828 121.891 120.400 -0.562 0.000 2.450 120 D HA 0.433 5.073 4.640 0.000 0.000 0.247 120 D C 1.486 177.625 176.300 -0.267 0.000 1.162 120 D CA 1.375 54.951 54.000 -0.706 0.000 0.879 120 D CB 1.201 41.300 40.800 -1.167 0.000 1.163 120 D HN 0.305 nan 8.370 nan 0.000 0.472 121 T N -0.303 114.172 114.554 -0.132 0.000 3.186 121 T HA 0.302 4.652 4.350 0.000 0.000 0.292 121 T C 0.888 175.565 174.700 -0.039 0.000 0.915 121 T CA 0.067 62.128 62.100 -0.066 0.000 0.902 121 T CB 0.158 69.008 68.868 -0.030 0.000 1.192 121 T HN 0.336 nan 8.240 nan 0.000 0.563 122 G N 1.331 110.114 108.800 -0.028 0.000 4.908 122 G HA2 0.313 4.273 3.960 0.000 0.000 0.267 122 G HA3 0.313 4.273 3.960 0.000 0.000 0.267 122 G C 0.570 175.478 174.900 0.012 0.000 0.958 122 G CA 0.254 45.350 45.100 -0.006 0.000 0.743 122 G HN 0.525 nan 8.290 nan 0.000 0.410 123 S N -0.066 115.641 115.700 0.012 0.000 2.942 123 S HA 0.258 4.728 4.470 0.000 0.000 0.244 123 S C 1.537 176.180 174.600 0.072 0.000 1.011 123 S CA 1.008 59.240 58.200 0.054 0.000 1.102 123 S CB -0.444 62.784 63.200 0.048 0.000 0.812 123 S HN 0.472 nan 8.310 nan 0.000 0.486 124 T N 1.109 115.695 114.554 0.054 0.000 13.229 124 T HA -0.297 4.053 4.350 0.000 0.000 0.418 124 T C 1.308 176.041 174.700 0.054 0.000 1.449 124 T CA 1.753 63.901 62.100 0.079 0.000 2.373 124 T CB -1.578 67.391 68.868 0.169 0.000 2.798 124 T HN 0.680 nan 8.240 nan 0.000 0.615 125 E N 1.710 121.951 120.200 0.069 0.000 2.007 125 E HA -0.041 4.309 4.350 0.000 0.000 0.194 125 E C 2.255 178.839 176.600 -0.027 0.000 0.999 125 E CA 1.625 58.059 56.400 0.057 0.000 0.811 125 E CB -1.038 28.748 29.700 0.143 0.000 0.762 125 E HN 0.516 nan 8.360 nan 0.000 0.450 126 V N 1.915 121.835 119.914 0.009 0.000 2.317 126 V HA -0.322 3.798 4.120 0.000 0.000 0.251 126 V C 2.796 178.837 176.094 -0.088 0.000 1.065 126 V CA 2.367 64.646 62.300 -0.035 0.000 1.049 126 V CB -0.650 31.163 31.823 -0.018 0.000 0.651 126 V HN 0.329 nan 8.190 nan 0.000 0.450 127 Q N -0.953 118.815 119.800 -0.053 0.000 2.096 127 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 127 Q C 2.211 178.163 176.000 -0.080 0.000 0.982 127 Q CA 2.144 57.914 55.803 -0.055 0.000 0.850 127 Q CB -0.053 28.668 28.738 -0.027 0.000 0.901 127 Q HN 0.570 nan 8.270 nan 0.000 0.422 128 V N 0.328 120.187 119.914 -0.091 0.000 2.323 128 V HA -0.225 3.895 4.120 0.000 0.000 0.244 128 V C 2.222 178.193 176.094 -0.204 0.000 1.041 128 V CA 1.536 63.770 62.300 -0.110 0.000 1.025 128 V CB -0.994 30.784 31.823 -0.074 0.000 0.656 128 V HN 0.484 nan 8.190 nan 0.000 0.451 129 A N 1.505 124.108 122.820 -0.362 0.000 1.848 129 A HA -0.248 4.072 4.320 0.000 0.000 0.217 129 A C 2.078 179.466 177.584 -0.325 0.000 1.220 129 A CA 2.526 54.212 52.037 -0.585 0.000 0.645 129 A CB -1.018 17.259 19.000 -1.204 0.000 0.842 129 A HN 0.664 nan 8.150 nan 0.000 0.451 130 L N -1.561 119.521 121.223 -0.235 0.000 2.447 130 L HA 0.008 4.348 4.340 0.000 0.000 0.225 130 L C 1.930 178.735 176.870 -0.107 0.000 1.148 130 L CA 1.419 56.179 54.840 -0.133 0.000 0.808 130 L CB -0.724 41.283 42.059 -0.086 0.000 0.928 130 L HN 0.378 nan 8.230 nan 0.000 0.448 131 L N -0.618 120.534 121.223 -0.119 0.000 2.162 131 L HA -0.062 4.278 4.340 0.000 0.000 0.205 131 L C 2.081 178.900 176.870 -0.085 0.000 1.086 131 L CA 1.254 56.042 54.840 -0.087 0.000 0.778 131 L CB -0.243 41.770 42.059 -0.077 0.000 0.928 131 L HN 0.377 nan 8.230 nan 0.000 0.446 132 T N 0.058 114.547 114.554 -0.108 0.000 3.055 132 T HA -0.109 4.241 4.350 0.000 0.000 0.265 132 T C 1.610 176.266 174.700 -0.073 0.000 1.111 132 T CA 0.631 62.677 62.100 -0.090 0.000 1.118 132 T CB 0.060 68.861 68.868 -0.111 0.000 0.909 132 T HN 0.182 nan 8.240 nan 0.000 0.501 133 L N 2.115 123.289 121.223 -0.081 0.000 2.095 133 L HA 0.055 4.395 4.340 0.000 0.000 0.204 133 L C 2.321 179.169 176.870 -0.037 0.000 1.080 133 L CA 1.465 56.273 54.840 -0.053 0.000 0.759 133 L CB -0.189 41.838 42.059 -0.053 0.000 0.914 133 L HN 0.139 nan 8.230 nan 0.000 0.439 134 R N -1.065 119.409 120.500 -0.043 0.000 2.297 134 R HA 0.076 4.416 4.340 0.000 0.000 0.197 134 R C 1.941 178.221 176.300 -0.034 0.000 0.943 134 R CA 0.370 56.448 56.100 -0.037 0.000 1.038 134 R CB -0.540 29.733 30.300 -0.044 0.000 0.957 134 R HN 0.298 nan 8.270 nan 0.000 0.484 135 I N 2.066 122.614 120.570 -0.036 0.000 2.286 135 I HA -0.157 4.013 4.170 0.000 0.000 0.245 135 I C 0.802 176.913 176.117 -0.011 0.000 1.104 135 I CA 1.283 62.565 61.300 -0.032 0.000 1.397 135 I CB -0.437 37.540 38.000 -0.038 0.000 1.072 135 I HN 0.221 nan 8.210 nan 0.000 0.417 136 N N 0.978 119.674 118.700 -0.007 0.000 2.092 136 N HA -0.179 4.561 4.740 0.000 0.000 0.189 136 N C 1.842 177.366 175.510 0.023 0.000 1.040 136 N CA 0.853 53.908 53.050 0.010 0.000 0.845 136 N CB -0.676 37.814 38.487 0.005 0.000 1.017 136 N HN 0.086 nan 8.380 nan 0.000 0.426 137 R N 0.688 121.197 120.500 0.014 0.000 2.294 137 R HA -0.094 4.246 4.340 0.000 0.000 0.250 137 R C 1.555 177.878 176.300 0.039 0.000 1.181 137 R CA 0.788 56.900 56.100 0.021 0.000 1.016 137 R CB -0.359 29.941 30.300 0.001 0.000 0.869 137 R HN 0.329 nan 8.270 nan 0.000 0.476 138 L N -1.817 119.428 121.223 0.037 0.000 2.749 138 L HA 0.298 4.639 4.340 0.000 0.000 0.242 138 L C 1.678 178.618 176.870 0.118 0.000 1.103 138 L CA 0.598 55.477 54.840 0.065 0.000 0.906 138 L CB 0.038 42.095 42.059 -0.005 0.000 1.228 138 L HN 0.035 nan 8.230 nan 0.000 0.517 139 S N -0.080 115.667 115.700 0.079 0.000 2.355 139 S HA -0.181 4.289 4.470 0.000 0.000 0.222 139 S C 1.749 176.409 174.600 0.101 0.000 1.031 139 S CA 1.826 60.077 58.200 0.085 0.000 0.993 139 S CB -0.127 63.105 63.200 0.054 0.000 0.859 139 S HN 0.599 nan 8.310 nan 0.000 0.453 140 E N -0.429 119.826 120.200 0.092 0.000 2.058 140 E HA -0.236 4.114 4.350 0.000 0.000 0.194 140 E C 1.905 178.583 176.600 0.130 0.000 0.997 140 E CA 1.552 58.006 56.400 0.090 0.000 0.801 140 E CB -0.316 29.429 29.700 0.076 0.000 0.746 140 E HN 0.737 nan 8.360 nan 0.000 0.450 141 H N 0.976 120.088 119.070 0.070 0.000 2.254 141 H HA -0.151 4.405 4.556 0.000 0.000 0.294 141 H C 2.020 177.450 175.328 0.169 0.000 1.071 141 H CA 2.072 58.180 56.048 0.101 0.000 1.228 141 H CB -0.476 29.292 29.762 0.011 0.000 1.358 141 H HN 0.043 nan 8.280 nan 0.000 0.495 142 L N -0.011 121.304 121.223 0.153 0.000 2.171 142 L HA -0.317 4.024 4.340 0.000 0.000 0.216 142 L C 2.598 179.485 176.870 0.028 0.000 1.084 142 L CA 1.446 56.344 54.840 0.097 0.000 0.771 142 L CB -0.552 41.614 42.059 0.179 0.000 0.890 142 L HN 0.323 nan 8.230 nan 0.000 0.437 143 K N -0.051 120.368 120.400 0.031 0.000 1.973 143 K HA -0.114 4.206 4.320 0.000 0.000 0.212 143 K C 2.083 178.658 176.600 -0.042 0.000 1.047 143 K CA 1.334 57.624 56.287 0.004 0.000 0.937 143 K CB -0.852 31.656 32.500 0.012 0.000 0.721 143 K HN 0.132 nan 8.250 nan 0.000 0.440 144 V N 1.128 121.003 119.914 -0.067 0.000 2.453 144 V HA -0.222 3.898 4.120 0.000 0.000 0.252 144 V C 0.349 176.194 176.094 -0.416 0.000 1.068 144 V CA 1.712 63.872 62.300 -0.233 0.000 1.070 144 V CB -0.835 30.810 31.823 -0.298 0.000 0.664 144 V HN 0.325 nan 8.190 nan 0.000 0.461 145 H N -0.763 118.172 119.070 -0.225 0.000 2.439 145 H HA 0.352 4.908 4.556 0.000 0.000 0.239 145 H C 0.823 176.091 175.328 -0.101 0.000 1.432 145 H CA -0.497 55.444 56.048 -0.178 0.000 1.373 145 H CB 0.124 29.721 29.762 -0.275 0.000 1.463 145 H HN 0.204 nan 8.280 nan 0.000 0.530 146 K N 0.819 121.228 120.400 0.014 0.000 2.504 146 K HA -0.032 4.288 4.320 0.000 0.000 0.195 146 K C 0.880 177.505 176.600 0.042 0.000 1.036 146 K CA 0.660 56.958 56.287 0.018 0.000 0.984 146 K CB 0.327 32.822 32.500 -0.008 0.000 0.788 146 K HN 0.336 nan 8.250 nan 0.000 0.488 147 K N 0.534 120.972 120.400 0.062 0.000 2.393 147 K HA -0.023 4.297 4.320 0.000 0.000 0.193 147 K C 1.146 177.821 176.600 0.124 0.000 1.026 147 K CA 0.042 56.373 56.287 0.073 0.000 1.064 147 K CB 0.310 32.840 32.500 0.051 0.000 0.833 147 K HN 0.034 nan 8.250 nan 0.000 0.521 148 D N 0.959 121.454 120.400 0.158 0.000 2.103 148 D HA -0.273 4.367 4.640 0.000 0.000 0.190 148 D C 1.289 177.767 176.300 0.297 0.000 0.997 148 D CA 1.684 55.809 54.000 0.208 0.000 0.833 148 D CB 0.087 41.025 40.800 0.231 0.000 0.961 148 D HN 0.368 nan 8.370 nan 0.000 0.447 149 H N -0.531 118.610 119.070 0.119 0.000 4.097 149 H HA -0.378 4.178 4.556 0.000 0.000 0.082 149 H C 1.761 177.187 175.328 0.164 0.000 0.583 149 H CA 2.614 58.729 56.048 0.112 0.000 1.354 149 H CB -1.567 28.247 29.762 0.087 0.000 1.388 149 H HN 0.417 nan 8.280 nan 0.000 0.867 150 H N 0.882 120.104 119.070 0.254 0.000 2.325 150 H HA -0.107 4.450 4.556 0.000 0.000 0.293 150 H C 2.603 177.921 175.328 -0.015 0.000 1.106 150 H CA 2.950 59.057 56.048 0.099 0.000 1.247 150 H CB -0.298 29.577 29.762 0.188 0.000 1.359 150 H HN 0.439 nan 8.280 nan 0.000 0.488 151 S N -1.171 114.622 115.700 0.154 0.000 2.447 151 S HA -0.176 4.295 4.470 0.000 0.000 0.233 151 S C 1.958 176.579 174.600 0.034 0.000 1.006 151 S CA 0.755 58.997 58.200 0.070 0.000 0.957 151 S CB -0.282 62.965 63.200 0.079 0.000 0.773 151 S HN 0.597 nan 8.310 nan 0.000 0.507 152 H N 1.649 120.674 119.070 -0.075 0.000 2.457 152 H HA 0.023 4.579 4.556 0.000 0.000 0.294 152 H C 2.132 177.378 175.328 -0.137 0.000 1.064 152 H CA 1.029 57.020 56.048 -0.094 0.000 1.330 152 H CB 0.101 29.796 29.762 -0.111 0.000 1.395 152 H HN 0.340 nan 8.280 nan 0.000 0.541 153 R N -0.418 119.972 120.500 -0.183 0.000 2.112 153 R HA -0.152 4.188 4.340 0.000 0.000 0.242 153 R C 2.650 178.837 176.300 -0.188 0.000 1.137 153 R CA 1.407 57.379 56.100 -0.213 0.000 0.944 153 R CB -0.599 29.556 30.300 -0.242 0.000 0.857 153 R HN 0.307 nan 8.270 nan 0.000 0.435 154 G N 1.335 110.045 108.800 -0.150 0.000 2.421 154 G HA2 -0.190 3.771 3.960 0.000 0.000 0.217 154 G HA3 -0.190 3.771 3.960 0.000 0.000 0.217 154 G C 1.362 176.172 174.900 -0.150 0.000 1.143 154 G CA -0.045 44.981 45.100 -0.124 0.000 0.784 154 G HN 0.126 nan 8.290 nan 0.000 0.541 155 L N -0.077 121.026 121.223 -0.200 0.000 2.042 155 L HA 0.045 4.385 4.340 0.000 0.000 0.210 155 L C 1.351 178.077 176.870 -0.240 0.000 1.076 155 L CA 1.159 55.868 54.840 -0.218 0.000 0.749 155 L CB -0.839 41.038 42.059 -0.302 0.000 0.893 155 L HN 0.027 nan 8.230 nan 0.000 0.432 160 G N -0.040 108.735 108.800 -0.042 0.000 2.421 160 G HA2 -0.314 3.646 3.960 0.000 0.000 0.216 160 G HA3 -0.314 3.646 3.960 0.000 0.000 0.216 160 G C 1.241 176.129 174.900 -0.020 0.000 1.171 160 G CA 1.677 46.761 45.100 -0.028 0.000 0.775 160 G HN 0.468 nan 8.290 nan 0.000 0.543 161 Q N 0.501 120.284 119.800 -0.029 0.000 2.077 161 Q HA -0.110 4.230 4.340 0.000 0.000 0.206 161 Q C 2.505 178.497 176.000 -0.014 0.000 0.989 161 Q CA 1.695 57.483 55.803 -0.025 0.000 0.853 161 Q CB -0.458 28.259 28.738 -0.035 0.000 0.907 161 Q HN 0.420 nan 8.270 nan 0.000 0.418 162 R N -0.235 120.255 120.500 -0.018 0.000 2.105 162 R HA -0.139 4.201 4.340 0.000 0.000 0.239 162 R C 2.019 178.330 176.300 0.018 0.000 1.135 162 R CA 1.714 57.809 56.100 -0.008 0.000 0.967 162 R CB -0.149 30.137 30.300 -0.022 0.000 0.861 162 R HN 0.124 nan 8.270 nan 0.000 0.442 163 R N 0.769 121.279 120.500 0.017 0.000 2.148 163 R HA 0.046 4.386 4.340 0.000 0.000 0.223 163 R C 2.148 178.473 176.300 0.042 0.000 1.088 163 R CA 1.274 57.395 56.100 0.035 0.000 0.985 163 R CB -0.208 30.106 30.300 0.022 0.000 0.880 163 R HN 0.194 nan 8.270 nan 0.000 0.451 164 R N -0.445 120.073 120.500 0.030 0.000 2.115 164 R HA 0.043 4.383 4.340 0.000 0.000 0.226 164 R C 2.104 178.451 176.300 0.077 0.000 1.100 164 R CA 1.185 57.309 56.100 0.039 0.000 0.980 164 R CB -0.247 30.062 30.300 0.015 0.000 0.875 164 R HN 0.212 nan 8.270 nan 0.000 0.445 165 L N 0.193 121.460 121.223 0.073 0.000 2.005 165 L HA -0.192 4.148 4.340 0.000 0.000 0.207 165 L C 2.155 179.136 176.870 0.186 0.000 1.072 165 L CA 0.831 55.745 54.840 0.122 0.000 0.744 165 L CB -0.472 41.630 42.059 0.072 0.000 0.895 165 L HN 0.131 nan 8.230 nan 0.000 0.433 166 L N -0.008 121.302 121.223 0.145 0.000 2.013 166 L HA -0.242 4.098 4.340 0.000 0.000 0.212 166 L C 2.740 179.668 176.870 0.097 0.000 1.073 166 L CA 1.705 56.664 54.840 0.199 0.000 0.753 166 L CB -0.993 41.209 42.059 0.239 0.000 0.890 166 L HN 0.213 nan 8.230 nan 0.000 0.432 167 R N -1.742 118.785 120.500 0.045 0.000 2.096 167 R HA -0.241 4.099 4.340 0.000 0.000 0.235 167 R C 2.423 178.701 176.300 -0.036 0.000 1.127 167 R CA 1.625 57.698 56.100 -0.046 0.000 0.968 167 R CB -0.421 29.873 30.300 -0.010 0.000 0.861 167 R HN 0.411 nan 8.270 nan 0.000 0.440 168 Y N 1.019 121.299 120.300 -0.033 0.000 2.114 168 Y HA -0.235 4.315 4.550 0.001 0.000 0.284 168 Y C 1.853 177.743 175.900 -0.016 0.000 1.143 168 Y CA 1.667 59.754 58.100 -0.022 0.000 1.135 168 Y CB -0.573 37.885 38.460 -0.004 0.000 0.980 168 Y HN 0.112 nan 8.280 nan 0.000 0.499 169 L N 0.937 122.032 121.223 -0.214 0.000 2.549 169 L HA -0.099 4.241 4.340 0.000 0.000 0.229 169 L C 2.222 178.989 176.870 -0.170 0.000 1.158 169 L CA 1.580 56.283 54.840 -0.229 0.000 0.842 169 L CB -0.728 41.385 42.059 0.089 0.000 0.952 169 L HN 0.516 nan 8.230 nan 0.000 0.452 170 Q N -1.142 118.502 119.800 -0.259 0.000 2.302 170 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 170 Q C 2.023 177.858 176.000 -0.274 0.000 0.936 170 Q CA 0.548 56.107 55.803 -0.408 0.000 0.886 170 Q CB 0.225 28.508 28.738 -0.759 0.000 0.986 170 Q HN 0.534 nan 8.270 nan 0.000 0.487 171 R N -0.198 120.147 120.500 -0.259 0.000 2.064 171 R HA 0.011 4.351 4.340 0.000 0.000 0.221 171 R C 1.958 178.143 176.300 -0.192 0.000 1.136 171 R CA 0.888 56.871 56.100 -0.196 0.000 0.980 171 R CB -0.031 30.169 30.300 -0.167 0.000 0.876 171 R HN 0.117 nan 8.270 nan 0.000 0.437 172 E N 0.544 120.566 120.200 -0.297 0.000 2.208 172 E HA -0.070 4.280 4.350 0.000 0.000 0.193 172 E C 0.074 176.584 176.600 -0.150 0.000 0.988 172 E CA 0.929 57.183 56.400 -0.243 0.000 0.828 172 E CB 0.143 29.613 29.700 -0.384 0.000 0.763 172 E HN 0.252 nan 8.360 nan 0.000 0.478 173 D N -1.004 119.312 120.400 -0.139 0.000 2.823 173 D HA 0.110 4.751 4.640 0.000 0.000 0.255 173 D C -2.220 174.082 176.300 0.003 0.000 1.257 173 D CA -1.645 52.325 54.000 -0.049 0.000 0.803 173 D CB 1.053 41.839 40.800 -0.023 0.000 1.384 173 D HN -0.242 nan 8.370 nan 0.000 0.541 174 P HA -0.254 nan 4.420 nan 0.000 0.216 174 P C 1.351 178.717 177.300 0.109 0.000 1.167 174 P CA 1.823 64.955 63.100 0.054 0.000 0.914 174 P CB 0.258 31.968 31.700 0.016 0.000 0.793 175 E N 0.166 120.403 120.200 0.062 0.000 2.055 175 E HA -0.287 4.063 4.350 0.000 0.000 0.209 175 E C 2.033 178.674 176.600 0.067 0.000 1.036 175 E CA 1.412 57.845 56.400 0.055 0.000 0.849 175 E CB -1.029 28.692 29.700 0.035 0.000 0.767 175 E HN 0.138 nan 8.360 nan 0.000 0.461 176 R N -0.614 119.927 120.500 0.069 0.000 2.200 176 R HA -0.172 4.168 4.340 0.000 0.000 0.234 176 R C 2.275 178.632 176.300 0.094 0.000 1.127 176 R CA 1.542 57.686 56.100 0.073 0.000 0.989 176 R CB -0.486 29.858 30.300 0.074 0.000 0.869 176 R HN 0.375 nan 8.270 nan 0.000 0.459 177 Y N 1.246 121.549 120.300 0.005 0.000 2.163 177 Y HA -0.073 4.477 4.550 -0.000 0.000 0.288 177 Y C 0.867 176.777 175.900 0.017 0.000 1.136 177 Y CA 1.033 59.137 58.100 0.006 0.000 1.147 177 Y CB -0.013 38.439 38.460 -0.012 0.000 0.987 177 Y HN -0.195 nan 8.280 nan 0.000 0.509 181 I N 0.431 120.856 120.570 -0.242 0.000 3.102 181 I HA 0.045 4.215 4.170 0.000 0.000 0.278 181 I C 0.885 176.928 176.117 -0.124 0.000 1.316 181 I CA 1.010 62.153 61.300 -0.261 0.000 1.425 181 I CB -1.062 36.621 38.000 -0.528 0.000 1.073 181 I HN 0.414 nan 8.210 nan 0.000 0.503 182 E N 1.210 121.373 120.200 -0.063 0.000 2.405 182 E HA 0.307 4.657 4.350 0.000 0.000 0.249 182 E C 0.222 176.854 176.600 0.053 0.000 1.028 182 E CA -0.783 55.608 56.400 -0.015 0.000 0.897 182 E CB 0.762 30.449 29.700 -0.021 0.000 1.262 182 E HN 0.202 nan 8.360 nan 0.000 0.442 183 K N -0.849 119.584 120.400 0.056 0.000 3.495 183 K HA -0.245 4.076 4.320 0.000 0.000 0.315 183 K C 0.700 177.389 176.600 0.148 0.000 1.301 183 K CA 1.401 57.757 56.287 0.114 0.000 0.985 183 K CB -1.088 31.518 32.500 0.177 0.000 1.244 183 K HN 0.484 nan 8.250 nan 0.000 0.433 184 L N -3.047 118.220 121.223 0.073 0.000 1.978 184 L HA 0.194 4.534 4.340 0.000 0.000 0.210 184 L C 0.587 177.459 176.870 0.004 0.000 1.184 184 L CA 0.054 54.913 54.840 0.031 0.000 1.208 184 L CB 0.844 42.899 42.059 -0.006 0.000 2.497 184 L HN 0.228 nan 8.230 nan 0.000 0.519 185 G N 2.548 111.341 108.800 -0.011 0.000 3.285 185 G HA2 -0.145 3.816 3.960 0.000 0.000 0.685 185 G HA3 -0.145 3.816 3.960 0.000 0.000 0.685 185 G C -0.497 174.390 174.900 -0.021 0.000 0.938 185 G CA 0.015 45.103 45.100 -0.020 0.000 0.778 185 G HN 0.392 nan 8.290 nan 0.000 0.515 186 I N 0.000 120.553 120.570 -0.028 0.000 2.984 186 I HA 0.000 4.170 4.170 0.000 0.000 0.288 186 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 186 I CB 0.000 38.002 38.000 0.003 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494