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 1ndd_1_B DATA FIRST_RESID 101 DATA SEQUENCE MLIKVKTLTG KEIEIDIEPT DKVERIKERV EEKEGIPPQQ QRLIYSGKQM DATA SEQUENCE NDEKTAADYK ILGGSVLHLV LALRGG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 101 M C 0.000 176.288 176.300 -0.020 0.000 0.000 101 M CA 0.000 55.291 55.300 -0.014 0.000 0.000 101 M CB 0.000 32.590 32.600 -0.016 0.000 0.000 102 L N 6.338 127.551 121.223 -0.017 0.000 2.281 102 L HA 0.604 4.944 4.340 0.000 0.000 0.285 102 L C -0.063 176.791 176.870 -0.026 0.000 1.074 102 L CA -0.483 54.345 54.840 -0.021 0.000 0.817 102 L CB 0.752 42.802 42.059 -0.015 0.000 1.168 102 L HN 0.653 nan 8.230 nan 0.000 0.434 103 I N 0.203 120.751 120.570 -0.037 0.000 3.023 103 I HA 0.605 4.775 4.170 0.000 0.000 0.312 103 I C -0.808 175.282 176.117 -0.046 0.000 1.056 103 I CA -1.063 60.208 61.300 -0.048 0.000 1.033 103 I CB 1.999 39.951 38.000 -0.080 0.000 1.233 103 I HN 0.441 nan 8.210 nan 0.000 0.462 104 K N 2.399 122.770 120.400 -0.049 0.000 2.259 104 K HA 0.716 5.036 4.320 0.000 0.000 0.252 104 K C -1.471 175.082 176.600 -0.078 0.000 0.936 104 K CA -0.891 55.363 56.287 -0.055 0.000 0.810 104 K CB 2.741 35.212 32.500 -0.048 0.000 1.143 104 K HN 0.439 nan 8.250 nan 0.000 0.427 105 V N 2.812 122.677 119.914 -0.082 0.000 2.407 105 V HA 0.295 4.415 4.120 0.000 0.000 0.291 105 V C -0.462 175.563 176.094 -0.115 0.000 1.018 105 V CA -0.832 61.410 62.300 -0.097 0.000 0.842 105 V CB 1.366 33.151 31.823 -0.065 0.000 0.996 105 V HN 0.641 nan 8.190 nan 0.000 0.426 106 K N 2.890 123.171 120.400 -0.198 0.000 2.164 106 K HA 0.730 5.050 4.320 0.000 0.000 0.258 106 K C 0.029 176.572 176.600 -0.094 0.000 0.951 106 K CA -0.347 55.828 56.287 -0.186 0.000 0.844 106 K CB 1.787 34.089 32.500 -0.331 0.000 1.099 106 K HN 0.856 nan 8.250 nan 0.000 0.435 107 T N 0.368 114.904 114.554 -0.030 0.000 2.950 107 T HA 0.221 4.571 4.350 0.000 0.000 0.288 107 T C 1.329 176.053 174.700 0.040 0.000 1.035 107 T CA -1.067 61.041 62.100 0.013 0.000 1.028 107 T CB 0.891 69.761 68.868 0.004 0.000 1.109 107 T HN 0.385 nan 8.240 nan 0.000 0.514 108 L N 1.528 122.779 121.223 0.046 0.000 2.043 108 L HA -0.080 4.260 4.340 0.000 0.000 0.212 108 L C 2.711 179.599 176.870 0.030 0.000 1.075 108 L CA 2.771 57.638 54.840 0.044 0.000 0.752 108 L CB -1.501 40.577 42.059 0.032 0.000 0.891 108 L HN 1.082 nan 8.230 nan 0.000 0.432 109 T N -3.780 110.786 114.554 0.020 0.000 3.284 109 T HA 0.241 4.591 4.350 0.000 0.000 0.252 109 T C 1.376 176.083 174.700 0.011 0.000 1.144 109 T CA 0.625 62.733 62.100 0.013 0.000 1.021 109 T CB 0.053 68.926 68.868 0.008 0.000 0.984 109 T HN 0.544 nan 8.240 nan 0.000 0.545 110 G N 0.806 109.615 108.800 0.015 0.000 2.268 110 G HA2 -0.247 3.713 3.960 0.000 0.000 0.240 110 G HA3 -0.247 3.713 3.960 0.000 0.000 0.240 110 G C 0.063 174.962 174.900 -0.001 0.000 1.010 110 G CA -0.159 44.946 45.100 0.010 0.000 0.618 110 G HN 0.623 nan 8.290 nan 0.000 0.516 111 K N 1.380 121.777 120.400 -0.004 0.000 2.401 111 K HA 0.590 4.910 4.320 0.000 0.000 0.278 111 K C 0.244 176.831 176.600 -0.022 0.000 1.018 111 K CA 0.230 56.511 56.287 -0.011 0.000 0.981 111 K CB 1.055 33.550 32.500 -0.009 0.000 0.933 111 K HN 0.524 nan 8.250 nan 0.000 0.477 112 E N 2.812 122.996 120.200 -0.026 0.000 2.293 112 E HA 0.465 4.815 4.350 0.000 0.000 0.270 112 E C -0.972 175.609 176.600 -0.033 0.000 0.879 112 E CA -0.797 55.579 56.400 -0.040 0.000 0.756 112 E CB 1.040 30.714 29.700 -0.044 0.000 1.208 112 E HN 0.570 nan 8.360 nan 0.000 0.428 113 I N -0.537 120.011 120.570 -0.038 0.000 2.957 113 I HA 0.620 4.790 4.170 0.000 0.000 0.310 113 I C -0.643 175.454 176.117 -0.034 0.000 1.063 113 I CA -0.977 60.305 61.300 -0.030 0.000 1.033 113 I CB 2.098 40.082 38.000 -0.027 0.000 1.230 113 I HN 0.433 nan 8.210 nan 0.000 0.447 114 E N 3.244 123.427 120.200 -0.027 0.000 2.166 114 E HA 0.573 4.923 4.350 0.000 0.000 0.275 114 E C -1.405 175.180 176.600 -0.026 0.000 0.941 114 E CA -0.781 55.603 56.400 -0.027 0.000 0.784 114 E CB 1.596 31.284 29.700 -0.021 0.000 1.115 114 E HN 0.432 nan 8.360 nan 0.000 0.399 115 I N 3.060 123.612 120.570 -0.031 0.000 2.545 115 I HA 0.224 4.394 4.170 0.000 0.000 0.292 115 I C -0.752 175.348 176.117 -0.029 0.000 1.040 115 I CA -0.827 60.455 61.300 -0.030 0.000 1.068 115 I CB 1.765 39.744 38.000 -0.036 0.000 1.251 115 I HN 0.567 nan 8.210 nan 0.000 0.424 116 D N 6.614 127.000 120.400 -0.023 0.000 2.329 116 D HA 0.645 5.286 4.640 0.000 0.000 0.232 116 D C -0.487 175.800 176.300 -0.021 0.000 1.088 116 D CA -0.177 53.810 54.000 -0.021 0.000 0.835 116 D CB 0.770 41.561 40.800 -0.015 0.000 1.078 116 D HN 0.473 nan 8.370 nan 0.000 0.495 117 I N -0.584 119.972 120.570 -0.024 0.000 3.322 117 I HA 0.683 4.853 4.170 0.000 0.000 0.313 117 I C -0.756 175.350 176.117 -0.019 0.000 1.129 117 I CA -0.938 60.349 61.300 -0.022 0.000 0.963 117 I CB 2.145 40.127 38.000 -0.030 0.000 1.273 117 I HN 0.009 nan 8.210 nan 0.000 0.473 118 E N 1.264 121.455 120.200 -0.015 0.000 2.277 118 E HA 0.381 4.731 4.350 0.000 0.000 0.266 118 E C -2.258 174.337 176.600 -0.009 0.000 0.901 118 E CA -1.986 54.408 56.400 -0.011 0.000 0.782 118 E CB 1.844 31.539 29.700 -0.007 0.000 1.228 118 E HN 0.372 nan 8.360 nan 0.000 0.424 119 P HA -0.130 nan 4.420 nan 0.000 0.219 119 P C 1.123 178.424 177.300 0.001 0.000 1.146 119 P CA 1.627 64.725 63.100 -0.003 0.000 0.808 119 P CB 0.158 31.858 31.700 -0.001 0.000 0.779 120 T N -5.081 109.473 114.554 -0.000 0.000 3.055 120 T HA -0.011 4.339 4.350 0.000 0.000 0.265 120 T C 0.637 175.339 174.700 0.004 0.000 1.111 120 T CA 0.190 62.290 62.100 0.001 0.000 1.118 120 T CB -0.748 68.119 68.868 -0.001 0.000 0.909 120 T HN -0.036 nan 8.240 nan 0.000 0.501 121 D N 2.420 122.822 120.400 0.003 0.000 2.424 121 D HA 0.213 4.853 4.640 0.000 0.000 0.244 121 D C 0.251 176.561 176.300 0.015 0.000 1.134 121 D CA 0.207 54.210 54.000 0.005 0.000 0.881 121 D CB 0.809 41.607 40.800 -0.002 0.000 1.191 121 D HN 0.371 nan 8.370 nan 0.000 0.445 122 K N 1.011 121.422 120.400 0.018 0.000 2.168 122 K HA 0.141 4.461 4.320 0.000 0.000 0.258 122 K C 1.243 177.863 176.600 0.033 0.000 1.010 122 K CA -0.752 55.555 56.287 0.033 0.000 0.929 122 K CB 1.197 33.713 32.500 0.027 0.000 0.998 122 K HN 0.078 nan 8.250 nan 0.000 0.479 123 V N 1.490 121.437 119.914 0.055 0.000 2.392 123 V HA -0.247 3.873 4.120 0.000 0.000 0.249 123 V C 2.217 178.316 176.094 0.010 0.000 1.059 123 V CA 2.043 64.362 62.300 0.031 0.000 1.051 123 V CB -0.584 31.268 31.823 0.048 0.000 0.658 123 V HN 0.789 nan 8.190 nan 0.000 0.455 124 E N 0.614 120.824 120.200 0.018 0.000 2.160 124 E HA -0.253 4.097 4.350 0.000 0.000 0.195 124 E C 2.175 178.776 176.600 0.002 0.000 0.991 124 E CA 1.392 57.797 56.400 0.009 0.000 0.810 124 E CB -0.243 29.465 29.700 0.013 0.000 0.742 124 E HN 0.461 nan 8.360 nan 0.000 0.466 125 R N 0.225 120.726 120.500 0.003 0.000 2.092 125 R HA 0.044 4.384 4.340 0.000 0.000 0.231 125 R C 2.148 178.443 176.300 -0.009 0.000 1.119 125 R CA 1.484 57.583 56.100 -0.002 0.000 0.970 125 R CB -0.510 29.790 30.300 -0.001 0.000 0.864 125 R HN 0.319 nan 8.270 nan 0.000 0.440 126 I N 0.497 121.059 120.570 -0.014 0.000 2.226 126 I HA -0.279 3.891 4.170 0.000 0.000 0.245 126 I C 2.029 178.132 176.117 -0.023 0.000 1.100 126 I CA 1.520 62.805 61.300 -0.025 0.000 1.374 126 I CB -0.288 37.688 38.000 -0.040 0.000 1.057 126 I HN 0.174 nan 8.210 nan 0.000 0.413 127 K N 0.458 120.847 120.400 -0.018 0.000 2.097 127 K HA -0.155 4.165 4.320 0.000 0.000 0.206 127 K C 2.044 178.637 176.600 -0.012 0.000 1.049 127 K CA 1.023 57.301 56.287 -0.015 0.000 0.933 127 K CB -0.065 32.429 32.500 -0.011 0.000 0.717 127 K HN 0.267 nan 8.250 nan 0.000 0.442 128 E N 0.593 120.787 120.200 -0.009 0.000 2.106 128 E HA -0.138 4.212 4.350 0.000 0.000 0.192 128 E C 2.030 178.624 176.600 -0.010 0.000 0.984 128 E CA 0.870 57.266 56.400 -0.008 0.000 0.806 128 E CB 0.036 29.733 29.700 -0.005 0.000 0.750 128 E HN 0.184 nan 8.360 nan 0.000 0.458 129 R N 0.533 121.025 120.500 -0.013 0.000 2.096 129 R HA -0.054 4.286 4.340 0.000 0.000 0.235 129 R C 2.471 178.762 176.300 -0.016 0.000 1.127 129 R CA 0.539 56.630 56.100 -0.015 0.000 0.968 129 R CB -1.051 29.239 30.300 -0.018 0.000 0.861 129 R HN 0.099 nan 8.270 nan 0.000 0.440 130 V N 1.274 121.178 119.914 -0.017 0.000 2.343 130 V HA -0.213 3.907 4.120 0.000 0.000 0.247 130 V C 2.465 178.551 176.094 -0.013 0.000 1.051 130 V CA 1.832 64.122 62.300 -0.017 0.000 1.036 130 V CB -0.465 31.347 31.823 -0.019 0.000 0.654 130 V HN 0.392 nan 8.190 nan 0.000 0.451 131 E N 0.159 120.352 120.200 -0.010 0.000 2.077 131 E HA -0.266 4.084 4.350 0.000 0.000 0.193 131 E C 2.165 178.760 176.600 -0.007 0.000 0.989 131 E CA 1.580 57.976 56.400 -0.008 0.000 0.800 131 E CB -0.054 29.642 29.700 -0.006 0.000 0.746 131 E HN 0.714 nan 8.360 nan 0.000 0.452 132 E N 0.081 120.276 120.200 -0.008 0.000 2.153 132 E HA -0.166 4.184 4.350 0.000 0.000 0.194 132 E C 2.014 178.609 176.600 -0.008 0.000 0.988 132 E CA 0.921 57.316 56.400 -0.007 0.000 0.811 132 E CB 0.091 29.786 29.700 -0.008 0.000 0.746 132 E HN 0.125 nan 8.360 nan 0.000 0.466 133 K N -0.120 120.274 120.400 -0.010 0.000 2.211 133 K HA -0.011 4.309 4.320 0.000 0.000 0.201 133 K C 1.323 177.918 176.600 -0.009 0.000 1.052 133 K CA 0.659 56.940 56.287 -0.010 0.000 0.973 133 K CB 0.533 33.026 32.500 -0.013 0.000 0.766 133 K HN -0.058 nan 8.250 nan 0.000 0.466 134 E N -1.265 118.929 120.200 -0.009 0.000 2.572 134 E HA 0.112 4.462 4.350 0.000 0.000 0.220 134 E C 0.711 177.308 176.600 -0.006 0.000 0.945 134 E CA 0.479 56.875 56.400 -0.008 0.000 1.070 134 E CB 1.505 31.200 29.700 -0.009 0.000 1.090 134 E HN 0.346 nan 8.360 nan 0.000 0.506 135 G N 1.986 110.782 108.800 -0.006 0.000 2.148 135 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 135 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 135 G C 0.202 175.099 174.900 -0.004 0.000 0.981 135 G CA 0.171 45.268 45.100 -0.004 0.000 0.670 135 G HN 0.161 nan 8.290 nan 0.000 0.528 136 I N 2.300 122.868 120.570 -0.004 0.000 2.312 136 I HA 0.302 4.473 4.170 0.000 0.000 0.291 136 I C -1.637 174.478 176.117 -0.004 0.000 1.031 136 I CA -3.407 57.891 61.300 -0.004 0.000 1.293 136 I CB 0.474 38.471 38.000 -0.004 0.000 1.403 136 I HN -0.063 nan 8.210 nan 0.000 0.484 137 P HA 0.172 nan 4.420 nan 0.000 0.271 137 P C -2.238 175.060 177.300 -0.002 0.000 1.216 137 P CA -1.328 61.771 63.100 -0.002 0.000 0.776 137 P CB 0.353 32.052 31.700 -0.001 0.000 0.881 138 P HA -0.211 nan 4.420 nan 0.000 0.217 138 P C 1.521 178.821 177.300 -0.000 0.000 1.151 138 P CA 1.816 64.915 63.100 -0.002 0.000 0.849 138 P CB -0.129 31.571 31.700 -0.001 0.000 0.787 139 Q N -1.144 118.657 119.800 0.001 0.000 2.234 139 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 139 Q C 1.826 177.827 176.000 0.002 0.000 0.980 139 Q CA 1.314 57.118 55.803 0.002 0.000 0.869 139 Q CB -0.626 28.113 28.738 0.003 0.000 0.912 139 Q HN 0.268 nan 8.270 nan 0.000 0.436 140 Q N -0.353 119.447 119.800 0.001 0.000 2.319 140 Q HA 0.142 4.483 4.340 0.000 0.000 0.202 140 Q C -0.480 175.521 176.000 0.001 0.000 0.896 140 Q CA 0.286 56.090 55.803 0.001 0.000 0.942 140 Q CB 0.748 29.487 28.738 0.001 0.000 1.083 140 Q HN 0.389 nan 8.270 nan 0.000 0.510 141 Q N 0.239 120.039 119.800 -0.000 0.000 2.256 141 Q HA 0.455 4.796 4.340 0.000 0.000 0.257 141 Q C -0.604 175.395 176.000 -0.002 0.000 0.936 141 Q CA -0.513 55.289 55.803 -0.002 0.000 0.903 141 Q CB 2.080 30.815 28.738 -0.005 0.000 1.263 141 Q HN -0.048 nan 8.270 nan 0.000 0.440 142 R N 3.127 123.627 120.500 -0.000 0.000 2.409 142 R HA 0.444 4.784 4.340 0.000 0.000 0.313 142 R C -1.537 174.762 176.300 -0.001 0.000 0.953 142 R CA -0.388 55.711 56.100 -0.002 0.000 0.849 142 R CB 0.743 31.044 30.300 0.003 0.000 1.171 142 R HN 0.603 nan 8.270 nan 0.000 0.458 143 L N 6.187 127.400 121.223 -0.017 0.000 2.307 143 L HA 0.547 4.887 4.340 0.000 0.000 0.284 143 L C -0.411 176.444 176.870 -0.025 0.000 1.023 143 L CA -0.815 54.012 54.840 -0.021 0.000 0.810 143 L CB 1.792 43.818 42.059 -0.054 0.000 1.231 143 L HN 0.580 nan 8.230 nan 0.000 0.423 144 I N 2.945 123.534 120.570 0.033 0.000 2.545 144 I HA 0.373 4.543 4.170 0.000 0.000 0.292 144 I C -1.380 174.829 176.117 0.154 0.000 1.040 144 I CA -0.697 60.631 61.300 0.046 0.000 1.068 144 I CB 2.184 40.208 38.000 0.040 0.000 1.251 144 I HN 0.383 nan 8.210 nan 0.000 0.424 145 Y N 4.364 124.627 120.300 -0.063 0.000 2.386 145 Y HA 0.306 4.856 4.550 -0.000 0.000 0.334 145 Y C 0.431 176.331 175.900 0.000 0.000 1.002 145 Y CA -1.134 56.955 58.100 -0.019 0.000 1.068 145 Y CB 1.911 40.328 38.460 -0.071 0.000 1.203 145 Y HN 0.643 nan 8.280 nan 0.000 0.443 146 S N 3.733 119.144 115.700 -0.481 0.000 3.614 146 S HA -0.176 4.294 4.470 0.000 0.000 0.360 146 S C 1.075 175.573 174.600 -0.170 0.000 1.023 146 S CA 1.545 59.510 58.200 -0.393 0.000 1.114 146 S CB -1.748 61.153 63.200 -0.499 0.000 0.907 146 S HN 2.156 nan 8.310 nan 0.000 0.470 147 G N 0.024 108.750 108.800 -0.124 0.000 2.155 147 G HA2 -0.336 3.624 3.960 0.000 0.000 0.257 147 G HA3 -0.336 3.624 3.960 0.000 0.000 0.257 147 G C -0.214 174.663 174.900 -0.039 0.000 0.983 147 G CA 0.907 45.958 45.100 -0.081 0.000 0.676 147 G HN 0.813 nan 8.290 nan 0.000 0.528 148 K N 0.261 120.650 120.400 -0.019 0.000 2.345 148 K HA 0.482 4.802 4.320 0.000 0.000 0.255 148 K C 0.208 176.803 176.600 -0.009 0.000 0.934 148 K CA -0.745 55.552 56.287 0.017 0.000 0.801 148 K CB 1.021 33.571 32.500 0.083 0.000 1.137 148 K HN 0.202 nan 8.250 nan 0.000 0.424 149 Q N 4.617 124.416 119.800 -0.002 0.000 2.297 149 Q HA 0.101 4.441 4.340 0.000 0.000 0.267 149 Q C -0.774 175.190 176.000 -0.062 0.000 1.006 149 Q CA 0.049 55.837 55.803 -0.024 0.000 0.896 149 Q CB 0.634 29.373 28.738 0.001 0.000 1.186 149 Q HN 0.545 nan 8.270 nan 0.000 0.392 150 M N 3.813 123.309 119.600 -0.173 0.000 2.185 150 M HA 0.153 4.633 4.480 0.000 0.000 0.357 150 M C 0.134 176.405 176.300 -0.048 0.000 1.260 150 M CA -0.273 54.830 55.300 -0.329 0.000 1.124 150 M CB 0.691 32.977 32.600 -0.523 0.000 1.600 150 M HN 0.521 nan 8.290 nan 0.000 0.467 151 N N 2.358 121.149 118.700 0.152 0.000 2.458 151 N HA 0.015 4.755 4.740 0.000 0.000 0.270 151 N C -0.029 175.561 175.510 0.133 0.000 1.102 151 N CA -0.009 53.135 53.050 0.157 0.000 0.967 151 N CB 0.910 39.519 38.487 0.203 0.000 1.078 151 N HN 0.605 nan 8.380 nan 0.000 0.471 152 D N 2.739 123.182 120.400 0.072 0.000 2.182 152 D HA -0.160 4.480 4.640 0.000 0.000 0.201 152 D C 0.660 176.996 176.300 0.060 0.000 0.986 152 D CA 1.439 55.471 54.000 0.053 0.000 0.847 152 D CB 0.319 41.138 40.800 0.031 0.000 0.942 152 D HN 0.719 nan 8.370 nan 0.000 0.467 153 E N 0.040 120.278 120.200 0.063 0.000 2.478 153 E HA 0.040 4.390 4.350 0.000 0.000 0.194 153 E C 0.541 177.173 176.600 0.053 0.000 1.045 153 E CA 0.222 56.651 56.400 0.048 0.000 0.868 153 E CB 0.501 30.221 29.700 0.034 0.000 0.885 153 E HN 0.234 nan 8.360 nan 0.000 0.505 154 K N 1.125 121.581 120.400 0.093 0.000 2.098 154 K HA 0.199 4.520 4.320 0.000 0.000 0.244 154 K C 0.405 177.068 176.600 0.106 0.000 1.014 154 K CA -0.195 56.135 56.287 0.073 0.000 0.917 154 K CB 1.198 33.728 32.500 0.051 0.000 1.072 154 K HN -0.036 nan 8.250 nan 0.000 0.477 155 T N -2.814 111.776 114.554 0.060 0.000 2.948 155 T HA 0.405 4.755 4.350 0.000 0.000 0.285 155 T C 1.129 175.906 174.700 0.129 0.000 1.019 155 T CA -0.505 61.639 62.100 0.073 0.000 1.013 155 T CB 1.589 70.471 68.868 0.024 0.000 1.117 155 T HN 0.502 nan 8.240 nan 0.000 0.533 156 A N 0.696 123.566 122.820 0.085 0.000 1.902 156 A HA 0.183 4.503 4.320 0.000 0.000 0.217 156 A C 2.605 180.227 177.584 0.063 0.000 1.181 156 A CA 1.944 54.023 52.037 0.068 0.000 0.623 156 A CB -1.590 17.410 19.000 0.001 0.000 0.818 156 A HN 1.279 nan 8.150 nan 0.000 0.443 157 A N 0.059 122.897 122.820 0.030 0.000 1.940 157 A HA -0.213 4.107 4.320 0.000 0.000 0.219 157 A C 1.758 179.341 177.584 -0.001 0.000 1.176 157 A CA 1.915 53.960 52.037 0.013 0.000 0.631 157 A CB -0.616 18.384 19.000 0.000 0.000 0.814 157 A HN 0.475 nan 8.150 nan 0.000 0.446 158 D N -1.309 119.065 120.400 -0.044 0.000 2.149 158 D HA -0.150 4.490 4.640 0.000 0.000 0.198 158 D C 1.064 177.229 176.300 -0.225 0.000 0.990 158 D CA 1.388 55.282 54.000 -0.175 0.000 0.839 158 D CB -0.298 40.315 40.800 -0.311 0.000 0.948 158 D HN 0.655 nan 8.370 nan 0.000 0.460 159 Y N -0.099 120.225 120.300 0.040 0.000 2.457 159 Y HA 0.184 4.734 4.550 0.000 0.000 0.263 159 Y C 0.523 176.502 175.900 0.132 0.000 1.164 159 Y CA -0.153 58.005 58.100 0.096 0.000 1.274 159 Y CB 0.171 38.692 38.460 0.101 0.000 1.097 159 Y HN -0.230 nan 8.280 nan 0.000 0.523 160 K N 0.502 121.004 120.400 0.170 0.000 3.096 160 K HA -0.207 4.113 4.320 0.000 0.000 0.266 160 K C -0.750 175.916 176.600 0.110 0.000 1.043 160 K CA 0.336 56.705 56.287 0.136 0.000 0.758 160 K CB -1.768 30.826 32.500 0.157 0.000 1.260 160 K HN 0.334 nan 8.250 nan 0.000 0.481 161 I N 2.286 122.844 120.570 -0.019 0.000 2.294 161 I HA 0.148 4.318 4.170 0.000 0.000 0.295 161 I C 0.503 176.558 176.117 -0.103 0.000 1.098 161 I CA -0.182 60.978 61.300 -0.233 0.000 1.277 161 I CB 0.201 38.000 38.000 -0.336 0.000 1.434 161 I HN 0.109 nan 8.210 nan 0.000 0.498 162 L N 4.502 125.691 121.223 -0.057 0.000 2.211 162 L HA 0.664 5.005 4.340 0.000 0.000 0.259 162 L C 0.905 177.762 176.870 -0.021 0.000 1.031 162 L CA -1.131 53.696 54.840 -0.022 0.000 0.877 162 L CB 0.800 42.866 42.059 0.012 0.000 1.457 162 L HN 0.495 nan 8.230 nan 0.000 0.466 163 G N -0.719 108.076 108.800 -0.009 0.000 2.224 163 G HA2 0.322 4.282 3.960 0.000 0.000 0.239 163 G HA3 0.322 4.282 3.960 0.000 0.000 0.239 163 G C 0.907 175.811 174.900 0.007 0.000 1.240 163 G CA 0.626 45.723 45.100 -0.006 0.000 0.896 163 G HN 1.106 nan 8.290 nan 0.000 0.496 164 G N 1.320 110.122 108.800 0.003 0.000 2.195 164 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 164 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 164 G C 0.773 175.695 174.900 0.038 0.000 0.984 164 G CA 0.456 45.566 45.100 0.018 0.000 0.633 164 G HN 1.145 nan 8.290 nan 0.000 0.525 165 S N -0.343 115.373 115.700 0.028 0.000 2.562 165 S HA 0.480 4.950 4.470 0.000 0.000 0.281 165 S C 0.407 175.039 174.600 0.054 0.000 1.333 165 S CA 0.047 58.290 58.200 0.071 0.000 1.052 165 S CB 1.909 65.043 63.200 -0.110 0.000 0.884 165 S HN 0.758 nan 8.310 nan 0.000 0.506 166 V N 5.045 125.065 119.914 0.177 0.000 2.378 166 V HA 0.386 4.506 4.120 0.000 0.000 0.288 166 V C -0.166 176.023 176.094 0.158 0.000 1.016 166 V CA -0.543 61.806 62.300 0.082 0.000 0.840 166 V CB 0.826 32.677 31.823 0.047 0.000 0.994 166 V HN 0.672 nan 8.190 nan 0.000 0.431 167 L N 4.244 125.474 121.223 0.011 0.000 2.344 167 L HA 0.631 4.971 4.340 0.000 0.000 0.272 167 L C -0.610 176.209 176.870 -0.085 0.000 1.035 167 L CA -0.818 54.062 54.840 0.067 0.000 0.807 167 L CB 1.337 43.377 42.059 -0.032 0.000 1.237 167 L HN 0.602 nan 8.230 nan 0.000 0.442 168 H N 1.551 120.649 119.070 0.047 0.000 2.481 168 H HA 0.489 5.045 4.556 -0.000 0.000 0.333 168 H C -0.870 174.460 175.328 0.003 0.000 1.066 168 H CA -0.466 55.595 56.048 0.021 0.000 1.209 168 H CB 1.868 31.641 29.762 0.019 0.000 1.445 168 H HN 0.264 nan 8.280 nan 0.000 0.488 169 L N 5.229 126.491 121.223 0.066 0.000 2.307 169 L HA 0.639 4.980 4.340 0.000 0.000 0.284 169 L C -0.987 175.908 176.870 0.042 0.000 1.023 169 L CA -0.746 54.115 54.840 0.035 0.000 0.810 169 L CB 0.981 43.040 42.059 0.001 0.000 1.231 169 L HN 0.522 nan 8.230 nan 0.000 0.423 170 V N 2.807 122.740 119.914 0.032 0.000 2.971 170 V HA 0.558 4.678 4.120 0.000 0.000 0.309 170 V C -0.373 175.729 176.094 0.013 0.000 1.130 170 V CA -1.040 61.275 62.300 0.025 0.000 0.964 170 V CB 1.607 33.446 31.823 0.026 0.000 1.029 170 V HN 0.734 nan 8.190 nan 0.000 0.427 171 L N 2.996 124.225 121.223 0.010 0.000 2.426 171 L HA 0.710 5.050 4.340 0.000 0.000 0.271 171 L C 0.586 177.460 176.870 0.006 0.000 1.169 171 L CA 0.319 55.162 54.840 0.006 0.000 0.836 171 L CB 1.300 43.362 42.059 0.005 0.000 1.112 171 L HN 1.063 nan 8.230 nan 0.000 0.465 172 A N 5.010 127.832 122.820 0.004 0.000 2.768 172 A HA 0.445 4.765 4.320 0.000 0.000 0.299 172 A C -0.598 176.988 177.584 0.003 0.000 1.171 172 A CA -0.616 51.424 52.037 0.004 0.000 0.759 172 A CB 0.370 19.372 19.000 0.004 0.000 1.267 172 A HN 0.606 nan 8.150 nan 0.000 0.421 173 L N 2.352 123.577 121.223 0.003 0.000 2.615 173 L HA 0.128 4.468 4.340 0.000 0.000 0.271 173 L C 1.218 178.090 176.870 0.003 0.000 1.183 173 L CA 0.045 54.887 54.840 0.003 0.000 0.933 173 L CB 0.061 42.122 42.059 0.003 0.000 1.199 173 L HN 0.765 nan 8.230 nan 0.000 0.487 174 R N 3.440 123.942 120.500 0.003 0.000 2.458 174 R HA 0.175 4.515 4.340 0.000 0.000 0.303 174 R C 1.046 177.348 176.300 0.004 0.000 1.013 174 R CA 0.954 57.056 56.100 0.004 0.000 1.026 174 R CB 0.168 30.470 30.300 0.004 0.000 0.948 174 R HN 0.931 nan 8.270 nan 0.000 0.417 175 G N 2.537 111.340 108.800 0.004 0.000 2.157 175 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 175 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 175 G C 0.252 175.154 174.900 0.003 0.000 0.979 175 G CA -0.115 44.987 45.100 0.004 0.000 0.650 175 G HN 0.950 nan 8.290 nan 0.000 0.529 176 G N 0.000 108.802 108.800 0.003 0.000 5.446 176 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 176 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 176 G CA 0.000 45.102 45.100 0.003 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925