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 1r4n_1_J 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 0.000 176.285 176.300 -0.025 0.000 0.000 101 M CA 0.000 55.288 55.300 -0.020 0.000 0.000 101 M CB 0.000 32.586 32.600 -0.024 0.000 0.000 102 L N 6.335 127.542 121.223 -0.026 0.000 2.337 102 L HA 0.645 4.985 4.340 0.000 0.000 0.269 102 L C -1.169 175.678 176.870 -0.038 0.000 1.018 102 L CA -0.377 54.446 54.840 -0.029 0.000 0.876 102 L CB 0.913 42.959 42.059 -0.021 0.000 1.236 102 L HN 0.601 nan 8.230 nan 0.000 0.436 103 I N 1.043 121.582 120.570 -0.052 0.000 2.707 103 I HA 0.630 4.800 4.170 0.000 0.000 0.309 103 I C -0.564 175.513 176.117 -0.067 0.000 1.001 103 I CA -0.712 60.546 61.300 -0.070 0.000 1.129 103 I CB 1.329 39.264 38.000 -0.108 0.000 1.308 103 I HN 0.365 nan 8.210 nan 0.000 0.466 104 K N 2.892 123.247 120.400 -0.075 0.000 2.323 104 K HA 0.645 4.965 4.320 0.000 0.000 0.259 104 K C -1.357 175.176 176.600 -0.112 0.000 0.947 104 K CA -0.945 55.296 56.287 -0.077 0.000 0.819 104 K CB 2.546 35.008 32.500 -0.063 0.000 1.109 104 K HN 0.520 nan 8.250 nan 0.000 0.429 105 V N 4.356 124.206 119.914 -0.106 0.000 2.266 105 V HA 0.167 4.287 4.120 0.000 0.000 0.271 105 V C -0.511 175.509 176.094 -0.123 0.000 1.032 105 V CA -0.720 61.504 62.300 -0.127 0.000 0.806 105 V CB 0.431 32.200 31.823 -0.091 0.000 1.052 105 V HN 0.650 nan 8.190 nan 0.000 0.449 106 K N 4.152 124.436 120.400 -0.195 0.000 2.430 106 K HA 0.066 4.386 4.320 0.000 0.000 0.280 106 K C 0.775 177.347 176.600 -0.046 0.000 1.063 106 K CA 0.530 56.740 56.287 -0.128 0.000 1.071 106 K CB 0.421 32.808 32.500 -0.189 0.000 0.899 106 K HN 0.862 nan 8.250 nan 0.000 0.473 107 T N 2.407 116.952 114.554 -0.015 0.000 2.652 107 T HA -0.031 4.319 4.350 0.000 0.000 0.345 107 T C 0.924 175.643 174.700 0.032 0.000 1.051 107 T CA -0.378 61.724 62.100 0.005 0.000 1.021 107 T CB 0.310 69.179 68.868 0.001 0.000 1.141 107 T HN 0.491 nan 8.240 nan 0.000 0.518 108 L N 1.724 122.963 121.223 0.026 0.000 2.645 108 L HA 0.318 4.658 4.340 0.000 0.000 0.234 108 L C 1.487 178.372 176.870 0.026 0.000 1.165 108 L CA 1.312 56.171 54.840 0.031 0.000 0.944 108 L CB -0.690 41.382 42.059 0.021 0.000 1.149 108 L HN 0.920 nan 8.230 nan 0.000 0.446 109 T N -5.355 109.214 114.554 0.025 0.000 3.399 109 T HA 0.336 4.686 4.350 0.000 0.000 0.305 109 T C 1.084 175.798 174.700 0.024 0.000 0.983 109 T CA 0.068 62.180 62.100 0.020 0.000 0.967 109 T CB -0.060 68.816 68.868 0.012 0.000 1.186 109 T HN 0.309 nan 8.240 nan 0.000 0.504 110 G N 2.347 111.169 108.800 0.036 0.000 2.258 110 G HA2 -0.380 3.580 3.960 0.000 0.000 0.274 110 G HA3 -0.380 3.580 3.960 0.000 0.000 0.274 110 G C 0.750 175.662 174.900 0.021 0.000 1.021 110 G CA 0.966 46.090 45.100 0.041 0.000 0.798 110 G HN 0.716 nan 8.290 nan 0.000 0.507 111 K N 0.314 120.721 120.400 0.010 0.000 2.026 111 K HA -0.026 4.294 4.320 0.000 0.000 0.208 111 K C 0.940 177.536 176.600 -0.006 0.000 1.048 111 K CA 1.222 57.510 56.287 0.002 0.000 0.929 111 K CB -0.059 32.440 32.500 -0.002 0.000 0.713 111 K HN 0.581 nan 8.250 nan 0.000 0.439 112 E N 0.688 120.878 120.200 -0.017 0.000 5.777 112 E HA -0.150 4.200 4.350 0.000 0.000 0.177 112 E C -0.878 175.703 176.600 -0.031 0.000 1.390 112 E CA 0.309 56.689 56.400 -0.034 0.000 1.310 112 E CB -1.079 28.603 29.700 -0.029 0.000 0.995 112 E HN 0.456 nan 8.360 nan 0.000 0.328 113 I N 0.395 120.943 120.570 -0.037 0.000 2.577 113 I HA 0.589 4.759 4.170 0.000 0.000 0.305 113 I C 0.304 176.398 176.117 -0.039 0.000 0.986 113 I CA -0.905 60.376 61.300 -0.032 0.000 1.189 113 I CB 1.588 39.572 38.000 -0.028 0.000 1.355 113 I HN 0.336 nan 8.210 nan 0.000 0.476 114 E N 4.471 124.653 120.200 -0.032 0.000 2.204 114 E HA 0.687 5.037 4.350 0.000 0.000 0.276 114 E C -1.255 175.325 176.600 -0.032 0.000 0.974 114 E CA -0.724 55.656 56.400 -0.033 0.000 0.815 114 E CB 1.755 31.440 29.700 -0.025 0.000 1.119 114 E HN 0.584 nan 8.360 nan 0.000 0.393 115 I N 2.068 122.616 120.570 -0.038 0.000 2.865 115 I HA 0.277 4.447 4.170 0.000 0.000 0.302 115 I C -1.002 175.096 176.117 -0.033 0.000 1.140 115 I CA -1.084 60.195 61.300 -0.035 0.000 1.021 115 I CB 2.182 40.158 38.000 -0.041 0.000 1.233 115 I HN 0.346 nan 8.210 nan 0.000 0.427 116 D N 6.169 126.553 120.400 -0.027 0.000 2.373 116 D HA 0.581 5.221 4.640 0.000 0.000 0.227 116 D C -0.570 175.715 176.300 -0.025 0.000 1.091 116 D CA 0.140 54.126 54.000 -0.024 0.000 0.840 116 D CB 1.808 42.597 40.800 -0.018 0.000 1.060 116 D HN 0.279 nan 8.370 nan 0.000 0.502 117 I N 1.478 122.031 120.570 -0.029 0.000 2.569 117 I HA 0.127 4.297 4.170 0.000 0.000 0.290 117 I C -0.061 176.042 176.117 -0.024 0.000 1.088 117 I CA -0.866 60.417 61.300 -0.028 0.000 1.047 117 I CB 2.610 40.587 38.000 -0.038 0.000 1.237 117 I HN -0.062 nan 8.210 nan 0.000 0.421 118 E N 6.098 126.288 120.200 -0.017 0.000 2.216 118 E HA 0.274 4.625 4.350 0.000 0.000 0.279 118 E C -2.220 174.373 176.600 -0.011 0.000 0.997 118 E CA -1.948 54.444 56.400 -0.013 0.000 0.817 118 E CB 1.235 30.930 29.700 -0.009 0.000 1.096 118 E HN 0.216 nan 8.360 nan 0.000 0.393 119 P HA -0.059 nan 4.420 nan 0.000 0.261 119 P C 0.435 177.735 177.300 -0.001 0.000 1.463 119 P CA 1.054 64.151 63.100 -0.005 0.000 0.834 119 P CB -0.090 31.608 31.700 -0.004 0.000 1.715 120 T N -3.293 111.261 114.554 -0.000 0.000 3.207 120 T HA 0.047 4.397 4.350 0.000 0.000 0.277 120 T C -0.195 174.507 174.700 0.004 0.000 0.865 120 T CA -0.195 61.906 62.100 0.002 0.000 0.857 120 T CB -0.218 68.649 68.868 -0.001 0.000 1.240 120 T HN -0.080 nan 8.240 nan 0.000 0.618 121 D N 3.296 123.698 120.400 0.003 0.000 2.371 121 D HA 0.235 4.875 4.640 0.000 0.000 0.256 121 D C 0.228 176.537 176.300 0.015 0.000 1.193 121 D CA 0.275 54.278 54.000 0.004 0.000 0.881 121 D CB 0.809 41.607 40.800 -0.003 0.000 1.143 121 D HN 0.314 nan 8.370 nan 0.000 0.473 122 K N 1.239 121.649 120.400 0.017 0.000 2.440 122 K HA -0.009 4.311 4.320 0.000 0.000 0.270 122 K C 1.059 177.680 176.600 0.036 0.000 0.980 122 K CA -0.439 55.866 56.287 0.031 0.000 0.953 122 K CB 0.759 33.273 32.500 0.025 0.000 0.925 122 K HN 0.174 nan 8.250 nan 0.000 0.497 123 V N 2.103 122.055 119.914 0.064 0.000 2.282 123 V HA -0.302 3.818 4.120 0.000 0.000 0.249 123 V C 2.335 178.441 176.094 0.019 0.000 1.057 123 V CA 2.202 64.532 62.300 0.050 0.000 1.032 123 V CB -0.637 31.239 31.823 0.087 0.000 0.645 123 V HN 0.913 nan 8.190 nan 0.000 0.447 124 E N 0.028 120.243 120.200 0.026 0.000 2.169 124 E HA -0.336 4.014 4.350 0.000 0.000 0.202 124 E C 2.422 179.025 176.600 0.005 0.000 1.016 124 E CA 2.009 58.418 56.400 0.014 0.000 0.817 124 E CB -0.136 29.574 29.700 0.017 0.000 0.736 124 E HN 0.515 nan 8.360 nan 0.000 0.462 125 R N 0.004 120.506 120.500 0.004 0.000 2.093 125 R HA -0.023 4.317 4.340 0.000 0.000 0.224 125 R C 2.492 178.787 176.300 -0.009 0.000 1.101 125 R CA 0.991 57.090 56.100 -0.002 0.000 0.979 125 R CB -0.119 30.180 30.300 -0.001 0.000 0.877 125 R HN 0.266 nan 8.270 nan 0.000 0.441 126 I N 1.008 121.571 120.570 -0.012 0.000 2.315 126 I HA -0.329 3.841 4.170 0.000 0.000 0.251 126 I C 2.002 178.102 176.117 -0.027 0.000 1.125 126 I CA 1.517 62.802 61.300 -0.026 0.000 1.392 126 I CB -0.227 37.750 38.000 -0.038 0.000 1.065 126 I HN 0.167 nan 8.210 nan 0.000 0.424 127 K N 0.748 121.136 120.400 -0.020 0.000 2.031 127 K HA -0.130 4.190 4.320 0.000 0.000 0.205 127 K C 1.996 178.587 176.600 -0.014 0.000 1.049 127 K CA 1.162 57.439 56.287 -0.018 0.000 0.939 127 K CB -0.134 32.359 32.500 -0.012 0.000 0.717 127 K HN 0.337 nan 8.250 nan 0.000 0.438 128 E N 0.508 120.701 120.200 -0.010 0.000 2.160 128 E HA -0.174 4.176 4.350 0.000 0.000 0.195 128 E C 2.039 178.632 176.600 -0.011 0.000 0.991 128 E CA 0.798 57.193 56.400 -0.009 0.000 0.810 128 E CB 0.087 29.784 29.700 -0.006 0.000 0.742 128 E HN 0.154 nan 8.360 nan 0.000 0.466 129 R N 0.390 120.881 120.500 -0.015 0.000 2.081 129 R HA -0.088 4.252 4.340 0.000 0.000 0.235 129 R C 2.386 178.674 176.300 -0.019 0.000 1.131 129 R CA 0.718 56.807 56.100 -0.018 0.000 0.960 129 R CB -0.967 29.320 30.300 -0.022 0.000 0.856 129 R HN 0.139 nan 8.270 nan 0.000 0.436 130 V N 1.317 121.219 119.914 -0.021 0.000 2.307 130 V HA -0.202 3.918 4.120 0.000 0.000 0.245 130 V C 2.479 178.564 176.094 -0.015 0.000 1.045 130 V CA 1.902 64.189 62.300 -0.021 0.000 1.024 130 V CB -0.517 31.292 31.823 -0.023 0.000 0.651 130 V HN 0.388 nan 8.190 nan 0.000 0.449 131 E N 0.133 120.325 120.200 -0.012 0.000 2.160 131 E HA -0.309 4.041 4.350 0.000 0.000 0.195 131 E C 2.199 178.794 176.600 -0.008 0.000 0.991 131 E CA 1.687 58.081 56.400 -0.009 0.000 0.810 131 E CB -0.063 29.633 29.700 -0.007 0.000 0.742 131 E HN 0.737 nan 8.360 nan 0.000 0.466 132 E N 0.363 120.557 120.200 -0.009 0.000 2.051 132 E HA -0.195 4.155 4.350 0.000 0.000 0.192 132 E C 1.915 178.509 176.600 -0.009 0.000 0.991 132 E CA 1.222 57.617 56.400 -0.009 0.000 0.799 132 E CB 0.153 29.847 29.700 -0.009 0.000 0.748 132 E HN 0.123 nan 8.360 nan 0.000 0.449 133 K N -0.535 119.859 120.400 -0.011 0.000 2.243 133 K HA -0.026 4.294 4.320 0.000 0.000 0.201 133 K C 1.583 178.178 176.600 -0.009 0.000 1.051 133 K CA 0.701 56.981 56.287 -0.011 0.000 0.970 133 K CB 0.339 32.831 32.500 -0.014 0.000 0.755 133 K HN 0.045 nan 8.250 nan 0.000 0.465 134 E N -0.960 119.234 120.200 -0.009 0.000 2.465 134 E HA 0.069 4.419 4.350 0.000 0.000 0.209 134 E C 0.709 177.305 176.600 -0.006 0.000 0.951 134 E CA 0.411 56.806 56.400 -0.008 0.000 0.997 134 E CB 1.306 31.001 29.700 -0.009 0.000 1.025 134 E HN 0.364 nan 8.360 nan 0.000 0.500 135 G N 2.244 111.040 108.800 -0.006 0.000 2.160 135 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 135 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 135 G C 0.223 175.120 174.900 -0.004 0.000 1.022 135 G CA 0.207 45.305 45.100 -0.004 0.000 0.741 135 G HN 0.233 nan 8.290 nan 0.000 0.508 136 I N 1.515 122.083 120.570 -0.004 0.000 2.287 136 I HA 0.212 4.382 4.170 0.000 0.000 0.290 136 I C -1.897 174.217 176.117 -0.004 0.000 1.069 136 I CA -2.253 59.045 61.300 -0.004 0.000 1.237 136 I CB 1.163 39.160 38.000 -0.005 0.000 1.418 136 I HN -0.137 nan 8.210 nan 0.000 0.481 137 P HA -0.052 nan 4.420 nan 0.000 0.259 137 P C -1.991 175.308 177.300 -0.002 0.000 1.163 137 P CA -0.571 62.528 63.100 -0.002 0.000 0.760 137 P CB 0.087 31.786 31.700 -0.001 0.000 0.762 138 P HA -0.213 nan 4.420 nan 0.000 0.218 138 P C 1.364 178.664 177.300 -0.000 0.000 1.148 138 P CA 1.532 64.631 63.100 -0.002 0.000 0.822 138 P CB -0.199 31.500 31.700 -0.002 0.000 0.784 139 Q N -0.022 119.778 119.800 0.001 0.000 2.096 139 Q HA -0.234 4.106 4.340 0.000 0.000 0.208 139 Q C 1.542 177.543 176.000 0.002 0.000 0.993 139 Q CA 1.466 57.270 55.803 0.002 0.000 0.862 139 Q CB -0.690 28.049 28.738 0.002 0.000 0.915 139 Q HN 0.544 nan 8.270 nan 0.000 0.416 140 Q N 0.440 120.241 119.800 0.001 0.000 2.286 140 Q HA 0.200 4.540 4.340 0.000 0.000 0.281 140 Q C -0.631 175.370 176.000 0.001 0.000 0.897 140 Q CA -0.189 55.615 55.803 0.002 0.000 1.023 140 Q CB 0.428 29.167 28.738 0.002 0.000 1.151 140 Q HN 0.218 nan 8.270 nan 0.000 0.445 141 Q N 1.205 121.005 119.800 -0.000 0.000 2.312 141 Q HA 0.515 4.855 4.340 0.000 0.000 0.263 141 Q C -0.784 175.214 176.000 -0.003 0.000 0.995 141 Q CA -0.965 54.836 55.803 -0.002 0.000 0.853 141 Q CB 1.591 30.325 28.738 -0.006 0.000 1.300 141 Q HN 0.167 nan 8.270 nan 0.000 0.448 142 R N 2.646 123.145 120.500 -0.001 0.000 2.472 142 R HA 0.408 4.748 4.340 0.000 0.000 0.294 142 R C -0.926 175.372 176.300 -0.004 0.000 1.243 142 R CA -0.397 55.701 56.100 -0.003 0.000 1.023 142 R CB 0.532 30.833 30.300 0.002 0.000 1.157 142 R HN 0.603 nan 8.270 nan 0.000 0.530 143 L N 3.208 124.417 121.223 -0.023 0.000 2.395 143 L HA 0.507 4.847 4.340 0.000 0.000 0.269 143 L C 0.347 177.201 176.870 -0.026 0.000 1.133 143 L CA -0.213 54.611 54.840 -0.028 0.000 0.812 143 L CB 0.742 42.760 42.059 -0.068 0.000 1.125 143 L HN 0.415 nan 8.230 nan 0.000 0.452 144 I N 2.504 123.090 120.570 0.028 0.000 2.529 144 I HA 0.172 4.342 4.170 0.000 0.000 0.284 144 I C -1.490 174.714 176.117 0.145 0.000 1.088 144 I CA -0.535 60.793 61.300 0.048 0.000 1.062 144 I CB 1.889 39.918 38.000 0.049 0.000 1.218 144 I HN 0.386 nan 8.210 nan 0.000 0.442 145 Y N 6.635 126.896 120.300 -0.064 0.000 2.334 145 Y HA 0.289 4.839 4.550 0.000 0.000 0.336 145 Y C 0.662 176.570 175.900 0.014 0.000 0.960 145 Y CA -1.160 56.929 58.100 -0.019 0.000 1.164 145 Y CB 1.281 39.700 38.460 -0.067 0.000 1.155 145 Y HN 0.692 nan 8.280 nan 0.000 0.478 146 S N 3.627 119.141 115.700 -0.310 0.000 3.254 146 S HA -0.142 4.328 4.470 0.000 0.000 0.327 146 S C 1.076 175.594 174.600 -0.138 0.000 0.892 146 S CA 1.148 59.177 58.200 -0.285 0.000 1.357 146 S CB -1.963 60.953 63.200 -0.475 0.000 1.022 146 S HN 2.352 nan 8.310 nan 0.000 0.524 147 G N 2.734 111.491 108.800 -0.072 0.000 4.754 147 G HA2 -0.389 3.571 3.960 0.000 0.000 0.222 147 G HA3 -0.389 3.571 3.960 0.000 0.000 0.222 147 G C 0.239 175.136 174.900 -0.004 0.000 1.377 147 G CA 0.473 45.553 45.100 -0.035 0.000 0.942 147 G HN 0.984 nan 8.290 nan 0.000 0.671 148 K N 2.827 123.240 120.400 0.021 0.000 2.550 148 K HA 0.108 4.428 4.320 0.000 0.000 0.280 148 K C 0.867 177.472 176.600 0.008 0.000 0.987 148 K CA 1.008 57.340 56.287 0.074 0.000 1.048 148 K CB 0.362 32.984 32.500 0.203 0.000 0.879 148 K HN 0.915 nan 8.250 nan 0.000 0.491 149 Q N 2.060 121.865 119.800 0.007 0.000 2.372 149 Q HA 0.353 4.693 4.340 0.000 0.000 0.259 149 Q C -0.557 175.365 176.000 -0.130 0.000 0.993 149 Q CA -0.816 54.956 55.803 -0.050 0.000 0.854 149 Q CB 1.012 29.746 28.738 -0.006 0.000 1.231 149 Q HN 0.274 nan 8.270 nan 0.000 0.462 150 M N 3.462 122.859 119.600 -0.337 0.000 2.286 150 M HA -0.056 4.424 4.480 0.000 0.000 0.365 150 M C -0.106 176.145 176.300 -0.081 0.000 1.443 150 M CA 0.831 55.827 55.300 -0.506 0.000 0.951 150 M CB 0.096 32.445 32.600 -0.419 0.000 1.961 150 M HN 0.645 nan 8.290 nan 0.000 0.468 151 N N 3.337 122.137 118.700 0.167 0.000 2.426 151 N HA 0.048 4.788 4.740 0.000 0.000 0.257 151 N C -0.413 175.184 175.510 0.145 0.000 1.002 151 N CA -0.382 52.774 53.050 0.175 0.000 0.942 151 N CB 0.798 39.422 38.487 0.227 0.000 1.112 151 N HN 0.622 nan 8.380 nan 0.000 0.499 152 D N 1.930 122.375 120.400 0.074 0.000 2.387 152 D HA -0.123 4.517 4.640 0.000 0.000 0.257 152 D C 0.467 176.802 176.300 0.058 0.000 1.198 152 D CA 0.397 54.430 54.000 0.055 0.000 0.945 152 D CB 0.381 41.198 40.800 0.028 0.000 0.907 152 D HN 0.540 nan 8.370 nan 0.000 0.518 153 E N -0.043 120.203 120.200 0.076 0.000 2.485 153 E HA 0.116 4.466 4.350 0.000 0.000 0.213 153 E C 0.401 177.033 176.600 0.054 0.000 0.923 153 E CA 0.092 56.524 56.400 0.053 0.000 1.054 153 E CB 0.579 30.304 29.700 0.042 0.000 1.077 153 E HN 0.077 nan 8.360 nan 0.000 0.509 154 K N -0.546 119.908 120.400 0.091 0.000 2.627 154 K HA 0.356 4.676 4.320 0.000 0.000 0.269 154 K C -0.127 176.522 176.600 0.083 0.000 1.029 154 K CA -0.342 55.980 56.287 0.058 0.000 1.026 154 K CB 0.895 33.398 32.500 0.006 0.000 1.350 154 K HN -0.093 nan 8.250 nan 0.000 0.506 155 T N -1.123 113.464 114.554 0.055 0.000 2.908 155 T HA 0.379 4.729 4.350 0.000 0.000 0.290 155 T C 0.848 175.614 174.700 0.110 0.000 1.034 155 T CA -0.184 61.954 62.100 0.063 0.000 1.010 155 T CB 1.549 70.430 68.868 0.020 0.000 1.068 155 T HN 0.541 nan 8.240 nan 0.000 0.481 156 A N 2.810 125.679 122.820 0.083 0.000 1.958 156 A HA -0.031 4.289 4.320 0.000 0.000 0.221 156 A C 2.481 180.106 177.584 0.069 0.000 1.178 156 A CA 2.643 54.721 52.037 0.067 0.000 0.642 156 A CB -1.252 17.745 19.000 -0.004 0.000 0.816 156 A HN 1.108 nan 8.150 nan 0.000 0.453 157 A N -0.595 122.247 122.820 0.038 0.000 1.898 157 A HA -0.157 4.163 4.320 0.000 0.000 0.216 157 A C 1.803 179.396 177.584 0.015 0.000 1.181 157 A CA 1.602 53.653 52.037 0.024 0.000 0.620 157 A CB -0.571 18.433 19.000 0.006 0.000 0.819 157 A HN 0.480 nan 8.150 nan 0.000 0.442 158 D N -1.310 119.075 120.400 -0.024 0.000 2.203 158 D HA -0.181 4.459 4.640 0.000 0.000 0.199 158 D C 0.766 176.928 176.300 -0.231 0.000 0.997 158 D CA 1.426 55.334 54.000 -0.152 0.000 0.863 158 D CB -0.163 40.489 40.800 -0.246 0.000 0.928 158 D HN 0.689 nan 8.370 nan 0.000 0.458 159 Y N -0.203 120.125 120.300 0.047 0.000 2.485 159 Y HA 0.153 4.703 4.550 0.000 0.000 0.260 159 Y C 0.576 176.573 175.900 0.163 0.000 1.173 159 Y CA -0.145 58.019 58.100 0.107 0.000 1.252 159 Y CB 0.394 38.933 38.460 0.130 0.000 1.123 159 Y HN -0.220 nan 8.280 nan 0.000 0.524 160 K N 0.029 120.546 120.400 0.196 0.000 3.230 160 K HA -0.212 4.108 4.320 0.000 0.000 0.285 160 K C -0.510 176.200 176.600 0.183 0.000 1.196 160 K CA 0.439 56.832 56.287 0.177 0.000 0.838 160 K CB -2.118 30.501 32.500 0.198 0.000 1.262 160 K HN 0.350 nan 8.250 nan 0.000 0.492 161 I N 2.061 122.655 120.570 0.040 0.000 2.517 161 I HA 0.108 4.278 4.170 0.000 0.000 0.285 161 I C 0.502 176.571 176.117 -0.079 0.000 1.106 161 I CA 0.231 61.410 61.300 -0.202 0.000 1.402 161 I CB 0.222 38.044 38.000 -0.297 0.000 1.399 161 I HN 0.080 nan 8.210 nan 0.000 0.535 162 L N 5.255 126.447 121.223 -0.052 0.000 2.434 162 L HA 0.597 4.937 4.340 0.000 0.000 0.260 162 L C 0.867 177.731 176.870 -0.010 0.000 0.983 162 L CA -0.752 54.082 54.840 -0.010 0.000 0.820 162 L CB 1.722 43.800 42.059 0.031 0.000 1.361 162 L HN 0.812 nan 8.230 nan 0.000 0.410 163 G N 1.517 110.311 108.800 -0.011 0.000 2.661 163 G HA2 -0.331 3.629 3.960 0.000 0.000 0.327 163 G HA3 -0.331 3.629 3.960 0.000 0.000 0.327 163 G C 0.701 175.592 174.900 -0.015 0.000 1.320 163 G CA 0.364 45.460 45.100 -0.007 0.000 0.997 163 G HN 1.136 nan 8.290 nan 0.000 0.543 164 G N 0.450 109.250 108.800 -0.000 0.000 3.471 164 G HA2 0.498 4.458 3.960 0.000 0.000 0.254 164 G HA3 0.498 4.458 3.960 0.000 0.000 0.254 164 G C 0.709 175.617 174.900 0.013 0.000 1.199 164 G CA 1.232 46.331 45.100 -0.002 0.000 1.683 164 G HN 1.637 nan 8.290 nan 0.000 0.625 165 S N -0.575 115.128 115.700 0.004 0.000 2.565 165 S HA 0.483 4.953 4.470 0.000 0.000 0.276 165 S C -0.021 174.588 174.600 0.015 0.000 1.326 165 S CA -0.666 57.570 58.200 0.060 0.000 1.045 165 S CB 2.122 65.322 63.200 -0.000 0.000 0.918 165 S HN 0.071 nan 8.310 nan 0.000 0.505 166 V N 4.202 124.181 119.914 0.109 0.000 2.407 166 V HA 0.380 4.500 4.120 0.000 0.000 0.278 166 V C 0.087 176.190 176.094 0.015 0.000 1.037 166 V CA -0.690 61.606 62.300 -0.007 0.000 0.900 166 V CB 0.532 32.332 31.823 -0.038 0.000 0.983 166 V HN 0.821 nan 8.190 nan 0.000 0.459 167 L N 4.618 125.759 121.223 -0.135 0.000 2.334 167 L HA 0.633 4.973 4.340 0.000 0.000 0.275 167 L C -0.676 176.039 176.870 -0.259 0.000 1.036 167 L CA -0.688 54.110 54.840 -0.070 0.000 0.807 167 L CB 1.431 43.430 42.059 -0.100 0.000 1.231 167 L HN 0.650 nan 8.230 nan 0.000 0.438 168 H N 1.691 120.782 119.070 0.036 0.000 2.529 168 H HA 0.463 5.019 4.556 0.000 0.000 0.348 168 H C -0.677 174.650 175.328 -0.001 0.000 1.079 168 H CA -0.507 55.550 56.048 0.015 0.000 1.198 168 H CB 1.768 31.539 29.762 0.016 0.000 1.521 168 H HN 0.362 nan 8.280 nan 0.000 0.514 169 L N 3.292 124.570 121.223 0.092 0.000 2.397 169 L HA 0.396 4.736 4.340 0.000 0.000 0.271 169 L C -0.250 176.660 176.870 0.066 0.000 1.148 169 L CA -0.234 54.636 54.840 0.050 0.000 0.825 169 L CB 0.797 42.870 42.059 0.024 0.000 1.117 169 L HN 0.348 nan 8.230 nan 0.000 0.456 170 V N 3.596 123.534 119.914 0.040 0.000 3.182 170 V HA 0.654 4.774 4.120 0.000 0.000 0.308 170 V C -1.329 174.774 176.094 0.015 0.000 1.240 170 V CA -0.585 61.732 62.300 0.028 0.000 1.063 170 V CB 2.924 34.761 31.823 0.023 0.000 1.076 170 V HN 0.519 nan 8.190 nan 0.000 0.446 171 L N 1.280 122.508 121.223 0.009 0.000 2.582 171 L HA 0.911 5.251 4.340 0.000 0.000 0.257 171 L C -0.773 176.098 176.870 0.002 0.000 0.974 171 L CA 0.065 54.908 54.840 0.006 0.000 0.851 171 L CB 1.968 44.031 42.059 0.006 0.000 1.424 171 L HN 0.878 nan 8.230 nan 0.000 0.412 172 A N 3.496 126.318 122.820 0.002 0.000 2.350 172 A HA 0.901 5.221 4.320 0.000 0.000 0.324 172 A C -1.533 176.052 177.584 0.001 0.000 1.118 172 A CA -0.475 51.563 52.037 0.001 0.000 0.783 172 A CB 1.001 20.002 19.000 0.001 0.000 1.236 172 A HN 0.613 nan 8.150 nan 0.000 0.457 173 L N 1.801 123.024 121.223 0.000 0.000 2.342 173 L HA 0.542 4.882 4.340 0.000 0.000 0.271 173 L C 1.204 178.074 176.870 0.001 0.000 1.008 173 L CA -0.747 54.093 54.840 0.001 0.000 0.818 173 L CB 1.961 44.020 42.059 0.000 0.000 1.296 173 L HN 0.919 nan 8.230 nan 0.000 0.427 174 R N 1.325 121.826 120.500 0.001 0.000 2.066 174 R HA 0.108 4.448 4.340 0.000 0.000 0.224 174 R C 1.091 177.392 176.300 0.001 0.000 1.122 174 R CA 0.598 56.699 56.100 0.001 0.000 0.974 174 R CB -0.209 30.092 30.300 0.001 0.000 0.871 174 R HN 0.814 nan 8.270 nan 0.000 0.435 175 G N -0.162 108.638 108.800 0.000 0.000 2.750 175 G HA2 0.371 4.331 3.960 0.000 0.000 0.250 175 G HA3 0.371 4.331 3.960 0.000 0.000 0.250 175 G C -0.096 174.804 174.900 -0.000 0.000 1.230 175 G CA 0.238 45.338 45.100 0.000 0.000 0.883 175 G HN 0.410 nan 8.290 nan 0.000 0.573 176 G N 0.000 108.800 108.800 -0.000 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 45.100 45.100 -0.000 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925