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 1m8v_1_A DATA FIRST_RESID 102 DATA SEQUENCE AERPLDVIHR SLDKDVLVIL KKGFEFRGRL IGYDIHLNVV LADAEMIQDG DATA SEQUENCE EVVKRYGKIV IRGDNVLAIS PT 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 102 A HA 0.000 nan 4.320 nan 0.000 0.000 102 A C 0.000 177.579 177.584 -0.008 0.000 0.000 102 A CA 0.000 52.033 52.037 -0.006 0.000 0.000 102 A CB 0.000 18.997 19.000 -0.005 0.000 0.000 103 E N 0.805 121.000 120.200 -0.007 0.000 0.724 103 E HA -0.225 4.124 4.350 -0.001 0.000 0.339 103 E C 0.407 176.999 176.600 -0.013 0.000 0.770 103 E CA 1.298 57.693 56.400 -0.009 0.000 1.262 103 E CB -0.252 29.444 29.700 -0.007 0.000 0.520 103 E HN 0.563 nan 8.360 nan 0.000 0.346 104 R N 3.447 123.936 120.500 -0.017 0.000 2.810 104 R HA 0.319 4.659 4.340 -0.001 0.000 0.245 104 R C -1.595 174.686 176.300 -0.032 0.000 1.168 104 R CA -1.704 54.382 56.100 -0.022 0.000 1.096 104 R CB -0.069 30.217 30.300 -0.022 0.000 1.259 104 R HN 0.123 nan 8.270 nan 0.000 0.518 105 P HA -0.197 nan 4.420 nan 0.000 0.214 105 P C 0.989 178.241 177.300 -0.080 0.000 1.172 105 P CA 1.621 64.691 63.100 -0.050 0.000 0.925 105 P CB 0.054 31.730 31.700 -0.041 0.000 0.793 106 L N -1.262 119.912 121.223 -0.082 0.000 2.465 106 L HA -0.096 4.243 4.340 -0.001 0.000 0.224 106 L C 1.726 178.544 176.870 -0.088 0.000 1.145 106 L CA 0.943 55.708 54.840 -0.125 0.000 0.834 106 L CB -0.719 41.297 42.059 -0.072 0.000 0.944 106 L HN 0.036 nan 8.230 nan 0.000 0.451 107 D N -0.090 120.282 120.400 -0.047 0.000 2.106 107 D HA -0.107 4.533 4.640 -0.001 0.000 0.203 107 D C 2.339 178.639 176.300 -0.000 0.000 0.977 107 D CA 0.996 54.992 54.000 -0.005 0.000 0.844 107 D CB -0.186 40.609 40.800 -0.008 0.000 1.002 107 D HN 0.062 nan 8.370 nan 0.000 0.461 108 V N 1.791 121.688 119.914 -0.029 0.000 2.282 108 V HA -0.246 3.874 4.120 -0.001 0.000 0.249 108 V C 2.594 178.652 176.094 -0.061 0.000 1.057 108 V CA 1.311 63.591 62.300 -0.033 0.000 1.032 108 V CB -0.468 31.333 31.823 -0.036 0.000 0.645 108 V HN 0.164 nan 8.190 nan 0.000 0.447 109 I N -0.655 119.839 120.570 -0.126 0.000 2.226 109 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 109 I C 2.536 178.501 176.117 -0.254 0.000 1.100 109 I CA 2.043 63.204 61.300 -0.232 0.000 1.374 109 I CB -0.505 37.254 38.000 -0.403 0.000 1.057 109 I HN 0.400 nan 8.210 nan 0.000 0.413 110 H N 1.368 120.267 119.070 -0.284 0.000 2.321 110 H HA -0.105 4.450 4.556 -0.002 0.000 0.300 110 H C 2.333 177.674 175.328 0.022 0.000 1.087 110 H CA 1.772 57.783 56.048 -0.062 0.000 1.319 110 H CB 0.060 29.838 29.762 0.027 0.000 1.379 110 H HN 0.082 nan 8.280 nan 0.000 0.501 111 R N -0.373 120.149 120.500 0.036 0.000 2.193 111 R HA -0.010 4.329 4.340 -0.001 0.000 0.229 111 R C 1.744 178.021 176.300 -0.038 0.000 1.110 111 R CA 1.111 57.215 56.100 0.007 0.000 0.988 111 R CB 0.082 30.405 30.300 0.039 0.000 0.871 111 R HN 0.189 nan 8.270 nan 0.000 0.458 112 S N 0.738 116.409 115.700 -0.049 0.000 2.701 112 S HA 0.134 4.604 4.470 -0.001 0.000 0.220 112 S C 0.521 175.101 174.600 -0.032 0.000 0.954 112 S CA -0.063 58.116 58.200 -0.035 0.000 0.936 112 S CB -0.017 63.162 63.200 -0.034 0.000 0.777 112 S HN 0.187 nan 8.310 nan 0.000 0.518 113 L N 2.023 123.209 121.223 -0.060 0.000 2.490 113 L HA 0.021 4.361 4.340 -0.001 0.000 0.274 113 L C 1.021 177.875 176.870 -0.027 0.000 1.201 113 L CA 0.303 55.119 54.840 -0.041 0.000 0.869 113 L CB 0.122 42.114 42.059 -0.111 0.000 1.123 113 L HN 0.204 nan 8.230 nan 0.000 0.484 114 D N 0.712 121.107 120.400 -0.007 0.000 3.077 114 D HA -0.192 4.447 4.640 -0.001 0.000 0.217 114 D C -0.239 176.062 176.300 0.002 0.000 1.162 114 D CA 1.472 55.471 54.000 -0.002 0.000 0.943 114 D CB -0.150 40.645 40.800 -0.009 0.000 1.122 114 D HN 0.505 nan 8.370 nan 0.000 0.413 115 K N -0.089 120.313 120.400 0.003 0.000 2.258 115 K HA 0.523 4.842 4.320 -0.001 0.000 0.236 115 K C -0.707 175.902 176.600 0.015 0.000 1.008 115 K CA -0.914 55.377 56.287 0.006 0.000 0.869 115 K CB 0.907 33.407 32.500 0.001 0.000 1.171 115 K HN -0.023 nan 8.250 nan 0.000 0.447 116 D N 1.143 121.554 120.400 0.018 0.000 2.304 116 D HA 0.243 4.883 4.640 -0.001 0.000 0.250 116 D C -0.543 175.773 176.300 0.027 0.000 1.107 116 D CA -0.199 53.818 54.000 0.027 0.000 0.885 116 D CB 1.181 41.999 40.800 0.029 0.000 1.192 116 D HN 0.266 nan 8.370 nan 0.000 0.436 117 V N -0.032 119.904 119.914 0.038 0.000 3.141 117 V HA 0.700 4.819 4.120 -0.001 0.000 0.312 117 V C -1.362 174.766 176.094 0.057 0.000 1.157 117 V CA -1.140 61.183 62.300 0.037 0.000 1.041 117 V CB 1.773 33.614 31.823 0.030 0.000 1.071 117 V HN 0.364 nan 8.190 nan 0.000 0.441 118 L N 1.887 123.142 121.223 0.054 0.000 2.333 118 L HA 0.801 5.140 4.340 -0.001 0.000 0.280 118 L C -0.819 176.097 176.870 0.076 0.000 1.004 118 L CA -0.224 54.658 54.840 0.071 0.000 0.820 118 L CB 1.751 43.841 42.059 0.052 0.000 1.247 118 L HN 0.640 nan 8.230 nan 0.000 0.416 119 V N 6.977 126.963 119.914 0.121 0.000 2.293 119 V HA 0.398 4.518 4.120 -0.001 0.000 0.275 119 V C 0.202 176.371 176.094 0.125 0.000 1.021 119 V CA -0.391 61.981 62.300 0.119 0.000 0.815 119 V CB 0.939 32.852 31.823 0.150 0.000 1.025 119 V HN 0.591 nan 8.190 nan 0.000 0.448 120 I N 6.090 126.696 120.570 0.060 0.000 2.337 120 I HA 0.321 4.491 4.170 -0.001 0.000 0.291 120 I C 0.099 176.208 176.117 -0.013 0.000 1.046 120 I CA -0.060 61.254 61.300 0.023 0.000 1.324 120 I CB 0.763 38.768 38.000 0.008 0.000 1.409 120 I HN 0.379 nan 8.210 nan 0.000 0.494 121 L N 6.348 127.525 121.223 -0.076 0.000 2.454 121 L HA 0.348 4.687 4.340 -0.001 0.000 0.256 121 L C 1.395 178.174 176.870 -0.153 0.000 1.136 121 L CA -0.756 53.998 54.840 -0.144 0.000 0.804 121 L CB 0.704 42.573 42.059 -0.317 0.000 1.181 121 L HN 0.572 nan 8.230 nan 0.000 0.469 122 K N 0.169 120.490 120.400 -0.131 0.000 2.057 122 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 122 K C 1.936 178.467 176.600 -0.115 0.000 1.050 122 K CA 0.776 57.006 56.287 -0.095 0.000 0.935 122 K CB -0.072 32.389 32.500 -0.065 0.000 0.715 122 K HN 0.395 nan 8.250 nan 0.000 0.439 123 K N 0.292 120.587 120.400 -0.175 0.000 1.990 123 K HA -0.231 4.089 4.320 -0.001 0.000 0.225 123 K C 1.607 178.148 176.600 -0.100 0.000 1.053 123 K CA 2.579 58.778 56.287 -0.147 0.000 0.982 123 K CB -0.363 31.993 32.500 -0.241 0.000 0.734 123 K HN 0.406 nan 8.250 nan 0.000 0.448 124 G N -0.937 107.766 108.800 -0.161 0.000 4.142 124 G HA2 0.026 3.985 3.960 -0.001 0.000 0.200 124 G HA3 0.026 3.985 3.960 -0.001 0.000 0.200 124 G C 0.344 175.253 174.900 0.014 0.000 0.811 124 G CA 0.189 45.270 45.100 -0.032 0.000 0.855 124 G HN 0.358 nan 8.290 nan 0.000 0.455 125 F N 1.989 121.915 119.950 -0.040 0.000 2.410 125 F HA 0.893 5.423 4.527 0.005 0.000 0.324 125 F C 0.020 175.766 175.800 -0.091 0.000 1.093 125 F CA -1.298 56.648 58.000 -0.091 0.000 1.028 125 F CB 0.835 39.740 39.000 -0.157 0.000 1.309 125 F HN 0.198 nan 8.300 nan 0.000 0.499 126 E N 0.174 120.450 120.200 0.128 0.000 2.393 126 E HA 0.537 4.886 4.350 -0.001 0.000 0.273 126 E C -2.034 174.582 176.600 0.027 0.000 0.918 126 E CA -0.785 55.657 56.400 0.071 0.000 0.773 126 E CB 2.450 32.188 29.700 0.062 0.000 1.275 126 E HN 0.542 nan 8.360 nan 0.000 0.451 127 F N 0.307 120.356 119.950 0.165 0.000 2.523 127 F HA 0.600 5.124 4.527 -0.005 0.000 0.329 127 F C 0.387 176.248 175.800 0.103 0.000 1.061 127 F CA -0.835 57.262 58.000 0.160 0.000 0.967 127 F CB 2.206 41.299 39.000 0.156 0.000 1.218 127 F HN 0.288 nan 8.300 nan 0.000 0.480 128 R N 0.456 121.138 120.500 0.304 0.000 2.651 128 R HA 0.743 5.082 4.340 -0.001 0.000 0.278 128 R C -0.826 175.575 176.300 0.168 0.000 1.010 128 R CA -0.532 55.676 56.100 0.180 0.000 0.896 128 R CB 2.105 32.475 30.300 0.117 0.000 1.211 128 R HN 0.917 nan 8.270 nan 0.000 0.456 129 G N 1.965 110.835 108.800 0.118 0.000 2.335 129 G HA2 0.132 4.091 3.960 -0.001 0.000 0.291 129 G HA3 0.132 4.091 3.960 -0.001 0.000 0.291 129 G C -1.900 173.039 174.900 0.065 0.000 1.261 129 G CA -0.991 44.166 45.100 0.095 0.000 0.871 129 G HN 0.505 nan 8.290 nan 0.000 0.491 130 R N -0.020 120.512 120.500 0.053 0.000 2.229 130 R HA 0.564 4.903 4.340 -0.001 0.000 0.328 130 R C -0.524 175.796 176.300 0.033 0.000 1.009 130 R CA -0.671 55.451 56.100 0.037 0.000 0.864 130 R CB 0.884 31.201 30.300 0.030 0.000 1.085 130 R HN 0.485 nan 8.270 nan 0.000 0.453 131 L N 7.744 128.987 121.223 0.032 0.000 2.456 131 L HA 0.164 4.503 4.340 -0.001 0.000 0.277 131 L C 0.440 177.332 176.870 0.036 0.000 1.124 131 L CA 0.545 55.408 54.840 0.039 0.000 0.880 131 L CB 0.597 42.681 42.059 0.042 0.000 1.192 131 L HN 0.834 nan 8.230 nan 0.000 0.463 132 I N 1.773 122.363 120.570 0.032 0.000 4.082 132 I HA 0.663 4.832 4.170 -0.001 0.000 0.337 132 I C 0.623 176.744 176.117 0.006 0.000 1.352 132 I CA 0.080 61.389 61.300 0.014 0.000 1.097 132 I CB 0.148 38.150 38.000 0.003 0.000 1.048 132 I HN 0.614 nan 8.210 nan 0.000 0.393 133 G N 0.979 109.804 108.800 0.041 0.000 2.387 133 G HA2 0.496 4.455 3.960 -0.001 0.000 0.294 133 G HA3 0.496 4.455 3.960 -0.001 0.000 0.294 133 G C -1.794 173.156 174.900 0.083 0.000 1.509 133 G CA -0.305 44.785 45.100 -0.017 0.000 0.806 133 G HN 0.371 nan 8.290 nan 0.000 0.546 134 Y N -1.168 119.134 120.300 0.004 0.000 2.818 134 Y HA 0.819 5.367 4.550 -0.003 0.000 0.341 134 Y C -1.324 174.590 175.900 0.023 0.000 1.283 134 Y CA -0.845 57.262 58.100 0.012 0.000 1.075 134 Y CB 1.078 39.547 38.460 0.014 0.000 1.370 134 Y HN 0.926 nan 8.280 nan 0.000 0.448 135 D N -0.515 120.024 120.400 0.231 0.000 2.626 135 D HA 0.261 4.900 4.640 -0.001 0.000 0.278 135 D C 0.044 176.451 176.300 0.178 0.000 1.211 135 D CA -0.694 53.382 54.000 0.126 0.000 0.903 135 D CB 1.142 41.983 40.800 0.068 0.000 1.408 135 D HN 0.645 nan 8.370 nan 0.000 0.454 136 I N 0.158 120.735 120.570 0.011 0.000 2.399 136 I HA -0.245 3.924 4.170 -0.001 0.000 0.254 136 I C 1.411 177.444 176.117 -0.141 0.000 1.146 136 I CA 1.675 62.920 61.300 -0.093 0.000 1.412 136 I CB -0.407 37.458 38.000 -0.225 0.000 1.076 136 I HN 0.400 nan 8.210 nan 0.000 0.432 137 H N -0.411 118.692 119.070 0.056 0.000 2.555 137 H HA 0.104 4.659 4.556 -0.002 0.000 0.269 137 H C 1.166 176.517 175.328 0.038 0.000 0.988 137 H CA 0.622 56.690 56.048 0.035 0.000 1.178 137 H CB 0.195 29.970 29.762 0.021 0.000 1.373 137 H HN 0.253 nan 8.280 nan 0.000 0.588 138 L N 0.563 121.872 121.223 0.144 0.000 4.613 138 L HA -0.225 4.115 4.340 -0.001 0.000 0.409 138 L C -0.206 176.730 176.870 0.111 0.000 1.100 138 L CA 0.177 55.081 54.840 0.107 0.000 1.029 138 L CB -1.467 40.626 42.059 0.057 0.000 2.137 138 L HN 0.257 nan 8.230 nan 0.000 0.713 139 N N -0.061 118.722 118.700 0.138 0.000 2.479 139 N HA 0.608 5.347 4.740 -0.001 0.000 0.257 139 N C 0.084 175.653 175.510 0.098 0.000 1.232 139 N CA 0.691 53.792 53.050 0.085 0.000 0.920 139 N CB 1.279 39.810 38.487 0.073 0.000 1.105 139 N HN 0.242 nan 8.380 nan 0.000 0.444 140 V N -1.481 118.461 119.914 0.047 0.000 3.007 140 V HA 0.661 4.780 4.120 -0.001 0.000 0.311 140 V C -0.432 175.661 176.094 -0.001 0.000 1.120 140 V CA -0.916 61.421 62.300 0.061 0.000 0.980 140 V CB 1.859 33.715 31.823 0.054 0.000 1.033 140 V HN 0.204 nan 8.190 nan 0.000 0.429 141 V N 4.472 124.392 119.914 0.010 0.000 2.448 141 V HA 0.580 4.699 4.120 -0.001 0.000 0.295 141 V C -0.246 175.842 176.094 -0.012 0.000 1.025 141 V CA -0.394 61.891 62.300 -0.025 0.000 0.859 141 V CB 1.377 33.186 31.823 -0.024 0.000 0.988 141 V HN 0.813 nan 8.190 nan 0.000 0.431 142 L N 3.963 125.167 121.223 -0.033 0.000 2.346 142 L HA 0.891 5.230 4.340 -0.001 0.000 0.274 142 L C 0.132 177.010 176.870 0.014 0.000 1.007 142 L CA -0.639 54.200 54.840 -0.002 0.000 0.818 142 L CB 2.026 44.084 42.059 -0.001 0.000 1.284 142 L HN 0.716 nan 8.230 nan 0.000 0.424 143 A N 1.190 124.029 122.820 0.032 0.000 2.337 143 A HA 0.575 4.895 4.320 -0.001 0.000 0.329 143 A C -0.522 177.097 177.584 0.058 0.000 1.146 143 A CA -0.401 51.660 52.037 0.040 0.000 0.800 143 A CB 0.622 19.638 19.000 0.027 0.000 1.220 143 A HN 0.873 nan 8.150 nan 0.000 0.472 144 D N -0.405 120.037 120.400 0.069 0.000 2.746 144 D HA -0.142 4.497 4.640 -0.001 0.000 0.241 144 D C 0.235 176.596 176.300 0.102 0.000 1.140 144 D CA 1.478 55.522 54.000 0.073 0.000 0.707 144 D CB -1.405 39.425 40.800 0.050 0.000 1.034 144 D HN 1.023 nan 8.370 nan 0.000 0.423 145 A N 1.199 124.112 122.820 0.155 0.000 2.293 145 A HA 0.610 4.930 4.320 -0.001 0.000 0.302 145 A C 0.515 178.262 177.584 0.271 0.000 1.119 145 A CA -0.549 51.624 52.037 0.226 0.000 0.823 145 A CB 1.045 20.199 19.000 0.256 0.000 1.097 145 A HN 0.215 nan 8.150 nan 0.000 0.491 146 E N 1.811 122.177 120.200 0.277 0.000 2.234 146 E HA 0.464 4.813 4.350 -0.001 0.000 0.266 146 E C -1.060 175.676 176.600 0.226 0.000 0.877 146 E CA -0.706 55.807 56.400 0.189 0.000 0.758 146 E CB 1.753 31.500 29.700 0.078 0.000 1.170 146 E HN 0.652 nan 8.360 nan 0.000 0.415 147 M N 4.791 124.455 119.600 0.105 0.000 2.108 147 M HA 0.316 4.795 4.480 -0.001 0.000 0.347 147 M C -1.415 174.762 176.300 -0.206 0.000 1.326 147 M CA -0.330 54.836 55.300 -0.224 0.000 1.126 147 M CB 0.186 32.627 32.600 -0.265 0.000 1.606 147 M HN 0.617 nan 8.290 nan 0.000 0.462 148 I N 4.629 125.099 120.570 -0.167 0.000 2.385 148 I HA 0.326 4.496 4.170 -0.001 0.000 0.294 148 I C -0.314 175.756 176.117 -0.077 0.000 0.988 148 I CA -0.417 60.831 61.300 -0.087 0.000 1.265 148 I CB 1.717 39.704 38.000 -0.021 0.000 1.388 148 I HN 0.669 nan 8.210 nan 0.000 0.480 149 Q N 5.391 125.149 119.800 -0.070 0.000 2.271 149 Q HA 0.200 4.540 4.340 -0.001 0.000 0.268 149 Q C -1.085 174.903 176.000 -0.021 0.000 1.021 149 Q CA -0.538 55.242 55.803 -0.038 0.000 0.802 149 Q CB 1.533 30.209 28.738 -0.103 0.000 1.282 149 Q HN 0.675 nan 8.270 nan 0.000 0.431 150 D N 3.039 123.441 120.400 0.003 0.000 2.882 150 D HA -0.238 4.401 4.640 -0.001 0.000 0.229 150 D C 0.699 176.996 176.300 -0.005 0.000 1.167 150 D CA 1.828 55.828 54.000 0.000 0.000 0.759 150 D CB -1.360 39.437 40.800 -0.006 0.000 1.088 150 D HN 1.117 nan 8.370 nan 0.000 0.425 151 G N -0.109 108.689 108.800 -0.004 0.000 2.179 151 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.260 151 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.260 151 G C 0.000 174.892 174.900 -0.013 0.000 0.977 151 G CA 0.619 45.716 45.100 -0.005 0.000 0.641 151 G HN 0.736 nan 8.290 nan 0.000 0.533 152 E N 0.266 120.452 120.200 -0.025 0.000 2.166 152 E HA 0.614 4.963 4.350 -0.001 0.000 0.275 152 E C -0.166 176.405 176.600 -0.049 0.000 0.941 152 E CA -1.126 55.254 56.400 -0.033 0.000 0.784 152 E CB 2.448 32.126 29.700 -0.037 0.000 1.115 152 E HN 0.118 nan 8.360 nan 0.000 0.399 153 V N 4.463 124.350 119.914 -0.044 0.000 2.425 153 V HA -0.050 4.070 4.120 -0.001 0.000 0.276 153 V C 1.124 177.171 176.094 -0.079 0.000 1.017 153 V CA 0.323 62.589 62.300 -0.056 0.000 1.062 153 V CB 0.615 32.414 31.823 -0.040 0.000 0.997 153 V HN 0.758 nan 8.190 nan 0.000 0.476 154 V N 2.313 122.160 119.914 -0.112 0.000 3.644 154 V HA 0.468 4.587 4.120 -0.001 0.000 0.267 154 V C 0.459 176.466 176.094 -0.146 0.000 1.277 154 V CA 0.478 62.703 62.300 -0.125 0.000 1.096 154 V CB -0.190 31.542 31.823 -0.152 0.000 0.828 154 V HN 0.730 nan 8.190 nan 0.000 0.446 155 K N 0.118 120.418 120.400 -0.167 0.000 2.587 155 K HA 0.618 4.937 4.320 -0.001 0.000 0.276 155 K C -1.300 175.108 176.600 -0.321 0.000 0.956 155 K CA -0.634 55.498 56.287 -0.260 0.000 0.857 155 K CB 2.270 34.602 32.500 -0.281 0.000 1.431 155 K HN 0.272 nan 8.250 nan 0.000 0.420 156 R N 1.914 122.128 120.500 -0.476 0.000 2.750 156 R HA 0.506 4.846 4.340 -0.001 0.000 0.281 156 R C -1.453 174.483 176.300 -0.607 0.000 0.972 156 R CA -0.919 54.961 56.100 -0.368 0.000 0.912 156 R CB 1.655 31.864 30.300 -0.152 0.000 1.187 156 R HN 0.478 nan 8.270 nan 0.000 0.464 157 Y N -1.451 118.892 120.300 0.071 0.000 2.470 157 Y HA 0.286 4.837 4.550 0.001 0.000 0.341 157 Y C 1.115 177.036 175.900 0.035 0.000 1.021 157 Y CA -0.946 57.184 58.100 0.050 0.000 1.025 157 Y CB 2.035 40.527 38.460 0.054 0.000 1.266 157 Y HN 0.830 nan 8.280 nan 0.000 0.448 158 G N 1.319 110.217 108.800 0.163 0.000 2.408 158 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.217 158 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.217 158 G C 0.091 175.044 174.900 0.089 0.000 1.150 158 G CA 0.677 45.835 45.100 0.097 0.000 0.776 158 G HN 0.417 nan 8.290 nan 0.000 0.542 159 K N -0.894 119.563 120.400 0.094 0.000 2.543 159 K HA 0.610 4.929 4.320 -0.001 0.000 0.255 159 K C -2.168 174.430 176.600 -0.004 0.000 0.934 159 K CA -0.762 55.548 56.287 0.039 0.000 0.810 159 K CB 2.113 34.623 32.500 0.017 0.000 1.315 159 K HN 0.052 nan 8.250 nan 0.000 0.433 160 I N 3.288 123.813 120.570 -0.075 0.000 2.692 160 I HA 0.374 4.544 4.170 -0.001 0.000 0.293 160 I C -1.582 174.421 176.117 -0.191 0.000 1.200 160 I CA -0.926 60.253 61.300 -0.201 0.000 1.036 160 I CB 2.088 39.843 38.000 -0.408 0.000 1.258 160 I HN 0.325 nan 8.210 nan 0.000 0.421 161 V N 7.890 127.693 119.914 -0.185 0.000 2.347 161 V HA 0.452 4.571 4.120 -0.001 0.000 0.280 161 V C -0.019 175.971 176.094 -0.173 0.000 1.021 161 V CA -0.363 61.853 62.300 -0.140 0.000 0.847 161 V CB 1.207 32.974 31.823 -0.092 0.000 0.990 161 V HN 0.419 nan 8.190 nan 0.000 0.444 162 I N 5.088 125.559 120.570 -0.165 0.000 2.339 162 I HA 0.450 4.620 4.170 -0.001 0.000 0.290 162 I C 0.593 176.663 176.117 -0.079 0.000 0.994 162 I CA -0.664 60.539 61.300 -0.163 0.000 1.191 162 I CB 1.099 38.968 38.000 -0.217 0.000 1.343 162 I HN 0.412 nan 8.210 nan 0.000 0.458 163 R N 4.354 124.816 120.500 -0.064 0.000 2.446 163 R HA 0.021 4.360 4.340 -0.001 0.000 0.314 163 R C 1.326 177.615 176.300 -0.019 0.000 1.003 163 R CA 0.157 56.234 56.100 -0.038 0.000 1.018 163 R CB 0.624 30.900 30.300 -0.041 0.000 0.945 163 R HN 0.974 nan 8.270 nan 0.000 0.419 164 G N 3.071 111.876 108.800 0.008 0.000 2.499 164 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.221 164 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.221 164 G C 0.979 175.887 174.900 0.014 0.000 1.109 164 G CA 0.860 45.975 45.100 0.025 0.000 0.749 164 G HN 0.728 nan 8.290 nan 0.000 0.568 165 D N 0.321 120.723 120.400 0.004 0.000 2.371 165 D HA -0.055 4.584 4.640 -0.001 0.000 0.221 165 D C 1.366 177.659 176.300 -0.012 0.000 0.986 165 D CA 0.379 54.378 54.000 -0.002 0.000 0.899 165 D CB -0.382 40.413 40.800 -0.008 0.000 0.902 165 D HN 0.235 nan 8.370 nan 0.000 0.530 166 N N 0.307 118.996 118.700 -0.018 0.000 2.325 166 N HA 0.029 4.769 4.740 -0.001 0.000 0.182 166 N C 0.124 175.611 175.510 -0.038 0.000 1.088 166 N CA 0.010 53.041 53.050 -0.032 0.000 0.879 166 N CB 1.367 39.835 38.487 -0.030 0.000 0.983 166 N HN 0.078 nan 8.380 nan 0.000 0.471 167 V N 2.314 122.216 119.914 -0.019 0.000 2.508 167 V HA 0.041 4.161 4.120 -0.001 0.000 0.281 167 V C 1.401 177.486 176.094 -0.015 0.000 1.041 167 V CA -0.056 62.237 62.300 -0.012 0.000 1.016 167 V CB 1.684 33.508 31.823 0.002 0.000 0.984 167 V HN 0.086 nan 8.190 nan 0.000 0.478 168 L N 5.010 126.221 121.223 -0.020 0.000 2.316 168 L HA 0.660 5.000 4.340 -0.001 0.000 0.207 168 L C 0.749 177.613 176.870 -0.010 0.000 1.070 168 L CA 1.508 56.337 54.840 -0.019 0.000 0.820 168 L CB 0.201 42.244 42.059 -0.027 0.000 0.992 168 L HN 0.792 nan 8.230 nan 0.000 0.466 169 A N -1.058 121.760 122.820 -0.004 0.000 2.540 169 A HA 0.661 4.980 4.320 -0.001 0.000 0.291 169 A C -1.640 175.948 177.584 0.008 0.000 1.083 169 A CA -0.494 51.543 52.037 -0.000 0.000 0.650 169 A CB 0.750 19.749 19.000 -0.001 0.000 1.292 169 A HN -0.005 nan 8.150 nan 0.000 0.435 170 I N 0.474 121.045 120.570 0.003 0.000 2.644 170 I HA 0.552 4.722 4.170 -0.001 0.000 0.291 170 I C -0.353 175.765 176.117 0.002 0.000 1.180 170 I CA -0.396 60.908 61.300 0.007 0.000 1.040 170 I CB 2.312 40.309 38.000 -0.004 0.000 1.255 170 I HN 0.539 nan 8.210 nan 0.000 0.422 171 S N 6.266 121.972 115.700 0.011 0.000 2.538 171 S HA 0.699 5.169 4.470 -0.001 0.000 0.288 171 S C -2.800 171.805 174.600 0.009 0.000 1.108 171 S CA -1.466 56.739 58.200 0.007 0.000 0.971 171 S CB 2.049 65.255 63.200 0.011 0.000 1.041 171 S HN 0.187 nan 8.310 nan 0.000 0.483 172 P HA 0.394 nan 4.420 nan 0.000 0.282 172 P C -0.681 176.625 177.300 0.010 0.000 1.249 172 P CA -0.258 62.845 63.100 0.005 0.000 0.806 172 P CB 1.104 32.803 31.700 -0.002 0.000 0.984 173 T N 0.000 114.562 114.554 0.014 0.000 3.816 173 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 173 T CA 0.000 62.109 62.100 0.015 0.000 1.349 173 T CB 0.000 68.881 68.868 0.021 0.000 0.612 173 T HN 0.000 nan 8.240 nan 0.000 0.658