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 1agq_1_C DATA FIRST_RESID 41 DATA SEQUENCE GcVLTAIHLN VTDLGLGYET KEELIFRYcS GScEAAETMY DKILKNLSRS DATA SEQUENCE RRLXXXXVGQ ACcRPVAFDD DLSFLDDSLV YHILRKHSAK RcGcI 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 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.969 3.960 0.014 0.000 0.244 41 G C 0.000 174.887 174.900 -0.021 0.000 0.946 41 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 42 c N 3.595 122.180 118.600 -0.024 0.000 2.520 42 c HA 0.662 5.240 4.570 0.014 0.000 0.369 42 c C 0.782 174.839 174.090 -0.055 0.000 1.244 42 c CA -0.008 56.301 56.329 -0.033 0.000 1.677 42 c CB -1.597 40.895 42.510 -0.029 0.000 2.324 42 c HN 0.868 nan 8.230 nan 0.000 0.557 43 V N 4.961 124.831 119.914 -0.074 0.000 3.160 43 V HA 0.712 4.840 4.120 0.014 0.000 0.310 43 V C -0.716 175.278 176.094 -0.166 0.000 1.181 43 V CA -1.118 61.118 62.300 -0.106 0.000 1.047 43 V CB 1.587 33.352 31.823 -0.097 0.000 1.068 43 V HN 0.683 nan 8.190 nan 0.000 0.441 44 L N 1.379 122.488 121.223 -0.190 0.000 2.312 44 L HA 0.809 5.158 4.340 0.014 0.000 0.281 44 L C 0.087 176.761 176.870 -0.328 0.000 1.070 44 L CA 0.751 55.430 54.840 -0.269 0.000 0.805 44 L CB 1.544 43.472 42.059 -0.218 0.000 1.174 44 L HN 1.006 nan 8.230 nan 0.000 0.434 45 T N 4.453 118.686 114.554 -0.534 0.000 2.848 45 T HA 0.766 5.125 4.350 0.014 0.000 0.285 45 T C -0.729 173.713 174.700 -0.430 0.000 0.995 45 T CA -0.406 61.386 62.100 -0.513 0.000 0.970 45 T CB 1.503 69.924 68.868 -0.744 0.000 0.976 45 T HN 0.775 nan 8.240 nan 0.000 0.441 46 A N 3.976 126.673 122.820 -0.204 0.000 2.288 46 A HA 0.887 5.215 4.320 0.014 0.000 0.320 46 A C -0.186 177.411 177.584 0.021 0.000 1.217 46 A CA -0.796 51.182 52.037 -0.098 0.000 0.840 46 A CB 0.063 19.013 19.000 -0.083 0.000 1.179 46 A HN 0.926 nan 8.150 nan 0.000 0.504 47 I N -0.784 119.861 120.570 0.125 0.000 2.828 47 I HA 0.468 4.646 4.170 0.014 0.000 0.302 47 I C -0.456 175.802 176.117 0.235 0.000 1.101 47 I CA -0.746 60.674 61.300 0.200 0.000 1.031 47 I CB 2.077 40.245 38.000 0.281 0.000 1.231 47 I HN 0.765 nan 8.210 nan 0.000 0.427 48 H N 5.046 124.179 119.070 0.105 0.000 2.652 48 H HA 0.686 5.250 4.556 0.013 0.000 0.298 48 H C -1.324 174.048 175.328 0.074 0.000 1.076 48 H CA -0.571 55.527 56.048 0.083 0.000 1.360 48 H CB 0.987 30.782 29.762 0.055 0.000 1.421 48 H HN 0.501 nan 8.280 nan 0.000 0.464 49 L N 3.650 125.068 121.223 0.325 0.000 2.309 49 L HA 0.340 4.689 4.340 0.014 0.000 0.261 49 L C -0.259 176.674 176.870 0.105 0.000 1.021 49 L CA -1.368 53.558 54.840 0.144 0.000 0.823 49 L CB 2.027 44.133 42.059 0.078 0.000 1.366 49 L HN 0.674 nan 8.230 nan 0.000 0.423 50 N N -0.148 118.558 118.700 0.010 0.000 2.524 50 N HA 0.168 4.917 4.740 0.014 0.000 0.283 50 N C 0.814 176.275 175.510 -0.083 0.000 1.142 50 N CA -0.348 52.688 53.050 -0.024 0.000 0.984 50 N CB 2.286 40.750 38.487 -0.040 0.000 1.155 50 N HN 0.312 nan 8.380 nan 0.000 0.467 51 V N 1.156 120.978 119.914 -0.152 0.000 2.469 51 V HA -0.231 3.898 4.120 0.014 0.000 0.251 51 V C 2.192 178.163 176.094 -0.204 0.000 1.064 51 V CA 2.247 64.369 62.300 -0.297 0.000 1.066 51 V CB -0.944 30.498 31.823 -0.635 0.000 0.667 51 V HN 0.846 nan 8.190 nan 0.000 0.461 52 T N -3.018 111.464 114.554 -0.120 0.000 3.051 52 T HA -0.154 4.205 4.350 0.014 0.000 0.269 52 T C 1.329 175.986 174.700 -0.071 0.000 1.127 52 T CA 1.199 63.258 62.100 -0.068 0.000 1.107 52 T CB -0.362 68.486 68.868 -0.033 0.000 0.898 52 T HN 0.408 nan 8.240 nan 0.000 0.517 53 D N 1.258 121.607 120.400 -0.084 0.000 2.312 53 D HA 0.106 4.755 4.640 0.014 0.000 0.211 53 D C 1.925 178.156 176.300 -0.116 0.000 0.964 53 D CA 0.361 54.310 54.000 -0.086 0.000 0.877 53 D CB -0.178 40.574 40.800 -0.080 0.000 0.924 53 D HN 0.412 nan 8.370 nan 0.000 0.515 54 L N -0.233 120.909 121.223 -0.135 0.000 2.275 54 L HA 0.025 4.373 4.340 0.014 0.000 0.215 54 L C 1.474 178.283 176.870 -0.101 0.000 1.119 54 L CA 0.772 55.520 54.840 -0.154 0.000 0.790 54 L CB -0.520 41.443 42.059 -0.160 0.000 0.919 54 L HN 0.119 nan 8.230 nan 0.000 0.443 55 G N 0.202 108.959 108.800 -0.072 0.000 2.198 55 G HA2 -0.249 3.719 3.960 0.014 0.000 0.257 55 G HA3 -0.249 3.719 3.960 0.014 0.000 0.257 55 G C 0.357 175.234 174.900 -0.038 0.000 1.042 55 G CA -0.067 45.000 45.100 -0.055 0.000 0.791 55 G HN 0.167 nan 8.290 nan 0.000 0.502 56 L N -0.125 121.099 121.223 0.002 0.000 2.592 56 L HA 0.448 4.797 4.340 0.014 0.000 0.227 56 L C 2.283 179.075 176.870 -0.130 0.000 1.127 56 L CA 1.473 56.342 54.840 0.048 0.000 0.884 56 L CB -0.422 41.794 42.059 0.262 0.000 1.065 56 L HN 1.357 nan 8.230 nan 0.000 0.457 57 G N -1.616 107.105 108.800 -0.131 0.000 2.225 57 G HA2 -0.356 3.612 3.960 0.014 0.000 0.254 57 G HA3 -0.356 3.612 3.960 0.014 0.000 0.254 57 G C 0.220 174.970 174.900 -0.251 0.000 0.988 57 G CA 0.068 45.027 45.100 -0.234 0.000 0.625 57 G HN 0.309 nan 8.290 nan 0.000 0.527 58 Y N 2.028 122.316 120.300 -0.020 0.000 2.402 58 Y HA 0.477 5.028 4.550 0.002 0.000 0.333 58 Y C 0.969 176.895 175.900 0.043 0.000 1.076 58 Y CA -0.277 57.836 58.100 0.022 0.000 1.299 58 Y CB 0.575 39.085 38.460 0.084 0.000 1.197 58 Y HN 0.236 nan 8.280 nan 0.000 0.517 59 E N 2.046 122.361 120.200 0.192 0.000 2.223 59 E HA 0.394 4.753 4.350 0.014 0.000 0.282 59 E C -0.140 176.567 176.600 0.177 0.000 1.046 59 E CA -0.249 56.230 56.400 0.132 0.000 0.857 59 E CB 1.208 30.961 29.700 0.089 0.000 1.055 59 E HN 0.594 nan 8.360 nan 0.000 0.409 60 T N 1.383 116.016 114.554 0.131 0.000 2.775 60 T HA 0.163 4.521 4.350 0.014 0.000 0.320 60 T C -0.593 174.152 174.700 0.075 0.000 1.597 60 T CA -0.725 61.460 62.100 0.141 0.000 1.022 60 T CB 0.983 69.986 68.868 0.225 0.000 1.485 60 T HN 0.237 nan 8.240 nan 0.000 0.494 61 K N 0.880 121.326 120.400 0.077 0.000 2.358 61 K HA 0.268 4.596 4.320 0.014 0.000 0.200 61 K C 0.342 176.968 176.600 0.043 0.000 1.030 61 K CA -0.011 56.305 56.287 0.049 0.000 1.097 61 K CB 0.498 33.029 32.500 0.052 0.000 0.862 61 K HN 0.597 nan 8.250 nan 0.000 0.534 62 E N 1.524 121.754 120.200 0.050 0.000 2.404 62 E HA 0.037 4.396 4.350 0.014 0.000 0.261 62 E C -0.160 176.431 176.600 -0.015 0.000 1.074 62 E CA 0.568 56.991 56.400 0.037 0.000 0.917 62 E CB 0.838 30.578 29.700 0.068 0.000 0.965 62 E HN 0.147 nan 8.360 nan 0.000 0.433 63 E N 0.489 120.705 120.200 0.027 0.000 2.370 63 E HA 0.712 5.071 4.350 0.014 0.000 0.259 63 E C -0.563 176.063 176.600 0.044 0.000 0.947 63 E CA -0.850 55.590 56.400 0.065 0.000 0.809 63 E CB 1.802 31.629 29.700 0.212 0.000 1.300 63 E HN 0.369 nan 8.360 nan 0.000 0.419 64 L N -2.688 118.587 121.223 0.087 0.000 2.775 64 L HA 0.563 4.912 4.340 0.014 0.000 0.263 64 L C -1.655 175.264 176.870 0.082 0.000 1.017 64 L CA -1.156 53.725 54.840 0.069 0.000 0.891 64 L CB 1.201 43.313 42.059 0.088 0.000 1.482 64 L HN 0.330 nan 8.230 nan 0.000 0.410 65 I N 2.406 123.014 120.570 0.065 0.000 2.312 65 I HA 0.391 4.570 4.170 0.014 0.000 0.290 65 I C -0.782 175.442 176.117 0.178 0.000 1.008 65 I CA -0.090 61.245 61.300 0.058 0.000 1.226 65 I CB 1.009 38.992 38.000 -0.029 0.000 1.371 65 I HN 0.552 nan 8.210 nan 0.000 0.468 66 F N 7.556 127.547 119.950 0.069 0.000 2.427 66 F HA 0.576 5.112 4.527 0.015 0.000 0.346 66 F C -0.118 175.743 175.800 0.103 0.000 1.120 66 F CA -0.703 57.350 58.000 0.088 0.000 1.033 66 F CB 0.892 39.965 39.000 0.120 0.000 1.126 66 F HN 0.382 nan 8.300 nan 0.000 0.462 67 R N 5.949 126.078 120.500 -0.618 0.000 2.494 67 R HA 0.454 4.803 4.340 0.014 0.000 0.305 67 R C -1.602 174.256 176.300 -0.737 0.000 0.959 67 R CA -0.814 54.969 56.100 -0.527 0.000 0.864 67 R CB 1.704 31.809 30.300 -0.326 0.000 1.159 67 R HN 0.722 nan 8.270 nan 0.000 0.446 68 Y N -1.493 118.462 120.300 -0.575 0.000 2.576 68 Y HA 0.638 5.197 4.550 0.015 0.000 0.346 68 Y C -0.869 174.911 175.900 -0.200 0.000 1.018 68 Y CA -1.657 56.199 58.100 -0.406 0.000 1.050 68 Y CB 0.921 39.237 38.460 -0.240 0.000 1.280 68 Y HN 0.379 nan 8.280 nan 0.000 0.474 69 c N 3.156 121.736 118.600 -0.032 0.000 2.307 69 c HA 0.845 5.423 4.570 0.014 0.000 0.340 69 c C -0.132 174.003 174.090 0.075 0.000 1.275 69 c CA -0.095 56.197 56.329 -0.061 0.000 1.811 69 c CB -0.456 42.013 42.510 -0.068 0.000 2.372 69 c HN 0.894 nan 8.230 nan 0.000 0.531 70 S N 2.228 117.942 115.700 0.024 0.000 2.565 70 S HA 0.953 5.432 4.470 0.014 0.000 0.269 70 S C -0.721 173.896 174.600 0.027 0.000 1.153 70 S CA 0.113 58.367 58.200 0.090 0.000 0.835 70 S CB 1.581 64.920 63.200 0.231 0.000 1.122 70 S HN 2.177 nan 8.310 nan 0.000 0.462 71 G N 0.680 109.502 108.800 0.037 0.000 2.340 71 G HA2 0.418 4.387 3.960 0.014 0.000 0.527 71 G HA3 0.418 4.387 3.960 0.014 0.000 0.527 71 G C -0.531 174.378 174.900 0.014 0.000 1.381 71 G CA -0.253 44.857 45.100 0.016 0.000 1.001 71 G HN 2.006 nan 8.290 nan 0.000 0.626 72 S N -1.826 113.880 115.700 0.009 0.000 2.584 72 S HA 0.560 5.039 4.470 0.014 0.000 0.273 72 S C 0.280 174.883 174.600 0.004 0.000 1.311 72 S CA 0.057 58.262 58.200 0.008 0.000 1.034 72 S CB 1.594 64.798 63.200 0.006 0.000 0.939 72 S HN 1.440 nan 8.310 nan 0.000 0.513 73 c N 2.823 121.427 118.600 0.007 0.000 3.114 73 c HA 0.432 5.010 4.570 0.014 0.000 0.215 73 c C 0.597 174.692 174.090 0.007 0.000 1.759 73 c CA -0.686 55.647 56.329 0.006 0.000 1.455 73 c CB -1.134 41.383 42.510 0.011 0.000 2.528 73 c HN 0.895 nan 8.230 nan 0.000 0.511 74 E N 1.016 121.218 120.200 0.004 0.000 2.320 74 E HA 0.204 4.563 4.350 0.014 0.000 0.189 74 E C 0.572 177.172 176.600 0.001 0.000 1.100 74 E CA 0.083 56.484 56.400 0.002 0.000 1.009 74 E CB 0.061 29.761 29.700 -0.000 0.000 1.145 74 E HN 0.660 nan 8.360 nan 0.000 0.454 75 A N 1.049 123.871 122.820 0.003 0.000 2.277 75 A HA 0.610 4.939 4.320 0.014 0.000 0.318 75 A C 0.279 177.868 177.584 0.008 0.000 1.339 75 A CA -0.570 51.468 52.037 0.003 0.000 0.875 75 A CB 0.650 19.650 19.000 0.001 0.000 1.158 75 A HN 0.130 nan 8.150 nan 0.000 0.514 76 A N 2.352 125.176 122.820 0.007 0.000 2.655 76 A HA 0.267 4.596 4.320 0.014 0.000 0.297 76 A C 0.978 178.574 177.584 0.019 0.000 1.461 76 A CA 0.222 52.267 52.037 0.013 0.000 1.146 76 A CB -0.393 18.610 19.000 0.004 0.000 1.108 76 A HN 0.971 nan 8.150 nan 0.000 0.550 77 E N 2.067 122.283 120.200 0.026 0.000 2.072 77 E HA -0.090 4.268 4.350 0.014 0.000 0.190 77 E C 1.015 177.634 176.600 0.032 0.000 0.982 77 E CA 1.412 57.826 56.400 0.024 0.000 0.803 77 E CB 0.116 29.829 29.700 0.022 0.000 0.755 77 E HN 0.774 nan 8.360 nan 0.000 0.453 78 T N -2.372 112.214 114.554 0.053 0.000 2.952 78 T HA 0.209 4.568 4.350 0.014 0.000 0.286 78 T C 1.136 175.882 174.700 0.075 0.000 1.024 78 T CA -0.896 61.245 62.100 0.068 0.000 1.029 78 T CB 1.461 70.389 68.868 0.099 0.000 1.094 78 T HN -0.140 nan 8.240 nan 0.000 0.515 79 M N 0.416 120.060 119.600 0.074 0.000 2.149 79 M HA -0.041 4.447 4.480 0.014 0.000 0.261 79 M C 1.869 178.219 176.300 0.083 0.000 1.064 79 M CA 1.682 57.019 55.300 0.062 0.000 1.102 79 M CB -1.417 31.218 32.600 0.059 0.000 1.369 79 M HN 0.950 nan 8.290 nan 0.000 0.408 80 Y N 1.455 121.756 120.300 0.001 0.000 2.128 80 Y HA -0.277 4.282 4.550 0.014 0.000 0.284 80 Y C 1.995 177.896 175.900 0.002 0.000 1.154 80 Y CA 2.034 60.135 58.100 0.002 0.000 1.149 80 Y CB -0.343 38.119 38.460 0.002 0.000 0.976 80 Y HN 0.272 nan 8.280 nan 0.000 0.505 81 D N -0.129 120.310 120.400 0.065 0.000 2.183 81 D HA -0.128 4.521 4.640 0.014 0.000 0.203 81 D C 1.974 178.235 176.300 -0.066 0.000 0.969 81 D CA 1.090 55.072 54.000 -0.029 0.000 0.842 81 D CB -0.059 40.782 40.800 0.067 0.000 0.957 81 D HN 0.458 nan 8.370 nan 0.000 0.484 82 K N 0.420 120.801 120.400 -0.031 0.000 2.026 82 K HA -0.056 4.273 4.320 0.014 0.000 0.208 82 K C 2.328 178.890 176.600 -0.062 0.000 1.048 82 K CA 0.620 56.887 56.287 -0.033 0.000 0.929 82 K CB 0.005 32.499 32.500 -0.011 0.000 0.713 82 K HN 0.145 nan 8.250 nan 0.000 0.439 83 I N 1.295 121.813 120.570 -0.087 0.000 2.226 83 I HA -0.295 3.884 4.170 0.014 0.000 0.245 83 I C 2.317 178.344 176.117 -0.151 0.000 1.100 83 I CA 1.103 62.340 61.300 -0.106 0.000 1.374 83 I CB -0.213 37.723 38.000 -0.107 0.000 1.057 83 I HN 0.154 nan 8.210 nan 0.000 0.413 84 L N 0.628 121.703 121.223 -0.245 0.000 2.012 84 L HA -0.281 4.068 4.340 0.014 0.000 0.210 84 L C 2.683 179.478 176.870 -0.125 0.000 1.073 84 L CA 1.628 56.328 54.840 -0.233 0.000 0.748 84 L CB -0.564 41.304 42.059 -0.319 0.000 0.891 84 L HN 0.269 nan 8.230 nan 0.000 0.431 85 K N 0.077 120.419 120.400 -0.097 0.000 2.032 85 K HA -0.210 4.118 4.320 0.014 0.000 0.209 85 K C 1.868 178.439 176.600 -0.049 0.000 1.048 85 K CA 1.752 58.004 56.287 -0.058 0.000 0.927 85 K CB 0.015 32.490 32.500 -0.042 0.000 0.712 85 K HN 0.289 nan 8.250 nan 0.000 0.441 86 N N 0.978 119.647 118.700 -0.051 0.000 2.166 86 N HA -0.134 4.615 4.740 0.014 0.000 0.186 86 N C 1.790 177.277 175.510 -0.039 0.000 1.019 86 N CA 1.016 54.042 53.050 -0.039 0.000 0.856 86 N CB -0.205 38.260 38.487 -0.036 0.000 0.993 86 N HN 0.229 nan 8.380 nan 0.000 0.426 87 L N -0.213 120.979 121.223 -0.052 0.000 2.291 87 L HA -0.007 4.342 4.340 0.014 0.000 0.214 87 L C 2.297 179.144 176.870 -0.038 0.000 1.120 87 L CA 0.592 55.405 54.840 -0.046 0.000 0.799 87 L CB -0.239 41.784 42.059 -0.060 0.000 0.925 87 L HN 0.147 nan 8.230 nan 0.000 0.446 88 S N -0.233 115.442 115.700 -0.041 0.000 2.388 88 S HA -0.045 4.434 4.470 0.014 0.000 0.223 88 S C 2.121 176.707 174.600 -0.023 0.000 1.034 88 S CA 0.577 58.758 58.200 -0.031 0.000 0.963 88 S CB 0.078 63.258 63.200 -0.032 0.000 0.827 88 S HN 0.318 nan 8.310 nan 0.000 0.481 89 R N 1.058 121.544 120.500 -0.023 0.000 2.092 89 R HA 0.002 4.351 4.340 0.014 0.000 0.231 89 R C 2.262 178.553 176.300 -0.015 0.000 1.119 89 R CA 1.520 57.610 56.100 -0.017 0.000 0.970 89 R CB -0.499 29.791 30.300 -0.017 0.000 0.864 89 R HN 0.568 nan 8.270 nan 0.000 0.440 90 S N 0.396 116.086 115.700 -0.018 0.000 2.631 90 S HA 0.034 4.513 4.470 0.014 0.000 0.217 90 S C 0.975 175.566 174.600 -0.014 0.000 0.958 90 S CA -0.113 58.078 58.200 -0.015 0.000 0.920 90 S CB 0.042 63.232 63.200 -0.016 0.000 0.776 90 S HN 0.333 nan 8.310 nan 0.000 0.517 91 R N -0.119 120.372 120.500 -0.014 0.000 3.946 91 R HA -0.220 4.128 4.340 0.014 0.000 0.329 91 R C 0.941 177.233 176.300 -0.013 0.000 1.209 91 R CA 0.895 56.987 56.100 -0.012 0.000 0.909 91 R CB -1.209 29.085 30.300 -0.009 0.000 1.355 91 R HN 0.350 nan 8.270 nan 0.000 0.539 92 R N 0.407 120.897 120.500 -0.016 0.000 2.235 92 R HA 0.266 4.614 4.340 0.014 0.000 0.213 92 R C 0.830 177.121 176.300 -0.016 0.000 1.059 92 R CA 1.122 57.213 56.100 -0.016 0.000 0.997 92 R CB 0.141 30.430 30.300 -0.019 0.000 0.884 92 R HN 0.388 nan 8.270 nan 0.000 0.462 99 G N 1.341 110.166 108.800 0.041 0.000 2.377 99 G HA2 0.603 4.571 3.960 0.014 0.000 0.316 99 G HA3 0.603 4.571 3.960 0.014 0.000 0.316 99 G C -0.488 174.453 174.900 0.069 0.000 1.115 99 G CA -0.206 44.925 45.100 0.052 0.000 0.952 99 G HN 0.488 nan 8.290 nan 0.000 0.441 100 Q N 0.643 120.468 119.800 0.041 0.000 2.308 100 Q HA 0.586 4.935 4.340 0.014 0.000 0.207 100 Q C 0.969 177.007 176.000 0.064 0.000 1.035 100 Q CA -0.441 55.389 55.803 0.046 0.000 1.008 100 Q CB 0.934 29.680 28.738 0.014 0.000 1.168 100 Q HN 0.730 nan 8.270 nan 0.000 0.565 101 A N -0.047 122.811 122.820 0.063 0.000 2.520 101 A HA 0.182 4.511 4.320 0.014 0.000 0.235 101 A C -0.629 176.977 177.584 0.037 0.000 1.065 101 A CA -0.073 51.996 52.037 0.054 0.000 0.764 101 A CB -0.119 18.908 19.000 0.045 0.000 1.002 101 A HN 0.685 nan 8.150 nan 0.000 0.502 102 C N 0.515 119.835 119.300 0.033 0.000 2.802 102 C HA 0.529 4.998 4.460 0.014 0.000 0.307 102 C C 0.460 175.462 174.990 0.019 0.000 1.222 102 C CA -0.900 58.136 59.018 0.028 0.000 1.580 102 C CB 1.062 28.823 27.740 0.035 0.000 2.119 102 C HN 0.971 nan 8.230 nan 0.000 0.479 103 c N 4.375 122.985 118.600 0.017 0.000 2.555 103 c HA 0.604 5.182 4.570 0.014 0.000 0.385 103 c C 0.073 174.166 174.090 0.005 0.000 1.296 103 c CA 0.203 56.534 56.329 0.004 0.000 1.757 103 c CB -1.532 40.982 42.510 0.006 0.000 2.445 103 c HN 0.850 nan 8.230 nan 0.000 0.571 104 R N 5.677 126.166 120.500 -0.019 0.000 2.799 104 R HA 0.579 4.928 4.340 0.014 0.000 0.270 104 R C -2.934 173.307 176.300 -0.098 0.000 1.010 104 R CA -1.868 54.216 56.100 -0.027 0.000 0.916 104 R CB 1.410 31.709 30.300 -0.001 0.000 1.228 104 R HN 0.459 nan 8.270 nan 0.000 0.469 105 P HA 0.058 nan 4.420 nan 0.000 0.276 105 P C 0.626 177.714 177.300 -0.353 0.000 1.230 105 P CA -0.079 62.797 63.100 -0.374 0.000 0.776 105 P CB 0.755 32.046 31.700 -0.682 0.000 0.888 106 V N -0.646 119.073 119.914 -0.325 0.000 3.477 106 V HA 0.720 4.849 4.120 0.014 0.000 0.297 106 V C 0.314 176.273 176.094 -0.224 0.000 1.433 106 V CA 0.005 62.182 62.300 -0.204 0.000 1.052 106 V CB -0.267 31.485 31.823 -0.118 0.000 0.895 106 V HN 0.660 nan 8.190 nan 0.000 0.438 107 A N -0.114 122.465 122.820 -0.402 0.000 2.594 107 A HA 0.834 5.163 4.320 0.014 0.000 0.296 107 A C -1.595 175.695 177.584 -0.491 0.000 1.061 107 A CA -0.394 51.476 52.037 -0.279 0.000 0.689 107 A CB 1.384 20.300 19.000 -0.141 0.000 1.280 107 A HN 0.186 nan 8.150 nan 0.000 0.406 108 F N 0.676 120.607 119.950 -0.032 0.000 2.575 108 F HA 0.511 5.050 4.527 0.021 0.000 0.330 108 F C 0.401 176.171 175.800 -0.050 0.000 1.056 108 F CA -0.350 57.620 58.000 -0.050 0.000 0.964 108 F CB 1.461 40.448 39.000 -0.022 0.000 1.258 108 F HN 0.537 nan 8.300 nan 0.000 0.484 109 D N 0.514 120.988 120.400 0.124 0.000 2.371 109 D HA 0.104 4.752 4.640 0.014 0.000 0.242 109 D C -0.541 175.831 176.300 0.120 0.000 1.218 109 D CA 0.014 54.046 54.000 0.053 0.000 0.945 109 D CB 0.542 41.320 40.800 -0.037 0.000 1.137 109 D HN 0.347 nan 8.370 nan 0.000 0.464 110 D N 0.340 120.806 120.400 0.110 0.000 2.361 110 D HA 0.057 4.706 4.640 0.014 0.000 0.239 110 D C -0.159 176.260 176.300 0.198 0.000 1.200 110 D CA 0.023 54.097 54.000 0.123 0.000 0.915 110 D CB 0.380 41.231 40.800 0.085 0.000 1.170 110 D HN 0.135 nan 8.370 nan 0.000 0.444 111 D N 0.131 120.616 120.400 0.141 0.000 2.419 111 D HA 0.148 4.797 4.640 0.014 0.000 0.236 111 D C -0.114 176.231 176.300 0.074 0.000 1.165 111 D CA -0.004 54.061 54.000 0.109 0.000 0.882 111 D CB 0.517 41.336 40.800 0.031 0.000 1.201 111 D HN 0.054 nan 8.370 nan 0.000 0.443 112 L N 1.167 122.356 121.223 -0.056 0.000 2.343 112 L HA 0.287 4.635 4.340 0.014 0.000 0.278 112 L C -0.625 176.189 176.870 -0.094 0.000 0.996 112 L CA -0.398 54.400 54.840 -0.069 0.000 0.831 112 L CB 1.332 43.306 42.059 -0.142 0.000 1.232 112 L HN 0.298 nan 8.230 nan 0.000 0.413 113 S N 4.469 120.105 115.700 -0.106 0.000 2.578 113 S HA 0.846 5.325 4.470 0.014 0.000 0.283 113 S C -0.551 173.921 174.600 -0.212 0.000 1.195 113 S CA -0.578 57.447 58.200 -0.292 0.000 1.050 113 S CB 1.198 64.142 63.200 -0.426 0.000 1.012 113 S HN 0.556 nan 8.310 nan 0.000 0.511 114 F N -0.604 119.036 119.950 -0.517 0.000 2.631 114 F HA 0.717 5.251 4.527 0.011 0.000 0.308 114 F C -1.729 173.908 175.800 -0.272 0.000 1.097 114 F CA -1.467 56.347 58.000 -0.309 0.000 0.952 114 F CB 0.896 39.801 39.000 -0.159 0.000 1.307 114 F HN 0.464 nan 8.300 nan 0.000 0.450 115 L N 2.790 124.097 121.223 0.138 0.000 2.307 115 L HA 0.400 4.748 4.340 0.014 0.000 0.282 115 L C -0.381 176.658 176.870 0.281 0.000 1.051 115 L CA -0.459 54.494 54.840 0.188 0.000 0.804 115 L CB 1.296 43.522 42.059 0.278 0.000 1.197 115 L HN 0.772 nan 8.230 nan 0.000 0.431 116 D N 0.494 121.024 120.400 0.217 0.000 2.506 116 D HA 0.096 4.744 4.640 0.014 0.000 0.272 116 D C -0.276 176.147 176.300 0.205 0.000 1.214 116 D CA -0.285 53.903 54.000 0.314 0.000 1.067 116 D CB 1.090 42.156 40.800 0.445 0.000 1.117 116 D HN 0.358 nan 8.370 nan 0.000 0.578 117 D N -0.265 120.250 120.400 0.192 0.000 2.676 117 D HA 0.153 4.801 4.640 0.014 0.000 0.239 117 D C -0.251 176.112 176.300 0.106 0.000 1.213 117 D CA 0.132 54.208 54.000 0.127 0.000 0.835 117 D CB -0.386 40.480 40.800 0.109 0.000 1.009 117 D HN 0.273 nan 8.370 nan 0.000 0.479 118 S N -1.526 114.239 115.700 0.108 0.000 2.880 118 S HA 0.313 4.792 4.470 0.014 0.000 0.308 118 S C 0.143 174.763 174.600 0.033 0.000 1.195 118 S CA -0.716 57.528 58.200 0.074 0.000 0.866 118 S CB 0.872 64.133 63.200 0.102 0.000 1.254 118 S HN -0.103 nan 8.310 nan 0.000 0.571 119 L N 1.413 122.641 121.223 0.009 0.000 2.627 119 L HA 0.369 4.718 4.340 0.014 0.000 0.232 119 L C -0.164 176.666 176.870 -0.066 0.000 1.150 119 L CA 0.376 55.199 54.840 -0.029 0.000 0.917 119 L CB -0.731 41.312 42.059 -0.025 0.000 1.104 119 L HN 0.475 nan 8.230 nan 0.000 0.445 120 V N -1.036 118.824 119.914 -0.089 0.000 2.483 120 V HA 0.315 4.444 4.120 0.014 0.000 0.295 120 V C -0.402 175.412 176.094 -0.466 0.000 1.035 120 V CA -0.932 61.233 62.300 -0.225 0.000 0.896 120 V CB 2.124 33.839 31.823 -0.180 0.000 0.986 120 V HN -0.024 nan 8.190 nan 0.000 0.447 121 Y N 4.147 124.080 120.300 -0.611 0.000 2.323 121 Y HA 0.562 5.119 4.550 0.012 0.000 0.331 121 Y C 0.345 175.730 175.900 -0.859 0.000 1.092 121 Y CA -0.933 56.782 58.100 -0.640 0.000 1.150 121 Y CB 0.942 39.201 38.460 -0.334 0.000 1.200 121 Y HN 0.640 nan 8.280 nan 0.000 0.472 122 H N 5.527 124.118 119.070 -0.799 0.000 2.622 122 H HA 0.555 5.117 4.556 0.009 0.000 0.363 122 H C -0.862 173.999 175.328 -0.779 0.000 1.151 122 H CA -0.739 54.774 56.048 -0.892 0.000 1.184 122 H CB 2.171 31.049 29.762 -1.474 0.000 1.643 122 H HN 0.505 nan 8.280 nan 0.000 0.531 123 I N 3.172 123.560 120.570 -0.303 0.000 2.498 123 I HA 0.231 4.410 4.170 0.014 0.000 0.290 123 I C -0.414 175.637 176.117 -0.110 0.000 1.032 123 I CA -0.669 60.512 61.300 -0.198 0.000 1.073 123 I CB 2.396 40.307 38.000 -0.148 0.000 1.251 123 I HN 0.192 nan 8.210 nan 0.000 0.426 124 L N 6.152 127.294 121.223 -0.136 0.000 2.282 124 L HA 0.575 4.923 4.340 0.014 0.000 0.288 124 L C -0.041 176.738 176.870 -0.152 0.000 1.033 124 L CA -0.466 54.253 54.840 -0.202 0.000 0.807 124 L CB 1.448 43.215 42.059 -0.486 0.000 1.209 124 L HN 0.559 nan 8.230 nan 0.000 0.423 125 R N 3.081 123.579 120.500 -0.004 0.000 2.670 125 R HA 0.313 4.662 4.340 0.014 0.000 0.289 125 R C -0.487 175.846 176.300 0.055 0.000 0.965 125 R CA -0.736 55.399 56.100 0.059 0.000 0.899 125 R CB 1.268 31.565 30.300 -0.006 0.000 1.173 125 R HN 0.538 nan 8.270 nan 0.000 0.456 126 K N 3.192 123.592 120.400 -0.001 0.000 3.156 126 K HA -0.198 4.130 4.320 0.014 0.000 0.266 126 K C 0.416 176.903 176.600 -0.189 0.000 0.966 126 K CA 1.141 57.177 56.287 -0.420 0.000 0.719 126 K CB -1.099 30.889 32.500 -0.854 0.000 1.333 126 K HN 0.713 nan 8.250 nan 0.000 0.468 127 H N -2.190 116.895 119.070 0.026 0.000 2.740 127 H HA 0.245 4.811 4.556 0.015 0.000 0.265 127 H C 0.045 175.604 175.328 0.385 0.000 0.978 127 H CA 0.103 56.255 56.048 0.174 0.000 1.198 127 H CB 0.895 30.745 29.762 0.146 0.000 1.467 127 H HN 0.099 nan 8.280 nan 0.000 0.511 128 S N 0.335 115.878 115.700 -0.261 0.000 2.548 128 S HA 0.653 5.132 4.470 0.014 0.000 0.276 128 S C -0.820 173.743 174.600 -0.062 0.000 1.129 128 S CA -0.197 57.855 58.200 -0.248 0.000 0.931 128 S CB 1.347 64.239 63.200 -0.513 0.000 1.068 128 S HN 0.639 nan 8.310 nan 0.000 0.480 129 A N 3.337 126.042 122.820 -0.191 0.000 2.371 129 A HA 0.502 4.830 4.320 0.014 0.000 0.257 129 A C 0.786 178.226 177.584 -0.241 0.000 1.089 129 A CA -0.172 51.699 52.037 -0.276 0.000 0.794 129 A CB 0.396 19.212 19.000 -0.307 0.000 1.029 129 A HN 0.967 nan 8.150 nan 0.000 0.488 130 K N 0.253 120.508 120.400 -0.242 0.000 2.399 130 K HA 0.216 4.544 4.320 0.014 0.000 0.196 130 K C 0.600 177.099 176.600 -0.168 0.000 1.117 130 K CA 0.253 56.441 56.287 -0.164 0.000 0.965 130 K CB 0.360 32.798 32.500 -0.103 0.000 0.983 130 K HN 0.721 nan 8.250 nan 0.000 0.531 131 R N -0.104 120.269 120.500 -0.212 0.000 2.668 131 R HA 0.393 4.742 4.340 0.014 0.000 0.272 131 R C -1.725 174.456 176.300 -0.198 0.000 1.019 131 R CA -0.772 55.223 56.100 -0.174 0.000 0.894 131 R CB 1.867 32.084 30.300 -0.137 0.000 1.228 131 R HN 0.128 nan 8.270 nan 0.000 0.460 132 c N 1.034 119.542 118.600 -0.153 0.000 2.595 132 c HA 0.995 5.574 4.570 0.014 0.000 0.338 132 c C 0.122 174.152 174.090 -0.099 0.000 1.219 132 c CA -0.554 55.693 56.329 -0.137 0.000 1.811 132 c CB 1.598 44.034 42.510 -0.123 0.000 2.313 132 c HN 0.928 nan 8.230 nan 0.000 0.499 133 G N -0.362 108.390 108.800 -0.080 0.000 2.703 133 G HA2 0.525 4.494 3.960 0.014 0.000 0.294 133 G HA3 0.525 4.494 3.960 0.014 0.000 0.294 133 G C -1.571 173.308 174.900 -0.035 0.000 1.451 133 G CA -0.270 44.797 45.100 -0.054 0.000 0.869 133 G HN 0.834 nan 8.290 nan 0.000 0.516 134 c N 1.920 120.507 118.600 -0.021 0.000 2.349 134 c HA 0.622 5.200 4.570 0.014 0.000 0.348 134 c C 0.946 175.036 174.090 0.001 0.000 1.223 134 c CA -0.417 55.908 56.329 -0.006 0.000 1.746 134 c CB -2.225 40.284 42.510 -0.001 0.000 2.360 134 c HN 0.603 nan 8.230 nan 0.000 0.533 135 I N 0.000 120.574 120.570 0.007 0.000 2.984 135 I HA 0.000 4.179 4.170 0.014 0.000 0.288 135 I CA 0.000 61.307 61.300 0.011 0.000 1.566 135 I CB 0.000 38.002 38.000 0.003 0.000 1.214 135 I HN 0.000 nan 8.210 nan 0.000 0.494