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 2arp_1_F DATA FIRST_RESID 65 DATA SEQUENCE TcENVDcGPG KKcRMNKKNK PRcVcAPDcS NITWKGPVcG LDGKTYRNEc DATA SEQUENCE ALLKARcKEQ PELEVQYQGK cKKTcRDVFc PGSSTcVVDQ TNNAYcVTcN DATA SEQUENCE RIcPEPSSSE QSLcGNDGVT YSSAcHLRKA TcLLGRSIGL AYEGKcIK 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 65 T HA 0.000 nan 4.350 nan 0.000 0.228 65 T C 0.000 174.700 174.700 0.000 0.000 1.109 65 T CA 0.000 62.100 62.100 0.000 0.000 1.349 65 T CB 0.000 68.868 68.868 0.000 0.000 0.612 66 c N 0.898 119.498 118.600 0.000 0.000 4.027 66 c HA 0.208 4.779 4.570 0.002 0.000 0.351 66 c C 2.396 176.486 174.090 0.000 0.000 1.634 66 c CA 0.386 56.715 56.329 0.000 0.000 1.897 66 c CB 0.360 42.870 42.510 0.000 0.000 2.949 66 c HN 0.951 nan 8.230 nan 0.000 0.684 67 E N 2.170 122.370 120.200 0.000 0.000 2.114 67 E HA -0.345 4.006 4.350 0.002 0.000 0.199 67 E C 1.314 177.914 176.600 -0.000 0.000 1.008 67 E CA 2.382 58.782 56.400 -0.000 0.000 0.810 67 E CB -0.614 29.087 29.700 -0.000 0.000 0.739 67 E HN 0.844 nan 8.360 nan 0.000 0.456 68 N N 0.205 118.905 118.700 -0.000 0.000 2.392 68 N HA 0.003 4.744 4.740 0.002 0.000 0.177 68 N C -0.277 175.233 175.510 -0.000 0.000 1.066 68 N CA 0.012 53.061 53.050 -0.000 0.000 0.895 68 N CB 0.657 39.144 38.487 -0.000 0.000 0.988 68 N HN -0.041 nan 8.380 nan 0.000 0.457 69 V N 1.658 121.572 119.914 -0.000 0.000 2.488 69 V HA 0.144 4.265 4.120 0.002 0.000 0.277 69 V C -0.474 175.620 176.094 -0.000 0.000 1.046 69 V CA -0.308 61.992 62.300 -0.000 0.000 0.986 69 V CB 0.950 32.773 31.823 -0.000 0.000 0.989 69 V HN 0.276 nan 8.190 nan 0.000 0.475 70 D N 4.050 124.450 120.400 -0.000 0.000 2.549 70 D HA 0.315 4.956 4.640 0.002 0.000 0.251 70 D C 0.196 176.496 176.300 -0.001 0.000 1.153 70 D CA -0.583 53.417 54.000 -0.001 0.000 0.861 70 D CB 1.353 42.152 40.800 -0.001 0.000 1.207 70 D HN 0.519 nan 8.370 nan 0.000 0.543 71 c N 3.118 121.718 118.600 -0.001 0.000 2.589 71 c HA 0.836 5.407 4.570 0.002 0.000 0.307 71 c C 1.256 175.345 174.090 -0.001 0.000 1.328 71 c CA -0.215 56.114 56.329 -0.001 0.000 1.742 71 c CB -1.249 41.261 42.510 -0.001 0.000 2.037 71 c HN 0.882 nan 8.230 nan 0.000 0.592 72 G N 2.471 111.271 108.800 -0.001 0.000 2.860 72 G HA2 -0.061 3.901 3.960 0.002 0.000 0.553 72 G HA3 -0.061 3.901 3.960 0.002 0.000 0.553 72 G C -2.604 172.295 174.900 -0.002 0.000 1.439 72 G CA -0.843 44.256 45.100 -0.002 0.000 0.879 72 G HN 0.293 nan 8.290 nan 0.000 0.545 73 P HA 0.301 nan 4.420 nan 0.000 0.267 73 P C 1.306 178.604 177.300 -0.004 0.000 1.201 73 P CA 1.811 64.909 63.100 -0.003 0.000 0.775 73 P CB 0.193 31.892 31.700 -0.003 0.000 0.854 74 G N 0.623 109.421 108.800 -0.004 0.000 2.245 74 G HA2 -0.278 3.684 3.960 0.002 0.000 0.264 74 G HA3 -0.278 3.684 3.960 0.002 0.000 0.264 74 G C 0.123 175.021 174.900 -0.004 0.000 0.985 74 G CA 0.761 45.858 45.100 -0.005 0.000 0.625 74 G HN 0.632 nan 8.290 nan 0.000 0.536 75 K N -0.518 119.880 120.400 -0.003 0.000 2.435 75 K HA 0.742 5.064 4.320 0.002 0.000 0.251 75 K C -0.652 175.947 176.600 -0.001 0.000 0.954 75 K CA -0.990 55.296 56.287 -0.002 0.000 0.820 75 K CB 1.617 34.116 32.500 -0.002 0.000 1.292 75 K HN -0.014 nan 8.250 nan 0.000 0.436 76 K N 0.536 120.936 120.400 -0.001 0.000 2.482 76 K HA 0.384 4.705 4.320 0.002 0.000 0.257 76 K C -1.162 175.438 176.600 0.000 0.000 0.969 76 K CA -0.736 55.551 56.287 -0.000 0.000 0.842 76 K CB 1.947 34.447 32.500 -0.000 0.000 1.359 76 K HN 0.689 nan 8.250 nan 0.000 0.441 77 c N 2.374 120.974 118.600 0.000 0.000 2.452 77 c HA 0.656 5.227 4.570 0.002 0.000 0.379 77 c C -0.711 173.379 174.090 0.001 0.000 1.275 77 c CA -0.214 56.115 56.329 0.000 0.000 2.056 77 c CB -0.533 41.977 42.510 0.000 0.000 2.506 77 c HN 0.511 nan 8.230 nan 0.000 0.560 78 R N 5.565 126.066 120.500 0.001 0.000 2.584 78 R HA 0.420 4.762 4.340 0.002 0.000 0.276 78 R C -0.868 175.433 176.300 0.001 0.000 1.046 78 R CA -1.018 55.083 56.100 0.001 0.000 0.906 78 R CB 1.095 31.396 30.300 0.001 0.000 1.215 78 R HN 0.662 nan 8.270 nan 0.000 0.449 79 M N 2.850 122.451 119.600 0.001 0.000 2.246 79 M HA 0.073 4.554 4.480 0.002 0.000 0.350 79 M C 0.680 176.980 176.300 0.001 0.000 1.406 79 M CA -0.187 55.113 55.300 0.001 0.000 1.089 79 M CB -0.260 32.341 32.600 0.001 0.000 1.782 79 M HN 0.582 nan 8.290 nan 0.000 0.457 80 N N 4.017 122.717 118.700 0.001 0.000 2.431 80 N HA 0.199 4.941 4.740 0.002 0.000 0.289 80 N C 0.569 176.080 175.510 0.002 0.000 1.277 80 N CA -0.325 52.726 53.050 0.002 0.000 0.972 80 N CB 0.227 38.715 38.487 0.002 0.000 1.143 80 N HN 0.539 nan 8.380 nan 0.000 0.578 81 K N -0.859 119.542 120.400 0.002 0.000 2.103 81 K HA -0.153 4.168 4.320 0.002 0.000 0.207 81 K C 0.445 177.046 176.600 0.001 0.000 1.048 81 K CA 1.405 57.693 56.287 0.002 0.000 0.930 81 K CB -0.375 32.126 32.500 0.002 0.000 0.716 81 K HN 0.683 nan 8.250 nan 0.000 0.444 82 K N 0.436 120.836 120.400 0.001 0.000 2.675 82 K HA 0.253 4.574 4.320 0.002 0.000 0.213 82 K C -0.466 176.135 176.600 0.001 0.000 1.074 82 K CA -0.238 56.050 56.287 0.001 0.000 1.172 82 K CB 0.177 32.678 32.500 0.001 0.000 0.927 82 K HN 0.003 nan 8.250 nan 0.000 0.471 83 N N 0.901 119.602 118.700 0.001 0.000 2.961 83 N HA -0.169 4.572 4.740 0.002 0.000 0.223 83 N C -0.883 174.628 175.510 0.001 0.000 0.866 83 N CA 1.335 54.386 53.050 0.001 0.000 1.030 83 N CB -0.872 37.616 38.487 0.001 0.000 1.037 83 N HN 0.474 nan 8.380 nan 0.000 0.608 84 K N 1.707 122.108 120.400 0.001 0.000 2.237 84 K HA 0.251 4.572 4.320 0.002 0.000 0.270 84 K C -2.299 174.302 176.600 0.001 0.000 1.015 84 K CA -1.197 55.091 56.287 0.001 0.000 0.949 84 K CB 0.501 33.002 32.500 0.001 0.000 0.976 84 K HN 0.055 nan 8.250 nan 0.000 0.472 85 P HA 0.111 nan 4.420 nan 0.000 0.276 85 P C -0.883 176.418 177.300 0.001 0.000 1.243 85 P CA -0.037 63.063 63.100 0.001 0.000 0.768 85 P CB 0.830 32.530 31.700 0.001 0.000 0.856 86 R N 2.448 122.949 120.500 0.001 0.000 2.744 86 R HA 0.435 4.776 4.340 0.002 0.000 0.279 86 R C -0.782 175.518 176.300 0.001 0.000 0.977 86 R CA -0.635 55.466 56.100 0.001 0.000 0.906 86 R CB 1.588 31.889 30.300 0.002 0.000 1.197 86 R HN 0.462 nan 8.270 nan 0.000 0.463 87 c N 2.398 120.999 118.600 0.001 0.000 2.369 87 c HA 0.590 5.161 4.570 0.002 0.000 0.358 87 c C 0.657 174.748 174.090 0.001 0.000 1.274 87 c CA -0.593 55.736 56.329 0.001 0.000 1.935 87 c CB 0.403 42.914 42.510 0.000 0.000 2.431 87 c HN 0.550 nan 8.230 nan 0.000 0.545 88 V N 1.149 121.063 119.914 0.001 0.000 3.001 88 V HA 0.623 4.744 4.120 0.002 0.000 0.314 88 V C -0.029 176.065 176.094 0.001 0.000 1.099 88 V CA -0.840 61.461 62.300 0.002 0.000 0.989 88 V CB 0.838 32.663 31.823 0.003 0.000 1.040 88 V HN 0.890 nan 8.190 nan 0.000 0.434 89 c N 2.918 121.518 118.600 0.001 0.000 2.642 89 c HA 0.663 5.234 4.570 0.002 0.000 0.420 89 c C 0.957 175.046 174.090 -0.001 0.000 1.349 89 c CA 0.903 57.232 56.329 -0.000 0.000 1.821 89 c CB -0.382 42.128 42.510 -0.000 0.000 2.637 89 c HN 1.461 nan 8.230 nan 0.000 0.605 90 A N 5.011 127.830 122.820 -0.002 0.000 3.411 90 A HA 0.430 4.751 4.320 0.002 0.000 0.238 90 A C -2.367 175.214 177.584 -0.004 0.000 1.140 90 A CA -0.562 51.473 52.037 -0.002 0.000 0.980 90 A CB -0.063 18.936 19.000 -0.001 0.000 1.371 90 A HN 0.717 nan 8.150 nan 0.000 0.700 91 P HA 0.177 nan 4.420 nan 0.000 0.272 91 P C -0.758 176.538 177.300 -0.006 0.000 1.230 91 P CA 0.143 63.238 63.100 -0.009 0.000 0.788 91 P CB 0.765 32.456 31.700 -0.015 0.000 0.949 92 D N 1.120 121.517 120.400 -0.005 0.000 2.344 92 D HA 0.056 4.697 4.640 0.002 0.000 0.253 92 D C -0.153 176.146 176.300 -0.002 0.000 1.255 92 D CA -0.153 53.845 54.000 -0.003 0.000 0.894 92 D CB -0.424 40.375 40.800 -0.002 0.000 1.067 92 D HN 0.172 nan 8.370 nan 0.000 0.492 93 c N 2.805 121.404 118.600 -0.001 0.000 2.647 93 c HA 0.126 4.697 4.570 0.002 0.000 0.296 93 c C 1.980 176.070 174.090 0.001 0.000 1.403 93 c CA -0.123 56.206 56.329 0.000 0.000 1.781 93 c CB -1.480 41.030 42.510 -0.001 0.000 2.464 93 c HN 0.678 nan 8.230 nan 0.000 0.559 94 S N 0.623 116.324 115.700 0.001 0.000 2.524 94 S HA 0.004 4.476 4.470 0.002 0.000 0.216 94 S C 0.425 175.027 174.600 0.003 0.000 0.987 94 S CA 0.088 58.289 58.200 0.001 0.000 0.909 94 S CB -0.447 62.754 63.200 0.000 0.000 0.781 94 S HN 0.846 nan 8.310 nan 0.000 0.521 95 N N 0.667 119.371 118.700 0.007 0.000 2.725 95 N HA 0.343 5.084 4.740 0.002 0.000 0.248 95 N C -1.272 174.251 175.510 0.022 0.000 1.402 95 N CA -0.573 52.484 53.050 0.012 0.000 0.766 95 N CB 0.589 39.083 38.487 0.012 0.000 1.223 95 N HN 0.208 nan 8.380 nan 0.000 0.515 96 I N 1.368 121.951 120.570 0.022 0.000 2.325 96 I HA 0.108 4.279 4.170 0.002 0.000 0.291 96 I C 1.270 177.416 176.117 0.050 0.000 1.019 96 I CA -0.332 60.993 61.300 0.042 0.000 1.302 96 I CB 1.611 39.632 38.000 0.036 0.000 1.401 96 I HN 0.368 nan 8.210 nan 0.000 0.485 97 T N 5.154 119.759 114.554 0.086 0.000 2.732 97 T HA -0.129 4.222 4.350 0.002 0.000 0.261 97 T C 0.445 175.234 174.700 0.149 0.000 1.040 97 T CA 0.808 62.970 62.100 0.103 0.000 1.145 97 T CB 0.015 68.954 68.868 0.118 0.000 0.866 97 T HN 0.570 nan 8.240 nan 0.000 0.427 98 W N 3.076 124.386 121.300 0.017 0.000 2.419 98 W HA 0.150 4.811 4.660 0.001 0.000 0.312 98 W C 0.045 176.575 176.519 0.018 0.000 1.323 98 W CA -0.719 56.639 57.345 0.022 0.000 1.293 98 W CB 0.525 30.004 29.460 0.032 0.000 1.324 98 W HN 0.039 nan 8.180 nan 0.000 0.512 99 K N 4.119 124.102 120.400 -0.694 0.000 2.393 99 K HA 0.138 4.460 4.320 0.002 0.000 0.193 99 K C 1.025 177.253 176.600 -0.620 0.000 1.026 99 K CA 0.137 56.113 56.287 -0.517 0.000 1.064 99 K CB 0.449 32.732 32.500 -0.362 0.000 0.833 99 K HN 0.502 nan 8.250 nan 0.000 0.521 100 G N 2.327 110.407 108.800 -1.199 0.000 2.568 100 G HA2 0.374 4.335 3.960 0.002 0.000 0.293 100 G HA3 0.374 4.335 3.960 0.002 0.000 0.293 100 G C -2.734 172.183 174.900 0.028 0.000 1.347 100 G CA -1.301 43.460 45.100 -0.566 0.000 1.039 100 G HN -0.130 nan 8.290 nan 0.000 0.523 101 P HA 0.285 nan 4.420 nan 0.000 0.269 101 P C -0.193 177.356 177.300 0.416 0.000 1.217 101 P CA -0.142 63.116 63.100 0.263 0.000 0.783 101 P CB 1.065 32.872 31.700 0.178 0.000 0.898 102 V N -1.605 118.463 119.914 0.256 0.000 3.078 102 V HA 0.588 4.709 4.120 0.002 0.000 0.311 102 V C -1.074 175.040 176.094 0.033 0.000 1.138 102 V CA -0.998 61.392 62.300 0.151 0.000 1.007 102 V CB 1.828 33.736 31.823 0.142 0.000 1.045 102 V HN 0.725 nan 8.190 nan 0.000 0.432 103 c N 2.923 121.407 118.600 -0.194 0.000 2.264 103 c HA 0.872 5.443 4.570 0.002 0.000 0.324 103 c C 1.009 174.949 174.090 -0.249 0.000 1.267 103 c CA 0.510 56.631 56.329 -0.348 0.000 1.618 103 c CB -0.426 41.479 42.510 -1.009 0.000 2.278 103 c HN 1.502 nan 8.230 nan 0.000 0.499 104 G N 4.521 113.322 108.800 0.003 0.000 2.572 104 G HA2 0.384 4.345 3.960 0.002 0.000 0.261 104 G HA3 0.384 4.345 3.960 0.002 0.000 0.261 104 G C 0.710 175.607 174.900 -0.005 0.000 1.197 104 G CA -0.647 44.472 45.100 0.032 0.000 0.870 104 G HN 0.904 nan 8.290 nan 0.000 0.548 105 L N 0.235 121.474 121.223 0.027 0.000 2.353 105 L HA -0.066 4.275 4.340 0.002 0.000 0.220 105 L C 2.081 179.059 176.870 0.180 0.000 1.133 105 L CA 1.109 56.010 54.840 0.102 0.000 0.798 105 L CB -0.179 41.921 42.059 0.070 0.000 0.922 105 L HN 0.684 nan 8.230 nan 0.000 0.445 106 D N -0.571 119.918 120.400 0.149 0.000 2.363 106 D HA -0.024 4.618 4.640 0.002 0.000 0.226 106 D C 1.465 177.872 176.300 0.179 0.000 1.020 106 D CA 0.767 54.864 54.000 0.161 0.000 0.892 106 D CB -0.205 40.681 40.800 0.144 0.000 0.900 106 D HN 0.219 nan 8.370 nan 0.000 0.531 107 G N 0.386 109.273 108.800 0.144 0.000 2.143 107 G HA2 -0.343 3.618 3.960 0.002 0.000 0.248 107 G HA3 -0.343 3.618 3.960 0.002 0.000 0.248 107 G C 0.106 174.990 174.900 -0.026 0.000 0.991 107 G CA 0.387 45.501 45.100 0.022 0.000 0.689 107 G HN 0.666 nan 8.290 nan 0.000 0.522 108 K N 0.483 120.877 120.400 -0.010 0.000 2.164 108 K HA 0.580 4.901 4.320 0.002 0.000 0.258 108 K C -0.089 176.398 176.600 -0.188 0.000 0.951 108 K CA -0.448 55.758 56.287 -0.136 0.000 0.844 108 K CB 0.913 33.264 32.500 -0.248 0.000 1.099 108 K HN -0.002 nan 8.250 nan 0.000 0.435 109 T N 3.555 117.970 114.554 -0.232 0.000 2.794 109 T HA 0.212 4.563 4.350 0.002 0.000 0.296 109 T C -0.981 173.540 174.700 -0.299 0.000 0.949 109 T CA 0.096 62.102 62.100 -0.157 0.000 1.101 109 T CB -0.016 68.798 68.868 -0.091 0.000 0.905 109 T HN 0.301 nan 8.240 nan 0.000 0.516 110 Y N 1.423 121.713 120.300 -0.017 0.000 2.420 110 Y HA 0.427 4.979 4.550 0.004 0.000 0.334 110 Y C 1.384 177.298 175.900 0.022 0.000 1.094 110 Y CA -1.326 56.775 58.100 0.002 0.000 1.126 110 Y CB 1.129 39.591 38.460 0.003 0.000 1.217 110 Y HN 0.439 nan 8.280 nan 0.000 0.462 111 R N 1.804 122.385 120.500 0.135 0.000 2.105 111 R HA -0.142 4.199 4.340 0.002 0.000 0.239 111 R C -0.710 175.646 176.300 0.094 0.000 1.135 111 R CA 1.903 58.054 56.100 0.084 0.000 0.967 111 R CB -0.353 29.978 30.300 0.052 0.000 0.861 111 R HN 0.980 nan 8.270 nan 0.000 0.442 112 N N -3.597 115.180 118.700 0.128 0.000 3.179 112 N HA 0.043 4.784 4.740 0.002 0.000 0.250 112 N C -0.349 175.231 175.510 0.116 0.000 1.507 112 N CA -0.627 52.484 53.050 0.102 0.000 0.883 112 N CB 0.308 38.813 38.487 0.031 0.000 1.435 112 N HN -0.093 nan 8.380 nan 0.000 0.532 113 E N -0.722 119.539 120.200 0.102 0.000 2.208 113 E HA -0.130 4.222 4.350 0.002 0.000 0.193 113 E C 1.082 177.682 176.600 0.000 0.000 0.988 113 E CA 0.965 57.399 56.400 0.056 0.000 0.828 113 E CB -0.030 29.726 29.700 0.093 0.000 0.763 113 E HN 0.569 nan 8.360 nan 0.000 0.478 114 c N 0.113 118.721 118.600 0.014 0.000 2.432 114 c HA -0.064 4.507 4.570 0.002 0.000 0.277 114 c C 2.838 176.925 174.090 -0.005 0.000 1.249 114 c CA 1.310 57.639 56.329 0.000 0.000 1.725 114 c CB -1.036 41.478 42.510 0.007 0.000 2.028 114 c HN 0.596 nan 8.230 nan 0.000 0.477 115 A N -0.022 122.817 122.820 0.031 0.000 1.908 115 A HA -0.168 4.153 4.320 0.002 0.000 0.218 115 A C 2.186 179.745 177.584 -0.042 0.000 1.181 115 A CA 1.965 54.045 52.037 0.073 0.000 0.627 115 A CB -0.849 18.263 19.000 0.188 0.000 0.818 115 A HN 0.748 nan 8.150 nan 0.000 0.445 116 L N -0.548 120.534 121.223 -0.235 0.000 2.046 116 L HA -0.122 4.219 4.340 0.002 0.000 0.208 116 L C 2.348 179.019 176.870 -0.332 0.000 1.077 116 L CA 1.407 55.852 54.840 -0.658 0.000 0.747 116 L CB -0.220 41.456 42.059 -0.638 0.000 0.896 116 L HN 0.417 nan 8.230 nan 0.000 0.432 117 L N -0.116 121.004 121.223 -0.171 0.000 2.083 117 L HA -0.252 4.090 4.340 0.002 0.000 0.209 117 L C 2.669 179.495 176.870 -0.073 0.000 1.083 117 L CA 1.573 56.351 54.840 -0.102 0.000 0.752 117 L CB -0.582 41.442 42.059 -0.058 0.000 0.899 117 L HN 0.328 nan 8.230 nan 0.000 0.433 118 K N 0.430 120.797 120.400 -0.054 0.000 2.057 118 K HA -0.166 4.155 4.320 0.002 0.000 0.206 118 K C 2.176 178.765 176.600 -0.018 0.000 1.050 118 K CA 1.259 57.532 56.287 -0.023 0.000 0.935 118 K CB -0.070 32.431 32.500 0.002 0.000 0.715 118 K HN 0.249 nan 8.250 nan 0.000 0.439 119 A N 1.685 124.488 122.820 -0.029 0.000 1.933 119 A HA -0.206 4.116 4.320 0.002 0.000 0.218 119 A C 2.129 179.695 177.584 -0.030 0.000 1.175 119 A CA 1.667 53.703 52.037 -0.002 0.000 0.628 119 A CB -0.610 18.412 19.000 0.037 0.000 0.814 119 A HN 0.435 nan 8.150 nan 0.000 0.444 120 R N -0.604 119.849 120.500 -0.078 0.000 2.073 120 R HA -0.189 4.152 4.340 0.002 0.000 0.234 120 R C 2.334 178.615 176.300 -0.032 0.000 1.134 120 R CA 1.988 58.052 56.100 -0.060 0.000 0.952 120 R CB -0.915 29.336 30.300 -0.081 0.000 0.850 120 R HN 0.583 nan 8.270 nan 0.000 0.433 121 c N 0.651 119.234 118.600 -0.028 0.000 2.446 121 c HA 0.014 4.585 4.570 0.002 0.000 0.277 121 c C 2.599 176.685 174.090 -0.007 0.000 1.275 121 c CA 1.049 57.369 56.329 -0.016 0.000 1.727 121 c CB -0.617 41.885 42.510 -0.014 0.000 2.010 121 c HN 0.549 nan 8.230 nan 0.000 0.486 122 K N 0.133 120.532 120.400 -0.002 0.000 2.098 122 K HA -0.059 4.262 4.320 0.002 0.000 0.203 122 K C 2.106 178.711 176.600 0.010 0.000 1.051 122 K CA 1.823 58.114 56.287 0.006 0.000 0.957 122 K CB -0.009 32.500 32.500 0.014 0.000 0.738 122 K HN 0.856 nan 8.250 nan 0.000 0.447 123 E N -1.883 118.324 120.200 0.012 0.000 2.505 123 E HA 0.035 4.387 4.350 0.002 0.000 0.212 123 E C -0.180 176.428 176.600 0.015 0.000 0.825 123 E CA -0.269 56.141 56.400 0.018 0.000 1.333 123 E CB 0.601 30.320 29.700 0.032 0.000 1.319 123 E HN -0.001 nan 8.360 nan 0.000 0.658 124 Q N 0.939 120.744 119.800 0.008 0.000 2.891 124 Q HA 0.250 4.592 4.340 0.002 0.000 0.242 124 Q C -2.388 173.607 176.000 -0.008 0.000 0.959 124 Q CA -1.866 53.940 55.803 0.005 0.000 0.707 124 Q CB 2.062 30.809 28.738 0.014 0.000 1.283 124 Q HN 0.069 nan 8.270 nan 0.000 0.480 125 P HA -0.185 nan 4.420 nan 0.000 0.221 125 P C 0.474 177.765 177.300 -0.016 0.000 1.145 125 P CA 1.230 64.323 63.100 -0.012 0.000 0.795 125 P CB 0.417 32.112 31.700 -0.008 0.000 0.775 126 E N -1.180 119.013 120.200 -0.013 0.000 2.465 126 E HA 0.095 4.447 4.350 0.002 0.000 0.195 126 E C 0.387 176.977 176.600 -0.018 0.000 1.028 126 E CA -0.486 55.906 56.400 -0.014 0.000 0.899 126 E CB -0.217 29.478 29.700 -0.008 0.000 1.032 126 E HN 0.195 nan 8.360 nan 0.000 0.468 127 L N 2.197 123.404 121.223 -0.027 0.000 2.499 127 L HA 0.037 4.379 4.340 0.002 0.000 0.273 127 L C -0.054 176.777 176.870 -0.064 0.000 1.195 127 L CA 0.642 55.457 54.840 -0.041 0.000 0.882 127 L CB 0.209 42.226 42.059 -0.070 0.000 1.133 127 L HN -0.081 nan 8.230 nan 0.000 0.483 128 E N 2.760 122.927 120.200 -0.056 0.000 2.416 128 E HA 0.402 4.753 4.350 0.002 0.000 0.273 128 E C -1.246 175.310 176.600 -0.074 0.000 0.935 128 E CA -1.221 55.142 56.400 -0.062 0.000 0.784 128 E CB 1.912 31.592 29.700 -0.034 0.000 1.301 128 E HN 0.348 nan 8.360 nan 0.000 0.454 129 V N 2.670 122.539 119.914 -0.075 0.000 2.485 129 V HA -0.108 4.014 4.120 0.002 0.000 0.287 129 V C 1.107 177.158 176.094 -0.072 0.000 1.022 129 V CA 0.811 63.063 62.300 -0.081 0.000 1.067 129 V CB 0.476 32.263 31.823 -0.059 0.000 0.967 129 V HN 0.738 nan 8.190 nan 0.000 0.479 130 Q N 5.064 124.798 119.800 -0.110 0.000 2.396 130 Q HA 0.196 4.538 4.340 0.002 0.000 0.220 130 Q C 0.050 176.084 176.000 0.057 0.000 0.900 130 Q CA 0.235 56.022 55.803 -0.027 0.000 0.925 130 Q CB 0.567 29.316 28.738 0.017 0.000 1.065 130 Q HN 0.794 nan 8.270 nan 0.000 0.535 131 Y N -1.915 118.329 120.300 -0.093 0.000 2.677 131 Y HA 0.480 5.031 4.550 0.001 0.000 0.334 131 Y C -1.326 174.480 175.900 -0.157 0.000 1.196 131 Y CA -1.647 56.373 58.100 -0.134 0.000 1.059 131 Y CB 0.837 39.218 38.460 -0.132 0.000 1.315 131 Y HN -0.196 nan 8.280 nan 0.000 0.455 132 Q N 1.285 121.041 119.800 -0.073 0.000 2.260 132 Q HA 0.578 4.919 4.340 0.002 0.000 0.238 132 Q C 0.200 176.152 176.000 -0.080 0.000 0.948 132 Q CA 0.113 55.688 55.803 -0.379 0.000 0.895 132 Q CB 1.495 29.553 28.738 -1.133 0.000 1.218 132 Q HN 1.265 nan 8.270 nan 0.000 0.470 133 G N 1.007 109.865 108.800 0.098 0.000 2.685 133 G HA2 -0.209 3.752 3.960 0.002 0.000 0.387 133 G HA3 -0.209 3.752 3.960 0.002 0.000 0.387 133 G C -1.088 173.910 174.900 0.164 0.000 1.324 133 G CA -0.918 44.328 45.100 0.242 0.000 0.878 133 G HN 0.483 nan 8.290 nan 0.000 0.527 134 K N -0.926 119.563 120.400 0.148 0.000 2.219 134 K HA 0.422 4.744 4.320 0.002 0.000 0.258 134 K C 0.699 177.349 176.600 0.083 0.000 1.008 134 K CA -0.144 56.192 56.287 0.081 0.000 0.928 134 K CB 0.577 33.119 32.500 0.069 0.000 0.983 134 K HN 0.610 nan 8.250 nan 0.000 0.484 135 c N 2.392 120.983 118.600 -0.015 0.000 2.657 135 c HA 0.133 4.704 4.570 0.002 0.000 0.420 135 c C 0.534 174.682 174.090 0.097 0.000 1.323 135 c CA -0.314 56.009 56.329 -0.010 0.000 1.894 135 c CB -0.557 41.883 42.510 -0.116 0.000 2.681 135 c HN 0.550 nan 8.230 nan 0.000 0.613 136 K N 2.166 122.670 120.400 0.172 0.000 2.340 136 K HA 0.493 4.814 4.320 0.002 0.000 0.244 136 K C -0.770 175.855 176.600 0.042 0.000 0.973 136 K CA -0.746 55.596 56.287 0.091 0.000 0.828 136 K CB 1.479 34.018 32.500 0.065 0.000 1.226 136 K HN 0.490 nan 8.250 nan 0.000 0.437 137 K N 1.452 121.867 120.400 0.025 0.000 2.138 137 K HA 0.326 4.648 4.320 0.002 0.000 0.263 137 K C -0.208 176.396 176.600 0.007 0.000 0.965 137 K CA -0.028 56.271 56.287 0.019 0.000 0.868 137 K CB 1.188 33.700 32.500 0.020 0.000 1.083 137 K HN 0.951 nan 8.250 nan 0.000 0.443 138 T N -1.463 113.096 114.554 0.007 0.000 0.541 138 T HA -0.212 4.139 4.350 0.002 0.000 0.774 138 T C 0.653 175.334 174.700 -0.032 0.000 0.992 138 T CA 0.123 62.220 62.100 -0.004 0.000 4.077 138 T CB -1.280 67.586 68.868 -0.004 0.000 2.303 138 T HN 0.736 nan 8.240 nan 0.000 0.398 139 c N 2.261 120.837 118.600 -0.040 0.000 2.697 139 c HA 0.290 4.861 4.570 0.002 0.000 0.267 139 c C 2.714 176.762 174.090 -0.070 0.000 1.278 139 c CA 0.370 56.653 56.329 -0.076 0.000 1.708 139 c CB -1.720 40.752 42.510 -0.063 0.000 1.860 139 c HN 0.905 nan 8.230 nan 0.000 0.589 140 R N 1.660 122.135 120.500 -0.043 0.000 2.083 140 R HA -0.132 4.209 4.340 0.002 0.000 0.237 140 R C 0.393 176.674 176.300 -0.031 0.000 1.137 140 R CA 1.701 57.784 56.100 -0.029 0.000 0.951 140 R CB -0.054 30.237 30.300 -0.015 0.000 0.851 140 R HN 0.411 nan 8.270 nan 0.000 0.434 141 D N 0.043 120.419 120.400 -0.041 0.000 2.463 141 D HA 0.136 4.777 4.640 0.002 0.000 0.224 141 D C -0.821 175.441 176.300 -0.064 0.000 1.174 141 D CA -0.012 53.970 54.000 -0.030 0.000 0.829 141 D CB 0.998 41.793 40.800 -0.009 0.000 0.993 141 D HN -0.047 nan 8.370 nan 0.000 0.497 142 V N 1.502 121.338 119.914 -0.130 0.000 2.435 142 V HA 0.331 4.453 4.120 0.002 0.000 0.290 142 V C -0.558 175.450 176.094 -0.144 0.000 1.030 142 V CA -0.989 61.143 62.300 -0.280 0.000 0.881 142 V CB 1.745 33.237 31.823 -0.552 0.000 0.983 142 V HN 0.003 nan 8.190 nan 0.000 0.445 143 F N 5.451 125.250 119.950 -0.253 0.000 2.375 143 F HA 0.547 5.075 4.527 0.002 0.000 0.361 143 F C 0.186 175.892 175.800 -0.157 0.000 1.117 143 F CA -0.764 57.136 58.000 -0.166 0.000 1.037 143 F CB 0.474 39.404 39.000 -0.117 0.000 1.192 143 F HN 0.443 nan 8.300 nan 0.000 0.452 144 c N 8.333 126.472 118.600 -0.768 0.000 2.527 144 c HA 0.416 4.987 4.570 0.002 0.000 0.396 144 c C -1.744 171.809 174.090 -0.895 0.000 1.289 144 c CA -0.884 55.066 56.329 -0.631 0.000 2.047 144 c CB 0.114 42.410 42.510 -0.357 0.000 2.568 144 c HN 0.633 nan 8.230 nan 0.000 0.573 145 P HA 0.343 nan 4.420 nan 0.000 0.274 145 P C 0.629 177.790 177.300 -0.230 0.000 1.237 145 P CA 0.965 63.856 63.100 -0.348 0.000 0.793 145 P CB 0.469 32.079 31.700 -0.149 0.000 0.977 146 G N 1.985 110.706 108.800 -0.131 0.000 2.634 146 G HA2 -0.340 3.621 3.960 0.002 0.000 0.309 146 G HA3 -0.340 3.621 3.960 0.002 0.000 0.309 146 G C 0.938 175.787 174.900 -0.086 0.000 1.265 146 G CA 1.000 46.056 45.100 -0.073 0.000 0.998 146 G HN 0.806 nan 8.290 nan 0.000 0.551 147 S N -0.037 115.625 115.700 -0.063 0.000 2.605 147 S HA 0.467 4.938 4.470 0.002 0.000 0.217 147 S C 1.143 175.703 174.600 -0.068 0.000 0.958 147 S CA 0.959 59.126 58.200 -0.054 0.000 0.919 147 S CB -0.329 62.850 63.200 -0.034 0.000 0.780 147 S HN 2.060 nan 8.310 nan 0.000 0.507 148 S N 1.773 117.418 115.700 -0.091 0.000 2.603 148 S HA 0.575 5.047 4.470 0.002 0.000 0.268 148 S C 0.169 174.704 174.600 -0.108 0.000 1.317 148 S CA -0.034 58.114 58.200 -0.086 0.000 1.012 148 S CB 0.854 64.005 63.200 -0.081 0.000 0.926 148 S HN 0.635 nan 8.310 nan 0.000 0.539 149 T N -1.813 112.694 114.554 -0.080 0.000 2.865 149 T HA 0.533 4.884 4.350 0.002 0.000 0.294 149 T C -0.508 174.152 174.700 -0.066 0.000 1.119 149 T CA -0.928 61.123 62.100 -0.083 0.000 1.007 149 T CB 0.900 69.735 68.868 -0.055 0.000 1.225 149 T HN 0.894 nan 8.240 nan 0.000 0.515 150 c N 2.778 121.333 118.600 -0.075 0.000 2.388 150 c HA 0.844 5.415 4.570 0.002 0.000 0.362 150 c C 0.300 174.380 174.090 -0.017 0.000 1.266 150 c CA 0.072 56.362 56.329 -0.065 0.000 2.028 150 c CB -0.967 41.472 42.510 -0.118 0.000 2.440 150 c HN 0.925 nan 8.230 nan 0.000 0.547 151 V N 5.531 125.464 119.914 0.031 0.000 3.074 151 V HA 0.904 5.025 4.120 0.002 0.000 0.314 151 V C -0.314 175.839 176.094 0.098 0.000 1.117 151 V CA -0.548 61.780 62.300 0.046 0.000 1.014 151 V CB 1.268 33.113 31.823 0.037 0.000 1.057 151 V HN 0.955 nan 8.190 nan 0.000 0.438 152 V N 0.145 120.106 119.914 0.079 0.000 2.630 152 V HA 0.765 4.886 4.120 0.002 0.000 0.305 152 V C -0.061 176.095 176.094 0.103 0.000 1.046 152 V CA -0.273 62.098 62.300 0.118 0.000 0.934 152 V CB 1.251 33.117 31.823 0.071 0.000 1.003 152 V HN 1.185 nan 8.190 nan 0.000 0.451 153 D N 2.974 123.462 120.400 0.147 0.000 2.475 153 D HA 0.115 4.757 4.640 0.002 0.000 0.286 153 D C 1.310 177.639 176.300 0.048 0.000 1.205 153 D CA 0.196 54.229 54.000 0.056 0.000 1.092 153 D CB 0.229 41.047 40.800 0.029 0.000 1.147 153 D HN 0.601 nan 8.370 nan 0.000 0.575 154 Q N -0.805 119.010 119.800 0.025 0.000 2.291 154 Q HA -0.090 4.251 4.340 0.002 0.000 0.205 154 Q C 0.723 176.742 176.000 0.031 0.000 0.970 154 Q CA 1.655 57.469 55.803 0.018 0.000 0.876 154 Q CB -0.794 27.947 28.738 0.005 0.000 0.935 154 Q HN 0.596 nan 8.270 nan 0.000 0.455 155 T N -2.490 112.094 114.554 0.049 0.000 3.228 155 T HA 0.245 4.597 4.350 0.002 0.000 0.278 155 T C 0.244 174.976 174.700 0.055 0.000 1.014 155 T CA -0.038 62.090 62.100 0.046 0.000 0.904 155 T CB -0.303 68.592 68.868 0.045 0.000 1.110 155 T HN 0.512 nan 8.240 nan 0.000 0.541 156 N N 1.093 119.830 118.700 0.062 0.000 2.901 156 N HA -0.146 4.595 4.740 0.002 0.000 0.248 156 N C -1.052 174.502 175.510 0.072 0.000 1.044 156 N CA 0.109 53.194 53.050 0.058 0.000 0.847 156 N CB -0.788 37.721 38.487 0.036 0.000 1.127 156 N HN 0.502 nan 8.380 nan 0.000 0.562 157 N N 0.996 119.767 118.700 0.118 0.000 2.514 157 N HA 0.313 5.055 4.740 0.002 0.000 0.277 157 N C 0.099 175.678 175.510 0.116 0.000 1.126 157 N CA 0.382 53.497 53.050 0.108 0.000 0.978 157 N CB 1.393 39.984 38.487 0.172 0.000 1.106 157 N HN 0.294 nan 8.380 nan 0.000 0.461 158 A N 2.737 125.552 122.820 -0.009 0.000 2.363 158 A HA 0.483 4.804 4.320 0.002 0.000 0.270 158 A C -1.054 176.440 177.584 -0.151 0.000 1.121 158 A CA -0.129 51.897 52.037 -0.018 0.000 0.800 158 A CB 0.074 19.015 19.000 -0.098 0.000 1.052 158 A HN 0.654 nan 8.150 nan 0.000 0.493 159 Y N -0.028 120.335 120.300 0.105 0.000 2.442 159 Y HA 0.392 4.943 4.550 0.001 0.000 0.344 159 Y C -0.104 175.839 175.900 0.071 0.000 0.976 159 Y CA -0.539 57.649 58.100 0.146 0.000 1.040 159 Y CB 2.132 40.636 38.460 0.074 0.000 1.228 159 Y HN 0.665 nan 8.280 nan 0.000 0.451 160 c N 4.419 123.152 118.600 0.222 0.000 2.285 160 c HA 0.776 5.347 4.570 0.002 0.000 0.335 160 c C 0.123 174.262 174.090 0.082 0.000 1.267 160 c CA -0.770 55.610 56.329 0.085 0.000 1.762 160 c CB -1.022 41.521 42.510 0.055 0.000 2.365 160 c HN 0.601 nan 8.230 nan 0.000 0.527 161 V N 1.698 121.632 119.914 0.034 0.000 3.160 161 V HA 0.760 4.881 4.120 0.002 0.000 0.310 161 V C -0.377 175.711 176.094 -0.011 0.000 1.181 161 V CA -0.398 61.915 62.300 0.021 0.000 1.047 161 V CB 1.878 33.712 31.823 0.019 0.000 1.068 161 V HN 0.603 nan 8.190 nan 0.000 0.441 162 T N 1.550 116.094 114.554 -0.015 0.000 2.821 162 T HA 0.383 4.734 4.350 0.002 0.000 0.307 162 T C -0.137 174.547 174.700 -0.026 0.000 1.034 162 T CA -0.085 62.000 62.100 -0.024 0.000 0.953 162 T CB 0.149 69.003 68.868 -0.024 0.000 0.968 162 T HN 0.959 nan 8.240 nan 0.000 0.462 163 c N 4.330 122.913 118.600 -0.028 0.000 2.648 163 c HA 0.207 4.779 4.570 0.002 0.000 0.419 163 c C 1.395 175.464 174.090 -0.035 0.000 1.352 163 c CA -0.910 55.399 56.329 -0.033 0.000 1.816 163 c CB -1.103 41.388 42.510 -0.032 0.000 2.598 163 c HN 0.874 nan 8.230 nan 0.000 0.598 164 N N 1.555 120.230 118.700 -0.042 0.000 2.492 164 N HA 0.125 4.866 4.740 0.002 0.000 0.260 164 N C 0.647 176.127 175.510 -0.050 0.000 1.215 164 N CA 0.337 53.360 53.050 -0.046 0.000 0.923 164 N CB 0.464 38.919 38.487 -0.054 0.000 1.092 164 N HN 0.537 nan 8.380 nan 0.000 0.448 165 R N 1.897 122.369 120.500 -0.046 0.000 2.487 165 R HA 0.410 4.752 4.340 0.002 0.000 0.272 165 R C -0.380 175.886 176.300 -0.057 0.000 0.928 165 R CA -0.119 55.954 56.100 -0.045 0.000 1.077 165 R CB 0.448 30.732 30.300 -0.028 0.000 1.265 165 R HN 0.564 nan 8.270 nan 0.000 0.537 166 I N 0.888 121.421 120.570 -0.061 0.000 2.304 166 I HA 0.215 4.387 4.170 0.002 0.000 0.291 166 I C -0.564 175.491 176.117 -0.104 0.000 1.018 166 I CA -0.501 60.760 61.300 -0.064 0.000 1.260 166 I CB 1.384 39.359 38.000 -0.042 0.000 1.390 166 I HN 0.062 nan 8.210 nan 0.000 0.475 167 c N 7.361 125.875 118.600 -0.144 0.000 2.364 167 c HA 0.427 4.998 4.570 0.002 0.000 0.324 167 c C -2.134 171.897 174.090 -0.098 0.000 1.234 167 c CA -1.292 54.897 56.329 -0.235 0.000 1.417 167 c CB 1.439 43.547 42.510 -0.671 0.000 2.101 167 c HN 0.519 nan 8.230 nan 0.000 0.466 168 P HA 0.177 nan 4.420 nan 0.000 0.268 168 P C -0.334 177.046 177.300 0.133 0.000 1.205 168 P CA 0.175 63.299 63.100 0.039 0.000 0.771 168 P CB 0.549 32.266 31.700 0.028 0.000 0.858 169 E N 3.554 123.831 120.200 0.129 0.000 2.194 169 E HA 0.233 4.584 4.350 0.002 0.000 0.284 169 E C -1.917 174.734 176.600 0.085 0.000 1.035 169 E CA -1.639 54.847 56.400 0.144 0.000 0.836 169 E CB -0.092 29.659 29.700 0.085 0.000 1.070 169 E HN 0.357 nan 8.360 nan 0.000 0.401 170 P HA 0.085 nan 4.420 nan 0.000 0.274 170 P C 0.435 177.747 177.300 0.020 0.000 1.231 170 P CA -0.288 62.838 63.100 0.044 0.000 0.790 170 P CB 0.681 32.406 31.700 0.041 0.000 0.951 171 S N -1.054 114.656 115.700 0.017 0.000 2.605 171 S HA 0.191 4.662 4.470 0.002 0.000 0.217 171 S C 0.721 175.324 174.600 0.004 0.000 0.958 171 S CA 0.212 58.418 58.200 0.009 0.000 0.919 171 S CB -0.607 62.599 63.200 0.010 0.000 0.780 171 S HN 0.617 nan 8.310 nan 0.000 0.507 172 S N 0.247 115.950 115.700 0.005 0.000 2.998 172 S HA 0.657 5.128 4.470 0.002 0.000 0.323 172 S C 0.088 174.687 174.600 -0.001 0.000 1.141 172 S CA -0.204 57.997 58.200 0.002 0.000 0.873 172 S CB 0.968 64.172 63.200 0.006 0.000 1.315 172 S HN 0.099 nan 8.310 nan 0.000 0.637 173 S N -0.027 115.674 115.700 0.001 0.000 2.629 173 S HA 0.286 4.757 4.470 0.002 0.000 0.236 173 S C 0.811 175.418 174.600 0.012 0.000 1.010 173 S CA -0.379 57.822 58.200 0.000 0.000 0.981 173 S CB 0.009 63.208 63.200 -0.003 0.000 0.919 173 S HN 0.703 nan 8.310 nan 0.000 0.514 174 E N 1.850 122.059 120.200 0.014 0.000 2.265 174 E HA -0.107 4.244 4.350 0.002 0.000 0.196 174 E C 1.509 178.125 176.600 0.027 0.000 0.996 174 E CA 0.794 57.206 56.400 0.020 0.000 0.832 174 E CB -0.061 29.649 29.700 0.017 0.000 0.756 174 E HN 0.553 nan 8.360 nan 0.000 0.491 175 Q N 0.228 120.045 119.800 0.028 0.000 2.360 175 Q HA 0.106 4.448 4.340 0.002 0.000 0.202 175 Q C 0.178 176.205 176.000 0.044 0.000 0.915 175 Q CA -0.228 55.598 55.803 0.037 0.000 0.943 175 Q CB 0.661 29.425 28.738 0.044 0.000 1.064 175 Q HN -0.002 nan 8.270 nan 0.000 0.511 176 S N 0.851 116.572 115.700 0.035 0.000 2.558 176 S HA 0.126 4.598 4.470 0.002 0.000 0.287 176 S C -0.152 174.482 174.600 0.055 0.000 1.321 176 S CA 0.401 58.623 58.200 0.038 0.000 1.048 176 S CB 0.339 63.551 63.200 0.020 0.000 0.844 176 S HN 0.214 nan 8.310 nan 0.000 0.512 177 L N 1.313 122.579 121.223 0.070 0.000 2.434 177 L HA 0.493 4.834 4.340 0.002 0.000 0.260 177 L C -0.801 176.092 176.870 0.039 0.000 0.983 177 L CA -0.730 54.148 54.840 0.062 0.000 0.820 177 L CB 2.026 44.131 42.059 0.078 0.000 1.361 177 L HN 0.669 nan 8.230 nan 0.000 0.410 178 c N 1.938 120.480 118.600 -0.097 0.000 2.264 178 c HA 0.770 5.341 4.570 0.002 0.000 0.324 178 c C 0.843 174.827 174.090 -0.176 0.000 1.267 178 c CA -0.447 55.743 56.329 -0.231 0.000 1.618 178 c CB -0.188 41.904 42.510 -0.697 0.000 2.278 178 c HN 0.888 nan 8.230 nan 0.000 0.499 179 G N 4.698 113.522 108.800 0.040 0.000 2.572 179 G HA2 0.151 4.112 3.960 0.002 0.000 0.261 179 G HA3 0.151 4.112 3.960 0.002 0.000 0.261 179 G C 0.787 175.676 174.900 -0.018 0.000 1.197 179 G CA -0.281 44.871 45.100 0.086 0.000 0.870 179 G HN 0.840 nan 8.290 nan 0.000 0.548 180 N N 0.642 119.335 118.700 -0.011 0.000 2.272 180 N HA -0.134 4.607 4.740 0.002 0.000 0.185 180 N C 1.621 177.136 175.510 0.010 0.000 1.014 180 N CA 1.429 54.473 53.050 -0.010 0.000 0.870 180 N CB -0.006 38.481 38.487 -0.000 0.000 0.975 180 N HN 0.718 nan 8.380 nan 0.000 0.433 181 D N -0.581 119.841 120.400 0.038 0.000 2.378 181 D HA 0.019 4.661 4.640 0.002 0.000 0.227 181 D C 1.231 177.537 176.300 0.011 0.000 1.012 181 D CA 0.758 54.782 54.000 0.039 0.000 0.905 181 D CB -0.603 40.243 40.800 0.077 0.000 0.895 181 D HN 0.226 nan 8.370 nan 0.000 0.532 182 G N -0.778 108.015 108.800 -0.012 0.000 2.162 182 G HA2 -0.251 3.710 3.960 0.002 0.000 0.260 182 G HA3 -0.251 3.710 3.960 0.002 0.000 0.260 182 G C 0.085 174.938 174.900 -0.079 0.000 0.976 182 G CA 0.290 45.367 45.100 -0.037 0.000 0.655 182 G HN 0.416 nan 8.290 nan 0.000 0.533 183 V N 1.264 121.113 119.914 -0.109 0.000 2.439 183 V HA 0.557 4.678 4.120 0.002 0.000 0.282 183 V C 0.809 176.663 176.094 -0.400 0.000 1.039 183 V CA -0.052 62.074 62.300 -0.290 0.000 0.913 183 V CB 1.709 33.271 31.823 -0.436 0.000 0.983 183 V HN 0.263 nan 8.190 nan 0.000 0.460 184 T N 5.483 119.815 114.554 -0.369 0.000 2.729 184 T HA 0.434 4.785 4.350 0.002 0.000 0.296 184 T C -0.637 173.813 174.700 -0.417 0.000 0.928 184 T CA 0.257 62.190 62.100 -0.278 0.000 1.045 184 T CB -0.164 68.614 68.868 -0.151 0.000 0.902 184 T HN 0.418 nan 8.240 nan 0.000 0.500 185 Y N 0.990 121.259 120.300 -0.052 0.000 2.361 185 Y HA 0.268 4.819 4.550 0.002 0.000 0.332 185 Y C 1.730 177.583 175.900 -0.077 0.000 1.101 185 Y CA -0.688 57.384 58.100 -0.046 0.000 1.137 185 Y CB 1.516 39.979 38.460 0.005 0.000 1.207 185 Y HN 0.575 nan 8.280 nan 0.000 0.463 186 S N 0.648 116.319 115.700 -0.050 0.000 2.453 186 S HA -0.037 4.434 4.470 0.002 0.000 0.231 186 S C 0.258 174.863 174.600 0.008 0.000 1.005 186 S CA 0.914 59.026 58.200 -0.146 0.000 0.949 186 S CB -0.174 62.750 63.200 -0.459 0.000 0.774 186 S HN 0.712 nan 8.310 nan 0.000 0.510 187 S N -1.331 114.466 115.700 0.161 0.000 2.611 187 S HA 0.712 5.184 4.470 0.002 0.000 0.268 187 S C 0.562 175.261 174.600 0.164 0.000 1.156 187 S CA -0.309 58.005 58.200 0.190 0.000 0.817 187 S CB 0.964 64.330 63.200 0.276 0.000 1.122 187 S HN 0.054 nan 8.310 nan 0.000 0.466 188 A N 0.259 123.127 122.820 0.080 0.000 1.940 188 A HA -0.042 4.279 4.320 0.002 0.000 0.219 188 A C 2.458 180.032 177.584 -0.016 0.000 1.176 188 A CA 1.930 53.975 52.037 0.014 0.000 0.631 188 A CB -1.583 17.417 19.000 -0.001 0.000 0.814 188 A HN 1.284 nan 8.150 nan 0.000 0.446 189 c N -0.884 117.712 118.600 -0.006 0.000 2.413 189 c HA -0.167 4.404 4.570 0.002 0.000 0.276 189 c C 2.619 176.620 174.090 -0.148 0.000 1.236 189 c CA 1.648 57.919 56.329 -0.096 0.000 1.735 189 c CB -1.536 40.888 42.510 -0.144 0.000 2.031 189 c HN 0.754 nan 8.230 nan 0.000 0.474 190 H N -0.155 118.906 119.070 -0.014 0.000 2.353 190 H HA -0.096 4.462 4.556 0.002 0.000 0.300 190 H C 1.888 177.137 175.328 -0.132 0.000 1.090 190 H CA 2.037 58.097 56.048 0.021 0.000 1.327 190 H CB -0.374 29.473 29.762 0.142 0.000 1.383 190 H HN 0.462 nan 8.280 nan 0.000 0.508 191 L N 0.924 122.020 121.223 -0.211 0.000 2.056 191 L HA -0.088 4.253 4.340 0.002 0.000 0.207 191 L C 1.991 178.618 176.870 -0.405 0.000 1.078 191 L CA 1.532 55.927 54.840 -0.741 0.000 0.749 191 L CB -0.325 41.380 42.059 -0.591 0.000 0.901 191 L HN 0.005 nan 8.230 nan 0.000 0.433 192 R N -0.245 120.122 120.500 -0.222 0.000 2.096 192 R HA -0.195 4.147 4.340 0.002 0.000 0.235 192 R C 2.352 178.574 176.300 -0.129 0.000 1.127 192 R CA 1.741 57.749 56.100 -0.153 0.000 0.968 192 R CB -0.413 29.820 30.300 -0.111 0.000 0.861 192 R HN 0.407 nan 8.270 nan 0.000 0.440 193 K N 0.778 121.106 120.400 -0.121 0.000 2.026 193 K HA -0.126 4.196 4.320 0.002 0.000 0.208 193 K C 2.076 178.642 176.600 -0.058 0.000 1.048 193 K CA 1.534 57.773 56.287 -0.081 0.000 0.929 193 K CB -0.147 32.308 32.500 -0.075 0.000 0.713 193 K HN 0.165 nan 8.250 nan 0.000 0.439 194 A N 0.531 123.312 122.820 -0.065 0.000 1.972 194 A HA -0.130 4.192 4.320 0.002 0.000 0.219 194 A C 2.149 179.703 177.584 -0.049 0.000 1.169 194 A CA 2.117 54.145 52.037 -0.016 0.000 0.635 194 A CB -0.929 18.110 19.000 0.064 0.000 0.810 194 A HN 0.475 nan 8.150 nan 0.000 0.446 195 T N -1.164 113.325 114.554 -0.107 0.000 2.701 195 T HA -0.190 4.161 4.350 0.002 0.000 0.263 195 T C 1.984 176.652 174.700 -0.052 0.000 1.040 195 T CA 1.453 63.502 62.100 -0.085 0.000 1.147 195 T CB -0.803 67.997 68.868 -0.113 0.000 0.865 195 T HN 0.608 nan 8.240 nan 0.000 0.426 196 c N 1.142 119.709 118.600 -0.055 0.000 2.413 196 c HA -0.019 4.552 4.570 0.002 0.000 0.276 196 c C 2.682 176.755 174.090 -0.027 0.000 1.236 196 c CA 0.659 56.965 56.329 -0.039 0.000 1.735 196 c CB -1.532 40.951 42.510 -0.044 0.000 2.031 196 c HN 0.534 nan 8.230 nan 0.000 0.474 197 L N 0.130 121.339 121.223 -0.024 0.000 2.083 197 L HA -0.117 4.224 4.340 0.002 0.000 0.209 197 L C 2.480 179.346 176.870 -0.007 0.000 1.083 197 L CA 1.049 55.882 54.840 -0.013 0.000 0.752 197 L CB -0.771 41.285 42.059 -0.004 0.000 0.899 197 L HN 0.370 nan 8.230 nan 0.000 0.433 198 L N 0.222 121.442 121.223 -0.004 0.000 2.083 198 L HA -0.067 4.275 4.340 0.002 0.000 0.209 198 L C 1.537 178.404 176.870 -0.005 0.000 1.083 198 L CA 2.086 56.927 54.840 0.001 0.000 0.752 198 L CB -0.555 41.507 42.059 0.005 0.000 0.899 198 L HN 0.399 nan 8.230 nan 0.000 0.433 199 G N -0.968 107.827 108.800 -0.009 0.000 2.184 199 G HA2 -0.215 3.747 3.960 0.002 0.000 0.206 199 G HA3 -0.215 3.747 3.960 0.002 0.000 0.206 199 G C 0.306 175.206 174.900 -0.000 0.000 0.995 199 G CA 0.084 45.180 45.100 -0.006 0.000 0.651 199 G HN 0.706 nan 8.290 nan 0.000 0.511 200 R N -0.971 119.526 120.500 -0.005 0.000 2.690 200 R HA 0.661 5.002 4.340 0.002 0.000 0.269 200 R C -0.353 175.939 176.300 -0.014 0.000 1.037 200 R CA -0.311 55.788 56.100 -0.002 0.000 0.877 200 R CB 0.204 30.507 30.300 0.004 0.000 1.255 200 R HN 0.203 nan 8.270 nan 0.000 0.467 201 S N 1.020 116.711 115.700 -0.016 0.000 2.558 201 S HA 0.096 4.567 4.470 0.002 0.000 0.288 201 S C 1.028 175.614 174.600 -0.024 0.000 1.318 201 S CA -0.141 58.042 58.200 -0.028 0.000 1.056 201 S CB 0.314 63.500 63.200 -0.024 0.000 0.853 201 S HN 0.509 nan 8.310 nan 0.000 0.505 202 I N 1.348 121.894 120.570 -0.040 0.000 2.900 202 I HA 0.304 4.476 4.170 0.002 0.000 0.251 202 I C 1.213 177.315 176.117 -0.026 0.000 1.102 202 I CA 0.634 61.919 61.300 -0.026 0.000 1.457 202 I CB -0.451 37.526 38.000 -0.038 0.000 1.285 202 I HN 0.862 nan 8.210 nan 0.000 0.459 203 G N 1.767 110.538 108.800 -0.048 0.000 2.692 203 G HA2 -0.153 3.809 3.960 0.002 0.000 0.686 203 G HA3 -0.153 3.809 3.960 0.002 0.000 0.686 203 G C -1.131 173.744 174.900 -0.042 0.000 1.243 203 G CA -0.890 44.186 45.100 -0.040 0.000 0.782 203 G HN 0.127 nan 8.290 nan 0.000 0.625 204 L N 1.963 123.163 121.223 -0.039 0.000 2.313 204 L HA 0.707 5.048 4.340 0.002 0.000 0.282 204 L C 1.619 178.462 176.870 -0.046 0.000 1.092 204 L CA 1.163 55.976 54.840 -0.044 0.000 0.831 204 L CB 0.941 42.985 42.059 -0.025 0.000 1.159 204 L HN 1.504 nan 8.230 nan 0.000 0.442 205 A N 5.311 128.059 122.820 -0.120 0.000 1.898 205 A HA 0.145 4.467 4.320 0.002 0.000 0.214 205 A C -0.166 177.404 177.584 -0.024 0.000 1.183 205 A CA 1.632 53.592 52.037 -0.129 0.000 0.622 205 A CB -0.326 18.495 19.000 -0.299 0.000 0.824 205 A HN 0.851 nan 8.150 nan 0.000 0.444 206 Y N -3.689 116.629 120.300 0.030 0.000 2.687 206 Y HA 0.567 5.118 4.550 0.002 0.000 0.338 206 Y C -0.921 174.996 175.900 0.029 0.000 1.189 206 Y CA -1.799 56.315 58.100 0.024 0.000 1.097 206 Y CB 0.043 38.514 38.460 0.018 0.000 1.342 206 Y HN 0.103 nan 8.280 nan 0.000 0.461 207 E N 1.240 121.564 120.200 0.207 0.000 2.404 207 E HA 0.473 4.824 4.350 0.002 0.000 0.261 207 E C 0.354 177.075 176.600 0.201 0.000 1.074 207 E CA 0.865 57.347 56.400 0.138 0.000 0.917 207 E CB 0.686 30.445 29.700 0.098 0.000 0.965 207 E HN 1.183 nan 8.360 nan 0.000 0.433 208 G N 1.446 110.323 108.800 0.128 0.000 2.655 208 G HA2 -0.203 3.758 3.960 0.002 0.000 0.680 208 G HA3 -0.203 3.758 3.960 0.002 0.000 0.680 208 G C -0.962 174.007 174.900 0.115 0.000 1.302 208 G CA -0.904 44.271 45.100 0.126 0.000 0.872 208 G HN 0.406 nan 8.290 nan 0.000 0.540 209 K N -0.725 119.733 120.400 0.095 0.000 2.295 209 K HA 0.408 4.729 4.320 0.002 0.000 0.270 209 K C 0.785 177.468 176.600 0.138 0.000 1.011 209 K CA -0.191 56.135 56.287 0.065 0.000 0.953 209 K CB 0.593 33.115 32.500 0.037 0.000 0.956 209 K HN 0.629 nan 8.250 nan 0.000 0.477 210 c N 3.178 121.816 118.600 0.065 0.000 2.611 210 c HA 0.020 4.591 4.570 0.002 0.000 0.416 210 c C 0.809 174.999 174.090 0.167 0.000 1.366 210 c CA -0.506 55.896 56.329 0.122 0.000 1.761 210 c CB -0.858 41.653 42.510 0.002 0.000 2.619 210 c HN 0.520 nan 8.230 nan 0.000 0.606 211 I N 3.829 124.548 120.570 0.249 0.000 2.395 211 I HA 0.247 4.418 4.170 0.002 0.000 0.289 211 I C 0.461 176.625 176.117 0.078 0.000 1.023 211 I CA 0.193 61.562 61.300 0.115 0.000 1.350 211 I CB 0.438 38.467 38.000 0.048 0.000 1.409 211 I HN 0.748 nan 8.210 nan 0.000 0.507 212 K N 0.000 120.425 120.400 0.041 0.000 2.780 212 K HA 0.000 4.321 4.320 0.002 0.000 0.191 212 K CA 0.000 56.303 56.287 0.026 0.000 0.838 212 K CB 0.000 32.508 32.500 0.013 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543