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 1xlp_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LESVTAELKP NSRLCCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 K N 1.911 122.307 120.400 -0.006 0.000 2.368 2 K HA 0.477 4.797 4.320 0.000 0.000 0.282 2 K C -1.149 175.414 176.600 -0.062 0.000 1.035 2 K CA 0.032 56.309 56.287 -0.016 0.000 0.973 2 K CB 0.356 32.852 32.500 -0.008 0.000 0.957 2 K HN 0.476 nan 8.250 nan 0.000 0.474 3 V N 4.653 124.539 119.914 -0.047 0.000 2.577 3 V HA 0.277 4.397 4.120 0.000 0.000 0.303 3 V C -0.616 175.429 176.094 -0.082 0.000 1.042 3 V CA -1.025 61.197 62.300 -0.131 0.000 0.872 3 V CB 1.967 33.734 31.823 -0.093 0.000 0.998 3 V HN 0.474 nan 8.190 nan 0.000 0.423 4 V N 5.071 124.867 119.914 -0.197 0.000 2.417 4 V HA 0.512 4.632 4.120 0.000 0.000 0.291 4 V C -1.176 174.818 176.094 -0.166 0.000 1.024 4 V CA -0.684 61.570 62.300 -0.078 0.000 0.861 4 V CB 1.623 33.408 31.823 -0.064 0.000 0.985 4 V HN 0.754 nan 8.190 nan 0.000 0.436 5 Y N 3.232 123.515 120.300 -0.029 0.000 2.328 5 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 5 Y C 0.040 175.938 175.900 -0.003 0.000 0.966 5 Y CA -0.861 57.228 58.100 -0.017 0.000 1.136 5 Y CB 1.870 40.328 38.460 -0.004 0.000 1.170 5 Y HN 0.361 nan 8.280 nan 0.000 0.470 6 V N 3.466 123.447 119.914 0.112 0.000 2.398 6 V HA 0.420 4.540 4.120 0.000 0.000 0.286 6 V C 0.063 176.202 176.094 0.075 0.000 1.026 6 V CA -0.711 61.631 62.300 0.070 0.000 0.868 6 V CB 1.422 33.264 31.823 0.032 0.000 0.982 6 V HN 0.835 nan 8.190 nan 0.000 0.443 7 S N 2.212 117.941 115.700 0.049 0.000 2.681 7 S HA 0.246 4.716 4.470 0.000 0.000 0.270 7 S C 1.166 175.792 174.600 0.042 0.000 1.209 7 S CA -0.390 57.837 58.200 0.045 0.000 0.988 7 S CB 0.695 63.870 63.200 -0.042 0.000 1.006 7 S HN 0.903 nan 8.310 nan 0.000 0.558 8 H N 2.267 121.327 119.070 -0.017 0.000 2.251 8 H HA -0.166 4.390 4.556 0.000 0.000 0.294 8 H C 1.620 176.929 175.328 -0.032 0.000 1.078 8 H CA 2.523 58.568 56.048 -0.006 0.000 1.246 8 H CB -0.531 29.231 29.762 -0.001 0.000 1.358 8 H HN 0.795 nan 8.280 nan 0.000 0.488 9 D N -0.532 119.916 120.400 0.079 0.000 2.315 9 D HA -0.067 4.573 4.640 0.000 0.000 0.211 9 D C 1.499 177.768 176.300 -0.052 0.000 0.977 9 D CA 1.507 55.508 54.000 0.002 0.000 0.894 9 D CB -0.784 39.982 40.800 -0.056 0.000 0.910 9 D HN 0.691 nan 8.370 nan 0.000 0.490 10 G N -1.376 107.389 108.800 -0.058 0.000 2.163 10 G HA2 -0.211 3.749 3.960 0.000 0.000 0.213 10 G HA3 -0.211 3.749 3.960 0.000 0.000 0.213 10 G C 0.224 175.103 174.900 -0.035 0.000 0.991 10 G CA 0.160 45.231 45.100 -0.048 0.000 0.653 10 G HN 0.504 nan 8.290 nan 0.000 0.518 11 T N 0.893 115.419 114.554 -0.046 0.000 2.897 11 T HA 0.532 4.882 4.350 0.000 0.000 0.294 11 T C 0.395 175.096 174.700 0.002 0.000 1.004 11 T CA 0.016 62.094 62.100 -0.037 0.000 1.106 11 T CB 1.785 70.603 68.868 -0.084 0.000 0.949 11 T HN 0.452 nan 8.240 nan 0.000 0.520 12 R N 1.936 122.446 120.500 0.017 0.000 2.445 12 R HA 0.465 4.805 4.340 0.000 0.000 0.308 12 R C -0.839 175.495 176.300 0.056 0.000 0.961 12 R CA -0.814 55.310 56.100 0.040 0.000 0.862 12 R CB 0.721 31.038 30.300 0.028 0.000 1.144 12 R HN 0.435 nan 8.270 nan 0.000 0.447 13 R N 2.635 123.190 120.500 0.092 0.000 2.532 13 R HA 0.203 4.543 4.340 0.000 0.000 0.297 13 R C -1.276 175.103 176.300 0.131 0.000 0.984 13 R CA -0.618 55.538 56.100 0.094 0.000 0.884 13 R CB 2.153 32.502 30.300 0.081 0.000 1.182 13 R HN 0.744 nan 8.270 nan 0.000 0.442 14 E N 4.463 124.716 120.200 0.089 0.000 2.171 14 E HA 0.504 4.854 4.350 0.000 0.000 0.271 14 E C -0.972 175.677 176.600 0.081 0.000 0.916 14 E CA -0.506 55.947 56.400 0.088 0.000 0.774 14 E CB 1.211 30.940 29.700 0.048 0.000 1.128 14 E HN 0.387 nan 8.360 nan 0.000 0.403 15 L N 2.618 123.904 121.223 0.105 0.000 2.333 15 L HA 0.429 4.769 4.340 0.000 0.000 0.263 15 L C -0.813 176.091 176.870 0.057 0.000 1.014 15 L CA -1.156 53.733 54.840 0.080 0.000 0.820 15 L CB 2.050 44.178 42.059 0.114 0.000 1.352 15 L HN 0.550 nan 8.230 nan 0.000 0.421 16 D N 1.344 121.767 120.400 0.038 0.000 2.454 16 D HA 0.390 5.030 4.640 0.000 0.000 0.225 16 D C -1.048 175.268 176.300 0.027 0.000 1.081 16 D CA -0.182 53.834 54.000 0.026 0.000 0.864 16 D CB 1.315 42.126 40.800 0.018 0.000 1.040 16 D HN 0.060 nan 8.370 nan 0.000 0.517 17 V N 3.007 122.938 119.914 0.028 0.000 2.394 17 V HA 0.681 4.801 4.120 0.000 0.000 0.282 17 V C 0.927 177.031 176.094 0.016 0.000 1.031 17 V CA -1.023 61.293 62.300 0.027 0.000 0.881 17 V CB 1.058 32.905 31.823 0.039 0.000 0.982 17 V HN 0.689 nan 8.190 nan 0.000 0.451 18 A N 3.624 126.452 122.820 0.014 0.000 2.346 18 A HA 0.420 4.740 4.320 0.000 0.000 0.252 18 A C 0.100 177.689 177.584 0.009 0.000 1.089 18 A CA -0.494 51.549 52.037 0.010 0.000 0.797 18 A CB 0.057 19.062 19.000 0.008 0.000 1.047 18 A HN 0.833 nan 8.150 nan 0.000 0.494 19 D N -0.284 120.121 120.400 0.008 0.000 2.400 19 D HA 0.380 5.020 4.640 0.000 0.000 0.238 19 D C 1.397 177.701 176.300 0.007 0.000 1.157 19 D CA 1.711 55.715 54.000 0.007 0.000 0.889 19 D CB 0.299 41.104 40.800 0.007 0.000 1.199 19 D HN 1.129 nan 8.370 nan 0.000 0.436 20 G N -0.268 108.536 108.800 0.006 0.000 2.212 20 G HA2 -0.264 3.696 3.960 0.000 0.000 0.266 20 G HA3 -0.264 3.696 3.960 0.000 0.000 0.266 20 G C 0.286 175.190 174.900 0.006 0.000 0.978 20 G CA 0.447 45.550 45.100 0.005 0.000 0.632 20 G HN 0.493 nan 8.290 nan 0.000 0.537 21 V N 2.087 122.006 119.914 0.008 0.000 2.465 21 V HA 0.604 4.724 4.120 0.000 0.000 0.279 21 V C 1.074 177.177 176.094 0.014 0.000 1.045 21 V CA 0.011 62.318 62.300 0.011 0.000 0.938 21 V CB 1.550 33.382 31.823 0.015 0.000 0.986 21 V HN 0.926 nan 8.190 nan 0.000 0.467 22 S N 4.947 120.656 115.700 0.015 0.000 2.601 22 S HA 0.390 4.860 4.470 0.000 0.000 0.271 22 S C 0.914 175.537 174.600 0.039 0.000 1.305 22 S CA -0.643 57.567 58.200 0.017 0.000 1.022 22 S CB 0.789 63.995 63.200 0.010 0.000 0.940 22 S HN 0.539 nan 8.310 nan 0.000 0.525 23 L N 1.462 122.712 121.223 0.045 0.000 2.265 23 L HA -0.093 4.247 4.340 0.000 0.000 0.215 23 L C 2.653 179.620 176.870 0.162 0.000 1.117 23 L CA 0.923 55.831 54.840 0.114 0.000 0.782 23 L CB -0.486 41.593 42.059 0.033 0.000 0.914 23 L HN 0.772 nan 8.230 nan 0.000 0.441 24 M N 0.058 119.703 119.600 0.074 0.000 2.098 24 M HA -0.194 4.286 4.480 0.000 0.000 0.262 24 M C 2.136 178.444 176.300 0.013 0.000 1.072 24 M CA 1.858 57.182 55.300 0.040 0.000 1.133 24 M CB -0.442 32.161 32.600 0.005 0.000 1.344 24 M HN 0.266 nan 8.290 nan 0.000 0.414 25 Q N 0.036 119.843 119.800 0.011 0.000 2.096 25 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 25 Q C 2.117 178.110 176.000 -0.011 0.000 0.982 25 Q CA 2.103 57.904 55.803 -0.003 0.000 0.850 25 Q CB -0.422 28.317 28.738 0.002 0.000 0.901 25 Q HN 0.696 nan 8.270 nan 0.000 0.422 26 A N 1.120 123.950 122.820 0.017 0.000 1.877 26 A HA -0.165 4.155 4.320 0.000 0.000 0.216 26 A C 2.303 179.826 177.584 -0.102 0.000 1.186 26 A CA 1.721 53.762 52.037 0.006 0.000 0.620 26 A CB -0.894 18.167 19.000 0.102 0.000 0.822 26 A HN 0.414 nan 8.150 nan 0.000 0.443 27 A N -0.624 122.103 122.820 -0.154 0.000 1.858 27 A HA 0.000 4.320 4.320 0.000 0.000 0.216 27 A C 2.243 179.696 177.584 -0.218 0.000 1.190 27 A CA 1.846 53.658 52.037 -0.374 0.000 0.617 27 A CB -1.036 17.779 19.000 -0.308 0.000 0.827 27 A HN 0.421 nan 8.150 nan 0.000 0.443 28 V N -0.189 119.652 119.914 -0.123 0.000 2.343 28 V HA -0.196 3.924 4.120 0.000 0.000 0.247 28 V C 2.631 178.674 176.094 -0.086 0.000 1.051 28 V CA 2.265 64.509 62.300 -0.094 0.000 1.036 28 V CB -0.779 31.008 31.823 -0.060 0.000 0.654 28 V HN 0.522 nan 8.190 nan 0.000 0.451 29 S N 0.097 115.753 115.700 -0.074 0.000 2.507 29 S HA -0.050 4.420 4.470 0.000 0.000 0.235 29 S C 1.315 175.873 174.600 -0.070 0.000 0.988 29 S CA 0.733 58.898 58.200 -0.058 0.000 0.944 29 S CB -0.293 62.883 63.200 -0.041 0.000 0.762 29 S HN 0.626 nan 8.310 nan 0.000 0.526 30 N N 0.209 118.847 118.700 -0.103 0.000 2.291 30 N HA 0.173 4.913 4.740 0.000 0.000 0.244 30 N C 0.690 176.130 175.510 -0.118 0.000 1.216 30 N CA 0.369 53.356 53.050 -0.104 0.000 0.879 30 N CB 1.080 39.495 38.487 -0.120 0.000 1.167 30 N HN 0.368 nan 8.380 nan 0.000 0.515 31 G N 1.717 110.445 108.800 -0.121 0.000 2.283 31 G HA2 -0.297 3.663 3.960 0.000 0.000 0.280 31 G HA3 -0.297 3.663 3.960 0.000 0.000 0.280 31 G C 0.236 175.034 174.900 -0.170 0.000 1.029 31 G CA 0.111 45.128 45.100 -0.139 0.000 0.840 31 G HN 0.405 nan 8.290 nan 0.000 0.505 32 I N -0.212 120.244 120.570 -0.190 0.000 2.634 32 I HA 0.189 4.359 4.170 0.000 0.000 0.284 32 I C 1.096 177.138 176.117 -0.125 0.000 1.124 32 I CA -0.808 60.383 61.300 -0.182 0.000 1.417 32 I CB 0.398 38.159 38.000 -0.399 0.000 1.396 32 I HN 0.159 nan 8.210 nan 0.000 0.571 33 Y N 6.387 126.639 120.300 -0.079 0.000 2.721 33 Y HA -0.166 4.384 4.550 0.000 0.000 0.329 33 Y C 1.273 177.158 175.900 -0.025 0.000 1.211 33 Y CA 1.036 59.116 58.100 -0.033 0.000 1.512 33 Y CB 0.080 38.538 38.460 -0.004 0.000 1.249 33 Y HN 0.710 nan 8.280 nan 0.000 0.549 34 D N 0.246 120.700 120.400 0.090 0.000 2.382 34 D HA -0.324 4.316 4.640 0.000 0.000 0.163 34 D C 0.016 176.309 176.300 -0.013 0.000 1.469 34 D CA 1.526 55.567 54.000 0.069 0.000 1.338 34 D CB -1.113 39.762 40.800 0.125 0.000 1.241 34 D HN 0.459 nan 8.370 nan 0.000 0.441 35 I N 1.744 122.298 120.570 -0.027 0.000 2.662 35 I HA -0.065 4.105 4.170 0.000 0.000 0.285 35 I C 1.889 177.949 176.117 -0.094 0.000 1.161 35 I CA 0.030 61.292 61.300 -0.064 0.000 1.415 35 I CB 1.018 38.992 38.000 -0.043 0.000 1.385 35 I HN -0.154 nan 8.210 nan 0.000 0.552 36 V N 4.890 124.711 119.914 -0.155 0.000 2.521 36 V HA 0.135 4.255 4.120 0.000 0.000 0.239 36 V C 1.510 177.526 176.094 -0.130 0.000 1.053 36 V CA 0.896 63.101 62.300 -0.157 0.000 1.073 36 V CB -0.612 31.000 31.823 -0.351 0.000 0.746 36 V HN 1.111 nan 8.190 nan 0.000 0.476 37 G N 1.350 110.048 108.800 -0.169 0.000 2.272 37 G HA2 -0.345 3.615 3.960 0.000 0.000 0.280 37 G HA3 -0.345 3.615 3.960 0.000 0.000 0.280 37 G C 0.395 175.241 174.900 -0.090 0.000 1.067 37 G CA 0.893 45.925 45.100 -0.112 0.000 0.902 37 G HN 0.529 nan 8.290 nan 0.000 0.500 38 D N -0.596 119.717 120.400 -0.145 0.000 2.106 38 D HA -0.185 4.455 4.640 0.000 0.000 0.191 38 D C 2.735 179.037 176.300 0.004 0.000 0.997 38 D CA 2.446 56.423 54.000 -0.038 0.000 0.834 38 D CB -0.422 40.339 40.800 -0.064 0.000 0.956 38 D HN 0.943 nan 8.370 nan 0.000 0.448 39 C N -0.981 118.304 119.300 -0.025 0.000 2.466 39 C HA 0.448 4.909 4.460 0.000 0.000 0.283 39 C C 2.075 177.062 174.990 -0.005 0.000 1.472 39 C CA 0.476 59.492 59.018 -0.004 0.000 1.765 39 C CB -1.038 26.694 27.740 -0.014 0.000 1.724 39 C HN 0.547 nan 8.230 nan 0.000 0.560 40 G N -0.153 108.640 108.800 -0.013 0.000 2.176 40 G HA2 0.241 4.201 3.960 0.000 0.000 0.253 40 G HA3 0.241 4.201 3.960 0.000 0.000 0.253 40 G C 1.082 175.974 174.900 -0.013 0.000 0.979 40 G CA 0.626 45.720 45.100 -0.009 0.000 0.641 40 G HN 2.240 nan 8.290 nan 0.000 0.530 41 G N -1.144 107.644 108.800 -0.020 0.000 2.131 41 G HA2 0.131 4.091 3.960 0.000 0.000 0.201 41 G HA3 0.131 4.091 3.960 0.000 0.000 0.201 41 G C 0.887 175.779 174.900 -0.014 0.000 1.000 41 G CA 1.291 46.380 45.100 -0.018 0.000 0.680 41 G HN 2.231 nan 8.290 nan 0.000 0.514 42 S N -0.816 114.876 115.700 -0.014 0.000 2.582 42 S HA 0.603 5.073 4.470 0.000 0.000 0.234 42 S C 1.518 176.110 174.600 -0.013 0.000 0.961 42 S CA 1.134 59.328 58.200 -0.010 0.000 0.953 42 S CB 0.585 63.781 63.200 -0.006 0.000 0.800 42 S HN 2.275 nan 8.310 nan 0.000 0.471 43 A N 0.932 123.740 122.820 -0.020 0.000 2.791 43 A HA -0.146 4.174 4.320 0.000 0.000 0.292 43 A C 1.088 178.658 177.584 -0.023 0.000 1.487 43 A CA 0.792 52.814 52.037 -0.025 0.000 0.760 43 A CB -2.486 16.502 19.000 -0.020 0.000 1.031 43 A HN 1.510 nan 8.150 nan 0.000 0.503 44 S N -2.462 113.224 115.700 -0.022 0.000 2.730 44 S HA 0.482 4.952 4.470 0.000 0.000 0.244 44 S C 0.537 175.127 174.600 -0.017 0.000 1.022 44 S CA 0.406 58.598 58.200 -0.015 0.000 1.014 44 S CB -0.620 62.578 63.200 -0.004 0.000 0.963 44 S HN 2.207 nan 8.310 nan 0.000 0.540 45 C N -0.895 118.381 119.300 -0.040 0.000 3.335 45 C HA 0.968 5.428 4.460 0.000 0.000 0.356 45 C C 0.194 175.130 174.990 -0.090 0.000 1.570 45 C CA -0.137 58.846 59.018 -0.059 0.000 1.271 45 C CB 1.009 28.698 27.740 -0.084 0.000 1.873 45 C HN 0.446 nan 8.230 nan 0.000 0.439 46 A N -0.171 122.573 122.820 -0.126 0.000 2.594 46 A HA 0.443 4.763 4.320 0.000 0.000 0.292 46 A C 0.854 178.335 177.584 -0.173 0.000 1.026 46 A CA 0.761 52.715 52.037 -0.137 0.000 0.983 46 A CB -0.723 18.203 19.000 -0.123 0.000 1.233 46 A HN 1.642 nan 8.150 nan 0.000 0.519 47 T N -3.179 111.219 114.554 -0.259 0.000 3.235 47 T HA 0.130 4.480 4.350 0.000 0.000 0.251 47 T C 0.833 175.393 174.700 -0.234 0.000 1.060 47 T CA 0.566 62.445 62.100 -0.368 0.000 0.949 47 T CB -1.312 67.113 68.868 -0.738 0.000 1.020 47 T HN 0.964 nan 8.240 nan 0.000 0.564 48 C N -0.317 118.906 119.300 -0.129 0.000 2.969 48 C HA 0.442 4.902 4.460 0.000 0.000 0.260 48 C C 0.588 175.570 174.990 -0.014 0.000 1.618 48 C CA -1.429 57.546 59.018 -0.072 0.000 1.774 48 C CB -2.277 25.427 27.740 -0.060 0.000 3.063 48 C HN 0.693 nan 8.230 nan 0.000 0.506 49 H N 1.682 120.659 119.070 -0.156 0.000 3.004 49 H HA 0.446 5.002 4.556 0.000 0.000 0.316 49 H C -0.035 175.134 175.328 -0.264 0.000 1.014 49 H CA 1.038 56.969 56.048 -0.195 0.000 1.454 49 H CB 0.956 30.597 29.762 -0.202 0.000 1.472 49 H HN 0.622 nan 8.280 nan 0.000 0.571 50 V N 3.056 122.839 119.914 -0.219 0.000 3.188 50 V HA 0.383 4.503 4.120 0.000 0.000 0.305 50 V C -1.774 174.052 176.094 -0.446 0.000 1.232 50 V CA -1.089 60.961 62.300 -0.416 0.000 1.043 50 V CB 1.813 33.547 31.823 -0.148 0.000 1.068 50 V HN 0.676 nan 8.190 nan 0.000 0.439 51 Y N 0.832 121.083 120.300 -0.081 0.000 2.356 51 Y HA 0.661 5.211 4.550 0.000 0.000 0.334 51 Y C 0.240 176.122 175.900 -0.029 0.000 0.958 51 Y CA -1.068 57.010 58.100 -0.037 0.000 1.196 51 Y CB 1.900 40.328 38.460 -0.053 0.000 1.137 51 Y HN 0.544 nan 8.280 nan 0.000 0.485 52 V N 4.250 124.238 119.914 0.123 0.000 2.521 52 V HA -0.089 4.031 4.120 0.000 0.000 0.286 52 V C 0.600 176.756 176.094 0.104 0.000 1.034 52 V CA -0.545 61.794 62.300 0.066 0.000 1.045 52 V CB 0.379 32.239 31.823 0.062 0.000 0.974 52 V HN 0.781 nan 8.190 nan 0.000 0.480 53 N N 4.021 122.780 118.700 0.099 0.000 2.357 53 N HA -0.068 4.672 4.740 0.000 0.000 0.257 53 N C 1.053 176.678 175.510 0.192 0.000 1.250 53 N CA -0.178 52.964 53.050 0.152 0.000 0.862 53 N CB 0.977 39.587 38.487 0.204 0.000 1.066 53 N HN 0.670 nan 8.380 nan 0.000 0.468 54 E N 3.268 123.535 120.200 0.110 0.000 2.233 54 E HA -0.188 4.162 4.350 0.000 0.000 0.199 54 E C 1.455 178.075 176.600 0.033 0.000 1.004 54 E CA 1.765 58.204 56.400 0.065 0.000 0.819 54 E CB -0.261 29.455 29.700 0.027 0.000 0.738 54 E HN 0.684 nan 8.360 nan 0.000 0.478 55 A N -0.849 121.981 122.820 0.017 0.000 2.206 55 A HA 0.067 4.387 4.320 0.000 0.000 0.211 55 A C 1.150 178.498 177.584 -0.393 0.000 1.158 55 A CA 0.498 52.414 52.037 -0.201 0.000 0.761 55 A CB -0.206 18.607 19.000 -0.312 0.000 0.801 55 A HN 0.243 nan 8.150 nan 0.000 0.473 56 F N -1.078 118.866 119.950 -0.010 0.000 2.746 56 F HA 0.049 4.576 4.527 0.000 0.000 0.313 56 F C 2.437 178.232 175.800 -0.008 0.000 1.095 56 F CA 0.767 58.760 58.000 -0.012 0.000 1.224 56 F CB -0.300 38.688 39.000 -0.020 0.000 1.060 56 F HN 0.223 nan 8.300 nan 0.000 0.584 57 T N -1.484 113.162 114.554 0.152 0.000 2.737 57 T HA -0.270 4.080 4.350 0.000 0.000 0.269 57 T C 1.427 176.164 174.700 0.063 0.000 1.040 57 T CA 1.925 64.082 62.100 0.095 0.000 1.142 57 T CB -0.582 68.327 68.868 0.069 0.000 0.861 57 T HN 0.342 nan 8.240 nan 0.000 0.456 58 D N 0.851 121.275 120.400 0.039 0.000 2.349 58 D HA 0.023 4.663 4.640 0.000 0.000 0.224 58 D C 1.515 177.831 176.300 0.027 0.000 1.029 58 D CA 0.281 54.294 54.000 0.022 0.000 0.879 58 D CB -0.287 40.513 40.800 -0.000 0.000 0.906 58 D HN 0.455 nan 8.370 nan 0.000 0.528 59 K N -0.159 120.274 120.400 0.054 0.000 2.358 59 K HA 0.189 4.509 4.320 0.000 0.000 0.197 59 K C -0.173 176.465 176.600 0.064 0.000 1.025 59 K CA -0.037 56.288 56.287 0.063 0.000 1.104 59 K CB 1.540 34.105 32.500 0.108 0.000 0.855 59 K HN 0.013 nan 8.250 nan 0.000 0.531 60 V N 2.917 122.867 119.914 0.060 0.000 2.435 60 V HA 0.239 4.359 4.120 0.000 0.000 0.290 60 V C -2.369 173.743 176.094 0.030 0.000 1.030 60 V CA -2.273 60.053 62.300 0.044 0.000 0.881 60 V CB 1.284 33.134 31.823 0.044 0.000 0.983 60 V HN 0.004 nan 8.190 nan 0.000 0.445 61 P HA 0.228 nan 4.420 nan 0.000 0.264 61 P C -0.068 177.241 177.300 0.016 0.000 1.193 61 P CA 0.202 63.312 63.100 0.016 0.000 0.763 61 P CB 0.463 32.170 31.700 0.012 0.000 0.810 62 A N 3.425 126.254 122.820 0.015 0.000 2.448 62 A HA 0.444 4.764 4.320 0.000 0.000 0.239 62 A C 0.593 178.183 177.584 0.010 0.000 1.080 62 A CA 0.070 52.116 52.037 0.014 0.000 0.779 62 A CB -0.306 18.702 19.000 0.013 0.000 1.026 62 A HN 0.632 nan 8.150 nan 0.000 0.499 63 A N 1.565 124.390 122.820 0.009 0.000 2.498 63 A HA 0.419 4.739 4.320 0.000 0.000 0.239 63 A C 0.613 178.198 177.584 0.001 0.000 1.068 63 A CA 0.157 52.196 52.037 0.004 0.000 0.766 63 A CB -0.473 18.527 19.000 0.001 0.000 1.003 63 A HN 1.151 nan 8.150 nan 0.000 0.497 64 N N 0.529 119.228 118.700 -0.002 0.000 2.405 64 N HA 0.122 4.862 4.740 0.000 0.000 0.269 64 N C 0.732 176.239 175.510 -0.004 0.000 1.249 64 N CA 0.105 53.154 53.050 -0.002 0.000 0.974 64 N CB 0.238 38.724 38.487 -0.002 0.000 1.204 64 N HN 0.735 nan 8.380 nan 0.000 0.565 65 E N -0.242 119.956 120.200 -0.004 0.000 2.097 65 E HA -0.275 4.075 4.350 0.000 0.000 0.196 65 E C 1.520 178.115 176.600 -0.007 0.000 1.000 65 E CA 1.354 57.751 56.400 -0.004 0.000 0.804 65 E CB 0.042 29.740 29.700 -0.003 0.000 0.740 65 E HN 0.535 nan 8.360 nan 0.000 0.454 66 R N 0.117 120.612 120.500 -0.008 0.000 2.075 66 R HA -0.105 4.235 4.340 0.000 0.000 0.232 66 R C 2.513 178.803 176.300 -0.018 0.000 1.126 66 R CA 1.433 57.526 56.100 -0.012 0.000 0.963 66 R CB -0.211 30.083 30.300 -0.010 0.000 0.858 66 R HN 0.291 nan 8.270 nan 0.000 0.435 67 E N 0.749 120.938 120.200 -0.018 0.000 2.072 67 E HA -0.173 4.177 4.350 0.000 0.000 0.191 67 E C 1.909 178.491 176.600 -0.030 0.000 0.985 67 E CA 0.865 57.250 56.400 -0.026 0.000 0.801 67 E CB 0.163 29.851 29.700 -0.020 0.000 0.750 67 E HN 0.140 nan 8.360 nan 0.000 0.452 68 I N 1.088 121.646 120.570 -0.020 0.000 2.208 68 I HA -0.210 3.960 4.170 0.000 0.000 0.245 68 I C 2.520 178.623 176.117 -0.024 0.000 1.097 68 I CA 1.651 62.940 61.300 -0.019 0.000 1.363 68 I CB -1.628 36.366 38.000 -0.009 0.000 1.051 68 I HN 0.253 nan 8.210 nan 0.000 0.413 69 G N 0.387 109.175 108.800 -0.021 0.000 2.421 69 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 69 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 69 G C 1.615 176.497 174.900 -0.030 0.000 1.171 69 G CA 0.398 45.486 45.100 -0.020 0.000 0.775 69 G HN 0.152 nan 8.290 nan 0.000 0.543 70 M N 0.227 119.804 119.600 -0.038 0.000 2.229 70 M HA 0.132 4.612 4.480 0.000 0.000 0.264 70 M C 2.590 178.840 176.300 -0.083 0.000 1.063 70 M CA 0.776 56.044 55.300 -0.053 0.000 1.114 70 M CB -0.931 31.635 32.600 -0.057 0.000 1.387 70 M HN 0.186 nan 8.290 nan 0.000 0.420 71 L N -0.263 120.904 121.223 -0.092 0.000 2.265 71 L HA -0.185 4.155 4.340 0.000 0.000 0.215 71 L C 1.899 178.707 176.870 -0.104 0.000 1.117 71 L CA 0.864 55.622 54.840 -0.137 0.000 0.782 71 L CB -0.482 41.513 42.059 -0.105 0.000 0.914 71 L HN 0.373 nan 8.230 nan 0.000 0.441 72 E N -0.607 119.558 120.200 -0.059 0.000 2.478 72 E HA -0.108 4.242 4.350 0.000 0.000 0.198 72 E C 1.608 178.190 176.600 -0.031 0.000 1.046 72 E CA 1.019 57.398 56.400 -0.034 0.000 0.870 72 E CB 0.098 29.787 29.700 -0.019 0.000 0.818 72 E HN 0.465 nan 8.360 nan 0.000 0.527 73 S N -0.246 115.426 115.700 -0.047 0.000 2.650 73 S HA 0.101 4.571 4.470 0.000 0.000 0.240 73 S C 0.692 175.268 174.600 -0.040 0.000 1.007 73 S CA -0.565 57.617 58.200 -0.029 0.000 0.984 73 S CB -0.272 62.918 63.200 -0.017 0.000 0.910 73 S HN 0.073 nan 8.310 nan 0.000 0.509 74 V N 0.409 120.268 119.914 -0.093 0.000 2.788 74 V HA 0.266 4.386 4.120 0.000 0.000 0.307 74 V C 1.315 177.421 176.094 0.021 0.000 1.069 74 V CA 0.282 62.521 62.300 -0.101 0.000 1.173 74 V CB -0.097 31.517 31.823 -0.347 0.000 0.925 74 V HN 0.327 nan 8.190 nan 0.000 0.492 75 T N 2.871 117.467 114.554 0.069 0.000 2.896 75 T HA 0.211 4.561 4.350 0.000 0.000 0.263 75 T C 1.137 175.917 174.700 0.133 0.000 1.050 75 T CA 1.192 63.348 62.100 0.094 0.000 1.140 75 T CB -0.056 68.869 68.868 0.095 0.000 0.877 75 T HN 1.194 nan 8.240 nan 0.000 0.457 76 A N 1.550 124.492 122.820 0.203 0.000 2.327 76 A HA 0.344 4.664 4.320 0.000 0.000 0.255 76 A C 0.390 178.151 177.584 0.296 0.000 1.099 76 A CA -0.569 51.613 52.037 0.241 0.000 0.801 76 A CB 0.075 19.213 19.000 0.231 0.000 1.062 76 A HN 0.467 nan 8.150 nan 0.000 0.496 77 E N -0.275 120.094 120.200 0.280 0.000 2.452 77 E HA 0.115 4.465 4.350 0.000 0.000 0.261 77 E C -0.950 175.866 176.600 0.361 0.000 0.987 77 E CA -0.259 56.279 56.400 0.231 0.000 0.926 77 E CB 0.303 30.077 29.700 0.124 0.000 0.934 77 E HN 0.477 nan 8.360 nan 0.000 0.452 78 L N 4.927 126.293 121.223 0.239 0.000 2.290 78 L HA 0.307 4.647 4.340 0.000 0.000 0.284 78 L C -0.704 176.278 176.870 0.187 0.000 1.078 78 L CA 0.225 55.212 54.840 0.246 0.000 0.815 78 L CB 0.693 42.820 42.059 0.114 0.000 1.162 78 L HN 0.476 nan 8.230 nan 0.000 0.435 79 K N 5.114 125.663 120.400 0.248 0.000 2.295 79 K HA 0.496 4.816 4.320 0.000 0.000 0.239 79 K C -2.004 174.669 176.600 0.121 0.000 0.991 79 K CA -1.637 54.714 56.287 0.107 0.000 0.845 79 K CB 1.408 33.894 32.500 -0.024 0.000 1.197 79 K HN 0.268 nan 8.250 nan 0.000 0.441 80 P HA -0.149 nan 4.420 nan 0.000 0.219 80 P C 0.186 177.537 177.300 0.084 0.000 1.146 80 P CA 1.205 64.341 63.100 0.060 0.000 0.808 80 P CB 0.120 31.839 31.700 0.032 0.000 0.779 81 N N -2.007 116.760 118.700 0.112 0.000 2.251 81 N HA 0.059 4.799 4.740 0.000 0.000 0.217 81 N C -0.290 175.353 175.510 0.220 0.000 1.124 81 N CA 0.030 53.162 53.050 0.137 0.000 0.843 81 N CB -0.311 38.245 38.487 0.115 0.000 1.024 81 N HN -0.137 nan 8.380 nan 0.000 0.501 82 S N 1.242 117.110 115.700 0.280 0.000 2.564 82 S HA 0.383 4.853 4.470 0.000 0.000 0.278 82 S C 0.114 174.815 174.600 0.169 0.000 1.333 82 S CA -0.322 58.088 58.200 0.349 0.000 1.048 82 S CB 0.899 64.377 63.200 0.464 0.000 0.900 82 S HN 0.242 nan 8.310 nan 0.000 0.505 83 R N 1.358 121.945 120.500 0.144 0.000 2.680 83 R HA 0.369 4.709 4.340 0.000 0.000 0.269 83 R C -1.464 174.865 176.300 0.048 0.000 1.026 83 R CA -0.675 55.461 56.100 0.061 0.000 0.889 83 R CB 0.934 31.258 30.300 0.040 0.000 1.241 83 R HN 0.537 nan 8.270 nan 0.000 0.463 84 L N 2.385 123.607 121.223 -0.000 0.000 2.268 84 L HA 0.190 4.530 4.340 0.000 0.000 0.289 84 L C 1.725 178.590 176.870 -0.008 0.000 1.064 84 L CA -0.607 54.224 54.840 -0.016 0.000 0.824 84 L CB 0.769 42.802 42.059 -0.043 0.000 1.202 84 L HN 0.867 nan 8.230 nan 0.000 0.433 85 C N -0.511 118.787 119.300 -0.003 0.000 2.421 85 C HA -0.129 4.331 4.460 0.000 0.000 0.296 85 C C 2.538 177.530 174.990 0.003 0.000 1.470 85 C CA 0.096 59.114 59.018 -0.000 0.000 1.779 85 C CB -2.053 25.696 27.740 0.016 0.000 1.715 85 C HN 0.995 nan 8.230 nan 0.000 0.564 86 C N -0.948 118.349 119.300 -0.006 0.000 2.500 86 C HA 0.088 4.548 4.460 0.000 0.000 0.273 86 C C 2.365 177.352 174.990 -0.006 0.000 1.428 86 C CA 0.447 59.462 59.018 -0.006 0.000 1.766 86 C CB -1.217 26.513 27.740 -0.017 0.000 1.817 86 C HN 0.654 nan 8.230 nan 0.000 0.543 87 Q N 0.902 120.697 119.800 -0.008 0.000 2.392 87 Q HA 0.389 4.729 4.340 0.000 0.000 0.203 87 Q C 0.465 176.463 176.000 -0.003 0.000 0.917 87 Q CA 0.395 56.194 55.803 -0.006 0.000 0.939 87 Q CB 0.247 28.980 28.738 -0.008 0.000 1.063 87 Q HN 0.751 nan 8.270 nan 0.000 0.516 88 I N 2.273 122.840 120.570 -0.005 0.000 2.291 88 I HA 0.159 4.329 4.170 0.000 0.000 0.290 88 I C -0.310 175.804 176.117 -0.006 0.000 1.050 88 I CA -0.536 60.759 61.300 -0.008 0.000 1.245 88 I CB 0.734 38.721 38.000 -0.021 0.000 1.405 88 I HN -0.176 nan 8.210 nan 0.000 0.478 89 I N 6.570 127.139 120.570 -0.002 0.000 2.325 89 I HA 0.198 4.368 4.170 0.000 0.000 0.291 89 I C 0.405 176.521 176.117 -0.002 0.000 1.019 89 I CA -0.617 60.683 61.300 0.000 0.000 1.302 89 I CB 1.072 39.074 38.000 0.003 0.000 1.401 89 I HN 0.567 nan 8.210 nan 0.000 0.485 90 M N 6.908 126.506 119.600 -0.002 0.000 2.245 90 M HA 0.188 4.668 4.480 0.000 0.000 0.344 90 M C 0.194 176.495 176.300 0.001 0.000 1.170 90 M CA 0.593 55.889 55.300 -0.006 0.000 1.135 90 M CB 0.262 32.860 32.600 -0.004 0.000 1.574 90 M HN 0.815 nan 8.290 nan 0.000 0.452 91 T N 2.137 116.693 114.554 0.003 0.000 2.868 91 T HA 0.592 4.942 4.350 0.000 0.000 0.306 91 T C -2.536 172.173 174.700 0.015 0.000 1.224 91 T CA -1.444 60.662 62.100 0.010 0.000 1.012 91 T CB 1.434 70.311 68.868 0.014 0.000 1.221 91 T HN 0.424 nan 8.240 nan 0.000 0.499 92 P HA -0.068 nan 4.420 nan 0.000 0.217 92 P C 1.025 178.346 177.300 0.035 0.000 1.148 92 P CA 1.119 64.232 63.100 0.022 0.000 0.828 92 P CB 0.037 31.748 31.700 0.019 0.000 0.783 93 E N -0.823 119.399 120.200 0.037 0.000 2.265 93 E HA -0.100 4.250 4.350 0.000 0.000 0.196 93 E C 1.406 178.061 176.600 0.092 0.000 0.996 93 E CA 0.791 57.224 56.400 0.054 0.000 0.832 93 E CB -0.810 28.916 29.700 0.044 0.000 0.756 93 E HN 0.305 nan 8.360 nan 0.000 0.491 94 L N 0.740 122.007 121.223 0.073 0.000 2.653 94 L HA 0.139 4.479 4.340 0.000 0.000 0.231 94 L C 0.289 177.176 176.870 0.028 0.000 1.153 94 L CA -0.430 54.458 54.840 0.079 0.000 0.933 94 L CB -0.224 41.839 42.059 0.007 0.000 1.175 94 L HN 0.009 nan 8.230 nan 0.000 0.473 95 D N 0.851 121.286 120.400 0.058 0.000 2.531 95 D HA 0.194 4.834 4.640 0.000 0.000 0.239 95 D C 1.344 177.679 176.300 0.059 0.000 1.144 95 D CA 1.544 55.566 54.000 0.036 0.000 0.869 95 D CB 0.598 41.428 40.800 0.049 0.000 1.160 95 D HN 0.317 nan 8.370 nan 0.000 0.484 96 G N 3.386 112.162 108.800 -0.041 0.000 2.175 96 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 96 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 96 G C 0.632 175.292 174.900 -0.400 0.000 0.982 96 G CA -0.023 45.045 45.100 -0.053 0.000 0.641 96 G HN 0.719 nan 8.290 nan 0.000 0.527 97 I N 1.339 121.437 120.570 -0.788 0.000 2.845 97 I HA 0.329 4.499 4.170 0.000 0.000 0.296 97 I C 0.298 175.931 176.117 -0.807 0.000 1.216 97 I CA 0.069 60.475 61.300 -1.490 0.000 1.438 97 I CB 0.603 38.067 38.000 -0.892 0.000 1.342 97 I HN -0.010 nan 8.210 nan 0.000 0.577 98 V N 7.774 127.265 119.914 -0.705 0.000 2.604 98 V HA 0.517 4.637 4.120 0.000 0.000 0.305 98 V C -0.370 175.579 176.094 -0.241 0.000 1.043 98 V CA -0.539 61.567 62.300 -0.323 0.000 0.888 98 V CB 1.626 33.376 31.823 -0.121 0.000 0.995 98 V HN 0.613 nan 8.190 nan 0.000 0.429 99 V N 0.591 120.360 119.914 -0.241 0.000 2.760 99 V HA 0.729 4.849 4.120 0.000 0.000 0.309 99 V C -1.072 174.982 176.094 -0.067 0.000 1.077 99 V CA -0.742 61.463 62.300 -0.158 0.000 0.910 99 V CB 2.059 33.732 31.823 -0.249 0.000 1.008 99 V HN 0.795 nan 8.190 nan 0.000 0.424 100 D N 2.782 123.198 120.400 0.028 0.000 2.177 100 D HA 0.616 5.256 4.640 0.000 0.000 0.247 100 D C -0.503 175.819 176.300 0.036 0.000 1.063 100 D CA -0.230 53.822 54.000 0.086 0.000 0.867 100 D CB 2.116 43.020 40.800 0.174 0.000 1.168 100 D HN 0.613 nan 8.370 nan 0.000 0.445 101 V N 4.195 124.136 119.914 0.045 0.000 2.370 101 V HA 0.339 4.459 4.120 0.000 0.000 0.279 101 V C -2.100 174.002 176.094 0.013 0.000 1.029 101 V CA -1.781 60.510 62.300 -0.015 0.000 0.870 101 V CB 1.308 33.177 31.823 0.076 0.000 0.984 101 V HN 0.464 nan 8.190 nan 0.000 0.451 102 P HA 0.095 nan 4.420 nan 0.000 0.268 102 P C 0.318 177.654 177.300 0.060 0.000 1.205 102 P CA -0.132 62.975 63.100 0.011 0.000 0.771 102 P CB 0.504 32.095 31.700 -0.182 0.000 0.858 103 D N 3.014 123.472 120.400 0.097 0.000 2.349 103 D HA -0.059 4.581 4.640 0.000 0.000 0.224 103 D C -0.006 176.285 176.300 -0.014 0.000 1.029 103 D CA 0.562 54.551 54.000 -0.019 0.000 0.879 103 D CB 0.206 40.803 40.800 -0.338 0.000 0.906 103 D HN 0.315 nan 8.370 nan 0.000 0.528 104 R N 0.184 120.695 120.500 0.018 0.000 2.513 104 R HA 0.283 4.623 4.340 0.000 0.000 0.301 104 R C 0.339 176.658 176.300 0.032 0.000 0.968 104 R CA -0.525 55.600 56.100 0.043 0.000 0.872 104 R CB 1.932 32.268 30.300 0.060 0.000 1.177 104 R HN -0.082 nan 8.270 nan 0.000 0.444 105 Q N 1.054 120.855 119.800 0.002 0.000 2.620 105 Q HA 0.108 4.448 4.340 0.000 0.000 0.232 105 Q C 0.236 176.161 176.000 -0.125 0.000 0.836 105 Q CA 0.630 56.365 55.803 -0.114 0.000 0.938 105 Q CB 0.167 28.735 28.738 -0.283 0.000 1.242 105 Q HN 0.442 nan 8.270 nan 0.000 0.624 106 W N 0.000 121.313 121.300 0.021 0.000 2.388 106 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 106 W CA 0.000 57.353 57.345 0.014 0.000 1.226 106 W CB 0.000 29.464 29.460 0.007 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535