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 1svt_1_P DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 N N 2.869 121.562 118.700 -0.011 0.000 2.530 2 N HA 0.523 5.263 4.740 0.000 0.000 0.273 2 N C -0.619 174.882 175.510 -0.016 0.000 1.173 2 N CA -0.346 52.696 53.050 -0.012 0.000 0.967 2 N CB 1.070 39.551 38.487 -0.010 0.000 1.109 2 N HN 0.623 nan 8.380 nan 0.000 0.453 3 I N -0.323 120.235 120.570 -0.019 0.000 3.269 3 I HA 0.355 4.525 4.170 0.000 0.000 0.287 3 I C 0.711 176.813 176.117 -0.025 0.000 1.152 3 I CA -0.513 60.773 61.300 -0.024 0.000 1.263 3 I CB -0.177 37.806 38.000 -0.030 0.000 1.439 3 I HN 0.725 nan 8.210 nan 0.000 0.637 4 R N 2.006 122.487 120.500 -0.031 0.000 2.810 4 R HA 0.474 4.814 4.340 0.000 0.000 0.280 4 R C -2.889 173.384 176.300 -0.046 0.000 1.517 4 R CA -1.241 54.840 56.100 -0.032 0.000 1.063 4 R CB 0.650 30.934 30.300 -0.026 0.000 1.275 4 R HN 0.643 nan 8.270 nan 0.000 0.464 5 P HA 0.062 nan 4.420 nan 0.000 0.271 5 P C -0.724 176.524 177.300 -0.086 0.000 1.216 5 P CA -0.453 62.608 63.100 -0.065 0.000 0.776 5 P CB 0.905 32.575 31.700 -0.051 0.000 0.881 6 L N 5.522 126.655 121.223 -0.150 0.000 2.397 6 L HA 0.177 4.517 4.340 0.000 0.000 0.263 6 L C -0.196 176.399 176.870 -0.458 0.000 1.136 6 L CA -0.163 54.502 54.840 -0.291 0.000 1.019 6 L CB -1.915 39.943 42.059 -0.336 0.000 1.352 6 L HN 0.779 nan 8.230 nan 0.000 0.420 7 H N 1.456 120.519 119.070 -0.012 0.000 2.902 7 H HA -0.256 4.300 4.556 0.000 0.000 0.256 7 H C 0.634 175.956 175.328 -0.011 0.000 0.685 7 H CA 0.916 56.959 56.048 -0.009 0.000 0.809 7 H CB -1.085 28.673 29.762 -0.007 0.000 1.375 7 H HN 0.824 nan 8.280 nan 0.000 0.265 8 D N -0.491 120.001 120.400 0.153 0.000 2.495 8 D HA -0.234 4.406 4.640 0.000 0.000 0.175 8 D C -0.316 176.006 176.300 0.037 0.000 1.040 8 D CA 1.717 55.777 54.000 0.100 0.000 1.049 8 D CB -0.338 40.554 40.800 0.153 0.000 1.105 8 D HN 0.875 nan 8.370 nan 0.000 0.457 9 R N 0.258 120.761 120.500 0.005 0.000 2.404 9 R HA 0.618 4.958 4.340 0.000 0.000 0.291 9 R C -0.305 175.974 176.300 -0.034 0.000 1.025 9 R CA -0.549 55.532 56.100 -0.033 0.000 0.991 9 R CB 1.690 31.951 30.300 -0.066 0.000 1.053 9 R HN 0.067 nan 8.270 nan 0.000 0.479 10 V N 4.308 124.192 119.914 -0.049 0.000 2.628 10 V HA 0.490 4.610 4.120 0.000 0.000 0.306 10 V C 0.315 176.363 176.094 -0.077 0.000 1.045 10 V CA -0.840 61.429 62.300 -0.051 0.000 0.905 10 V CB 2.151 33.946 31.823 -0.047 0.000 0.997 10 V HN 0.568 nan 8.190 nan 0.000 0.436 11 I N 5.011 125.543 120.570 -0.063 0.000 2.330 11 I HA 0.601 4.771 4.170 0.000 0.000 0.289 11 I C -0.321 175.758 176.117 -0.064 0.000 1.001 11 I CA -0.706 60.551 61.300 -0.071 0.000 1.193 11 I CB 1.641 39.609 38.000 -0.053 0.000 1.345 11 I HN 0.532 nan 8.210 nan 0.000 0.461 12 V N 3.346 123.205 119.914 -0.091 0.000 2.914 12 V HA 0.663 4.783 4.120 0.000 0.000 0.314 12 V C -0.728 175.343 176.094 -0.039 0.000 1.084 12 V CA -0.940 61.324 62.300 -0.060 0.000 0.963 12 V CB 1.959 33.732 31.823 -0.084 0.000 1.025 12 V HN 0.808 nan 8.190 nan 0.000 0.432 13 K N 2.573 122.980 120.400 0.012 0.000 2.307 13 K HA 0.608 4.928 4.320 0.000 0.000 0.263 13 K C -0.130 176.518 176.600 0.081 0.000 0.973 13 K CA -0.741 55.564 56.287 0.029 0.000 0.846 13 K CB 2.334 34.845 32.500 0.018 0.000 1.100 13 K HN 0.816 nan 8.250 nan 0.000 0.438 14 R N 2.351 122.914 120.500 0.105 0.000 2.873 14 R HA -0.023 4.317 4.340 0.000 0.000 0.267 14 R C -0.022 176.329 176.300 0.085 0.000 1.009 14 R CA 0.684 56.874 56.100 0.149 0.000 1.152 14 R CB 0.602 30.984 30.300 0.138 0.000 1.047 14 R HN 0.729 nan 8.270 nan 0.000 0.470 15 K N 1.067 121.506 120.400 0.066 0.000 3.336 15 K HA 0.156 4.476 4.320 0.000 0.000 0.252 15 K C -0.352 176.260 176.600 0.021 0.000 1.031 15 K CA -0.527 55.780 56.287 0.033 0.000 1.690 15 K CB 0.094 32.605 32.500 0.018 0.000 2.591 15 K HN 0.489 nan 8.250 nan 0.000 0.798 16 E N 2.091 122.295 120.200 0.008 0.000 2.200 16 E HA 0.124 4.474 4.350 0.000 0.000 0.283 16 E C -0.728 175.871 176.600 -0.001 0.000 1.015 16 E CA -0.297 56.106 56.400 0.004 0.000 0.819 16 E CB 1.437 31.137 29.700 0.001 0.000 1.081 16 E HN 0.137 nan 8.360 nan 0.000 0.397 17 V N 4.443 124.359 119.914 0.003 0.000 2.456 17 V HA -0.114 4.006 4.120 0.000 0.000 0.247 17 V C 0.509 176.601 176.094 -0.004 0.000 1.056 17 V CA 0.641 62.942 62.300 0.001 0.000 1.203 17 V CB -1.757 30.070 31.823 0.006 0.000 1.185 17 V HN 0.753 nan 8.190 nan 0.000 0.477 18 E N 1.898 122.092 120.200 -0.010 0.000 2.369 18 E HA -0.173 4.177 4.350 0.000 0.000 0.165 18 E C 0.416 177.010 176.600 -0.009 0.000 1.622 18 E CA 0.378 56.771 56.400 -0.012 0.000 0.660 18 E CB -0.825 28.869 29.700 -0.010 0.000 1.085 18 E HN 0.792 nan 8.360 nan 0.000 0.346 19 T N 2.648 117.197 114.554 -0.010 0.000 2.609 19 T HA -0.090 4.260 4.350 0.000 0.000 0.257 19 T C 0.489 175.185 174.700 -0.006 0.000 1.032 19 T CA 0.325 62.421 62.100 -0.007 0.000 1.244 19 T CB 0.082 68.946 68.868 -0.007 0.000 1.003 19 T HN 0.138 nan 8.240 nan 0.000 0.507 20 K N 3.515 123.912 120.400 -0.004 0.000 2.046 20 K HA 0.084 4.404 4.320 0.000 0.000 0.248 20 K C 1.014 177.612 176.600 -0.004 0.000 1.123 20 K CA 0.191 56.475 56.287 -0.004 0.000 1.145 20 K CB -0.270 32.228 32.500 -0.003 0.000 1.028 20 K HN 0.752 nan 8.250 nan 0.000 0.354 21 S N -0.104 115.593 115.700 -0.005 0.000 2.436 21 S HA 0.086 4.556 4.470 0.000 0.000 0.207 21 S C 0.346 174.943 174.600 -0.006 0.000 0.847 21 S CA -0.253 57.944 58.200 -0.005 0.000 1.623 21 S CB -0.377 62.820 63.200 -0.005 0.000 1.267 21 S HN 0.413 nan 8.310 nan 0.000 0.591 22 A N 1.450 124.266 122.820 -0.007 0.000 2.591 22 A HA 0.490 4.810 4.320 0.000 0.000 0.244 22 A C 1.718 179.297 177.584 -0.007 0.000 1.031 22 A CA 1.286 53.318 52.037 -0.008 0.000 0.767 22 A CB -1.098 17.896 19.000 -0.010 0.000 0.942 22 A HN 2.137 nan 8.150 nan 0.000 0.514 23 G N 1.383 110.178 108.800 -0.007 0.000 2.490 23 G HA2 0.194 4.154 3.960 0.000 0.000 0.214 23 G HA3 0.194 4.154 3.960 0.000 0.000 0.214 23 G C 1.341 176.237 174.900 -0.005 0.000 1.151 23 G CA 0.956 46.052 45.100 -0.006 0.000 0.684 23 G HN 2.725 nan 8.290 nan 0.000 0.518 24 G N -0.359 108.438 108.800 -0.005 0.000 1.960 24 G HA2 0.216 4.176 3.960 0.000 0.000 0.066 24 G HA3 0.216 4.176 3.960 0.000 0.000 0.066 24 G C 0.919 175.817 174.900 -0.004 0.000 0.709 24 G CA 0.406 45.503 45.100 -0.004 0.000 1.109 24 G HN 0.834 nan 8.290 nan 0.000 0.343 25 I N 1.657 122.225 120.570 -0.003 0.000 2.876 25 I HA 0.142 4.312 4.170 0.000 0.000 0.264 25 I C 0.789 176.904 176.117 -0.003 0.000 1.204 25 I CA 0.413 61.711 61.300 -0.003 0.000 1.485 25 I CB 0.255 38.253 38.000 -0.002 0.000 1.103 25 I HN -0.022 nan 8.210 nan 0.000 0.446 26 V N 3.187 123.100 119.914 -0.003 0.000 2.470 26 V HA 0.027 4.147 4.120 0.000 0.000 0.276 26 V C 0.227 176.319 176.094 -0.003 0.000 1.040 26 V CA -0.177 62.121 62.300 -0.003 0.000 1.008 26 V CB 1.352 33.173 31.823 -0.003 0.000 0.990 26 V HN 0.187 nan 8.190 nan 0.000 0.477 27 L N 5.745 126.966 121.223 -0.003 0.000 2.401 27 L HA 0.223 4.563 4.340 0.000 0.000 0.283 27 L C 0.969 177.837 176.870 -0.003 0.000 1.151 27 L CA 0.047 54.886 54.840 -0.003 0.000 0.942 27 L CB 0.804 42.862 42.059 -0.002 0.000 1.283 27 L HN 0.809 nan 8.230 nan 0.000 0.442 28 T N 3.943 118.495 114.554 -0.003 0.000 2.751 28 T HA 0.163 4.513 4.350 0.000 0.000 0.279 28 T C 0.842 175.541 174.700 -0.003 0.000 0.941 28 T CA -0.052 62.046 62.100 -0.004 0.000 1.192 28 T CB -0.148 68.717 68.868 -0.005 0.000 0.883 28 T HN 0.750 nan 8.240 nan 0.000 0.534 29 G N 4.097 112.896 108.800 -0.002 0.000 2.491 29 G HA2 0.224 4.184 3.960 0.000 0.000 0.238 29 G HA3 0.224 4.184 3.960 0.000 0.000 0.238 29 G C 0.268 175.167 174.900 -0.001 0.000 1.277 29 G CA -0.625 44.474 45.100 -0.001 0.000 0.851 29 G HN 0.801 nan 8.290 nan 0.000 0.573 30 S N 0.484 116.183 115.700 -0.001 0.000 2.714 30 S HA 0.207 4.677 4.470 0.000 0.000 0.318 30 S C 1.236 175.836 174.600 -0.000 0.000 1.219 30 S CA 0.204 58.404 58.200 -0.000 0.000 1.175 30 S CB -0.192 63.008 63.200 0.001 0.000 0.961 30 S HN 0.987 nan 8.310 nan 0.000 0.518 31 A N 4.615 127.434 122.820 -0.001 0.000 2.577 31 A HA 0.640 4.960 4.320 0.000 0.000 0.280 31 A C 0.854 178.438 177.584 0.000 0.000 1.331 31 A CA 0.204 52.240 52.037 -0.001 0.000 0.935 31 A CB -0.854 18.145 19.000 -0.002 0.000 1.082 31 A HN 1.964 nan 8.150 nan 0.000 0.525 32 A N -1.358 121.463 122.820 0.001 0.000 2.165 32 A HA 0.352 4.672 4.320 0.000 0.000 0.272 32 A C 0.319 177.904 177.584 0.002 0.000 1.398 32 A CA 0.959 52.998 52.037 0.003 0.000 0.726 32 A CB -1.680 17.322 19.000 0.004 0.000 1.179 32 A HN 2.466 nan 8.150 nan 0.000 0.327 33 A N 0.492 123.313 122.820 0.002 0.000 2.586 33 A HA 0.867 5.187 4.320 0.000 0.000 0.291 33 A C -0.587 176.997 177.584 0.000 0.000 1.062 33 A CA 0.044 52.081 52.037 -0.000 0.000 0.666 33 A CB 0.916 19.913 19.000 -0.006 0.000 1.281 33 A HN 1.342 nan 8.150 nan 0.000 0.421 34 K N -0.287 120.112 120.400 -0.002 0.000 2.331 34 K HA 0.783 5.103 4.320 0.000 0.000 0.238 34 K C -0.153 176.435 176.600 -0.020 0.000 1.058 34 K CA -0.256 56.032 56.287 0.001 0.000 0.871 34 K CB 1.931 34.442 32.500 0.018 0.000 1.292 34 K HN 0.806 nan 8.250 nan 0.000 0.470 35 S N -0.743 114.946 115.700 -0.019 0.000 2.508 35 S HA 0.246 4.716 4.470 0.000 0.000 0.284 35 S C 0.453 174.967 174.600 -0.144 0.000 1.192 35 S CA -0.240 57.925 58.200 -0.058 0.000 1.070 35 S CB 0.586 63.770 63.200 -0.027 0.000 1.004 35 S HN 0.651 nan 8.310 nan 0.000 0.493 36 T N 2.153 116.552 114.554 -0.258 0.000 3.044 36 T HA 0.341 4.691 4.350 0.000 0.000 0.250 36 T C 0.625 174.852 174.700 -0.787 0.000 1.081 36 T CA -0.135 61.624 62.100 -0.568 0.000 1.040 36 T CB 0.037 68.674 68.868 -0.385 0.000 0.962 36 T HN 0.417 nan 8.240 nan 0.000 0.506 37 R N 0.915 121.198 120.500 -0.362 0.000 2.528 37 R HA 0.765 5.105 4.340 0.000 0.000 0.271 37 R C 0.443 176.745 176.300 0.003 0.000 1.056 37 R CA 0.369 56.356 56.100 -0.188 0.000 1.117 37 R CB 1.159 31.408 30.300 -0.084 0.000 1.085 37 R HN 0.462 nan 8.270 nan 0.000 0.530 38 G N -0.159 108.721 108.800 0.133 0.000 2.601 38 G HA2 0.299 4.259 3.960 0.000 0.000 0.291 38 G HA3 0.299 4.259 3.960 0.000 0.000 0.291 38 G C -1.696 173.290 174.900 0.142 0.000 1.456 38 G CA -0.590 44.643 45.100 0.222 0.000 0.804 38 G HN 0.432 nan 8.290 nan 0.000 0.499 39 E N 0.071 120.329 120.200 0.096 0.000 2.183 39 E HA 0.554 4.904 4.350 0.000 0.000 0.271 39 E C -0.237 176.387 176.600 0.040 0.000 0.919 39 E CA -0.610 55.825 56.400 0.058 0.000 0.781 39 E CB 2.153 31.875 29.700 0.038 0.000 1.140 39 E HN 0.276 nan 8.360 nan 0.000 0.402 40 V N 5.501 125.433 119.914 0.030 0.000 2.715 40 V HA 0.040 4.160 4.120 0.000 0.000 0.299 40 V C 1.027 177.124 176.094 0.005 0.000 1.054 40 V CA 0.370 62.678 62.300 0.012 0.000 1.077 40 V CB 1.020 32.851 31.823 0.013 0.000 0.972 40 V HN 0.750 nan 8.190 nan 0.000 0.484 41 L N 2.696 123.916 121.223 -0.005 0.000 2.663 41 L HA 0.642 4.982 4.340 0.000 0.000 0.218 41 L C 0.682 177.546 176.870 -0.009 0.000 1.043 41 L CA 0.685 55.520 54.840 -0.007 0.000 0.876 41 L CB 0.216 42.268 42.059 -0.011 0.000 1.263 41 L HN 0.719 nan 8.230 nan 0.000 0.486 42 A N -0.162 122.649 122.820 -0.015 0.000 2.594 42 A HA 0.773 5.093 4.320 0.000 0.000 0.295 42 A C -1.522 176.053 177.584 -0.016 0.000 1.071 42 A CA -0.422 51.607 52.037 -0.014 0.000 0.685 42 A CB 1.960 20.949 19.000 -0.018 0.000 1.285 42 A HN -0.192 nan 8.150 nan 0.000 0.405 43 V N 0.827 120.736 119.914 -0.010 0.000 2.686 43 V HA 0.686 4.806 4.120 0.000 0.000 0.306 43 V C 0.861 176.956 176.094 0.001 0.000 1.065 43 V CA -0.117 62.180 62.300 -0.005 0.000 0.894 43 V CB 1.701 33.525 31.823 0.002 0.000 1.004 43 V HN 1.461 nan 8.190 nan 0.000 0.424 44 G N 2.220 111.023 108.800 0.005 0.000 2.621 44 G HA2 0.205 4.165 3.960 0.000 0.000 0.271 44 G HA3 0.205 4.165 3.960 0.000 0.000 0.271 44 G C 0.755 175.684 174.900 0.048 0.000 1.236 44 G CA -0.321 44.792 45.100 0.023 0.000 0.958 44 G HN 0.688 nan 8.290 nan 0.000 0.512 45 N N 0.356 119.103 118.700 0.079 0.000 2.006 45 N HA -0.011 4.729 4.740 0.000 0.000 0.196 45 N C 1.087 176.629 175.510 0.054 0.000 1.057 45 N CA 1.737 54.827 53.050 0.065 0.000 0.853 45 N CB -0.402 38.130 38.487 0.076 0.000 1.051 45 N HN 0.824 nan 8.380 nan 0.000 0.423 46 G N -0.848 107.996 108.800 0.073 0.000 2.342 46 G HA2 0.271 4.231 3.960 0.000 0.000 0.297 46 G HA3 0.271 4.231 3.960 0.000 0.000 0.297 46 G C -1.524 173.383 174.900 0.011 0.000 1.313 46 G CA -0.833 44.289 45.100 0.036 0.000 0.830 46 G HN 0.194 nan 8.290 nan 0.000 0.506 47 R N -0.163 120.331 120.500 -0.010 0.000 2.438 47 R HA 0.409 4.749 4.340 0.000 0.000 0.287 47 R C 1.042 177.278 176.300 -0.106 0.000 1.077 47 R CA -0.377 55.701 56.100 -0.037 0.000 1.034 47 R CB 0.398 30.693 30.300 -0.009 0.000 0.993 47 R HN 0.435 nan 8.270 nan 0.000 0.459 48 I N 3.951 124.413 120.570 -0.179 0.000 2.480 48 I HA -0.097 4.073 4.170 0.000 0.000 0.251 48 I C 0.812 176.875 176.117 -0.091 0.000 1.124 48 I CA 0.132 61.323 61.300 -0.181 0.000 1.444 48 I CB -0.153 37.690 38.000 -0.261 0.000 1.098 48 I HN 0.483 nan 8.210 nan 0.000 0.428 49 L N 1.996 123.181 121.223 -0.062 0.000 2.654 49 L HA -0.226 4.114 4.340 0.000 0.000 0.309 49 L C 1.209 178.062 176.870 -0.029 0.000 1.267 49 L CA 0.830 55.650 54.840 -0.033 0.000 0.866 49 L CB -0.124 41.925 42.059 -0.016 0.000 1.108 49 L HN 0.399 nan 8.230 nan 0.000 0.516 50 E N 1.423 121.611 120.200 -0.021 0.000 4.047 50 E HA -0.307 4.043 4.350 0.000 0.000 0.340 50 E C 0.698 177.286 176.600 -0.019 0.000 0.720 50 E CA 1.042 57.432 56.400 -0.017 0.000 1.320 50 E CB -0.963 28.729 29.700 -0.014 0.000 1.685 50 E HN 0.933 nan 8.360 nan 0.000 0.416 51 N N -1.385 117.300 118.700 -0.025 0.000 3.773 51 N HA -0.262 4.479 4.740 0.000 0.000 0.227 51 N C 0.541 176.033 175.510 -0.029 0.000 0.182 51 N CA 3.250 56.284 53.050 -0.026 0.000 3.385 51 N CB -1.728 36.748 38.487 -0.018 0.000 1.230 51 N HN 1.062 nan 8.380 nan 0.000 0.280 52 G N 1.530 110.317 108.800 -0.022 0.000 2.930 52 G HA2 -0.022 3.938 3.960 0.000 0.000 0.322 52 G HA3 -0.022 3.938 3.960 0.000 0.000 0.322 52 G C 0.555 175.439 174.900 -0.026 0.000 0.250 52 G CA 1.440 46.528 45.100 -0.020 0.000 1.215 52 G HN 0.945 nan 8.290 nan 0.000 0.231 53 E N 0.315 120.499 120.200 -0.026 0.000 3.586 53 E HA -0.287 4.063 4.350 0.000 0.000 0.433 53 E C 0.624 177.197 176.600 -0.044 0.000 1.629 53 E CA 2.004 58.387 56.400 -0.030 0.000 1.590 53 E CB -0.657 29.031 29.700 -0.020 0.000 1.485 53 E HN 0.922 nan 8.360 nan 0.000 0.412 54 V N 0.982 120.872 119.914 -0.039 0.000 2.653 54 V HA 0.201 4.321 4.120 0.000 0.000 0.298 54 V C -0.768 175.310 176.094 -0.027 0.000 1.097 54 V CA -0.954 61.317 62.300 -0.049 0.000 0.908 54 V CB 1.603 33.392 31.823 -0.057 0.000 1.024 54 V HN 0.499 nan 8.190 nan 0.000 0.435 55 K N 5.045 125.432 120.400 -0.023 0.000 2.297 55 K HA 0.511 4.831 4.320 0.000 0.000 0.286 55 K C -2.636 173.963 176.600 -0.003 0.000 1.053 55 K CA -1.314 54.967 56.287 -0.010 0.000 0.940 55 K CB 1.690 34.186 32.500 -0.008 0.000 1.019 55 K HN 0.346 nan 8.250 nan 0.000 0.475 56 P HA 0.076 nan 4.420 nan 0.000 0.271 56 P C -0.159 177.148 177.300 0.011 0.000 1.233 56 P CA -0.310 62.795 63.100 0.009 0.000 0.789 56 P CB 0.619 32.324 31.700 0.008 0.000 0.951 57 L N 0.790 122.022 121.223 0.014 0.000 2.416 57 L HA 0.247 4.587 4.340 0.000 0.000 0.262 57 L C 0.958 177.836 176.870 0.013 0.000 1.093 57 L CA -0.247 54.602 54.840 0.015 0.000 0.801 57 L CB 0.171 42.241 42.059 0.018 0.000 1.191 57 L HN 0.231 nan 8.230 nan 0.000 0.459 58 D N -0.407 120.002 120.400 0.014 0.000 2.328 58 D HA 0.042 4.682 4.640 0.000 0.000 0.221 58 D C -0.092 176.217 176.300 0.015 0.000 1.072 58 D CA 0.246 54.254 54.000 0.014 0.000 0.850 58 D CB 0.324 41.132 40.800 0.014 0.000 0.922 58 D HN 0.231 nan 8.370 nan 0.000 0.516 59 V N -0.772 119.152 119.914 0.016 0.000 2.370 59 V HA 0.401 4.521 4.120 0.000 0.000 0.283 59 V C -0.163 175.939 176.094 0.013 0.000 1.023 59 V CA -1.217 61.092 62.300 0.016 0.000 0.857 59 V CB 1.288 33.122 31.823 0.019 0.000 0.985 59 V HN -0.065 nan 8.190 nan 0.000 0.443 60 K N 3.571 123.979 120.400 0.012 0.000 2.174 60 K HA 0.590 4.910 4.320 0.000 0.000 0.275 60 K C -0.376 176.230 176.600 0.010 0.000 1.015 60 K CA -0.809 55.484 56.287 0.010 0.000 0.933 60 K CB 1.787 34.293 32.500 0.009 0.000 1.025 60 K HN 0.481 nan 8.250 nan 0.000 0.463 61 V N 2.464 122.382 119.914 0.007 0.000 2.546 61 V HA 0.034 4.154 4.120 0.000 0.000 0.279 61 V C 1.306 177.404 176.094 0.007 0.000 0.968 61 V CA 1.659 63.962 62.300 0.005 0.000 1.157 61 V CB -0.780 31.045 31.823 0.003 0.000 0.938 61 V HN 1.188 nan 8.190 nan 0.000 0.464 62 G N 3.278 112.084 108.800 0.010 0.000 2.173 62 G HA2 -0.127 3.833 3.960 0.000 0.000 0.142 62 G HA3 -0.127 3.833 3.960 0.000 0.000 0.142 62 G C -0.241 174.668 174.900 0.016 0.000 1.019 62 G CA -0.346 44.761 45.100 0.012 0.000 0.699 62 G HN 0.613 nan 8.290 nan 0.000 0.495 63 D N 0.390 120.801 120.400 0.019 0.000 2.339 63 D HA 0.394 5.034 4.640 0.000 0.000 0.245 63 D C 0.894 177.213 176.300 0.031 0.000 1.115 63 D CA 0.151 54.165 54.000 0.023 0.000 0.917 63 D CB 1.226 42.041 40.800 0.025 0.000 1.192 63 D HN 0.274 nan 8.370 nan 0.000 0.428 64 I N 1.567 122.155 120.570 0.029 0.000 2.291 64 I HA 0.112 4.282 4.170 0.000 0.000 0.292 64 I C 0.270 176.412 176.117 0.041 0.000 1.064 64 I CA -0.676 60.644 61.300 0.035 0.000 1.269 64 I CB 0.708 38.721 38.000 0.022 0.000 1.418 64 I HN 0.020 nan 8.210 nan 0.000 0.485 65 V N 4.996 124.952 119.914 0.070 0.000 2.715 65 V HA 0.619 4.739 4.120 0.000 0.000 0.310 65 V C -0.314 175.832 176.094 0.087 0.000 1.054 65 V CA -0.800 61.551 62.300 0.086 0.000 0.928 65 V CB 2.098 33.990 31.823 0.116 0.000 1.007 65 V HN 0.493 nan 8.190 nan 0.000 0.437 66 I N 5.240 125.832 120.570 0.038 0.000 2.331 66 I HA 0.592 4.762 4.170 0.000 0.000 0.292 66 I C -0.233 175.901 176.117 0.029 0.000 0.998 66 I CA -0.183 61.083 61.300 -0.057 0.000 1.267 66 I CB 1.074 39.034 38.000 -0.068 0.000 1.386 66 I HN 0.833 nan 8.210 nan 0.000 0.476 67 F N 4.248 124.200 119.950 0.003 0.000 2.631 67 F HA 0.511 5.038 4.527 -0.000 0.000 0.328 67 F C -0.532 175.272 175.800 0.005 0.000 1.067 67 F CA -1.251 56.751 58.000 0.004 0.000 0.969 67 F CB 1.010 40.011 39.000 0.002 0.000 1.332 67 F HN 0.324 nan 8.300 nan 0.000 0.490 68 N N 1.592 120.478 118.700 0.310 0.000 2.439 68 N HA 0.016 4.756 4.740 0.000 0.000 0.249 68 N C -0.845 174.868 175.510 0.340 0.000 1.003 68 N CA -0.116 53.056 53.050 0.204 0.000 0.942 68 N CB 0.667 39.228 38.487 0.124 0.000 1.115 68 N HN 0.833 nan 8.380 nan 0.000 0.505 69 D N 3.397 123.983 120.400 0.310 0.000 2.736 69 D HA 0.048 4.688 4.640 0.000 0.000 0.228 69 D C 0.671 177.065 176.300 0.156 0.000 1.077 69 D CA 0.085 54.262 54.000 0.295 0.000 1.096 69 D CB -0.261 40.681 40.800 0.238 0.000 1.138 69 D HN 0.670 nan 8.370 nan 0.000 0.461 70 G N 0.222 109.103 108.800 0.136 0.000 2.489 70 G HA2 -0.109 3.851 3.960 0.000 0.000 0.271 70 G HA3 -0.109 3.851 3.960 0.000 0.000 0.271 70 G C 0.621 175.593 174.900 0.121 0.000 1.427 70 G CA -0.329 44.843 45.100 0.121 0.000 1.057 70 G HN 0.395 nan 8.290 nan 0.000 0.532 71 Y N 0.397 120.712 120.300 0.026 0.000 2.243 71 Y HA 0.085 4.635 4.550 0.000 0.000 0.293 71 Y C 2.674 178.577 175.900 0.005 0.000 1.124 71 Y CA 1.890 59.999 58.100 0.015 0.000 1.159 71 Y CB -0.400 38.068 38.460 0.012 0.000 1.008 71 Y HN 0.380 nan 8.280 nan 0.000 0.527 72 G N 0.099 108.906 108.800 0.011 0.000 2.653 72 G HA2 -0.062 3.898 3.960 0.000 0.000 0.212 72 G HA3 -0.062 3.898 3.960 0.000 0.000 0.212 72 G C 0.055 174.877 174.900 -0.130 0.000 1.138 72 G CA 0.457 45.517 45.100 -0.068 0.000 0.782 72 G HN 0.147 nan 8.290 nan 0.000 0.535 73 V N 2.003 121.835 119.914 -0.136 0.000 2.408 73 V HA 0.273 4.393 4.120 0.000 0.000 0.267 73 V C -0.161 175.829 176.094 -0.173 0.000 1.047 73 V CA -0.482 61.729 62.300 -0.148 0.000 0.937 73 V CB 1.100 32.857 31.823 -0.109 0.000 0.999 73 V HN 0.119 nan 8.190 nan 0.000 0.472 74 K N 2.708 123.011 120.400 -0.162 0.000 2.221 74 K HA 0.606 4.926 4.320 0.000 0.000 0.243 74 K C -0.268 176.265 176.600 -0.112 0.000 0.968 74 K CA -0.522 55.679 56.287 -0.142 0.000 0.846 74 K CB 2.102 34.523 32.500 -0.132 0.000 1.141 74 K HN 0.536 nan 8.250 nan 0.000 0.434 75 S N 1.126 116.774 115.700 -0.087 0.000 2.454 75 S HA 0.414 4.884 4.470 0.000 0.000 0.306 75 S C -0.870 173.697 174.600 -0.054 0.000 1.100 75 S CA -0.479 57.682 58.200 -0.064 0.000 1.087 75 S CB 0.658 63.832 63.200 -0.044 0.000 1.019 75 S HN 0.402 nan 8.310 nan 0.000 0.480 76 E N 2.013 122.184 120.200 -0.049 0.000 2.433 76 E HA 0.461 4.811 4.350 0.000 0.000 0.273 76 E C -1.446 175.136 176.600 -0.030 0.000 0.950 76 E CA -0.786 55.590 56.400 -0.041 0.000 0.796 76 E CB 1.958 31.629 29.700 -0.047 0.000 1.330 76 E HN 0.516 nan 8.360 nan 0.000 0.455 77 K N 1.262 121.646 120.400 -0.026 0.000 2.535 77 K HA 0.519 4.839 4.320 0.000 0.000 0.253 77 K C -1.419 175.170 176.600 -0.019 0.000 0.953 77 K CA -0.253 56.023 56.287 -0.019 0.000 0.863 77 K CB 0.506 32.996 32.500 -0.016 0.000 1.111 77 K HN 0.292 nan 8.250 nan 0.000 0.431 78 I N 3.995 124.555 120.570 -0.017 0.000 2.439 78 I HA 0.227 4.397 4.170 0.000 0.000 0.285 78 I C -0.318 175.791 176.117 -0.012 0.000 1.021 78 I CA -0.105 61.185 61.300 -0.016 0.000 1.091 78 I CB 1.927 39.915 38.000 -0.019 0.000 1.242 78 I HN 0.796 nan 8.210 nan 0.000 0.439 79 D N 4.340 124.734 120.400 -0.011 0.000 3.070 79 D HA -0.292 4.348 4.640 0.000 0.000 0.220 79 D C 0.262 176.558 176.300 -0.007 0.000 1.176 79 D CA 1.111 55.106 54.000 -0.008 0.000 0.924 79 D CB -0.571 40.225 40.800 -0.007 0.000 1.124 79 D HN 0.891 nan 8.370 nan 0.000 0.411 80 N N -0.080 118.615 118.700 -0.008 0.000 2.920 80 N HA -0.157 4.583 4.740 0.000 0.000 0.247 80 N C -0.935 174.572 175.510 -0.006 0.000 1.123 80 N CA 0.878 53.924 53.050 -0.006 0.000 0.711 80 N CB -0.471 38.013 38.487 -0.005 0.000 1.065 80 N HN 0.333 nan 8.380 nan 0.000 0.554 81 E N 0.511 120.707 120.200 -0.007 0.000 2.238 81 E HA 0.347 4.697 4.350 0.000 0.000 0.267 81 E C -0.580 176.015 176.600 -0.008 0.000 0.887 81 E CA -0.495 55.901 56.400 -0.006 0.000 0.769 81 E CB 0.958 30.655 29.700 -0.005 0.000 1.187 81 E HN 0.024 nan 8.360 nan 0.000 0.416 82 E N 1.881 122.078 120.200 -0.004 0.000 2.104 82 E HA 0.199 4.549 4.350 0.000 0.000 0.278 82 E C -0.695 175.901 176.600 -0.007 0.000 1.127 82 E CA -0.177 56.220 56.400 -0.004 0.000 0.897 82 E CB 0.277 29.980 29.700 0.004 0.000 1.043 82 E HN 0.350 nan 8.360 nan 0.000 0.410 83 V N 1.080 120.982 119.914 -0.020 0.000 3.001 83 V HA 0.701 4.821 4.120 0.000 0.000 0.314 83 V C -0.570 175.489 176.094 -0.058 0.000 1.099 83 V CA -1.106 61.173 62.300 -0.034 0.000 0.989 83 V CB 1.930 33.731 31.823 -0.036 0.000 1.040 83 V HN 0.297 nan 8.190 nan 0.000 0.434 84 L N 2.908 124.076 121.223 -0.091 0.000 2.370 84 L HA 0.710 5.050 4.340 0.000 0.000 0.266 84 L C -0.624 176.151 176.870 -0.159 0.000 1.002 84 L CA -0.303 54.451 54.840 -0.144 0.000 0.818 84 L CB 2.006 43.929 42.059 -0.228 0.000 1.325 84 L HN 0.623 nan 8.230 nan 0.000 0.418 85 I N 4.165 124.640 120.570 -0.158 0.000 2.468 85 I HA 0.587 4.757 4.170 0.000 0.000 0.285 85 I C -0.466 175.560 176.117 -0.153 0.000 1.039 85 I CA -0.288 60.928 61.300 -0.140 0.000 1.074 85 I CB 1.458 39.395 38.000 -0.104 0.000 1.228 85 I HN 0.592 nan 8.210 nan 0.000 0.436 86 M N 3.899 123.407 119.600 -0.153 0.000 2.755 86 M HA 0.633 5.113 4.480 0.000 0.000 0.273 86 M C -0.940 175.310 176.300 -0.083 0.000 1.278 86 M CA -0.542 54.680 55.300 -0.129 0.000 0.819 86 M CB 2.041 34.533 32.600 -0.180 0.000 1.694 86 M HN 0.453 nan 8.290 nan 0.000 0.460 87 S N -0.524 115.148 115.700 -0.048 0.000 2.693 87 S HA 0.267 4.737 4.470 0.000 0.000 0.276 87 S C 0.724 175.318 174.600 -0.009 0.000 1.192 87 S CA -0.001 58.188 58.200 -0.018 0.000 0.994 87 S CB 1.688 64.891 63.200 0.004 0.000 1.012 87 S HN 0.885 nan 8.310 nan 0.000 0.550 88 E N 0.943 121.146 120.200 0.006 0.000 2.130 88 E HA -0.183 4.167 4.350 0.000 0.000 0.196 88 E C 1.732 178.347 176.600 0.026 0.000 0.998 88 E CA 1.598 58.007 56.400 0.016 0.000 0.806 88 E CB -0.407 29.305 29.700 0.020 0.000 0.738 88 E HN 0.788 nan 8.360 nan 0.000 0.459 89 S N 1.108 116.823 115.700 0.026 0.000 2.402 89 S HA -0.182 4.288 4.470 0.000 0.000 0.233 89 S C 1.357 175.983 174.600 0.042 0.000 1.030 89 S CA 1.431 59.650 58.200 0.032 0.000 1.003 89 S CB -0.196 63.023 63.200 0.031 0.000 0.813 89 S HN 0.338 nan 8.310 nan 0.000 0.477 90 D N 0.772 121.197 120.400 0.041 0.000 2.347 90 D HA 0.194 4.834 4.640 0.000 0.000 0.213 90 D C 0.358 176.723 176.300 0.109 0.000 0.985 90 D CA 0.308 54.347 54.000 0.065 0.000 0.879 90 D CB 0.053 40.874 40.800 0.035 0.000 0.919 90 D HN 0.401 nan 8.370 nan 0.000 0.526 91 I N 1.390 122.013 120.570 0.088 0.000 2.365 91 I HA 0.077 4.247 4.170 0.000 0.000 0.291 91 I C 1.434 177.604 176.117 0.089 0.000 1.004 91 I CA -0.305 61.067 61.300 0.120 0.000 1.311 91 I CB 1.877 39.930 38.000 0.088 0.000 1.401 91 I HN -0.232 nan 8.210 nan 0.000 0.491 92 L N 5.213 126.490 121.223 0.091 0.000 2.467 92 L HA 0.474 4.814 4.340 0.000 0.000 0.213 92 L C 0.749 177.642 176.870 0.038 0.000 1.053 92 L CA 0.266 55.138 54.840 0.055 0.000 0.847 92 L CB 0.247 42.332 42.059 0.043 0.000 1.075 92 L HN 0.772 nan 8.230 nan 0.000 0.479 93 A N -0.288 122.557 122.820 0.040 0.000 2.536 93 A HA 0.703 5.023 4.320 0.000 0.000 0.293 93 A C -1.597 176.005 177.584 0.031 0.000 1.119 93 A CA -0.470 51.583 52.037 0.027 0.000 0.654 93 A CB 1.237 20.245 19.000 0.014 0.000 1.291 93 A HN -0.026 nan 8.150 nan 0.000 0.439 94 I N 0.058 120.641 120.570 0.022 0.000 2.646 94 I HA 0.472 4.642 4.170 0.000 0.000 0.299 94 I C -0.826 175.299 176.117 0.012 0.000 1.036 94 I CA -1.097 60.216 61.300 0.021 0.000 1.074 94 I CB 2.219 40.232 38.000 0.021 0.000 1.258 94 I HN 0.260 nan 8.210 nan 0.000 0.430 95 V N 4.946 124.867 119.914 0.012 0.000 2.270 95 V HA 0.229 4.349 4.120 0.000 0.000 0.263 95 V C 0.142 176.240 176.094 0.007 0.000 1.066 95 V CA -0.380 61.924 62.300 0.006 0.000 0.857 95 V CB -0.092 31.732 31.823 0.002 0.000 1.099 95 V HN 0.703 nan 8.190 nan 0.000 0.476 96 E N 2.715 122.918 120.200 0.006 0.000 2.254 96 E HA 0.738 5.088 4.350 0.000 0.000 0.261 96 E C 0.757 177.359 176.600 0.004 0.000 1.051 96 E CA -0.185 56.219 56.400 0.006 0.000 0.902 96 E CB 1.250 30.954 29.700 0.006 0.000 1.168 96 E HN 0.759 nan 8.360 nan 0.000 0.423 97 A N 0.000 122.822 122.820 0.004 0.000 2.254 97 A HA 0.000 4.320 4.320 0.000 0.000 0.244 97 A CA 0.000 52.039 52.037 0.003 0.000 0.836 97 A CB 0.000 19.001 19.000 0.002 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486