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 3ohj_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA 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 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 K N 3.236 123.654 120.400 0.030 0.000 2.248 2 K HA 0.766 5.086 4.320 -0.000 0.000 0.281 2 K C -0.074 176.544 176.600 0.030 0.000 1.054 2 K CA -0.431 55.873 56.287 0.028 0.000 0.903 2 K CB 1.192 33.704 32.500 0.020 0.000 1.077 2 K HN 0.540 nan 8.250 nan 0.000 0.474 3 V N -0.079 119.856 119.914 0.036 0.000 2.823 3 V HA 0.574 4.694 4.120 -0.000 0.000 0.312 3 V C 0.002 176.112 176.094 0.028 0.000 1.072 3 V CA -1.177 61.142 62.300 0.032 0.000 0.937 3 V CB 1.901 33.749 31.823 0.041 0.000 1.013 3 V HN 0.570 nan 8.190 nan 0.000 0.430 4 I N 4.397 124.979 120.570 0.019 0.000 2.287 4 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 4 I C 0.027 176.153 176.117 0.014 0.000 1.069 4 I CA -0.318 60.991 61.300 0.015 0.000 1.237 4 I CB 0.850 38.855 38.000 0.009 0.000 1.418 4 I HN 0.481 nan 8.210 nan 0.000 0.481 5 L N 5.863 127.099 121.223 0.020 0.000 2.461 5 L HA 0.190 4.530 4.340 -0.000 0.000 0.272 5 L C 1.037 177.913 176.870 0.011 0.000 1.197 5 L CA -0.145 54.708 54.840 0.021 0.000 0.836 5 L CB 0.547 42.625 42.059 0.032 0.000 1.105 5 L HN 0.651 nan 8.230 nan 0.000 0.477 6 L N -0.081 121.145 121.223 0.005 0.000 2.488 6 L HA 0.198 4.538 4.340 -0.000 0.000 0.186 6 L C 1.008 177.879 176.870 0.002 0.000 1.124 6 L CA 0.002 54.841 54.840 -0.001 0.000 0.838 6 L CB -0.194 41.859 42.059 -0.010 0.000 1.107 6 L HN 0.569 nan 8.230 nan 0.000 0.494 7 E N 1.129 121.331 120.200 0.003 0.000 2.585 7 E HA 0.118 4.468 4.350 -0.000 0.000 0.256 7 E C -2.270 174.341 176.600 0.019 0.000 1.383 7 E CA -0.946 55.460 56.400 0.009 0.000 1.029 7 E CB -0.065 29.642 29.700 0.012 0.000 1.044 7 E HN 0.071 nan 8.360 nan 0.000 0.595 8 P HA 0.465 nan 4.420 nan 0.000 0.288 8 P C -1.175 176.151 177.300 0.043 0.000 1.300 8 P CA -0.484 62.634 63.100 0.030 0.000 0.910 8 P CB 1.357 33.070 31.700 0.021 0.000 1.256 9 L N -1.387 119.866 121.223 0.050 0.000 2.600 9 L HA 0.460 4.800 4.340 -0.000 0.000 0.257 9 L C 0.172 177.070 176.870 0.047 0.000 1.048 9 L CA -1.147 53.731 54.840 0.063 0.000 0.869 9 L CB 1.459 43.578 42.059 0.100 0.000 1.482 9 L HN 0.284 nan 8.230 nan 0.000 0.408 10 E N 1.194 121.419 120.200 0.042 0.000 2.413 10 E HA -0.051 4.299 4.350 -0.000 0.000 0.263 10 E C 0.433 177.043 176.600 0.016 0.000 1.015 10 E CA 0.643 57.057 56.400 0.024 0.000 0.916 10 E CB 0.555 30.265 29.700 0.016 0.000 0.947 10 E HN 0.699 nan 8.360 nan 0.000 0.440 11 N N 1.580 120.284 118.700 0.007 0.000 2.853 11 N HA -0.280 4.460 4.740 -0.000 0.000 0.239 11 N C -0.818 174.696 175.510 0.007 0.000 0.967 11 N CA 2.012 55.062 53.050 -0.001 0.000 0.973 11 N CB -1.213 37.264 38.487 -0.016 0.000 1.104 11 N HN 0.433 nan 8.380 nan 0.000 0.602 12 L N -6.201 115.035 121.223 0.021 0.000 2.849 12 L HA 0.735 5.075 4.340 -0.000 0.000 0.256 12 L C 0.419 177.314 176.870 0.042 0.000 0.951 12 L CA -0.390 54.468 54.840 0.031 0.000 1.003 12 L CB 1.453 43.537 42.059 0.042 0.000 1.408 12 L HN -0.037 nan 8.230 nan 0.000 0.463 13 G N 0.579 109.399 108.800 0.033 0.000 2.917 13 G HA2 0.060 4.020 3.960 -0.000 0.000 0.202 13 G HA3 0.060 4.020 3.960 -0.000 0.000 0.202 13 G C -0.262 174.653 174.900 0.025 0.000 1.302 13 G CA -0.121 44.998 45.100 0.033 0.000 0.685 13 G HN 0.559 nan 8.290 nan 0.000 0.914 14 D N 2.513 122.924 120.400 0.018 0.000 3.304 14 D HA 0.051 4.691 4.640 -0.000 0.000 0.241 14 D C 1.399 177.708 176.300 0.014 0.000 1.310 14 D CA 0.522 54.529 54.000 0.013 0.000 0.884 14 D CB 0.472 41.278 40.800 0.010 0.000 1.167 14 D HN 0.327 nan 8.370 nan 0.000 0.598 15 V N 1.959 121.880 119.914 0.012 0.000 3.524 15 V HA 0.251 4.371 4.120 -0.000 0.000 0.303 15 V C 1.648 177.748 176.094 0.009 0.000 1.130 15 V CA 0.644 62.951 62.300 0.011 0.000 1.225 15 V CB 0.840 32.667 31.823 0.008 0.000 1.056 15 V HN 0.854 nan 8.190 nan 0.000 0.495 16 G N 1.309 110.114 108.800 0.008 0.000 2.228 16 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.270 16 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.270 16 G C 0.453 175.358 174.900 0.009 0.000 0.976 16 G CA 0.963 46.067 45.100 0.006 0.000 0.636 16 G HN 1.490 nan 8.290 nan 0.000 0.542 17 Q N 0.054 119.861 119.800 0.012 0.000 2.340 17 Q HA 0.511 4.851 4.340 -0.000 0.000 0.249 17 Q C -0.180 175.830 176.000 0.017 0.000 0.957 17 Q CA -0.464 55.347 55.803 0.014 0.000 0.882 17 Q CB 1.114 29.861 28.738 0.016 0.000 1.235 17 Q HN 0.213 nan 8.270 nan 0.000 0.439 18 V N 5.019 124.942 119.914 0.016 0.000 2.318 18 V HA 0.275 4.394 4.120 -0.000 0.000 0.271 18 V C -0.280 175.827 176.094 0.022 0.000 1.030 18 V CA -0.363 61.949 62.300 0.019 0.000 0.844 18 V CB 1.027 32.858 31.823 0.015 0.000 1.015 18 V HN 0.586 nan 8.190 nan 0.000 0.460 19 V N 5.176 125.108 119.914 0.030 0.000 2.769 19 V HA 0.670 4.790 4.120 -0.000 0.000 0.312 19 V C -0.918 175.199 176.094 0.039 0.000 1.058 19 V CA -0.672 61.648 62.300 0.033 0.000 0.952 19 V CB 2.504 34.351 31.823 0.041 0.000 1.019 19 V HN 0.999 nan 8.190 nan 0.000 0.445 20 D N 5.139 125.559 120.400 0.033 0.000 2.233 20 D HA 0.534 5.174 4.640 -0.000 0.000 0.240 20 D C -0.161 176.163 176.300 0.040 0.000 1.074 20 D CA -0.344 53.676 54.000 0.034 0.000 0.838 20 D CB 1.713 42.525 40.800 0.021 0.000 1.124 20 D HN 0.630 nan 8.370 nan 0.000 0.475 21 V N -0.978 118.974 119.914 0.063 0.000 3.158 21 V HA 0.621 4.741 4.120 -0.000 0.000 0.311 21 V C -0.176 175.963 176.094 0.074 0.000 1.181 21 V CA -1.510 60.837 62.300 0.077 0.000 1.054 21 V CB 1.418 33.354 31.823 0.189 0.000 1.085 21 V HN 0.355 nan 8.190 nan 0.000 0.446 22 K N 2.210 122.651 120.400 0.068 0.000 2.447 22 K HA 0.296 4.616 4.320 -0.000 0.000 0.281 22 K C -1.831 174.831 176.600 0.104 0.000 1.031 22 K CA -0.959 55.367 56.287 0.065 0.000 1.019 22 K CB 0.985 33.508 32.500 0.039 0.000 0.918 22 K HN 0.563 nan 8.250 nan 0.000 0.476 23 P HA -0.276 nan 4.420 nan 0.000 0.219 23 P C 1.031 178.378 177.300 0.078 0.000 1.161 23 P CA 1.786 64.923 63.100 0.062 0.000 0.909 23 P CB 0.082 31.806 31.700 0.041 0.000 0.793 24 G N -2.015 106.836 108.800 0.084 0.000 2.440 24 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 24 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 24 G C 1.575 176.560 174.900 0.140 0.000 1.154 24 G CA 0.829 45.984 45.100 0.092 0.000 0.767 24 G HN 0.278 nan 8.290 nan 0.000 0.552 25 Y N 1.693 122.008 120.300 0.025 0.000 2.081 25 Y HA -0.140 4.410 4.550 -0.000 0.000 0.280 25 Y C 3.061 179.015 175.900 0.089 0.000 1.163 25 Y CA 1.699 59.822 58.100 0.038 0.000 1.135 25 Y CB -0.158 38.306 38.460 0.007 0.000 0.970 25 Y HN 0.295 nan 8.280 nan 0.000 0.498 26 A N 0.727 123.597 122.820 0.084 0.000 1.834 26 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 26 A C 2.170 179.744 177.584 -0.017 0.000 1.203 26 A CA 2.136 54.173 52.037 0.000 0.000 0.621 26 A CB -0.965 18.061 19.000 0.044 0.000 0.841 26 A HN 0.533 nan 8.150 nan 0.000 0.446 27 R N -0.674 119.835 120.500 0.016 0.000 2.153 27 R HA -0.167 4.173 4.340 -0.000 0.000 0.252 27 R C 0.771 177.071 176.300 -0.000 0.000 1.158 27 R CA 1.674 57.779 56.100 0.008 0.000 0.975 27 R CB -0.315 29.997 30.300 0.020 0.000 0.871 27 R HN 0.513 nan 8.270 nan 0.000 0.450 28 N N -2.028 116.681 118.700 0.015 0.000 2.184 28 N HA 0.038 4.778 4.740 -0.000 0.000 0.206 28 N C 0.007 175.549 175.510 0.054 0.000 1.151 28 N CA 0.330 53.398 53.050 0.030 0.000 0.878 28 N CB 0.713 39.234 38.487 0.057 0.000 1.014 28 N HN 0.228 nan 8.380 nan 0.000 0.512 29 Y N -0.066 120.119 120.300 -0.190 0.000 3.261 29 Y HA 0.285 4.835 4.550 -0.000 0.000 0.157 29 Y C 1.560 177.295 175.900 -0.275 0.000 0.889 29 Y CA -0.106 57.834 58.100 -0.267 0.000 1.869 29 Y CB -0.292 37.876 38.460 -0.487 0.000 1.379 29 Y HN -0.255 nan 8.280 nan 0.000 0.306 30 L N 0.646 121.748 121.223 -0.201 0.000 1.934 30 L HA -0.317 4.023 4.340 -0.000 0.000 0.227 30 L C 2.221 179.003 176.870 -0.147 0.000 1.084 30 L CA 1.595 56.331 54.840 -0.173 0.000 0.790 30 L CB -1.243 40.744 42.059 -0.120 0.000 0.896 30 L HN 0.351 nan 8.230 nan 0.000 0.437 31 L N -0.213 120.953 121.223 -0.095 0.000 2.030 31 L HA -0.225 4.115 4.340 -0.000 0.000 0.222 31 L C 0.530 177.345 176.870 -0.091 0.000 1.082 31 L CA 2.700 57.497 54.840 -0.072 0.000 0.785 31 L CB -2.659 39.373 42.059 -0.044 0.000 0.895 31 L HN 0.262 nan 8.230 nan 0.000 0.439 32 P HA -0.143 nan 4.420 nan 0.000 0.214 32 P C 0.778 177.989 177.300 -0.149 0.000 1.163 32 P CA 1.385 64.416 63.100 -0.115 0.000 0.883 32 P CB -0.101 31.526 31.700 -0.121 0.000 0.788 33 R N -0.362 119.997 120.500 -0.236 0.000 3.732 33 R HA 0.289 4.629 4.340 -0.000 0.000 0.258 33 R C 1.132 177.323 176.300 -0.181 0.000 1.661 33 R CA 0.481 56.429 56.100 -0.253 0.000 1.424 33 R CB -1.138 28.893 30.300 -0.448 0.000 1.308 33 R HN 0.193 nan 8.270 nan 0.000 0.634 34 G N 0.951 109.676 108.800 -0.125 0.000 2.230 34 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.270 34 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.270 34 G C 0.838 175.691 174.900 -0.078 0.000 0.987 34 G CA 0.506 45.554 45.100 -0.086 0.000 0.664 34 G HN 0.454 nan 8.290 nan 0.000 0.539 35 L N -0.614 120.547 121.223 -0.104 0.000 2.465 35 L HA 0.455 4.795 4.340 -0.000 0.000 0.224 35 L C 1.498 178.350 176.870 -0.031 0.000 1.145 35 L CA 0.977 55.776 54.840 -0.068 0.000 0.834 35 L CB -0.536 41.474 42.059 -0.083 0.000 0.944 35 L HN 0.791 nan 8.230 nan 0.000 0.451 36 A N -1.328 121.470 122.820 -0.036 0.000 2.428 36 A HA 0.665 4.985 4.320 -0.000 0.000 0.304 36 A C -1.469 176.105 177.584 -0.018 0.000 1.085 36 A CA -0.498 51.530 52.037 -0.014 0.000 0.605 36 A CB 0.977 19.980 19.000 0.007 0.000 1.393 36 A HN -0.243 nan 8.150 nan 0.000 0.541 37 V N -0.408 119.502 119.914 -0.006 0.000 3.147 37 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 37 V C -0.989 175.107 176.094 0.004 0.000 1.209 37 V CA -0.760 61.536 62.300 -0.006 0.000 1.023 37 V CB 1.718 33.537 31.823 -0.007 0.000 1.059 37 V HN 0.908 nan 8.190 nan 0.000 0.435 38 L N 1.530 122.755 121.223 0.004 0.000 2.456 38 L HA 0.489 4.829 4.340 -0.000 0.000 0.272 38 L C 1.216 178.091 176.870 0.009 0.000 1.189 38 L CA 0.388 55.233 54.840 0.009 0.000 0.846 38 L CB 0.038 42.102 42.059 0.008 0.000 1.111 38 L HN 0.825 nan 8.230 nan 0.000 0.475 39 A N 1.086 123.913 122.820 0.012 0.000 2.711 39 A HA 0.189 4.509 4.320 -0.000 0.000 0.242 39 A C 0.930 178.519 177.584 0.008 0.000 1.607 39 A CA 0.091 52.135 52.037 0.011 0.000 1.370 39 A CB -1.574 17.434 19.000 0.013 0.000 0.934 39 A HN 0.804 nan 8.150 nan 0.000 0.628 40 T N -1.992 112.566 114.554 0.006 0.000 2.926 40 T HA 0.096 4.446 4.350 -0.000 0.000 0.307 40 T C 0.962 175.664 174.700 0.004 0.000 1.059 40 T CA 0.118 62.221 62.100 0.005 0.000 1.122 40 T CB 0.513 69.383 68.868 0.003 0.000 0.972 40 T HN 0.550 nan 8.240 nan 0.000 0.545 41 E N 1.837 122.039 120.200 0.004 0.000 2.114 41 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 41 E C 2.055 178.656 176.600 0.002 0.000 1.008 41 E CA 1.519 57.921 56.400 0.003 0.000 0.810 41 E CB -0.271 29.431 29.700 0.003 0.000 0.739 41 E HN 0.734 nan 8.360 nan 0.000 0.456 42 S N 0.643 116.344 115.700 0.002 0.000 2.436 42 S HA -0.156 4.314 4.470 -0.000 0.000 0.208 42 S C 1.667 176.267 174.600 0.001 0.000 1.063 42 S CA 1.021 59.221 58.200 0.001 0.000 1.120 42 S CB -0.330 62.870 63.200 0.000 0.000 1.053 42 S HN 0.245 nan 8.310 nan 0.000 0.407 43 N N 1.474 120.174 118.700 0.000 0.000 2.139 43 N HA -0.200 4.540 4.740 -0.000 0.000 0.199 43 N C 1.828 177.339 175.510 0.001 0.000 1.003 43 N CA 1.629 54.679 53.050 0.000 0.000 0.892 43 N CB -0.864 37.624 38.487 0.000 0.000 1.039 43 N HN 0.375 nan 8.380 nan 0.000 0.461 44 L N 1.349 122.574 121.223 0.003 0.000 1.978 44 L HA -0.268 4.072 4.340 -0.000 0.000 0.218 44 L C 2.644 179.515 176.870 0.003 0.000 1.075 44 L CA 2.072 56.914 54.840 0.004 0.000 0.767 44 L CB -0.445 41.617 42.059 0.004 0.000 0.890 44 L HN 0.411 nan 8.230 nan 0.000 0.434 45 K N -0.331 120.070 120.400 0.002 0.000 2.116 45 K HA -0.022 4.297 4.320 -0.000 0.000 0.203 45 K C 1.995 178.595 176.600 0.001 0.000 1.052 45 K CA 1.056 57.344 56.287 0.002 0.000 0.952 45 K CB -0.410 32.091 32.500 0.002 0.000 0.729 45 K HN 0.178 nan 8.250 nan 0.000 0.446 46 A N 1.541 124.362 122.820 0.001 0.000 2.139 46 A HA -0.130 4.190 4.320 -0.000 0.000 0.221 46 A C 2.085 179.669 177.584 -0.000 0.000 1.159 46 A CA 1.285 53.322 52.037 -0.000 0.000 0.662 46 A CB -0.552 18.447 19.000 -0.001 0.000 0.796 46 A HN 0.407 nan 8.150 nan 0.000 0.463 47 L N -0.717 120.506 121.223 0.001 0.000 2.068 47 L HA -0.039 4.301 4.340 -0.000 0.000 0.204 47 L C 2.220 179.091 176.870 0.001 0.000 1.076 47 L CA 1.996 56.837 54.840 0.001 0.000 0.753 47 L CB -0.473 41.587 42.059 0.002 0.000 0.910 47 L HN 0.307 nan 8.230 nan 0.000 0.439 48 E N 0.149 120.350 120.200 0.001 0.000 2.187 48 E HA -0.279 4.071 4.350 -0.000 0.000 0.199 48 E C 1.991 178.592 176.600 0.001 0.000 1.004 48 E CA 1.287 57.688 56.400 0.002 0.000 0.813 48 E CB -0.229 29.472 29.700 0.002 0.000 0.736 48 E HN 0.643 nan 8.360 nan 0.000 0.468 49 A N 1.275 124.096 122.820 0.001 0.000 1.828 49 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 49 A C 2.216 179.800 177.584 -0.000 0.000 1.203 49 A CA 1.549 53.587 52.037 0.000 0.000 0.614 49 A CB -0.595 18.404 19.000 -0.000 0.000 0.844 49 A HN 0.143 nan 8.150 nan 0.000 0.445 50 R N -0.817 119.682 120.500 -0.001 0.000 2.133 50 R HA -0.182 4.157 4.340 -0.000 0.000 0.245 50 R C 2.016 178.315 176.300 -0.002 0.000 1.137 50 R CA 1.781 57.880 56.100 -0.002 0.000 0.947 50 R CB -0.709 29.590 30.300 -0.002 0.000 0.865 50 R HN 0.497 nan 8.270 nan 0.000 0.437 51 I N 1.326 121.895 120.570 -0.001 0.000 2.315 51 I HA -0.308 3.862 4.170 -0.000 0.000 0.251 51 I C 2.517 178.634 176.117 -0.001 0.000 1.125 51 I CA 1.633 62.932 61.300 -0.001 0.000 1.392 51 I CB -0.675 37.325 38.000 0.000 0.000 1.065 51 I HN 0.334 nan 8.210 nan 0.000 0.424 52 R N 0.802 121.302 120.500 0.000 0.000 2.064 52 R HA 0.111 4.451 4.340 -0.000 0.000 0.221 52 R C 2.371 178.671 176.300 0.000 0.000 1.136 52 R CA 1.004 57.105 56.100 0.001 0.000 0.980 52 R CB -0.864 29.437 30.300 0.002 0.000 0.876 52 R HN 0.086 nan 8.270 nan 0.000 0.437 53 A N 2.112 124.932 122.820 0.000 0.000 1.848 53 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 53 A C 2.268 179.851 177.584 -0.002 0.000 1.220 53 A CA 1.871 53.908 52.037 -0.000 0.000 0.645 53 A CB -1.112 17.887 19.000 -0.001 0.000 0.842 53 A HN 0.492 nan 8.150 nan 0.000 0.451 54 Q N -0.485 119.313 119.800 -0.003 0.000 2.325 54 Q HA -0.214 4.126 4.340 -0.000 0.000 0.211 54 Q C 2.022 178.017 176.000 -0.007 0.000 0.988 54 Q CA 1.868 57.667 55.803 -0.006 0.000 0.887 54 Q CB -0.379 28.354 28.738 -0.008 0.000 0.915 54 Q HN 0.652 nan 8.270 nan 0.000 0.440 55 A N 0.522 123.340 122.820 -0.004 0.000 2.081 55 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 55 A C 1.705 179.289 177.584 -0.000 0.000 1.158 55 A CA 1.079 53.114 52.037 -0.003 0.000 0.724 55 A CB 0.043 19.042 19.000 -0.001 0.000 0.826 55 A HN 0.416 nan 8.150 nan 0.000 0.463 56 K N -1.305 119.096 120.400 0.001 0.000 2.373 56 K HA 0.286 4.606 4.320 -0.000 0.000 0.200 56 K C 1.633 178.236 176.600 0.006 0.000 1.054 56 K CA 0.077 56.367 56.287 0.005 0.000 1.065 56 K CB 0.195 32.698 32.500 0.006 0.000 0.886 56 K HN 0.207 nan 8.250 nan 0.000 0.546 57 R N 0.761 121.263 120.500 0.002 0.000 2.112 57 R HA 0.217 4.557 4.340 -0.000 0.000 0.216 57 R C 1.295 177.596 176.300 0.001 0.000 1.080 57 R CA 0.476 56.578 56.100 0.003 0.000 0.996 57 R CB 0.049 30.349 30.300 0.000 0.000 0.902 57 R HN 0.294 nan 8.270 nan 0.000 0.449 58 L N 0.953 122.172 121.223 -0.007 0.000 2.660 58 L HA 0.186 4.526 4.340 -0.000 0.000 0.238 58 L C 0.531 177.396 176.870 -0.007 0.000 1.161 58 L CA -0.016 54.814 54.840 -0.017 0.000 0.937 58 L CB 0.419 42.459 42.059 -0.032 0.000 1.122 58 L HN 0.167 nan 8.230 nan 0.000 0.435 59 A N -1.353 121.471 122.820 0.006 0.000 2.713 59 A HA 0.228 4.548 4.320 -0.000 0.000 0.296 59 A C 1.117 178.718 177.584 0.027 0.000 1.255 59 A CA -0.156 51.892 52.037 0.019 0.000 0.955 59 A CB 0.069 19.078 19.000 0.015 0.000 1.149 59 A HN 0.283 nan 8.150 nan 0.000 0.538 60 E N -0.708 119.510 120.200 0.030 0.000 2.474 60 E HA 0.197 4.547 4.350 -0.000 0.000 0.215 60 E C 1.543 178.179 176.600 0.059 0.000 0.867 60 E CA 0.407 56.830 56.400 0.037 0.000 1.135 60 E CB 0.263 29.979 29.700 0.026 0.000 1.147 60 E HN 0.333 nan 8.360 nan 0.000 0.534 61 R N 0.045 120.587 120.500 0.070 0.000 2.299 61 R HA 0.209 4.549 4.340 -0.000 0.000 0.197 61 R C 1.176 177.637 176.300 0.268 0.000 0.971 61 R CA 0.532 56.715 56.100 0.137 0.000 1.030 61 R CB 0.297 30.643 30.300 0.077 0.000 0.932 61 R HN -0.197 nan 8.270 nan 0.000 0.477 62 K N -0.667 119.838 120.400 0.174 0.000 2.478 62 K HA 0.336 4.656 4.320 -0.000 0.000 0.205 62 K C 0.276 176.926 176.600 0.083 0.000 1.033 62 K CA 0.135 56.521 56.287 0.166 0.000 1.091 62 K CB 1.340 33.924 32.500 0.140 0.000 0.844 62 K HN 0.118 nan 8.250 nan 0.000 0.507 63 A N 0.071 122.933 122.820 0.070 0.000 2.192 63 A HA 0.114 4.434 4.320 -0.000 0.000 0.208 63 A C 1.222 178.829 177.584 0.039 0.000 1.220 63 A CA 0.165 52.229 52.037 0.045 0.000 0.900 63 A CB 0.362 19.384 19.000 0.037 0.000 0.937 63 A HN 0.050 nan 8.150 nan 0.000 0.487 64 E N -0.259 119.970 120.200 0.048 0.000 2.413 64 E HA 0.249 4.599 4.350 -0.000 0.000 0.203 64 E C 1.488 178.107 176.600 0.033 0.000 0.957 64 E CA 0.834 57.258 56.400 0.040 0.000 0.950 64 E CB -0.169 29.561 29.700 0.049 0.000 0.957 64 E HN 0.443 nan 8.360 nan 0.000 0.497 65 A N 1.304 124.137 122.820 0.022 0.000 2.259 65 A HA 0.007 4.327 4.320 -0.000 0.000 0.208 65 A C 1.216 178.783 177.584 -0.028 0.000 1.201 65 A CA 0.478 52.500 52.037 -0.026 0.000 0.824 65 A CB 0.062 18.964 19.000 -0.163 0.000 0.838 65 A HN -0.056 nan 8.150 nan 0.000 0.485 66 E N -0.974 119.225 120.200 -0.002 0.000 2.606 66 E HA 0.114 4.464 4.350 -0.000 0.000 0.224 66 E C 0.585 177.189 176.600 0.006 0.000 0.930 66 E CA 0.053 56.453 56.400 0.000 0.000 1.125 66 E CB 0.367 30.071 29.700 0.006 0.000 1.123 66 E HN 0.560 nan 8.360 nan 0.000 0.522 67 R N 0.512 121.018 120.500 0.010 0.000 2.546 67 R HA 0.354 4.694 4.340 -0.000 0.000 0.320 67 R C 1.475 177.780 176.300 0.008 0.000 1.021 67 R CA 0.072 56.179 56.100 0.010 0.000 1.088 67 R CB 0.650 30.959 30.300 0.013 0.000 1.278 67 R HN -0.005 nan 8.270 nan 0.000 0.557 68 L N -1.288 119.939 121.223 0.007 0.000 3.066 68 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 68 L C 1.402 178.269 176.870 -0.005 0.000 1.101 68 L CA 0.118 54.958 54.840 -0.000 0.000 1.022 68 L CB 0.327 42.390 42.059 0.007 0.000 1.600 68 L HN -0.134 nan 8.230 nan 0.000 0.559 69 K N 0.268 120.669 120.400 0.002 0.000 2.555 69 K HA -0.023 4.297 4.320 -0.000 0.000 0.193 69 K C 0.545 177.145 176.600 0.000 0.000 1.032 69 K CA 0.806 57.094 56.287 0.002 0.000 1.004 69 K CB 0.344 32.844 32.500 0.000 0.000 0.804 69 K HN 0.365 nan 8.250 nan 0.000 0.496 70 E N 0.124 120.325 120.200 0.000 0.000 2.489 70 E HA 0.026 4.376 4.350 -0.000 0.000 0.204 70 E C 1.539 178.140 176.600 0.002 0.000 1.006 70 E CA 0.183 56.584 56.400 0.002 0.000 0.936 70 E CB 0.550 30.252 29.700 0.003 0.000 1.002 70 E HN 0.506 nan 8.360 nan 0.000 0.488 71 I N -3.281 117.290 120.570 0.001 0.000 3.939 71 I HA 0.114 4.284 4.170 -0.000 0.000 0.313 71 I C 1.227 177.347 176.117 0.006 0.000 1.274 71 I CA 0.038 61.341 61.300 0.005 0.000 1.301 71 I CB 0.360 38.364 38.000 0.006 0.000 1.105 71 I HN -0.108 nan 8.210 nan 0.000 0.427 72 L N 1.222 122.440 121.223 -0.009 0.000 2.638 72 L HA 0.225 4.565 4.340 -0.000 0.000 0.232 72 L C 1.933 178.797 176.870 -0.011 0.000 1.099 72 L CA 0.894 55.721 54.840 -0.021 0.000 0.883 72 L CB -0.020 41.999 42.059 -0.066 0.000 1.136 72 L HN 0.304 nan 8.230 nan 0.000 0.492 73 E N -0.036 120.163 120.200 -0.002 0.000 2.481 73 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 73 E C 1.294 177.898 176.600 0.007 0.000 1.047 73 E CA 0.836 57.238 56.400 0.004 0.000 0.867 73 E CB 0.303 30.006 29.700 0.005 0.000 0.858 73 E HN 0.469 nan 8.360 nan 0.000 0.513 74 N N -1.075 117.630 118.700 0.009 0.000 2.684 74 N HA 0.130 4.870 4.740 -0.000 0.000 0.220 74 N C -0.733 174.789 175.510 0.020 0.000 1.037 74 N CA -0.238 52.819 53.050 0.012 0.000 0.975 74 N CB 0.199 38.692 38.487 0.009 0.000 1.426 74 N HN 0.062 nan 8.380 nan 0.000 0.450 75 L N 2.327 123.568 121.223 0.029 0.000 2.410 75 L HA 0.269 4.609 4.340 -0.000 0.000 0.273 75 L C 0.538 177.446 176.870 0.064 0.000 1.144 75 L CA 0.172 55.048 54.840 0.060 0.000 0.863 75 L CB 0.271 42.385 42.059 0.092 0.000 1.140 75 L HN 0.341 nan 8.230 nan 0.000 0.463 76 T N 2.376 116.978 114.554 0.080 0.000 2.898 76 T HA 0.495 4.845 4.350 -0.000 0.000 0.283 76 T C 0.949 175.686 174.700 0.061 0.000 1.059 76 T CA -0.411 61.718 62.100 0.049 0.000 0.958 76 T CB 0.602 69.493 68.868 0.038 0.000 1.594 76 T HN 0.551 nan 8.240 nan 0.000 0.598 77 L N -0.930 120.303 121.223 0.016 0.000 2.614 77 L HA 0.318 4.658 4.340 -0.000 0.000 0.185 77 L C 0.166 177.062 176.870 0.045 0.000 1.098 77 L CA -0.213 54.614 54.840 -0.022 0.000 0.852 77 L CB -0.584 41.427 42.059 -0.080 0.000 1.213 77 L HN 0.857 nan 8.230 nan 0.000 0.491 78 T N 2.983 117.557 114.554 0.033 0.000 0.587 78 T HA -0.127 4.223 4.350 -0.000 0.000 0.768 78 T C -0.669 174.047 174.700 0.026 0.000 0.992 78 T CA 0.277 62.396 62.100 0.032 0.000 4.050 78 T CB -0.379 68.510 68.868 0.035 0.000 2.287 78 T HN 0.039 nan 8.240 nan 0.000 0.395 79 I N 5.741 126.323 120.570 0.020 0.000 2.498 79 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 79 I C -2.191 173.929 176.117 0.004 0.000 1.032 79 I CA -3.063 58.245 61.300 0.013 0.000 1.073 79 I CB 1.787 39.795 38.000 0.013 0.000 1.251 79 I HN 0.262 nan 8.210 nan 0.000 0.426 80 P HA 0.130 nan 4.420 nan 0.000 0.241 80 P C -0.323 176.966 177.300 -0.019 0.000 1.760 80 P CA 0.024 63.117 63.100 -0.011 0.000 1.081 80 P CB -0.076 31.621 31.700 -0.005 0.000 1.975 81 V N 3.486 123.381 119.914 -0.031 0.000 2.348 81 V HA 0.206 4.326 4.120 -0.000 0.000 0.270 81 V C 1.135 177.159 176.094 -0.117 0.000 1.037 81 V CA -0.790 61.484 62.300 -0.043 0.000 0.872 81 V CB 0.595 32.404 31.823 -0.024 0.000 1.002 81 V HN 0.350 nan 8.190 nan 0.000 0.464 82 R N 4.213 124.644 120.500 -0.115 0.000 2.549 82 R HA 0.310 4.650 4.340 -0.000 0.000 0.336 82 R C -0.056 175.829 176.300 -0.693 0.000 0.891 82 R CA 0.791 56.747 56.100 -0.240 0.000 1.102 82 R CB -0.117 30.158 30.300 -0.042 0.000 0.899 82 R HN 0.866 nan 8.270 nan 0.000 0.407 83 A N 2.875 125.136 122.820 -0.932 0.000 2.583 83 A HA 0.719 5.039 4.320 -0.000 0.000 0.289 83 A C -0.660 176.413 177.584 -0.851 0.000 1.151 83 A CA -0.377 50.910 52.037 -1.249 0.000 0.695 83 A CB 1.917 20.671 19.000 -0.411 0.000 1.290 83 A HN 0.715 nan 8.150 nan 0.000 0.419 84 G N 0.424 109.066 108.800 -0.264 0.000 3.446 84 G HA2 0.543 4.503 3.960 -0.000 0.000 0.314 84 G HA3 0.543 4.503 3.960 -0.000 0.000 0.314 84 G C -0.129 174.826 174.900 0.092 0.000 1.539 84 G CA 0.494 45.636 45.100 0.069 0.000 0.848 84 G HN 0.893 nan 8.290 nan 0.000 0.488 85 E N 0.087 120.301 120.200 0.023 0.000 2.973 85 E HA -0.287 4.063 4.350 -0.000 0.000 0.318 85 E C 1.660 178.280 176.600 0.034 0.000 1.406 85 E CA 1.415 57.830 56.400 0.026 0.000 1.522 85 E CB -1.407 28.315 29.700 0.037 0.000 1.856 85 E HN 0.402 nan 8.360 nan 0.000 0.541 86 T N 1.281 115.861 114.554 0.043 0.000 2.555 86 T HA -0.186 4.164 4.350 -0.000 0.000 0.264 86 T C 1.058 175.799 174.700 0.069 0.000 1.083 86 T CA 2.068 64.196 62.100 0.045 0.000 1.179 86 T CB -0.218 68.675 68.868 0.042 0.000 0.863 86 T HN 0.130 nan 8.240 nan 0.000 0.412 87 K N 1.649 122.106 120.400 0.094 0.000 2.339 87 K HA 0.228 4.548 4.320 -0.000 0.000 0.286 87 K C -0.317 176.392 176.600 0.183 0.000 1.050 87 K CA -0.101 56.259 56.287 0.122 0.000 0.956 87 K CB 0.126 32.693 32.500 0.110 0.000 0.990 87 K HN 0.168 nan 8.250 nan 0.000 0.475 88 I N 6.082 126.746 120.570 0.157 0.000 2.519 88 I HA -0.048 4.122 4.170 -0.000 0.000 0.287 88 I C 0.837 177.136 176.117 0.302 0.000 1.047 88 I CA -0.139 61.262 61.300 0.168 0.000 1.381 88 I CB 0.539 38.604 38.000 0.108 0.000 1.417 88 I HN 0.695 nan 8.210 nan 0.000 0.540 89 Y N 4.745 125.057 120.300 0.019 0.000 2.277 89 Y HA 0.019 4.569 4.550 -0.000 0.000 0.258 89 Y C 1.888 177.795 175.900 0.012 0.000 1.056 89 Y CA -0.023 58.085 58.100 0.014 0.000 1.057 89 Y CB -1.212 37.255 38.460 0.012 0.000 1.018 89 Y HN 0.520 nan 8.280 nan 0.000 0.471 90 G N 1.023 109.946 108.800 0.205 0.000 2.365 90 G HA2 0.334 4.294 3.960 -0.000 0.000 0.293 90 G HA3 0.334 4.294 3.960 -0.000 0.000 0.293 90 G C -0.081 174.862 174.900 0.072 0.000 1.128 90 G CA -0.146 45.016 45.100 0.104 0.000 0.971 90 G HN 0.382 nan 8.290 nan 0.000 0.422 91 S N 1.156 116.888 115.700 0.054 0.000 2.558 91 S HA 0.024 4.494 4.470 -0.000 0.000 0.293 91 S C 0.375 174.986 174.600 0.019 0.000 1.292 91 S CA -0.484 57.736 58.200 0.034 0.000 1.063 91 S CB 1.619 64.831 63.200 0.020 0.000 0.831 91 S HN 1.087 nan 8.310 nan 0.000 0.499 92 V N 5.553 125.472 119.914 0.008 0.000 2.304 92 V HA 0.356 4.476 4.120 -0.000 0.000 0.262 92 V C 1.014 177.095 176.094 -0.023 0.000 1.061 92 V CA 0.237 62.535 62.300 -0.004 0.000 0.872 92 V CB -0.351 31.471 31.823 -0.002 0.000 1.077 92 V HN 1.282 nan 8.190 nan 0.000 0.480 93 T N 4.532 119.077 114.554 -0.015 0.000 5.430 93 T HA 0.325 4.675 4.350 -0.000 0.000 0.400 93 T C 1.304 175.991 174.700 -0.022 0.000 0.998 93 T CA 0.671 62.759 62.100 -0.019 0.000 0.892 93 T CB 0.114 68.976 68.868 -0.010 0.000 1.448 93 T HN 0.917 nan 8.240 nan 0.000 0.414 94 A N 0.059 122.872 122.820 -0.012 0.000 2.055 94 A HA 0.296 4.616 4.320 -0.000 0.000 0.205 94 A C 2.300 179.884 177.584 -0.000 0.000 1.235 94 A CA 0.132 52.166 52.037 -0.005 0.000 0.822 94 A CB -0.210 18.792 19.000 0.004 0.000 0.903 94 A HN 0.713 nan 8.150 nan 0.000 0.473 95 K N 0.573 120.973 120.400 -0.000 0.000 2.097 95 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 95 K C 1.092 177.690 176.600 -0.003 0.000 1.050 95 K CA 1.335 57.623 56.287 0.001 0.000 0.938 95 K CB -0.214 32.288 32.500 0.002 0.000 0.718 95 K HN 0.349 nan 8.250 nan 0.000 0.442 96 D N 1.528 121.925 120.400 -0.005 0.000 2.120 96 D HA -0.183 4.457 4.640 -0.000 0.000 0.191 96 D C 2.017 178.309 176.300 -0.014 0.000 0.994 96 D CA 1.299 55.296 54.000 -0.006 0.000 0.838 96 D CB -0.397 40.400 40.800 -0.004 0.000 0.976 96 D HN 0.115 nan 8.370 nan 0.000 0.447 97 I N 1.392 121.951 120.570 -0.018 0.000 2.113 97 I HA -0.343 3.827 4.170 -0.000 0.000 0.242 97 I C 2.601 178.695 176.117 -0.038 0.000 1.064 97 I CA 1.395 62.677 61.300 -0.030 0.000 1.320 97 I CB -0.394 37.590 38.000 -0.028 0.000 1.028 97 I HN -0.047 nan 8.210 nan 0.000 0.406 98 A N 0.549 123.356 122.820 -0.022 0.000 1.859 98 A HA -0.327 3.993 4.320 -0.000 0.000 0.217 98 A C 2.326 179.893 177.584 -0.028 0.000 1.198 98 A CA 2.302 54.326 52.037 -0.022 0.000 0.629 98 A CB -0.974 18.026 19.000 0.001 0.000 0.830 98 A HN 0.577 nan 8.150 nan 0.000 0.446 99 E N 0.021 120.211 120.200 -0.017 0.000 2.035 99 E HA -0.204 4.146 4.350 -0.000 0.000 0.204 99 E C 1.769 178.355 176.600 -0.022 0.000 1.025 99 E CA 1.542 57.933 56.400 -0.014 0.000 0.835 99 E CB -0.348 29.348 29.700 -0.007 0.000 0.764 99 E HN 0.493 nan 8.360 nan 0.000 0.457 100 A N 0.458 123.262 122.820 -0.026 0.000 2.261 100 A HA 0.036 4.356 4.320 -0.000 0.000 0.208 100 A C 1.607 179.152 177.584 -0.064 0.000 1.223 100 A CA 0.211 52.230 52.037 -0.030 0.000 0.833 100 A CB -0.071 18.917 19.000 -0.020 0.000 0.830 100 A HN 0.373 nan 8.150 nan 0.000 0.483 101 L N -1.266 119.907 121.223 -0.083 0.000 2.500 101 L HA 0.176 4.516 4.340 -0.000 0.000 0.219 101 L C 2.279 179.089 176.870 -0.099 0.000 1.057 101 L CA 2.037 56.792 54.840 -0.142 0.000 0.854 101 L CB -0.763 41.204 42.059 -0.153 0.000 1.078 101 L HN 0.343 nan 8.230 nan 0.000 0.480 102 S N -0.127 115.540 115.700 -0.057 0.000 2.469 102 S HA -0.095 4.375 4.470 -0.000 0.000 0.238 102 S C 1.638 176.232 174.600 -0.010 0.000 0.998 102 S CA 1.196 59.378 58.200 -0.029 0.000 0.957 102 S CB -0.111 63.079 63.200 -0.018 0.000 0.764 102 S HN 0.599 nan 8.310 nan 0.000 0.514 103 R N -0.916 119.581 120.500 -0.006 0.000 2.539 103 R HA 0.316 4.656 4.340 -0.000 0.000 0.342 103 R C 1.838 178.160 176.300 0.037 0.000 0.941 103 R CA -0.005 56.103 56.100 0.014 0.000 1.146 103 R CB -0.073 30.232 30.300 0.008 0.000 1.541 103 R HN 0.365 nan 8.270 nan 0.000 0.525 104 Q N 0.029 119.863 119.800 0.057 0.000 2.324 104 Q HA 0.083 4.423 4.340 -0.000 0.000 0.207 104 Q C 1.028 177.207 176.000 0.298 0.000 0.928 104 Q CA 0.835 56.724 55.803 0.143 0.000 0.890 104 Q CB 0.546 29.365 28.738 0.134 0.000 1.001 104 Q HN 0.539 nan 8.270 nan 0.000 0.517 105 H N -2.162 116.898 119.070 -0.017 0.000 2.788 105 H HA 0.302 4.858 4.556 -0.000 0.000 0.262 105 H C 0.144 175.462 175.328 -0.017 0.000 0.968 105 H CA 0.172 56.209 56.048 -0.018 0.000 1.218 105 H CB 1.478 31.226 29.762 -0.023 0.000 1.443 105 H HN 0.359 nan 8.280 nan 0.000 0.478 106 G N 1.462 110.324 108.800 0.103 0.000 2.754 106 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.215 106 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.215 106 G C -0.776 174.136 174.900 0.021 0.000 1.121 106 G CA -0.106 45.021 45.100 0.044 0.000 0.954 106 G HN 0.174 nan 8.290 nan 0.000 0.511 107 V N -0.134 119.776 119.914 -0.008 0.000 2.962 107 V HA 0.824 4.944 4.120 -0.000 0.000 0.313 107 V C 0.422 176.491 176.094 -0.041 0.000 1.099 107 V CA -0.621 61.662 62.300 -0.029 0.000 0.971 107 V CB 2.280 34.069 31.823 -0.056 0.000 1.028 107 V HN 0.420 nan 8.190 nan 0.000 0.430 108 T N 4.970 119.503 114.554 -0.034 0.000 2.794 108 T HA 0.838 5.188 4.350 -0.000 0.000 0.280 108 T C -0.479 174.206 174.700 -0.024 0.000 0.987 108 T CA -0.051 62.037 62.100 -0.020 0.000 0.993 108 T CB 0.783 69.652 68.868 0.002 0.000 0.939 108 T HN 0.600 nan 8.240 nan 0.000 0.449 109 I N -0.650 119.919 120.570 -0.002 0.000 3.229 109 I HA 0.529 4.699 4.170 -0.000 0.000 0.313 109 I C -1.428 174.751 176.117 0.102 0.000 1.317 109 I CA -1.237 60.097 61.300 0.057 0.000 0.940 109 I CB 1.743 39.713 38.000 -0.050 0.000 1.315 109 I HN 0.313 nan 8.210 nan 0.000 0.484 110 D N 3.182 123.694 120.400 0.187 0.000 2.198 110 D HA 0.263 4.903 4.640 -0.000 0.000 0.245 110 D C -1.989 174.380 176.300 0.115 0.000 1.079 110 D CA -1.159 52.911 54.000 0.117 0.000 0.854 110 D CB 1.796 42.647 40.800 0.085 0.000 1.148 110 D HN 0.394 nan 8.370 nan 0.000 0.456 111 P HA -0.068 nan 4.420 nan 0.000 0.250 111 P C 0.410 177.733 177.300 0.040 0.000 1.239 111 P CA 0.782 63.910 63.100 0.047 0.000 0.756 111 P CB 0.320 32.035 31.700 0.025 0.000 1.013 112 K N -1.118 119.307 120.400 0.041 0.000 2.511 112 K HA 0.195 4.515 4.320 -0.000 0.000 0.206 112 K C 1.596 178.185 176.600 -0.018 0.000 1.333 112 K CA -0.326 55.967 56.287 0.009 0.000 0.957 112 K CB 0.344 32.843 32.500 -0.001 0.000 1.172 112 K HN -0.136 nan 8.250 nan 0.000 0.547 113 R N 1.445 121.929 120.500 -0.027 0.000 2.328 113 R HA 0.132 4.472 4.340 -0.000 0.000 0.200 113 R C 1.689 177.904 176.300 -0.142 0.000 0.983 113 R CA 0.353 56.319 56.100 -0.223 0.000 1.062 113 R CB -0.400 29.596 30.300 -0.508 0.000 0.956 113 R HN 0.249 nan 8.270 nan 0.000 0.479 114 L N 0.008 121.279 121.223 0.079 0.000 2.131 114 L HA 0.011 4.351 4.340 -0.000 0.000 0.206 114 L C 1.010 177.913 176.870 0.056 0.000 1.087 114 L CA 0.983 55.910 54.840 0.145 0.000 0.767 114 L CB -0.327 41.790 42.059 0.097 0.000 0.917 114 L HN 0.217 nan 8.230 nan 0.000 0.441 115 A N 0.265 123.088 122.820 0.005 0.000 2.872 115 A HA -0.231 4.089 4.320 -0.000 0.000 0.273 115 A C 0.230 177.809 177.584 -0.008 0.000 1.442 115 A CA 0.422 52.453 52.037 -0.009 0.000 0.801 115 A CB -2.296 16.697 19.000 -0.013 0.000 1.031 115 A HN 0.310 nan 8.150 nan 0.000 0.582 116 L N 0.864 122.082 121.223 -0.010 0.000 2.401 116 L HA 0.385 4.725 4.340 -0.000 0.000 0.283 116 L C 1.489 178.338 176.870 -0.035 0.000 1.151 116 L CA 0.601 55.422 54.840 -0.032 0.000 0.942 116 L CB 0.011 42.049 42.059 -0.035 0.000 1.283 116 L HN 0.583 nan 8.230 nan 0.000 0.442 117 E N 3.167 123.346 120.200 -0.035 0.000 2.021 117 E HA -0.192 4.158 4.350 -0.000 0.000 0.200 117 E C -0.049 176.532 176.600 -0.033 0.000 1.015 117 E CA 1.230 57.613 56.400 -0.029 0.000 0.824 117 E CB -0.038 29.648 29.700 -0.024 0.000 0.762 117 E HN 0.528 nan 8.360 nan 0.000 0.454 118 K N 0.667 121.039 120.400 -0.046 0.000 2.208 118 K HA 0.226 4.546 4.320 -0.000 0.000 0.247 118 K C -2.123 174.437 176.600 -0.066 0.000 0.953 118 K CA -2.257 54.003 56.287 -0.045 0.000 0.837 118 K CB 1.736 34.213 32.500 -0.039 0.000 1.131 118 K HN 0.007 nan 8.250 nan 0.000 0.431 119 P HA -0.060 nan 4.420 nan 0.000 0.251 119 P C 0.317 177.574 177.300 -0.072 0.000 1.251 119 P CA 0.786 63.855 63.100 -0.052 0.000 0.763 119 P CB -0.206 31.479 31.700 -0.025 0.000 1.067 120 I N -2.087 118.422 120.570 -0.103 0.000 4.892 120 I HA -0.443 3.727 4.170 -0.000 0.000 0.038 120 I C 0.797 176.903 176.117 -0.020 0.000 0.635 120 I CA 1.653 62.875 61.300 -0.130 0.000 0.293 120 I CB -1.687 36.176 38.000 -0.227 0.000 0.366 120 I HN 0.098 nan 8.210 nan 0.000 0.150 121 K N 1.547 121.957 120.400 0.015 0.000 3.181 121 K HA -0.169 4.151 4.320 -0.000 0.000 0.269 121 K C -0.593 176.064 176.600 0.095 0.000 1.097 121 K CA 1.341 57.663 56.287 0.058 0.000 0.783 121 K CB -0.647 31.880 32.500 0.045 0.000 1.267 121 K HN 0.498 nan 8.250 nan 0.000 0.484 122 E N 1.078 121.363 120.200 0.142 0.000 2.531 122 E HA 0.117 4.467 4.350 -0.000 0.000 0.323 122 E C -0.332 176.398 176.600 0.216 0.000 0.908 122 E CA -0.527 55.976 56.400 0.171 0.000 0.792 122 E CB 0.889 30.705 29.700 0.194 0.000 1.360 122 E HN 0.278 nan 8.360 nan 0.000 0.394 123 L N 1.772 123.058 121.223 0.106 0.000 2.503 123 L HA 0.351 4.691 4.340 -0.000 0.000 0.287 123 L C 1.143 177.986 176.870 -0.044 0.000 1.252 123 L CA 1.208 56.078 54.840 0.050 0.000 0.835 123 L CB 0.128 42.186 42.059 -0.001 0.000 1.099 123 L HN 0.837 nan 8.230 nan 0.000 0.516 124 G N 1.071 109.799 108.800 -0.120 0.000 2.350 124 G HA2 0.054 4.014 3.960 -0.000 0.000 0.282 124 G HA3 0.054 4.014 3.960 -0.000 0.000 0.282 124 G C -1.623 173.084 174.900 -0.321 0.000 1.314 124 G CA -0.787 44.142 45.100 -0.285 0.000 0.915 124 G HN 0.400 nan 8.290 nan 0.000 0.499 125 E N 0.743 120.716 120.200 -0.378 0.000 2.103 125 E HA 0.362 4.712 4.350 -0.000 0.000 0.254 125 E C -1.236 175.205 176.600 -0.266 0.000 0.940 125 E CA -0.240 56.022 56.400 -0.230 0.000 0.771 125 E CB 0.901 30.520 29.700 -0.134 0.000 1.153 125 E HN 0.432 nan 8.360 nan 0.000 0.428 126 Y N 0.704 121.003 120.300 -0.001 0.000 2.367 126 Y HA 0.167 4.717 4.550 -0.000 0.000 0.342 126 Y C 0.701 176.602 175.900 0.001 0.000 0.979 126 Y CA -0.801 57.300 58.100 0.001 0.000 1.161 126 Y CB 1.221 39.681 38.460 0.001 0.000 1.155 126 Y HN 0.128 nan 8.280 nan 0.000 0.503 127 V N 6.411 126.420 119.914 0.159 0.000 2.180 127 V HA 0.076 4.196 4.120 -0.000 0.000 0.265 127 V C 0.410 176.559 176.094 0.092 0.000 1.214 127 V CA -0.317 62.040 62.300 0.094 0.000 1.130 127 V CB -0.832 31.024 31.823 0.056 0.000 1.266 127 V HN 0.683 nan 8.190 nan 0.000 0.473 128 L N 1.703 122.981 121.223 0.091 0.000 2.557 128 L HA 0.492 4.832 4.340 -0.000 0.000 0.153 128 L C 0.893 177.796 176.870 0.056 0.000 1.415 128 L CA 1.119 55.996 54.840 0.062 0.000 2.707 128 L CB 0.124 42.204 42.059 0.035 0.000 2.796 128 L HN 0.545 nan 8.230 nan 0.000 0.799 129 T N -2.306 112.285 114.554 0.063 0.000 3.225 129 T HA 0.255 4.605 4.350 -0.000 0.000 0.356 129 T C -1.310 173.472 174.700 0.137 0.000 1.460 129 T CA -0.495 61.652 62.100 0.078 0.000 1.126 129 T CB 0.454 69.350 68.868 0.048 0.000 1.321 129 T HN 0.170 nan 8.240 nan 0.000 0.478 130 Y N 2.769 123.058 120.300 -0.018 0.000 2.576 130 Y HA 0.832 5.382 4.550 -0.000 0.000 0.406 130 Y C 0.398 176.285 175.900 -0.020 0.000 1.381 130 Y CA -0.780 57.307 58.100 -0.021 0.000 1.763 130 Y CB 0.634 39.078 38.460 -0.027 0.000 1.736 130 Y HN 0.673 nan 8.280 nan 0.000 0.634 131 K N 0.317 120.373 120.400 -0.572 0.000 2.642 131 K HA 0.347 4.667 4.320 -0.000 0.000 0.290 131 K C -2.971 173.366 176.600 -0.438 0.000 1.006 131 K CA -1.532 54.515 56.287 -0.400 0.000 0.869 131 K CB 2.248 34.568 32.500 -0.301 0.000 1.499 131 K HN 0.341 nan 8.250 nan 0.000 0.403 132 P HA 0.372 nan 4.420 nan 0.000 0.341 132 P C -0.696 176.604 177.300 -0.001 0.000 1.255 132 P CA -0.013 63.092 63.100 0.008 0.000 0.790 132 P CB 0.517 32.304 31.700 0.145 0.000 1.437 133 H N -3.057 115.989 119.070 -0.040 0.000 1.452 133 H HA -0.212 4.344 4.556 -0.000 0.000 0.090 133 H C -1.653 173.670 175.328 -0.008 0.000 0.952 133 H CA 0.082 56.118 56.048 -0.020 0.000 1.901 133 H CB -3.400 26.353 29.762 -0.015 0.000 2.257 133 H HN 0.218 nan 8.280 nan 0.000 0.961 134 P HA -0.044 nan 4.420 nan 0.000 0.238 134 P C -0.468 176.723 177.300 -0.182 0.000 1.090 134 P CA 1.163 64.155 63.100 -0.181 0.000 0.944 134 P CB -0.053 31.530 31.700 -0.194 0.000 0.881 135 E N 1.132 121.283 120.200 -0.082 0.000 2.425 135 E HA 0.245 4.595 4.350 -0.000 0.000 0.258 135 E C -0.043 176.554 176.600 -0.005 0.000 1.151 135 E CA -0.293 56.083 56.400 -0.040 0.000 0.958 135 E CB 0.702 30.396 29.700 -0.010 0.000 0.968 135 E HN 0.137 nan 8.360 nan 0.000 0.451 136 V N 2.884 122.828 119.914 0.052 0.000 2.722 136 V HA 0.230 4.350 4.120 -0.000 0.000 0.260 136 V C -2.700 173.447 176.094 0.089 0.000 0.941 136 V CA -1.909 60.433 62.300 0.070 0.000 0.888 136 V CB 1.537 33.416 31.823 0.094 0.000 1.059 136 V HN 0.470 nan 8.190 nan 0.000 0.486 137 P HA 0.373 nan 4.420 nan 0.000 0.276 137 P C -0.078 177.239 177.300 0.028 0.000 1.253 137 P CA 0.161 63.291 63.100 0.050 0.000 0.766 137 P CB 1.051 32.774 31.700 0.038 0.000 0.845 138 I N 1.829 122.410 120.570 0.020 0.000 2.934 138 I HA 0.372 4.542 4.170 -0.000 0.000 0.315 138 I C 0.862 176.990 176.117 0.018 0.000 0.997 138 I CA -0.856 60.440 61.300 -0.006 0.000 1.184 138 I CB 0.565 38.536 38.000 -0.048 0.000 1.400 138 I HN 0.311 nan 8.210 nan 0.000 0.549 139 Q N 2.096 121.906 119.800 0.016 0.000 2.345 139 Q HA 0.646 4.986 4.340 -0.000 0.000 0.268 139 Q C -1.781 174.242 176.000 0.039 0.000 1.054 139 Q CA -0.849 54.977 55.803 0.038 0.000 0.835 139 Q CB 2.457 31.213 28.738 0.031 0.000 1.339 139 Q HN 0.510 nan 8.270 nan 0.000 0.447 140 L N 2.285 123.556 121.223 0.081 0.000 2.386 140 L HA 0.513 4.853 4.340 -0.000 0.000 0.271 140 L C -1.681 175.245 176.870 0.093 0.000 0.993 140 L CA -0.156 54.735 54.840 0.085 0.000 0.819 140 L CB 1.869 43.996 42.059 0.113 0.000 1.294 140 L HN 0.590 nan 8.230 nan 0.000 0.414 141 K N 5.424 125.858 120.400 0.057 0.000 2.562 141 K HA 0.391 4.711 4.320 -0.000 0.000 0.206 141 K C -0.933 175.689 176.600 0.037 0.000 1.033 141 K CA -0.697 55.609 56.287 0.032 0.000 1.029 141 K CB 1.140 33.646 32.500 0.010 0.000 1.393 141 K HN 0.527 nan 8.250 nan 0.000 0.539 142 V N 0.318 120.274 119.914 0.069 0.000 2.420 142 V HA 0.031 4.151 4.120 -0.000 0.000 0.274 142 V C 0.621 176.721 176.094 0.011 0.000 1.003 142 V CA -0.220 62.112 62.300 0.055 0.000 1.092 142 V CB 0.449 32.335 31.823 0.105 0.000 1.002 142 V HN 0.511 nan 8.190 nan 0.000 0.473 143 S N 3.661 119.357 115.700 -0.008 0.000 2.758 143 S HA 0.819 5.289 4.470 -0.000 0.000 0.292 143 S C 0.061 174.628 174.600 -0.055 0.000 1.131 143 S CA -0.498 57.685 58.200 -0.028 0.000 0.997 143 S CB 1.804 64.991 63.200 -0.022 0.000 1.111 143 S HN 0.691 nan 8.310 nan 0.000 0.552 144 V N 0.341 120.215 119.914 -0.067 0.000 3.406 144 V HA 0.655 4.775 4.120 -0.000 0.000 0.305 144 V C -0.283 175.754 176.094 -0.096 0.000 1.136 144 V CA -0.720 61.516 62.300 -0.107 0.000 1.011 144 V CB 0.749 32.514 31.823 -0.098 0.000 1.221 144 V HN 0.917 nan 8.190 nan 0.000 0.454 145 V N -0.397 119.446 119.914 -0.119 0.000 3.550 145 V HA 0.234 4.354 4.120 -0.000 0.000 0.505 145 V C -0.057 175.996 176.094 -0.068 0.000 0.682 145 V CA 0.744 62.995 62.300 -0.081 0.000 2.053 145 V CB -1.755 30.041 31.823 -0.046 0.000 2.480 145 V HN 2.236 nan 8.190 nan 0.000 0.509 146 A N 0.000 122.788 122.820 -0.054 0.000 2.254 146 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 146 A CA 0.000 nan 52.037 nan 0.000 0.836 146 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486