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 3i1t_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 0.000 174.678 174.600 0.130 0.000 1.055 1 S CA 0.000 58.360 58.200 0.267 0.000 1.107 1 S CB 0.000 63.410 63.200 0.350 0.000 0.593 2 R N -0.664 119.891 120.500 0.091 0.000 4.024 2 R HA -0.204 4.136 4.340 -0.000 0.000 0.391 2 R C 0.759 177.097 176.300 0.063 0.000 1.157 2 R CA 1.995 58.122 56.100 0.046 0.000 1.215 2 R CB -2.347 27.961 30.300 0.013 0.000 1.738 2 R HN 1.232 nan 8.270 nan 0.000 0.566 3 V N -6.501 113.471 119.914 0.097 0.000 3.283 3 V HA 0.425 4.545 4.120 -0.000 0.000 0.265 3 V C 1.353 177.522 176.094 0.125 0.000 1.672 3 V CA 0.667 63.023 62.300 0.092 0.000 1.020 3 V CB 0.225 32.098 31.823 0.084 0.000 0.854 3 V HN 0.144 nan 8.190 nan 0.000 0.408 4 A N 0.968 123.889 122.820 0.170 0.000 2.239 4 A HA 0.117 4.437 4.320 -0.000 0.000 0.209 4 A C 1.942 179.622 177.584 0.160 0.000 1.171 4 A CA 1.173 53.337 52.037 0.211 0.000 0.768 4 A CB -0.355 18.799 19.000 0.257 0.000 0.790 4 A HN 0.454 nan 8.150 nan 0.000 0.478 5 K N 0.197 120.667 120.400 0.116 0.000 2.166 5 K HA 0.191 4.511 4.320 -0.000 0.000 0.201 5 K C 1.041 177.641 176.600 0.000 0.000 1.052 5 K CA 0.791 57.113 56.287 0.059 0.000 0.969 5 K CB -0.935 31.606 32.500 0.067 0.000 0.761 5 K HN 0.353 nan 8.250 nan 0.000 0.459 6 A N 4.059 126.892 122.820 0.022 0.000 2.550 6 A HA 0.064 4.384 4.320 -0.000 0.000 0.263 6 A C -1.738 175.818 177.584 -0.047 0.000 1.065 6 A CA -0.585 51.453 52.037 0.002 0.000 0.786 6 A CB -0.171 18.849 19.000 0.034 0.000 0.985 6 A HN 0.005 nan 8.150 nan 0.000 0.518 7 P HA 0.157 nan 4.420 nan 0.000 0.247 7 P C 0.925 178.135 177.300 -0.149 0.000 1.225 7 P CA 0.663 63.657 63.100 -0.176 0.000 0.768 7 P CB 0.076 31.683 31.700 -0.154 0.000 1.020 8 V N -4.603 115.277 119.914 -0.057 0.000 0.473 8 V HA -0.322 3.798 4.120 -0.000 0.000 0.092 8 V C 0.792 176.884 176.094 -0.004 0.000 2.433 8 V CA 1.356 63.657 62.300 0.002 0.000 3.661 8 V CB -2.041 29.799 31.823 0.028 0.000 0.941 8 V HN 0.002 nan 8.190 nan 0.000 0.987 9 V N -0.201 119.688 119.914 -0.042 0.000 3.511 9 V HA -0.053 4.067 4.120 -0.000 0.000 0.502 9 V C -0.501 175.598 176.094 0.008 0.000 0.682 9 V CA 1.076 63.358 62.300 -0.029 0.000 2.051 9 V CB -0.379 31.433 31.823 -0.019 0.000 2.482 9 V HN 2.091 nan 8.190 nan 0.000 0.508 10 V N 4.866 124.794 119.914 0.023 0.000 2.808 10 V HA 0.997 5.117 4.120 -0.000 0.000 0.308 10 V C -1.507 174.617 176.094 0.049 0.000 1.099 10 V CA -0.604 61.730 62.300 0.057 0.000 0.920 10 V CB 1.999 33.897 31.823 0.126 0.000 1.014 10 V HN 0.784 nan 8.190 nan 0.000 0.425 11 P HA 0.704 nan 4.420 nan 0.000 0.340 11 P C -0.009 177.307 177.300 0.026 0.000 1.327 11 P CA -0.121 62.994 63.100 0.024 0.000 0.823 11 P CB 1.033 32.739 31.700 0.011 0.000 1.953 12 A N -2.245 120.584 122.820 0.015 0.000 2.272 12 A HA 0.525 4.845 4.320 -0.000 0.000 0.275 12 A C 1.190 178.779 177.584 0.007 0.000 1.096 12 A CA 0.459 52.502 52.037 0.010 0.000 0.822 12 A CB -0.698 18.305 19.000 0.005 0.000 1.088 12 A HN 0.875 nan 8.150 nan 0.000 0.495 13 G N -1.312 107.490 108.800 0.003 0.000 2.708 13 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.229 13 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.229 13 G C 0.915 175.815 174.900 0.000 0.000 1.236 13 G CA 0.803 45.903 45.100 0.000 0.000 0.749 13 G HN 2.404 nan 8.290 nan 0.000 0.515 14 V N 0.159 120.078 119.914 0.007 0.000 2.843 14 V HA 0.434 4.554 4.120 -0.000 0.000 0.305 14 V C 1.160 177.248 176.094 -0.010 0.000 1.120 14 V CA 1.539 63.845 62.300 0.010 0.000 1.254 14 V CB 1.209 33.052 31.823 0.033 0.000 0.901 14 V HN 0.503 nan 8.190 nan 0.000 0.503 15 D N 2.605 122.997 120.400 -0.014 0.000 2.394 15 D HA 0.022 4.662 4.640 -0.000 0.000 0.237 15 D C 0.654 176.910 176.300 -0.073 0.000 1.028 15 D CA 1.411 55.390 54.000 -0.034 0.000 0.937 15 D CB 0.111 40.900 40.800 -0.019 0.000 1.072 15 D HN 1.016 nan 8.370 nan 0.000 0.457 16 V N 0.268 120.154 119.914 -0.048 0.000 5.999 16 V HA -0.223 3.897 4.120 -0.000 0.000 0.275 16 V C -0.428 175.615 176.094 -0.084 0.000 0.606 16 V CA 0.507 62.765 62.300 -0.070 0.000 0.836 16 V CB -1.574 30.122 31.823 -0.213 0.000 0.869 16 V HN 0.314 nan 8.190 nan 0.000 0.497 17 K N 3.148 123.528 120.400 -0.034 0.000 2.449 17 K HA 0.612 4.932 4.320 -0.000 0.000 0.257 17 K C -0.497 176.099 176.600 -0.006 0.000 0.989 17 K CA -0.570 55.700 56.287 -0.028 0.000 0.916 17 K CB 1.452 33.938 32.500 -0.024 0.000 1.136 17 K HN 0.616 nan 8.250 nan 0.000 0.439 18 I N 4.656 125.226 120.570 0.000 0.000 2.301 18 I HA 0.169 4.339 4.170 -0.000 0.000 0.292 18 I C 0.246 176.366 176.117 0.003 0.000 1.046 18 I CA 0.028 61.335 61.300 0.012 0.000 1.282 18 I CB 0.532 38.551 38.000 0.031 0.000 1.409 18 I HN 0.749 nan 8.210 nan 0.000 0.484 19 N N 5.084 123.785 118.700 0.001 0.000 2.216 19 N HA 0.029 4.769 4.740 -0.000 0.000 0.183 19 N C 1.140 176.648 175.510 -0.002 0.000 1.017 19 N CA 1.017 54.066 53.050 -0.002 0.000 0.861 19 N CB 0.308 38.793 38.487 -0.003 0.000 0.986 19 N HN 0.923 nan 8.380 nan 0.000 0.428 20 G N -0.259 108.540 108.800 -0.002 0.000 4.241 20 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.193 20 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.193 20 G C 0.759 175.654 174.900 -0.009 0.000 1.789 20 G CA -0.319 44.778 45.100 -0.005 0.000 1.025 20 G HN 0.059 nan 8.290 nan 0.000 0.346 21 Q N 0.339 120.134 119.800 -0.009 0.000 2.304 21 Q HA 0.365 4.705 4.340 -0.000 0.000 0.204 21 Q C 1.315 177.306 176.000 -0.016 0.000 0.936 21 Q CA 1.081 56.877 55.803 -0.012 0.000 0.878 21 Q CB 0.706 29.439 28.738 -0.008 0.000 0.983 21 Q HN 0.442 nan 8.270 nan 0.000 0.516 22 V N 0.769 120.676 119.914 -0.012 0.000 3.109 22 V HA 0.477 4.597 4.120 -0.000 0.000 0.317 22 V C 0.307 176.395 176.094 -0.009 0.000 1.074 22 V CA -0.537 61.756 62.300 -0.012 0.000 1.033 22 V CB 1.888 33.706 31.823 -0.008 0.000 1.111 22 V HN 0.078 nan 8.190 nan 0.000 0.458 23 I N 1.088 121.653 120.570 -0.009 0.000 2.802 23 I HA 0.576 4.746 4.170 -0.000 0.000 0.298 23 I C -0.943 175.177 176.117 0.004 0.000 1.176 23 I CA -0.326 60.974 61.300 -0.001 0.000 1.025 23 I CB 2.848 40.845 38.000 -0.005 0.000 1.243 23 I HN 0.842 nan 8.210 nan 0.000 0.424 24 T N 2.663 117.223 114.554 0.010 0.000 3.109 24 T HA 0.617 4.967 4.350 -0.000 0.000 0.311 24 T C -0.903 173.806 174.700 0.015 0.000 1.011 24 T CA -0.495 61.612 62.100 0.011 0.000 1.026 24 T CB 1.439 70.310 68.868 0.005 0.000 1.047 24 T HN 0.160 nan 8.240 nan 0.000 0.448 25 I N 3.155 123.739 120.570 0.024 0.000 2.359 25 I HA 0.395 4.565 4.170 -0.000 0.000 0.284 25 I C 0.198 176.327 176.117 0.021 0.000 1.018 25 I CA -0.644 60.672 61.300 0.027 0.000 1.173 25 I CB 1.492 39.520 38.000 0.047 0.000 1.326 25 I HN 0.523 nan 8.210 nan 0.000 0.462 26 K N 4.880 125.287 120.400 0.011 0.000 2.234 26 K HA 0.684 5.004 4.320 -0.000 0.000 0.282 26 K C -0.038 176.567 176.600 0.008 0.000 1.039 26 K CA -0.073 56.218 56.287 0.008 0.000 0.928 26 K CB 1.214 33.715 32.500 0.001 0.000 1.039 26 K HN 0.776 nan 8.250 nan 0.000 0.470 27 G N 2.325 111.130 108.800 0.008 0.000 3.222 27 G HA2 0.288 4.248 3.960 -0.000 0.000 0.263 27 G HA3 0.288 4.248 3.960 -0.000 0.000 0.263 27 G C -0.379 174.522 174.900 0.001 0.000 1.312 27 G CA -0.541 44.562 45.100 0.005 0.000 0.934 27 G HN 0.542 nan 8.290 nan 0.000 0.577 28 K N -0.465 119.933 120.400 -0.004 0.000 2.404 28 K HA 0.179 4.499 4.320 -0.000 0.000 0.194 28 K C 0.721 177.318 176.600 -0.005 0.000 1.023 28 K CA 0.329 56.613 56.287 -0.005 0.000 1.094 28 K CB 0.454 32.949 32.500 -0.008 0.000 0.841 28 K HN 0.317 nan 8.250 nan 0.000 0.523 29 N N -0.115 118.583 118.700 -0.003 0.000 2.026 29 N HA -0.006 4.734 4.740 -0.000 0.000 0.239 29 N C -0.112 175.405 175.510 0.011 0.000 1.283 29 N CA 0.139 53.190 53.050 0.001 0.000 0.816 29 N CB 0.869 39.352 38.487 -0.007 0.000 1.263 29 N HN 0.072 nan 8.380 nan 0.000 0.470 30 G N 0.962 109.770 108.800 0.014 0.000 2.857 30 G HA2 0.193 4.153 3.960 -0.000 0.000 0.326 30 G HA3 0.193 4.153 3.960 -0.000 0.000 0.326 30 G C -0.691 174.221 174.900 0.020 0.000 0.950 30 G CA -0.334 44.781 45.100 0.025 0.000 1.400 30 G HN 0.278 nan 8.290 nan 0.000 0.473 31 E N 2.253 122.463 120.200 0.017 0.000 1.795 31 E HA 0.236 4.586 4.350 -0.000 0.000 0.261 31 E C -0.230 176.377 176.600 0.013 0.000 1.238 31 E CA -0.447 55.960 56.400 0.012 0.000 1.001 31 E CB -0.216 29.490 29.700 0.010 0.000 1.065 31 E HN 0.378 nan 8.360 nan 0.000 0.418 32 L N 2.949 124.180 121.223 0.013 0.000 3.000 32 L HA -0.185 4.155 4.340 -0.000 0.000 0.682 32 L C -0.036 176.844 176.870 0.016 0.000 1.047 32 L CA 1.218 56.065 54.840 0.012 0.000 1.334 32 L CB -1.997 40.066 42.059 0.008 0.000 1.859 32 L HN 0.513 nan 8.230 nan 0.000 0.890 33 T N 0.709 115.276 114.554 0.021 0.000 2.997 33 T HA 0.620 4.970 4.350 -0.000 0.000 0.311 33 T C 0.537 175.248 174.700 0.018 0.000 1.079 33 T CA -1.072 61.044 62.100 0.026 0.000 0.982 33 T CB 0.639 69.531 68.868 0.040 0.000 1.032 33 T HN 0.362 nan 8.240 nan 0.000 0.581 34 R N 2.600 123.107 120.500 0.012 0.000 2.490 34 R HA 0.537 4.877 4.340 -0.000 0.000 0.280 34 R C -0.183 176.117 176.300 0.001 0.000 1.077 34 R CA -0.563 55.541 56.100 0.005 0.000 1.065 34 R CB -0.107 30.195 30.300 0.003 0.000 1.003 34 R HN 0.787 nan 8.270 nan 0.000 0.470 35 T N -0.151 114.399 114.554 -0.006 0.000 3.483 35 T HA 0.312 4.662 4.350 -0.000 0.000 0.329 35 T C -0.367 174.319 174.700 -0.023 0.000 1.014 35 T CA -0.981 61.109 62.100 -0.016 0.000 1.056 35 T CB 0.875 69.730 68.868 -0.021 0.000 1.090 35 T HN 0.146 nan 8.240 nan 0.000 0.460 36 L N 2.911 124.120 121.223 -0.022 0.000 2.439 36 L HA 0.584 4.924 4.340 -0.000 0.000 0.261 36 L C 0.653 177.502 176.870 -0.035 0.000 1.153 36 L CA -0.040 54.786 54.840 -0.024 0.000 0.808 36 L CB 0.267 42.316 42.059 -0.017 0.000 1.126 36 L HN 0.668 nan 8.230 nan 0.000 0.460 37 N N -0.530 118.149 118.700 -0.035 0.000 2.741 37 N HA 0.424 5.164 4.740 -0.000 0.000 0.310 37 N C 0.069 175.562 175.510 -0.028 0.000 1.295 37 N CA -0.384 52.639 53.050 -0.045 0.000 0.893 37 N CB 1.221 39.675 38.487 -0.056 0.000 1.247 37 N HN 0.707 nan 8.380 nan 0.000 0.596 38 D N -1.454 118.931 120.400 -0.026 0.000 2.680 38 D HA 0.280 4.920 4.640 -0.000 0.000 0.295 38 D C -0.675 175.630 176.300 0.008 0.000 1.097 38 D CA 0.072 54.069 54.000 -0.005 0.000 0.952 38 D CB 0.418 41.218 40.800 -0.001 0.000 1.491 38 D HN 0.418 nan 8.370 nan 0.000 0.486 39 A N 0.620 123.438 122.820 -0.003 0.000 2.483 39 A HA 0.548 4.868 4.320 -0.000 0.000 0.298 39 A C -0.726 176.834 177.584 -0.040 0.000 1.052 39 A CA -0.159 51.877 52.037 -0.001 0.000 0.978 39 A CB 0.308 19.350 19.000 0.071 0.000 1.506 39 A HN 0.514 nan 8.150 nan 0.000 0.388 40 V N -1.010 118.864 119.914 -0.067 0.000 3.101 40 V HA 0.897 5.017 4.120 -0.000 0.000 0.311 40 V C -0.507 175.538 176.094 -0.081 0.000 1.536 40 V CA -0.606 61.640 62.300 -0.090 0.000 1.004 40 V CB 1.536 33.301 31.823 -0.096 0.000 1.040 40 V HN 0.848 nan 8.190 nan 0.000 0.480 41 E N 0.260 120.427 120.200 -0.055 0.000 3.626 41 E HA 0.436 4.786 4.350 -0.000 0.000 0.245 41 E C -0.896 175.752 176.600 0.081 0.000 1.236 41 E CA -0.237 56.148 56.400 -0.025 0.000 1.072 41 E CB 1.285 30.937 29.700 -0.080 0.000 1.309 41 E HN 0.998 nan 8.360 nan 0.000 0.400 42 V N 2.904 122.892 119.914 0.124 0.000 2.458 42 V HA 0.226 4.346 4.120 -0.000 0.000 0.287 42 V C -0.704 175.534 176.094 0.240 0.000 1.009 42 V CA 0.640 63.139 62.300 0.333 0.000 1.091 42 V CB 0.207 32.151 31.823 0.202 0.000 0.960 42 V HN 0.394 nan 8.190 nan 0.000 0.476 43 K N 5.232 125.758 120.400 0.210 0.000 2.385 43 K HA 0.415 4.735 4.320 -0.000 0.000 0.248 43 K C 0.082 176.693 176.600 0.018 0.000 0.955 43 K CA -0.853 55.474 56.287 0.066 0.000 0.816 43 K CB 1.859 34.353 32.500 -0.009 0.000 1.250 43 K HN 0.772 nan 8.250 nan 0.000 0.434 44 H N 0.992 120.035 119.070 -0.045 0.000 2.874 44 H HA 0.131 4.687 4.556 -0.000 0.000 0.264 44 H C 0.822 176.111 175.328 -0.066 0.000 1.007 44 H CA 1.119 57.131 56.048 -0.060 0.000 1.207 44 H CB 0.823 30.576 29.762 -0.015 0.000 1.487 44 H HN 0.867 nan 8.280 nan 0.000 0.505 45 A N 1.170 123.968 122.820 -0.037 0.000 1.888 45 A HA -0.364 3.956 4.320 -0.000 0.000 0.344 45 A C 1.143 178.742 177.584 0.025 0.000 1.767 45 A CA 2.482 54.488 52.037 -0.052 0.000 1.063 45 A CB -1.495 17.426 19.000 -0.132 0.000 1.470 45 A HN 0.544 nan 8.150 nan 0.000 0.706 46 D N -4.152 116.250 120.400 0.005 0.000 1.664 46 D HA 0.136 4.776 4.640 -0.000 0.000 0.621 46 D C 0.206 176.592 176.300 0.143 0.000 0.872 46 D CA 0.601 54.678 54.000 0.128 0.000 1.120 46 D CB -0.140 40.689 40.800 0.048 0.000 1.606 46 D HN 0.433 nan 8.370 nan 0.000 0.511 47 N N 0.207 118.860 118.700 -0.078 0.000 2.232 47 N HA 0.131 4.871 4.740 -0.000 0.000 0.240 47 N C 0.265 175.639 175.510 -0.227 0.000 1.307 47 N CA 0.423 53.435 53.050 -0.063 0.000 0.859 47 N CB 1.985 40.464 38.487 -0.014 0.000 1.260 47 N HN 0.314 nan 8.380 nan 0.000 0.501 48 T N -2.140 112.118 114.554 -0.494 0.000 2.101 48 T HA 0.640 4.990 4.350 -0.000 0.000 0.186 48 T C -0.641 173.698 174.700 -0.600 0.000 0.743 48 T CA -0.464 61.391 62.100 -0.409 0.000 1.232 48 T CB 1.210 69.915 68.868 -0.270 0.000 2.686 48 T HN -0.120 nan 8.240 nan 0.000 0.449 49 L N 0.976 121.926 121.223 -0.454 0.000 4.661 49 L HA 0.349 4.689 4.340 -0.000 0.000 0.223 49 L C -1.363 175.085 176.870 -0.704 0.000 1.100 49 L CA 0.128 54.703 54.840 -0.442 0.000 1.388 49 L CB -0.135 41.807 42.059 -0.195 0.000 1.753 49 L HN 0.933 nan 8.230 nan 0.000 0.697 50 T N 2.788 116.943 114.554 -0.666 0.000 2.856 50 T HA 0.807 5.157 4.350 -0.000 0.000 0.283 50 T C -0.322 173.968 174.700 -0.683 0.000 1.008 50 T CA -0.134 61.523 62.100 -0.738 0.000 0.997 50 T CB 1.139 69.817 68.868 -0.317 0.000 0.992 50 T HN 0.178 nan 8.240 nan 0.000 0.454 51 F N 0.230 120.162 119.950 -0.029 0.000 2.585 51 F HA 0.913 5.440 4.527 -0.000 0.000 0.350 51 F C 0.939 176.670 175.800 -0.116 0.000 1.074 51 F CA -0.977 56.988 58.000 -0.059 0.000 1.032 51 F CB 1.111 40.083 39.000 -0.047 0.000 1.330 51 F HN 0.765 nan 8.300 nan 0.000 0.495 52 G N -0.885 107.930 108.800 0.025 0.000 2.687 52 G HA2 0.656 4.616 3.960 -0.000 0.000 0.291 52 G HA3 0.656 4.616 3.960 -0.000 0.000 0.291 52 G C -3.253 171.456 174.900 -0.319 0.000 1.420 52 G CA -1.517 43.430 45.100 -0.255 0.000 0.796 52 G HN 0.352 nan 8.290 nan 0.000 0.485 53 P HA 0.480 nan 4.420 nan 0.000 0.323 53 P C -0.766 176.343 177.300 -0.318 0.000 1.309 53 P CA -0.412 62.405 63.100 -0.471 0.000 0.739 53 P CB 1.394 32.607 31.700 -0.812 0.000 1.454 54 R N -1.803 118.546 120.500 -0.253 0.000 2.799 54 R HA 0.272 4.612 4.340 -0.000 0.000 0.270 54 R C -0.469 175.677 176.300 -0.257 0.000 1.010 54 R CA -0.860 55.074 56.100 -0.277 0.000 0.916 54 R CB 0.777 30.855 30.300 -0.370 0.000 1.228 54 R HN 0.437 nan 8.270 nan 0.000 0.469 55 D N 1.131 121.359 120.400 -0.286 0.000 2.455 55 D HA -0.015 4.625 4.640 -0.000 0.000 0.265 55 D C 0.528 176.832 176.300 0.007 0.000 1.284 55 D CA 1.453 55.373 54.000 -0.134 0.000 0.944 55 D CB 0.275 41.008 40.800 -0.111 0.000 1.121 55 D HN 0.732 nan 8.370 nan 0.000 0.525 56 G N 3.683 112.564 108.800 0.134 0.000 2.371 56 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.299 56 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.299 56 G C -0.165 175.002 174.900 0.446 0.000 1.014 56 G CA 0.443 45.688 45.100 0.240 0.000 1.097 56 G HN 0.620 nan 8.290 nan 0.000 0.512 57 Y N -0.729 119.592 120.300 0.034 0.000 2.805 57 Y HA 0.647 5.197 4.550 -0.000 0.000 0.321 57 Y C 1.026 176.946 175.900 0.034 0.000 1.203 57 Y CA -1.056 57.058 58.100 0.023 0.000 1.165 57 Y CB 1.219 39.681 38.460 0.005 0.000 1.371 57 Y HN 0.475 nan 8.280 nan 0.000 0.564 58 A N 1.245 124.152 122.820 0.145 0.000 2.540 58 A HA 0.042 4.362 4.320 -0.000 0.000 0.239 58 A C -0.264 177.387 177.584 0.112 0.000 1.061 58 A CA -0.056 52.031 52.037 0.082 0.000 0.758 58 A CB -0.679 18.343 19.000 0.037 0.000 0.991 58 A HN 0.817 nan 8.150 nan 0.000 0.502 59 D N 1.367 121.827 120.400 0.100 0.000 3.172 59 D HA -0.050 4.590 4.640 -0.000 0.000 0.196 59 D C 0.511 176.896 176.300 0.141 0.000 1.270 59 D CA 1.125 55.196 54.000 0.118 0.000 0.665 59 D CB -1.744 39.106 40.800 0.084 0.000 0.923 59 D HN 0.830 nan 8.370 nan 0.000 0.400 60 G N -1.250 107.659 108.800 0.182 0.000 2.684 60 G HA2 0.284 4.244 3.960 -0.000 0.000 0.255 60 G HA3 0.284 4.244 3.960 -0.000 0.000 0.255 60 G C 0.559 175.627 174.900 0.279 0.000 1.219 60 G CA -0.079 45.093 45.100 0.120 0.000 0.901 60 G HN 0.504 nan 8.290 nan 0.000 0.548 61 W N -1.424 119.899 121.300 0.040 0.000 0.644 61 W HA -0.352 4.308 4.660 -0.000 0.000 0.217 61 W C 2.368 178.910 176.519 0.038 0.000 0.935 61 W CA 2.459 59.829 57.345 0.041 0.000 0.519 61 W CB -1.755 27.726 29.460 0.035 0.000 1.885 61 W HN 0.806 nan 8.180 nan 0.000 0.774 62 A N -0.670 122.316 122.820 0.276 0.000 2.070 62 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 62 A C 1.761 179.403 177.584 0.097 0.000 1.159 62 A CA 2.227 54.356 52.037 0.155 0.000 0.656 62 A CB -0.609 18.464 19.000 0.122 0.000 0.800 62 A HN 0.500 nan 8.150 nan 0.000 0.453 63 Q N -0.912 118.936 119.800 0.081 0.000 2.389 63 Q HA 0.255 4.595 4.340 -0.000 0.000 0.204 63 Q C 1.795 177.793 176.000 -0.004 0.000 0.944 63 Q CA 1.285 57.105 55.803 0.028 0.000 0.908 63 Q CB -0.278 28.471 28.738 0.018 0.000 1.002 63 Q HN 0.559 nan 8.270 nan 0.000 0.493 64 A N -0.923 121.910 122.820 0.021 0.000 1.901 64 A HA 0.232 4.552 4.320 -0.000 0.000 0.210 64 A C 2.178 179.802 177.584 0.067 0.000 1.208 64 A CA 0.808 52.852 52.037 0.013 0.000 0.644 64 A CB -1.052 17.969 19.000 0.035 0.000 0.863 64 A HN 0.455 nan 8.150 nan 0.000 0.454 65 G N 0.355 109.226 108.800 0.118 0.000 2.505 65 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 65 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 65 G C 1.798 176.741 174.900 0.072 0.000 1.145 65 G CA 2.542 47.715 45.100 0.122 0.000 0.761 65 G HN 0.690 nan 8.290 nan 0.000 0.571 66 T N -0.254 114.322 114.554 0.037 0.000 2.674 66 T HA 0.054 4.404 4.350 -0.000 0.000 0.265 66 T C 2.606 177.286 174.700 -0.033 0.000 1.039 66 T CA 2.165 64.269 62.100 0.006 0.000 1.150 66 T CB -0.683 68.180 68.868 -0.007 0.000 0.864 66 T HN 0.477 nan 8.240 nan 0.000 0.427 67 A N 2.043 124.807 122.820 -0.094 0.000 1.940 67 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 67 A C 2.547 179.978 177.584 -0.256 0.000 1.176 67 A CA 1.716 53.615 52.037 -0.230 0.000 0.631 67 A CB -0.802 17.971 19.000 -0.378 0.000 0.814 67 A HN 0.438 nan 8.150 nan 0.000 0.446 68 R N -0.105 120.348 120.500 -0.079 0.000 2.062 68 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 68 R C 2.361 178.747 176.300 0.144 0.000 1.136 68 R CA 1.725 57.955 56.100 0.218 0.000 0.948 68 R CB -0.893 29.636 30.300 0.381 0.000 0.845 68 R HN 0.429 nan 8.270 nan 0.000 0.430 69 A N 1.364 124.238 122.820 0.090 0.000 1.940 69 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 69 A C 2.215 179.835 177.584 0.059 0.000 1.176 69 A CA 1.893 53.975 52.037 0.074 0.000 0.631 69 A CB -0.488 18.543 19.000 0.051 0.000 0.814 69 A HN 0.433 nan 8.150 nan 0.000 0.446 70 L N -2.806 118.432 121.223 0.024 0.000 2.168 70 L HA 0.185 4.525 4.340 -0.000 0.000 0.203 70 L C 2.054 178.945 176.870 0.034 0.000 1.078 70 L CA 1.062 55.910 54.840 0.013 0.000 0.780 70 L CB -0.848 41.198 42.059 -0.022 0.000 0.939 70 L HN 0.195 nan 8.230 nan 0.000 0.451 71 L N 1.558 122.788 121.223 0.012 0.000 2.056 71 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 71 L C 2.544 179.490 176.870 0.127 0.000 1.078 71 L CA 2.269 57.132 54.840 0.039 0.000 0.749 71 L CB -1.064 40.966 42.059 -0.049 0.000 0.901 71 L HN 0.796 nan 8.230 nan 0.000 0.433 72 N N -0.280 118.517 118.700 0.161 0.000 2.216 72 N HA -0.185 4.555 4.740 -0.000 0.000 0.183 72 N C 1.674 177.274 175.510 0.149 0.000 1.017 72 N CA 1.795 54.943 53.050 0.163 0.000 0.861 72 N CB -0.455 38.129 38.487 0.162 0.000 0.986 72 N HN 0.432 nan 8.380 nan 0.000 0.428 73 S N 0.195 115.998 115.700 0.171 0.000 2.447 73 S HA -0.044 4.426 4.470 -0.000 0.000 0.233 73 S C 2.108 176.911 174.600 0.338 0.000 1.006 73 S CA 0.491 58.859 58.200 0.281 0.000 0.957 73 S CB -0.462 62.890 63.200 0.253 0.000 0.773 73 S HN 0.338 nan 8.310 nan 0.000 0.507 74 M N 1.035 120.759 119.600 0.207 0.000 2.254 74 M HA 0.018 4.498 4.480 -0.000 0.000 0.265 74 M C 1.788 178.171 176.300 0.138 0.000 1.066 74 M CA 1.168 56.577 55.300 0.181 0.000 1.123 74 M CB -0.145 32.519 32.600 0.107 0.000 1.388 74 M HN 0.280 nan 8.290 nan 0.000 0.425 75 V N 0.518 120.500 119.914 0.113 0.000 2.591 75 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 75 V C 2.101 178.209 176.094 0.023 0.000 1.053 75 V CA 0.884 63.227 62.300 0.073 0.000 1.068 75 V CB -0.423 31.452 31.823 0.087 0.000 0.689 75 V HN 0.430 nan 8.190 nan 0.000 0.462 76 I N 0.983 121.562 120.570 0.014 0.000 3.001 76 I HA -0.036 4.134 4.170 -0.000 0.000 0.268 76 I C 2.203 178.147 176.117 -0.289 0.000 1.267 76 I CA 1.578 62.816 61.300 -0.103 0.000 1.472 76 I CB -1.645 36.304 38.000 -0.084 0.000 1.089 76 I HN 0.377 nan 8.210 nan 0.000 0.468 77 G N 0.613 109.296 108.800 -0.195 0.000 2.709 77 G HA2 0.065 4.025 3.960 -0.000 0.000 0.208 77 G HA3 0.065 4.025 3.960 -0.000 0.000 0.208 77 G C 1.642 176.505 174.900 -0.060 0.000 1.129 77 G CA 0.670 45.621 45.100 -0.248 0.000 0.793 77 G HN 0.302 nan 8.290 nan 0.000 0.524 78 V N -0.208 119.702 119.914 -0.006 0.000 2.515 78 V HA 0.060 4.180 4.120 -0.000 0.000 0.250 78 V C 1.665 177.749 176.094 -0.016 0.000 1.058 78 V CA 1.973 64.278 62.300 0.008 0.000 1.064 78 V CB -0.938 30.900 31.823 0.024 0.000 0.675 78 V HN 0.337 nan 8.190 nan 0.000 0.461 79 T N -3.196 111.334 114.554 -0.040 0.000 3.483 79 T HA 0.547 4.897 4.350 -0.000 0.000 0.258 79 T C 0.380 175.038 174.700 -0.070 0.000 1.013 79 T CA 0.087 62.162 62.100 -0.041 0.000 1.078 79 T CB 0.727 69.580 68.868 -0.025 0.000 1.111 79 T HN 0.486 nan 8.240 nan 0.000 0.538 80 E N 0.326 120.466 120.200 -0.099 0.000 1.920 80 E HA 0.265 4.615 4.350 -0.000 0.000 0.250 80 E C 0.574 177.088 176.600 -0.144 0.000 1.075 80 E CA 0.946 57.270 56.400 -0.127 0.000 1.683 80 E CB 0.627 30.223 29.700 -0.174 0.000 3.768 80 E HN 0.873 nan 8.360 nan 0.000 0.959 81 G N 0.817 109.484 108.800 -0.221 0.000 2.603 81 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.686 81 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.686 81 G C -0.877 173.834 174.900 -0.315 0.000 1.286 81 G CA -0.226 44.777 45.100 -0.161 0.000 0.871 81 G HN 0.046 nan 8.290 nan 0.000 0.568 82 F N 0.266 120.227 119.950 0.017 0.000 2.618 82 F HA 0.756 5.283 4.527 -0.000 0.000 0.332 82 F C 1.612 177.425 175.800 0.021 0.000 1.061 82 F CA 0.248 58.259 58.000 0.019 0.000 0.974 82 F CB 1.654 40.667 39.000 0.021 0.000 1.310 82 F HN 0.928 nan 8.300 nan 0.000 0.491 83 T N -0.262 114.472 114.554 0.300 0.000 2.895 83 T HA 0.407 4.757 4.350 -0.000 0.000 0.386 83 T C -0.699 174.081 174.700 0.134 0.000 1.112 83 T CA -0.336 61.862 62.100 0.163 0.000 1.070 83 T CB 0.289 69.240 68.868 0.137 0.000 1.319 83 T HN 0.667 nan 8.240 nan 0.000 0.519 84 K N -0.602 119.861 120.400 0.106 0.000 3.040 84 K HA 0.393 4.713 4.320 -0.000 0.000 0.300 84 K C -2.019 174.644 176.600 0.106 0.000 1.092 84 K CA -1.075 55.274 56.287 0.103 0.000 0.831 84 K CB 0.967 33.518 32.500 0.084 0.000 1.469 84 K HN 1.242 nan 8.250 nan 0.000 0.365 85 K N -0.274 120.203 120.400 0.129 0.000 3.102 85 K HA 0.354 4.674 4.320 -0.000 0.000 0.359 85 K C -1.591 175.126 176.600 0.196 0.000 1.208 85 K CA -0.941 55.432 56.287 0.144 0.000 0.955 85 K CB 0.271 32.849 32.500 0.130 0.000 1.311 85 K HN 0.498 nan 8.250 nan 0.000 0.405 86 L N 1.915 123.234 121.223 0.160 0.000 2.342 86 L HA 0.020 4.360 4.340 -0.000 0.000 0.272 86 L C -0.456 176.481 176.870 0.111 0.000 1.398 86 L CA -0.435 54.486 54.840 0.136 0.000 0.651 86 L CB 1.202 43.289 42.059 0.045 0.000 0.902 86 L HN 0.789 nan 8.230 nan 0.000 0.525 87 Q N 1.420 121.294 119.800 0.124 0.000 2.474 87 Q HA 0.500 4.840 4.340 -0.000 0.000 0.256 87 Q C -0.875 175.190 176.000 0.109 0.000 1.048 87 Q CA -0.164 55.698 55.803 0.100 0.000 0.922 87 Q CB 1.311 30.098 28.738 0.082 0.000 1.288 87 Q HN 0.323 nan 8.270 nan 0.000 0.484 88 L N -0.987 120.300 121.223 0.106 0.000 2.465 88 L HA 0.771 5.111 4.340 -0.000 0.000 0.257 88 L C -1.315 175.600 176.870 0.075 0.000 0.988 88 L CA -1.066 53.858 54.840 0.139 0.000 0.827 88 L CB 1.684 43.881 42.059 0.229 0.000 1.397 88 L HN 0.461 nan 8.230 nan 0.000 0.410 89 V N 0.474 120.402 119.914 0.023 0.000 2.680 89 V HA 1.043 5.163 4.120 -0.000 0.000 0.309 89 V C 0.512 176.270 176.094 -0.559 0.000 1.052 89 V CA 0.508 62.711 62.300 -0.163 0.000 0.908 89 V CB 0.699 32.476 31.823 -0.078 0.000 1.001 89 V HN 1.381 nan 8.190 nan 0.000 0.431 90 G N 2.620 110.963 108.800 -0.762 0.000 2.251 90 G HA2 0.276 4.236 3.960 -0.000 0.000 0.058 90 G HA3 0.276 4.236 3.960 -0.000 0.000 0.058 90 G C -0.154 174.341 174.900 -0.675 0.000 0.922 90 G CA 0.833 45.300 45.100 -1.055 0.000 1.133 90 G HN 1.327 nan 8.290 nan 0.000 0.410 91 V N -2.087 117.453 119.914 -0.623 0.000 6.580 91 V HA 0.797 4.917 4.120 -0.000 0.000 0.148 91 V C 2.388 178.609 176.094 0.212 0.000 1.377 91 V CA 1.306 63.577 62.300 -0.048 0.000 1.053 91 V CB -0.063 31.803 31.823 0.072 0.000 2.181 91 V HN 1.850 nan 8.190 nan 0.000 0.312 92 G N -1.029 107.946 108.800 0.292 0.000 2.549 92 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.222 92 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.222 92 G C 0.599 175.667 174.900 0.280 0.000 1.100 92 G CA 0.860 46.093 45.100 0.223 0.000 0.739 92 G HN 0.712 nan 8.290 nan 0.000 0.577 93 Y N 1.878 122.201 120.300 0.038 0.000 2.576 93 Y HA -0.183 4.367 4.550 -0.000 0.000 0.419 93 Y C 1.703 177.630 175.900 0.044 0.000 1.280 93 Y CA 0.086 58.216 58.100 0.051 0.000 1.719 93 Y CB -0.310 38.180 38.460 0.050 0.000 1.171 93 Y HN 0.386 nan 8.280 nan 0.000 0.462 94 R N 2.461 123.043 120.500 0.137 0.000 2.751 94 R HA 0.948 5.288 4.340 -0.000 0.000 0.217 94 R C -0.740 175.606 176.300 0.077 0.000 1.436 94 R CA -0.626 55.530 56.100 0.094 0.000 1.006 94 R CB 1.209 31.546 30.300 0.062 0.000 2.065 94 R HN 0.442 nan 8.270 nan 0.000 0.525 95 A N -0.967 121.886 122.820 0.055 0.000 1.712 95 A HA 0.441 4.761 4.320 -0.000 0.000 0.257 95 A C -0.108 177.496 177.584 0.033 0.000 1.384 95 A CA -0.051 52.013 52.037 0.045 0.000 1.166 95 A CB 0.156 19.188 19.000 0.052 0.000 1.052 95 A HN 0.845 nan 8.150 nan 0.000 0.575 96 A N 1.187 124.022 122.820 0.025 0.000 2.016 96 A HA 0.366 4.686 4.320 -0.000 0.000 0.217 96 A C 1.533 179.124 177.584 0.012 0.000 1.162 96 A CA 1.369 53.417 52.037 0.018 0.000 0.662 96 A CB -0.982 18.027 19.000 0.014 0.000 0.812 96 A HN 2.295 nan 8.150 nan 0.000 0.450 97 V N -1.822 118.098 119.914 0.009 0.000 5.746 97 V HA -0.265 3.855 4.120 -0.000 0.000 0.220 97 V C -0.146 175.947 176.094 -0.001 0.000 0.688 97 V CA 1.469 63.770 62.300 0.001 0.000 0.550 97 V CB -2.546 29.281 31.823 0.006 0.000 0.219 97 V HN 0.519 nan 8.190 nan 0.000 0.512 98 K N 2.798 123.195 120.400 -0.004 0.000 2.480 98 K HA 0.479 4.799 4.320 -0.000 0.000 0.241 98 K C 1.558 178.153 176.600 -0.009 0.000 1.261 98 K CA 0.342 56.626 56.287 -0.004 0.000 1.193 98 K CB 0.285 32.783 32.500 -0.003 0.000 1.598 98 K HN 1.260 nan 8.250 nan 0.000 0.278 99 G N 2.674 111.470 108.800 -0.008 0.000 5.452 99 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.310 99 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.310 99 G C 0.761 175.650 174.900 -0.018 0.000 1.392 99 G CA 0.569 45.663 45.100 -0.010 0.000 0.942 99 G HN 0.618 nan 8.290 nan 0.000 0.776 100 N N 0.437 119.122 118.700 -0.025 0.000 2.239 100 N HA 0.194 4.934 4.740 -0.000 0.000 0.208 100 N C 0.637 176.112 175.510 -0.058 0.000 1.200 100 N CA 1.030 54.055 53.050 -0.042 0.000 0.895 100 N CB 0.280 38.745 38.487 -0.037 0.000 1.085 100 N HN 0.764 nan 8.380 nan 0.000 0.500 101 V N 2.633 122.523 119.914 -0.039 0.000 2.479 101 V HA 0.268 4.388 4.120 -0.000 0.000 0.281 101 V C 0.383 176.454 176.094 -0.037 0.000 1.031 101 V CA -0.113 62.164 62.300 -0.038 0.000 1.038 101 V CB 0.346 32.158 31.823 -0.019 0.000 0.981 101 V HN 0.117 nan 8.190 nan 0.000 0.478 102 I N 5.229 125.769 120.570 -0.051 0.000 2.382 102 I HA 0.478 4.648 4.170 -0.000 0.000 0.286 102 I C -0.529 175.594 176.117 0.010 0.000 1.002 102 I CA -0.303 60.980 61.300 -0.028 0.000 1.135 102 I CB 1.631 39.593 38.000 -0.063 0.000 1.288 102 I HN 0.623 nan 8.210 nan 0.000 0.448 103 N N 6.806 125.516 118.700 0.018 0.000 2.225 103 N HA 0.764 5.504 4.740 -0.000 0.000 0.298 103 N C -1.419 174.105 175.510 0.022 0.000 1.076 103 N CA -0.555 52.507 53.050 0.020 0.000 0.792 103 N CB 2.518 41.009 38.487 0.007 0.000 1.498 103 N HN 0.374 nan 8.380 nan 0.000 0.474 104 L N -0.029 121.199 121.223 0.008 0.000 2.371 104 L HA 0.657 4.997 4.340 -0.000 0.000 0.262 104 L C -0.380 176.468 176.870 -0.037 0.000 1.006 104 L CA -0.922 53.919 54.840 0.001 0.000 0.818 104 L CB 2.190 44.261 42.059 0.020 0.000 1.354 104 L HN 0.466 nan 8.230 nan 0.000 0.415 105 S N 2.644 118.317 115.700 -0.045 0.000 2.426 105 S HA 0.528 4.998 4.470 -0.000 0.000 0.236 105 S C -0.289 174.163 174.600 -0.247 0.000 1.368 105 S CA -0.547 57.620 58.200 -0.054 0.000 1.154 105 S CB -0.172 63.034 63.200 0.011 0.000 1.037 105 S HN 0.554 nan 8.310 nan 0.000 0.481 106 L N 3.588 124.675 121.223 -0.227 0.000 3.108 106 L HA 0.486 4.825 4.340 -0.000 0.000 0.251 106 L C 1.247 177.795 176.870 -0.537 0.000 1.315 106 L CA -0.421 53.976 54.840 -0.739 0.000 1.048 106 L CB -0.006 41.856 42.059 -0.327 0.000 1.432 106 L HN 0.805 nan 8.230 nan 0.000 0.543 107 G N -0.424 108.172 108.800 -0.340 0.000 2.171 107 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.238 107 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.238 107 G C -0.219 174.315 174.900 -0.610 0.000 1.039 107 G CA -0.144 44.731 45.100 -0.376 0.000 0.759 107 G HN 0.287 nan 8.290 nan 0.000 0.501 108 F N -0.530 119.304 119.950 -0.192 0.000 2.732 108 F HA 0.704 5.231 4.527 0.000 0.000 0.394 108 F C 1.641 177.313 175.800 -0.214 0.000 1.194 108 F CA -0.128 57.714 58.000 -0.263 0.000 1.127 108 F CB 0.785 39.492 39.000 -0.489 0.000 1.470 108 F HN 0.099 nan 8.300 nan 0.000 0.505 109 S N -1.726 113.956 115.700 -0.029 0.000 2.591 109 S HA 0.094 4.564 4.470 -0.000 0.000 0.235 109 S C 0.355 174.966 174.600 0.018 0.000 1.074 109 S CA -0.085 58.128 58.200 0.022 0.000 0.925 109 S CB -0.683 62.577 63.200 0.101 0.000 0.818 109 S HN 0.600 nan 8.310 nan 0.000 0.535 110 H N 3.180 122.260 119.070 0.016 0.000 2.547 110 H HA 0.654 5.210 4.556 -0.000 0.000 0.362 110 H C -2.743 172.532 175.328 -0.089 0.000 1.181 110 H CA -1.821 54.198 56.048 -0.047 0.000 1.376 110 H CB -0.416 29.294 29.762 -0.087 0.000 1.488 110 H HN 0.221 nan 8.280 nan 0.000 0.583 111 P HA 0.134 nan 4.420 nan 0.000 0.314 111 P C 0.984 178.194 177.300 -0.150 0.000 1.306 111 P CA -0.766 62.273 63.100 -0.100 0.000 0.782 111 P CB 1.545 33.225 31.700 -0.033 0.000 1.337 112 V N -0.250 119.594 119.914 -0.117 0.000 2.237 112 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 112 V C 0.817 176.903 176.094 -0.014 0.000 1.046 112 V CA 2.601 64.849 62.300 -0.087 0.000 1.007 112 V CB -1.403 30.483 31.823 0.105 0.000 0.638 112 V HN 0.667 nan 8.190 nan 0.000 0.445 113 D N -1.927 118.488 120.400 0.024 0.000 2.978 113 D HA -0.197 4.443 4.640 -0.000 0.000 0.205 113 D C 0.458 176.816 176.300 0.095 0.000 1.093 113 D CA 1.378 55.398 54.000 0.034 0.000 1.006 113 D CB -1.441 39.362 40.800 0.006 0.000 1.116 113 D HN 0.790 nan 8.370 nan 0.000 0.419 114 H N 1.259 120.357 119.070 0.047 0.000 2.556 114 H HA 0.276 4.832 4.556 -0.000 0.000 0.310 114 H C 0.901 176.253 175.328 0.040 0.000 1.057 114 H CA -0.426 55.662 56.048 0.066 0.000 1.264 114 H CB 1.259 31.110 29.762 0.149 0.000 1.404 114 H HN 0.020 nan 8.280 nan 0.000 0.462 115 Q N 5.598 125.205 119.800 -0.322 0.000 2.782 115 Q HA 0.299 4.639 4.340 -0.000 0.000 0.186 115 Q C -0.809 174.917 176.000 -0.456 0.000 1.106 115 Q CA -0.607 55.007 55.803 -0.315 0.000 0.757 115 Q CB 0.572 29.235 28.738 -0.125 0.000 3.979 115 Q HN 0.642 nan 8.270 nan 0.000 0.389 116 L N 0.917 122.015 121.223 -0.209 0.000 2.362 116 L HA 0.481 4.821 4.340 -0.000 0.000 0.271 116 L C -2.007 174.834 176.870 -0.049 0.000 1.002 116 L CA -2.096 52.665 54.840 -0.132 0.000 0.818 116 L CB 1.968 43.975 42.059 -0.087 0.000 1.298 116 L HN 0.531 nan 8.230 nan 0.000 0.420 117 P HA 0.137 nan 4.420 nan 0.000 0.341 117 P C 0.792 178.096 177.300 0.008 0.000 1.407 117 P CA -0.198 62.911 63.100 0.014 0.000 0.837 117 P CB 0.264 31.983 31.700 0.031 0.000 2.024 118 A N -0.849 121.979 122.820 0.013 0.000 1.971 118 A HA 0.030 4.350 4.320 -0.000 0.000 0.222 118 A C 1.371 178.961 177.584 0.010 0.000 1.182 118 A CA 2.182 54.226 52.037 0.011 0.000 0.649 118 A CB -1.620 17.388 19.000 0.013 0.000 0.818 118 A HN 0.671 nan 8.150 nan 0.000 0.458 119 G N -1.819 106.988 108.800 0.012 0.000 4.003 119 G HA2 0.362 4.322 3.960 -0.000 0.000 0.234 119 G HA3 0.362 4.322 3.960 -0.000 0.000 0.234 119 G C -0.610 174.302 174.900 0.020 0.000 3.841 119 G CA 0.061 45.169 45.100 0.013 0.000 0.584 119 G HN 0.545 nan 8.290 nan 0.000 0.240 120 I N 3.151 123.731 120.570 0.016 0.000 2.595 120 I HA 0.386 4.556 4.170 -0.000 0.000 0.275 120 I C 0.536 176.659 176.117 0.010 0.000 1.092 120 I CA -0.130 61.184 61.300 0.023 0.000 1.145 120 I CB 0.782 38.799 38.000 0.029 0.000 1.276 120 I HN 0.309 nan 8.210 nan 0.000 0.497 121 T N 3.578 118.138 114.554 0.011 0.000 2.788 121 T HA 0.835 5.184 4.350 -0.000 0.000 0.287 121 T C -0.006 174.698 174.700 0.007 0.000 1.007 121 T CA -0.376 61.724 62.100 0.001 0.000 1.005 121 T CB 2.042 70.911 68.868 0.003 0.000 1.012 121 T HN 0.776 nan 8.240 nan 0.000 0.530 122 A N 0.496 123.316 122.820 -0.001 0.000 2.604 122 A HA 0.734 5.054 4.320 -0.000 0.000 0.295 122 A C -0.948 176.638 177.584 0.005 0.000 1.067 122 A CA -0.748 51.293 52.037 0.007 0.000 0.683 122 A CB 1.677 20.680 19.000 0.004 0.000 1.281 122 A HN 0.974 nan 8.150 nan 0.000 0.407 123 E N 0.710 120.918 120.200 0.013 0.000 2.883 123 E HA 0.332 4.682 4.350 -0.000 0.000 0.355 123 E C -1.184 175.428 176.600 0.019 0.000 0.939 123 E CA -0.383 56.025 56.400 0.013 0.000 0.783 123 E CB 0.638 30.343 29.700 0.010 0.000 1.361 123 E HN 1.188 nan 8.360 nan 0.000 0.413 124 C N 3.058 122.372 119.300 0.023 0.000 2.370 124 C HA 0.643 5.103 4.460 -0.000 0.000 0.354 124 C C -0.975 174.031 174.990 0.027 0.000 1.218 124 C CA -1.503 57.532 59.018 0.029 0.000 2.154 124 C CB 0.476 28.237 27.740 0.035 0.000 2.391 124 C HN 0.566 nan 8.230 nan 0.000 0.540 125 P HA -0.053 nan 4.420 nan 0.000 0.205 125 P C 1.097 178.412 177.300 0.026 0.000 1.181 125 P CA 1.706 64.820 63.100 0.024 0.000 0.933 125 P CB -0.150 31.565 31.700 0.025 0.000 0.775 126 T N -0.893 113.679 114.554 0.030 0.000 3.768 126 T HA 0.088 4.438 4.350 -0.000 0.000 0.372 126 T C 0.891 175.614 174.700 0.038 0.000 1.243 126 T CA 0.128 62.247 62.100 0.032 0.000 0.944 126 T CB -0.302 68.585 68.868 0.033 0.000 1.883 126 T HN 0.024 nan 8.240 nan 0.000 0.541 127 Q N -0.363 119.464 119.800 0.046 0.000 2.113 127 Q HA 0.211 4.551 4.340 -0.000 0.000 0.225 127 Q C 1.679 177.725 176.000 0.076 0.000 0.786 127 Q CA 0.009 55.847 55.803 0.058 0.000 0.989 127 Q CB 0.382 29.155 28.738 0.058 0.000 1.174 127 Q HN 0.786 nan 8.270 nan 0.000 0.470 128 T N -2.560 112.035 114.554 0.067 0.000 3.065 128 T HA 0.115 4.465 4.350 -0.000 0.000 0.252 128 T C 0.596 175.342 174.700 0.077 0.000 1.099 128 T CA 0.306 62.452 62.100 0.075 0.000 1.063 128 T CB 0.082 68.980 68.868 0.050 0.000 0.948 128 T HN 0.368 nan 8.240 nan 0.000 0.506 129 E N 0.271 120.510 120.200 0.066 0.000 2.423 129 E HA 0.743 5.093 4.350 -0.000 0.000 0.269 129 E C -1.416 175.221 176.600 0.061 0.000 0.948 129 E CA -1.382 55.059 56.400 0.068 0.000 0.802 129 E CB 1.722 31.459 29.700 0.060 0.000 1.339 129 E HN 0.221 nan 8.360 nan 0.000 0.445 130 I N 0.937 121.544 120.570 0.061 0.000 2.692 130 I HA 0.268 4.438 4.170 -0.000 0.000 0.293 130 I C -1.131 175.018 176.117 0.054 0.000 1.200 130 I CA -1.295 60.035 61.300 0.051 0.000 1.036 130 I CB 2.419 40.445 38.000 0.043 0.000 1.258 130 I HN 0.531 nan 8.210 nan 0.000 0.421 131 V N 4.230 124.172 119.914 0.045 0.000 2.378 131 V HA 0.644 4.764 4.120 -0.000 0.000 0.288 131 V C -0.932 175.188 176.094 0.043 0.000 1.016 131 V CA -0.631 61.698 62.300 0.049 0.000 0.840 131 V CB 1.295 33.144 31.823 0.043 0.000 0.994 131 V HN 0.468 nan 8.190 nan 0.000 0.431 132 L N 5.286 126.540 121.223 0.051 0.000 2.298 132 L HA 0.643 4.983 4.340 -0.000 0.000 0.284 132 L C 0.117 177.023 176.870 0.060 0.000 1.013 132 L CA -0.231 54.637 54.840 0.046 0.000 0.824 132 L CB 1.493 43.577 42.059 0.042 0.000 1.221 132 L HN 0.654 nan 8.230 nan 0.000 0.418 133 K N 2.029 122.460 120.400 0.052 0.000 2.244 133 K HA 0.877 5.197 4.320 -0.000 0.000 0.260 133 K C 0.011 176.650 176.600 0.065 0.000 0.951 133 K CA -0.579 55.745 56.287 0.063 0.000 0.826 133 K CB 2.249 34.776 32.500 0.045 0.000 1.108 133 K HN 0.727 nan 8.250 nan 0.000 0.433 134 G N 0.085 108.943 108.800 0.096 0.000 2.687 134 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 134 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 134 G C -1.217 173.763 174.900 0.134 0.000 1.420 134 G CA -0.825 44.333 45.100 0.096 0.000 0.796 134 G HN 0.489 nan 8.290 nan 0.000 0.485 135 A N -0.096 122.794 122.820 0.117 0.000 2.713 135 A HA 0.618 4.938 4.320 -0.000 0.000 0.296 135 A C -0.135 177.549 177.584 0.166 0.000 1.255 135 A CA 0.167 52.281 52.037 0.128 0.000 0.955 135 A CB -0.115 18.927 19.000 0.071 0.000 1.149 135 A HN 0.515 nan 8.150 nan 0.000 0.538 136 D N -0.451 120.072 120.400 0.205 0.000 2.251 136 D HA 0.032 4.672 4.640 -0.000 0.000 0.210 136 D C 0.477 176.769 176.300 -0.013 0.000 1.304 136 D CA -0.339 53.737 54.000 0.127 0.000 0.912 136 D CB 0.521 41.356 40.800 0.058 0.000 1.553 136 D HN 0.080 nan 8.370 nan 0.000 0.526 137 K N 2.050 122.272 120.400 -0.296 0.000 2.160 137 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 137 K C 1.354 177.785 176.600 -0.282 0.000 1.047 137 K CA 1.285 57.198 56.287 -0.624 0.000 0.930 137 K CB 0.186 31.853 32.500 -1.388 0.000 0.720 137 K HN 0.410 nan 8.250 nan 0.000 0.450 138 Q N 0.063 119.754 119.800 -0.181 0.000 2.491 138 Q HA -0.037 4.303 4.340 -0.000 0.000 0.214 138 Q C 0.433 176.395 176.000 -0.063 0.000 0.970 138 Q CA 0.308 56.047 55.803 -0.107 0.000 0.960 138 Q CB 0.398 29.092 28.738 -0.074 0.000 0.996 138 Q HN 0.227 nan 8.270 nan 0.000 0.524 139 V N -0.869 119.012 119.914 -0.055 0.000 3.229 139 V HA -0.058 4.062 4.120 -0.000 0.000 0.239 139 V C 1.603 177.689 176.094 -0.013 0.000 1.390 139 V CA 0.473 62.760 62.300 -0.022 0.000 1.231 139 V CB -0.058 31.764 31.823 -0.002 0.000 1.025 139 V HN 0.478 nan 8.190 nan 0.000 0.461 140 I N 0.315 120.876 120.570 -0.014 0.000 3.083 140 I HA 0.111 4.281 4.170 -0.000 0.000 0.273 140 I C 1.650 177.771 176.117 0.007 0.000 1.297 140 I CA 1.774 63.080 61.300 0.010 0.000 1.452 140 I CB -0.429 37.594 38.000 0.037 0.000 1.078 140 I HN 0.222 nan 8.210 nan 0.000 0.484 141 G N 0.456 109.245 108.800 -0.018 0.000 2.709 141 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.208 141 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.208 141 G C 1.450 176.338 174.900 -0.020 0.000 1.129 141 G CA 0.384 45.484 45.100 -0.001 0.000 0.793 141 G HN 0.396 nan 8.290 nan 0.000 0.524 142 Q N 1.186 120.969 119.800 -0.028 0.000 2.062 142 Q HA -0.049 4.291 4.340 -0.000 0.000 0.196 142 Q C 2.572 178.546 176.000 -0.044 0.000 0.967 142 Q CA 2.142 57.923 55.803 -0.036 0.000 0.832 142 Q CB -0.493 28.228 28.738 -0.028 0.000 0.899 142 Q HN 0.410 nan 8.270 nan 0.000 0.442 143 V N -1.319 118.588 119.914 -0.011 0.000 2.809 143 V HA 0.115 4.235 4.120 -0.000 0.000 0.256 143 V C 2.023 178.103 176.094 -0.022 0.000 1.080 143 V CA 1.514 63.830 62.300 0.027 0.000 1.102 143 V CB -1.127 30.750 31.823 0.090 0.000 0.705 143 V HN 0.334 nan 8.190 nan 0.000 0.475 144 A N 0.947 123.736 122.820 -0.051 0.000 1.930 144 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 144 A C 2.420 179.877 177.584 -0.211 0.000 1.175 144 A CA 1.840 53.806 52.037 -0.119 0.000 0.627 144 A CB -0.999 17.958 19.000 -0.070 0.000 0.815 144 A HN 1.053 nan 8.150 nan 0.000 0.443 145 A N -0.411 122.311 122.820 -0.163 0.000 2.216 145 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 145 A C 1.314 178.744 177.584 -0.258 0.000 1.160 145 A CA 1.594 53.523 52.037 -0.180 0.000 0.725 145 A CB -0.305 18.628 19.000 -0.111 0.000 0.784 145 A HN 0.479 nan 8.150 nan 0.000 0.472 146 D N -0.653 119.553 120.400 -0.323 0.000 2.380 146 D HA 0.104 4.744 4.640 -0.000 0.000 0.212 146 D C 1.836 177.659 176.300 -0.796 0.000 1.021 146 D CA 0.371 54.037 54.000 -0.558 0.000 0.884 146 D CB -0.108 40.317 40.800 -0.625 0.000 1.001 146 D HN 0.442 nan 8.370 nan 0.000 0.506 147 L N 0.998 121.951 121.223 -0.450 0.000 2.102 147 L HA 0.055 4.395 4.340 -0.000 0.000 0.202 147 L C 2.607 179.291 176.870 -0.309 0.000 1.076 147 L CA 0.683 55.319 54.840 -0.341 0.000 0.761 147 L CB -0.418 41.562 42.059 -0.131 0.000 0.921 147 L HN -0.019 nan 8.230 nan 0.000 0.444 148 R N 1.437 121.742 120.500 -0.325 0.000 2.105 148 R HA -0.075 4.265 4.340 -0.000 0.000 0.239 148 R C 1.732 177.917 176.300 -0.193 0.000 1.135 148 R CA 1.034 56.953 56.100 -0.302 0.000 0.967 148 R CB -0.639 29.378 30.300 -0.472 0.000 0.861 148 R HN 0.240 nan 8.270 nan 0.000 0.442 149 A N 0.704 123.372 122.820 -0.252 0.000 2.802 149 A HA 0.048 4.368 4.320 -0.000 0.000 0.204 149 A C 0.702 178.256 177.584 -0.050 0.000 1.677 149 A CA 0.909 52.846 52.037 -0.168 0.000 1.023 149 A CB -0.929 17.930 19.000 -0.234 0.000 1.619 149 A HN 0.559 nan 8.150 nan 0.000 0.751 150 Y N -2.290 117.980 120.300 -0.049 0.000 2.671 150 Y HA -0.439 4.111 4.550 0.000 0.000 0.483 150 Y C 2.433 178.396 175.900 0.105 0.000 1.012 150 Y CA 1.830 59.906 58.100 -0.040 0.000 3.125 150 Y CB -1.115 37.266 38.460 -0.131 0.000 0.996 150 Y HN 0.604 nan 8.280 nan 0.000 0.588 151 R N 1.184 121.887 120.500 0.338 0.000 2.043 151 R HA 0.129 4.469 4.340 -0.000 0.000 0.221 151 R C 0.054 176.453 176.300 0.165 0.000 1.196 151 R CA 1.307 57.580 56.100 0.288 0.000 0.949 151 R CB -0.187 30.263 30.300 0.251 0.000 0.838 151 R HN 0.348 nan 8.270 nan 0.000 0.446 152 R N -0.839 119.730 120.500 0.116 0.000 1.134 152 R HA -0.091 4.249 4.340 -0.000 0.000 0.422 152 R C -2.765 173.587 176.300 0.085 0.000 1.353 152 R CA 0.465 56.609 56.100 0.075 0.000 1.224 152 R CB -1.155 29.175 30.300 0.051 0.000 3.509 152 R HN 0.291 nan 8.270 nan 0.000 0.499 153 P HA -0.024 nan 4.420 nan 0.000 0.258 153 P C -0.556 176.777 177.300 0.055 0.000 1.172 153 P CA 0.445 63.590 63.100 0.075 0.000 0.762 153 P CB 0.423 32.162 31.700 0.066 0.000 0.764 154 E N 6.739 126.979 120.200 0.066 0.000 2.265 154 E HA 0.014 4.364 4.350 -0.000 0.000 0.272 154 E C -1.208 175.400 176.600 0.012 0.000 1.067 154 E CA -1.679 54.755 56.400 0.057 0.000 0.900 154 E CB 0.119 29.885 29.700 0.110 0.000 1.017 154 E HN 0.391 nan 8.360 nan 0.000 0.431 155 P HA -0.200 nan 4.420 nan 0.000 0.225 155 P C 0.694 177.857 177.300 -0.228 0.000 1.141 155 P CA 1.423 64.411 63.100 -0.187 0.000 0.774 155 P CB 0.080 31.595 31.700 -0.308 0.000 0.760 156 Y N 0.422 120.731 120.300 0.015 0.000 2.266 156 Y HA 0.060 4.610 4.550 0.000 0.000 0.294 156 Y C 2.408 178.312 175.900 0.007 0.000 1.127 156 Y CA 0.857 58.962 58.100 0.009 0.000 1.140 156 Y CB -0.097 38.367 38.460 0.006 0.000 1.071 156 Y HN -0.135 nan 8.280 nan 0.000 0.525 157 K N -1.047 119.455 120.400 0.170 0.000 2.360 157 K HA 0.273 4.593 4.320 -0.000 0.000 0.196 157 K C 1.190 177.824 176.600 0.057 0.000 1.049 157 K CA 0.582 56.923 56.287 0.091 0.000 1.049 157 K CB 0.943 33.483 32.500 0.065 0.000 0.881 157 K HN 0.329 nan 8.250 nan 0.000 0.542 158 G N 2.657 111.491 108.800 0.057 0.000 2.168 158 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.263 158 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.263 158 G C 0.133 175.065 174.900 0.054 0.000 0.977 158 G CA 0.476 45.605 45.100 0.047 0.000 0.659 158 G HN 0.308 nan 8.290 nan 0.000 0.533 159 K N 0.883 121.315 120.400 0.055 0.000 2.034 159 K HA 0.440 4.760 4.320 -0.000 0.000 0.225 159 K C 1.086 177.765 176.600 0.132 0.000 1.190 159 K CA 0.642 56.958 56.287 0.049 0.000 1.152 159 K CB -0.875 31.641 32.500 0.027 0.000 1.300 159 K HN 0.548 nan 8.250 nan 0.000 0.268 160 G N 0.354 109.246 108.800 0.153 0.000 2.896 160 G HA2 0.275 4.235 3.960 -0.000 0.000 0.247 160 G HA3 0.275 4.235 3.960 -0.000 0.000 0.247 160 G C -1.233 173.794 174.900 0.212 0.000 1.187 160 G CA -0.540 44.687 45.100 0.212 0.000 0.837 160 G HN 0.100 nan 8.290 nan 0.000 0.559 161 V N 2.960 122.962 119.914 0.146 0.000 2.225 161 V HA 0.331 4.451 4.120 -0.000 0.000 0.264 161 V C 0.705 176.829 176.094 0.049 0.000 1.067 161 V CA -0.749 61.611 62.300 0.100 0.000 0.903 161 V CB -0.092 31.762 31.823 0.052 0.000 1.136 161 V HN 0.758 nan 8.190 nan 0.000 0.456 162 R N 2.914 123.487 120.500 0.121 0.000 2.696 162 R HA 0.451 4.791 4.340 -0.000 0.000 0.218 162 R C -0.598 175.930 176.300 0.380 0.000 1.202 162 R CA -0.294 55.951 56.100 0.243 0.000 1.043 162 R CB 0.374 30.798 30.300 0.207 0.000 1.292 162 R HN 0.563 nan 8.270 nan 0.000 0.521 163 Y N -4.805 115.510 120.300 0.025 0.000 2.252 163 Y HA 0.502 5.052 4.550 -0.000 0.000 0.318 163 Y C -0.376 175.536 175.900 0.020 0.000 1.220 163 Y CA -0.887 57.227 58.100 0.023 0.000 1.207 163 Y CB 0.543 39.015 38.460 0.019 0.000 1.244 163 Y HN 0.865 nan 8.280 nan 0.000 0.404 164 A N 2.910 125.781 122.820 0.084 0.000 1.875 164 A HA -0.167 4.153 4.320 -0.000 0.000 0.247 164 A C 0.775 178.316 177.584 -0.071 0.000 1.213 164 A CA 2.376 54.419 52.037 0.010 0.000 0.776 164 A CB -1.291 17.726 19.000 0.029 0.000 1.097 164 A HN 0.978 nan 8.150 nan 0.000 0.325 165 D N -1.834 118.505 120.400 -0.102 0.000 4.120 165 D HA -0.092 4.548 4.640 -0.000 0.000 0.323 165 D C 0.324 176.538 176.300 -0.143 0.000 0.450 165 D CA 0.641 54.554 54.000 -0.144 0.000 0.745 165 D CB -0.852 39.812 40.800 -0.228 0.000 1.601 165 D HN 0.778 nan 8.370 nan 0.000 0.146 166 E N 1.227 121.356 120.200 -0.118 0.000 2.516 166 E HA -0.017 4.333 4.350 -0.000 0.000 0.270 166 E C 1.384 177.972 176.600 -0.019 0.000 1.130 166 E CA 0.868 57.247 56.400 -0.035 0.000 1.023 166 E CB 0.542 30.282 29.700 0.066 0.000 1.004 166 E HN 0.213 nan 8.360 nan 0.000 0.463 167 V N -1.180 118.734 119.914 0.001 0.000 2.602 167 V HA 0.060 4.180 4.120 -0.000 0.000 0.235 167 V C 1.366 177.466 176.094 0.009 0.000 1.087 167 V CA 0.468 62.767 62.300 -0.001 0.000 1.117 167 V CB -0.811 31.010 31.823 -0.004 0.000 0.820 167 V HN 0.615 nan 8.190 nan 0.000 0.490 168 V N 1.614 121.538 119.914 0.016 0.000 5.767 168 V HA -0.302 3.818 4.120 -0.000 0.000 0.311 168 V C 1.820 177.917 176.094 0.006 0.000 0.532 168 V CA 1.271 63.581 62.300 0.016 0.000 0.659 168 V CB -2.618 29.221 31.823 0.026 0.000 0.353 168 V HN 0.760 nan 8.190 nan 0.000 1.082 169 R N 0.572 121.071 120.500 -0.002 0.000 2.171 169 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 169 R C 0.842 177.140 176.300 -0.004 0.000 1.113 169 R CA 1.413 57.511 56.100 -0.005 0.000 0.887 169 R CB -0.315 29.979 30.300 -0.010 0.000 0.830 169 R HN 0.707 nan 8.270 nan 0.000 0.432 170 T N 0.361 114.905 114.554 -0.015 0.000 0.550 170 T HA -0.061 4.289 4.350 -0.000 0.000 0.773 170 T C -0.729 173.975 174.700 0.006 0.000 0.992 170 T CA 0.209 62.302 62.100 -0.011 0.000 4.071 170 T CB -0.051 68.825 68.868 0.012 0.000 2.300 170 T HN 0.178 nan 8.240 nan 0.000 0.397 171 K N 1.949 122.356 120.400 0.011 0.000 2.393 171 K HA 0.579 4.899 4.320 -0.000 0.000 0.241 171 K C 0.718 177.369 176.600 0.084 0.000 1.055 171 K CA -0.794 55.516 56.287 0.037 0.000 0.951 171 K CB 0.960 33.477 32.500 0.028 0.000 1.285 171 K HN 0.684 nan 8.250 nan 0.000 0.500 172 E N 0.202 120.449 120.200 0.078 0.000 2.312 172 E HA 0.333 4.683 4.350 -0.000 0.000 0.259 172 E C -0.597 176.069 176.600 0.111 0.000 1.122 172 E CA -0.659 55.790 56.400 0.082 0.000 0.922 172 E CB 0.968 30.696 29.700 0.046 0.000 1.109 172 E HN 0.552 nan 8.360 nan 0.000 0.442 173 A N 2.114 124.974 122.820 0.067 0.000 2.444 173 A HA 0.013 4.333 4.320 -0.000 0.000 0.273 173 A C 0.324 177.920 177.584 0.020 0.000 1.136 173 A CA 0.006 52.054 52.037 0.018 0.000 0.799 173 A CB -0.110 18.858 19.000 -0.054 0.000 1.081 173 A HN 0.535 nan 8.150 nan 0.000 0.509 174 K N 3.224 123.646 120.400 0.038 0.000 2.404 174 K HA -0.094 4.226 4.320 -0.000 0.000 0.271 174 K C 0.222 176.827 176.600 0.009 0.000 1.130 174 K CA 0.203 56.510 56.287 0.032 0.000 1.181 174 K CB 0.360 32.883 32.500 0.039 0.000 0.840 174 K HN 0.610 nan 8.250 nan 0.000 0.483 175 K N 4.986 125.392 120.400 0.011 0.000 2.419 175 K HA -0.041 4.279 4.320 -0.000 0.000 0.282 175 K C -0.437 176.165 176.600 0.003 0.000 1.056 175 K CA 0.187 56.476 56.287 0.004 0.000 1.035 175 K CB 0.367 32.870 32.500 0.006 0.000 0.921 175 K HN 0.492 nan 8.250 nan 0.000 0.472 176 K N 0.000 120.398 120.400 -0.003 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 176 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543