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 3i1n_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 0.000 174.516 174.600 -0.140 0.000 1.055 1 S CA 0.000 57.997 58.200 -0.338 0.000 1.107 1 S CB 0.000 62.793 63.200 -0.679 0.000 0.593 2 R N -0.544 119.872 120.500 -0.140 0.000 1.384 2 R HA -0.225 4.115 4.340 0.000 0.000 0.053 2 R C 1.398 177.683 176.300 -0.026 0.000 0.951 2 R CA 2.108 58.164 56.100 -0.074 0.000 1.970 2 R CB -2.003 28.251 30.300 -0.076 0.000 0.294 2 R HN 0.699 nan 8.270 nan 0.000 0.723 3 V N 0.176 120.079 119.914 -0.018 0.000 2.500 3 V HA 0.145 4.265 4.120 0.000 0.000 0.243 3 V C 2.279 178.378 176.094 0.008 0.000 1.039 3 V CA 2.292 64.584 62.300 -0.012 0.000 1.053 3 V CB -0.021 31.785 31.823 -0.027 0.000 0.695 3 V HN 0.524 nan 8.190 nan 0.000 0.463 4 A N -0.004 122.855 122.820 0.065 0.000 1.898 4 A HA -0.131 4.189 4.320 0.000 0.000 0.216 4 A C 2.095 179.820 177.584 0.235 0.000 1.181 4 A CA 1.653 53.780 52.037 0.149 0.000 0.620 4 A CB -0.494 18.708 19.000 0.336 0.000 0.819 4 A HN 0.588 nan 8.150 nan 0.000 0.442 5 K N 0.199 120.722 120.400 0.206 0.000 2.589 5 K HA 0.187 4.507 4.320 0.000 0.000 0.192 5 K C 0.486 177.164 176.600 0.130 0.000 1.029 5 K CA 0.325 56.728 56.287 0.192 0.000 1.031 5 K CB -0.351 32.203 32.500 0.090 0.000 0.821 5 K HN 0.459 nan 8.250 nan 0.000 0.502 6 A N 2.668 125.554 122.820 0.111 0.000 2.310 6 A HA 0.291 4.611 4.320 0.000 0.000 0.299 6 A C -1.587 176.070 177.584 0.121 0.000 1.147 6 A CA -1.563 50.524 52.037 0.083 0.000 0.818 6 A CB 0.449 19.475 19.000 0.043 0.000 1.096 6 A HN -0.080 nan 8.150 nan 0.000 0.495 7 P HA -0.050 nan 4.420 nan 0.000 0.211 7 P C 0.888 178.265 177.300 0.127 0.000 1.119 7 P CA 2.018 65.177 63.100 0.099 0.000 0.815 7 P CB 0.224 31.961 31.700 0.061 0.000 0.550 8 V N -4.251 115.716 119.914 0.087 0.000 0.417 8 V HA -0.142 3.978 4.120 0.000 0.000 0.093 8 V C 0.077 176.202 176.094 0.051 0.000 2.724 8 V CA 0.682 63.035 62.300 0.089 0.000 3.804 8 V CB -0.987 30.938 31.823 0.170 0.000 1.061 8 V HN 0.297 nan 8.190 nan 0.000 1.117 9 V N 1.783 121.719 119.914 0.036 0.000 3.605 9 V HA -0.158 3.962 4.120 0.000 0.000 0.507 9 V C -0.307 175.794 176.094 0.012 0.000 0.682 9 V CA 1.187 63.499 62.300 0.019 0.000 2.051 9 V CB 0.134 31.970 31.823 0.021 0.000 2.472 9 V HN 1.979 nan 8.190 nan 0.000 0.509 10 V N 7.451 127.366 119.914 0.001 0.000 2.284 10 V HA 0.638 4.758 4.120 0.000 0.000 0.260 10 V C -1.389 174.718 176.094 0.020 0.000 1.084 10 V CA -1.684 60.618 62.300 0.004 0.000 0.894 10 V CB 0.854 32.665 31.823 -0.020 0.000 1.119 10 V HN 0.840 nan 8.190 nan 0.000 0.484 11 P HA 0.101 nan 4.420 nan 0.000 0.263 11 P C 0.470 177.782 177.300 0.021 0.000 1.168 11 P CA 0.758 63.867 63.100 0.015 0.000 0.759 11 P CB 0.391 32.094 31.700 0.006 0.000 0.782 12 A N 3.250 126.083 122.820 0.021 0.000 2.561 12 A HA 0.380 4.700 4.320 0.000 0.000 0.251 12 A C 1.542 179.137 177.584 0.018 0.000 1.062 12 A CA 1.060 53.110 52.037 0.023 0.000 0.761 12 A CB -1.228 17.783 19.000 0.018 0.000 0.986 12 A HN 0.861 nan 8.150 nan 0.000 0.510 13 G N 0.939 109.752 108.800 0.022 0.000 2.617 13 G HA2 0.001 3.961 3.960 0.000 0.000 0.197 13 G HA3 0.001 3.961 3.960 0.000 0.000 0.197 13 G C 0.441 175.355 174.900 0.023 0.000 1.017 13 G CA 0.309 45.420 45.100 0.018 0.000 0.713 13 G HN 2.166 nan 8.290 nan 0.000 0.481 14 V N 0.597 120.528 119.914 0.028 0.000 2.834 14 V HA 0.646 4.766 4.120 0.000 0.000 0.301 14 V C 1.326 177.450 176.094 0.050 0.000 1.066 14 V CA 0.568 62.888 62.300 0.034 0.000 1.052 14 V CB 1.719 33.561 31.823 0.032 0.000 1.021 14 V HN 0.427 nan 8.190 nan 0.000 0.480 15 D N 1.618 122.050 120.400 0.052 0.000 2.355 15 D HA -0.050 4.590 4.640 0.000 0.000 0.233 15 D C 0.369 176.734 176.300 0.108 0.000 0.997 15 D CA 1.163 55.202 54.000 0.064 0.000 0.920 15 D CB 0.164 40.991 40.800 0.046 0.000 1.063 15 D HN 0.903 nan 8.370 nan 0.000 0.465 16 V N 0.895 120.863 119.914 0.090 0.000 4.190 16 V HA -0.215 3.905 4.120 0.000 0.000 0.437 16 V C -0.235 175.940 176.094 0.135 0.000 0.680 16 V CA 0.521 62.885 62.300 0.106 0.000 1.799 16 V CB -1.743 30.141 31.823 0.102 0.000 2.188 16 V HN 0.478 nan 8.190 nan 0.000 0.488 17 K N 4.997 125.445 120.400 0.080 0.000 2.464 17 K HA 0.667 4.987 4.320 0.000 0.000 0.252 17 K C -0.346 176.285 176.600 0.051 0.000 1.000 17 K CA -0.674 55.650 56.287 0.062 0.000 0.951 17 K CB 1.370 33.893 32.500 0.038 0.000 1.183 17 K HN 0.705 nan 8.250 nan 0.000 0.445 18 I N 4.057 124.661 120.570 0.057 0.000 2.306 18 I HA 0.278 4.448 4.170 0.000 0.000 0.288 18 I C -1.075 175.054 176.117 0.020 0.000 1.036 18 I CA -0.600 60.721 61.300 0.034 0.000 1.221 18 I CB 0.475 38.492 38.000 0.028 0.000 1.385 18 I HN 0.555 nan 8.210 nan 0.000 0.472 19 N N 6.179 124.888 118.700 0.015 0.000 2.589 19 N HA 0.413 5.153 4.740 0.000 0.000 0.232 19 N C 0.582 176.096 175.510 0.006 0.000 1.015 19 N CA 0.784 53.839 53.050 0.010 0.000 0.931 19 N CB 0.967 39.460 38.487 0.010 0.000 1.150 19 N HN 0.983 nan 8.380 nan 0.000 0.512 20 G N 3.376 112.178 108.800 0.003 0.000 3.581 20 G HA2 -0.402 3.558 3.960 0.000 0.000 0.336 20 G HA3 -0.402 3.558 3.960 0.000 0.000 0.336 20 G C 0.602 175.501 174.900 -0.000 0.000 1.259 20 G CA 0.897 45.998 45.100 0.001 0.000 1.001 20 G HN 0.577 nan 8.290 nan 0.000 0.662 21 Q N -0.210 119.591 119.800 0.001 0.000 2.189 21 Q HA 0.527 4.867 4.340 0.000 0.000 0.223 21 Q C 0.082 176.087 176.000 0.007 0.000 0.828 21 Q CA 0.369 56.172 55.803 0.000 0.000 0.967 21 Q CB 1.107 29.842 28.738 -0.006 0.000 1.139 21 Q HN 0.575 nan 8.270 nan 0.000 0.497 22 V N 2.076 121.996 119.914 0.010 0.000 2.275 22 V HA 0.366 4.486 4.120 0.000 0.000 0.272 22 V C -0.414 175.693 176.094 0.022 0.000 1.028 22 V CA -0.792 61.518 62.300 0.016 0.000 0.810 22 V CB 0.507 32.338 31.823 0.013 0.000 1.043 22 V HN 0.125 nan 8.190 nan 0.000 0.453 23 I N 3.558 124.147 120.570 0.030 0.000 2.496 23 I HA 0.339 4.509 4.170 0.000 0.000 0.285 23 I C 0.803 176.942 176.117 0.037 0.000 1.080 23 I CA 0.882 62.203 61.300 0.035 0.000 1.404 23 I CB 1.017 39.045 38.000 0.047 0.000 1.403 23 I HN 0.457 nan 8.210 nan 0.000 0.539 24 T N 7.274 121.850 114.554 0.037 0.000 2.809 24 T HA 0.654 5.004 4.350 0.000 0.000 0.284 24 T C -0.218 174.507 174.700 0.041 0.000 0.992 24 T CA -0.316 61.806 62.100 0.036 0.000 0.957 24 T CB 0.654 69.541 68.868 0.031 0.000 0.942 24 T HN 0.265 nan 8.240 nan 0.000 0.439 25 I N 4.601 125.196 120.570 0.042 0.000 2.439 25 I HA 0.397 4.567 4.170 0.000 0.000 0.283 25 I C -0.287 175.854 176.117 0.041 0.000 1.023 25 I CA -0.935 60.391 61.300 0.043 0.000 1.100 25 I CB 1.571 39.599 38.000 0.047 0.000 1.238 25 I HN 0.514 nan 8.210 nan 0.000 0.445 26 K N 4.835 125.257 120.400 0.037 0.000 2.426 26 K HA 0.862 5.182 4.320 0.000 0.000 0.254 26 K C -0.553 176.064 176.600 0.029 0.000 0.936 26 K CA -0.681 55.626 56.287 0.033 0.000 0.801 26 K CB 2.838 35.355 32.500 0.029 0.000 1.139 26 K HN 0.593 nan 8.250 nan 0.000 0.424 27 G N 1.273 110.089 108.800 0.026 0.000 3.176 27 G HA2 0.197 4.157 3.960 0.000 0.000 0.272 27 G HA3 0.197 4.157 3.960 0.000 0.000 0.272 27 G C 0.054 174.963 174.900 0.015 0.000 1.349 27 G CA -0.818 44.294 45.100 0.019 0.000 0.953 27 G HN 0.694 nan 8.290 nan 0.000 0.559 28 K N -0.149 120.257 120.400 0.010 0.000 1.989 28 K HA -0.317 4.003 4.320 0.000 0.000 0.230 28 K C 1.615 178.220 176.600 0.009 0.000 0.947 28 K CA 2.727 59.018 56.287 0.007 0.000 1.009 28 K CB -0.692 31.808 32.500 -0.000 0.000 0.725 28 K HN 0.703 nan 8.250 nan 0.000 0.511 29 N N -2.110 116.595 118.700 0.009 0.000 2.607 29 N HA 0.225 4.965 4.740 0.000 0.000 0.284 29 N C -0.303 175.221 175.510 0.023 0.000 1.365 29 N CA 0.130 53.189 53.050 0.015 0.000 0.862 29 N CB -0.076 38.420 38.487 0.015 0.000 1.107 29 N HN 0.453 nan 8.380 nan 0.000 0.463 30 G N -0.071 108.748 108.800 0.032 0.000 2.675 30 G HA2 -0.254 3.706 3.960 0.000 0.000 0.196 30 G HA3 -0.254 3.706 3.960 0.000 0.000 0.196 30 G C -0.353 174.569 174.900 0.038 0.000 0.679 30 G CA 0.317 45.443 45.100 0.043 0.000 0.886 30 G HN 0.895 nan 8.290 nan 0.000 0.320 31 E N 2.409 122.631 120.200 0.037 0.000 2.413 31 E HA 0.223 4.573 4.350 0.000 0.000 0.277 31 E C 1.743 178.363 176.600 0.033 0.000 1.114 31 E CA 0.648 57.066 56.400 0.031 0.000 1.111 31 E CB -0.689 29.028 29.700 0.028 0.000 1.066 31 E HN 1.021 nan 8.360 nan 0.000 0.454 32 L N 0.931 122.173 121.223 0.032 0.000 5.840 32 L HA -0.435 3.905 4.340 0.000 0.000 0.053 32 L C 0.457 177.352 176.870 0.041 0.000 2.327 32 L CA 2.139 56.999 54.840 0.034 0.000 1.715 32 L CB -2.313 39.763 42.059 0.029 0.000 2.706 32 L HN 0.812 nan 8.230 nan 0.000 0.957 33 T N -3.413 111.163 114.554 0.037 0.000 3.012 33 T HA 0.427 4.777 4.350 0.000 0.000 0.422 33 T C -1.259 173.463 174.700 0.036 0.000 1.287 33 T CA -0.686 61.437 62.100 0.039 0.000 0.993 33 T CB -0.077 68.821 68.868 0.051 0.000 1.542 33 T HN 1.156 nan 8.240 nan 0.000 0.429 34 R N 1.030 121.547 120.500 0.030 0.000 2.604 34 R HA 0.892 5.232 4.340 0.000 0.000 0.281 34 R C -0.869 175.446 176.300 0.024 0.000 1.020 34 R CA -0.827 55.290 56.100 0.028 0.000 0.899 34 R CB 1.421 31.735 30.300 0.023 0.000 1.205 34 R HN 0.994 nan 8.270 nan 0.000 0.450 35 T N -0.002 114.569 114.554 0.027 0.000 2.865 35 T HA 0.588 4.938 4.350 0.000 0.000 0.294 35 T C -0.443 174.270 174.700 0.021 0.000 1.119 35 T CA -1.016 61.097 62.100 0.022 0.000 1.007 35 T CB 1.580 70.464 68.868 0.026 0.000 1.225 35 T HN 0.230 nan 8.240 nan 0.000 0.515 36 L N 1.585 122.815 121.223 0.013 0.000 2.333 36 L HA 0.664 5.004 4.340 0.000 0.000 0.269 36 L C -0.401 176.472 176.870 0.004 0.000 1.010 36 L CA -0.594 54.250 54.840 0.007 0.000 0.818 36 L CB 1.890 43.948 42.059 -0.002 0.000 1.306 36 L HN 0.781 nan 8.230 nan 0.000 0.430 37 N N 0.066 118.765 118.700 -0.002 0.000 3.294 37 N HA 0.605 5.345 4.740 0.000 0.000 0.355 37 N C -0.183 175.295 175.510 -0.054 0.000 1.497 37 N CA -0.467 52.575 53.050 -0.013 0.000 0.707 37 N CB 1.271 39.770 38.487 0.022 0.000 1.732 37 N HN 0.589 nan 8.380 nan 0.000 0.640 38 D N -2.257 118.082 120.400 -0.100 0.000 2.435 38 D HA 0.136 4.776 4.640 0.000 0.000 0.159 38 D C -0.048 176.028 176.300 -0.373 0.000 1.452 38 D CA 0.052 53.942 54.000 -0.183 0.000 1.417 38 D CB -0.182 40.516 40.800 -0.171 0.000 2.058 38 D HN 0.395 nan 8.370 nan 0.000 0.311 39 A N 1.043 123.588 122.820 -0.457 0.000 2.594 39 A HA 0.568 4.888 4.320 0.000 0.000 0.287 39 A C 0.100 177.516 177.584 -0.280 0.000 1.227 39 A CA 0.022 51.600 52.037 -0.764 0.000 0.952 39 A CB 0.291 18.774 19.000 -0.863 0.000 1.161 39 A HN 0.377 nan 8.150 nan 0.000 0.524 40 V N 0.258 120.073 119.914 -0.164 0.000 2.656 40 V HA 0.664 4.784 4.120 0.000 0.000 0.307 40 V C -0.826 175.247 176.094 -0.035 0.000 1.051 40 V CA -0.612 61.646 62.300 -0.070 0.000 0.893 40 V CB 1.764 33.585 31.823 -0.003 0.000 0.999 40 V HN 0.546 nan 8.190 nan 0.000 0.426 41 E N 5.190 125.368 120.200 -0.037 0.000 2.179 41 E HA 0.683 5.033 4.350 0.000 0.000 0.275 41 E C -1.287 175.271 176.600 -0.070 0.000 0.945 41 E CA -0.745 55.630 56.400 -0.042 0.000 0.792 41 E CB 2.216 31.889 29.700 -0.046 0.000 1.125 41 E HN 0.765 nan 8.360 nan 0.000 0.397 42 V N 2.656 122.497 119.914 -0.122 0.000 2.919 42 V HA 0.609 4.729 4.120 0.000 0.000 0.316 42 V C -1.425 174.533 176.094 -0.227 0.000 1.077 42 V CA -0.652 61.461 62.300 -0.312 0.000 0.977 42 V CB 1.726 33.288 31.823 -0.435 0.000 1.039 42 V HN 0.823 nan 8.190 nan 0.000 0.441 43 K N 3.901 124.139 120.400 -0.269 0.000 2.513 43 K HA 0.397 4.717 4.320 0.000 0.000 0.251 43 K C -0.196 176.335 176.600 -0.115 0.000 0.939 43 K CA -0.747 55.460 56.287 -0.132 0.000 0.793 43 K CB 1.727 34.174 32.500 -0.089 0.000 1.241 43 K HN 0.838 nan 8.250 nan 0.000 0.431 44 H N 2.361 121.359 119.070 -0.120 0.000 3.033 44 H HA 0.199 4.755 4.556 0.000 0.000 0.313 44 H C -0.019 175.268 175.328 -0.068 0.000 1.029 44 H CA 1.920 57.911 56.048 -0.095 0.000 1.259 44 H CB 0.091 29.815 29.762 -0.064 0.000 1.630 44 H HN 0.829 nan 8.280 nan 0.000 0.830 45 A N 1.348 124.372 122.820 0.340 0.000 2.431 45 A HA -0.166 4.154 4.320 0.000 0.000 0.683 45 A C 0.346 178.030 177.584 0.166 0.000 0.207 45 A CA 1.362 53.493 52.037 0.156 0.000 0.202 45 A CB -1.209 17.826 19.000 0.057 0.000 3.949 45 A HN 1.088 nan 8.150 nan 0.000 0.546 46 D N -0.014 120.448 120.400 0.103 0.000 3.876 46 D HA -0.171 4.469 4.640 0.000 0.000 0.275 46 D C 0.074 176.448 176.300 0.122 0.000 2.055 46 D CA 1.236 55.284 54.000 0.081 0.000 1.173 46 D CB -0.685 40.149 40.800 0.056 0.000 0.929 46 D HN 0.950 nan 8.370 nan 0.000 1.134 47 N N -0.075 118.674 118.700 0.081 0.000 2.376 47 N HA 0.202 4.942 4.740 0.000 0.000 0.249 47 N C -0.411 175.123 175.510 0.040 0.000 1.140 47 N CA 0.641 53.739 53.050 0.080 0.000 0.870 47 N CB 0.488 39.005 38.487 0.051 0.000 1.124 47 N HN 0.508 nan 8.380 nan 0.000 0.505 48 T N -3.136 111.428 114.554 0.016 0.000 2.838 48 T HA 0.689 5.039 4.350 0.000 0.000 0.292 48 T C -0.545 174.074 174.700 -0.134 0.000 1.113 48 T CA -0.788 61.294 62.100 -0.031 0.000 1.008 48 T CB 1.641 70.512 68.868 0.006 0.000 1.259 48 T HN -0.132 nan 8.240 nan 0.000 0.520 49 L N 1.035 122.192 121.223 -0.110 0.000 2.354 49 L HA 0.818 5.158 4.340 0.000 0.000 0.264 49 L C -0.366 176.423 176.870 -0.134 0.000 1.008 49 L CA -0.964 53.742 54.840 -0.222 0.000 0.819 49 L CB 2.624 44.527 42.059 -0.261 0.000 1.339 49 L HN 1.147 nan 8.230 nan 0.000 0.420 50 T N -1.469 112.891 114.554 -0.323 0.000 2.952 50 T HA 0.685 5.035 4.350 0.000 0.000 0.305 50 T C -0.844 173.655 174.700 -0.335 0.000 1.064 50 T CA -0.616 61.414 62.100 -0.115 0.000 1.008 50 T CB 1.297 70.152 68.868 -0.021 0.000 1.078 50 T HN 0.197 nan 8.240 nan 0.000 0.459 51 F N 0.458 120.419 119.950 0.019 0.000 2.575 51 F HA 0.914 5.441 4.527 0.000 0.000 0.330 51 F C 0.944 176.733 175.800 -0.018 0.000 1.056 51 F CA -0.775 57.223 58.000 -0.003 0.000 0.964 51 F CB 2.603 41.608 39.000 0.008 0.000 1.258 51 F HN 1.129 nan 8.300 nan 0.000 0.484 52 G N 0.638 109.469 108.800 0.052 0.000 2.489 52 G HA2 0.503 4.463 3.960 0.000 0.000 0.291 52 G HA3 0.503 4.463 3.960 0.000 0.000 0.291 52 G C -3.264 171.400 174.900 -0.394 0.000 1.487 52 G CA -1.143 43.796 45.100 -0.268 0.000 0.795 52 G HN 0.266 nan 8.290 nan 0.000 0.513 53 P HA 0.285 nan 4.420 nan 0.000 0.302 53 P C -0.374 176.774 177.300 -0.253 0.000 1.301 53 P CA 0.067 62.816 63.100 -0.584 0.000 0.770 53 P CB 0.461 31.612 31.700 -0.915 0.000 1.458 54 R N -0.468 119.961 120.500 -0.119 0.000 3.146 54 R HA 0.196 4.536 4.340 0.000 0.000 0.235 54 R C -1.411 174.930 176.300 0.068 0.000 1.624 54 R CA -0.349 55.769 56.100 0.029 0.000 0.995 54 R CB -1.434 28.963 30.300 0.162 0.000 1.490 54 R HN 0.162 nan 8.270 nan 0.000 0.434 55 D N 1.060 121.446 120.400 -0.023 0.000 2.429 55 D HA 0.338 4.978 4.640 0.000 0.000 0.233 55 D C 1.424 177.643 176.300 -0.135 0.000 1.202 55 D CA 2.640 56.613 54.000 -0.046 0.000 0.879 55 D CB 0.560 41.336 40.800 -0.039 0.000 1.212 55 D HN 0.750 nan 8.370 nan 0.000 0.465 56 G N 0.353 109.056 108.800 -0.161 0.000 2.241 56 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 56 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 56 G C -0.039 174.625 174.900 -0.393 0.000 0.998 56 G CA 0.136 45.049 45.100 -0.313 0.000 0.621 56 G HN 0.482 nan 8.290 nan 0.000 0.519 57 Y N -0.127 120.159 120.300 -0.024 0.000 2.350 57 Y HA 0.608 5.159 4.550 0.000 0.000 0.338 57 Y C 1.186 177.079 175.900 -0.013 0.000 0.961 57 Y CA -0.415 57.672 58.100 -0.021 0.000 1.100 57 Y CB 2.076 40.516 38.460 -0.034 0.000 1.179 57 Y HN 0.165 nan 8.280 nan 0.000 0.454 58 A N 1.557 124.479 122.820 0.169 0.000 1.943 58 A HA -0.061 4.259 4.320 0.000 0.000 0.213 58 A C 1.223 178.876 177.584 0.114 0.000 1.181 58 A CA 1.273 53.379 52.037 0.115 0.000 0.653 58 A CB -0.354 18.699 19.000 0.088 0.000 0.833 58 A HN 0.908 nan 8.150 nan 0.000 0.451 59 D N 0.822 121.282 120.400 0.100 0.000 2.350 59 D HA 0.178 4.818 4.640 0.000 0.000 0.216 59 D C 1.262 177.606 176.300 0.074 0.000 0.968 59 D CA 0.601 54.647 54.000 0.075 0.000 0.894 59 D CB -0.447 40.374 40.800 0.035 0.000 0.909 59 D HN 0.439 nan 8.370 nan 0.000 0.520 60 G N -0.966 107.863 108.800 0.048 0.000 2.469 60 G HA2 0.003 3.963 3.960 0.000 0.000 0.229 60 G HA3 0.003 3.963 3.960 0.000 0.000 0.229 60 G C 0.047 174.979 174.900 0.053 0.000 1.222 60 G CA 0.164 45.231 45.100 -0.055 0.000 0.861 60 G HN 0.502 nan 8.290 nan 0.000 0.538 61 W N -0.354 120.967 121.300 0.034 0.000 0.275 61 W HA -0.351 4.309 4.660 0.000 0.000 0.213 61 W C 2.493 179.012 176.519 0.001 0.000 0.916 61 W CA 1.543 58.901 57.345 0.022 0.000 0.385 61 W CB -1.698 27.776 29.460 0.022 0.000 1.896 61 W HN 0.932 nan 8.180 nan 0.000 0.641 62 A N -0.129 122.861 122.820 0.283 0.000 1.873 62 A HA -0.392 3.928 4.320 0.000 0.000 0.219 62 A C 1.677 179.310 177.584 0.080 0.000 1.269 62 A CA 3.033 55.150 52.037 0.134 0.000 0.671 62 A CB -1.286 17.772 19.000 0.096 0.000 0.842 62 A HN 0.575 nan 8.150 nan 0.000 0.460 63 Q N -0.905 118.926 119.800 0.052 0.000 2.112 63 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 63 Q C 2.434 178.437 176.000 0.006 0.000 0.987 63 Q CA 1.906 57.711 55.803 0.002 0.000 0.858 63 Q CB -0.990 27.723 28.738 -0.041 0.000 0.905 63 Q HN 0.732 nan 8.270 nan 0.000 0.420 64 A N 0.614 123.458 122.820 0.039 0.000 1.972 64 A HA -0.061 4.259 4.320 0.000 0.000 0.219 64 A C 2.342 179.928 177.584 0.004 0.000 1.169 64 A CA 1.708 53.779 52.037 0.058 0.000 0.635 64 A CB -0.956 18.097 19.000 0.089 0.000 0.810 64 A HN 0.453 nan 8.150 nan 0.000 0.446 65 G N -0.263 108.567 108.800 0.050 0.000 2.421 65 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 65 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 65 G C 1.801 176.642 174.900 -0.098 0.000 1.171 65 G CA 2.117 47.215 45.100 -0.003 0.000 0.775 65 G HN 0.682 nan 8.290 nan 0.000 0.543 66 T N -0.509 114.002 114.554 -0.073 0.000 2.821 66 T HA 0.168 4.518 4.350 0.000 0.000 0.267 66 T C 2.563 177.173 174.700 -0.150 0.000 1.046 66 T CA 1.792 63.839 62.100 -0.089 0.000 1.139 66 T CB -0.398 68.438 68.868 -0.053 0.000 0.871 66 T HN 0.342 nan 8.240 nan 0.000 0.454 67 A N 2.180 124.895 122.820 -0.175 0.000 1.898 67 A HA -0.013 4.307 4.320 0.000 0.000 0.216 67 A C 2.505 179.717 177.584 -0.620 0.000 1.181 67 A CA 1.415 53.324 52.037 -0.213 0.000 0.620 67 A CB -0.741 18.242 19.000 -0.028 0.000 0.819 67 A HN 0.338 nan 8.150 nan 0.000 0.442 68 R N 0.295 120.184 120.500 -1.017 0.000 2.115 68 R HA -0.194 4.146 4.340 0.000 0.000 0.239 68 R C 2.311 178.286 176.300 -0.542 0.000 1.133 68 R CA 2.252 57.585 56.100 -1.279 0.000 0.935 68 R CB -1.328 28.580 30.300 -0.653 0.000 0.853 68 R HN 0.456 nan 8.270 nan 0.000 0.433 69 A N 0.814 123.453 122.820 -0.302 0.000 1.902 69 A HA -0.112 4.208 4.320 0.000 0.000 0.217 69 A C 2.603 180.130 177.584 -0.096 0.000 1.181 69 A CA 1.455 53.405 52.037 -0.145 0.000 0.623 69 A CB -0.535 18.405 19.000 -0.099 0.000 0.818 69 A HN 0.341 nan 8.150 nan 0.000 0.443 70 L N -0.767 120.391 121.223 -0.109 0.000 1.988 70 L HA -0.145 4.195 4.340 0.000 0.000 0.207 70 L C 2.421 179.289 176.870 -0.003 0.000 1.071 70 L CA 0.770 55.584 54.840 -0.044 0.000 0.744 70 L CB -0.567 41.469 42.059 -0.039 0.000 0.893 70 L HN 0.278 nan 8.230 nan 0.000 0.433 71 L N 0.161 121.380 121.223 -0.006 0.000 2.187 71 L HA -0.238 4.102 4.340 0.000 0.000 0.213 71 L C 2.192 179.112 176.870 0.083 0.000 1.100 71 L CA 1.659 56.557 54.840 0.098 0.000 0.765 71 L CB -1.566 40.678 42.059 0.308 0.000 0.904 71 L HN 0.507 nan 8.230 nan 0.000 0.437 72 N N -0.239 118.477 118.700 0.027 0.000 2.051 72 N HA -0.200 4.540 4.740 0.000 0.000 0.192 72 N C 1.967 177.520 175.510 0.073 0.000 1.049 72 N CA 1.780 54.855 53.050 0.043 0.000 0.845 72 N CB 0.161 38.655 38.487 0.012 0.000 1.031 72 N HN 0.320 nan 8.380 nan 0.000 0.425 73 S N 0.081 115.840 115.700 0.098 0.000 2.469 73 S HA -0.122 4.348 4.470 0.000 0.000 0.238 73 S C 1.926 176.677 174.600 0.251 0.000 0.998 73 S CA 0.736 59.066 58.200 0.218 0.000 0.957 73 S CB -0.337 63.006 63.200 0.237 0.000 0.764 73 S HN 0.339 nan 8.310 nan 0.000 0.514 74 M N 0.884 120.571 119.600 0.146 0.000 2.062 74 M HA -0.030 4.450 4.480 0.000 0.000 0.259 74 M C 2.289 178.653 176.300 0.106 0.000 1.076 74 M CA 1.441 56.820 55.300 0.132 0.000 1.122 74 M CB -0.916 31.738 32.600 0.089 0.000 1.312 74 M HN 0.200 nan 8.290 nan 0.000 0.412 75 V N 1.328 121.286 119.914 0.074 0.000 2.220 75 V HA -0.368 3.752 4.120 0.000 0.000 0.250 75 V C 2.290 178.394 176.094 0.016 0.000 1.053 75 V CA 2.558 64.884 62.300 0.043 0.000 1.019 75 V CB -0.751 31.094 31.823 0.036 0.000 0.646 75 V HN 0.569 nan 8.190 nan 0.000 0.455 76 I N 0.036 120.604 120.570 -0.002 0.000 2.227 76 I HA -0.306 3.864 4.170 0.000 0.000 0.250 76 I C 2.198 178.214 176.117 -0.167 0.000 1.087 76 I CA 2.196 63.444 61.300 -0.087 0.000 1.352 76 I CB -0.722 37.214 38.000 -0.106 0.000 1.043 76 I HN 0.410 nan 8.210 nan 0.000 0.425 77 G N 0.492 109.257 108.800 -0.060 0.000 2.511 77 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 77 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 77 G C 1.458 176.361 174.900 0.005 0.000 1.218 77 G CA 1.661 46.768 45.100 0.012 0.000 0.788 77 G HN 0.486 nan 8.290 nan 0.000 0.560 78 V N -0.851 119.084 119.914 0.036 0.000 3.330 78 V HA 0.058 4.178 4.120 0.000 0.000 0.273 78 V C 1.826 177.918 176.094 -0.003 0.000 1.179 78 V CA 1.885 64.200 62.300 0.025 0.000 1.174 78 V CB -0.976 30.867 31.823 0.034 0.000 0.794 78 V HN 0.310 nan 8.190 nan 0.000 0.527 79 T N -1.070 113.463 114.554 -0.034 0.000 3.479 79 T HA 0.110 4.460 4.350 0.000 0.000 0.197 79 T C 1.584 176.242 174.700 -0.069 0.000 0.912 79 T CA 0.368 62.443 62.100 -0.042 0.000 1.281 79 T CB 0.004 68.846 68.868 -0.043 0.000 1.588 79 T HN 0.271 nan 8.240 nan 0.000 0.389 80 E N 1.043 121.176 120.200 -0.113 0.000 2.085 80 E HA 0.031 4.381 4.350 0.000 0.000 0.194 80 E C 1.096 177.599 176.600 -0.162 0.000 0.994 80 E CA 1.281 57.597 56.400 -0.139 0.000 0.801 80 E CB -0.526 29.062 29.700 -0.186 0.000 0.743 80 E HN 0.642 nan 8.360 nan 0.000 0.453 81 G N -0.337 108.323 108.800 -0.234 0.000 2.781 81 G HA2 -0.241 3.719 3.960 0.000 0.000 0.683 81 G HA3 -0.241 3.719 3.960 0.000 0.000 0.683 81 G C -0.685 174.031 174.900 -0.307 0.000 1.390 81 G CA -0.230 44.761 45.100 -0.181 0.000 0.850 81 G HN 0.126 nan 8.290 nan 0.000 0.557 82 F N 0.881 120.841 119.950 0.017 0.000 2.507 82 F HA 0.702 5.229 4.527 0.000 0.000 0.327 82 F C 1.587 177.401 175.800 0.023 0.000 1.068 82 F CA 0.242 58.253 58.000 0.019 0.000 0.965 82 F CB 1.943 40.955 39.000 0.020 0.000 1.192 82 F HN 0.940 nan 8.300 nan 0.000 0.476 83 T N -0.057 114.688 114.554 0.318 0.000 2.887 83 T HA 0.502 4.852 4.350 0.000 0.000 0.371 83 T C -0.079 174.713 174.700 0.154 0.000 1.126 83 T CA -0.010 62.200 62.100 0.184 0.000 1.043 83 T CB 0.924 69.890 68.868 0.163 0.000 1.362 83 T HN 0.788 nan 8.240 nan 0.000 0.525 84 K N -1.602 118.872 120.400 0.123 0.000 5.577 84 K HA 0.143 4.463 4.320 0.000 0.000 0.766 84 K C -1.594 175.070 176.600 0.106 0.000 0.863 84 K CA -0.829 55.524 56.287 0.109 0.000 1.065 84 K CB -0.499 32.053 32.500 0.085 0.000 2.071 84 K HN 0.775 nan 8.250 nan 0.000 1.042 85 K N 0.764 121.209 120.400 0.074 0.000 4.754 85 K HA -0.078 4.242 4.320 0.000 0.000 0.933 85 K C -1.545 175.081 176.600 0.043 0.000 1.744 85 K CA 0.346 56.668 56.287 0.059 0.000 1.399 85 K CB -1.002 31.539 32.500 0.068 0.000 2.862 85 K HN 0.381 nan 8.250 nan 0.000 0.194 86 L N 2.534 123.750 121.223 -0.011 0.000 2.341 86 L HA 0.555 4.895 4.340 0.000 0.000 0.267 86 L C -0.010 176.845 176.870 -0.025 0.000 1.009 86 L CA -0.378 54.422 54.840 -0.067 0.000 0.819 86 L CB 1.658 43.628 42.059 -0.150 0.000 1.323 86 L HN 0.516 nan 8.230 nan 0.000 0.425 87 Q N 1.458 121.248 119.800 -0.017 0.000 2.305 87 Q HA 0.749 5.090 4.340 0.000 0.000 0.271 87 Q C -1.481 174.529 176.000 0.017 0.000 1.046 87 Q CA -0.790 55.017 55.803 0.007 0.000 0.798 87 Q CB 2.035 30.786 28.738 0.022 0.000 1.286 87 Q HN 0.483 nan 8.270 nan 0.000 0.435 88 L N 1.688 122.931 121.223 0.033 0.000 2.395 88 L HA 0.670 5.010 4.340 0.000 0.000 0.269 88 L C -0.392 176.549 176.870 0.119 0.000 1.133 88 L CA -1.136 53.754 54.840 0.083 0.000 0.812 88 L CB 0.914 43.023 42.059 0.084 0.000 1.125 88 L HN 0.460 nan 8.230 nan 0.000 0.452 89 V N 0.940 120.966 119.914 0.187 0.000 2.612 89 V HA 0.872 4.992 4.120 0.000 0.000 0.301 89 V C 0.040 176.096 176.094 -0.065 0.000 1.059 89 V CA -0.332 62.011 62.300 0.070 0.000 0.886 89 V CB 1.600 33.445 31.823 0.037 0.000 1.007 89 V HN 1.052 nan 8.190 nan 0.000 0.426 90 G N 2.640 111.293 108.800 -0.244 0.000 2.435 90 G HA2 0.281 4.241 3.960 0.000 0.000 0.603 90 G HA3 0.281 4.241 3.960 0.000 0.000 0.603 90 G C -0.831 173.731 174.900 -0.562 0.000 1.496 90 G CA -0.270 44.509 45.100 -0.536 0.000 0.896 90 G HN 1.580 nan 8.290 nan 0.000 0.657 91 V N 2.204 121.896 119.914 -0.370 0.000 2.800 91 V HA 0.316 4.436 4.120 0.000 0.000 0.299 91 V C 1.659 177.624 176.094 -0.215 0.000 1.151 91 V CA 2.500 64.660 62.300 -0.234 0.000 1.297 91 V CB 0.304 32.025 31.823 -0.169 0.000 0.835 91 V HN 2.924 nan 8.190 nan 0.000 0.484 92 G N 4.940 113.696 108.800 -0.074 0.000 2.350 92 G HA2 -0.321 3.639 3.960 0.000 0.000 0.298 92 G HA3 -0.321 3.639 3.960 0.000 0.000 0.298 92 G C 0.158 175.168 174.900 0.184 0.000 1.037 92 G CA 0.991 46.106 45.100 0.024 0.000 1.074 92 G HN 1.032 nan 8.290 nan 0.000 0.511 93 Y N -0.365 119.900 120.300 -0.059 0.000 2.314 93 Y HA 0.190 4.740 4.550 0.000 0.000 0.294 93 Y C 1.873 177.737 175.900 -0.060 0.000 1.139 93 Y CA 0.047 58.103 58.100 -0.072 0.000 1.162 93 Y CB 0.269 38.686 38.460 -0.072 0.000 1.121 93 Y HN 0.474 nan 8.280 nan 0.000 0.529 94 R N 1.455 122.021 120.500 0.110 0.000 1.560 94 R HA -0.209 4.131 4.340 0.000 0.000 0.370 94 R C -1.376 174.920 176.300 -0.007 0.000 1.301 94 R CA 0.396 56.518 56.100 0.037 0.000 1.302 94 R CB -0.550 29.768 30.300 0.029 0.000 3.629 94 R HN 0.370 nan 8.270 nan 0.000 0.474 95 A N 3.270 126.084 122.820 -0.010 0.000 2.312 95 A HA 0.909 5.229 4.320 0.000 0.000 0.310 95 A C 0.107 177.685 177.584 -0.010 0.000 1.139 95 A CA 0.189 52.211 52.037 -0.025 0.000 0.886 95 A CB 1.756 20.739 19.000 -0.028 0.000 1.350 95 A HN 1.083 nan 8.150 nan 0.000 0.479 96 A N -1.915 120.900 122.820 -0.009 0.000 1.808 96 A HA 0.590 4.910 4.320 0.000 0.000 0.190 96 A C 0.144 177.732 177.584 0.006 0.000 1.822 96 A CA 0.845 52.882 52.037 -0.001 0.000 1.090 96 A CB -0.433 18.564 19.000 -0.004 0.000 1.004 96 A HN 1.992 nan 8.150 nan 0.000 0.602 97 V N 0.809 120.729 119.914 0.009 0.000 3.418 97 V HA -0.138 3.982 4.120 0.000 0.000 0.479 97 V C -0.644 175.457 176.094 0.012 0.000 0.682 97 V CA 1.304 63.614 62.300 0.016 0.000 2.011 97 V CB -1.446 30.388 31.823 0.020 0.000 2.457 97 V HN 0.661 nan 8.190 nan 0.000 0.501 98 K N 3.645 124.051 120.400 0.010 0.000 3.084 98 K HA 0.587 4.907 4.320 0.000 0.000 0.172 98 K C 0.786 177.390 176.600 0.006 0.000 1.078 98 K CA 0.171 56.462 56.287 0.007 0.000 0.875 98 K CB 1.390 33.893 32.500 0.005 0.000 1.064 98 K HN 1.336 nan 8.250 nan 0.000 0.597 99 G N 2.317 111.122 108.800 0.008 0.000 2.979 99 G HA2 -0.297 3.663 3.960 0.000 0.000 0.238 99 G HA3 -0.297 3.663 3.960 0.000 0.000 0.238 99 G C -0.082 174.824 174.900 0.009 0.000 1.805 99 G CA 0.101 45.206 45.100 0.007 0.000 1.389 99 G HN 0.524 nan 8.290 nan 0.000 0.517 100 N N -0.049 118.654 118.700 0.005 0.000 2.299 100 N HA 0.447 5.187 4.740 0.000 0.000 0.246 100 N C -0.325 175.185 175.510 0.001 0.000 1.254 100 N CA 0.713 53.767 53.050 0.005 0.000 0.879 100 N CB 1.336 39.822 38.487 -0.001 0.000 1.214 100 N HN 1.169 nan 8.380 nan 0.000 0.510 101 V N -0.511 119.406 119.914 0.005 0.000 2.482 101 V HA 0.513 4.633 4.120 0.000 0.000 0.295 101 V C 0.009 176.119 176.094 0.026 0.000 1.026 101 V CA -1.047 61.257 62.300 0.006 0.000 0.856 101 V CB 1.295 33.114 31.823 -0.007 0.000 1.001 101 V HN 0.082 nan 8.190 nan 0.000 0.424 102 I N 4.473 125.079 120.570 0.059 0.000 2.363 102 I HA 0.202 4.372 4.170 0.000 0.000 0.292 102 I C 0.604 176.738 176.117 0.029 0.000 1.075 102 I CA 0.182 61.516 61.300 0.055 0.000 1.333 102 I CB 0.399 38.452 38.000 0.088 0.000 1.415 102 I HN 0.745 nan 8.210 nan 0.000 0.502 103 N N 8.269 126.971 118.700 0.002 0.000 2.458 103 N HA 0.326 5.066 4.740 0.000 0.000 0.270 103 N C -1.263 174.217 175.510 -0.049 0.000 1.102 103 N CA -0.145 52.892 53.050 -0.022 0.000 0.967 103 N CB 0.980 39.459 38.487 -0.013 0.000 1.078 103 N HN 0.493 nan 8.380 nan 0.000 0.471 104 L N 1.756 122.919 121.223 -0.099 0.000 2.362 104 L HA 0.258 4.598 4.340 0.000 0.000 0.275 104 L C 0.167 176.941 176.870 -0.160 0.000 0.998 104 L CA -0.619 54.135 54.840 -0.144 0.000 0.820 104 L CB 1.967 43.892 42.059 -0.225 0.000 1.270 104 L HN 0.404 nan 8.230 nan 0.000 0.415 105 S N 3.893 119.502 115.700 -0.152 0.000 2.474 105 S HA 0.569 5.040 4.470 0.000 0.000 0.320 105 S C -0.169 174.240 174.600 -0.317 0.000 1.067 105 S CA -0.418 57.688 58.200 -0.157 0.000 1.127 105 S CB 0.061 63.221 63.200 -0.066 0.000 0.971 105 S HN 0.526 nan 8.310 nan 0.000 0.472 106 L N 4.379 125.336 121.223 -0.444 0.000 3.096 106 L HA 0.408 4.748 4.340 0.000 0.000 0.272 106 L C 1.275 177.587 176.870 -0.930 0.000 1.311 106 L CA -0.381 53.906 54.840 -0.923 0.000 0.943 106 L CB 0.460 42.053 42.059 -0.777 0.000 1.348 106 L HN 0.877 nan 8.230 nan 0.000 0.562 107 G N -0.438 108.135 108.800 -0.379 0.000 2.179 107 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 107 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 107 G C 0.083 174.796 174.900 -0.311 0.000 1.010 107 G CA 0.227 45.207 45.100 -0.199 0.000 0.736 107 G HN 0.342 nan 8.290 nan 0.000 0.513 108 F N -0.391 119.493 119.950 -0.110 0.000 2.461 108 F HA 0.549 5.076 4.527 0.000 0.000 0.332 108 F C 1.531 177.265 175.800 -0.110 0.000 1.073 108 F CA -0.702 57.208 58.000 -0.150 0.000 1.017 108 F CB 1.395 40.187 39.000 -0.347 0.000 1.301 108 F HN -0.071 nan 8.300 nan 0.000 0.492 109 S N -0.062 115.781 115.700 0.238 0.000 2.967 109 S HA 0.118 4.588 4.470 0.000 0.000 0.254 109 S C -1.246 173.568 174.600 0.356 0.000 1.089 109 S CA 0.047 58.401 58.200 0.257 0.000 1.183 109 S CB -1.557 61.802 63.200 0.265 0.000 0.848 109 S HN 0.711 nan 8.310 nan 0.000 0.477 110 H N -3.562 115.562 119.070 0.089 0.000 2.848 110 H HA 0.254 4.810 4.556 0.000 0.000 0.245 110 H C -3.690 171.667 175.328 0.048 0.000 1.295 110 H CA -1.493 54.583 56.048 0.047 0.000 1.575 110 H CB -0.825 28.948 29.762 0.019 0.000 1.812 110 H HN -0.092 nan 8.280 nan 0.000 0.467 111 P HA 0.050 nan 4.420 nan 0.000 0.271 111 P C 1.080 178.366 177.300 -0.024 0.000 1.233 111 P CA 0.109 63.188 63.100 -0.034 0.000 0.789 111 P CB 0.926 32.629 31.700 0.005 0.000 0.951 112 V N -2.635 117.210 119.914 -0.115 0.000 2.521 112 V HA 0.136 4.256 4.120 0.000 0.000 0.239 112 V C -0.135 175.925 176.094 -0.057 0.000 1.053 112 V CA 0.553 62.768 62.300 -0.142 0.000 1.073 112 V CB -1.224 30.323 31.823 -0.461 0.000 0.746 112 V HN 0.479 nan 8.190 nan 0.000 0.476 113 D N 1.198 121.557 120.400 -0.068 0.000 4.465 113 D HA -0.164 4.476 4.640 0.000 0.000 0.244 113 D C -0.352 175.979 176.300 0.051 0.000 1.062 113 D CA 0.855 54.852 54.000 -0.006 0.000 1.227 113 D CB -1.082 39.721 40.800 0.006 0.000 0.829 113 D HN 0.851 nan 8.370 nan 0.000 0.402 114 H N 2.264 121.324 119.070 -0.016 0.000 2.479 114 H HA 0.334 4.890 4.556 0.000 0.000 0.335 114 H C 0.078 175.435 175.328 0.047 0.000 1.142 114 H CA -0.359 55.729 56.048 0.066 0.000 1.234 114 H CB 1.379 31.244 29.762 0.172 0.000 1.503 114 H HN 0.205 nan 8.280 nan 0.000 0.510 115 Q N 5.002 124.467 119.800 -0.558 0.000 2.700 115 Q HA 0.157 4.497 4.340 0.000 0.000 0.249 115 Q C -0.842 174.994 176.000 -0.274 0.000 1.033 115 Q CA -1.154 54.476 55.803 -0.288 0.000 0.804 115 Q CB 0.275 28.893 28.738 -0.199 0.000 1.164 115 Q HN 0.341 nan 8.270 nan 0.000 0.500 116 L N 3.855 125.016 121.223 -0.102 0.000 2.837 116 L HA -0.059 4.281 4.340 0.000 0.000 0.300 116 L C -1.540 175.312 176.870 -0.029 0.000 1.211 116 L CA 0.686 55.523 54.840 -0.005 0.000 0.890 116 L CB -0.759 41.323 42.059 0.038 0.000 1.200 116 L HN 0.455 nan 8.230 nan 0.000 0.492 117 P HA 0.128 nan 4.420 nan 0.000 0.288 117 P C 0.340 177.643 177.300 0.006 0.000 1.291 117 P CA -0.050 63.048 63.100 -0.005 0.000 0.766 117 P CB 0.405 32.112 31.700 0.012 0.000 1.242 118 A N 0.636 123.460 122.820 0.006 0.000 2.976 118 A HA -0.163 4.157 4.320 0.000 0.000 0.193 118 A C 2.305 179.900 177.584 0.018 0.000 0.951 118 A CA 2.410 54.453 52.037 0.010 0.000 1.086 118 A CB -2.213 16.793 19.000 0.010 0.000 0.750 118 A HN 0.631 nan 8.150 nan 0.000 0.557 119 G N -1.524 107.290 108.800 0.023 0.000 2.564 119 G HA2 0.053 4.013 3.960 0.000 0.000 0.217 119 G HA3 0.053 4.013 3.960 0.000 0.000 0.217 119 G C 0.633 175.556 174.900 0.039 0.000 1.120 119 G CA 0.789 45.908 45.100 0.031 0.000 0.752 119 G HN 0.455 nan 8.290 nan 0.000 0.558 120 I N 1.287 121.879 120.570 0.037 0.000 2.488 120 I HA 0.529 4.699 4.170 0.000 0.000 0.299 120 I C -0.107 176.036 176.117 0.043 0.000 0.984 120 I CA -0.072 61.255 61.300 0.045 0.000 1.250 120 I CB 1.689 39.716 38.000 0.046 0.000 1.389 120 I HN 0.076 nan 8.210 nan 0.000 0.488 121 T N 4.177 118.760 114.554 0.048 0.000 2.923 121 T HA 0.849 5.199 4.350 0.000 0.000 0.311 121 T C -1.089 173.638 174.700 0.045 0.000 1.183 121 T CA -0.606 61.519 62.100 0.042 0.000 1.020 121 T CB 1.739 70.629 68.868 0.036 0.000 1.165 121 T HN 0.842 nan 8.240 nan 0.000 0.482 122 A N 1.868 124.713 122.820 0.042 0.000 2.469 122 A HA 0.952 5.272 4.320 0.000 0.000 0.299 122 A C -0.974 176.630 177.584 0.033 0.000 1.098 122 A CA -0.654 51.408 52.037 0.041 0.000 0.737 122 A CB 1.990 21.019 19.000 0.048 0.000 1.312 122 A HN 0.807 nan 8.150 nan 0.000 0.414 123 E N -0.268 119.949 120.200 0.030 0.000 2.352 123 E HA 0.424 4.774 4.350 0.000 0.000 0.280 123 E C -1.811 174.802 176.600 0.022 0.000 0.930 123 E CA -0.405 56.010 56.400 0.024 0.000 0.765 123 E CB 1.839 31.552 29.700 0.022 0.000 1.219 123 E HN 0.654 nan 8.360 nan 0.000 0.434 124 C N 5.408 124.719 119.300 0.018 0.000 2.223 124 C HA 0.336 4.796 4.460 0.000 0.000 0.324 124 C C -0.819 174.179 174.990 0.014 0.000 1.196 124 C CA -1.124 57.903 59.018 0.015 0.000 1.628 124 C CB 0.377 28.125 27.740 0.012 0.000 2.229 124 C HN 0.528 nan 8.230 nan 0.000 0.486 125 P HA -0.067 nan 4.420 nan 0.000 0.217 125 P C 0.470 177.777 177.300 0.012 0.000 1.150 125 P CA 1.504 64.612 63.100 0.014 0.000 0.832 125 P CB 0.222 31.931 31.700 0.016 0.000 0.787 126 T N -1.017 113.544 114.554 0.013 0.000 2.807 126 T HA 0.247 4.597 4.350 0.000 0.000 0.277 126 T C 1.096 175.803 174.700 0.011 0.000 1.006 126 T CA -0.638 61.469 62.100 0.012 0.000 1.006 126 T CB 1.156 70.031 68.868 0.013 0.000 1.274 126 T HN -0.115 nan 8.240 nan 0.000 0.569 127 Q N 0.811 120.618 119.800 0.012 0.000 2.311 127 Q HA -0.002 4.338 4.340 0.000 0.000 0.203 127 Q C 1.715 177.724 176.000 0.015 0.000 0.954 127 Q CA 1.192 57.002 55.803 0.012 0.000 0.885 127 Q CB -0.184 28.561 28.738 0.012 0.000 0.963 127 Q HN 0.874 nan 8.270 nan 0.000 0.471 128 T N -2.856 111.708 114.554 0.018 0.000 3.134 128 T HA 0.322 4.672 4.350 0.000 0.000 0.260 128 T C 0.206 174.917 174.700 0.019 0.000 1.027 128 T CA -0.246 61.869 62.100 0.025 0.000 0.913 128 T CB 0.458 69.344 68.868 0.031 0.000 1.046 128 T HN -0.041 nan 8.240 nan 0.000 0.553 129 E N 1.072 121.280 120.200 0.014 0.000 2.246 129 E HA 0.534 4.884 4.350 0.000 0.000 0.266 129 E C -1.134 175.472 176.600 0.011 0.000 0.880 129 E CA -0.680 55.728 56.400 0.013 0.000 0.762 129 E CB 2.168 31.878 29.700 0.017 0.000 1.180 129 E HN 0.383 nan 8.360 nan 0.000 0.416 130 I N 3.171 123.745 120.570 0.006 0.000 2.404 130 I HA 0.375 4.545 4.170 0.000 0.000 0.293 130 I C -0.284 175.843 176.117 0.017 0.000 0.992 130 I CA -1.166 60.140 61.300 0.010 0.000 1.149 130 I CB 1.724 39.725 38.000 0.001 0.000 1.315 130 I HN 0.214 nan 8.210 nan 0.000 0.446 131 V N 6.721 126.650 119.914 0.026 0.000 2.531 131 V HA 0.657 4.777 4.120 0.000 0.000 0.301 131 V C -0.890 175.229 176.094 0.042 0.000 1.034 131 V CA -0.629 61.692 62.300 0.036 0.000 0.865 131 V CB 1.732 33.577 31.823 0.037 0.000 0.995 131 V HN 0.637 nan 8.190 nan 0.000 0.424 132 L N 2.883 124.137 121.223 0.051 0.000 2.366 132 L HA 0.666 5.006 4.340 0.000 0.000 0.266 132 L C 0.066 176.980 176.870 0.072 0.000 1.010 132 L CA -0.787 54.087 54.840 0.057 0.000 0.879 132 L CB 1.035 43.127 42.059 0.055 0.000 1.228 132 L HN 0.511 nan 8.230 nan 0.000 0.439 133 K N 2.108 122.551 120.400 0.072 0.000 2.202 133 K HA 0.780 5.100 4.320 0.000 0.000 0.264 133 K C 0.270 176.929 176.600 0.099 0.000 1.010 133 K CA -0.155 56.186 56.287 0.091 0.000 0.940 133 K CB 1.877 34.418 32.500 0.070 0.000 0.983 133 K HN 0.872 nan 8.250 nan 0.000 0.475 134 G N -0.766 108.120 108.800 0.144 0.000 2.600 134 G HA2 0.470 4.430 3.960 0.000 0.000 0.293 134 G HA3 0.470 4.430 3.960 0.000 0.000 0.293 134 G C -0.521 174.516 174.900 0.228 0.000 1.408 134 G CA -0.092 45.093 45.100 0.142 0.000 0.782 134 G HN 0.488 nan 8.290 nan 0.000 0.482 135 A N -1.088 121.847 122.820 0.192 0.000 1.984 135 A HA 0.391 4.711 4.320 0.000 0.000 0.203 135 A C 0.780 178.527 177.584 0.272 0.000 1.292 135 A CA 0.880 53.072 52.037 0.257 0.000 0.782 135 A CB 0.017 19.101 19.000 0.141 0.000 0.924 135 A HN 0.496 nan 8.150 nan 0.000 0.475 136 D N 0.748 121.209 120.400 0.102 0.000 2.359 136 D HA 0.081 4.721 4.640 0.000 0.000 0.250 136 D C 0.841 177.033 176.300 -0.180 0.000 1.264 136 D CA 0.058 54.056 54.000 -0.002 0.000 0.911 136 D CB 0.844 41.641 40.800 -0.004 0.000 1.056 136 D HN 0.346 nan 8.370 nan 0.000 0.499 137 K N 2.996 123.131 120.400 -0.441 0.000 2.211 137 K HA -0.137 4.183 4.320 0.000 0.000 0.203 137 K C 1.514 177.877 176.600 -0.395 0.000 1.050 137 K CA 0.630 56.406 56.287 -0.853 0.000 0.945 137 K CB 0.220 31.907 32.500 -1.356 0.000 0.732 137 K HN 0.423 nan 8.250 nan 0.000 0.451 138 Q N 0.738 120.401 119.800 -0.228 0.000 2.436 138 Q HA -0.067 4.273 4.340 0.000 0.000 0.209 138 Q C 1.373 177.315 176.000 -0.097 0.000 0.965 138 Q CA 0.756 56.479 55.803 -0.134 0.000 0.910 138 Q CB 0.449 29.136 28.738 -0.086 0.000 0.980 138 Q HN 0.208 nan 8.270 nan 0.000 0.491 139 V N 0.232 120.086 119.914 -0.100 0.000 2.743 139 V HA -0.139 3.981 4.120 0.000 0.000 0.237 139 V C 2.102 178.173 176.094 -0.039 0.000 1.113 139 V CA 0.970 63.240 62.300 -0.050 0.000 1.141 139 V CB -0.273 31.535 31.823 -0.026 0.000 0.873 139 V HN 0.377 nan 8.190 nan 0.000 0.486 140 I N 1.355 121.891 120.570 -0.056 0.000 2.381 140 I HA -0.142 4.028 4.170 0.000 0.000 0.255 140 I C 2.230 178.335 176.117 -0.020 0.000 1.140 140 I CA 2.177 63.464 61.300 -0.023 0.000 1.404 140 I CB -1.669 36.318 38.000 -0.022 0.000 1.075 140 I HN 0.180 nan 8.210 nan 0.000 0.433 141 G N -0.031 108.733 108.800 -0.061 0.000 2.453 141 G HA2 -0.311 3.649 3.960 0.000 0.000 0.215 141 G HA3 -0.311 3.649 3.960 0.000 0.000 0.215 141 G C 1.576 176.476 174.900 -0.000 0.000 1.201 141 G CA 1.099 46.180 45.100 -0.031 0.000 0.784 141 G HN 0.463 nan 8.290 nan 0.000 0.545 142 Q N 0.077 119.868 119.800 -0.015 0.000 2.045 142 Q HA -0.102 4.239 4.340 0.000 0.000 0.206 142 Q C 2.731 178.728 176.000 -0.006 0.000 0.991 142 Q CA 1.887 57.685 55.803 -0.008 0.000 0.851 142 Q CB -0.753 27.981 28.738 -0.006 0.000 0.911 142 Q HN 0.250 nan 8.270 nan 0.000 0.418 143 V N 0.647 120.568 119.914 0.012 0.000 2.282 143 V HA -0.354 3.766 4.120 0.000 0.000 0.249 143 V C 2.263 178.335 176.094 -0.036 0.000 1.057 143 V CA 2.009 64.323 62.300 0.024 0.000 1.032 143 V CB -1.369 30.495 31.823 0.068 0.000 0.645 143 V HN 0.562 nan 8.190 nan 0.000 0.447 144 A N -0.097 122.713 122.820 -0.016 0.000 1.892 144 A HA -0.223 4.097 4.320 0.000 0.000 0.218 144 A C 2.475 179.991 177.584 -0.112 0.000 1.188 144 A CA 2.556 54.558 52.037 -0.058 0.000 0.631 144 A CB -1.048 17.974 19.000 0.037 0.000 0.822 144 A HN 0.646 nan 8.150 nan 0.000 0.447 145 A N 0.159 122.962 122.820 -0.029 0.000 1.884 145 A HA -0.303 4.017 4.320 0.000 0.000 0.219 145 A C 1.790 179.284 177.584 -0.149 0.000 1.197 145 A CA 2.264 54.279 52.037 -0.038 0.000 0.637 145 A CB -0.865 18.130 19.000 -0.008 0.000 0.827 145 A HN 0.536 nan 8.150 nan 0.000 0.450 146 D N 0.141 120.425 120.400 -0.193 0.000 2.088 146 D HA -0.167 4.473 4.640 0.000 0.000 0.191 146 D C 2.058 178.051 176.300 -0.511 0.000 0.992 146 D CA 1.443 55.229 54.000 -0.357 0.000 0.831 146 D CB -0.732 39.864 40.800 -0.339 0.000 0.973 146 D HN 0.440 nan 8.370 nan 0.000 0.447 147 L N 0.360 121.356 121.223 -0.379 0.000 1.991 147 L HA -0.282 4.058 4.340 0.000 0.000 0.221 147 L C 2.733 179.537 176.870 -0.110 0.000 1.079 147 L CA 1.625 56.374 54.840 -0.152 0.000 0.778 147 L CB -0.614 41.383 42.059 -0.103 0.000 0.893 147 L HN 0.061 nan 8.230 nan 0.000 0.437 148 R N -0.239 120.146 120.500 -0.192 0.000 2.115 148 R HA -0.255 4.085 4.340 0.000 0.000 0.239 148 R C 2.389 178.617 176.300 -0.120 0.000 1.133 148 R CA 1.870 57.870 56.100 -0.165 0.000 0.935 148 R CB -0.500 29.671 30.300 -0.214 0.000 0.853 148 R HN 0.444 nan 8.270 nan 0.000 0.433 149 A N 0.365 123.064 122.820 -0.202 0.000 1.944 149 A HA -0.292 4.028 4.320 0.000 0.000 0.222 149 A C 1.992 179.502 177.584 -0.123 0.000 1.237 149 A CA 2.079 53.996 52.037 -0.200 0.000 0.668 149 A CB -1.308 17.503 19.000 -0.314 0.000 0.830 149 A HN 0.609 nan 8.150 nan 0.000 0.471 150 Y N -1.879 118.407 120.300 -0.023 0.000 2.132 150 Y HA -0.172 4.378 4.550 0.000 0.000 0.280 150 Y C 1.650 177.621 175.900 0.118 0.000 1.193 150 Y CA 1.664 59.794 58.100 0.050 0.000 1.157 150 Y CB -0.011 38.463 38.460 0.023 0.000 0.966 150 Y HN 0.314 nan 8.280 nan 0.000 0.511 151 R N 0.261 120.863 120.500 0.171 0.000 2.984 151 R HA 0.221 4.561 4.340 0.000 0.000 0.252 151 R C -1.393 174.943 176.300 0.061 0.000 1.842 151 R CA -0.261 55.899 56.100 0.100 0.000 1.389 151 R CB 0.291 30.586 30.300 -0.009 0.000 1.454 151 R HN -0.035 nan 8.270 nan 0.000 0.578 152 R N 3.048 123.583 120.500 0.058 0.000 2.522 152 R HA 0.134 4.474 4.340 0.000 0.000 0.284 152 R C -1.985 174.351 176.300 0.060 0.000 1.032 152 R CA -1.450 54.677 56.100 0.046 0.000 1.049 152 R CB 0.346 30.671 30.300 0.042 0.000 0.956 152 R HN 0.313 nan 8.270 nan 0.000 0.422 153 P HA -0.131 nan 4.420 nan 0.000 0.247 153 P C -0.688 176.645 177.300 0.055 0.000 1.141 153 P CA 0.496 63.631 63.100 0.060 0.000 0.858 153 P CB 0.030 31.763 31.700 0.055 0.000 0.804 154 E N 6.489 126.732 120.200 0.071 0.000 2.392 154 E HA 0.064 4.414 4.350 0.000 0.000 0.264 154 E C -1.819 174.811 176.600 0.050 0.000 1.024 154 E CA -1.717 54.732 56.400 0.082 0.000 0.903 154 E CB -0.183 29.593 29.700 0.125 0.000 0.963 154 E HN 0.325 nan 8.360 nan 0.000 0.432 155 P HA -0.014 nan 4.420 nan 0.000 0.255 155 P C -0.331 176.802 177.300 -0.277 0.000 1.301 155 P CA 0.567 63.568 63.100 -0.165 0.000 0.817 155 P CB -0.039 31.492 31.700 -0.282 0.000 1.259 156 Y N -0.098 120.206 120.300 0.006 0.000 2.444 156 Y HA 0.303 4.853 4.550 0.000 0.000 0.252 156 Y C 2.094 177.991 175.900 -0.005 0.000 1.091 156 Y CA 0.432 58.533 58.100 0.001 0.000 1.276 156 Y CB 0.798 39.258 38.460 -0.000 0.000 1.170 156 Y HN -0.176 nan 8.280 nan 0.000 0.517 157 K N -1.645 118.824 120.400 0.116 0.000 2.618 157 K HA 0.253 4.573 4.320 0.000 0.000 0.205 157 K C 0.944 177.560 176.600 0.027 0.000 1.445 157 K CA 0.553 56.875 56.287 0.058 0.000 1.034 157 K CB 1.533 34.058 32.500 0.042 0.000 1.209 157 K HN 0.132 nan 8.250 nan 0.000 0.627 158 G N 2.232 111.050 108.800 0.031 0.000 2.179 158 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 158 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 158 G C 0.009 174.928 174.900 0.033 0.000 0.977 158 G CA 0.432 45.547 45.100 0.025 0.000 0.641 158 G HN 0.182 nan 8.290 nan 0.000 0.533 159 K N 0.888 121.306 120.400 0.029 0.000 2.436 159 K HA 0.469 4.789 4.320 0.000 0.000 0.275 159 K C 0.937 177.604 176.600 0.110 0.000 0.999 159 K CA 1.277 57.580 56.287 0.026 0.000 0.980 159 K CB 0.134 32.621 32.500 -0.021 0.000 0.919 159 K HN 1.496 nan 8.250 nan 0.000 0.484 160 G N 0.732 109.659 108.800 0.212 0.000 2.331 160 G HA2 -0.122 3.838 3.960 0.000 0.000 0.402 160 G HA3 -0.122 3.838 3.960 0.000 0.000 0.402 160 G C -1.292 173.681 174.900 0.121 0.000 1.275 160 G CA -0.822 44.403 45.100 0.208 0.000 1.003 160 G HN 0.484 nan 8.290 nan 0.000 0.500 161 V N 1.229 121.164 119.914 0.036 0.000 2.649 161 V HA 0.652 4.772 4.120 0.000 0.000 0.292 161 V C 1.006 177.069 176.094 -0.052 0.000 1.055 161 V CA 0.268 62.554 62.300 -0.024 0.000 1.023 161 V CB 1.278 33.063 31.823 -0.064 0.000 0.992 161 V HN 0.846 nan 8.190 nan 0.000 0.480 162 R N 1.713 122.163 120.500 -0.083 0.000 3.212 162 R HA 0.521 4.861 4.340 0.000 0.000 0.240 162 R C -0.590 175.605 176.300 -0.174 0.000 1.470 162 R CA -0.541 55.524 56.100 -0.058 0.000 1.041 162 R CB 1.188 31.511 30.300 0.038 0.000 1.494 162 R HN 0.594 nan 8.270 nan 0.000 0.502 163 Y N -1.756 118.553 120.300 0.014 0.000 3.224 163 Y HA 0.414 4.964 4.550 0.000 0.000 0.184 163 Y C 0.847 176.755 175.900 0.014 0.000 0.891 163 Y CA 0.808 58.915 58.100 0.012 0.000 1.736 163 Y CB 0.557 39.021 38.460 0.006 0.000 1.411 163 Y HN 0.697 nan 8.280 nan 0.000 0.402 164 A N -1.111 121.835 122.820 0.211 0.000 3.256 164 A HA -0.088 4.232 4.320 0.000 0.000 0.199 164 A C -0.050 177.583 177.584 0.082 0.000 1.504 164 A CA 0.419 52.524 52.037 0.114 0.000 2.066 164 A CB -1.462 17.598 19.000 0.101 0.000 0.453 164 A HN 0.304 nan 8.150 nan 0.000 0.535 165 D N 2.349 122.795 120.400 0.078 0.000 2.663 165 D HA 0.303 4.943 4.640 0.000 0.000 0.243 165 D C 0.412 176.709 176.300 -0.005 0.000 1.218 165 D CA 0.834 54.827 54.000 -0.012 0.000 0.846 165 D CB -0.213 40.514 40.800 -0.121 0.000 1.014 165 D HN 0.861 nan 8.370 nan 0.000 0.476 166 E N -0.522 119.714 120.200 0.061 0.000 2.318 166 E HA 0.264 4.614 4.350 0.000 0.000 0.265 166 E C 0.929 177.548 176.600 0.032 0.000 1.069 166 E CA -0.850 55.595 56.400 0.074 0.000 0.893 166 E CB 1.398 31.157 29.700 0.099 0.000 1.076 166 E HN -0.059 nan 8.360 nan 0.000 0.414 167 V N -0.772 119.159 119.914 0.028 0.000 3.103 167 V HA 0.164 4.284 4.120 0.000 0.000 0.229 167 V C 0.604 176.705 176.094 0.012 0.000 1.304 167 V CA 0.040 62.346 62.300 0.011 0.000 1.298 167 V CB -0.554 31.267 31.823 -0.003 0.000 1.093 167 V HN 1.096 nan 8.190 nan 0.000 0.489 168 V N 0.507 120.432 119.914 0.017 0.000 5.695 168 V HA -0.302 3.818 4.120 0.000 0.000 0.267 168 V C 1.249 177.338 176.094 -0.009 0.000 0.705 168 V CA 1.451 63.757 62.300 0.009 0.000 0.971 168 V CB -2.499 29.336 31.823 0.020 0.000 1.119 168 V HN 0.780 nan 8.190 nan 0.000 0.429 169 R N 2.873 123.360 120.500 -0.023 0.000 2.096 169 R HA 0.093 4.433 4.340 0.000 0.000 0.235 169 R C 1.324 177.597 176.300 -0.045 0.000 1.127 169 R CA 1.165 57.245 56.100 -0.034 0.000 0.968 169 R CB -0.391 29.883 30.300 -0.043 0.000 0.861 169 R HN 1.866 nan 8.270 nan 0.000 0.440 170 T N -0.503 114.012 114.554 -0.064 0.000 0.541 170 T HA -0.233 4.117 4.350 0.000 0.000 0.774 170 T C -0.455 174.188 174.700 -0.094 0.000 0.992 170 T CA 0.620 62.673 62.100 -0.078 0.000 4.077 170 T CB -0.040 68.810 68.868 -0.029 0.000 2.303 170 T HN 0.248 nan 8.240 nan 0.000 0.398 171 K N 1.430 121.752 120.400 -0.129 0.000 2.555 171 K HA 0.568 4.888 4.320 0.000 0.000 0.279 171 K C -0.971 175.643 176.600 0.023 0.000 0.986 171 K CA -0.805 55.425 56.287 -0.095 0.000 0.880 171 K CB 1.807 34.200 32.500 -0.178 0.000 1.474 171 K HN 0.773 nan 8.250 nan 0.000 0.433 172 E N 1.084 121.320 120.200 0.060 0.000 2.313 172 E HA 0.429 4.779 4.350 0.000 0.000 0.272 172 E C -0.326 176.390 176.600 0.193 0.000 1.038 172 E CA -0.554 55.915 56.400 0.116 0.000 0.863 172 E CB 1.208 30.945 29.700 0.062 0.000 1.060 172 E HN 0.684 nan 8.360 nan 0.000 0.402 173 A N 2.698 125.636 122.820 0.198 0.000 2.429 173 A HA 0.150 4.470 4.320 0.000 0.000 0.242 173 A C 0.270 177.915 177.584 0.102 0.000 1.088 173 A CA -0.460 51.676 52.037 0.164 0.000 0.784 173 A CB -0.001 19.004 19.000 0.007 0.000 1.038 173 A HN 0.574 nan 8.150 nan 0.000 0.501 174 K N 0.522 120.969 120.400 0.080 0.000 2.339 174 K HA 0.071 4.391 4.320 0.000 0.000 0.260 174 K C -0.650 175.968 176.600 0.030 0.000 0.989 174 K CA 0.286 56.604 56.287 0.051 0.000 0.888 174 K CB 0.049 32.571 32.500 0.037 0.000 0.983 174 K HN 0.308 nan 8.250 nan 0.000 0.515 175 K N 2.458 122.872 120.400 0.023 0.000 2.262 175 K HA 0.075 4.395 4.320 0.000 0.000 0.288 175 K C -0.204 176.401 176.600 0.009 0.000 1.090 175 K CA 0.186 56.483 56.287 0.015 0.000 0.918 175 K CB 0.013 32.521 32.500 0.014 0.000 1.139 175 K HN 0.730 nan 8.250 nan 0.000 0.462 176 K N 0.000 120.403 120.400 0.005 0.000 2.780 176 K HA 0.000 4.320 4.320 0.000 0.000 0.191 176 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 176 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543