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 3ns2_1_C DATA FIRST_RESID 8 DATA SEQUENCE KGLTDEEQKT LEPVIKTYHQ FEPDPTTCTS LITQRIHAPA SVVWPLIRRF DATA SEQUENCE DNPERYKHFV KRCRLISGDG DVGSVREVTV ISGLPASTST ERLEFVDDDH DATA SEQUENCE RVLSFRVVGG EHRLKNYKSV TSVNEFLNQD SGKVYTVVLE SYTVDIPEGN DATA SEQUENCE TEEDTKMFVD TVVKLNLQKL GVAATSAPMH D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.594 176.600 -0.010 0.000 0.988 8 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 8 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 9 G N 0.029 108.822 108.800 -0.012 0.000 2.157 9 G HA2 -0.154 3.808 3.960 0.002 0.000 0.239 9 G HA3 -0.154 3.808 3.960 0.002 0.000 0.239 9 G C 0.186 175.068 174.900 -0.031 0.000 0.982 9 G CA 0.267 45.356 45.100 -0.017 0.000 0.650 9 G HN 0.769 nan 8.290 nan 0.000 0.527 10 L N 0.909 122.114 121.223 -0.031 0.000 2.332 10 L HA 0.740 5.082 4.340 0.002 0.000 0.269 10 L C 1.430 178.274 176.870 -0.042 0.000 1.016 10 L CA -0.526 54.285 54.840 -0.048 0.000 0.809 10 L CB 1.445 43.479 42.059 -0.041 0.000 1.280 10 L HN 0.326 nan 8.230 nan 0.000 0.447 11 T N -4.065 110.455 114.554 -0.056 0.000 2.770 11 T HA 0.108 4.459 4.350 0.002 0.000 0.281 11 T C 0.584 175.276 174.700 -0.013 0.000 0.981 11 T CA -0.586 61.493 62.100 -0.034 0.000 0.955 11 T CB 0.880 69.726 68.868 -0.037 0.000 1.060 11 T HN 0.508 nan 8.240 nan 0.000 0.531 12 D N -0.061 120.341 120.400 0.002 0.000 2.117 12 D HA -0.058 4.584 4.640 0.002 0.000 0.198 12 D C 1.932 178.252 176.300 0.033 0.000 0.982 12 D CA 1.284 55.294 54.000 0.017 0.000 0.828 12 D CB -0.335 40.476 40.800 0.018 0.000 0.967 12 D HN 0.766 nan 8.370 nan 0.000 0.464 13 E N 1.187 121.412 120.200 0.041 0.000 2.072 13 E HA -0.152 4.199 4.350 0.002 0.000 0.191 13 E C 1.821 178.491 176.600 0.117 0.000 0.985 13 E CA 1.096 57.543 56.400 0.077 0.000 0.801 13 E CB -0.011 29.742 29.700 0.088 0.000 0.750 13 E HN 0.288 nan 8.360 nan 0.000 0.452 14 E N 0.017 120.244 120.200 0.044 0.000 2.038 14 E HA -0.243 4.108 4.350 0.002 0.000 0.195 14 E C 2.276 178.944 176.600 0.113 0.000 1.000 14 E CA 1.442 57.845 56.400 0.004 0.000 0.803 14 E CB -0.141 29.404 29.700 -0.259 0.000 0.750 14 E HN 0.370 nan 8.360 nan 0.000 0.448 15 Q N 0.488 120.321 119.800 0.055 0.000 2.124 15 Q HA -0.209 4.133 4.340 0.002 0.000 0.202 15 Q C 2.164 178.212 176.000 0.079 0.000 0.977 15 Q CA 1.322 57.161 55.803 0.060 0.000 0.850 15 Q CB -0.101 28.656 28.738 0.032 0.000 0.901 15 Q HN 0.101 nan 8.270 nan 0.000 0.429 16 K N 0.132 120.579 120.400 0.080 0.000 2.025 16 K HA -0.121 4.200 4.320 0.002 0.000 0.207 16 K C 1.912 178.568 176.600 0.094 0.000 1.049 16 K CA 1.701 58.033 56.287 0.074 0.000 0.933 16 K CB 0.026 32.565 32.500 0.064 0.000 0.714 16 K HN 0.065 nan 8.250 nan 0.000 0.438 17 T N 1.420 116.060 114.554 0.143 0.000 2.867 17 T HA -0.063 4.289 4.350 0.002 0.000 0.268 17 T C 1.599 176.381 174.700 0.137 0.000 1.057 17 T CA 1.105 63.291 62.100 0.144 0.000 1.136 17 T CB -0.004 69.001 68.868 0.228 0.000 0.874 17 T HN 0.181 nan 8.240 nan 0.000 0.466 18 L N 0.458 121.789 121.223 0.179 0.000 2.529 18 L HA 0.193 4.535 4.340 0.002 0.000 0.223 18 L C 2.568 179.512 176.870 0.122 0.000 1.113 18 L CA 0.340 55.281 54.840 0.169 0.000 0.861 18 L CB -0.348 41.828 42.059 0.196 0.000 1.012 18 L HN 0.287 nan 8.230 nan 0.000 0.461 19 E N 1.569 121.824 120.200 0.093 0.000 2.086 19 E HA -0.231 4.121 4.350 0.002 0.000 0.200 19 E C -0.644 175.991 176.600 0.059 0.000 1.012 19 E CA 1.739 58.179 56.400 0.067 0.000 0.812 19 E CB -0.479 29.250 29.700 0.048 0.000 0.743 19 E HN 0.314 nan 8.360 nan 0.000 0.453 20 P HA -0.081 nan 4.420 nan 0.000 0.219 20 P C 1.579 178.907 177.300 0.045 0.000 1.150 20 P CA 0.822 63.937 63.100 0.025 0.000 0.814 20 P CB 0.041 31.752 31.700 0.019 0.000 0.787 21 V N 0.668 120.661 119.914 0.130 0.000 2.295 21 V HA -0.220 3.901 4.120 0.002 0.000 0.246 21 V C 2.699 178.977 176.094 0.307 0.000 1.049 21 V CA 1.582 64.038 62.300 0.260 0.000 1.024 21 V CB -1.057 30.938 31.823 0.287 0.000 0.648 21 V HN -0.006 nan 8.190 nan 0.000 0.447 22 I N -0.360 120.363 120.570 0.255 0.000 2.179 22 I HA -0.262 3.910 4.170 0.002 0.000 0.242 22 I C 2.535 178.744 176.117 0.152 0.000 1.088 22 I CA 1.701 63.165 61.300 0.272 0.000 1.357 22 I CB -0.424 37.660 38.000 0.139 0.000 1.051 22 I HN 0.259 nan 8.210 nan 0.000 0.409 23 K N 0.003 120.433 120.400 0.051 0.000 2.211 23 K HA -0.093 4.228 4.320 0.002 0.000 0.203 23 K C 2.029 178.555 176.600 -0.123 0.000 1.050 23 K CA 1.539 57.809 56.287 -0.027 0.000 0.945 23 K CB -0.105 32.372 32.500 -0.039 0.000 0.732 23 K HN 0.311 nan 8.250 nan 0.000 0.451 24 T N -0.509 113.915 114.554 -0.217 0.000 2.894 24 T HA -0.037 4.314 4.350 0.002 0.000 0.258 24 T C 1.026 175.341 174.700 -0.641 0.000 1.043 24 T CA 1.060 62.845 62.100 -0.525 0.000 1.141 24 T CB -0.042 68.311 68.868 -0.858 0.000 0.873 24 T HN 0.182 nan 8.240 nan 0.000 0.449 25 Y N -0.677 119.512 120.300 -0.185 0.000 2.467 25 Y HA 0.294 4.845 4.550 0.002 0.000 0.259 25 Y C 1.512 177.167 175.900 -0.408 0.000 1.084 25 Y CA -0.169 57.715 58.100 -0.361 0.000 1.275 25 Y CB 0.449 38.627 38.460 -0.470 0.000 1.208 25 Y HN 0.262 nan 8.280 nan 0.000 0.511 26 H N 0.237 119.361 119.070 0.091 0.000 2.481 26 H HA 0.285 4.843 4.556 0.003 0.000 0.273 26 H C -0.264 175.104 175.328 0.068 0.000 1.145 26 H CA -0.065 56.029 56.048 0.076 0.000 0.964 26 H CB 0.391 30.205 29.762 0.087 0.000 1.722 26 H HN 0.162 nan 8.280 nan 0.000 0.573 27 Q N 1.189 121.042 119.800 0.087 0.000 2.235 27 Q HA 0.246 4.588 4.340 0.002 0.000 0.250 27 Q C 0.019 176.065 176.000 0.077 0.000 0.909 27 Q CA -0.522 55.311 55.803 0.049 0.000 0.910 27 Q CB 1.529 30.223 28.738 -0.073 0.000 1.223 27 Q HN 0.340 nan 8.270 nan 0.000 0.432 28 F N -0.366 119.554 119.950 -0.050 0.000 2.556 28 F HA 0.554 5.082 4.527 0.002 0.000 0.327 28 F C 0.036 175.804 175.800 -0.054 0.000 1.059 28 F CA -1.224 56.738 58.000 -0.062 0.000 0.953 28 F CB 1.172 40.125 39.000 -0.079 0.000 1.227 28 F HN 0.285 nan 8.300 nan 0.000 0.478 29 E N 1.688 121.879 120.200 -0.015 0.000 2.115 29 E HA 0.361 4.712 4.350 0.002 0.000 0.282 29 E C -2.958 173.680 176.600 0.064 0.000 0.987 29 E CA -2.153 54.191 56.400 -0.095 0.000 0.797 29 E CB 0.616 30.293 29.700 -0.038 0.000 1.086 29 E HN 0.402 nan 8.360 nan 0.000 0.397 30 P HA 0.070 nan 4.420 nan 0.000 0.264 30 P C -0.664 176.698 177.300 0.103 0.000 1.179 30 P CA 0.588 63.778 63.100 0.150 0.000 0.763 30 P CB 0.421 32.141 31.700 0.034 0.000 0.806 31 D N 2.498 122.968 120.400 0.116 0.000 2.726 31 D HA 0.083 4.725 4.640 0.002 0.000 0.203 31 D C -2.218 174.119 176.300 0.061 0.000 1.297 31 D CA -1.431 52.611 54.000 0.071 0.000 0.863 31 D CB 1.319 42.159 40.800 0.067 0.000 1.669 31 D HN 0.061 nan 8.370 nan 0.000 0.561 32 P HA -0.068 nan 4.420 nan 0.000 0.225 32 P C 1.007 178.330 177.300 0.037 0.000 1.148 32 P CA 0.993 64.116 63.100 0.039 0.000 0.779 32 P CB 0.067 31.786 31.700 0.030 0.000 0.780 33 T N -4.123 110.455 114.554 0.040 0.000 3.060 33 T HA 0.084 4.435 4.350 0.002 0.000 0.249 33 T C 0.861 175.590 174.700 0.048 0.000 1.079 33 T CA 0.265 62.389 62.100 0.041 0.000 1.013 33 T CB -0.726 68.165 68.868 0.039 0.000 0.975 33 T HN 0.228 nan 8.240 nan 0.000 0.518 34 T N -0.913 113.671 114.554 0.050 0.000 2.930 34 T HA 0.622 4.973 4.350 0.002 0.000 0.290 34 T C -0.659 174.064 174.700 0.039 0.000 1.052 34 T CA -1.002 61.130 62.100 0.054 0.000 1.017 34 T CB 1.499 70.400 68.868 0.054 0.000 1.137 34 T HN 0.282 nan 8.240 nan 0.000 0.511 35 C N 3.001 122.330 119.300 0.049 0.000 2.417 35 C HA 0.907 5.368 4.460 0.002 0.000 0.324 35 C C 0.170 175.106 174.990 -0.091 0.000 1.240 35 C CA 0.109 59.136 59.018 0.016 0.000 1.632 35 C CB 0.005 27.819 27.740 0.123 0.000 2.241 35 C HN 1.259 nan 8.230 nan 0.000 0.499 36 T N 2.267 116.624 114.554 -0.328 0.000 2.906 36 T HA 0.807 5.159 4.350 0.002 0.000 0.295 36 T C -0.631 173.601 174.700 -0.780 0.000 1.061 36 T CA -0.516 61.201 62.100 -0.639 0.000 1.000 36 T CB 1.697 70.096 68.868 -0.782 0.000 1.103 36 T HN 1.026 nan 8.240 nan 0.000 0.486 37 S N 0.603 115.713 115.700 -0.984 0.000 2.567 37 S HA 0.645 5.116 4.470 0.002 0.000 0.270 37 S C -2.253 172.062 174.600 -0.476 0.000 1.152 37 S CA -0.834 56.966 58.200 -0.665 0.000 0.835 37 S CB 1.544 64.424 63.200 -0.532 0.000 1.115 37 S HN 1.046 nan 8.310 nan 0.000 0.459 38 L N 4.298 125.375 121.223 -0.243 0.000 2.356 38 L HA 0.744 5.085 4.340 0.002 0.000 0.277 38 L C -1.507 175.324 176.870 -0.064 0.000 0.996 38 L CA -0.430 54.325 54.840 -0.141 0.000 0.822 38 L CB 1.277 43.258 42.059 -0.130 0.000 1.256 38 L HN 0.608 nan 8.230 nan 0.000 0.413 39 I N 3.639 124.203 120.570 -0.009 0.000 2.493 39 I HA 0.536 4.708 4.170 0.002 0.000 0.298 39 I C 0.215 176.341 176.117 0.017 0.000 0.998 39 I CA -0.300 61.021 61.300 0.035 0.000 1.137 39 I CB 1.863 39.927 38.000 0.108 0.000 1.310 39 I HN 0.748 nan 8.210 nan 0.000 0.445 40 T N 2.610 117.176 114.554 0.019 0.000 2.908 40 T HA 0.724 5.076 4.350 0.002 0.000 0.290 40 T C -0.716 174.004 174.700 0.034 0.000 1.034 40 T CA -0.751 61.360 62.100 0.018 0.000 1.010 40 T CB 2.631 71.500 68.868 0.001 0.000 1.068 40 T HN 0.460 nan 8.240 nan 0.000 0.481 41 Q N 1.037 120.862 119.800 0.043 0.000 2.263 41 Q HA 0.428 4.770 4.340 0.002 0.000 0.266 41 Q C -1.159 174.862 176.000 0.035 0.000 1.002 41 Q CA -0.503 55.325 55.803 0.043 0.000 0.790 41 Q CB 1.923 30.699 28.738 0.063 0.000 1.272 41 Q HN 0.812 nan 8.270 nan 0.000 0.435 42 R N 4.221 124.720 120.500 -0.001 0.000 2.297 42 R HA 0.605 4.946 4.340 0.002 0.000 0.308 42 R C -0.839 175.420 176.300 -0.068 0.000 1.029 42 R CA -0.224 55.849 56.100 -0.044 0.000 0.929 42 R CB 0.595 30.801 30.300 -0.157 0.000 1.046 42 R HN 0.743 nan 8.270 nan 0.000 0.461 43 I N 4.150 124.690 120.570 -0.050 0.000 2.466 43 I HA 0.190 4.361 4.170 0.002 0.000 0.289 43 I C -0.099 175.979 176.117 -0.065 0.000 1.026 43 I CA -0.842 60.448 61.300 -0.017 0.000 1.078 43 I CB 1.921 39.955 38.000 0.057 0.000 1.249 43 I HN 0.583 nan 8.210 nan 0.000 0.429 44 H N 6.141 125.271 119.070 0.099 0.000 2.970 44 H HA 0.563 5.120 4.556 0.002 0.000 0.226 44 H C -0.187 175.205 175.328 0.106 0.000 1.909 44 H CA -0.089 56.028 56.048 0.114 0.000 1.388 44 H CB 0.110 29.903 29.762 0.052 0.000 1.773 44 H HN 0.679 nan 8.280 nan 0.000 0.559 45 A N 2.599 125.518 122.820 0.165 0.000 2.612 45 A HA 0.525 4.846 4.320 0.002 0.000 0.293 45 A C -2.909 174.737 177.584 0.103 0.000 1.075 45 A CA -1.674 50.437 52.037 0.123 0.000 0.680 45 A CB 1.591 20.648 19.000 0.095 0.000 1.279 45 A HN 0.080 nan 8.150 nan 0.000 0.411 46 P HA 0.352 nan 4.420 nan 0.000 0.272 46 P C 0.815 178.146 177.300 0.053 0.000 1.223 46 P CA 0.514 63.646 63.100 0.054 0.000 0.784 46 P CB 0.961 32.686 31.700 0.042 0.000 0.923 47 A N 1.770 124.609 122.820 0.031 0.000 2.067 47 A HA -0.122 4.200 4.320 0.002 0.000 0.219 47 A C 1.988 179.623 177.584 0.084 0.000 1.158 47 A CA 1.639 53.703 52.037 0.045 0.000 0.661 47 A CB -1.371 17.620 19.000 -0.014 0.000 0.801 47 A HN 0.503 nan 8.150 nan 0.000 0.452 48 S N -0.726 115.009 115.700 0.058 0.000 2.515 48 S HA -0.020 4.451 4.470 0.002 0.000 0.231 48 S C 1.571 176.230 174.600 0.098 0.000 0.987 48 S CA 1.130 59.382 58.200 0.087 0.000 0.936 48 S CB -0.034 63.193 63.200 0.045 0.000 0.766 48 S HN 0.383 nan 8.310 nan 0.000 0.528 49 V N 0.253 120.214 119.914 0.078 0.000 2.685 49 V HA 0.038 4.159 4.120 0.002 0.000 0.244 49 V C 2.136 178.265 176.094 0.057 0.000 1.054 49 V CA 0.721 63.056 62.300 0.059 0.000 1.076 49 V CB -0.293 31.559 31.823 0.049 0.000 0.725 49 V HN 0.304 nan 8.190 nan 0.000 0.467 50 V N -0.141 119.821 119.914 0.081 0.000 2.358 50 V HA -0.252 3.870 4.120 0.002 0.000 0.246 50 V C 2.122 178.267 176.094 0.084 0.000 1.047 50 V CA 2.277 64.618 62.300 0.068 0.000 1.035 50 V CB -0.667 31.209 31.823 0.089 0.000 0.658 50 V HN 0.790 nan 8.190 nan 0.000 0.452 51 W N 2.033 123.304 121.300 -0.049 0.000 2.335 51 W HA -0.137 4.524 4.660 0.002 0.000 0.311 51 W C -0.618 175.863 176.519 -0.063 0.000 1.213 51 W CA 1.726 59.038 57.345 -0.054 0.000 1.274 51 W CB -1.446 27.990 29.460 -0.041 0.000 1.148 51 W HN 0.348 nan 8.180 nan 0.000 0.498 52 P HA -0.197 nan 4.420 nan 0.000 0.218 52 P C 1.885 179.003 177.300 -0.302 0.000 1.148 52 P CA 1.849 64.765 63.100 -0.306 0.000 0.822 52 P CB -0.411 31.226 31.700 -0.105 0.000 0.784 53 L N -1.546 119.530 121.223 -0.246 0.000 2.046 53 L HA -0.161 4.180 4.340 0.002 0.000 0.208 53 L C 2.364 178.948 176.870 -0.477 0.000 1.077 53 L CA 1.445 56.120 54.840 -0.274 0.000 0.747 53 L CB -0.698 41.214 42.059 -0.245 0.000 0.896 53 L HN -0.071 nan 8.230 nan 0.000 0.432 54 I N -0.837 119.395 120.570 -0.563 0.000 2.353 54 I HA -0.207 3.964 4.170 0.002 0.000 0.248 54 I C 2.644 178.488 176.117 -0.454 0.000 1.119 54 I CA 0.621 61.577 61.300 -0.574 0.000 1.417 54 I CB -0.107 37.677 38.000 -0.360 0.000 1.078 54 I HN 0.153 nan 8.210 nan 0.000 0.421 55 R N 1.566 121.637 120.500 -0.714 0.000 2.189 55 R HA -0.070 4.272 4.340 0.002 0.000 0.218 55 R C 1.147 177.281 176.300 -0.276 0.000 1.074 55 R CA 0.668 56.348 56.100 -0.700 0.000 0.991 55 R CB -0.328 29.310 30.300 -1.103 0.000 0.883 55 R HN -0.025 nan 8.270 nan 0.000 0.457 56 R N 0.761 121.141 120.500 -0.199 0.000 2.441 56 R HA 0.029 4.370 4.340 0.002 0.000 0.300 56 R C 0.250 176.570 176.300 0.033 0.000 1.284 56 R CA -0.091 55.971 56.100 -0.064 0.000 1.069 56 R CB -1.112 29.148 30.300 -0.066 0.000 1.087 56 R HN 0.174 nan 8.270 nan 0.000 0.519 57 F N 2.178 122.072 119.950 -0.093 0.000 2.293 57 F HA -0.114 4.414 4.527 0.002 0.000 0.300 57 F C 1.349 177.108 175.800 -0.068 0.000 1.086 57 F CA 1.733 59.688 58.000 -0.075 0.000 1.375 57 F CB 0.259 39.220 39.000 -0.066 0.000 1.045 57 F HN 0.644 nan 8.300 nan 0.000 0.516 58 D N -1.333 119.039 120.400 -0.047 0.000 2.328 58 D HA -0.074 4.567 4.640 0.002 0.000 0.226 58 D C 0.243 176.460 176.300 -0.139 0.000 1.066 58 D CA 0.241 54.165 54.000 -0.127 0.000 0.861 58 D CB -1.248 39.534 40.800 -0.030 0.000 0.912 58 D HN 0.444 nan 8.370 nan 0.000 0.521 59 N N 0.359 118.987 118.700 -0.120 0.000 2.646 59 N HA 0.126 4.867 4.740 0.002 0.000 0.303 59 N C -1.982 173.467 175.510 -0.102 0.000 1.921 59 N CA -1.278 51.714 53.050 -0.096 0.000 0.872 59 N CB 1.061 39.524 38.487 -0.040 0.000 1.327 59 N HN -0.098 nan 8.380 nan 0.000 0.492 60 P HA -0.077 nan 4.420 nan 0.000 0.226 60 P C 0.426 177.334 177.300 -0.653 0.000 1.153 60 P CA 0.985 63.752 63.100 -0.556 0.000 0.777 60 P CB 0.374 31.742 31.700 -0.554 0.000 0.794 61 E N 0.269 120.255 120.200 -0.357 0.000 2.204 61 E HA -0.127 4.224 4.350 0.002 0.000 0.195 61 E C 2.110 178.553 176.600 -0.262 0.000 0.990 61 E CA 0.840 57.066 56.400 -0.291 0.000 0.821 61 E CB -0.583 29.009 29.700 -0.180 0.000 0.750 61 E HN 0.287 nan 8.360 nan 0.000 0.477 62 R N -0.272 120.125 120.500 -0.171 0.000 2.189 62 R HA -0.108 4.233 4.340 0.002 0.000 0.223 62 R C 1.032 177.339 176.300 0.011 0.000 1.092 62 R CA 1.417 57.497 56.100 -0.034 0.000 0.989 62 R CB -0.013 30.329 30.300 0.070 0.000 0.876 62 R HN 0.502 nan 8.270 nan 0.000 0.457 63 Y N -2.566 117.635 120.300 -0.165 0.000 2.666 63 Y HA 0.455 5.006 4.550 0.002 0.000 0.260 63 Y C -0.366 175.378 175.900 -0.260 0.000 1.089 63 Y CA -0.912 57.080 58.100 -0.181 0.000 1.246 63 Y CB 0.362 38.758 38.460 -0.107 0.000 1.353 63 Y HN -0.328 nan 8.280 nan 0.000 0.558 64 K N 1.667 121.661 120.400 -0.676 0.000 2.259 64 K HA 0.353 4.674 4.320 0.002 0.000 0.252 64 K C -0.847 175.448 176.600 -0.509 0.000 0.936 64 K CA -0.866 55.096 56.287 -0.542 0.000 0.810 64 K CB 1.494 33.683 32.500 -0.518 0.000 1.143 64 K HN 0.168 nan 8.250 nan 0.000 0.427 65 H N 1.318 120.223 119.070 -0.275 0.000 2.508 65 H HA 0.181 4.738 4.556 0.002 0.000 0.358 65 H C 0.279 175.406 175.328 -0.334 0.000 1.212 65 H CA -0.151 55.600 56.048 -0.496 0.000 1.356 65 H CB 0.520 29.736 29.762 -0.909 0.000 1.525 65 H HN 0.609 nan 8.280 nan 0.000 0.578 66 F N -1.863 118.118 119.950 0.052 0.000 2.794 66 F HA -0.224 4.304 4.527 0.002 0.000 0.335 66 F C 0.049 175.822 175.800 -0.044 0.000 0.653 66 F CA 0.133 58.136 58.000 0.004 0.000 1.266 66 F CB -2.010 36.996 39.000 0.010 0.000 1.666 66 F HN 0.162 nan 8.300 nan 0.000 0.314 67 V N 0.905 120.829 119.914 0.016 0.000 2.313 67 V HA 0.222 4.344 4.120 0.002 0.000 0.278 67 V C 1.014 177.063 176.094 -0.076 0.000 1.017 67 V CA -0.647 61.619 62.300 -0.057 0.000 0.823 67 V CB 1.614 33.342 31.823 -0.158 0.000 1.010 67 V HN 0.235 nan 8.190 nan 0.000 0.443 68 K N 4.154 124.528 120.400 -0.044 0.000 2.035 68 K HA 0.228 4.549 4.320 0.002 0.000 0.213 68 K C 0.644 177.206 176.600 -0.062 0.000 1.027 68 K CA 0.321 56.583 56.287 -0.041 0.000 0.950 68 K CB 0.291 32.781 32.500 -0.016 0.000 0.790 68 K HN 0.396 nan 8.250 nan 0.000 0.448 69 R N 0.088 120.555 120.500 -0.056 0.000 2.598 69 R HA 0.325 4.666 4.340 0.002 0.000 0.279 69 R C -0.713 175.537 176.300 -0.083 0.000 0.984 69 R CA -0.508 55.555 56.100 -0.062 0.000 0.999 69 R CB 1.320 31.594 30.300 -0.043 0.000 1.114 69 R HN 0.425 nan 8.270 nan 0.000 0.493 70 C N 2.203 121.447 119.300 -0.093 0.000 2.880 70 C HA 0.734 5.196 4.460 0.002 0.000 0.320 70 C C -1.116 173.819 174.990 -0.092 0.000 1.176 70 C CA -0.557 58.391 59.018 -0.117 0.000 1.390 70 C CB 1.236 28.869 27.740 -0.179 0.000 1.846 70 C HN 1.019 nan 8.230 nan 0.000 0.478 71 R N 4.913 125.365 120.500 -0.080 0.000 2.680 71 R HA 0.675 5.016 4.340 0.002 0.000 0.269 71 R C -1.918 174.362 176.300 -0.033 0.000 1.026 71 R CA -0.929 55.141 56.100 -0.050 0.000 0.889 71 R CB 0.912 31.195 30.300 -0.030 0.000 1.241 71 R HN 0.656 nan 8.270 nan 0.000 0.463 72 L N 3.557 124.778 121.223 -0.003 0.000 2.319 72 L HA 0.309 4.651 4.340 0.002 0.000 0.280 72 L C 1.381 178.271 176.870 0.035 0.000 1.099 72 L CA -0.393 54.470 54.840 0.038 0.000 0.828 72 L CB 1.166 43.263 42.059 0.064 0.000 1.150 72 L HN 0.759 nan 8.230 nan 0.000 0.442 73 I N -1.052 119.546 120.570 0.047 0.000 3.968 73 I HA 0.246 4.418 4.170 0.002 0.000 0.328 73 I C 0.611 176.756 176.117 0.046 0.000 1.290 73 I CA 0.144 61.467 61.300 0.039 0.000 1.163 73 I CB 0.791 38.813 38.000 0.037 0.000 1.024 73 I HN 0.465 nan 8.210 nan 0.000 0.413 74 S N 0.354 116.091 115.700 0.062 0.000 2.543 74 S HA 0.679 5.150 4.470 0.002 0.000 0.273 74 S C -0.285 174.350 174.600 0.059 0.000 1.152 74 S CA 0.250 58.483 58.200 0.054 0.000 0.910 74 S CB 1.144 64.376 63.200 0.054 0.000 1.105 74 S HN 1.090 nan 8.310 nan 0.000 0.465 75 G N 3.323 112.147 108.800 0.040 0.000 2.757 75 G HA2 -0.066 3.895 3.960 0.002 0.000 0.638 75 G HA3 -0.066 3.895 3.960 0.002 0.000 0.638 75 G C -0.693 174.228 174.900 0.036 0.000 1.344 75 G CA 0.168 45.287 45.100 0.031 0.000 0.855 75 G HN 0.662 nan 8.290 nan 0.000 0.537 76 D N 0.246 120.661 120.400 0.025 0.000 2.527 76 D HA 0.425 5.066 4.640 0.002 0.000 0.224 76 D C 1.621 177.939 176.300 0.029 0.000 1.217 76 D CA 1.511 55.526 54.000 0.025 0.000 0.819 76 D CB 0.614 41.421 40.800 0.012 0.000 1.061 76 D HN 1.876 nan 8.370 nan 0.000 0.515 77 G N 0.733 109.552 108.800 0.032 0.000 2.260 77 G HA2 -0.175 3.786 3.960 0.002 0.000 0.179 77 G HA3 -0.175 3.786 3.960 0.002 0.000 0.179 77 G C 0.041 174.914 174.900 -0.045 0.000 1.002 77 G CA -0.467 44.654 45.100 0.035 0.000 0.677 77 G HN 0.128 nan 8.290 nan 0.000 0.486 78 D N 0.143 120.508 120.400 -0.059 0.000 2.451 78 D HA 0.496 5.138 4.640 0.002 0.000 0.259 78 D C 1.053 177.269 176.300 -0.140 0.000 1.201 78 D CA -0.380 53.569 54.000 -0.086 0.000 1.028 78 D CB 1.070 41.839 40.800 -0.052 0.000 1.095 78 D HN 0.078 nan 8.370 nan 0.000 0.539 79 V N 0.296 120.133 119.914 -0.128 0.000 2.617 79 V HA 0.314 4.435 4.120 0.002 0.000 0.304 79 V C 1.542 177.580 176.094 -0.094 0.000 1.040 79 V CA 1.726 63.947 62.300 -0.131 0.000 1.149 79 V CB 0.405 32.174 31.823 -0.090 0.000 0.914 79 V HN 0.930 nan 8.190 nan 0.000 0.487 80 G N 3.642 112.383 108.800 -0.099 0.000 2.213 80 G HA2 -0.221 3.741 3.960 0.002 0.000 0.226 80 G HA3 -0.221 3.741 3.960 0.002 0.000 0.226 80 G C 0.394 175.269 174.900 -0.042 0.000 0.992 80 G CA 0.080 45.154 45.100 -0.044 0.000 0.632 80 G HN 0.749 nan 8.290 nan 0.000 0.511 81 S N -0.239 115.397 115.700 -0.106 0.000 2.572 81 S HA 0.514 4.986 4.470 0.002 0.000 0.279 81 S C 0.300 174.953 174.600 0.088 0.000 1.341 81 S CA 0.177 58.363 58.200 -0.023 0.000 1.043 81 S CB 1.993 65.175 63.200 -0.031 0.000 0.887 81 S HN 0.853 nan 8.310 nan 0.000 0.516 82 V N 3.902 123.934 119.914 0.196 0.000 2.531 82 V HA 0.498 4.620 4.120 0.002 0.000 0.301 82 V C 0.040 176.283 176.094 0.248 0.000 1.034 82 V CA -0.915 61.541 62.300 0.260 0.000 0.865 82 V CB 1.538 33.452 31.823 0.151 0.000 0.995 82 V HN 0.911 nan 8.190 nan 0.000 0.424 83 R N 2.561 123.201 120.500 0.233 0.000 2.664 83 R HA 0.775 5.117 4.340 0.002 0.000 0.286 83 R C -0.679 175.610 176.300 -0.017 0.000 0.967 83 R CA -0.771 55.331 56.100 0.003 0.000 0.933 83 R CB 2.363 32.472 30.300 -0.319 0.000 1.146 83 R HN 0.699 nan 8.270 nan 0.000 0.468 84 E N 2.505 122.685 120.200 -0.034 0.000 2.151 84 E HA 0.318 4.670 4.350 0.002 0.000 0.275 84 E C -0.868 175.694 176.600 -0.063 0.000 0.936 84 E CA -1.006 55.380 56.400 -0.023 0.000 0.777 84 E CB 1.741 31.437 29.700 -0.006 0.000 1.108 84 E HN 0.538 nan 8.360 nan 0.000 0.401 85 V N 1.257 121.137 119.914 -0.057 0.000 2.769 85 V HA 0.632 4.753 4.120 0.002 0.000 0.312 85 V C -0.307 175.766 176.094 -0.035 0.000 1.061 85 V CA -0.692 61.562 62.300 -0.077 0.000 0.931 85 V CB 1.858 33.609 31.823 -0.120 0.000 1.010 85 V HN 0.610 nan 8.190 nan 0.000 0.433 86 T N 3.721 118.253 114.554 -0.037 0.000 2.749 86 T HA 0.623 4.974 4.350 0.002 0.000 0.287 86 T C -0.271 174.427 174.700 -0.003 0.000 0.970 86 T CA -0.248 61.844 62.100 -0.014 0.000 0.980 86 T CB 1.231 70.090 68.868 -0.015 0.000 0.924 86 T HN 0.708 nan 8.240 nan 0.000 0.456 87 V N 5.637 125.562 119.914 0.018 0.000 2.435 87 V HA 0.537 4.659 4.120 0.002 0.000 0.290 87 V C 0.275 176.399 176.094 0.051 0.000 1.030 87 V CA -1.030 61.294 62.300 0.040 0.000 0.881 87 V CB 1.277 33.125 31.823 0.042 0.000 0.983 87 V HN 0.831 nan 8.190 nan 0.000 0.445 88 I N 2.843 123.468 120.570 0.092 0.000 2.437 88 I HA 0.952 5.124 4.170 0.002 0.000 0.298 88 I C 0.175 176.333 176.117 0.069 0.000 0.984 88 I CA 0.054 61.409 61.300 0.092 0.000 1.214 88 I CB 1.885 39.961 38.000 0.127 0.000 1.365 88 I HN 0.724 nan 8.210 nan 0.000 0.469 89 S N 2.522 118.232 115.700 0.016 0.000 2.873 89 S HA 0.534 5.006 4.470 0.002 0.000 0.303 89 S C 0.780 175.364 174.600 -0.025 0.000 1.222 89 S CA -0.198 57.970 58.200 -0.053 0.000 0.923 89 S CB 0.679 63.827 63.200 -0.088 0.000 1.286 89 S HN 0.874 nan 8.310 nan 0.000 0.571 90 G N -0.046 108.724 108.800 -0.049 0.000 2.484 90 G HA2 0.215 4.176 3.960 0.002 0.000 0.218 90 G HA3 0.215 4.176 3.960 0.002 0.000 0.218 90 G C 0.410 175.294 174.900 -0.026 0.000 1.130 90 G CA 0.384 45.465 45.100 -0.033 0.000 0.784 90 G HN 0.518 nan 8.290 nan 0.000 0.543 91 L N 0.310 121.515 121.223 -0.031 0.000 2.431 91 L HA 0.374 4.715 4.340 0.002 0.000 0.260 91 L C -1.914 174.949 176.870 -0.012 0.000 1.098 91 L CA -2.188 52.638 54.840 -0.023 0.000 0.800 91 L CB 0.944 42.986 42.059 -0.028 0.000 1.210 91 L HN -0.140 nan 8.230 nan 0.000 0.465 92 P HA 0.031 nan 4.420 nan 0.000 0.268 92 P C -0.827 176.472 177.300 -0.001 0.000 1.208 92 P CA -0.304 62.793 63.100 -0.005 0.000 0.777 92 P CB 0.382 32.078 31.700 -0.007 0.000 0.875 93 A N 2.144 124.966 122.820 0.004 0.000 2.565 93 A HA 0.396 4.718 4.320 0.002 0.000 0.237 93 A C 0.510 178.096 177.584 0.003 0.000 1.053 93 A CA 0.583 52.625 52.037 0.007 0.000 0.755 93 A CB -0.650 18.355 19.000 0.007 0.000 0.980 93 A HN 0.574 nan 8.150 nan 0.000 0.506 94 S N 1.088 116.792 115.700 0.008 0.000 2.570 94 S HA 0.735 5.207 4.470 0.002 0.000 0.286 94 S C -0.341 174.265 174.600 0.010 0.000 1.099 94 S CA -0.610 57.591 58.200 0.002 0.000 0.913 94 S CB 1.654 64.854 63.200 0.001 0.000 1.085 94 S HN 0.683 nan 8.310 nan 0.000 0.480 95 T N 2.052 116.607 114.554 0.001 0.000 2.837 95 T HA 0.656 5.008 4.350 0.002 0.000 0.285 95 T C -0.387 174.332 174.700 0.032 0.000 0.984 95 T CA -0.292 61.814 62.100 0.010 0.000 1.049 95 T CB 1.245 70.113 68.868 0.000 0.000 0.947 95 T HN 0.739 nan 8.240 nan 0.000 0.472 96 S N 2.222 117.961 115.700 0.064 0.000 2.500 96 S HA 0.700 5.172 4.470 0.002 0.000 0.301 96 S C -0.314 174.344 174.600 0.097 0.000 1.092 96 S CA -0.773 57.509 58.200 0.136 0.000 1.030 96 S CB 1.023 64.334 63.200 0.184 0.000 1.031 96 S HN 0.829 nan 8.310 nan 0.000 0.483 97 T N 1.669 116.302 114.554 0.132 0.000 2.823 97 T HA 0.709 5.061 4.350 0.002 0.000 0.279 97 T C -0.805 174.001 174.700 0.176 0.000 0.998 97 T CA -0.737 61.434 62.100 0.118 0.000 0.994 97 T CB 1.320 70.250 68.868 0.103 0.000 0.960 97 T HN 0.643 nan 8.240 nan 0.000 0.448 98 E N 1.232 121.542 120.200 0.184 0.000 2.292 98 E HA 0.478 4.829 4.350 0.002 0.000 0.272 98 E C -0.880 175.970 176.600 0.416 0.000 0.881 98 E CA -0.934 55.651 56.400 0.309 0.000 0.754 98 E CB 2.882 32.705 29.700 0.205 0.000 1.201 98 E HN 0.611 nan 8.360 nan 0.000 0.425 99 R N 2.450 123.218 120.500 0.447 0.000 2.637 99 R HA 0.387 4.729 4.340 0.002 0.000 0.291 99 R C -1.245 175.213 176.300 0.264 0.000 0.963 99 R CA -0.906 55.391 56.100 0.330 0.000 0.901 99 R CB 0.965 31.383 30.300 0.197 0.000 1.160 99 R HN 0.369 nan 8.270 nan 0.000 0.457 100 L N 4.162 125.278 121.223 -0.179 0.000 2.315 100 L HA 0.194 4.535 4.340 0.002 0.000 0.283 100 L C 0.394 177.217 176.870 -0.079 0.000 1.089 100 L CA 0.671 55.285 54.840 -0.375 0.000 0.833 100 L CB 1.047 42.471 42.059 -1.059 0.000 1.170 100 L HN 0.770 nan 8.230 nan 0.000 0.442 101 E N 4.769 125.018 120.200 0.082 0.000 2.307 101 E HA 0.122 4.473 4.350 0.002 0.000 0.195 101 E C -0.620 176.103 176.600 0.204 0.000 0.975 101 E CA 0.505 56.983 56.400 0.130 0.000 0.878 101 E CB 0.646 30.439 29.700 0.155 0.000 0.845 101 E HN 0.498 nan 8.360 nan 0.000 0.488 102 F N 0.117 120.084 119.950 0.028 0.000 2.654 102 F HA 0.341 4.870 4.527 0.002 0.000 0.314 102 F C -1.856 173.981 175.800 0.062 0.000 1.116 102 F CA -0.812 57.212 58.000 0.040 0.000 1.017 102 F CB 1.356 40.385 39.000 0.049 0.000 1.285 102 F HN -0.376 nan 8.300 nan 0.000 0.448 103 V N 4.836 124.325 119.914 -0.708 0.000 2.686 103 V HA 0.402 4.524 4.120 0.002 0.000 0.306 103 V C -1.603 174.065 176.094 -0.710 0.000 1.065 103 V CA -0.651 61.388 62.300 -0.435 0.000 0.894 103 V CB 1.907 33.661 31.823 -0.115 0.000 1.004 103 V HN 0.698 nan 8.190 nan 0.000 0.424 104 D N 2.867 123.028 120.400 -0.398 0.000 2.471 104 D HA 0.308 4.949 4.640 0.002 0.000 0.245 104 D C 0.258 176.458 176.300 -0.167 0.000 1.116 104 D CA -0.260 53.604 54.000 -0.228 0.000 0.853 104 D CB 1.972 42.753 40.800 -0.031 0.000 1.123 104 D HN 0.557 nan 8.370 nan 0.000 0.540 105 D N 2.201 122.546 120.400 -0.092 0.000 2.234 105 D HA -0.105 4.536 4.640 0.002 0.000 0.205 105 D C 0.747 176.852 176.300 -0.325 0.000 0.962 105 D CA 0.595 54.523 54.000 -0.121 0.000 0.855 105 D CB 0.663 41.505 40.800 0.070 0.000 0.951 105 D HN 0.497 nan 8.370 nan 0.000 0.500 106 D N 0.371 120.636 120.400 -0.226 0.000 2.123 106 D HA -0.090 4.551 4.640 0.002 0.000 0.200 106 D C 1.476 177.493 176.300 -0.472 0.000 0.976 106 D CA 1.032 54.845 54.000 -0.311 0.000 0.831 106 D CB -0.228 40.416 40.800 -0.260 0.000 0.974 106 D HN 0.387 nan 8.370 nan 0.000 0.469 107 H N -0.271 118.629 119.070 -0.284 0.000 2.551 107 H HA 0.322 4.879 4.556 0.002 0.000 0.271 107 H C -0.094 174.939 175.328 -0.492 0.000 0.984 107 H CA -0.068 55.806 56.048 -0.289 0.000 1.164 107 H CB 0.308 29.976 29.762 -0.157 0.000 1.437 107 H HN -0.095 nan 8.280 nan 0.000 0.550 108 R N 0.034 120.087 120.500 -0.746 0.000 3.267 108 R HA -0.112 4.229 4.340 0.002 0.000 0.254 108 R C -1.272 174.579 176.300 -0.749 0.000 0.993 108 R CA 0.198 55.418 56.100 -1.466 0.000 0.670 108 R CB -2.230 27.413 30.300 -1.095 0.000 1.125 108 R HN 0.059 nan 8.270 nan 0.000 0.434 109 V N 1.405 121.065 119.914 -0.422 0.000 2.555 109 V HA 0.687 4.809 4.120 0.002 0.000 0.302 109 V C 0.087 176.376 176.094 0.325 0.000 1.038 109 V CA -0.793 61.475 62.300 -0.053 0.000 0.887 109 V CB 2.177 33.776 31.823 -0.373 0.000 0.991 109 V HN 0.311 nan 8.190 nan 0.000 0.434 110 L N 3.590 125.053 121.223 0.399 0.000 2.464 110 L HA 0.785 5.127 4.340 0.002 0.000 0.266 110 L C -0.626 176.467 176.870 0.371 0.000 0.965 110 L CA 0.211 55.295 54.840 0.407 0.000 0.833 110 L CB 2.370 44.644 42.059 0.359 0.000 1.296 110 L HN 0.718 nan 8.230 nan 0.000 0.405 111 S N 3.866 119.793 115.700 0.379 0.000 2.542 111 S HA 0.818 5.290 4.470 0.002 0.000 0.293 111 S C -1.057 173.757 174.600 0.356 0.000 1.089 111 S CA -0.514 57.863 58.200 0.296 0.000 0.961 111 S CB 1.724 65.041 63.200 0.196 0.000 1.062 111 S HN 0.559 nan 8.310 nan 0.000 0.483 112 F N 0.193 120.268 119.950 0.208 0.000 2.643 112 F HA 0.877 5.405 4.527 0.002 0.000 0.314 112 F C -0.920 175.005 175.800 0.208 0.000 1.096 112 F CA -1.245 56.892 58.000 0.229 0.000 0.953 112 F CB 1.387 40.611 39.000 0.373 0.000 1.345 112 F HN 0.656 nan 8.300 nan 0.000 0.468 113 R N 1.244 121.928 120.500 0.307 0.000 2.771 113 R HA 0.788 5.129 4.340 0.002 0.000 0.274 113 R C -2.138 174.381 176.300 0.365 0.000 0.987 113 R CA -1.151 55.045 56.100 0.160 0.000 0.908 113 R CB 1.787 32.145 30.300 0.097 0.000 1.213 113 R HN 0.586 nan 8.270 nan 0.000 0.468 114 V N 2.607 122.702 119.914 0.302 0.000 2.530 114 V HA 0.057 4.178 4.120 0.002 0.000 0.282 114 V C 0.957 177.189 176.094 0.231 0.000 1.048 114 V CA -0.190 62.285 62.300 0.292 0.000 0.997 114 V CB 1.436 33.385 31.823 0.209 0.000 0.987 114 V HN 0.730 nan 8.190 nan 0.000 0.477 115 V N 3.741 123.790 119.914 0.224 0.000 2.690 115 V HA 0.404 4.526 4.120 0.002 0.000 0.240 115 V C 1.029 177.222 176.094 0.166 0.000 1.078 115 V CA 1.284 63.688 62.300 0.174 0.000 1.102 115 V CB 0.240 32.154 31.823 0.151 0.000 0.800 115 V HN 0.916 nan 8.190 nan 0.000 0.479 116 G N -1.653 107.253 108.800 0.177 0.000 2.642 116 G HA2 0.699 4.660 3.960 0.002 0.000 0.293 116 G HA3 0.699 4.660 3.960 0.002 0.000 0.293 116 G C -0.671 174.306 174.900 0.129 0.000 1.341 116 G CA -0.206 44.971 45.100 0.129 0.000 0.916 116 G HN 0.751 nan 8.290 nan 0.000 0.474 117 G N -1.074 107.660 108.800 -0.109 0.000 2.339 117 G HA2 0.372 4.334 3.960 0.002 0.000 0.302 117 G HA3 0.372 4.334 3.960 0.002 0.000 0.302 117 G C -1.196 173.278 174.900 -0.710 0.000 1.425 117 G CA -0.609 44.232 45.100 -0.432 0.000 0.899 117 G HN 0.593 nan 8.290 nan 0.000 0.619 118 E N 0.663 120.538 120.200 -0.541 0.000 2.989 118 E HA 0.322 4.674 4.350 0.002 0.000 0.224 118 E C -0.565 175.898 176.600 -0.228 0.000 1.175 118 E CA -0.397 55.816 56.400 -0.311 0.000 1.300 118 E CB -0.205 29.412 29.700 -0.138 0.000 1.422 118 E HN 0.580 nan 8.360 nan 0.000 0.439 119 H N -1.702 117.376 119.070 0.014 0.000 2.690 119 H HA 0.335 4.892 4.556 0.002 0.000 0.368 119 H C 0.620 175.957 175.328 0.015 0.000 1.150 119 H CA -1.120 54.934 56.048 0.010 0.000 1.174 119 H CB 1.062 30.832 29.762 0.014 0.000 1.684 119 H HN -0.039 nan 8.280 nan 0.000 0.538 120 R N 0.761 121.359 120.500 0.162 0.000 2.096 120 R HA 0.005 4.346 4.340 0.002 0.000 0.235 120 R C -0.290 176.079 176.300 0.115 0.000 1.127 120 R CA 0.817 56.975 56.100 0.097 0.000 0.968 120 R CB -0.017 30.300 30.300 0.028 0.000 0.861 120 R HN 0.469 nan 8.270 nan 0.000 0.440 121 L N 2.959 124.246 121.223 0.107 0.000 2.312 121 L HA 0.198 4.540 4.340 0.002 0.000 0.287 121 L C -0.450 176.456 176.870 0.060 0.000 1.091 121 L CA 0.283 55.169 54.840 0.077 0.000 0.846 121 L CB 1.173 43.267 42.059 0.058 0.000 1.219 121 L HN -0.065 nan 8.230 nan 0.000 0.439 122 K N 2.772 123.241 120.400 0.116 0.000 2.098 122 K HA 0.342 4.664 4.320 0.002 0.000 0.261 122 K C 0.464 177.134 176.600 0.117 0.000 0.987 122 K CA -0.524 55.846 56.287 0.140 0.000 0.916 122 K CB 0.740 33.326 32.500 0.144 0.000 1.039 122 K HN 0.443 nan 8.250 nan 0.000 0.455 123 N N 0.784 119.559 118.700 0.125 0.000 2.747 123 N HA -0.257 4.484 4.740 0.002 0.000 0.249 123 N C -0.737 174.832 175.510 0.098 0.000 1.107 123 N CA 0.605 53.719 53.050 0.106 0.000 0.707 123 N CB -1.660 36.876 38.487 0.082 0.000 1.054 123 N HN 0.612 nan 8.380 nan 0.000 0.555 124 Y N 1.571 121.858 120.300 -0.021 0.000 2.526 124 Y HA 0.178 4.729 4.550 0.002 0.000 0.330 124 Y C 0.587 176.442 175.900 -0.076 0.000 1.156 124 Y CA 0.605 58.679 58.100 -0.043 0.000 1.419 124 Y CB 0.562 38.967 38.460 -0.091 0.000 1.250 124 Y HN -0.021 nan 8.280 nan 0.000 0.540 125 K N 4.005 124.058 120.400 -0.577 0.000 2.502 125 K HA 0.623 4.944 4.320 0.002 0.000 0.257 125 K C -1.336 174.853 176.600 -0.686 0.000 0.938 125 K CA -1.024 54.970 56.287 -0.489 0.000 0.819 125 K CB 2.090 34.456 32.500 -0.223 0.000 1.333 125 K HN 0.625 nan 8.250 nan 0.000 0.434 126 S N -0.307 115.042 115.700 -0.585 0.000 2.556 126 S HA 0.675 5.147 4.470 0.002 0.000 0.271 126 S C -1.174 173.370 174.600 -0.094 0.000 1.135 126 S CA -0.745 57.267 58.200 -0.313 0.000 0.858 126 S CB 1.695 64.776 63.200 -0.198 0.000 1.114 126 S HN 0.215 nan 8.310 nan 0.000 0.468 127 V N 1.802 121.755 119.914 0.065 0.000 2.588 127 V HA 0.694 4.815 4.120 0.002 0.000 0.304 127 V C -0.479 175.786 176.094 0.286 0.000 1.042 127 V CA -0.403 61.973 62.300 0.127 0.000 0.877 127 V CB 1.918 33.736 31.823 -0.009 0.000 0.996 127 V HN 1.064 nan 8.190 nan 0.000 0.425 128 T N 3.187 117.920 114.554 0.297 0.000 2.824 128 T HA 0.627 4.979 4.350 0.002 0.000 0.282 128 T C -0.234 174.647 174.700 0.302 0.000 0.993 128 T CA -0.555 61.755 62.100 0.351 0.000 0.967 128 T CB 1.618 70.678 68.868 0.320 0.000 0.960 128 T HN 0.862 nan 8.240 nan 0.000 0.441 129 S N 1.365 117.262 115.700 0.328 0.000 2.536 129 S HA 0.814 5.285 4.470 0.002 0.000 0.298 129 S C -0.837 173.868 174.600 0.176 0.000 1.083 129 S CA -0.778 57.541 58.200 0.199 0.000 0.995 129 S CB 1.515 64.856 63.200 0.235 0.000 1.058 129 S HN 0.432 nan 8.310 nan 0.000 0.488 130 V N 3.152 123.121 119.914 0.093 0.000 2.407 130 V HA 0.528 4.650 4.120 0.002 0.000 0.291 130 V C -0.877 175.221 176.094 0.007 0.000 1.018 130 V CA -0.715 61.640 62.300 0.092 0.000 0.842 130 V CB 1.219 33.138 31.823 0.159 0.000 0.996 130 V HN 0.949 nan 8.190 nan 0.000 0.426 131 N N 3.673 122.403 118.700 0.049 0.000 2.346 131 N HA 0.399 5.141 4.740 0.002 0.000 0.289 131 N C -0.799 174.665 175.510 -0.077 0.000 1.027 131 N CA -0.578 52.455 53.050 -0.030 0.000 0.864 131 N CB 3.106 41.633 38.487 0.067 0.000 1.370 131 N HN 0.743 nan 8.380 nan 0.000 0.481 132 E N 1.649 121.685 120.200 -0.274 0.000 2.242 132 E HA 0.525 4.876 4.350 0.002 0.000 0.275 132 E C -1.234 174.994 176.600 -0.619 0.000 1.002 132 E CA -0.344 55.889 56.400 -0.279 0.000 0.841 132 E CB 0.987 30.570 29.700 -0.196 0.000 1.109 132 E HN 0.316 nan 8.360 nan 0.000 0.394 133 F N 1.961 121.634 119.950 -0.461 0.000 2.613 133 F HA 0.396 4.925 4.527 0.002 0.000 0.314 133 F C -0.908 174.623 175.800 -0.448 0.000 1.075 133 F CA -1.057 56.609 58.000 -0.557 0.000 0.945 133 F CB 1.431 39.807 39.000 -1.040 0.000 1.310 133 F HN 0.300 nan 8.300 nan 0.000 0.467 134 L N 3.057 124.267 121.223 -0.021 0.000 2.305 134 L HA 0.480 4.822 4.340 0.002 0.000 0.284 134 L C -0.489 176.494 176.870 0.188 0.000 1.013 134 L CA -0.465 54.411 54.840 0.060 0.000 0.819 134 L CB 0.844 42.925 42.059 0.037 0.000 1.227 134 L HN 0.538 nan 8.230 nan 0.000 0.417 135 N N 3.752 122.623 118.700 0.285 0.000 2.452 135 N HA 0.073 4.814 4.740 0.002 0.000 0.266 135 N C 0.556 176.161 175.510 0.158 0.000 1.175 135 N CA 0.280 53.500 53.050 0.283 0.000 0.945 135 N CB 1.050 39.704 38.487 0.278 0.000 1.063 135 N HN 0.776 nan 8.380 nan 0.000 0.472 136 Q N 2.838 122.715 119.800 0.129 0.000 2.016 136 Q HA -0.136 4.205 4.340 0.002 0.000 0.200 136 Q C 0.550 176.590 176.000 0.067 0.000 0.978 136 Q CA 1.656 57.511 55.803 0.086 0.000 0.833 136 Q CB -0.019 28.764 28.738 0.075 0.000 0.895 136 Q HN 0.648 nan 8.270 nan 0.000 0.427 137 D N 0.702 121.139 120.400 0.061 0.000 2.117 137 D HA -0.131 4.511 4.640 0.002 0.000 0.197 137 D C 2.095 178.421 176.300 0.044 0.000 0.987 137 D CA 1.718 55.745 54.000 0.044 0.000 0.829 137 D CB -0.035 40.786 40.800 0.034 0.000 0.961 137 D HN 0.247 nan 8.370 nan 0.000 0.460 138 S N -1.363 114.371 115.700 0.057 0.000 2.458 138 S HA 0.225 4.697 4.470 0.002 0.000 0.223 138 S C 1.944 176.580 174.600 0.059 0.000 1.019 138 S CA 0.558 58.790 58.200 0.053 0.000 0.937 138 S CB 0.286 63.520 63.200 0.057 0.000 0.788 138 S HN 0.340 nan 8.310 nan 0.000 0.511 139 G N 1.306 110.150 108.800 0.072 0.000 2.159 139 G HA2 -0.247 3.714 3.960 0.002 0.000 0.256 139 G HA3 -0.247 3.714 3.960 0.002 0.000 0.256 139 G C -0.052 174.895 174.900 0.078 0.000 0.977 139 G CA 0.415 45.554 45.100 0.066 0.000 0.652 139 G HN 0.605 nan 8.290 nan 0.000 0.531 140 K N 0.072 120.537 120.400 0.108 0.000 2.095 140 K HA 0.660 4.981 4.320 0.002 0.000 0.252 140 K C 0.707 177.415 176.600 0.179 0.000 0.977 140 K CA -0.266 56.100 56.287 0.131 0.000 0.900 140 K CB 2.382 34.965 32.500 0.139 0.000 1.060 140 K HN 0.536 nan 8.250 nan 0.000 0.449 141 V N -0.544 119.464 119.914 0.158 0.000 2.837 141 V HA 0.640 4.762 4.120 0.002 0.000 0.310 141 V C -0.783 175.458 176.094 0.246 0.000 1.059 141 V CA -0.516 61.865 62.300 0.136 0.000 1.004 141 V CB 0.505 32.359 31.823 0.052 0.000 1.045 141 V HN 0.878 nan 8.190 nan 0.000 0.465 142 Y N -0.295 120.066 120.300 0.101 0.000 2.705 142 Y HA 0.877 5.428 4.550 0.002 0.000 0.332 142 Y C -0.574 175.386 175.900 0.099 0.000 1.221 142 Y CA -0.960 57.166 58.100 0.044 0.000 1.059 142 Y CB 1.270 39.672 38.460 -0.096 0.000 1.298 142 Y HN 0.631 nan 8.280 nan 0.000 0.459 143 T N 1.614 116.291 114.554 0.205 0.000 2.863 143 T HA 0.625 4.976 4.350 0.002 0.000 0.285 143 T C -1.431 173.414 174.700 0.242 0.000 1.009 143 T CA -0.698 61.501 62.100 0.165 0.000 0.989 143 T CB 1.778 70.715 68.868 0.114 0.000 1.004 143 T HN 0.590 nan 8.240 nan 0.000 0.455 144 V N 3.284 123.364 119.914 0.277 0.000 2.384 144 V HA 0.433 4.554 4.120 0.002 0.000 0.287 144 V C -0.179 176.019 176.094 0.172 0.000 1.020 144 V CA -0.727 61.697 62.300 0.207 0.000 0.850 144 V CB 1.625 33.568 31.823 0.200 0.000 0.987 144 V HN 0.705 nan 8.190 nan 0.000 0.436 145 V N 6.741 126.731 119.914 0.125 0.000 2.439 145 V HA 0.466 4.587 4.120 0.002 0.000 0.282 145 V C -0.071 176.080 176.094 0.096 0.000 1.039 145 V CA -0.442 61.932 62.300 0.123 0.000 0.913 145 V CB 1.560 33.453 31.823 0.117 0.000 0.983 145 V HN 0.611 nan 8.190 nan 0.000 0.460 146 L N 4.630 125.909 121.223 0.092 0.000 2.322 146 L HA 0.662 5.003 4.340 0.002 0.000 0.281 146 L C -0.205 176.686 176.870 0.036 0.000 1.014 146 L CA -0.298 54.523 54.840 -0.031 0.000 0.815 146 L CB 1.836 43.761 42.059 -0.223 0.000 1.247 146 L HN 0.687 nan 8.230 nan 0.000 0.421 147 E N 2.417 122.635 120.200 0.031 0.000 2.241 147 E HA 0.442 4.794 4.350 0.002 0.000 0.263 147 E C -1.197 175.474 176.600 0.118 0.000 0.882 147 E CA -0.462 56.036 56.400 0.163 0.000 0.769 147 E CB 1.812 31.645 29.700 0.221 0.000 1.185 147 E HN 0.624 nan 8.360 nan 0.000 0.415 148 S N 3.198 119.013 115.700 0.191 0.000 2.537 148 S HA 0.704 5.176 4.470 0.002 0.000 0.301 148 S C -0.812 173.831 174.600 0.072 0.000 1.092 148 S CA -0.704 57.545 58.200 0.082 0.000 1.048 148 S CB 0.807 64.096 63.200 0.148 0.000 1.053 148 S HN 0.543 nan 8.310 nan 0.000 0.501 149 Y N -1.419 118.824 120.300 -0.094 0.000 2.609 149 Y HA 0.863 5.414 4.550 0.002 0.000 0.342 149 Y C -0.860 174.891 175.900 -0.249 0.000 1.058 149 Y CA -1.062 56.871 58.100 -0.277 0.000 1.055 149 Y CB 1.196 39.440 38.460 -0.361 0.000 1.292 149 Y HN 0.616 nan 8.280 nan 0.000 0.476 150 T N 2.184 116.667 114.554 -0.118 0.000 2.893 150 T HA 0.668 5.019 4.350 0.002 0.000 0.293 150 T C -1.676 173.035 174.700 0.018 0.000 1.027 150 T CA -0.728 61.344 62.100 -0.046 0.000 0.988 150 T CB 1.746 70.580 68.868 -0.057 0.000 1.043 150 T HN 0.826 nan 8.240 nan 0.000 0.461 151 V N 1.709 121.705 119.914 0.136 0.000 3.048 151 V HA 0.412 4.533 4.120 0.002 0.000 0.303 151 V C -1.587 174.582 176.094 0.126 0.000 1.214 151 V CA -0.945 61.447 62.300 0.152 0.000 0.984 151 V CB 2.485 34.467 31.823 0.266 0.000 1.054 151 V HN 0.890 nan 8.190 nan 0.000 0.430 152 D N 3.939 124.403 120.400 0.108 0.000 2.382 152 D HA 0.372 5.013 4.640 0.002 0.000 0.245 152 D C 0.124 176.479 176.300 0.091 0.000 1.120 152 D CA 0.452 54.505 54.000 0.088 0.000 0.890 152 D CB 1.025 41.872 40.800 0.080 0.000 1.201 152 D HN 0.475 nan 8.370 nan 0.000 0.433 153 I N 3.938 124.553 120.570 0.075 0.000 2.379 153 I HA 0.129 4.300 4.170 0.002 0.000 0.290 153 I C -1.873 174.276 176.117 0.054 0.000 1.063 153 I CA -1.639 59.701 61.300 0.067 0.000 1.351 153 I CB 0.395 38.428 38.000 0.055 0.000 1.410 153 I HN 0.062 nan 8.210 nan 0.000 0.505 154 P HA 0.063 nan 4.420 nan 0.000 0.272 154 P C -0.495 176.820 177.300 0.025 0.000 1.223 154 P CA -0.387 62.735 63.100 0.037 0.000 0.784 154 P CB 0.439 32.155 31.700 0.026 0.000 0.923 155 E N 1.113 121.326 120.200 0.021 0.000 2.415 155 E HA 0.208 4.560 4.350 0.002 0.000 0.263 155 E C 1.488 178.091 176.600 0.006 0.000 0.995 155 E CA 1.239 57.648 56.400 0.014 0.000 0.915 155 E CB -0.043 29.664 29.700 0.013 0.000 0.951 155 E HN 0.801 nan 8.360 nan 0.000 0.449 156 G N 3.362 112.165 108.800 0.004 0.000 2.217 156 G HA2 -0.260 3.702 3.960 0.002 0.000 0.246 156 G HA3 -0.260 3.702 3.960 0.002 0.000 0.246 156 G C 0.400 175.297 174.900 -0.005 0.000 0.990 156 G CA 0.036 45.135 45.100 -0.003 0.000 0.627 156 G HN 0.478 nan 8.290 nan 0.000 0.522 157 N N 1.056 119.756 118.700 0.000 0.000 2.508 157 N HA 0.628 5.369 4.740 0.002 0.000 0.285 157 N C 0.507 176.025 175.510 0.013 0.000 1.144 157 N CA 0.510 53.561 53.050 0.002 0.000 0.978 157 N CB 1.303 39.795 38.487 0.008 0.000 1.180 157 N HN 0.503 nan 8.380 nan 0.000 0.484 158 T N -2.922 111.641 114.554 0.015 0.000 2.934 158 T HA 0.250 4.601 4.350 0.002 0.000 0.283 158 T C 1.016 175.736 174.700 0.033 0.000 1.005 158 T CA -0.662 61.450 62.100 0.021 0.000 1.041 158 T CB 1.478 70.356 68.868 0.018 0.000 1.042 158 T HN 0.573 nan 8.240 nan 0.000 0.505 159 E N 0.418 120.638 120.200 0.033 0.000 2.077 159 E HA -0.239 4.112 4.350 0.002 0.000 0.193 159 E C 1.876 178.505 176.600 0.048 0.000 0.989 159 E CA 1.506 57.930 56.400 0.041 0.000 0.800 159 E CB -0.059 29.658 29.700 0.029 0.000 0.746 159 E HN 0.885 nan 8.360 nan 0.000 0.452 160 E N -0.046 120.177 120.200 0.038 0.000 2.077 160 E HA -0.218 4.133 4.350 0.002 0.000 0.193 160 E C 1.370 178.005 176.600 0.058 0.000 0.989 160 E CA 1.573 57.998 56.400 0.041 0.000 0.800 160 E CB 0.046 29.764 29.700 0.030 0.000 0.746 160 E HN 0.276 nan 8.360 nan 0.000 0.452 161 D N -0.313 120.119 120.400 0.054 0.000 2.149 161 D HA -0.080 4.562 4.640 0.002 0.000 0.201 161 D C 1.893 178.257 176.300 0.107 0.000 0.972 161 D CA 1.350 55.389 54.000 0.064 0.000 0.835 161 D CB -0.443 40.376 40.800 0.031 0.000 0.966 161 D HN 0.156 nan 8.370 nan 0.000 0.476 162 T N 0.738 115.354 114.554 0.103 0.000 2.708 162 T HA -0.168 4.183 4.350 0.002 0.000 0.266 162 T C 1.843 176.661 174.700 0.196 0.000 1.037 162 T CA 1.323 63.515 62.100 0.153 0.000 1.146 162 T CB -0.058 68.885 68.868 0.125 0.000 0.865 162 T HN 0.150 nan 8.240 nan 0.000 0.435 163 K N 0.669 121.167 120.400 0.164 0.000 2.057 163 K HA -0.027 4.294 4.320 0.002 0.000 0.207 163 K C 2.421 179.121 176.600 0.167 0.000 1.049 163 K CA 1.226 57.627 56.287 0.191 0.000 0.931 163 K CB -0.251 32.319 32.500 0.116 0.000 0.714 163 K HN 0.286 nan 8.250 nan 0.000 0.440 164 M N -0.009 119.673 119.600 0.136 0.000 2.117 164 M HA -0.160 4.321 4.480 0.002 0.000 0.262 164 M C 1.883 178.269 176.300 0.142 0.000 1.065 164 M CA 1.548 56.920 55.300 0.119 0.000 1.114 164 M CB -0.180 32.481 32.600 0.101 0.000 1.361 164 M HN 0.237 nan 8.290 nan 0.000 0.408 165 F N 0.320 120.282 119.950 0.021 0.000 2.075 165 F HA -0.156 4.372 4.527 0.002 0.000 0.297 165 F C 1.835 177.623 175.800 -0.021 0.000 1.113 165 F CA 1.802 59.797 58.000 -0.008 0.000 1.218 165 F CB -0.746 38.236 39.000 -0.030 0.000 0.984 165 F HN -0.070 nan 8.300 nan 0.000 0.472 166 V N 0.511 120.314 119.914 -0.185 0.000 2.427 166 V HA -0.260 3.861 4.120 0.002 0.000 0.248 166 V C 2.091 178.030 176.094 -0.259 0.000 1.051 166 V CA 2.034 64.089 62.300 -0.408 0.000 1.048 166 V CB -0.825 30.728 31.823 -0.450 0.000 0.666 166 V HN 0.245 nan 8.190 nan 0.000 0.456 167 D N 0.276 120.680 120.400 0.006 0.000 2.104 167 D HA -0.155 4.486 4.640 0.002 0.000 0.194 167 D C 2.320 178.628 176.300 0.013 0.000 0.994 167 D CA 1.994 56.057 54.000 0.105 0.000 0.830 167 D CB -0.464 40.411 40.800 0.126 0.000 0.959 167 D HN 0.391 nan 8.370 nan 0.000 0.452 168 T N 0.193 114.722 114.554 -0.042 0.000 2.708 168 T HA -0.101 4.251 4.350 0.002 0.000 0.266 168 T C 2.222 176.885 174.700 -0.062 0.000 1.037 168 T CA 0.936 63.014 62.100 -0.036 0.000 1.146 168 T CB -0.385 68.466 68.868 -0.027 0.000 0.865 168 T HN -0.027 nan 8.240 nan 0.000 0.435 169 V N 1.191 120.987 119.914 -0.197 0.000 2.343 169 V HA -0.137 3.984 4.120 0.002 0.000 0.247 169 V C 2.675 178.761 176.094 -0.014 0.000 1.051 169 V CA 1.263 63.484 62.300 -0.131 0.000 1.036 169 V CB -0.692 30.922 31.823 -0.349 0.000 0.654 169 V HN 0.308 nan 8.190 nan 0.000 0.451 170 V N 0.174 120.067 119.914 -0.036 0.000 2.295 170 V HA -0.281 3.840 4.120 0.002 0.000 0.246 170 V C 2.489 178.646 176.094 0.104 0.000 1.049 170 V CA 2.346 64.688 62.300 0.070 0.000 1.024 170 V CB -0.711 31.184 31.823 0.121 0.000 0.648 170 V HN 0.533 nan 8.190 nan 0.000 0.447 171 K N 0.507 120.957 120.400 0.083 0.000 2.057 171 K HA -0.125 4.196 4.320 0.002 0.000 0.207 171 K C 1.905 178.564 176.600 0.098 0.000 1.049 171 K CA 1.683 58.021 56.287 0.085 0.000 0.931 171 K CB -0.623 31.915 32.500 0.064 0.000 0.714 171 K HN 0.413 nan 8.250 nan 0.000 0.440 172 L N 0.675 121.959 121.223 0.102 0.000 2.083 172 L HA -0.193 4.148 4.340 0.002 0.000 0.209 172 L C 1.929 178.945 176.870 0.244 0.000 1.083 172 L CA 1.207 56.136 54.840 0.148 0.000 0.752 172 L CB -0.568 41.548 42.059 0.095 0.000 0.899 172 L HN 0.259 nan 8.230 nan 0.000 0.433 173 N N 0.060 118.879 118.700 0.199 0.000 2.188 173 N HA -0.125 4.616 4.740 0.002 0.000 0.184 173 N C 1.912 177.503 175.510 0.134 0.000 1.018 173 N CA 1.161 54.280 53.050 0.115 0.000 0.858 173 N CB -0.267 38.283 38.487 0.105 0.000 0.989 173 N HN 0.294 nan 8.380 nan 0.000 0.426 174 L N 0.900 122.209 121.223 0.143 0.000 2.141 174 L HA -0.118 4.223 4.340 0.002 0.000 0.209 174 L C 2.214 179.147 176.870 0.105 0.000 1.094 174 L CA 0.930 55.847 54.840 0.128 0.000 0.763 174 L CB -0.326 41.803 42.059 0.117 0.000 0.908 174 L HN 0.195 nan 8.230 nan 0.000 0.437 175 Q N -0.101 119.763 119.800 0.108 0.000 2.119 175 Q HA -0.233 4.109 4.340 0.002 0.000 0.201 175 Q C 2.191 178.247 176.000 0.094 0.000 0.972 175 Q CA 1.315 57.176 55.803 0.098 0.000 0.847 175 Q CB -0.009 28.788 28.738 0.100 0.000 0.903 175 Q HN 0.367 nan 8.270 nan 0.000 0.433 176 K N 0.627 121.082 120.400 0.092 0.000 2.103 176 K HA -0.142 4.179 4.320 0.002 0.000 0.204 176 K C 2.050 178.676 176.600 0.043 0.000 1.052 176 K CA 0.538 56.840 56.287 0.024 0.000 0.945 176 K CB -0.015 32.365 32.500 -0.199 0.000 0.722 176 K HN 0.094 nan 8.250 nan 0.000 0.443 177 L N 0.960 122.234 121.223 0.085 0.000 2.042 177 L HA -0.074 4.267 4.340 0.002 0.000 0.210 177 L C 2.083 178.982 176.870 0.048 0.000 1.076 177 L CA 2.360 57.245 54.840 0.076 0.000 0.749 177 L CB -1.061 41.030 42.059 0.054 0.000 0.893 177 L HN 0.254 nan 8.230 nan 0.000 0.432 178 G N -0.900 107.936 108.800 0.060 0.000 2.446 178 G HA2 -0.240 3.722 3.960 0.002 0.000 0.217 178 G HA3 -0.240 3.722 3.960 0.002 0.000 0.217 178 G C 1.532 176.468 174.900 0.060 0.000 1.168 178 G CA 1.270 46.408 45.100 0.063 0.000 0.771 178 G HN 0.355 nan 8.290 nan 0.000 0.551 179 V N 1.632 121.579 119.914 0.055 0.000 2.287 179 V HA -0.161 3.960 4.120 0.002 0.000 0.248 179 V C 3.348 179.464 176.094 0.037 0.000 1.053 179 V CA 2.110 64.437 62.300 0.046 0.000 1.027 179 V CB -1.006 30.842 31.823 0.041 0.000 0.646 179 V HN 0.503 nan 8.190 nan 0.000 0.447 180 A N 0.052 122.891 122.820 0.033 0.000 1.883 180 A HA -0.151 4.170 4.320 0.002 0.000 0.217 180 A C 2.395 179.994 177.584 0.025 0.000 1.186 180 A CA 2.273 54.325 52.037 0.025 0.000 0.624 180 A CB -0.815 18.202 19.000 0.028 0.000 0.822 180 A HN 0.598 nan 8.150 nan 0.000 0.444 181 A N -0.683 122.155 122.820 0.030 0.000 2.014 181 A HA -0.009 4.312 4.320 0.002 0.000 0.218 181 A C 2.287 179.899 177.584 0.047 0.000 1.163 181 A CA 2.207 54.265 52.037 0.034 0.000 0.652 181 A CB -0.977 18.047 19.000 0.040 0.000 0.808 181 A HN 0.763 nan 8.150 nan 0.000 0.449 182 T N -3.635 110.951 114.554 0.054 0.000 3.057 182 T HA 0.103 4.454 4.350 0.002 0.000 0.254 182 T C 1.290 176.017 174.700 0.044 0.000 1.094 182 T CA 1.329 63.465 62.100 0.061 0.000 1.088 182 T CB -0.029 68.886 68.868 0.078 0.000 0.934 182 T HN 0.745 nan 8.240 nan 0.000 0.497 183 S N -0.616 115.104 115.700 0.034 0.000 2.733 183 S HA 0.664 5.136 4.470 0.002 0.000 0.270 183 S C 0.424 175.035 174.600 0.018 0.000 1.062 183 S CA -0.138 58.077 58.200 0.025 0.000 1.256 183 S CB 0.096 63.310 63.200 0.024 0.000 1.187 183 S HN 0.692 nan 8.310 nan 0.000 0.666 184 A N 2.348 125.178 122.820 0.017 0.000 2.294 184 A HA 0.867 5.188 4.320 0.002 0.000 0.330 184 A C -2.776 174.814 177.584 0.010 0.000 1.133 184 A CA -1.725 50.319 52.037 0.011 0.000 0.836 184 A CB -0.300 18.706 19.000 0.009 0.000 1.190 184 A HN 0.293 nan 8.150 nan 0.000 0.492 185 P HA 0.216 nan 4.420 nan 0.000 0.269 185 P C -0.138 177.164 177.300 0.002 0.000 1.215 185 P CA 0.188 63.290 63.100 0.004 0.000 0.780 185 P CB 0.288 31.989 31.700 0.001 0.000 0.898 186 M N 0.823 120.424 119.600 0.002 0.000 2.198 186 M HA 0.274 4.755 4.480 0.002 0.000 0.315 186 M C 1.293 177.589 176.300 -0.007 0.000 1.134 186 M CA 0.007 55.306 55.300 -0.002 0.000 1.171 186 M CB -0.032 32.569 32.600 0.001 0.000 1.413 186 M HN 0.554 nan 8.290 nan 0.000 0.467 187 H N -0.275 118.786 119.070 -0.014 0.000 2.509 187 H HA 0.658 5.216 4.556 0.002 0.000 0.359 187 H C 0.183 175.502 175.328 -0.014 0.000 1.253 187 H CA -0.129 55.910 56.048 -0.016 0.000 1.373 187 H CB 0.304 nan 29.762 nan 0.000 1.555 187 H HN 1.014 nan 8.280 nan 0.000 0.586 188 D N 0.000 120.392 120.400 -0.013 0.000 6.856 188 D HA 0.000 4.641 4.640 0.002 0.000 0.175 188 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 188 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 188 D HN 0.000 nan 8.370 nan 0.000 0.683