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 1nmp_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKNTELEQLI NEKLNSAAIS DYAPNGLQVE GKETVQKIVT GVTASQALLD DATA SEQUENCE EAVRLGADAV IVHHGYFWKG ESPVIRGMKR NRLKTLLAND INLYGWHLPL DATA SEQUENCE DAHPELGNNA QLAALLGITV MGEIEPLVPW GELTMPVPGL ELASWIEARL DATA SEQUENCE GRKPLWCGDT GPEVVQRVAW CTGGGQSFID SAARFGVDAF ITGEVSEQTI DATA SEQUENCE HSAREQGLHF YAAGHHATER GGIRALSEWL NENTDLDVTF IDIPNPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 K N 2.068 122.504 120.400 0.060 0.000 2.298 2 K HA 0.178 4.498 4.320 0.000 0.000 0.280 2 K C 0.963 177.631 176.600 0.113 0.000 1.032 2 K CA 0.045 56.376 56.287 0.073 0.000 0.958 2 K CB 0.759 33.294 32.500 0.059 0.000 0.978 2 K HN 0.731 nan 8.250 nan 0.000 0.472 3 N N 2.812 121.593 118.700 0.135 0.000 2.096 3 N HA -0.273 4.467 4.740 0.000 0.000 0.195 3 N C 1.106 176.780 175.510 0.274 0.000 1.017 3 N CA 2.672 55.859 53.050 0.229 0.000 0.870 3 N CB -1.269 37.316 38.487 0.163 0.000 1.024 3 N HN 0.735 nan 8.380 nan 0.000 0.434 4 T N -2.879 111.776 114.554 0.169 0.000 2.995 4 T HA 0.028 4.379 4.350 0.000 0.000 0.269 4 T C 1.694 176.488 174.700 0.156 0.000 1.091 4 T CA 1.018 63.213 62.100 0.159 0.000 1.128 4 T CB -0.229 68.695 68.868 0.095 0.000 0.891 4 T HN 0.308 nan 8.240 nan 0.000 0.492 5 E N 0.523 120.799 120.200 0.128 0.000 2.046 5 E HA 0.020 4.370 4.350 0.000 0.000 0.190 5 E C 1.987 178.651 176.600 0.105 0.000 0.982 5 E CA 0.775 57.234 56.400 0.098 0.000 0.800 5 E CB -0.211 29.532 29.700 0.070 0.000 0.756 5 E HN 0.344 nan 8.360 nan 0.000 0.449 6 L N 1.579 122.871 121.223 0.114 0.000 2.083 6 L HA -0.196 4.144 4.340 0.000 0.000 0.209 6 L C 2.134 179.060 176.870 0.094 0.000 1.083 6 L CA 1.906 56.780 54.840 0.057 0.000 0.752 6 L CB -0.350 41.708 42.059 -0.001 0.000 0.899 6 L HN 0.116 nan 8.230 nan 0.000 0.433 7 E N -0.905 119.454 120.200 0.265 0.000 2.070 7 E HA -0.334 4.016 4.350 0.000 0.000 0.197 7 E C 2.212 178.992 176.600 0.301 0.000 1.004 7 E CA 1.753 58.413 56.400 0.432 0.000 0.805 7 E CB -0.255 29.715 29.700 0.450 0.000 0.744 7 E HN 0.727 nan 8.360 nan 0.000 0.451 8 Q N 0.148 120.063 119.800 0.192 0.000 2.119 8 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 8 Q C 2.378 178.423 176.000 0.074 0.000 0.972 8 Q CA 1.002 56.882 55.803 0.128 0.000 0.847 8 Q CB -0.039 28.758 28.738 0.099 0.000 0.903 8 Q HN 0.326 nan 8.270 nan 0.000 0.433 9 L N 0.770 122.031 121.223 0.063 0.000 1.994 9 L HA -0.170 4.170 4.340 0.000 0.000 0.208 9 L C 2.091 178.926 176.870 -0.058 0.000 1.071 9 L CA 1.730 56.596 54.840 0.043 0.000 0.745 9 L CB -0.373 41.734 42.059 0.080 0.000 0.892 9 L HN 0.276 nan 8.230 nan 0.000 0.431 10 I N -0.340 120.128 120.570 -0.169 0.000 2.394 10 I HA -0.228 3.942 4.170 0.000 0.000 0.251 10 I C 1.908 177.716 176.117 -0.515 0.000 1.136 10 I CA 0.727 61.711 61.300 -0.527 0.000 1.425 10 I CB -0.592 36.827 38.000 -0.967 0.000 1.079 10 I HN 0.355 nan 8.210 nan 0.000 0.425 11 N N 0.883 119.507 118.700 -0.125 0.000 2.223 11 N HA -0.173 4.567 4.740 0.000 0.000 0.185 11 N C 1.740 177.219 175.510 -0.052 0.000 1.016 11 N CA 1.243 54.324 53.050 0.052 0.000 0.863 11 N CB -0.050 38.564 38.487 0.211 0.000 0.983 11 N HN 0.460 nan 8.380 nan 0.000 0.429 12 E N 0.024 120.174 120.200 -0.084 0.000 2.086 12 E HA -0.073 4.277 4.350 0.000 0.000 0.190 12 E C 1.694 178.194 176.600 -0.166 0.000 0.975 12 E CA 0.569 56.922 56.400 -0.079 0.000 0.813 12 E CB 0.113 29.794 29.700 -0.032 0.000 0.768 12 E HN 0.080 nan 8.360 nan 0.000 0.457 13 K N 0.881 121.102 120.400 -0.299 0.000 2.147 13 K HA -0.080 4.240 4.320 0.000 0.000 0.205 13 K C 1.440 177.714 176.600 -0.543 0.000 1.049 13 K CA 1.161 57.155 56.287 -0.488 0.000 0.936 13 K CB 0.011 31.981 32.500 -0.882 0.000 0.722 13 K HN 0.094 nan 8.250 nan 0.000 0.446 14 L N 0.451 121.379 121.223 -0.492 0.000 2.607 14 L HA 0.147 4.487 4.340 0.000 0.000 0.228 14 L C -0.204 176.597 176.870 -0.115 0.000 1.123 14 L CA -0.173 54.433 54.840 -0.389 0.000 0.890 14 L CB -0.335 41.428 42.059 -0.492 0.000 1.103 14 L HN 0.244 nan 8.230 nan 0.000 0.468 15 N N 0.306 118.958 118.700 -0.081 0.000 2.727 15 N HA -0.228 4.513 4.740 0.000 0.000 0.249 15 N C 1.341 176.869 175.510 0.030 0.000 1.048 15 N CA 0.989 54.034 53.050 -0.008 0.000 0.714 15 N CB -0.898 37.594 38.487 0.009 0.000 0.959 15 N HN 0.319 nan 8.380 nan 0.000 0.544 16 S N 0.121 115.856 115.700 0.059 0.000 2.356 16 S HA -0.034 4.436 4.470 0.000 0.000 0.223 16 S C 1.998 176.669 174.600 0.119 0.000 1.032 16 S CA 1.328 59.618 58.200 0.150 0.000 1.005 16 S CB -0.002 63.399 63.200 0.336 0.000 0.867 16 S HN 0.592 nan 8.310 nan 0.000 0.449 17 A N 0.629 123.508 122.820 0.097 0.000 2.131 17 A HA 0.265 4.585 4.320 0.000 0.000 0.220 17 A C 1.987 179.599 177.584 0.047 0.000 1.158 17 A CA 1.521 53.599 52.037 0.070 0.000 0.665 17 A CB -0.823 18.212 19.000 0.059 0.000 0.795 17 A HN 0.762 nan 8.150 nan 0.000 0.460 18 A N -0.902 121.943 122.820 0.042 0.000 2.370 18 A HA 0.537 4.857 4.320 0.000 0.000 0.238 18 A C 0.383 177.983 177.584 0.026 0.000 1.289 18 A CA -0.017 52.037 52.037 0.028 0.000 0.885 18 A CB -0.320 18.692 19.000 0.021 0.000 0.961 18 A HN 0.374 nan 8.150 nan 0.000 0.499 19 I N 1.329 121.921 120.570 0.036 0.000 2.468 19 I HA 0.153 4.323 4.170 0.000 0.000 0.284 19 I C 0.108 176.235 176.117 0.017 0.000 1.038 19 I CA -0.523 60.794 61.300 0.029 0.000 1.083 19 I CB 2.079 40.108 38.000 0.049 0.000 1.223 19 I HN 0.220 nan 8.210 nan 0.000 0.443 20 S N 3.931 119.626 115.700 -0.008 0.000 2.531 20 S HA 0.353 4.823 4.470 0.000 0.000 0.279 20 S C -0.542 174.009 174.600 -0.081 0.000 1.305 20 S CA -0.433 57.749 58.200 -0.030 0.000 1.058 20 S CB 1.521 64.702 63.200 -0.032 0.000 0.899 20 S HN 0.564 nan 8.310 nan 0.000 0.493 21 D N 0.509 120.868 120.400 -0.069 0.000 2.585 21 D HA 0.334 4.974 4.640 0.000 0.000 0.254 21 D C -0.300 175.964 176.300 -0.060 0.000 1.067 21 D CA -0.760 53.190 54.000 -0.084 0.000 1.090 21 D CB 1.013 41.867 40.800 0.089 0.000 1.408 21 D HN 0.566 nan 8.370 nan 0.000 0.554 22 Y N -0.311 120.149 120.300 0.266 0.000 2.490 22 Y HA 0.497 5.047 4.550 0.000 0.000 0.281 22 Y C 0.675 176.644 175.900 0.115 0.000 1.174 22 Y CA -0.009 58.243 58.100 0.254 0.000 1.295 22 Y CB 0.257 38.965 38.460 0.413 0.000 1.062 22 Y HN 0.308 nan 8.280 nan 0.000 0.522 23 A N -0.812 122.024 122.820 0.026 0.000 2.610 23 A HA 0.631 4.951 4.320 0.000 0.000 0.291 23 A C -3.003 174.453 177.584 -0.213 0.000 1.086 23 A CA -1.762 50.092 52.037 -0.306 0.000 0.677 23 A CB 0.566 18.870 19.000 -1.159 0.000 1.278 23 A HN -0.170 nan 8.150 nan 0.000 0.414 24 P HA 0.179 nan 4.420 nan 0.000 0.267 24 P C -0.766 176.408 177.300 -0.209 0.000 1.209 24 P CA 0.088 63.101 63.100 -0.146 0.000 0.763 24 P CB 0.305 31.937 31.700 -0.113 0.000 0.816 25 N N 2.064 120.653 118.700 -0.185 0.000 2.487 25 N HA 0.597 5.337 4.740 0.000 0.000 0.292 25 N C 0.753 175.981 175.510 -0.469 0.000 1.108 25 N CA 0.306 53.145 53.050 -0.353 0.000 0.956 25 N CB 1.721 40.126 38.487 -0.136 0.000 1.176 25 N HN 0.633 nan 8.380 nan 0.000 0.484 26 G N 0.433 108.614 108.800 -1.033 0.000 2.384 26 G HA2 -0.176 3.784 3.960 0.000 0.000 0.200 26 G HA3 -0.176 3.784 3.960 0.000 0.000 0.200 26 G C -1.067 173.578 174.900 -0.424 0.000 1.205 26 G CA -0.837 43.867 45.100 -0.660 0.000 1.116 26 G HN 0.472 nan 8.290 nan 0.000 0.547 27 L N 1.844 122.971 121.223 -0.161 0.000 2.369 27 L HA 0.305 4.645 4.340 0.000 0.000 0.279 27 L C 1.513 178.223 176.870 -0.267 0.000 1.108 27 L CA 0.202 54.821 54.840 -0.369 0.000 0.852 27 L CB 0.955 42.833 42.059 -0.302 0.000 1.169 27 L HN 0.836 nan 8.230 nan 0.000 0.452 28 Q N 2.942 122.589 119.800 -0.255 0.000 2.349 28 Q HA 0.151 4.491 4.340 0.000 0.000 0.209 28 Q C -0.590 175.437 176.000 0.045 0.000 0.920 28 Q CA 0.467 56.242 55.803 -0.046 0.000 0.901 28 Q CB 1.103 29.852 28.738 0.019 0.000 1.021 28 Q HN 0.510 nan 8.270 nan 0.000 0.519 29 V N 1.395 121.269 119.914 -0.067 0.000 2.524 29 V HA 0.192 4.312 4.120 0.000 0.000 0.297 29 V C -0.612 175.420 176.094 -0.103 0.000 1.035 29 V CA -0.880 61.418 62.300 -0.003 0.000 0.867 29 V CB 1.746 33.618 31.823 0.082 0.000 1.004 29 V HN 0.131 nan 8.190 nan 0.000 0.426 30 E N 2.515 122.664 120.200 -0.086 0.000 2.383 30 E HA 0.545 4.895 4.350 0.000 0.000 0.264 30 E C 0.357 176.925 176.600 -0.054 0.000 1.050 30 E CA 0.465 56.808 56.400 -0.094 0.000 0.896 30 E CB 1.392 31.053 29.700 -0.065 0.000 0.982 30 E HN 0.865 nan 8.360 nan 0.000 0.424 31 G N 2.646 111.417 108.800 -0.048 0.000 3.195 31 G HA2 0.224 4.184 3.960 0.000 0.000 0.217 31 G HA3 0.224 4.184 3.960 0.000 0.000 0.217 31 G C -1.066 173.837 174.900 0.005 0.000 1.166 31 G CA -0.756 44.337 45.100 -0.011 0.000 0.812 31 G HN 0.632 nan 8.290 nan 0.000 0.617 32 K N 0.248 120.661 120.400 0.021 0.000 2.414 32 K HA 0.135 4.455 4.320 0.000 0.000 0.272 32 K C 0.789 177.410 176.600 0.035 0.000 0.993 32 K CA 0.498 56.801 56.287 0.027 0.000 0.964 32 K CB 1.926 34.445 32.500 0.032 0.000 0.925 32 K HN 0.657 nan 8.250 nan 0.000 0.487 33 E N 2.102 122.321 120.200 0.033 0.000 2.110 33 E HA -0.110 4.240 4.350 0.000 0.000 0.193 33 E C -0.345 176.288 176.600 0.055 0.000 0.988 33 E CA 1.018 57.443 56.400 0.041 0.000 0.804 33 E CB 0.206 29.925 29.700 0.032 0.000 0.745 33 E HN 0.682 nan 8.360 nan 0.000 0.458 34 T N 1.558 116.142 114.554 0.049 0.000 2.728 34 T HA 0.349 4.699 4.350 0.000 0.000 0.296 34 T C -0.733 174.004 174.700 0.061 0.000 0.940 34 T CA -0.523 61.608 62.100 0.051 0.000 1.013 34 T CB 1.598 70.488 68.868 0.037 0.000 0.912 34 T HN -0.099 nan 8.240 nan 0.000 0.484 35 V N 4.022 123.980 119.914 0.074 0.000 2.483 35 V HA 0.423 4.543 4.120 0.000 0.000 0.295 35 V C 0.520 176.649 176.094 0.058 0.000 1.035 35 V CA -0.346 62.004 62.300 0.084 0.000 0.896 35 V CB 1.738 33.638 31.823 0.127 0.000 0.986 35 V HN 0.841 nan 8.190 nan 0.000 0.447 36 Q N 3.517 123.348 119.800 0.052 0.000 2.521 36 Q HA 0.272 4.612 4.340 0.000 0.000 0.215 36 Q C 0.502 176.523 176.000 0.034 0.000 0.750 36 Q CA 0.436 56.260 55.803 0.034 0.000 0.945 36 Q CB 0.414 29.168 28.738 0.026 0.000 1.320 36 Q HN 0.619 nan 8.270 nan 0.000 0.501 37 K N 1.056 121.481 120.400 0.042 0.000 2.185 37 K HA 0.588 4.908 4.320 0.000 0.000 0.269 37 K C -1.062 175.573 176.600 0.060 0.000 0.987 37 K CA -0.399 55.913 56.287 0.042 0.000 0.865 37 K CB 0.736 33.258 32.500 0.036 0.000 1.090 37 K HN 0.237 nan 8.250 nan 0.000 0.450 38 I N 3.806 124.413 120.570 0.061 0.000 2.582 38 I HA 0.338 4.508 4.170 0.000 0.000 0.292 38 I C -0.863 175.304 176.117 0.084 0.000 1.066 38 I CA -1.391 59.959 61.300 0.083 0.000 1.053 38 I CB 2.103 40.150 38.000 0.079 0.000 1.241 38 I HN 0.273 nan 8.210 nan 0.000 0.421 39 V N 3.795 123.767 119.914 0.095 0.000 2.555 39 V HA 0.623 4.743 4.120 0.000 0.000 0.302 39 V C 0.155 176.324 176.094 0.125 0.000 1.038 39 V CA -0.257 62.097 62.300 0.090 0.000 0.887 39 V CB 2.243 34.105 31.823 0.066 0.000 0.991 39 V HN 0.959 nan 8.190 nan 0.000 0.434 40 T N 1.117 115.766 114.554 0.158 0.000 2.907 40 T HA 0.977 5.328 4.350 0.000 0.000 0.290 40 T C -0.224 174.631 174.700 0.259 0.000 1.066 40 T CA -0.231 62.005 62.100 0.225 0.000 1.012 40 T CB 2.234 71.264 68.868 0.270 0.000 1.184 40 T HN 1.298 nan 8.240 nan 0.000 0.522 41 G N -0.430 108.560 108.800 0.316 0.000 2.441 41 G HA2 0.456 4.416 3.960 0.000 0.000 0.294 41 G HA3 0.456 4.416 3.960 0.000 0.000 0.294 41 G C 0.207 175.318 174.900 0.352 0.000 1.393 41 G CA -0.073 45.220 45.100 0.321 0.000 0.796 41 G HN 0.772 nan 8.290 nan 0.000 0.494 42 V N -0.222 119.910 119.914 0.363 0.000 2.358 42 V HA 0.112 4.232 4.120 0.000 0.000 0.246 42 V C 1.337 177.613 176.094 0.304 0.000 1.047 42 V CA 2.246 64.734 62.300 0.313 0.000 1.035 42 V CB -0.367 31.656 31.823 0.333 0.000 0.658 42 V HN 0.741 nan 8.190 nan 0.000 0.452 43 T N -0.666 114.068 114.554 0.301 0.000 2.912 43 T HA 0.617 4.967 4.350 0.000 0.000 0.299 43 T C -0.161 174.661 174.700 0.204 0.000 1.052 43 T CA 0.061 62.337 62.100 0.293 0.000 0.996 43 T CB 1.728 70.780 68.868 0.307 0.000 1.070 43 T HN 0.234 nan 8.240 nan 0.000 0.465 44 A N 2.685 125.604 122.820 0.165 0.000 3.051 44 A HA 0.475 4.795 4.320 0.000 0.000 0.257 44 A C 1.085 178.798 177.584 0.215 0.000 1.785 44 A CA -0.541 51.570 52.037 0.123 0.000 1.420 44 A CB -1.111 17.834 19.000 -0.090 0.000 1.063 44 A HN 0.803 nan 8.150 nan 0.000 0.630 45 S N -0.190 115.604 115.700 0.158 0.000 2.634 45 S HA 0.189 4.660 4.470 0.000 0.000 0.261 45 S C 1.056 175.712 174.600 0.095 0.000 1.271 45 S CA 0.221 58.492 58.200 0.119 0.000 0.985 45 S CB 0.665 63.911 63.200 0.077 0.000 0.968 45 S HN 0.551 nan 8.310 nan 0.000 0.568 46 Q N 0.648 120.481 119.800 0.055 0.000 2.167 46 Q HA 0.069 4.409 4.340 0.000 0.000 0.202 46 Q C 2.061 178.081 176.000 0.035 0.000 0.970 46 Q CA 1.818 57.646 55.803 0.042 0.000 0.855 46 Q CB -0.958 27.789 28.738 0.016 0.000 0.911 46 Q HN 0.883 nan 8.270 nan 0.000 0.438 47 A N 0.377 123.213 122.820 0.026 0.000 1.898 47 A HA -0.130 4.190 4.320 0.000 0.000 0.216 47 A C 2.059 179.656 177.584 0.022 0.000 1.181 47 A CA 1.222 53.268 52.037 0.015 0.000 0.620 47 A CB -0.771 18.230 19.000 0.002 0.000 0.819 47 A HN 0.498 nan 8.150 nan 0.000 0.442 48 L N -0.996 120.250 121.223 0.038 0.000 2.017 48 L HA -0.155 4.185 4.340 0.000 0.000 0.208 48 L C 2.468 179.366 176.870 0.046 0.000 1.073 48 L CA 1.327 56.191 54.840 0.040 0.000 0.745 48 L CB -0.446 41.653 42.059 0.067 0.000 0.894 48 L HN 0.317 nan 8.230 nan 0.000 0.432 49 L N 0.174 121.433 121.223 0.060 0.000 1.990 49 L HA -0.296 4.044 4.340 0.000 0.000 0.213 49 L C 2.284 179.180 176.870 0.043 0.000 1.072 49 L CA 1.868 56.745 54.840 0.061 0.000 0.755 49 L CB -1.126 40.979 42.059 0.077 0.000 0.889 49 L HN 0.273 nan 8.230 nan 0.000 0.432 50 D N -0.882 119.538 120.400 0.033 0.000 2.149 50 D HA -0.172 4.469 4.640 0.000 0.000 0.198 50 D C 2.192 178.503 176.300 0.019 0.000 0.990 50 D CA 0.775 54.788 54.000 0.023 0.000 0.839 50 D CB 0.008 40.817 40.800 0.015 0.000 0.948 50 D HN 0.312 nan 8.370 nan 0.000 0.460 51 E N 0.502 120.713 120.200 0.017 0.000 2.047 51 E HA -0.080 4.270 4.350 0.000 0.000 0.191 51 E C 2.107 178.718 176.600 0.019 0.000 0.987 51 E CA 0.860 57.267 56.400 0.011 0.000 0.799 51 E CB -0.287 29.413 29.700 -0.000 0.000 0.752 51 E HN 0.217 nan 8.360 nan 0.000 0.449 52 A N 0.802 123.640 122.820 0.030 0.000 1.972 52 A HA -0.139 4.181 4.320 0.000 0.000 0.219 52 A C 2.579 180.184 177.584 0.035 0.000 1.169 52 A CA 1.381 53.441 52.037 0.038 0.000 0.635 52 A CB -0.541 18.491 19.000 0.054 0.000 0.810 52 A HN 0.138 nan 8.150 nan 0.000 0.446 53 V N -0.167 119.766 119.914 0.031 0.000 2.270 53 V HA -0.233 3.887 4.120 0.000 0.000 0.245 53 V C 2.625 178.731 176.094 0.021 0.000 1.043 53 V CA 2.206 64.522 62.300 0.027 0.000 1.014 53 V CB -0.748 31.090 31.823 0.025 0.000 0.645 53 V HN 0.671 nan 8.190 nan 0.000 0.447 54 R N -0.197 120.313 120.500 0.017 0.000 2.105 54 R HA -0.109 4.231 4.340 0.000 0.000 0.239 54 R C 2.053 178.362 176.300 0.014 0.000 1.135 54 R CA 1.509 57.617 56.100 0.013 0.000 0.967 54 R CB -0.183 30.122 30.300 0.009 0.000 0.861 54 R HN 0.457 nan 8.270 nan 0.000 0.442 55 L N -0.474 120.759 121.223 0.016 0.000 2.558 55 L HA 0.188 4.528 4.340 0.000 0.000 0.225 55 L C 0.930 177.813 176.870 0.021 0.000 1.128 55 L CA 0.474 55.324 54.840 0.017 0.000 0.868 55 L CB 0.196 42.266 42.059 0.018 0.000 1.006 55 L HN 0.545 nan 8.230 nan 0.000 0.454 56 G N 1.044 109.858 108.800 0.024 0.000 2.256 56 G HA2 -0.226 3.734 3.960 0.000 0.000 0.272 56 G HA3 -0.226 3.734 3.960 0.000 0.000 0.272 56 G C 0.303 175.223 174.900 0.034 0.000 1.076 56 G CA 0.101 45.217 45.100 0.027 0.000 0.882 56 G HN 0.483 nan 8.290 nan 0.000 0.497 57 A N -0.552 122.292 122.820 0.041 0.000 2.351 57 A HA 0.613 4.933 4.320 0.000 0.000 0.257 57 A C 1.077 178.697 177.584 0.059 0.000 1.087 57 A CA 0.438 52.506 52.037 0.053 0.000 0.798 57 A CB 0.466 19.503 19.000 0.061 0.000 1.033 57 A HN 0.238 nan 8.150 nan 0.000 0.488 58 D N -0.057 120.386 120.400 0.071 0.000 2.379 58 D HA 0.396 5.036 4.640 0.000 0.000 0.208 58 D C 0.376 176.742 176.300 0.109 0.000 1.065 58 D CA 1.390 55.436 54.000 0.077 0.000 0.848 58 D CB 0.530 41.375 40.800 0.076 0.000 0.949 58 D HN 0.724 nan 8.370 nan 0.000 0.509 59 A N -0.109 122.791 122.820 0.134 0.000 2.601 59 A HA 0.597 4.917 4.320 0.000 0.000 0.291 59 A C -1.549 176.142 177.584 0.180 0.000 1.075 59 A CA -0.541 51.616 52.037 0.200 0.000 0.671 59 A CB 1.559 20.759 19.000 0.332 0.000 1.277 59 A HN -0.109 nan 8.150 nan 0.000 0.417 60 V N 1.167 121.210 119.914 0.215 0.000 2.760 60 V HA 0.593 4.713 4.120 0.000 0.000 0.309 60 V C -0.901 175.344 176.094 0.253 0.000 1.077 60 V CA -0.250 62.159 62.300 0.182 0.000 0.910 60 V CB 1.807 33.703 31.823 0.120 0.000 1.008 60 V HN 0.726 nan 8.190 nan 0.000 0.424 61 I N 5.050 125.758 120.570 0.231 0.000 2.466 61 I HA 0.741 4.911 4.170 0.000 0.000 0.289 61 I C -0.500 175.760 176.117 0.238 0.000 1.026 61 I CA -0.858 60.609 61.300 0.278 0.000 1.078 61 I CB 2.038 40.199 38.000 0.268 0.000 1.249 61 I HN 0.530 nan 8.210 nan 0.000 0.429 62 V N 1.358 121.408 119.914 0.225 0.000 3.167 62 V HA 0.476 4.596 4.120 0.000 0.000 0.310 62 V C 0.183 176.436 176.094 0.265 0.000 1.207 62 V CA -0.395 62.037 62.300 0.220 0.000 1.059 62 V CB 1.968 33.887 31.823 0.160 0.000 1.079 62 V HN 0.785 nan 8.190 nan 0.000 0.446 63 H N -0.125 119.006 119.070 0.102 0.000 2.431 63 H HA 0.341 4.897 4.556 0.000 0.000 0.295 63 H C 0.482 175.862 175.328 0.086 0.000 1.038 63 H CA 1.492 57.563 56.048 0.038 0.000 1.360 63 H CB -0.072 29.591 29.762 -0.164 0.000 1.433 63 H HN 0.823 nan 8.280 nan 0.000 0.536 64 H N 0.014 119.259 119.070 0.291 0.000 2.718 64 H HA 0.447 5.004 4.556 0.000 0.000 0.295 64 H C 0.412 175.868 175.328 0.213 0.000 1.051 64 H CA -0.300 55.929 56.048 0.302 0.000 1.260 64 H CB 1.481 31.369 29.762 0.210 0.000 1.403 64 H HN 0.441 nan 8.280 nan 0.000 0.488 65 G N 1.657 110.578 108.800 0.201 0.000 2.945 65 G HA2 0.217 4.177 3.960 0.000 0.000 0.156 65 G HA3 0.217 4.177 3.960 0.000 0.000 0.156 65 G C -0.962 173.813 174.900 -0.207 0.000 1.375 65 G CA -0.167 44.769 45.100 -0.273 0.000 1.039 65 G HN 0.332 nan 8.290 nan 0.000 0.586 66 Y N -2.214 117.803 120.300 -0.471 0.000 2.782 66 Y HA 0.589 5.140 4.550 0.000 0.000 0.329 66 Y C 0.166 175.514 175.900 -0.920 0.000 1.192 66 Y CA -2.052 55.594 58.100 -0.756 0.000 1.216 66 Y CB -0.078 37.600 38.460 -1.303 0.000 1.447 66 Y HN 0.327 nan 8.280 nan 0.000 0.616 67 F N -2.584 117.339 119.950 -0.044 0.000 3.040 67 F HA -0.220 4.307 4.527 0.000 0.000 0.298 67 F C -0.906 174.726 175.800 -0.280 0.000 0.948 67 F CA -0.815 57.097 58.000 -0.146 0.000 1.022 67 F CB -2.547 36.358 39.000 -0.159 0.000 1.023 67 F HN 0.317 nan 8.300 nan 0.000 0.742 68 W N 0.630 122.009 121.300 0.130 0.000 2.184 68 W HA 0.523 5.183 4.660 0.000 0.000 0.338 68 W C 1.022 177.598 176.519 0.096 0.000 1.257 68 W CA -0.638 56.757 57.345 0.083 0.000 1.243 68 W CB 0.313 29.773 29.460 -0.001 0.000 1.122 68 W HN -0.111 nan 8.180 nan 0.000 0.585 69 K N 1.233 121.812 120.400 0.298 0.000 2.485 69 K HA 0.281 4.602 4.320 0.000 0.000 0.277 69 K C 1.076 177.779 176.600 0.172 0.000 0.990 69 K CA 1.381 57.791 56.287 0.205 0.000 0.994 69 K CB 0.152 32.785 32.500 0.221 0.000 0.906 69 K HN 0.694 nan 8.250 nan 0.000 0.488 70 G N 1.939 110.812 108.800 0.122 0.000 2.184 70 G HA2 -0.346 3.615 3.960 0.000 0.000 0.264 70 G HA3 -0.346 3.615 3.960 0.000 0.000 0.264 70 G C 0.092 175.046 174.900 0.090 0.000 0.975 70 G CA 0.654 45.809 45.100 0.091 0.000 0.642 70 G HN 0.699 nan 8.290 nan 0.000 0.536 71 E N 0.915 121.190 120.200 0.126 0.000 2.366 71 E HA 0.519 4.869 4.350 0.000 0.000 0.266 71 E C 0.731 177.386 176.600 0.091 0.000 1.051 71 E CA 0.118 56.587 56.400 0.116 0.000 0.884 71 E CB 0.667 30.474 29.700 0.179 0.000 1.006 71 E HN 0.235 nan 8.360 nan 0.000 0.417 72 S N 3.127 118.865 115.700 0.064 0.000 2.560 72 S HA 0.090 4.560 4.470 0.000 0.000 0.284 72 S C -1.715 172.924 174.600 0.066 0.000 1.327 72 S CA -1.101 57.129 58.200 0.050 0.000 1.055 72 S CB 0.718 63.936 63.200 0.031 0.000 0.868 72 S HN 0.473 nan 8.310 nan 0.000 0.506 73 P HA 0.100 nan 4.420 nan 0.000 0.221 73 P C -0.027 177.307 177.300 0.057 0.000 1.155 73 P CA -0.079 63.060 63.100 0.066 0.000 0.812 73 P CB -0.053 31.667 31.700 0.033 0.000 0.801 74 V N 1.599 121.534 119.914 0.034 0.000 2.832 74 V HA -0.172 3.949 4.120 0.000 0.000 0.299 74 V C 0.819 176.926 176.094 0.022 0.000 1.201 74 V CA 1.135 63.448 62.300 0.022 0.000 1.325 74 V CB -0.418 31.413 31.823 0.013 0.000 0.871 74 V HN 0.061 nan 8.190 nan 0.000 0.509 75 I N 7.580 128.160 120.570 0.016 0.000 2.310 75 I HA 0.455 4.626 4.170 0.000 0.000 0.287 75 I C 0.449 176.561 176.117 -0.010 0.000 1.073 75 I CA -0.011 61.293 61.300 0.006 0.000 1.216 75 I CB 0.143 38.154 38.000 0.019 0.000 1.415 75 I HN 0.630 nan 8.210 nan 0.000 0.480 76 R N 2.878 123.366 120.500 -0.021 0.000 2.817 76 R HA 0.666 5.006 4.340 0.000 0.000 0.268 76 R C 0.548 176.827 176.300 -0.035 0.000 1.027 76 R CA -0.332 55.754 56.100 -0.023 0.000 0.928 76 R CB 1.776 32.067 30.300 -0.016 0.000 1.228 76 R HN 0.641 nan 8.270 nan 0.000 0.469 77 G N 1.271 110.053 108.800 -0.031 0.000 2.651 77 G HA2 -0.420 3.540 3.960 0.000 0.000 0.315 77 G HA3 -0.420 3.540 3.960 0.000 0.000 0.315 77 G C 0.869 175.740 174.900 -0.050 0.000 1.258 77 G CA 0.953 46.032 45.100 -0.036 0.000 1.002 77 G HN 0.578 nan 8.290 nan 0.000 0.551 78 M N 0.118 119.681 119.600 -0.062 0.000 2.080 78 M HA -0.074 4.407 4.480 0.000 0.000 0.260 78 M C 2.682 178.903 176.300 -0.131 0.000 1.068 78 M CA 2.493 57.743 55.300 -0.083 0.000 1.109 78 M CB -0.446 32.101 32.600 -0.087 0.000 1.342 78 M HN 0.541 nan 8.290 nan 0.000 0.405 79 K N -0.280 120.021 120.400 -0.164 0.000 2.057 79 K HA -0.170 4.150 4.320 0.000 0.000 0.207 79 K C 2.148 178.658 176.600 -0.151 0.000 1.049 79 K CA 1.117 57.259 56.287 -0.242 0.000 0.931 79 K CB -0.389 31.995 32.500 -0.192 0.000 0.714 79 K HN 0.295 nan 8.250 nan 0.000 0.440 80 R N 1.344 121.794 120.500 -0.084 0.000 2.096 80 R HA -0.127 4.213 4.340 0.000 0.000 0.235 80 R C 1.479 177.754 176.300 -0.041 0.000 1.127 80 R CA 1.532 57.603 56.100 -0.047 0.000 0.968 80 R CB -0.170 30.113 30.300 -0.029 0.000 0.861 80 R HN 0.227 nan 8.270 nan 0.000 0.440 81 N N 0.742 119.413 118.700 -0.048 0.000 2.216 81 N HA -0.100 4.640 4.740 0.000 0.000 0.183 81 N C 1.880 177.376 175.510 -0.023 0.000 1.017 81 N CA 1.061 54.094 53.050 -0.029 0.000 0.861 81 N CB -0.252 38.219 38.487 -0.028 0.000 0.986 81 N HN 0.284 nan 8.380 nan 0.000 0.428 82 R N 0.636 121.103 120.500 -0.055 0.000 2.066 82 R HA 0.101 4.441 4.340 0.000 0.000 0.232 82 R C 2.295 178.608 176.300 0.022 0.000 1.131 82 R CA 0.758 56.843 56.100 -0.024 0.000 0.955 82 R CB -0.343 29.876 30.300 -0.136 0.000 0.851 82 R HN 0.156 nan 8.270 nan 0.000 0.432 83 L N 0.771 121.982 121.223 -0.020 0.000 2.141 83 L HA -0.142 4.198 4.340 0.000 0.000 0.209 83 L C 2.577 179.473 176.870 0.043 0.000 1.094 83 L CA 1.172 56.041 54.840 0.047 0.000 0.763 83 L CB -0.334 41.746 42.059 0.036 0.000 0.908 83 L HN 0.194 nan 8.230 nan 0.000 0.437 84 K N -0.014 120.398 120.400 0.019 0.000 2.025 84 K HA -0.155 4.165 4.320 0.000 0.000 0.207 84 K C 1.985 178.601 176.600 0.027 0.000 1.049 84 K CA 1.811 58.110 56.287 0.020 0.000 0.933 84 K CB -0.051 32.454 32.500 0.009 0.000 0.714 84 K HN 0.117 nan 8.250 nan 0.000 0.438 85 T N 1.649 116.221 114.554 0.030 0.000 2.759 85 T HA -0.128 4.222 4.350 0.000 0.000 0.269 85 T C 1.744 176.471 174.700 0.045 0.000 1.042 85 T CA 1.372 63.493 62.100 0.035 0.000 1.140 85 T CB -0.087 68.804 68.868 0.038 0.000 0.864 85 T HN 0.155 nan 8.240 nan 0.000 0.455 86 L N -0.137 121.122 121.223 0.059 0.000 2.068 86 L HA 0.091 4.431 4.340 0.000 0.000 0.204 86 L C 2.410 179.308 176.870 0.046 0.000 1.076 86 L CA 0.915 55.792 54.840 0.061 0.000 0.753 86 L CB -0.356 41.755 42.059 0.087 0.000 0.910 86 L HN 0.219 nan 8.230 nan 0.000 0.439 87 L N -0.603 120.648 121.223 0.046 0.000 2.072 87 L HA -0.121 4.220 4.340 0.000 0.000 0.205 87 L C 2.756 179.642 176.870 0.027 0.000 1.079 87 L CA 1.007 55.868 54.840 0.035 0.000 0.752 87 L CB -0.627 41.455 42.059 0.037 0.000 0.906 87 L HN 0.212 nan 8.230 nan 0.000 0.436 88 A N -0.321 122.514 122.820 0.026 0.000 2.015 88 A HA -0.134 4.186 4.320 0.000 0.000 0.219 88 A C 1.798 179.394 177.584 0.021 0.000 1.163 88 A CA 1.382 53.431 52.037 0.020 0.000 0.646 88 A CB -0.339 18.672 19.000 0.018 0.000 0.806 88 A HN 0.448 nan 8.150 nan 0.000 0.448 89 N N -0.158 118.557 118.700 0.025 0.000 2.236 89 N HA 0.030 4.771 4.740 0.000 0.000 0.196 89 N C -0.771 174.756 175.510 0.027 0.000 1.114 89 N CA 0.496 53.561 53.050 0.026 0.000 0.859 89 N CB 0.333 38.837 38.487 0.029 0.000 0.982 89 N HN 0.300 nan 8.380 nan 0.000 0.493 90 D N 0.673 121.088 120.400 0.025 0.000 2.870 90 D HA -0.180 4.461 4.640 0.000 0.000 0.228 90 D C -0.138 176.179 176.300 0.027 0.000 1.147 90 D CA 0.654 54.668 54.000 0.023 0.000 0.757 90 D CB -1.571 39.242 40.800 0.022 0.000 1.091 90 D HN 0.405 nan 8.370 nan 0.000 0.429 91 I N 1.170 121.760 120.570 0.032 0.000 2.371 91 I HA 0.048 4.218 4.170 0.000 0.000 0.290 91 I C 1.030 177.160 176.117 0.022 0.000 1.028 91 I CA -0.386 60.938 61.300 0.040 0.000 1.345 91 I CB 0.634 38.664 38.000 0.049 0.000 1.407 91 I HN -0.162 nan 8.210 nan 0.000 0.501 92 N N 6.331 125.042 118.700 0.017 0.000 2.513 92 N HA 0.194 4.934 4.740 0.000 0.000 0.268 92 N C -0.792 174.671 175.510 -0.078 0.000 1.180 92 N CA -0.334 52.671 53.050 -0.076 0.000 0.948 92 N CB 1.751 40.199 38.487 -0.066 0.000 1.083 92 N HN 0.260 nan 8.380 nan 0.000 0.455 93 L N 3.777 124.886 121.223 -0.190 0.000 2.333 93 L HA 0.465 4.806 4.340 0.000 0.000 0.280 93 L C -1.560 175.146 176.870 -0.273 0.000 1.004 93 L CA -0.657 54.105 54.840 -0.130 0.000 0.820 93 L CB 0.657 42.627 42.059 -0.149 0.000 1.247 93 L HN 0.379 nan 8.230 nan 0.000 0.416 94 Y N 2.838 123.082 120.300 -0.094 0.000 2.524 94 Y HA 0.834 5.384 4.550 0.000 0.000 0.344 94 Y C 0.612 176.344 175.900 -0.279 0.000 1.012 94 Y CA -0.658 57.303 58.100 -0.230 0.000 1.068 94 Y CB 2.619 41.028 38.460 -0.084 0.000 1.249 94 Y HN 0.732 nan 8.280 nan 0.000 0.468 95 G N 1.382 109.956 108.800 -0.375 0.000 2.731 95 G HA2 0.449 4.409 3.960 0.000 0.000 0.298 95 G HA3 0.449 4.409 3.960 0.000 0.000 0.298 95 G C -2.291 172.356 174.900 -0.422 0.000 1.424 95 G CA -0.598 44.375 45.100 -0.213 0.000 1.029 95 G HN 0.464 nan 8.290 nan 0.000 0.518 96 W N 2.691 124.078 121.300 0.145 0.000 2.619 96 W HA 0.377 5.038 4.660 0.000 0.000 0.327 96 W C -0.066 176.617 176.519 0.273 0.000 1.027 96 W CA -0.561 56.877 57.345 0.156 0.000 1.233 96 W CB 2.026 31.548 29.460 0.103 0.000 1.370 96 W HN 0.780 nan 8.180 nan 0.000 0.453 97 H N 2.042 121.278 119.070 0.277 0.000 2.923 97 H HA 0.121 4.677 4.556 0.000 0.000 0.290 97 H C 1.850 177.420 175.328 0.404 0.000 1.365 97 H CA 0.441 56.639 56.048 0.250 0.000 1.982 97 H CB 0.171 30.101 29.762 0.281 0.000 1.551 97 H HN 0.311 nan 8.280 nan 0.000 0.591 98 L N 0.555 121.785 121.223 0.012 0.000 2.081 98 L HA -0.135 4.206 4.340 0.000 0.000 0.212 98 L C -0.633 176.302 176.870 0.109 0.000 1.080 98 L CA 1.140 55.985 54.840 0.009 0.000 0.754 98 L CB -1.493 40.593 42.059 0.045 0.000 0.893 98 L HN 0.373 nan 8.230 nan 0.000 0.433 99 P HA -0.181 nan 4.420 nan 0.000 0.218 99 P C 1.646 179.008 177.300 0.104 0.000 1.148 99 P CA 1.121 64.305 63.100 0.141 0.000 0.822 99 P CB 0.095 31.924 31.700 0.215 0.000 0.784 100 L N -1.305 120.016 121.223 0.163 0.000 2.558 100 L HA 0.062 4.402 4.340 0.000 0.000 0.225 100 L C 1.321 178.175 176.870 -0.028 0.000 1.128 100 L CA 1.653 56.531 54.840 0.063 0.000 0.868 100 L CB -0.832 41.319 42.059 0.153 0.000 1.006 100 L HN -0.175 nan 8.230 nan 0.000 0.454 101 D N -0.613 119.810 120.400 0.038 0.000 2.216 101 D HA 0.097 4.737 4.640 0.000 0.000 0.208 101 D C 1.929 178.228 176.300 -0.002 0.000 0.960 101 D CA 1.196 55.195 54.000 -0.002 0.000 0.861 101 D CB 0.493 41.336 40.800 0.072 0.000 0.985 101 D HN 0.407 nan 8.370 nan 0.000 0.493 102 A N -0.260 122.567 122.820 0.011 0.000 2.115 102 A HA -0.043 4.277 4.320 0.000 0.000 0.211 102 A C 1.066 178.632 177.584 -0.031 0.000 1.169 102 A CA -0.055 51.971 52.037 -0.018 0.000 0.787 102 A CB -0.445 18.545 19.000 -0.017 0.000 0.858 102 A HN 0.228 nan 8.150 nan 0.000 0.474 103 H N 1.195 120.211 119.070 -0.090 0.000 3.167 103 H HA 0.003 4.559 4.556 0.000 0.000 0.306 103 H C -1.665 173.600 175.328 -0.105 0.000 0.965 103 H CA -0.656 55.321 56.048 -0.119 0.000 1.408 103 H CB 0.954 30.613 29.762 -0.172 0.000 1.406 103 H HN 0.080 nan 8.280 nan 0.000 0.576 104 P HA -0.153 nan 4.420 nan 0.000 0.218 104 P C 1.084 178.224 177.300 -0.266 0.000 1.146 104 P CA 1.349 64.240 63.100 -0.349 0.000 0.813 104 P CB 0.260 31.750 31.700 -0.350 0.000 0.778 105 E N -1.107 118.884 120.200 -0.349 0.000 2.134 105 E HA -0.012 4.338 4.350 0.000 0.000 0.194 105 E C 1.267 177.881 176.600 0.023 0.000 0.937 105 E CA 0.357 56.703 56.400 -0.090 0.000 0.874 105 E CB -0.175 29.519 29.700 -0.010 0.000 0.853 105 E HN -0.052 nan 8.360 nan 0.000 0.471 106 L N 1.138 122.470 121.223 0.182 0.000 2.585 106 L HA 0.291 4.631 4.340 0.000 0.000 0.226 106 L C 1.178 178.038 176.870 -0.017 0.000 1.113 106 L CA 0.599 55.454 54.840 0.025 0.000 0.876 106 L CB -0.272 41.708 42.059 -0.131 0.000 1.072 106 L HN 0.072 nan 8.230 nan 0.000 0.468 107 G N -0.640 108.177 108.800 0.029 0.000 2.594 107 G HA2 0.034 3.994 3.960 0.000 0.000 0.243 107 G HA3 0.034 3.994 3.960 0.000 0.000 0.243 107 G C 0.927 175.795 174.900 -0.053 0.000 1.229 107 G CA -0.348 44.741 45.100 -0.018 0.000 0.843 107 G HN 0.148 nan 8.290 nan 0.000 0.578 108 N N 0.774 119.419 118.700 -0.093 0.000 2.069 108 N HA -0.142 4.598 4.740 0.000 0.000 0.191 108 N C 2.032 177.551 175.510 0.015 0.000 1.031 108 N CA 1.100 54.094 53.050 -0.093 0.000 0.852 108 N CB -0.184 38.218 38.487 -0.141 0.000 1.018 108 N HN 0.465 nan 8.380 nan 0.000 0.423 109 N N 1.156 119.904 118.700 0.080 0.000 2.120 109 N HA -0.072 4.668 4.740 0.000 0.000 0.188 109 N C 1.617 177.335 175.510 0.347 0.000 1.024 109 N CA 1.222 54.442 53.050 0.284 0.000 0.852 109 N CB -0.409 38.161 38.487 0.140 0.000 1.003 109 N HN 0.253 nan 8.380 nan 0.000 0.424 110 A N 0.844 123.751 122.820 0.146 0.000 1.968 110 A HA -0.080 4.240 4.320 0.000 0.000 0.217 110 A C 2.096 179.692 177.584 0.019 0.000 1.169 110 A CA 0.925 53.024 52.037 0.103 0.000 0.638 110 A CB -0.206 18.799 19.000 0.009 0.000 0.812 110 A HN 0.174 nan 8.150 nan 0.000 0.446 111 Q N -0.535 119.254 119.800 -0.018 0.000 2.123 111 Q HA -0.038 4.303 4.340 0.000 0.000 0.199 111 Q C 2.110 178.043 176.000 -0.111 0.000 0.966 111 Q CA 0.772 56.531 55.803 -0.073 0.000 0.845 111 Q CB -0.404 28.276 28.738 -0.096 0.000 0.907 111 Q HN 0.670 nan 8.270 nan 0.000 0.439 112 L N 0.287 121.443 121.223 -0.112 0.000 2.056 112 L HA -0.134 4.206 4.340 0.000 0.000 0.207 112 L C 2.129 178.787 176.870 -0.354 0.000 1.078 112 L CA 1.423 56.131 54.840 -0.221 0.000 0.749 112 L CB -0.553 41.378 42.059 -0.214 0.000 0.901 112 L HN 0.119 nan 8.230 nan 0.000 0.433 113 A N -0.185 122.405 122.820 -0.383 0.000 1.940 113 A HA -0.192 4.128 4.320 0.000 0.000 0.219 113 A C 2.422 179.850 177.584 -0.260 0.000 1.176 113 A CA 1.758 53.493 52.037 -0.502 0.000 0.631 113 A CB -0.657 18.173 19.000 -0.284 0.000 0.814 113 A HN 0.554 nan 8.150 nan 0.000 0.446 114 A N -0.744 121.980 122.820 -0.160 0.000 1.898 114 A HA 0.033 4.353 4.320 0.000 0.000 0.216 114 A C 2.116 179.635 177.584 -0.108 0.000 1.181 114 A CA 1.573 53.546 52.037 -0.107 0.000 0.620 114 A CB -0.545 18.407 19.000 -0.080 0.000 0.819 114 A HN 0.627 nan 8.150 nan 0.000 0.442 115 L N -0.403 120.729 121.223 -0.151 0.000 2.093 115 L HA -0.011 4.329 4.340 0.000 0.000 0.208 115 L C 1.889 178.644 176.870 -0.191 0.000 1.085 115 L CA 1.602 56.336 54.840 -0.177 0.000 0.755 115 L CB -0.213 41.716 42.059 -0.216 0.000 0.904 115 L HN 0.384 nan 8.230 nan 0.000 0.435 116 L N -0.766 120.349 121.223 -0.179 0.000 2.592 116 L HA 0.302 4.642 4.340 0.000 0.000 0.227 116 L C 1.187 178.225 176.870 0.279 0.000 1.127 116 L CA 0.443 55.265 54.840 -0.030 0.000 0.884 116 L CB -0.619 41.334 42.059 -0.176 0.000 1.065 116 L HN 0.475 nan 8.230 nan 0.000 0.457 117 G N 1.610 110.466 108.800 0.093 0.000 2.204 117 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 117 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 117 G C -0.198 174.668 174.900 -0.058 0.000 1.062 117 G CA -0.250 44.884 45.100 0.058 0.000 0.798 117 G HN 0.284 nan 8.290 nan 0.000 0.496 118 I N 0.847 121.338 120.570 -0.133 0.000 2.378 118 I HA 0.325 4.496 4.170 0.000 0.000 0.291 118 I C 0.545 176.596 176.117 -0.111 0.000 0.992 118 I CA -0.748 60.453 61.300 -0.165 0.000 1.154 118 I CB 1.965 39.752 38.000 -0.354 0.000 1.315 118 I HN 0.029 nan 8.210 nan 0.000 0.448 119 T N 5.802 120.320 114.554 -0.060 0.000 2.738 119 T HA 0.175 4.525 4.350 0.000 0.000 0.293 119 T C 0.226 174.903 174.700 -0.038 0.000 0.913 119 T CA -0.326 61.744 62.100 -0.049 0.000 1.103 119 T CB 0.318 69.156 68.868 -0.051 0.000 0.880 119 T HN 0.188 nan 8.240 nan 0.000 0.526 120 V N 5.838 125.743 119.914 -0.015 0.000 2.529 120 V HA 0.083 4.204 4.120 0.000 0.000 0.292 120 V C 1.028 176.968 176.094 -0.256 0.000 1.028 120 V CA 0.535 62.817 62.300 -0.030 0.000 1.074 120 V CB 0.675 32.509 31.823 0.018 0.000 0.958 120 V HN 0.967 nan 8.190 nan 0.000 0.481 121 M N 2.925 122.177 119.600 -0.580 0.000 2.338 121 M HA 0.408 4.888 4.480 0.000 0.000 0.276 121 M C 0.725 176.547 176.300 -0.797 0.000 1.057 121 M CA 0.651 55.487 55.300 -0.773 0.000 1.079 121 M CB 1.173 33.104 32.600 -1.115 0.000 1.547 121 M HN 0.861 nan 8.290 nan 0.000 0.549 122 G N 0.029 108.269 108.800 -0.933 0.000 2.341 122 G HA2 0.282 4.242 3.960 0.000 0.000 0.299 122 G HA3 0.282 4.242 3.960 0.000 0.000 0.299 122 G C -2.004 172.730 174.900 -0.277 0.000 1.274 122 G CA -0.672 44.198 45.100 -0.384 0.000 0.853 122 G HN 0.089 nan 8.290 nan 0.000 0.493 123 E N -0.667 119.552 120.200 0.033 0.000 2.256 123 E HA 0.560 4.910 4.350 0.000 0.000 0.268 123 E C 0.328 176.899 176.600 -0.050 0.000 0.877 123 E CA -0.828 55.542 56.400 -0.050 0.000 0.757 123 E CB 1.947 31.580 29.700 -0.111 0.000 1.183 123 E HN 0.325 nan 8.360 nan 0.000 0.418 124 I N 2.213 122.647 120.570 -0.226 0.000 2.400 124 I HA 0.056 4.226 4.170 0.000 0.000 0.248 124 I C 0.701 176.694 176.117 -0.207 0.000 1.109 124 I CA 0.853 61.910 61.300 -0.405 0.000 1.425 124 I CB 0.210 37.855 38.000 -0.591 0.000 1.094 124 I HN 0.533 nan 8.210 nan 0.000 0.425 125 E N -1.201 118.864 120.200 -0.224 0.000 2.449 125 E HA 0.204 4.554 4.350 0.000 0.000 0.278 125 E C -2.046 174.428 176.600 -0.211 0.000 0.992 125 E CA -1.605 54.687 56.400 -0.179 0.000 0.807 125 E CB 2.212 31.774 29.700 -0.229 0.000 1.350 125 E HN -0.297 nan 8.360 nan 0.000 0.462 126 P HA -0.185 nan 4.420 nan 0.000 0.218 126 P C 0.690 177.884 177.300 -0.177 0.000 1.154 126 P CA 1.506 64.530 63.100 -0.126 0.000 0.872 126 P CB 0.225 31.894 31.700 -0.051 0.000 0.790 127 L N -1.739 119.321 121.223 -0.272 0.000 2.769 127 L HA 0.155 4.495 4.340 0.000 0.000 0.240 127 L C 0.328 176.945 176.870 -0.421 0.000 1.163 127 L CA -0.328 54.357 54.840 -0.258 0.000 0.962 127 L CB 0.585 42.582 42.059 -0.104 0.000 1.258 127 L HN -0.163 nan 8.230 nan 0.000 0.513 128 V N -2.481 117.128 119.914 -0.507 0.000 2.327 128 V HA 0.558 4.678 4.120 0.000 0.000 0.272 128 V C -2.771 173.021 176.094 -0.503 0.000 1.019 128 V CA -2.026 59.966 62.300 -0.513 0.000 0.814 128 V CB 0.913 32.416 31.823 -0.533 0.000 1.040 128 V HN -0.084 nan 8.190 nan 0.000 0.440 129 P HA 0.425 nan 4.420 nan 0.000 0.275 129 P C -0.698 176.158 177.300 -0.740 0.000 1.266 129 P CA -0.153 62.464 63.100 -0.805 0.000 0.793 129 P CB 0.527 31.528 31.700 -1.165 0.000 1.074 130 W N -1.824 119.120 121.300 -0.594 0.000 3.118 130 W HA 0.758 5.419 4.660 0.000 0.000 0.328 130 W C -1.031 175.568 176.519 0.133 0.000 1.239 130 W CA -0.818 56.417 57.345 -0.183 0.000 1.176 130 W CB 0.987 30.337 29.460 -0.183 0.000 1.433 130 W HN 0.740 nan 8.180 nan 0.000 0.562 131 G N 0.659 109.731 108.800 0.454 0.000 2.494 131 G HA2 0.479 4.439 3.960 0.000 0.000 0.308 131 G HA3 0.479 4.439 3.960 0.000 0.000 0.308 131 G C -2.076 172.999 174.900 0.291 0.000 1.263 131 G CA -0.880 44.292 45.100 0.120 0.000 0.840 131 G HN 0.468 nan 8.290 nan 0.000 0.479 132 E N -0.318 119.964 120.200 0.137 0.000 2.248 132 E HA 0.466 4.816 4.350 0.000 0.000 0.267 132 E C -0.524 176.093 176.600 0.028 0.000 0.877 132 E CA -0.695 55.780 56.400 0.126 0.000 0.759 132 E CB 2.724 32.495 29.700 0.119 0.000 1.182 132 E HN 0.344 nan 8.360 nan 0.000 0.418 133 L N 2.248 123.471 121.223 -0.000 0.000 2.490 133 L HA -0.002 4.338 4.340 0.000 0.000 0.274 133 L C 1.850 178.672 176.870 -0.080 0.000 1.201 133 L CA 0.248 55.042 54.840 -0.077 0.000 0.869 133 L CB 0.300 42.286 42.059 -0.121 0.000 1.123 133 L HN 0.821 nan 8.230 nan 0.000 0.484 134 T N -0.271 114.223 114.554 -0.100 0.000 2.962 134 T HA -0.104 4.246 4.350 0.000 0.000 0.270 134 T C 0.734 175.362 174.700 -0.120 0.000 1.088 134 T CA 0.768 62.813 62.100 -0.091 0.000 1.127 134 T CB 0.093 68.909 68.868 -0.087 0.000 0.883 134 T HN 0.498 nan 8.240 nan 0.000 0.493 135 M N 2.175 121.666 119.600 -0.183 0.000 1.987 135 M HA 0.409 4.889 4.480 0.000 0.000 0.298 135 M C -3.020 173.154 176.300 -0.211 0.000 0.892 135 M CA -2.346 52.827 55.300 -0.211 0.000 0.885 135 M CB 1.691 34.106 32.600 -0.309 0.000 1.469 135 M HN -0.122 nan 8.290 nan 0.000 0.389 136 P HA 0.142 nan 4.420 nan 0.000 0.266 136 P C -1.195 176.022 177.300 -0.138 0.000 1.195 136 P CA -0.211 62.823 63.100 -0.110 0.000 0.768 136 P CB 0.676 32.345 31.700 -0.051 0.000 0.838 137 V N 0.007 119.835 119.914 -0.144 0.000 3.216 137 V HA 0.661 4.781 4.120 0.000 0.000 0.302 137 V C -2.947 173.065 176.094 -0.137 0.000 1.286 137 V CA -3.015 59.192 62.300 -0.154 0.000 1.048 137 V CB 1.697 33.385 31.823 -0.225 0.000 1.081 137 V HN 0.209 nan 8.190 nan 0.000 0.442 138 P HA 0.281 nan 4.420 nan 0.000 0.272 138 P C 1.042 178.185 177.300 -0.262 0.000 1.240 138 P CA 0.673 63.708 63.100 -0.110 0.000 0.791 138 P CB 0.803 32.473 31.700 -0.049 0.000 0.978 139 G N 0.573 109.150 108.800 -0.373 0.000 2.448 139 G HA2 -0.231 3.730 3.960 0.000 0.000 0.219 139 G HA3 -0.231 3.730 3.960 0.000 0.000 0.219 139 G C 1.213 175.495 174.900 -1.030 0.000 1.127 139 G CA 0.511 45.187 45.100 -0.706 0.000 0.766 139 G HN 0.455 nan 8.290 nan 0.000 0.552 140 L N 0.320 121.061 121.223 -0.802 0.000 2.072 140 L HA 0.182 4.522 4.340 0.000 0.000 0.205 140 L C 2.448 179.051 176.870 -0.444 0.000 1.079 140 L CA 2.124 56.460 54.840 -0.840 0.000 0.752 140 L CB -0.614 41.290 42.059 -0.259 0.000 0.906 140 L HN 0.320 nan 8.230 nan 0.000 0.436 141 E N -0.796 119.234 120.200 -0.283 0.000 2.110 141 E HA -0.255 4.095 4.350 0.000 0.000 0.193 141 E C 2.137 178.626 176.600 -0.184 0.000 0.988 141 E CA 1.341 57.632 56.400 -0.182 0.000 0.804 141 E CB -0.197 29.407 29.700 -0.160 0.000 0.745 141 E HN 0.426 nan 8.360 nan 0.000 0.458 142 L N 0.631 121.687 121.223 -0.279 0.000 2.083 142 L HA -0.100 4.240 4.340 0.000 0.000 0.209 142 L C 2.125 178.842 176.870 -0.255 0.000 1.083 142 L CA 2.051 56.735 54.840 -0.259 0.000 0.752 142 L CB -0.752 41.084 42.059 -0.372 0.000 0.899 142 L HN 0.083 nan 8.230 nan 0.000 0.433 143 A N -1.408 121.244 122.820 -0.280 0.000 1.908 143 A HA -0.210 4.111 4.320 0.000 0.000 0.218 143 A C 2.397 179.944 177.584 -0.061 0.000 1.181 143 A CA 2.135 54.116 52.037 -0.093 0.000 0.627 143 A CB -0.966 17.965 19.000 -0.115 0.000 0.818 143 A HN 0.534 nan 8.150 nan 0.000 0.445 144 S N -1.704 113.955 115.700 -0.068 0.000 2.383 144 S HA -0.140 4.330 4.470 0.000 0.000 0.227 144 S C 1.587 176.209 174.600 0.036 0.000 1.026 144 S CA 0.841 59.036 58.200 -0.009 0.000 0.981 144 S CB -0.447 62.752 63.200 -0.003 0.000 0.818 144 S HN 0.788 nan 8.310 nan 0.000 0.472 145 W N 2.329 123.524 121.300 -0.174 0.000 2.378 145 W HA -0.122 4.538 4.660 0.000 0.000 0.313 145 W C 1.640 178.055 176.519 -0.175 0.000 1.197 145 W CA 1.000 58.243 57.345 -0.170 0.000 1.304 145 W CB -0.459 28.879 29.460 -0.204 0.000 1.148 145 W HN 0.222 nan 8.180 nan 0.000 0.494 146 I N 1.205 121.639 120.570 -0.227 0.000 2.151 146 I HA -0.389 3.781 4.170 0.000 0.000 0.243 146 I C 2.520 178.484 176.117 -0.255 0.000 1.080 146 I CA 2.297 63.398 61.300 -0.332 0.000 1.339 146 I CB -0.887 36.949 38.000 -0.274 0.000 1.039 146 I HN 0.107 nan 8.210 nan 0.000 0.409 147 E N 1.520 121.633 120.200 -0.145 0.000 2.085 147 E HA -0.252 4.098 4.350 0.000 0.000 0.194 147 E C 2.181 178.702 176.600 -0.131 0.000 0.994 147 E CA 1.568 57.911 56.400 -0.096 0.000 0.801 147 E CB -0.108 29.572 29.700 -0.034 0.000 0.743 147 E HN 0.463 nan 8.360 nan 0.000 0.453 148 A N 1.097 123.817 122.820 -0.167 0.000 1.873 148 A HA -0.147 4.173 4.320 0.000 0.000 0.215 148 A C 2.207 179.625 177.584 -0.278 0.000 1.186 148 A CA 1.456 53.383 52.037 -0.183 0.000 0.616 148 A CB -0.392 18.514 19.000 -0.156 0.000 0.823 148 A HN 0.150 nan 8.150 nan 0.000 0.442 149 R N -0.329 119.892 120.500 -0.466 0.000 2.090 149 R HA 0.115 4.455 4.340 0.000 0.000 0.228 149 R C 1.834 177.947 176.300 -0.311 0.000 1.110 149 R CA 0.950 56.748 56.100 -0.502 0.000 0.973 149 R CB -0.933 28.881 30.300 -0.811 0.000 0.869 149 R HN 0.555 nan 8.270 nan 0.000 0.440 150 L N -0.657 120.414 121.223 -0.255 0.000 2.477 150 L HA 0.200 4.540 4.340 0.000 0.000 0.220 150 L C 0.957 177.775 176.870 -0.088 0.000 1.106 150 L CA 0.620 55.367 54.840 -0.155 0.000 0.851 150 L CB -0.060 41.918 42.059 -0.135 0.000 0.994 150 L HN 0.417 nan 8.230 nan 0.000 0.462 151 G N 1.267 110.012 108.800 -0.091 0.000 2.136 151 G HA2 -0.293 3.667 3.960 0.000 0.000 0.242 151 G HA3 -0.293 3.667 3.960 0.000 0.000 0.242 151 G C 0.216 175.106 174.900 -0.017 0.000 0.989 151 G CA 0.301 45.374 45.100 -0.046 0.000 0.682 151 G HN 0.393 nan 8.290 nan 0.000 0.522 152 R N -0.376 120.111 120.500 -0.021 0.000 2.535 152 R HA 0.503 4.843 4.340 0.000 0.000 0.274 152 R C -0.491 175.813 176.300 0.006 0.000 1.090 152 R CA -0.846 55.259 56.100 0.007 0.000 0.930 152 R CB 0.964 31.282 30.300 0.030 0.000 1.223 152 R HN 0.148 nan 8.270 nan 0.000 0.441 153 K N 5.660 126.076 120.400 0.025 0.000 2.349 153 K HA 0.286 4.607 4.320 0.000 0.000 0.288 153 K C -2.043 174.595 176.600 0.062 0.000 1.058 153 K CA -1.250 55.062 56.287 0.042 0.000 0.953 153 K CB 0.860 33.391 32.500 0.053 0.000 0.997 153 K HN 0.370 nan 8.250 nan 0.000 0.477 154 P HA 0.100 nan 4.420 nan 0.000 0.281 154 P C -1.107 176.280 177.300 0.145 0.000 1.264 154 P CA -0.809 62.353 63.100 0.103 0.000 0.824 154 P CB 0.934 32.705 31.700 0.118 0.000 1.092 155 L N 2.574 123.871 121.223 0.123 0.000 2.319 155 L HA 0.443 4.784 4.340 0.000 0.000 0.280 155 L C -1.014 175.945 176.870 0.148 0.000 1.099 155 L CA -0.113 54.806 54.840 0.131 0.000 0.828 155 L CB -0.127 42.007 42.059 0.125 0.000 1.150 155 L HN 0.437 nan 8.230 nan 0.000 0.442 156 W N 7.206 128.484 121.300 -0.037 0.000 2.475 156 W HA 0.502 5.162 4.660 0.000 0.000 0.320 156 W C -1.566 174.898 176.519 -0.091 0.000 1.022 156 W CA -1.606 55.629 57.345 -0.182 0.000 1.240 156 W CB 1.158 30.553 29.460 -0.108 0.000 1.328 156 W HN 0.808 nan 8.180 nan 0.000 0.439 157 C N 6.426 125.528 119.300 -0.330 0.000 2.271 157 C HA 0.830 5.290 4.460 0.000 0.000 0.323 157 C C 0.828 175.550 174.990 -0.447 0.000 1.245 157 C CA 0.227 59.018 59.018 -0.378 0.000 1.548 157 C CB -0.266 27.465 27.740 -0.015 0.000 2.214 157 C HN 1.023 nan 8.230 nan 0.000 0.477 158 G N 4.624 113.001 108.800 -0.704 0.000 4.658 158 G HA2 0.136 4.096 3.960 0.000 0.000 0.279 158 G HA3 0.136 4.096 3.960 0.000 0.000 0.279 158 G C 0.486 175.240 174.900 -0.243 0.000 0.997 158 G CA -0.033 44.916 45.100 -0.252 0.000 0.765 158 G HN 0.772 nan 8.290 nan 0.000 0.442 159 D N 0.905 121.147 120.400 -0.263 0.000 2.265 159 D HA -0.127 4.514 4.640 0.000 0.000 0.208 159 D C 1.972 178.213 176.300 -0.098 0.000 0.977 159 D CA 1.742 55.645 54.000 -0.161 0.000 0.871 159 D CB -0.163 40.555 40.800 -0.136 0.000 0.925 159 D HN 0.463 nan 8.370 nan 0.000 0.485 160 T N -2.945 111.538 114.554 -0.118 0.000 3.339 160 T HA 0.467 4.817 4.350 0.000 0.000 0.292 160 T C 0.651 175.275 174.700 -0.126 0.000 1.012 160 T CA -0.522 61.528 62.100 -0.083 0.000 0.937 160 T CB 0.455 69.292 68.868 -0.052 0.000 1.164 160 T HN 0.082 nan 8.240 nan 0.000 0.509 161 G N 2.150 110.770 108.800 -0.301 0.000 2.451 161 G HA2 0.641 4.601 3.960 0.000 0.000 0.303 161 G HA3 0.641 4.601 3.960 0.000 0.000 0.303 161 G C -2.752 172.097 174.900 -0.086 0.000 1.166 161 G CA -1.765 43.053 45.100 -0.470 0.000 0.884 161 G HN 0.168 nan 8.290 nan 0.000 0.514 162 P HA 0.068 nan 4.420 nan 0.000 0.270 162 P C 0.727 178.223 177.300 0.327 0.000 1.227 162 P CA -0.119 63.111 63.100 0.216 0.000 0.788 162 P CB 0.698 32.517 31.700 0.198 0.000 0.926 163 E N -0.489 119.831 120.200 0.200 0.000 2.150 163 E HA -0.025 4.325 4.350 0.000 0.000 0.193 163 E C 0.572 177.249 176.600 0.129 0.000 0.985 163 E CA 0.646 57.147 56.400 0.167 0.000 0.814 163 E CB -0.046 29.717 29.700 0.105 0.000 0.752 163 E HN 0.176 nan 8.360 nan 0.000 0.466 164 V N 1.178 121.159 119.914 0.113 0.000 2.709 164 V HA 0.323 4.443 4.120 0.000 0.000 0.308 164 V C -1.015 175.126 176.094 0.078 0.000 1.062 164 V CA -0.957 61.376 62.300 0.055 0.000 0.901 164 V CB 2.177 34.019 31.823 0.031 0.000 1.003 164 V HN -0.063 nan 8.190 nan 0.000 0.425 165 V N 6.635 126.563 119.914 0.023 0.000 2.394 165 V HA 0.441 4.561 4.120 0.000 0.000 0.282 165 V C 0.464 176.583 176.094 0.042 0.000 1.031 165 V CA 0.469 62.807 62.300 0.064 0.000 0.881 165 V CB 1.234 33.064 31.823 0.011 0.000 0.982 165 V HN 1.081 nan 8.190 nan 0.000 0.451 166 Q N 4.292 124.148 119.800 0.094 0.000 2.570 166 Q HA 0.280 4.620 4.340 0.000 0.000 0.222 166 Q C 1.076 177.164 176.000 0.147 0.000 0.769 166 Q CA -0.389 55.464 55.803 0.083 0.000 0.934 166 Q CB 0.557 29.342 28.738 0.079 0.000 1.309 166 Q HN 0.648 nan 8.270 nan 0.000 0.565 167 R N 1.265 121.888 120.500 0.205 0.000 2.265 167 R HA 0.470 4.811 4.340 0.000 0.000 0.314 167 R C -1.501 175.004 176.300 0.342 0.000 1.053 167 R CA -0.094 56.189 56.100 0.306 0.000 0.931 167 R CB 1.178 31.655 30.300 0.296 0.000 1.024 167 R HN 0.082 nan 8.270 nan 0.000 0.457 168 V N 3.282 123.452 119.914 0.426 0.000 2.841 168 V HA 0.691 4.811 4.120 0.000 0.000 0.310 168 V C -0.631 175.840 176.094 0.627 0.000 1.090 168 V CA -0.795 61.780 62.300 0.459 0.000 0.930 168 V CB 1.856 33.879 31.823 0.333 0.000 1.014 168 V HN 0.985 nan 8.190 nan 0.000 0.425 169 A N 3.567 126.754 122.820 0.612 0.000 2.354 169 A HA 1.076 5.396 4.320 0.000 0.000 0.321 169 A C -1.303 176.664 177.584 0.637 0.000 1.125 169 A CA -0.575 51.795 52.037 0.554 0.000 0.799 169 A CB 1.604 20.854 19.000 0.417 0.000 1.293 169 A HN 1.481 nan 8.150 nan 0.000 0.452 170 W N -1.350 120.056 121.300 0.178 0.000 2.989 170 W HA 0.610 5.270 4.660 0.000 0.000 0.344 170 W C -1.630 174.918 176.519 0.049 0.000 1.233 170 W CA -0.973 56.314 57.345 -0.098 0.000 1.187 170 W CB 0.803 30.176 29.460 -0.145 0.000 1.443 170 W HN 1.049 nan 8.180 nan 0.000 0.573 171 C N 3.384 122.774 119.300 0.151 0.000 2.832 171 C HA 0.620 5.080 4.460 0.000 0.000 0.383 171 C C 0.429 175.542 174.990 0.205 0.000 1.046 171 C CA 0.364 59.481 59.018 0.164 0.000 1.242 171 C CB 0.223 28.164 27.740 0.334 0.000 1.693 171 C HN 1.009 nan 8.230 nan 0.000 0.497 172 T N 3.282 117.947 114.554 0.185 0.000 2.813 172 T HA 0.618 4.968 4.350 0.000 0.000 0.297 172 T C 1.051 175.783 174.700 0.053 0.000 1.036 172 T CA 1.253 63.421 62.100 0.113 0.000 1.044 172 T CB 1.065 69.981 68.868 0.081 0.000 0.993 172 T HN 2.683 nan 8.240 nan 0.000 0.535 173 G N 1.094 109.839 108.800 -0.092 0.000 2.509 173 G HA2 -0.033 3.927 3.960 0.000 0.000 0.259 173 G HA3 -0.033 3.927 3.960 0.000 0.000 0.259 173 G C 0.498 175.129 174.900 -0.447 0.000 1.169 173 G CA 0.068 44.837 45.100 -0.550 0.000 0.953 173 G HN 1.810 nan 8.290 nan 0.000 0.563 174 G N 0.877 109.473 108.800 -0.339 0.000 3.541 174 G HA2 0.560 4.520 3.960 0.000 0.000 0.253 174 G HA3 0.560 4.520 3.960 0.000 0.000 0.253 174 G C 0.824 175.793 174.900 0.115 0.000 1.017 174 G CA 1.028 46.125 45.100 -0.005 0.000 1.832 174 G HN 1.686 nan 8.290 nan 0.000 0.649 175 G N 0.163 109.092 108.800 0.215 0.000 3.518 175 G HA2 0.222 4.182 3.960 0.000 0.000 0.273 175 G HA3 0.222 4.182 3.960 0.000 0.000 0.273 175 G C 1.114 176.297 174.900 0.471 0.000 1.199 175 G CA -0.258 45.082 45.100 0.399 0.000 0.899 175 G HN 0.465 nan 8.290 nan 0.000 0.533 176 Q N 0.884 120.874 119.800 0.315 0.000 2.226 176 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 176 Q C 2.595 178.671 176.000 0.127 0.000 0.975 176 Q CA 1.557 57.555 55.803 0.325 0.000 0.866 176 Q CB -0.260 28.572 28.738 0.157 0.000 0.915 176 Q HN 0.532 nan 8.270 nan 0.000 0.440 177 S N -0.766 114.904 115.700 -0.050 0.000 2.515 177 S HA -0.019 4.451 4.470 0.000 0.000 0.231 177 S C 1.112 175.585 174.600 -0.211 0.000 0.987 177 S CA 0.262 58.351 58.200 -0.185 0.000 0.936 177 S CB -0.288 62.741 63.200 -0.284 0.000 0.766 177 S HN 0.248 nan 8.310 nan 0.000 0.528 178 F N 1.317 121.245 119.950 -0.037 0.000 2.811 178 F HA 0.398 4.925 4.527 0.000 0.000 0.301 178 F C 1.683 177.147 175.800 -0.560 0.000 1.151 178 F CA -1.114 56.775 58.000 -0.186 0.000 1.412 178 F CB -0.557 38.413 39.000 -0.051 0.000 1.113 178 F HN 0.235 nan 8.300 nan 0.000 0.579 179 I N 0.003 120.261 120.570 -0.520 0.000 2.264 179 I HA -0.324 3.846 4.170 0.000 0.000 0.248 179 I C 1.881 177.801 176.117 -0.329 0.000 1.111 179 I CA 1.701 62.566 61.300 -0.725 0.000 1.382 179 I CB -0.070 37.759 38.000 -0.286 0.000 1.060 179 I HN -0.048 nan 8.210 nan 0.000 0.418 180 D N -0.034 120.265 120.400 -0.168 0.000 2.117 180 D HA -0.183 4.457 4.640 0.000 0.000 0.198 180 D C 2.317 178.586 176.300 -0.052 0.000 0.982 180 D CA 1.524 55.475 54.000 -0.081 0.000 0.828 180 D CB -0.233 40.538 40.800 -0.049 0.000 0.967 180 D HN 0.322 nan 8.370 nan 0.000 0.464 181 S N -0.122 115.554 115.700 -0.040 0.000 2.419 181 S HA -0.108 4.362 4.470 0.000 0.000 0.233 181 S C 1.937 176.529 174.600 -0.014 0.000 1.016 181 S CA 1.326 59.523 58.200 -0.004 0.000 0.974 181 S CB -0.054 63.170 63.200 0.040 0.000 0.786 181 S HN 0.230 nan 8.310 nan 0.000 0.492 182 A N 1.360 124.120 122.820 -0.100 0.000 1.872 182 A HA 0.343 4.664 4.320 0.000 0.000 0.214 182 A C 2.519 180.156 177.584 0.088 0.000 1.187 182 A CA 1.563 53.588 52.037 -0.019 0.000 0.614 182 A CB -1.490 17.459 19.000 -0.086 0.000 0.826 182 A HN 0.769 nan 8.150 nan 0.000 0.442 183 A N 0.206 123.044 122.820 0.030 0.000 1.884 183 A HA -0.262 4.058 4.320 0.000 0.000 0.219 183 A C 2.225 179.837 177.584 0.047 0.000 1.197 183 A CA 1.933 54.002 52.037 0.054 0.000 0.637 183 A CB -0.589 18.423 19.000 0.021 0.000 0.827 183 A HN 0.553 nan 8.150 nan 0.000 0.450 184 R N -2.240 118.282 120.500 0.036 0.000 2.105 184 R HA -0.150 4.190 4.340 0.000 0.000 0.239 184 R C 1.981 178.290 176.300 0.014 0.000 1.135 184 R CA 1.630 57.742 56.100 0.020 0.000 0.967 184 R CB -0.476 29.838 30.300 0.024 0.000 0.861 184 R HN 0.618 nan 8.270 nan 0.000 0.442 185 F N 0.344 120.241 119.950 -0.089 0.000 2.146 185 F HA 0.033 4.560 4.527 0.000 0.000 0.298 185 F C 0.906 176.615 175.800 -0.151 0.000 1.096 185 F CA 1.781 59.693 58.000 -0.146 0.000 1.275 185 F CB 0.163 39.050 39.000 -0.189 0.000 1.008 185 F HN 0.155 nan 8.300 nan 0.000 0.480 186 G N 1.036 109.838 108.800 0.004 0.000 2.826 186 G HA2 0.239 4.199 3.960 0.000 0.000 0.623 186 G HA3 0.239 4.199 3.960 0.000 0.000 0.623 186 G C -1.187 173.756 174.900 0.071 0.000 1.127 186 G CA -0.408 44.657 45.100 -0.058 0.000 1.165 186 G HN 1.097 nan 8.290 nan 0.000 0.504 187 V N -1.193 118.821 119.914 0.166 0.000 3.159 187 V HA 0.861 4.981 4.120 0.000 0.000 0.308 187 V C 0.335 176.576 176.094 0.245 0.000 1.190 187 V CA -0.354 62.097 62.300 0.251 0.000 1.037 187 V CB 2.233 34.265 31.823 0.349 0.000 1.060 187 V HN 0.269 nan 8.190 nan 0.000 0.437 188 D N 1.243 121.809 120.400 0.278 0.000 2.327 188 D HA 0.486 5.126 4.640 0.000 0.000 0.205 188 D C 0.657 177.204 176.300 0.412 0.000 0.989 188 D CA 1.608 55.789 54.000 0.301 0.000 0.873 188 D CB 1.148 42.116 40.800 0.280 0.000 0.955 188 D HN 1.053 nan 8.370 nan 0.000 0.515 189 A N 0.027 123.107 122.820 0.432 0.000 2.606 189 A HA 0.571 4.891 4.320 0.000 0.000 0.293 189 A C -1.933 175.995 177.584 0.574 0.000 1.082 189 A CA -0.658 51.702 52.037 0.538 0.000 0.685 189 A CB 1.694 21.025 19.000 0.551 0.000 1.284 189 A HN -0.016 nan 8.150 nan 0.000 0.408 190 F N 1.278 121.512 119.950 0.473 0.000 2.529 190 F HA 0.796 5.323 4.527 0.000 0.000 0.320 190 F C -1.184 174.885 175.800 0.448 0.000 1.118 190 F CA -1.205 57.064 58.000 0.449 0.000 0.915 190 F CB 1.315 40.584 39.000 0.448 0.000 1.161 190 F HN 0.454 nan 8.300 nan 0.000 0.445 191 I N 5.323 125.592 120.570 -0.501 0.000 2.465 191 I HA 0.548 4.718 4.170 0.000 0.000 0.291 191 I C -0.115 175.664 176.117 -0.564 0.000 1.014 191 I CA -0.410 60.658 61.300 -0.385 0.000 1.093 191 I CB 2.139 40.028 38.000 -0.185 0.000 1.267 191 I HN 0.680 nan 8.210 nan 0.000 0.431 192 T N 2.197 116.564 114.554 -0.312 0.000 2.647 192 T HA 0.508 4.858 4.350 0.000 0.000 0.295 192 T C 0.710 175.415 174.700 0.009 0.000 1.126 192 T CA 0.158 62.208 62.100 -0.084 0.000 1.040 192 T CB 1.425 70.368 68.868 0.125 0.000 1.472 192 T HN 0.683 nan 8.240 nan 0.000 0.500 193 G N -0.179 108.655 108.800 0.057 0.000 2.497 193 G HA2 0.265 4.225 3.960 0.000 0.000 0.210 193 G HA3 0.265 4.225 3.960 0.000 0.000 0.210 193 G C 0.362 175.341 174.900 0.132 0.000 1.177 193 G CA 0.283 45.419 45.100 0.060 0.000 0.822 193 G HN 0.675 nan 8.290 nan 0.000 0.550 194 E N -1.238 119.060 120.200 0.164 0.000 2.302 194 E HA 0.599 4.950 4.350 0.000 0.000 0.255 194 E C -1.267 175.497 176.600 0.273 0.000 1.099 194 E CA -0.676 55.846 56.400 0.203 0.000 0.929 194 E CB 2.613 32.426 29.700 0.189 0.000 1.203 194 E HN 0.026 nan 8.360 nan 0.000 0.459 195 V N -0.132 119.918 119.914 0.227 0.000 3.114 195 V HA 0.536 4.657 4.120 0.000 0.000 0.308 195 V C -1.323 174.828 176.094 0.096 0.000 1.168 195 V CA -0.256 62.182 62.300 0.229 0.000 1.015 195 V CB 2.428 34.429 31.823 0.298 0.000 1.050 195 V HN 0.684 nan 8.190 nan 0.000 0.433 196 S N 1.715 117.427 115.700 0.020 0.000 2.661 196 S HA 0.416 4.886 4.470 0.000 0.000 0.285 196 S C 0.518 175.075 174.600 -0.072 0.000 1.138 196 S CA -0.345 57.844 58.200 -0.018 0.000 0.855 196 S CB 1.824 65.008 63.200 -0.027 0.000 1.136 196 S HN 0.899 nan 8.310 nan 0.000 0.484 197 E N 1.433 121.592 120.200 -0.067 0.000 2.058 197 E HA -0.209 4.141 4.350 0.000 0.000 0.194 197 E C 1.755 178.242 176.600 -0.187 0.000 0.997 197 E CA 1.581 57.917 56.400 -0.107 0.000 0.801 197 E CB -0.097 29.580 29.700 -0.038 0.000 0.746 197 E HN 0.687 nan 8.360 nan 0.000 0.450 198 Q N -0.234 119.512 119.800 -0.090 0.000 2.291 198 Q HA -0.072 4.268 4.340 0.000 0.000 0.205 198 Q C 1.870 177.778 176.000 -0.154 0.000 0.970 198 Q CA 1.467 57.248 55.803 -0.037 0.000 0.876 198 Q CB -0.820 27.925 28.738 0.011 0.000 0.935 198 Q HN 0.123 nan 8.270 nan 0.000 0.455 199 T N 1.811 116.230 114.554 -0.225 0.000 2.833 199 T HA -0.039 4.311 4.350 0.000 0.000 0.269 199 T C 1.844 176.285 174.700 -0.432 0.000 1.054 199 T CA 0.889 62.779 62.100 -0.351 0.000 1.135 199 T CB -0.002 68.582 68.868 -0.473 0.000 0.869 199 T HN 0.178 nan 8.240 nan 0.000 0.466 200 I N 0.984 121.309 120.570 -0.408 0.000 2.353 200 I HA -0.079 4.091 4.170 0.000 0.000 0.248 200 I C 2.315 178.267 176.117 -0.274 0.000 1.119 200 I CA 1.249 62.341 61.300 -0.347 0.000 1.417 200 I CB -1.098 36.697 38.000 -0.342 0.000 1.078 200 I HN 0.310 nan 8.210 nan 0.000 0.421 201 H N 0.169 119.179 119.070 -0.101 0.000 2.389 201 H HA 0.004 4.560 4.556 0.000 0.000 0.299 201 H C 2.452 177.733 175.328 -0.078 0.000 1.081 201 H CA 1.255 57.257 56.048 -0.076 0.000 1.345 201 H CB -0.360 29.363 29.762 -0.065 0.000 1.393 201 H HN 0.199 nan 8.280 nan 0.000 0.520 202 S N 0.521 116.220 115.700 -0.003 0.000 2.382 202 S HA -0.109 4.361 4.470 0.000 0.000 0.228 202 S C 2.431 177.015 174.600 -0.027 0.000 1.027 202 S CA 0.911 59.092 58.200 -0.032 0.000 0.991 202 S CB -0.180 62.970 63.200 -0.084 0.000 0.823 202 S HN 0.563 nan 8.310 nan 0.000 0.469 203 A N 1.767 124.555 122.820 -0.053 0.000 1.898 203 A HA -0.065 4.255 4.320 0.000 0.000 0.216 203 A C 2.155 179.739 177.584 0.001 0.000 1.181 203 A CA 1.179 53.224 52.037 0.013 0.000 0.620 203 A CB -0.390 18.634 19.000 0.039 0.000 0.819 203 A HN 0.417 nan 8.150 nan 0.000 0.442 204 R N -0.367 120.124 120.500 -0.014 0.000 2.066 204 R HA -0.068 4.273 4.340 0.000 0.000 0.232 204 R C 1.988 178.286 176.300 -0.003 0.000 1.131 204 R CA 1.582 57.673 56.100 -0.014 0.000 0.955 204 R CB -0.280 30.020 30.300 -0.001 0.000 0.851 204 R HN 0.621 nan 8.270 nan 0.000 0.432 205 E N 0.297 120.503 120.200 0.010 0.000 2.358 205 E HA -0.115 4.236 4.350 0.000 0.000 0.195 205 E C 1.351 177.952 176.600 0.002 0.000 1.010 205 E CA 0.615 57.018 56.400 0.004 0.000 0.856 205 E CB 0.303 30.005 29.700 0.004 0.000 0.795 205 E HN 0.361 nan 8.360 nan 0.000 0.504 206 Q N -0.521 119.284 119.800 0.007 0.000 2.282 206 Q HA 0.149 4.489 4.340 0.000 0.000 0.206 206 Q C 0.278 176.291 176.000 0.021 0.000 0.878 206 Q CA 0.183 55.994 55.803 0.014 0.000 0.944 206 Q CB 1.319 30.068 28.738 0.018 0.000 1.100 206 Q HN 0.264 nan 8.270 nan 0.000 0.509 207 G N 1.981 110.786 108.800 0.009 0.000 2.351 207 G HA2 -0.223 3.737 3.960 0.000 0.000 0.297 207 G HA3 -0.223 3.737 3.960 0.000 0.000 0.297 207 G C -0.336 174.572 174.900 0.014 0.000 1.054 207 G CA 0.621 45.721 45.100 -0.001 0.000 1.123 207 G HN 0.311 nan 8.290 nan 0.000 0.512 208 L N -3.160 118.076 121.223 0.023 0.000 2.409 208 L HA 0.813 5.153 4.340 0.000 0.000 0.255 208 L C -0.073 176.840 176.870 0.072 0.000 1.027 208 L CA -1.690 53.205 54.840 0.091 0.000 0.834 208 L CB 1.302 43.491 42.059 0.217 0.000 1.426 208 L HN 0.137 nan 8.230 nan 0.000 0.411 209 H N 1.056 120.307 119.070 0.302 0.000 2.580 209 H HA 0.398 4.955 4.556 0.000 0.000 0.322 209 H C -1.474 174.026 175.328 0.287 0.000 1.082 209 H CA 0.058 56.289 56.048 0.305 0.000 1.383 209 H CB 1.713 31.733 29.762 0.429 0.000 1.450 209 H HN 0.601 nan 8.280 nan 0.000 0.505 210 F N 3.906 123.900 119.950 0.072 0.000 2.480 210 F HA 0.378 4.905 4.527 0.000 0.000 0.329 210 F C -1.594 174.118 175.800 -0.146 0.000 1.091 210 F CA -0.980 57.081 58.000 0.100 0.000 0.972 210 F CB 0.968 40.047 39.000 0.131 0.000 1.150 210 F HN 0.338 nan 8.300 nan 0.000 0.467 211 Y N 3.827 123.484 120.300 -1.072 0.000 2.354 211 Y HA 0.640 5.190 4.550 0.000 0.000 0.330 211 Y C -0.393 174.938 175.900 -0.948 0.000 1.011 211 Y CA -1.208 56.467 58.100 -0.708 0.000 1.099 211 Y CB 1.894 40.187 38.460 -0.277 0.000 1.179 211 Y HN 0.810 nan 8.280 nan 0.000 0.442 212 A N 1.801 124.348 122.820 -0.456 0.000 2.341 212 A HA 0.679 4.999 4.320 0.000 0.000 0.326 212 A C 0.686 178.265 177.584 -0.009 0.000 1.402 212 A CA -0.041 51.933 52.037 -0.106 0.000 0.957 212 A CB 0.111 19.202 19.000 0.152 0.000 1.151 212 A HN 0.959 nan 8.150 nan 0.000 0.533 213 A N 2.126 124.937 122.820 -0.014 0.000 2.275 213 A HA 0.545 4.865 4.320 0.000 0.000 0.212 213 A C 1.142 178.750 177.584 0.040 0.000 1.201 213 A CA 0.604 52.643 52.037 0.002 0.000 0.843 213 A CB -0.503 18.463 19.000 -0.056 0.000 0.873 213 A HN 2.528 nan 8.150 nan 0.000 0.492 214 G N -1.810 107.039 108.800 0.083 0.000 3.226 214 G HA2 -0.110 3.850 3.960 0.000 0.000 0.685 214 G HA3 -0.110 3.850 3.960 0.000 0.000 0.685 214 G C -0.018 174.994 174.900 0.186 0.000 1.207 214 G CA 0.185 45.367 45.100 0.137 0.000 0.877 214 G HN 0.609 nan 8.290 nan 0.000 0.585 215 H N 1.038 120.193 119.070 0.142 0.000 2.276 215 H HA -0.104 4.452 4.556 0.000 0.000 0.301 215 H C 2.260 177.716 175.328 0.213 0.000 1.073 215 H CA 2.252 58.404 56.048 0.174 0.000 1.311 215 H CB 0.202 30.058 29.762 0.158 0.000 1.379 215 H HN 0.824 nan 8.280 nan 0.000 0.494 216 H N -0.063 119.213 119.070 0.344 0.000 2.357 216 H HA -0.036 4.521 4.556 0.000 0.000 0.301 216 H C 2.171 177.613 175.328 0.190 0.000 1.082 216 H CA 1.650 57.855 56.048 0.262 0.000 1.342 216 H CB -0.340 29.520 29.762 0.164 0.000 1.389 216 H HN 0.443 nan 8.280 nan 0.000 0.511 217 A N -0.213 122.726 122.820 0.198 0.000 1.883 217 A HA -0.226 4.094 4.320 0.000 0.000 0.217 217 A C 2.532 180.108 177.584 -0.013 0.000 1.186 217 A CA 2.509 54.593 52.037 0.078 0.000 0.624 217 A CB -1.331 17.725 19.000 0.094 0.000 0.822 217 A HN 0.721 nan 8.150 nan 0.000 0.444 218 T N -2.604 111.961 114.554 0.018 0.000 3.085 218 T HA 0.062 4.412 4.350 0.000 0.000 0.263 218 T C 0.928 175.611 174.700 -0.028 0.000 1.127 218 T CA 1.200 63.288 62.100 -0.019 0.000 1.103 218 T CB -0.132 68.735 68.868 -0.003 0.000 0.921 218 T HN 0.587 nan 8.240 nan 0.000 0.510 219 E N 0.317 120.515 120.200 -0.004 0.000 2.496 219 E HA 0.260 4.610 4.350 0.000 0.000 0.202 219 E C 1.531 178.059 176.600 -0.120 0.000 1.021 219 E CA -0.320 56.059 56.400 -0.036 0.000 1.015 219 E CB 0.388 30.176 29.700 0.147 0.000 1.102 219 E HN 0.461 nan 8.360 nan 0.000 0.452 220 R N -0.174 120.229 120.500 -0.162 0.000 2.156 220 R HA 0.048 4.388 4.340 0.000 0.000 0.207 220 R C 2.288 178.395 176.300 -0.322 0.000 1.040 220 R CA 0.746 56.736 56.100 -0.183 0.000 1.013 220 R CB -0.001 30.245 30.300 -0.088 0.000 0.931 220 R HN 0.135 nan 8.270 nan 0.000 0.465 221 G N 0.719 109.375 108.800 -0.240 0.000 2.491 221 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 221 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 221 G C 1.443 176.195 174.900 -0.246 0.000 1.180 221 G CA 1.125 46.083 45.100 -0.236 0.000 0.774 221 G HN 0.441 nan 8.290 nan 0.000 0.562 222 G N 0.901 109.565 108.800 -0.226 0.000 2.511 222 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 222 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 222 G C 1.777 176.553 174.900 -0.207 0.000 1.218 222 G CA 1.013 45.989 45.100 -0.206 0.000 0.788 222 G HN 0.420 nan 8.290 nan 0.000 0.560 223 I N 0.643 121.089 120.570 -0.207 0.000 2.454 223 I HA -0.033 4.137 4.170 0.000 0.000 0.254 223 I C 2.619 178.582 176.117 -0.257 0.000 1.156 223 I CA 1.356 62.578 61.300 -0.131 0.000 1.433 223 I CB -0.175 37.835 38.000 0.016 0.000 1.082 223 I HN 0.209 nan 8.210 nan 0.000 0.432 224 R N 0.428 120.600 120.500 -0.547 0.000 2.090 224 R HA -0.064 4.276 4.340 0.000 0.000 0.228 224 R C 2.221 178.354 176.300 -0.280 0.000 1.110 224 R CA 1.324 57.025 56.100 -0.665 0.000 0.973 224 R CB -0.374 29.363 30.300 -0.937 0.000 0.869 224 R HN 0.398 nan 8.270 nan 0.000 0.440 225 A N 1.059 123.748 122.820 -0.219 0.000 1.930 225 A HA -0.104 4.216 4.320 0.000 0.000 0.217 225 A C 1.991 179.546 177.584 -0.048 0.000 1.175 225 A CA 0.937 52.908 52.037 -0.109 0.000 0.627 225 A CB -0.501 18.439 19.000 -0.100 0.000 0.815 225 A HN 0.377 nan 8.150 nan 0.000 0.443 226 L N 0.254 121.428 121.223 -0.083 0.000 2.046 226 L HA -0.106 4.234 4.340 0.000 0.000 0.208 226 L C 2.456 179.361 176.870 0.057 0.000 1.077 226 L CA 2.543 57.357 54.840 -0.043 0.000 0.747 226 L CB -0.745 41.247 42.059 -0.111 0.000 0.896 226 L HN 0.303 nan 8.230 nan 0.000 0.432 227 S N -0.745 114.967 115.700 0.019 0.000 2.382 227 S HA -0.230 4.240 4.470 0.000 0.000 0.228 227 S C 1.882 176.511 174.600 0.048 0.000 1.027 227 S CA 1.449 59.679 58.200 0.051 0.000 0.991 227 S CB -0.314 62.928 63.200 0.070 0.000 0.823 227 S HN 0.575 nan 8.310 nan 0.000 0.469 228 E N -0.370 119.853 120.200 0.038 0.000 2.107 228 E HA -0.156 4.194 4.350 0.000 0.000 0.191 228 E C 1.713 178.344 176.600 0.051 0.000 0.982 228 E CA 0.802 57.220 56.400 0.031 0.000 0.809 228 E CB -0.122 29.589 29.700 0.018 0.000 0.756 228 E HN 0.708 nan 8.360 nan 0.000 0.459 229 W N 0.727 121.976 121.300 -0.084 0.000 2.425 229 W HA -0.066 4.594 4.660 0.000 0.000 0.277 229 W C 1.413 177.880 176.519 -0.088 0.000 1.231 229 W CA 0.910 58.202 57.345 -0.089 0.000 1.248 229 W CB 0.068 29.457 29.460 -0.118 0.000 1.117 229 W HN 0.049 nan 8.180 nan 0.000 0.568 230 L N 0.414 121.632 121.223 -0.009 0.000 2.162 230 L HA -0.107 4.234 4.340 0.000 0.000 0.205 230 L C 2.213 178.959 176.870 -0.207 0.000 1.086 230 L CA 0.748 55.486 54.840 -0.170 0.000 0.778 230 L CB -0.797 41.258 42.059 -0.007 0.000 0.928 230 L HN -0.085 nan 8.230 nan 0.000 0.446 231 N N 0.266 118.894 118.700 -0.118 0.000 2.309 231 N HA -0.159 4.582 4.740 0.000 0.000 0.182 231 N C 1.455 176.868 175.510 -0.162 0.000 1.018 231 N CA 1.099 54.085 53.050 -0.106 0.000 0.876 231 N CB 0.079 38.535 38.487 -0.051 0.000 0.972 231 N HN 0.468 nan 8.380 nan 0.000 0.434 232 E N -0.141 119.922 120.200 -0.229 0.000 2.385 232 E HA 0.135 4.485 4.350 0.000 0.000 0.194 232 E C 0.473 176.855 176.600 -0.365 0.000 1.013 232 E CA 0.227 56.478 56.400 -0.248 0.000 0.866 232 E CB 0.264 29.835 29.700 -0.214 0.000 0.832 232 E HN 0.282 nan 8.360 nan 0.000 0.500 233 N N 0.561 118.929 118.700 -0.553 0.000 2.197 233 N HA 0.040 4.780 4.740 0.000 0.000 0.228 233 N C -0.222 175.023 175.510 -0.442 0.000 1.212 233 N CA 0.367 53.045 53.050 -0.620 0.000 0.883 233 N CB 1.477 39.230 38.487 -1.224 0.000 1.107 233 N HN 0.100 nan 8.380 nan 0.000 0.519 234 T N -3.543 110.826 114.554 -0.308 0.000 2.731 234 T HA 0.277 4.628 4.350 0.000 0.000 0.300 234 T C -0.712 173.905 174.700 -0.138 0.000 1.283 234 T CA -0.559 61.422 62.100 -0.198 0.000 1.005 234 T CB 1.897 70.663 68.868 -0.170 0.000 1.420 234 T HN -0.298 nan 8.240 nan 0.000 0.503 235 D N 0.406 120.751 120.400 -0.091 0.000 2.342 235 D HA 0.284 4.924 4.640 0.000 0.000 0.221 235 D C 0.524 176.795 176.300 -0.048 0.000 1.101 235 D CA -0.023 53.938 54.000 -0.064 0.000 0.837 235 D CB 0.109 40.882 40.800 -0.045 0.000 0.938 235 D HN 0.413 nan 8.370 nan 0.000 0.508 236 L N 0.775 121.965 121.223 -0.054 0.000 2.467 236 L HA 0.071 4.412 4.340 0.000 0.000 0.270 236 L C 0.587 177.443 176.870 -0.023 0.000 1.205 236 L CA 0.043 54.865 54.840 -0.030 0.000 0.828 236 L CB 0.423 42.464 42.059 -0.030 0.000 1.101 236 L HN -0.166 nan 8.230 nan 0.000 0.479 237 D N 1.743 122.141 120.400 -0.003 0.000 2.473 237 D HA 0.391 5.031 4.640 0.000 0.000 0.226 237 D C -1.071 175.241 176.300 0.021 0.000 1.089 237 D CA -0.325 53.678 54.000 0.005 0.000 0.883 237 D CB 0.967 41.772 40.800 0.008 0.000 1.029 237 D HN 0.087 nan 8.370 nan 0.000 0.517 238 V N 3.279 123.207 119.914 0.024 0.000 2.417 238 V HA 0.545 4.665 4.120 0.000 0.000 0.291 238 V C 0.366 176.500 176.094 0.066 0.000 1.024 238 V CA -0.717 61.611 62.300 0.048 0.000 0.861 238 V CB 1.655 33.505 31.823 0.045 0.000 0.985 238 V HN 0.552 nan 8.190 nan 0.000 0.436 239 T N 5.074 119.677 114.554 0.082 0.000 2.829 239 T HA 0.576 4.927 4.350 0.000 0.000 0.280 239 T C -0.769 174.023 174.700 0.154 0.000 0.999 239 T CA -0.245 61.911 62.100 0.094 0.000 0.983 239 T CB 1.502 70.402 68.868 0.054 0.000 0.968 239 T HN 0.498 nan 8.240 nan 0.000 0.446 240 F N 3.754 123.722 119.950 0.030 0.000 2.404 240 F HA 0.730 5.257 4.527 0.000 0.000 0.339 240 F C -1.414 174.411 175.800 0.041 0.000 1.105 240 F CA -1.651 56.371 58.000 0.037 0.000 1.087 240 F CB 0.435 39.451 39.000 0.027 0.000 1.143 240 F HN 0.294 nan 8.300 nan 0.000 0.491 241 I N 5.501 125.587 120.570 -0.807 0.000 2.439 241 I HA 0.199 4.369 4.170 0.000 0.000 0.285 241 I C -0.874 174.676 176.117 -0.944 0.000 1.021 241 I CA -0.745 60.128 61.300 -0.711 0.000 1.091 241 I CB 1.344 39.180 38.000 -0.274 0.000 1.242 241 I HN 0.454 nan 8.210 nan 0.000 0.439 242 D N 7.668 127.586 120.400 -0.805 0.000 2.422 242 D HA 0.264 4.904 4.640 0.000 0.000 0.227 242 D C -0.411 175.850 176.300 -0.065 0.000 1.190 242 D CA -0.055 53.762 54.000 -0.304 0.000 0.905 242 D CB 0.352 41.134 40.800 -0.031 0.000 1.034 242 D HN 0.360 nan 8.370 nan 0.000 0.507 243 I N 5.602 126.174 120.570 0.003 0.000 2.287 243 I HA 0.205 4.375 4.170 0.000 0.000 0.290 243 I C -1.823 174.225 176.117 -0.114 0.000 1.069 243 I CA -1.987 59.292 61.300 -0.034 0.000 1.237 243 I CB 1.141 39.124 38.000 -0.028 0.000 1.418 243 I HN 0.175 nan 8.210 nan 0.000 0.481 244 P HA -0.116 nan 4.420 nan 0.000 0.263 244 P C -0.699 176.392 177.300 -0.350 0.000 1.162 244 P CA 0.510 63.488 63.100 -0.204 0.000 0.758 244 P CB 0.282 31.936 31.700 -0.077 0.000 0.773 245 N N 3.627 122.034 118.700 -0.488 0.000 2.542 245 N HA 0.179 4.919 4.740 0.000 0.000 0.288 245 N C -2.199 173.244 175.510 -0.111 0.000 1.115 245 N CA -1.974 50.886 53.050 -0.317 0.000 0.924 245 N CB 1.365 39.605 38.487 -0.412 0.000 1.526 245 N HN 0.086 nan 8.380 nan 0.000 0.515 246 P HA 0.091 nan 4.420 nan 0.000 0.233 246 P C 0.308 177.642 177.300 0.056 0.000 1.167 246 P CA 0.284 63.396 63.100 0.019 0.000 0.770 246 P CB 0.387 32.092 31.700 0.008 0.000 0.837 247 A N 0.000 122.853 122.820 0.055 0.000 2.254 247 A HA 0.000 4.320 4.320 0.000 0.000 0.244 247 A CA 0.000 52.090 52.037 0.088 0.000 0.836 247 A CB 0.000 19.023 19.000 0.039 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486