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 1wei_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQASQFSAQV LDWYDKYGRA TLPWQIDKTP YKVWLSEVML QQTQVATVIP DATA SEQUENCE YFERFMARFP TVTDLANAPL DEVLHLWTGL GYYARARNLH KAAQQVATLH DATA SEQUENCE GGKFPETFEE VAALPGVGRS TAGAILSLSL GKHFPILDGN VKRVLARXYA DATA SEQUENCE VSGWPGKKEV ENKLWXLSEQ VTPAVGVERF NQAMMDLGAM XCTRSKPKCX DATA SEQUENCE LCPLQNGCIA AANNSWALYP GKKP 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 0.000 176.480 176.300 0.300 0.000 1.140 1 M CA 0.000 55.422 55.300 0.203 0.000 0.988 1 M CB 0.000 32.680 32.600 0.134 0.000 1.302 2 Q N 2.262 122.173 119.800 0.185 0.000 2.304 2 Q HA 0.151 4.484 4.340 -0.012 0.000 0.301 2 Q C 1.151 177.263 176.000 0.185 0.000 1.063 2 Q CA 0.727 56.617 55.803 0.145 0.000 0.947 2 Q CB 1.030 29.822 28.738 0.090 0.000 1.201 2 Q HN 0.793 nan 8.270 nan 0.000 0.389 3 A N 2.646 125.534 122.820 0.113 0.000 1.892 3 A HA -0.273 4.040 4.320 -0.012 0.000 0.218 3 A C 2.184 179.827 177.584 0.099 0.000 1.188 3 A CA 2.242 54.323 52.037 0.074 0.000 0.631 3 A CB -0.835 18.137 19.000 -0.048 0.000 0.822 3 A HN 0.885 nan 8.150 nan 0.000 0.447 4 S N -0.864 114.872 115.700 0.059 0.000 2.383 4 S HA -0.262 4.201 4.470 -0.012 0.000 0.229 4 S C 1.981 176.638 174.600 0.095 0.000 1.030 4 S CA 1.659 59.888 58.200 0.048 0.000 1.002 4 S CB -0.388 62.827 63.200 0.025 0.000 0.829 4 S HN 0.569 nan 8.310 nan 0.000 0.467 5 Q N 0.421 120.296 119.800 0.125 0.000 2.137 5 Q HA 0.102 4.434 4.340 -0.012 0.000 0.198 5 Q C 1.676 177.784 176.000 0.179 0.000 0.960 5 Q CA 1.123 57.000 55.803 0.124 0.000 0.847 5 Q CB -0.706 28.093 28.738 0.100 0.000 0.915 5 Q HN 0.557 nan 8.270 nan 0.000 0.448 6 F N 0.642 120.644 119.950 0.086 0.000 2.046 6 F HA -0.226 4.295 4.527 -0.010 0.000 0.297 6 F C 2.389 178.300 175.800 0.184 0.000 1.123 6 F CA 2.115 60.194 58.000 0.130 0.000 1.199 6 F CB -0.920 38.188 39.000 0.181 0.000 0.972 6 F HN 0.243 nan 8.300 nan 0.000 0.474 7 S N 0.559 116.562 115.700 0.505 0.000 2.382 7 S HA -0.159 4.304 4.470 -0.012 0.000 0.228 7 S C 2.261 177.028 174.600 0.278 0.000 1.027 7 S CA 0.985 59.388 58.200 0.340 0.000 0.991 7 S CB -1.319 61.816 63.200 -0.108 0.000 0.823 7 S HN 0.466 nan 8.310 nan 0.000 0.469 8 A N 1.684 124.611 122.820 0.179 0.000 1.902 8 A HA -0.112 4.201 4.320 -0.012 0.000 0.217 8 A C 2.386 180.064 177.584 0.156 0.000 1.181 8 A CA 1.545 53.667 52.037 0.141 0.000 0.623 8 A CB -0.819 18.238 19.000 0.096 0.000 0.818 8 A HN 0.679 nan 8.150 nan 0.000 0.443 9 Q N -0.590 119.287 119.800 0.129 0.000 2.119 9 Q HA -0.084 4.249 4.340 -0.012 0.000 0.201 9 Q C 2.145 178.237 176.000 0.153 0.000 0.972 9 Q CA 1.486 57.347 55.803 0.096 0.000 0.847 9 Q CB -0.286 28.447 28.738 -0.007 0.000 0.903 9 Q HN 0.500 nan 8.270 nan 0.000 0.433 10 V N 1.179 121.192 119.914 0.166 0.000 2.358 10 V HA -0.238 3.875 4.120 -0.012 0.000 0.246 10 V C 2.171 178.507 176.094 0.403 0.000 1.047 10 V CA 1.417 63.858 62.300 0.236 0.000 1.035 10 V CB -0.424 31.532 31.823 0.222 0.000 0.658 10 V HN 0.330 nan 8.190 nan 0.000 0.452 11 L N -0.379 121.067 121.223 0.371 0.000 2.056 11 L HA -0.155 4.178 4.340 -0.012 0.000 0.207 11 L C 2.387 179.433 176.870 0.292 0.000 1.078 11 L CA 1.477 56.520 54.840 0.338 0.000 0.749 11 L CB -0.689 41.531 42.059 0.268 0.000 0.901 11 L HN 0.341 nan 8.230 nan 0.000 0.433 12 D N -0.825 119.721 120.400 0.243 0.000 2.144 12 D HA -0.235 4.398 4.640 -0.012 0.000 0.199 12 D C 1.731 178.161 176.300 0.217 0.000 0.984 12 D CA 1.115 55.225 54.000 0.182 0.000 0.834 12 D CB -0.166 40.725 40.800 0.152 0.000 0.955 12 D HN 0.431 nan 8.370 nan 0.000 0.465 13 W N 0.775 122.159 121.300 0.139 0.000 2.379 13 W HA -0.251 4.401 4.660 -0.013 0.000 0.307 13 W C 2.237 178.889 176.519 0.221 0.000 1.200 13 W CA 1.036 58.505 57.345 0.206 0.000 1.297 13 W CB -0.763 28.796 29.460 0.165 0.000 1.140 13 W HN -0.049 nan 8.180 nan 0.000 0.507 14 Y N 1.764 122.111 120.300 0.077 0.000 2.207 14 Y HA -0.249 4.295 4.550 -0.010 0.000 0.287 14 Y C 2.070 177.837 175.900 -0.221 0.000 1.156 14 Y CA 2.479 60.474 58.100 -0.175 0.000 1.182 14 Y CB -0.712 37.788 38.460 0.066 0.000 0.979 14 Y HN -0.105 nan 8.280 nan 0.000 0.521 15 D N -0.236 120.100 120.400 -0.106 0.000 2.263 15 D HA -0.146 4.487 4.640 -0.012 0.000 0.208 15 D C 1.919 178.012 176.300 -0.346 0.000 0.971 15 D CA 1.347 55.236 54.000 -0.186 0.000 0.867 15 D CB -0.047 40.721 40.800 -0.052 0.000 0.929 15 D HN 0.399 nan 8.370 nan 0.000 0.492 16 K N -1.213 118.891 120.400 -0.494 0.000 2.365 16 K HA 0.025 4.338 4.320 -0.012 0.000 0.195 16 K C 0.603 176.576 176.600 -1.045 0.000 1.079 16 K CA 0.320 56.153 56.287 -0.758 0.000 0.979 16 K CB 0.394 32.353 32.500 -0.902 0.000 0.929 16 K HN 0.031 nan 8.250 nan 0.000 0.523 17 Y N -0.948 118.970 120.300 -0.637 0.000 2.563 17 Y HA 0.366 4.908 4.550 -0.013 0.000 0.250 17 Y C 0.860 176.291 175.900 -0.780 0.000 1.126 17 Y CA -0.580 57.113 58.100 -0.678 0.000 1.231 17 Y CB 0.846 38.807 38.460 -0.831 0.000 1.288 17 Y HN 0.015 nan 8.280 nan 0.000 0.537 18 G N 2.070 110.343 108.800 -0.878 0.000 2.734 18 G HA2 0.100 4.052 3.960 -0.012 0.000 0.287 18 G HA3 0.100 4.052 3.960 -0.012 0.000 0.287 18 G C -0.034 174.390 174.900 -0.793 0.000 0.728 18 G CA -0.504 43.848 45.100 -1.247 0.000 1.999 18 G HN 0.233 nan 8.290 nan 0.000 0.535 19 R N 1.662 121.927 120.500 -0.393 0.000 2.387 19 R HA 0.306 4.639 4.340 -0.012 0.000 0.321 19 R C 0.702 176.915 176.300 -0.145 0.000 1.174 19 R CA 0.092 56.053 56.100 -0.232 0.000 1.002 19 R CB 0.709 30.922 30.300 -0.144 0.000 1.028 19 R HN 0.367 nan 8.270 nan 0.000 0.482 20 A N 2.256 124.990 122.820 -0.144 0.000 3.232 20 A HA 0.138 4.451 4.320 -0.012 0.000 0.312 20 A C 0.914 178.435 177.584 -0.104 0.000 1.185 20 A CA -0.580 51.430 52.037 -0.045 0.000 1.011 20 A CB -0.040 19.007 19.000 0.079 0.000 1.096 20 A HN 0.683 nan 8.150 nan 0.000 0.543 21 T N -2.015 112.447 114.554 -0.154 0.000 3.040 21 T HA 0.368 4.711 4.350 -0.012 0.000 0.266 21 T C 0.442 174.981 174.700 -0.268 0.000 1.005 21 T CA -0.155 61.841 62.100 -0.173 0.000 0.906 21 T CB -0.543 68.240 68.868 -0.142 0.000 1.082 21 T HN 0.285 nan 8.240 nan 0.000 0.531 22 L N 1.688 122.662 121.223 -0.414 0.000 2.467 22 L HA 0.253 4.586 4.340 -0.012 0.000 0.270 22 L C -1.160 175.243 176.870 -0.779 0.000 1.205 22 L CA -1.986 52.397 54.840 -0.761 0.000 0.828 22 L CB 0.593 41.901 42.059 -1.252 0.000 1.101 22 L HN -0.057 nan 8.230 nan 0.000 0.479 23 P HA -0.210 nan 4.420 nan 0.000 0.216 23 P C 0.844 177.994 177.300 -0.249 0.000 1.157 23 P CA 1.659 64.559 63.100 -0.333 0.000 0.880 23 P CB -0.050 31.614 31.700 -0.060 0.000 0.791 24 W N -0.738 120.305 121.300 -0.429 0.000 3.077 24 W HA 0.167 4.822 4.660 -0.009 0.000 0.245 24 W C 1.161 177.597 176.519 -0.138 0.000 1.316 24 W CA 0.068 57.183 57.345 -0.384 0.000 1.537 24 W CB -1.510 27.505 29.460 -0.740 0.000 1.131 24 W HN 0.057 nan 8.180 nan 0.000 0.695 25 Q N 0.505 120.195 119.800 -0.183 0.000 2.247 25 Q HA 0.158 4.490 4.340 -0.012 0.000 0.211 25 Q C 0.172 176.163 176.000 -0.016 0.000 0.861 25 Q CA -0.027 55.745 55.803 -0.052 0.000 0.949 25 Q CB 0.692 29.356 28.738 -0.123 0.000 1.115 25 Q HN 0.167 nan 8.270 nan 0.000 0.507 26 I N 1.707 122.264 120.570 -0.022 0.000 2.377 26 I HA 0.146 4.309 4.170 -0.012 0.000 0.293 26 I C -0.464 175.693 176.117 0.065 0.000 0.987 26 I CA -0.460 60.848 61.300 0.012 0.000 1.185 26 I CB 1.395 39.389 38.000 -0.011 0.000 1.341 26 I HN 0.074 nan 8.210 nan 0.000 0.455 27 D N 3.938 124.378 120.400 0.067 0.000 2.697 27 D HA -0.192 4.441 4.640 -0.012 0.000 0.238 27 D C 0.193 176.561 176.300 0.114 0.000 1.152 27 D CA 0.806 54.858 54.000 0.086 0.000 0.666 27 D CB -0.845 40.008 40.800 0.089 0.000 1.037 27 D HN 0.565 nan 8.370 nan 0.000 0.423 28 K N 0.434 120.900 120.400 0.109 0.000 2.436 28 K HA 0.306 4.618 4.320 -0.012 0.000 0.275 28 K C 1.008 177.681 176.600 0.123 0.000 0.999 28 K CA 0.423 56.785 56.287 0.126 0.000 0.980 28 K CB 0.601 33.169 32.500 0.114 0.000 0.919 28 K HN 0.362 nan 8.250 nan 0.000 0.484 29 T N -0.647 113.987 114.554 0.133 0.000 2.883 29 T HA 0.274 4.617 4.350 -0.012 0.000 0.301 29 T C -2.437 172.303 174.700 0.067 0.000 1.158 29 T CA -2.016 60.156 62.100 0.120 0.000 1.007 29 T CB 1.915 70.884 68.868 0.169 0.000 1.186 29 T HN 0.135 nan 8.240 nan 0.000 0.499 30 P HA -0.110 nan 4.420 nan 0.000 0.216 30 P C 1.059 178.067 177.300 -0.486 0.000 1.150 30 P CA 0.810 63.780 63.100 -0.217 0.000 0.837 30 P CB -0.147 31.455 31.700 -0.164 0.000 0.786 31 Y N 1.415 121.456 120.300 -0.431 0.000 2.097 31 Y HA -0.218 4.323 4.550 -0.014 0.000 0.282 31 Y C 1.941 177.917 175.900 0.126 0.000 1.152 31 Y CA 1.696 59.680 58.100 -0.192 0.000 1.136 31 Y CB -0.836 37.683 38.460 0.099 0.000 0.975 31 Y HN -0.177 nan 8.280 nan 0.000 0.498 32 K N -0.673 119.743 120.400 0.027 0.000 2.097 32 K HA -0.122 4.191 4.320 -0.012 0.000 0.206 32 K C 2.017 178.701 176.600 0.139 0.000 1.049 32 K CA 1.615 57.966 56.287 0.107 0.000 0.933 32 K CB -0.352 32.339 32.500 0.319 0.000 0.717 32 K HN 0.218 nan 8.250 nan 0.000 0.442 33 V N 0.190 120.146 119.914 0.070 0.000 2.358 33 V HA -0.221 3.892 4.120 -0.012 0.000 0.246 33 V C 1.930 178.016 176.094 -0.013 0.000 1.047 33 V CA 1.662 63.977 62.300 0.026 0.000 1.035 33 V CB -0.544 31.306 31.823 0.045 0.000 0.658 33 V HN 0.508 nan 8.190 nan 0.000 0.452 34 W N 0.906 122.079 121.300 -0.212 0.000 2.333 34 W HA -0.236 4.415 4.660 -0.016 0.000 0.316 34 W C 2.130 178.588 176.519 -0.102 0.000 1.215 34 W CA 1.912 59.164 57.345 -0.156 0.000 1.278 34 W CB -0.648 28.680 29.460 -0.220 0.000 1.154 34 W HN 0.224 nan 8.180 nan 0.000 0.486 35 L N 1.821 122.814 121.223 -0.382 0.000 2.012 35 L HA -0.216 4.116 4.340 -0.012 0.000 0.210 35 L C 2.860 179.499 176.870 -0.384 0.000 1.073 35 L CA 3.170 57.647 54.840 -0.605 0.000 0.748 35 L CB -1.473 40.346 42.059 -0.400 0.000 0.891 35 L HN 0.236 nan 8.230 nan 0.000 0.431 36 S N -1.652 113.886 115.700 -0.270 0.000 2.383 36 S HA -0.153 4.310 4.470 -0.012 0.000 0.227 36 S C 1.820 176.039 174.600 -0.634 0.000 1.026 36 S CA 0.953 58.768 58.200 -0.643 0.000 0.981 36 S CB -0.654 61.825 63.200 -1.201 0.000 0.818 36 S HN 0.532 nan 8.310 nan 0.000 0.472 37 E N 1.248 121.191 120.200 -0.428 0.000 2.077 37 E HA -0.039 4.304 4.350 -0.012 0.000 0.193 37 E C 2.372 178.812 176.600 -0.267 0.000 0.989 37 E CA 1.084 57.303 56.400 -0.301 0.000 0.800 37 E CB -0.685 28.928 29.700 -0.145 0.000 0.746 37 E HN 0.483 nan 8.360 nan 0.000 0.452 38 V N 1.381 121.110 119.914 -0.308 0.000 2.343 38 V HA -0.247 3.866 4.120 -0.012 0.000 0.247 38 V C 2.447 178.451 176.094 -0.149 0.000 1.051 38 V CA 1.625 63.786 62.300 -0.231 0.000 1.036 38 V CB -0.460 31.150 31.823 -0.356 0.000 0.654 38 V HN 0.248 nan 8.190 nan 0.000 0.451 39 M N -0.823 118.630 119.600 -0.245 0.000 2.175 39 M HA -0.115 4.358 4.480 -0.012 0.000 0.264 39 M C 2.003 178.111 176.300 -0.320 0.000 1.063 39 M CA 1.784 56.890 55.300 -0.323 0.000 1.119 39 M CB -0.330 31.980 32.600 -0.483 0.000 1.377 39 M HN 0.264 nan 8.290 nan 0.000 0.415 40 L N -0.433 120.580 121.223 -0.351 0.000 2.478 40 L HA -0.109 4.224 4.340 -0.012 0.000 0.223 40 L C 2.308 179.061 176.870 -0.194 0.000 1.140 40 L CA 0.387 55.051 54.840 -0.293 0.000 0.842 40 L CB -0.493 41.349 42.059 -0.362 0.000 0.953 40 L HN 0.369 nan 8.230 nan 0.000 0.452 41 Q N 0.303 120.001 119.800 -0.171 0.000 2.112 41 Q HA -0.251 4.081 4.340 -0.012 0.000 0.206 41 Q C 1.051 176.960 176.000 -0.152 0.000 0.987 41 Q CA 1.568 57.289 55.803 -0.137 0.000 0.858 41 Q CB -0.014 28.655 28.738 -0.114 0.000 0.905 41 Q HN 0.604 nan 8.270 nan 0.000 0.420 42 Q N -0.937 118.766 119.800 -0.161 0.000 2.057 42 Q HA 0.188 4.521 4.340 -0.012 0.000 0.216 42 Q C -0.915 175.031 176.000 -0.091 0.000 0.788 42 Q CA -0.073 55.617 55.803 -0.189 0.000 1.053 42 Q CB 1.931 30.410 28.738 -0.431 0.000 1.210 42 Q HN 0.020 nan 8.270 nan 0.000 0.455 43 T N 0.559 115.047 114.554 -0.110 0.000 2.893 43 T HA 0.303 4.645 4.350 -0.012 0.000 0.293 43 T C -0.539 174.103 174.700 -0.096 0.000 1.027 43 T CA -0.694 61.342 62.100 -0.107 0.000 0.988 43 T CB 2.110 70.859 68.868 -0.199 0.000 1.043 43 T HN 0.044 nan 8.240 nan 0.000 0.461 44 Q N 1.128 120.895 119.800 -0.056 0.000 2.392 44 Q HA 0.196 4.529 4.340 -0.012 0.000 0.262 44 Q C 1.283 177.278 176.000 -0.008 0.000 1.003 44 Q CA -0.421 55.367 55.803 -0.024 0.000 0.888 44 Q CB 0.785 29.521 28.738 -0.003 0.000 1.260 44 Q HN 0.434 nan 8.270 nan 0.000 0.435 45 V N 2.026 121.961 119.914 0.035 0.000 2.282 45 V HA -0.362 3.750 4.120 -0.012 0.000 0.249 45 V C 2.027 178.204 176.094 0.138 0.000 1.057 45 V CA 2.464 64.838 62.300 0.125 0.000 1.032 45 V CB -1.046 30.881 31.823 0.173 0.000 0.645 45 V HN 0.990 nan 8.190 nan 0.000 0.447 46 A N -0.391 122.478 122.820 0.083 0.000 1.908 46 A HA -0.256 4.057 4.320 -0.012 0.000 0.218 46 A C 2.387 180.022 177.584 0.086 0.000 1.181 46 A CA 2.658 54.738 52.037 0.072 0.000 0.627 46 A CB -0.976 18.050 19.000 0.043 0.000 0.818 46 A HN 0.530 nan 8.150 nan 0.000 0.445 47 T N -0.638 113.957 114.554 0.069 0.000 2.857 47 T HA -0.061 4.282 4.350 -0.012 0.000 0.266 47 T C 1.839 176.627 174.700 0.147 0.000 1.048 47 T CA 1.379 63.531 62.100 0.086 0.000 1.139 47 T CB -0.286 68.592 68.868 0.017 0.000 0.874 47 T HN 0.159 nan 8.240 nan 0.000 0.455 48 V N 1.530 121.493 119.914 0.081 0.000 2.427 48 V HA -0.105 4.007 4.120 -0.012 0.000 0.248 48 V C 2.361 178.624 176.094 0.283 0.000 1.051 48 V CA 1.130 63.477 62.300 0.079 0.000 1.048 48 V CB -0.673 31.096 31.823 -0.091 0.000 0.666 48 V HN 0.490 nan 8.190 nan 0.000 0.456 49 I N 0.301 121.066 120.570 0.325 0.000 2.113 49 I HA -0.263 3.899 4.170 -0.012 0.000 0.242 49 I C -0.056 176.235 176.117 0.292 0.000 1.057 49 I CA 2.159 63.668 61.300 0.348 0.000 1.314 49 I CB -1.697 36.404 38.000 0.168 0.000 1.022 49 I HN 0.365 nan 8.210 nan 0.000 0.408 50 P HA -0.164 nan 4.420 nan 0.000 0.217 50 P C 1.374 178.701 177.300 0.045 0.000 1.150 50 P CA 1.544 64.677 63.100 0.055 0.000 0.832 50 P CB -0.086 31.572 31.700 -0.069 0.000 0.787 51 Y N -2.338 118.022 120.300 0.100 0.000 2.200 51 Y HA -0.130 4.413 4.550 -0.011 0.000 0.290 51 Y C 2.309 178.332 175.900 0.205 0.000 1.137 51 Y CA 1.052 59.220 58.100 0.114 0.000 1.163 51 Y CB -1.171 37.233 38.460 -0.093 0.000 0.988 51 Y HN -0.111 nan 8.280 nan 0.000 0.518 52 F N 1.231 121.312 119.950 0.219 0.000 2.126 52 F HA -0.214 4.305 4.527 -0.013 0.000 0.299 52 F C 2.176 178.118 175.800 0.238 0.000 1.096 52 F CA 1.620 59.737 58.000 0.194 0.000 1.255 52 F CB -0.137 39.032 39.000 0.283 0.000 0.997 52 F HN -0.048 nan 8.300 nan 0.000 0.479 53 E N 0.382 120.742 120.200 0.267 0.000 2.072 53 E HA -0.176 4.167 4.350 -0.012 0.000 0.191 53 E C 2.414 179.037 176.600 0.038 0.000 0.985 53 E CA 1.050 57.522 56.400 0.121 0.000 0.801 53 E CB -0.424 29.364 29.700 0.146 0.000 0.750 53 E HN 0.490 nan 8.360 nan 0.000 0.452 54 R N -0.492 120.053 120.500 0.076 0.000 2.081 54 R HA -0.078 4.254 4.340 -0.012 0.000 0.235 54 R C 2.356 178.662 176.300 0.010 0.000 1.131 54 R CA 0.976 57.090 56.100 0.023 0.000 0.960 54 R CB -0.314 29.994 30.300 0.012 0.000 0.856 54 R HN 0.128 nan 8.270 nan 0.000 0.436 55 F N 0.368 120.305 119.950 -0.021 0.000 2.146 55 F HA -0.148 4.372 4.527 -0.011 0.000 0.298 55 F C 2.440 178.255 175.800 0.025 0.000 1.096 55 F CA 1.179 59.226 58.000 0.079 0.000 1.275 55 F CB -0.121 38.964 39.000 0.141 0.000 1.008 55 F HN -0.072 nan 8.300 nan 0.000 0.480 56 M N -0.614 118.989 119.600 0.004 0.000 2.229 56 M HA -0.084 4.388 4.480 -0.012 0.000 0.264 56 M C 2.421 178.736 176.300 0.025 0.000 1.063 56 M CA 1.374 56.660 55.300 -0.023 0.000 1.114 56 M CB -1.686 30.774 32.600 -0.232 0.000 1.387 56 M HN 0.171 nan 8.290 nan 0.000 0.420 57 A N -0.134 122.664 122.820 -0.036 0.000 1.897 57 A HA -0.150 4.163 4.320 -0.012 0.000 0.215 57 A C 2.322 179.829 177.584 -0.128 0.000 1.181 57 A CA 1.698 53.701 52.037 -0.056 0.000 0.620 57 A CB -0.461 18.500 19.000 -0.064 0.000 0.821 57 A HN 0.383 nan 8.150 nan 0.000 0.443 58 R N -1.165 119.164 120.500 -0.285 0.000 2.093 58 R HA 0.041 4.374 4.340 -0.012 0.000 0.224 58 R C -0.733 175.215 176.300 -0.588 0.000 1.101 58 R CA 0.983 56.737 56.100 -0.576 0.000 0.979 58 R CB -0.343 29.340 30.300 -1.029 0.000 0.877 58 R HN 0.341 nan 8.270 nan 0.000 0.441 59 F N 0.270 120.262 119.950 0.070 0.000 2.449 59 F HA 0.437 4.958 4.527 -0.010 0.000 0.344 59 F C -1.917 174.026 175.800 0.238 0.000 1.180 59 F CA -2.968 55.130 58.000 0.164 0.000 1.209 59 F CB 1.801 40.965 39.000 0.272 0.000 1.440 59 F HN -0.046 nan 8.300 nan 0.000 0.526 60 P HA -0.082 nan 4.420 nan 0.000 0.219 60 P C 0.509 177.958 177.300 0.248 0.000 1.146 60 P CA 1.418 64.662 63.100 0.240 0.000 0.808 60 P CB 0.206 31.985 31.700 0.133 0.000 0.779 61 T N -6.375 108.242 114.554 0.105 0.000 2.901 61 T HA 0.307 4.649 4.350 -0.012 0.000 0.293 61 T C 0.714 175.129 174.700 -0.474 0.000 1.084 61 T CA -0.739 61.221 62.100 -0.233 0.000 1.008 61 T CB 1.446 70.256 68.868 -0.095 0.000 1.170 61 T HN -0.243 nan 8.240 nan 0.000 0.509 62 V N 1.309 120.731 119.914 -0.819 0.000 2.490 62 V HA -0.091 4.022 4.120 -0.012 0.000 0.250 62 V C 2.321 178.352 176.094 -0.106 0.000 1.061 62 V CA 2.772 64.811 62.300 -0.435 0.000 1.064 62 V CB -1.204 30.487 31.823 -0.219 0.000 0.670 62 V HN 1.119 nan 8.190 nan 0.000 0.461 63 T N -0.219 114.282 114.554 -0.089 0.000 2.867 63 T HA -0.134 4.208 4.350 -0.012 0.000 0.268 63 T C 1.562 176.282 174.700 0.033 0.000 1.057 63 T CA 1.527 63.612 62.100 -0.024 0.000 1.136 63 T CB -0.349 68.508 68.868 -0.017 0.000 0.874 63 T HN 0.597 nan 8.240 nan 0.000 0.466 64 D N 0.983 121.432 120.400 0.080 0.000 2.144 64 D HA -0.037 4.595 4.640 -0.012 0.000 0.200 64 D C 2.051 178.490 176.300 0.231 0.000 0.978 64 D CA 0.652 54.774 54.000 0.203 0.000 0.833 64 D CB -0.187 40.789 40.800 0.294 0.000 0.961 64 D HN 0.230 nan 8.370 nan 0.000 0.470 65 L N 1.147 122.411 121.223 0.068 0.000 2.072 65 L HA 0.001 4.334 4.340 -0.012 0.000 0.205 65 L C 2.203 179.057 176.870 -0.027 0.000 1.079 65 L CA 1.505 56.159 54.840 -0.310 0.000 0.752 65 L CB -0.687 41.318 42.059 -0.090 0.000 0.906 65 L HN -0.079 nan 8.230 nan 0.000 0.436 66 A N -0.270 122.558 122.820 0.014 0.000 1.902 66 A HA -0.208 4.104 4.320 -0.012 0.000 0.217 66 A C 1.997 179.588 177.584 0.012 0.000 1.181 66 A CA 1.918 53.919 52.037 -0.059 0.000 0.623 66 A CB -0.766 18.190 19.000 -0.075 0.000 0.818 66 A HN 0.600 nan 8.150 nan 0.000 0.443 67 N N 0.234 118.975 118.700 0.069 0.000 2.457 67 N HA 0.125 4.858 4.740 -0.012 0.000 0.180 67 N C 0.690 176.296 175.510 0.160 0.000 1.050 67 N CA 0.812 53.919 53.050 0.096 0.000 0.906 67 N CB -0.498 38.036 38.487 0.079 0.000 0.968 67 N HN 0.495 nan 8.380 nan 0.000 0.445 68 A N 1.724 124.675 122.820 0.218 0.000 2.386 68 A HA 0.401 4.713 4.320 -0.012 0.000 0.248 68 A C -2.191 175.501 177.584 0.180 0.000 1.082 68 A CA -0.953 51.220 52.037 0.226 0.000 0.789 68 A CB -0.140 19.058 19.000 0.330 0.000 1.025 68 A HN -0.029 nan 8.150 nan 0.000 0.490 69 P HA 0.084 nan 4.420 nan 0.000 0.271 69 P C 0.902 178.139 177.300 -0.105 0.000 1.216 69 P CA -0.423 62.705 63.100 0.047 0.000 0.776 69 P CB 0.511 32.237 31.700 0.043 0.000 0.881 70 L N 3.216 124.348 121.223 -0.152 0.000 2.046 70 L HA -0.189 4.143 4.340 -0.012 0.000 0.208 70 L C 1.275 178.080 176.870 -0.108 0.000 1.077 70 L CA 2.142 56.795 54.840 -0.311 0.000 0.747 70 L CB -1.227 40.778 42.059 -0.090 0.000 0.896 70 L HN 0.244 nan 8.230 nan 0.000 0.432 71 D N -0.468 119.921 120.400 -0.019 0.000 2.149 71 D HA -0.251 4.381 4.640 -0.012 0.000 0.198 71 D C 2.109 178.461 176.300 0.086 0.000 0.990 71 D CA 1.524 55.547 54.000 0.038 0.000 0.839 71 D CB 0.012 40.832 40.800 0.034 0.000 0.948 71 D HN 0.623 nan 8.370 nan 0.000 0.460 72 E N 0.020 120.257 120.200 0.061 0.000 2.072 72 E HA -0.129 4.214 4.350 -0.012 0.000 0.191 72 E C 1.900 178.618 176.600 0.198 0.000 0.985 72 E CA 0.697 57.161 56.400 0.107 0.000 0.801 72 E CB 0.163 29.920 29.700 0.095 0.000 0.750 72 E HN 0.052 nan 8.360 nan 0.000 0.452 73 V N 1.414 121.410 119.914 0.136 0.000 2.295 73 V HA -0.269 3.844 4.120 -0.012 0.000 0.246 73 V C 2.457 178.770 176.094 0.366 0.000 1.049 73 V CA 1.556 63.987 62.300 0.217 0.000 1.024 73 V CB -0.465 31.346 31.823 -0.020 0.000 0.648 73 V HN 0.354 nan 8.190 nan 0.000 0.447 74 L N -0.574 120.803 121.223 0.257 0.000 2.083 74 L HA -0.190 4.143 4.340 -0.012 0.000 0.209 74 L C 2.655 179.793 176.870 0.448 0.000 1.083 74 L CA 1.815 56.865 54.840 0.350 0.000 0.752 74 L CB -0.915 41.265 42.059 0.202 0.000 0.899 74 L HN 0.484 nan 8.230 nan 0.000 0.433 75 H N 0.563 119.787 119.070 0.258 0.000 2.353 75 H HA -0.139 4.410 4.556 -0.013 0.000 0.300 75 H C 2.145 177.649 175.328 0.293 0.000 1.090 75 H CA 1.367 57.553 56.048 0.230 0.000 1.327 75 H CB 0.236 30.077 29.762 0.132 0.000 1.383 75 H HN 0.162 nan 8.280 nan 0.000 0.508 76 L N -0.248 121.244 121.223 0.448 0.000 2.291 76 L HA -0.178 4.155 4.340 -0.012 0.000 0.214 76 L C 2.450 179.728 176.870 0.679 0.000 1.120 76 L CA 0.839 55.926 54.840 0.410 0.000 0.799 76 L CB -1.205 40.919 42.059 0.108 0.000 0.925 76 L HN 0.524 nan 8.230 nan 0.000 0.446 77 W N 1.214 122.806 121.300 0.486 0.000 2.584 77 W HA -0.052 4.601 4.660 -0.012 0.000 0.264 77 W C 0.266 176.857 176.519 0.120 0.000 1.264 77 W CA 0.301 57.824 57.345 0.298 0.000 1.306 77 W CB 0.033 29.591 29.460 0.163 0.000 1.110 77 W HN 0.011 nan 8.180 nan 0.000 0.606 78 T N 1.430 116.247 114.554 0.438 0.000 2.709 78 T HA 0.196 4.538 4.350 -0.012 0.000 0.269 78 T C 1.094 175.916 174.700 0.203 0.000 1.008 78 T CA 1.664 63.971 62.100 0.344 0.000 1.194 78 T CB -0.111 68.863 68.868 0.177 0.000 0.986 78 T HN 0.430 nan 8.240 nan 0.000 0.508 79 G N 2.568 111.417 108.800 0.081 0.000 2.253 79 G HA2 -0.199 3.753 3.960 -0.012 0.000 0.209 79 G HA3 -0.199 3.753 3.960 -0.012 0.000 0.209 79 G C 0.781 175.493 174.900 -0.315 0.000 0.997 79 G CA -0.021 45.078 45.100 -0.001 0.000 0.640 79 G HN 0.642 nan 8.290 nan 0.000 0.496 80 L N 1.298 122.103 121.223 -0.698 0.000 2.446 80 L HA 0.451 4.784 4.340 -0.012 0.000 0.219 80 L C 1.807 178.421 176.870 -0.426 0.000 1.116 80 L CA 0.841 55.160 54.840 -0.869 0.000 0.844 80 L CB -0.361 40.686 42.059 -1.686 0.000 0.970 80 L HN 1.060 nan 8.230 nan 0.000 0.457 81 G N -0.975 107.609 108.800 -0.359 0.000 2.888 81 G HA2 -0.339 3.613 3.960 -0.012 0.000 0.441 81 G HA3 -0.339 3.613 3.960 -0.012 0.000 0.441 81 G C -0.380 174.491 174.900 -0.048 0.000 1.461 81 G CA -0.279 44.701 45.100 -0.200 0.000 0.897 81 G HN 0.230 nan 8.290 nan 0.000 0.547 82 Y N -2.186 118.154 120.300 0.067 0.000 2.988 82 Y HA -0.219 4.324 4.550 -0.011 0.000 0.193 82 Y C 1.551 177.488 175.900 0.062 0.000 1.388 82 Y CA 1.288 59.445 58.100 0.095 0.000 0.904 82 Y CB -2.154 36.339 38.460 0.055 0.000 1.297 82 Y HN 0.666 nan 8.280 nan 0.000 0.432 83 Y N -1.089 119.281 120.300 0.117 0.000 2.483 83 Y HA -0.175 4.367 4.550 -0.013 0.000 0.291 83 Y C 2.217 178.012 175.900 -0.174 0.000 1.143 83 Y CA 0.968 59.016 58.100 -0.086 0.000 1.289 83 Y CB -0.344 38.089 38.460 -0.044 0.000 0.983 83 Y HN 0.599 nan 8.280 nan 0.000 0.556 84 A N 0.480 123.347 122.820 0.079 0.000 1.978 84 A HA -0.235 4.078 4.320 -0.012 0.000 0.220 84 A C 2.303 179.836 177.584 -0.086 0.000 1.170 84 A CA 1.575 53.622 52.037 0.017 0.000 0.636 84 A CB -0.486 18.552 19.000 0.063 0.000 0.810 84 A HN 0.435 nan 8.150 nan 0.000 0.448 85 R N -0.637 119.778 120.500 -0.141 0.000 2.096 85 R HA -0.087 4.246 4.340 -0.012 0.000 0.235 85 R C 2.464 178.432 176.300 -0.554 0.000 1.127 85 R CA 1.209 57.159 56.100 -0.249 0.000 0.968 85 R CB -0.425 29.798 30.300 -0.128 0.000 0.861 85 R HN 0.526 nan 8.270 nan 0.000 0.440 86 A N 1.160 123.406 122.820 -0.955 0.000 1.898 86 A HA -0.135 4.178 4.320 -0.012 0.000 0.216 86 A C 2.082 179.446 177.584 -0.365 0.000 1.181 86 A CA 1.036 52.443 52.037 -1.051 0.000 0.620 86 A CB -0.279 17.958 19.000 -1.272 0.000 0.819 86 A HN 0.197 nan 8.150 nan 0.000 0.442 87 R N -0.311 120.062 120.500 -0.212 0.000 2.081 87 R HA -0.104 4.229 4.340 -0.012 0.000 0.235 87 R C 1.973 178.276 176.300 0.005 0.000 1.131 87 R CA 1.715 57.788 56.100 -0.046 0.000 0.960 87 R CB -0.446 29.844 30.300 -0.017 0.000 0.856 87 R HN 0.675 nan 8.270 nan 0.000 0.436 88 N N 0.400 119.083 118.700 -0.028 0.000 2.244 88 N HA -0.132 4.601 4.740 -0.012 0.000 0.183 88 N C 1.720 177.296 175.510 0.110 0.000 1.016 88 N CA 0.346 53.416 53.050 0.033 0.000 0.866 88 N CB 0.010 38.512 38.487 0.024 0.000 0.980 88 N HN 0.042 nan 8.380 nan 0.000 0.430 89 L N 0.793 122.049 121.223 0.055 0.000 2.012 89 L HA -0.228 4.105 4.340 -0.012 0.000 0.210 89 L C 2.218 179.297 176.870 0.348 0.000 1.073 89 L CA 1.762 56.719 54.840 0.194 0.000 0.748 89 L CB -0.569 41.413 42.059 -0.129 0.000 0.891 89 L HN 0.324 nan 8.230 nan 0.000 0.431 90 H N -0.491 118.632 119.070 0.089 0.000 2.353 90 H HA -0.156 4.393 4.556 -0.012 0.000 0.300 90 H C 2.084 177.458 175.328 0.076 0.000 1.090 90 H CA 1.696 57.793 56.048 0.081 0.000 1.327 90 H CB 0.326 30.102 29.762 0.024 0.000 1.383 90 H HN 0.373 nan 8.280 nan 0.000 0.508 91 K N 0.147 120.580 120.400 0.054 0.000 2.057 91 K HA -0.078 4.235 4.320 -0.012 0.000 0.207 91 K C 2.380 178.957 176.600 -0.038 0.000 1.049 91 K CA 0.900 57.167 56.287 -0.033 0.000 0.931 91 K CB -0.012 32.491 32.500 0.006 0.000 0.714 91 K HN 0.213 nan 8.250 nan 0.000 0.440 92 A N 1.554 124.405 122.820 0.051 0.000 1.902 92 A HA -0.107 4.205 4.320 -0.012 0.000 0.217 92 A C 2.376 179.883 177.584 -0.127 0.000 1.181 92 A CA 1.788 53.813 52.037 -0.021 0.000 0.623 92 A CB -0.651 18.421 19.000 0.120 0.000 0.818 92 A HN 0.329 nan 8.150 nan 0.000 0.443 93 A N -0.608 122.221 122.820 0.015 0.000 1.902 93 A HA -0.220 4.093 4.320 -0.012 0.000 0.217 93 A C 2.117 179.629 177.584 -0.120 0.000 1.181 93 A CA 1.665 53.692 52.037 -0.016 0.000 0.623 93 A CB -0.568 18.533 19.000 0.168 0.000 0.818 93 A HN 0.659 nan 8.150 nan 0.000 0.443 94 Q N -1.079 118.617 119.800 -0.173 0.000 2.167 94 Q HA -0.221 4.112 4.340 -0.012 0.000 0.202 94 Q C 2.288 178.195 176.000 -0.154 0.000 0.970 94 Q CA 1.491 57.183 55.803 -0.185 0.000 0.855 94 Q CB -0.157 28.439 28.738 -0.236 0.000 0.911 94 Q HN 0.880 nan 8.270 nan 0.000 0.438 95 Q N 0.488 120.195 119.800 -0.154 0.000 2.079 95 Q HA -0.139 4.194 4.340 -0.012 0.000 0.200 95 Q C 1.998 177.892 176.000 -0.177 0.000 0.974 95 Q CA 1.201 56.907 55.803 -0.162 0.000 0.840 95 Q CB 0.163 28.813 28.738 -0.147 0.000 0.898 95 Q HN 0.198 nan 8.270 nan 0.000 0.430 96 V N 0.977 120.785 119.914 -0.178 0.000 2.427 96 V HA -0.240 3.872 4.120 -0.012 0.000 0.248 96 V C 2.340 178.370 176.094 -0.106 0.000 1.051 96 V CA 1.724 63.945 62.300 -0.132 0.000 1.048 96 V CB -0.896 30.741 31.823 -0.310 0.000 0.666 96 V HN 0.534 nan 8.190 nan 0.000 0.456 97 A N -0.325 122.425 122.820 -0.118 0.000 1.898 97 A HA -0.173 4.140 4.320 -0.012 0.000 0.216 97 A C 2.393 179.914 177.584 -0.104 0.000 1.181 97 A CA 2.346 54.328 52.037 -0.091 0.000 0.620 97 A CB -0.769 18.182 19.000 -0.082 0.000 0.819 97 A HN 0.508 nan 8.150 nan 0.000 0.442 98 T N 0.206 114.679 114.554 -0.134 0.000 2.770 98 T HA 0.037 4.380 4.350 -0.012 0.000 0.258 98 T C 1.765 176.347 174.700 -0.197 0.000 1.039 98 T CA 1.400 63.414 62.100 -0.143 0.000 1.143 98 T CB -0.269 68.517 68.868 -0.137 0.000 0.866 98 T HN 0.329 nan 8.240 nan 0.000 0.428 99 L N -0.166 120.865 121.223 -0.320 0.000 2.307 99 L HA 0.122 4.454 4.340 -0.012 0.000 0.211 99 L C 1.615 178.108 176.870 -0.629 0.000 1.099 99 L CA 0.846 55.378 54.840 -0.515 0.000 0.816 99 L CB -0.184 41.434 42.059 -0.736 0.000 0.952 99 L HN 0.346 nan 8.230 nan 0.000 0.455 100 H N -0.324 118.671 119.070 -0.126 0.000 2.512 100 H HA 0.272 4.819 4.556 -0.015 0.000 0.276 100 H C 1.204 176.478 175.328 -0.089 0.000 1.126 100 H CA 0.427 56.405 56.048 -0.116 0.000 1.060 100 H CB 0.554 30.217 29.762 -0.165 0.000 1.646 100 H HN 0.287 nan 8.280 nan 0.000 0.571 101 G N 1.241 110.024 108.800 -0.027 0.000 2.296 101 G HA2 -0.300 3.652 3.960 -0.012 0.000 0.282 101 G HA3 -0.300 3.652 3.960 -0.012 0.000 0.282 101 G C 1.348 176.241 174.900 -0.012 0.000 1.014 101 G CA 0.792 45.879 45.100 -0.021 0.000 0.812 101 G HN 0.903 nan 8.290 nan 0.000 0.508 102 G N -1.414 107.374 108.800 -0.020 0.000 2.179 102 G HA2 -0.165 3.788 3.960 -0.012 0.000 0.260 102 G HA3 -0.165 3.788 3.960 -0.012 0.000 0.260 102 G C 0.359 175.253 174.900 -0.010 0.000 0.977 102 G CA 1.121 46.205 45.100 -0.026 0.000 0.641 102 G HN 1.583 nan 8.290 nan 0.000 0.533 103 K N 0.556 120.963 120.400 0.011 0.000 2.281 103 K HA 0.621 4.933 4.320 -0.012 0.000 0.272 103 K C -0.030 176.575 176.600 0.009 0.000 1.048 103 K CA -1.438 54.867 56.287 0.031 0.000 0.898 103 K CB -0.159 32.360 32.500 0.032 0.000 1.128 103 K HN 0.088 nan 8.250 nan 0.000 0.460 104 F N 7.372 127.275 119.950 -0.079 0.000 2.612 104 F HA 0.105 4.624 4.527 -0.013 0.000 0.389 104 F C -1.606 174.089 175.800 -0.176 0.000 1.055 104 F CA -1.267 56.653 58.000 -0.135 0.000 1.232 104 F CB 0.256 39.218 39.000 -0.063 0.000 1.044 104 F HN 0.570 nan 8.300 nan 0.000 0.560 105 P HA -0.044 nan 4.420 nan 0.000 0.266 105 P C -0.774 176.499 177.300 -0.044 0.000 1.195 105 P CA 0.245 63.105 63.100 -0.399 0.000 0.768 105 P CB 0.625 31.843 31.700 -0.804 0.000 0.838 106 E N 0.028 120.211 120.200 -0.027 0.000 2.548 106 E HA 0.082 4.425 4.350 -0.012 0.000 0.206 106 E C 0.031 176.669 176.600 0.063 0.000 1.005 106 E CA 0.008 56.444 56.400 0.061 0.000 0.951 106 E CB 0.478 30.221 29.700 0.071 0.000 1.035 106 E HN 0.546 nan 8.360 nan 0.000 0.470 107 T N -2.293 112.264 114.554 0.005 0.000 2.855 107 T HA 0.248 4.591 4.350 -0.012 0.000 0.281 107 T C 0.541 175.252 174.700 0.018 0.000 1.007 107 T CA -0.790 61.343 62.100 0.054 0.000 1.009 107 T CB 1.478 70.362 68.868 0.027 0.000 0.983 107 T HN -0.067 nan 8.240 nan 0.000 0.455 108 F N 1.935 121.835 119.950 -0.083 0.000 2.065 108 F HA -0.125 4.382 4.527 -0.033 0.000 0.298 108 F C 2.182 177.877 175.800 -0.175 0.000 1.112 108 F CA 1.914 59.768 58.000 -0.243 0.000 1.212 108 F CB -0.183 38.568 39.000 -0.416 0.000 0.975 108 F HN 0.634 nan 8.300 nan 0.000 0.476 109 E N 0.319 120.588 120.200 0.115 0.000 2.085 109 E HA -0.206 4.136 4.350 -0.012 0.000 0.194 109 E C 1.998 178.540 176.600 -0.096 0.000 0.994 109 E CA 1.652 58.070 56.400 0.030 0.000 0.801 109 E CB -0.371 29.369 29.700 0.067 0.000 0.743 109 E HN 0.427 nan 8.360 nan 0.000 0.453 110 E N -0.529 119.604 120.200 -0.113 0.000 2.152 110 E HA -0.068 4.275 4.350 -0.012 0.000 0.192 110 E C 2.048 178.490 176.600 -0.264 0.000 0.983 110 E CA 0.517 56.822 56.400 -0.157 0.000 0.818 110 E CB -0.150 29.413 29.700 -0.229 0.000 0.758 110 E HN 0.084 nan 8.360 nan 0.000 0.467 111 V N 0.734 120.460 119.914 -0.313 0.000 2.323 111 V HA -0.163 3.949 4.120 -0.012 0.000 0.244 111 V C 2.178 178.079 176.094 -0.322 0.000 1.041 111 V CA 1.672 63.775 62.300 -0.328 0.000 1.025 111 V CB -0.793 30.870 31.823 -0.267 0.000 0.656 111 V HN 0.316 nan 8.190 nan 0.000 0.451 112 A N 0.035 122.590 122.820 -0.442 0.000 2.070 112 A HA -0.031 4.282 4.320 -0.012 0.000 0.220 112 A C 2.262 179.733 177.584 -0.189 0.000 1.159 112 A CA 1.707 53.523 52.037 -0.369 0.000 0.656 112 A CB -0.558 18.151 19.000 -0.485 0.000 0.800 112 A HN 0.572 nan 8.150 nan 0.000 0.453 113 A N -0.643 122.079 122.820 -0.163 0.000 2.168 113 A HA 0.325 4.638 4.320 -0.012 0.000 0.215 113 A C 0.953 178.480 177.584 -0.095 0.000 1.152 113 A CA 0.002 51.978 52.037 -0.101 0.000 0.716 113 A CB -0.409 18.546 19.000 -0.075 0.000 0.794 113 A HN 0.455 nan 8.150 nan 0.000 0.465 114 L N 0.643 121.790 121.223 -0.128 0.000 2.426 114 L HA 0.204 4.537 4.340 -0.012 0.000 0.271 114 L C -2.308 174.542 176.870 -0.033 0.000 1.169 114 L CA -1.891 52.882 54.840 -0.112 0.000 0.836 114 L CB 0.308 42.252 42.059 -0.191 0.000 1.112 114 L HN 0.024 nan 8.230 nan 0.000 0.465 115 P HA 0.077 nan 4.420 nan 0.000 0.268 115 P C 0.664 178.013 177.300 0.082 0.000 1.204 115 P CA 0.473 63.590 63.100 0.028 0.000 0.768 115 P CB 0.860 32.575 31.700 0.025 0.000 0.842 116 G N 1.143 109.981 108.800 0.064 0.000 2.179 116 G HA2 -0.194 3.758 3.960 -0.012 0.000 0.260 116 G HA3 -0.194 3.758 3.960 -0.012 0.000 0.260 116 G C -0.096 174.866 174.900 0.104 0.000 0.977 116 G CA -0.053 45.096 45.100 0.080 0.000 0.641 116 G HN 0.529 nan 8.290 nan 0.000 0.533 117 V N 0.733 120.702 119.914 0.092 0.000 2.444 117 V HA 0.786 4.899 4.120 -0.012 0.000 0.294 117 V C 0.917 177.016 176.094 0.009 0.000 1.022 117 V CA -0.033 62.315 62.300 0.080 0.000 0.850 117 V CB 1.295 33.174 31.823 0.093 0.000 0.992 117 V HN 0.687 nan 8.190 nan 0.000 0.426 118 G N 2.937 111.750 108.800 0.021 0.000 2.671 118 G HA2 0.394 4.347 3.960 -0.012 0.000 0.275 118 G HA3 0.394 4.347 3.960 -0.012 0.000 0.275 118 G C 0.646 175.549 174.900 0.005 0.000 1.368 118 G CA -0.487 44.624 45.100 0.019 0.000 1.044 118 G HN 0.631 nan 8.290 nan 0.000 0.543 119 R N -0.949 119.595 120.500 0.075 0.000 2.091 119 R HA -0.105 4.228 4.340 -0.012 0.000 0.238 119 R C 2.568 179.033 176.300 0.275 0.000 1.136 119 R CA 2.148 58.333 56.100 0.142 0.000 0.959 119 R CB -0.501 29.820 30.300 0.036 0.000 0.856 119 R HN 0.458 nan 8.270 nan 0.000 0.437 120 S N -0.855 115.082 115.700 0.395 0.000 2.357 120 S HA -0.088 4.375 4.470 -0.012 0.000 0.221 120 S C 1.730 176.460 174.600 0.216 0.000 1.031 120 S CA 1.741 60.197 58.200 0.427 0.000 0.982 120 S CB -0.217 63.170 63.200 0.312 0.000 0.853 120 S HN 0.500 nan 8.310 nan 0.000 0.458 121 T N 2.084 116.714 114.554 0.127 0.000 2.788 121 T HA 0.024 4.366 4.350 -0.012 0.000 0.268 121 T C 2.029 176.760 174.700 0.052 0.000 1.044 121 T CA 1.266 63.416 62.100 0.083 0.000 1.139 121 T CB -0.625 68.290 68.868 0.078 0.000 0.867 121 T HN 0.503 nan 8.240 nan 0.000 0.454 122 A N 1.403 124.187 122.820 -0.060 0.000 1.902 122 A HA 0.133 4.445 4.320 -0.012 0.000 0.217 122 A C 2.640 180.135 177.584 -0.148 0.000 1.181 122 A CA 1.783 53.663 52.037 -0.263 0.000 0.623 122 A CB -1.328 17.186 19.000 -0.810 0.000 0.818 122 A HN 0.507 nan 8.150 nan 0.000 0.443 123 G N -0.585 108.253 108.800 0.063 0.000 2.422 123 G HA2 0.022 3.974 3.960 -0.012 0.000 0.218 123 G HA3 0.022 3.974 3.960 -0.012 0.000 0.218 123 G C 1.704 176.763 174.900 0.266 0.000 1.146 123 G CA 1.407 46.668 45.100 0.268 0.000 0.769 123 G HN 0.771 nan 8.290 nan 0.000 0.547 124 A N 0.753 123.688 122.820 0.191 0.000 1.873 124 A HA 0.094 4.407 4.320 -0.012 0.000 0.215 124 A C 2.387 180.053 177.584 0.137 0.000 1.186 124 A CA 1.183 53.315 52.037 0.157 0.000 0.616 124 A CB -0.343 18.719 19.000 0.104 0.000 0.823 124 A HN 0.355 nan 8.150 nan 0.000 0.442 125 I N -0.237 120.401 120.570 0.112 0.000 2.127 125 I HA -0.290 3.873 4.170 -0.012 0.000 0.241 125 I C 2.369 178.559 176.117 0.120 0.000 1.075 125 I CA 1.404 62.763 61.300 0.098 0.000 1.334 125 I CB -0.326 37.735 38.000 0.102 0.000 1.040 125 I HN 0.285 nan 8.210 nan 0.000 0.405 126 L N 0.049 121.368 121.223 0.160 0.000 2.109 126 L HA -0.133 4.200 4.340 -0.012 0.000 0.207 126 L C 2.786 179.821 176.870 0.276 0.000 1.086 126 L CA 1.379 56.359 54.840 0.233 0.000 0.760 126 L CB -0.648 41.599 42.059 0.312 0.000 0.910 126 L HN 0.360 nan 8.230 nan 0.000 0.437 127 S N 0.241 116.130 115.700 0.315 0.000 2.357 127 S HA -0.103 4.360 4.470 -0.012 0.000 0.221 127 S C 1.947 176.659 174.600 0.187 0.000 1.031 127 S CA 0.741 59.103 58.200 0.271 0.000 0.982 127 S CB -0.653 62.727 63.200 0.301 0.000 0.853 127 S HN 0.335 nan 8.310 nan 0.000 0.458 128 L N 2.070 123.390 121.223 0.162 0.000 2.109 128 L HA -0.005 4.328 4.340 -0.012 0.000 0.207 128 L C 3.089 180.031 176.870 0.119 0.000 1.086 128 L CA 1.369 56.287 54.840 0.129 0.000 0.760 128 L CB -0.680 41.449 42.059 0.116 0.000 0.910 128 L HN 0.599 nan 8.230 nan 0.000 0.437 129 S N -0.784 114.986 115.700 0.116 0.000 2.439 129 S HA 0.073 4.536 4.470 -0.012 0.000 0.224 129 S C 1.586 176.247 174.600 0.102 0.000 1.029 129 S CA 0.229 58.490 58.200 0.103 0.000 0.946 129 S CB 0.022 63.271 63.200 0.082 0.000 0.797 129 S HN 0.381 nan 8.310 nan 0.000 0.504 130 L N 0.211 121.502 121.223 0.113 0.000 2.966 130 L HA 0.465 4.797 4.340 -0.012 0.000 0.262 130 L C 1.451 178.377 176.870 0.093 0.000 1.165 130 L CA 0.201 55.101 54.840 0.099 0.000 0.978 130 L CB 0.313 42.433 42.059 0.101 0.000 1.337 130 L HN 0.497 nan 8.230 nan 0.000 0.563 131 G N 1.251 110.120 108.800 0.116 0.000 2.160 131 G HA2 -0.270 3.682 3.960 -0.012 0.000 0.251 131 G HA3 -0.270 3.682 3.960 -0.012 0.000 0.251 131 G C 0.226 175.185 174.900 0.098 0.000 1.008 131 G CA 0.083 45.256 45.100 0.122 0.000 0.724 131 G HN 0.309 nan 8.290 nan 0.000 0.514 132 K N -0.071 120.375 120.400 0.077 0.000 2.295 132 K HA 0.235 4.548 4.320 -0.012 0.000 0.270 132 K C 0.309 176.836 176.600 -0.122 0.000 1.011 132 K CA -0.433 55.789 56.287 -0.109 0.000 0.953 132 K CB 0.304 32.867 32.500 0.105 0.000 0.956 132 K HN 0.593 nan 8.250 nan 0.000 0.477 133 H N 2.694 121.508 119.070 -0.427 0.000 3.195 133 H HA 0.087 4.635 4.556 -0.013 0.000 0.241 133 H C -0.942 173.990 175.328 -0.660 0.000 1.823 133 H CA -0.461 55.326 56.048 -0.436 0.000 1.466 133 H CB -0.568 28.982 29.762 -0.353 0.000 1.819 133 H HN 0.188 nan 8.280 nan 0.000 0.575 134 F N 2.336 122.397 119.950 0.185 0.000 2.551 134 F HA 0.361 4.884 4.527 -0.006 0.000 0.316 134 F C -2.264 173.660 175.800 0.207 0.000 1.089 134 F CA -3.008 55.090 58.000 0.163 0.000 0.915 134 F CB 1.978 41.111 39.000 0.220 0.000 1.186 134 F HN 0.197 nan 8.300 nan 0.000 0.456 135 P HA 0.606 nan 4.420 nan 0.000 0.283 135 P C -1.027 176.564 177.300 0.484 0.000 1.271 135 P CA -0.394 62.944 63.100 0.397 0.000 0.841 135 P CB 2.294 34.211 31.700 0.361 0.000 1.122 136 I N -2.140 118.627 120.570 0.328 0.000 3.067 136 I HA 0.719 4.881 4.170 -0.012 0.000 0.312 136 I C -0.976 175.070 176.117 -0.119 0.000 1.073 136 I CA -1.459 59.973 61.300 0.220 0.000 1.016 136 I CB 2.252 40.344 38.000 0.152 0.000 1.227 136 I HN 0.113 nan 8.210 nan 0.000 0.456 137 L N 3.631 124.673 121.223 -0.301 0.000 2.392 137 L HA 0.385 4.718 4.340 -0.012 0.000 0.262 137 L C -1.124 175.555 176.870 -0.318 0.000 1.498 137 L CA -0.021 54.480 54.840 -0.565 0.000 0.820 137 L CB 0.262 41.426 42.059 -1.493 0.000 0.990 137 L HN 0.885 nan 8.230 nan 0.000 0.520 138 D N 0.152 120.453 120.400 -0.165 0.000 2.539 138 D HA 0.407 5.040 4.640 -0.012 0.000 0.276 138 D C 1.260 177.498 176.300 -0.104 0.000 1.206 138 D CA -0.007 53.930 54.000 -0.105 0.000 1.081 138 D CB 0.360 41.123 40.800 -0.062 0.000 1.142 138 D HN 0.168 nan 8.370 nan 0.000 0.595 139 G N -0.524 108.232 108.800 -0.073 0.000 2.440 139 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.218 139 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.218 139 G C 1.243 176.116 174.900 -0.045 0.000 1.154 139 G CA 0.604 45.672 45.100 -0.055 0.000 0.767 139 G HN 0.496 nan 8.290 nan 0.000 0.552 140 N N 0.494 119.167 118.700 -0.045 0.000 2.084 140 N HA -0.108 4.625 4.740 -0.012 0.000 0.190 140 N C 2.358 177.843 175.510 -0.042 0.000 1.030 140 N CA 1.423 54.451 53.050 -0.037 0.000 0.849 140 N CB -0.564 37.903 38.487 -0.033 0.000 1.012 140 N HN 0.220 nan 8.380 nan 0.000 0.423 141 V N 1.942 121.821 119.914 -0.058 0.000 2.358 141 V HA -0.185 3.928 4.120 -0.012 0.000 0.246 141 V C 2.255 178.315 176.094 -0.056 0.000 1.047 141 V CA 1.449 63.714 62.300 -0.059 0.000 1.035 141 V CB -0.440 31.329 31.823 -0.090 0.000 0.658 141 V HN 0.276 nan 8.190 nan 0.000 0.452 142 K N -0.277 120.070 120.400 -0.088 0.000 2.063 142 K HA -0.204 4.108 4.320 -0.012 0.000 0.208 142 K C 2.453 179.049 176.600 -0.007 0.000 1.048 142 K CA 1.522 57.764 56.287 -0.076 0.000 0.928 142 K CB -0.262 32.181 32.500 -0.095 0.000 0.713 142 K HN 0.311 nan 8.250 nan 0.000 0.442 143 R N 0.601 121.104 120.500 0.005 0.000 2.080 143 R HA -0.135 4.197 4.340 -0.012 0.000 0.236 143 R C 2.306 178.632 176.300 0.043 0.000 1.137 143 R CA 1.563 57.686 56.100 0.038 0.000 0.943 143 R CB -0.427 29.887 30.300 0.022 0.000 0.846 143 R HN 0.031 nan 8.270 nan 0.000 0.431 144 V N 1.544 121.470 119.914 0.021 0.000 2.255 144 V HA -0.267 3.845 4.120 -0.012 0.000 0.247 144 V C 2.389 178.533 176.094 0.084 0.000 1.051 144 V CA 1.759 64.077 62.300 0.029 0.000 1.018 144 V CB -0.446 31.392 31.823 0.026 0.000 0.641 144 V HN 0.317 nan 8.190 nan 0.000 0.445 145 L N 0.016 121.307 121.223 0.113 0.000 2.056 145 L HA -0.119 4.214 4.340 -0.012 0.000 0.207 145 L C 2.718 179.674 176.870 0.143 0.000 1.078 145 L CA 1.476 56.425 54.840 0.181 0.000 0.749 145 L CB -0.806 41.322 42.059 0.115 0.000 0.901 145 L HN 0.355 nan 8.230 nan 0.000 0.433 146 A N -0.105 122.765 122.820 0.082 0.000 1.933 146 A HA -0.104 4.209 4.320 -0.012 0.000 0.218 146 A C 1.630 179.194 177.584 -0.033 0.000 1.175 146 A CA 0.832 52.914 52.037 0.075 0.000 0.628 146 A CB -0.305 18.777 19.000 0.136 0.000 0.814 146 A HN 0.278 nan 8.150 nan 0.000 0.444 150 A N 0.379 122.965 122.820 -0.390 0.000 2.610 150 A HA -0.135 4.178 4.320 -0.012 0.000 0.299 150 A C -0.385 177.055 177.584 -0.239 0.000 1.487 150 A CA 0.896 52.456 52.037 -0.794 0.000 0.743 150 A CB -2.057 16.695 19.000 -0.413 0.000 1.070 150 A HN 0.279 nan 8.150 nan 0.000 0.439 151 V N 1.830 121.707 119.914 -0.062 0.000 2.320 151 V HA 0.320 4.433 4.120 -0.012 0.000 0.265 151 V C 1.462 177.780 176.094 0.373 0.000 1.048 151 V CA 0.513 62.904 62.300 0.151 0.000 0.865 151 V CB 0.915 32.798 31.823 0.101 0.000 1.043 151 V HN 1.168 nan 8.190 nan 0.000 0.474 152 S N 2.524 118.463 115.700 0.399 0.000 2.548 152 S HA 0.150 4.613 4.470 -0.012 0.000 0.215 152 S C 1.079 175.782 174.600 0.172 0.000 0.976 152 S CA 0.161 58.541 58.200 0.300 0.000 0.908 152 S CB 0.253 63.567 63.200 0.190 0.000 0.781 152 S HN 0.759 nan 8.310 nan 0.000 0.519 153 G N 0.892 109.793 108.800 0.168 0.000 2.606 153 G HA2 0.318 4.271 3.960 -0.012 0.000 0.252 153 G HA3 0.318 4.271 3.960 -0.012 0.000 0.252 153 G C -0.927 174.102 174.900 0.216 0.000 1.206 153 G CA -0.916 44.282 45.100 0.163 0.000 0.861 153 G HN 0.468 nan 8.290 nan 0.000 0.561 154 W N 2.261 123.582 121.300 0.035 0.000 2.345 154 W HA 0.471 5.131 4.660 -0.001 0.000 0.308 154 W C -1.891 174.648 176.519 0.032 0.000 1.273 154 W CA -2.628 54.735 57.345 0.029 0.000 1.243 154 W CB 1.226 30.698 29.460 0.021 0.000 1.260 154 W HN 0.347 nan 8.180 nan 0.000 0.509 155 P HA -0.119 nan 4.420 nan 0.000 0.226 155 P C 1.606 178.462 177.300 -0.740 0.000 1.146 155 P CA 1.976 64.833 63.100 -0.405 0.000 0.773 155 P CB 0.092 31.628 31.700 -0.274 0.000 0.772 156 G N -0.761 107.000 108.800 -1.732 0.000 2.471 156 G HA2 -0.138 3.815 3.960 -0.012 0.000 0.219 156 G HA3 -0.138 3.815 3.960 -0.012 0.000 0.219 156 G C 0.701 175.093 174.900 -0.847 0.000 1.125 156 G CA 0.307 44.230 45.100 -1.963 0.000 0.775 156 G HN 0.183 nan 8.290 nan 0.000 0.548 157 K N 0.772 120.907 120.400 -0.443 0.000 2.297 157 K HA 0.186 4.499 4.320 -0.012 0.000 0.286 157 K C 1.025 177.574 176.600 -0.084 0.000 1.053 157 K CA -0.382 55.853 56.287 -0.088 0.000 0.940 157 K CB 1.897 34.439 32.500 0.070 0.000 1.019 157 K HN 0.130 nan 8.250 nan 0.000 0.475 158 K N 3.339 123.716 120.400 -0.038 0.000 2.059 158 K HA -0.264 4.048 4.320 -0.012 0.000 0.212 158 K C 1.324 177.930 176.600 0.010 0.000 1.050 158 K CA 2.267 58.547 56.287 -0.011 0.000 0.927 158 K CB 0.225 32.729 32.500 0.006 0.000 0.714 158 K HN 0.669 nan 8.250 nan 0.000 0.447 159 E N -0.123 120.087 120.200 0.017 0.000 2.153 159 E HA -0.149 4.194 4.350 -0.012 0.000 0.194 159 E C 1.923 178.538 176.600 0.026 0.000 0.988 159 E CA 1.387 57.803 56.400 0.026 0.000 0.811 159 E CB -0.207 29.511 29.700 0.030 0.000 0.746 159 E HN 0.137 nan 8.360 nan 0.000 0.466 160 V N 1.493 121.416 119.914 0.014 0.000 2.379 160 V HA -0.203 3.909 4.120 -0.012 0.000 0.245 160 V C 2.436 178.526 176.094 -0.007 0.000 1.044 160 V CA 1.975 64.281 62.300 0.009 0.000 1.036 160 V CB -0.478 31.349 31.823 0.006 0.000 0.664 160 V HN 0.224 nan 8.190 nan 0.000 0.453 161 E N 1.370 121.557 120.200 -0.022 0.000 2.077 161 E HA -0.225 4.118 4.350 -0.012 0.000 0.193 161 E C 1.883 178.562 176.600 0.130 0.000 0.989 161 E CA 2.139 58.543 56.400 0.007 0.000 0.800 161 E CB -0.539 29.175 29.700 0.024 0.000 0.746 161 E HN 0.720 nan 8.360 nan 0.000 0.452 162 N N -0.520 118.258 118.700 0.129 0.000 2.166 162 N HA -0.187 4.545 4.740 -0.012 0.000 0.186 162 N C 1.643 177.227 175.510 0.123 0.000 1.019 162 N CA 1.134 54.278 53.050 0.157 0.000 0.856 162 N CB -0.152 38.382 38.487 0.079 0.000 0.993 162 N HN 0.018 nan 8.380 nan 0.000 0.426 163 K N 1.799 122.236 120.400 0.062 0.000 2.057 163 K HA -0.055 4.257 4.320 -0.012 0.000 0.207 163 K C 1.718 178.326 176.600 0.013 0.000 1.049 163 K CA 1.102 57.406 56.287 0.028 0.000 0.931 163 K CB -0.328 32.182 32.500 0.016 0.000 0.714 163 K HN 0.120 nan 8.250 nan 0.000 0.440 164 L N -0.773 120.448 121.223 -0.003 0.000 2.093 164 L HA -0.055 4.277 4.340 -0.012 0.000 0.208 164 L C 1.334 178.163 176.870 -0.068 0.000 1.085 164 L CA 0.449 55.246 54.840 -0.070 0.000 0.755 164 L CB -0.326 41.646 42.059 -0.144 0.000 0.904 164 L HN 0.242 nan 8.230 nan 0.000 0.435 168 S N 0.583 116.246 115.700 -0.062 0.000 2.356 168 S HA -0.235 4.227 4.470 -0.012 0.000 0.223 168 S C 1.616 176.235 174.600 0.032 0.000 1.032 168 S CA 2.334 60.530 58.200 -0.007 0.000 1.005 168 S CB 0.051 63.260 63.200 0.015 0.000 0.867 168 S HN 0.457 nan 8.310 nan 0.000 0.449 169 E N 0.199 120.445 120.200 0.077 0.000 2.077 169 E HA -0.218 4.125 4.350 -0.012 0.000 0.193 169 E C 2.193 178.757 176.600 -0.060 0.000 0.989 169 E CA 1.354 57.781 56.400 0.045 0.000 0.800 169 E CB -0.247 29.488 29.700 0.058 0.000 0.746 169 E HN 0.649 nan 8.360 nan 0.000 0.452 170 Q N -0.105 119.632 119.800 -0.105 0.000 2.124 170 Q HA -0.143 4.189 4.340 -0.012 0.000 0.202 170 Q C 2.331 178.210 176.000 -0.201 0.000 0.977 170 Q CA 1.890 57.600 55.803 -0.155 0.000 0.850 170 Q CB 0.065 28.687 28.738 -0.194 0.000 0.901 170 Q HN 0.435 nan 8.270 nan 0.000 0.429 171 V N -3.340 116.415 119.914 -0.265 0.000 3.506 171 V HA 0.112 4.224 4.120 -0.012 0.000 0.263 171 V C 0.701 176.505 176.094 -0.483 0.000 1.203 171 V CA 0.063 62.150 62.300 -0.355 0.000 1.133 171 V CB 0.294 31.711 31.823 -0.677 0.000 0.802 171 V HN -0.032 nan 8.190 nan 0.000 0.459 172 T N 5.468 119.798 114.554 -0.373 0.000 2.749 172 T HA 0.441 4.783 4.350 -0.012 0.000 0.295 172 T C -2.040 172.426 174.700 -0.390 0.000 0.936 172 T CA -0.402 61.402 62.100 -0.493 0.000 1.060 172 T CB 1.265 70.096 68.868 -0.062 0.000 0.904 172 T HN 0.525 nan 8.240 nan 0.000 0.500 173 P HA 0.469 nan 4.420 nan 0.000 0.280 173 P C 0.247 177.409 177.300 -0.231 0.000 1.272 173 P CA -0.637 62.286 63.100 -0.294 0.000 0.819 173 P CB 1.346 32.887 31.700 -0.266 0.000 1.122 174 A N 1.138 123.779 122.820 -0.298 0.000 1.887 174 A HA 0.107 4.420 4.320 -0.012 0.000 0.212 174 A C 0.966 178.391 177.584 -0.266 0.000 1.198 174 A CA 0.710 52.438 52.037 -0.515 0.000 0.628 174 A CB -0.873 17.515 19.000 -1.021 0.000 0.847 174 A HN 0.383 nan 8.150 nan 0.000 0.449 175 V N 0.982 120.782 119.914 -0.191 0.000 2.485 175 V HA 0.427 4.539 4.120 -0.012 0.000 0.287 175 V C 1.465 177.551 176.094 -0.013 0.000 1.022 175 V CA 1.048 63.307 62.300 -0.070 0.000 1.067 175 V CB -0.239 31.550 31.823 -0.056 0.000 0.967 175 V HN 1.190 nan 8.190 nan 0.000 0.479 176 G N 3.801 112.626 108.800 0.042 0.000 2.143 176 G HA2 -0.238 3.715 3.960 -0.012 0.000 0.248 176 G HA3 -0.238 3.715 3.960 -0.012 0.000 0.248 176 G C 0.716 175.689 174.900 0.121 0.000 0.991 176 G CA 0.421 45.572 45.100 0.086 0.000 0.689 176 G HN 0.879 nan 8.290 nan 0.000 0.522 177 V N 1.031 121.010 119.914 0.109 0.000 2.392 177 V HA -0.185 3.928 4.120 -0.012 0.000 0.249 177 V C 2.907 179.114 176.094 0.188 0.000 1.059 177 V CA 3.061 65.459 62.300 0.163 0.000 1.051 177 V CB -0.003 31.910 31.823 0.151 0.000 0.658 177 V HN 0.750 nan 8.190 nan 0.000 0.455 178 E N 0.729 121.014 120.200 0.141 0.000 2.077 178 E HA -0.274 4.068 4.350 -0.012 0.000 0.193 178 E C 2.159 178.775 176.600 0.028 0.000 0.989 178 E CA 1.645 58.109 56.400 0.107 0.000 0.800 178 E CB -0.695 29.069 29.700 0.106 0.000 0.746 178 E HN 0.647 nan 8.360 nan 0.000 0.452 179 R N -0.578 119.930 120.500 0.013 0.000 2.073 179 R HA 0.024 4.357 4.340 -0.012 0.000 0.229 179 R C 2.447 178.556 176.300 -0.319 0.000 1.120 179 R CA 1.233 57.208 56.100 -0.208 0.000 0.967 179 R CB -0.552 29.766 30.300 0.031 0.000 0.862 179 R HN 0.182 nan 8.270 nan 0.000 0.436 180 F N 2.533 122.410 119.950 -0.123 0.000 2.134 180 F HA -0.162 4.357 4.527 -0.015 0.000 0.299 180 F C 1.767 177.551 175.800 -0.028 0.000 1.097 180 F CA 1.489 59.468 58.000 -0.035 0.000 1.264 180 F CB -0.137 38.893 39.000 0.049 0.000 1.001 180 F HN -0.080 nan 8.300 nan 0.000 0.479 181 N N 0.246 118.968 118.700 0.036 0.000 2.188 181 N HA -0.177 4.556 4.740 -0.012 0.000 0.184 181 N C 1.784 177.223 175.510 -0.118 0.000 1.018 181 N CA 1.233 54.274 53.050 -0.015 0.000 0.858 181 N CB -0.595 37.975 38.487 0.138 0.000 0.989 181 N HN 0.357 nan 8.380 nan 0.000 0.426 182 Q N 0.802 120.506 119.800 -0.160 0.000 2.119 182 Q HA 0.136 4.469 4.340 -0.012 0.000 0.201 182 Q C 1.792 177.694 176.000 -0.163 0.000 0.972 182 Q CA 1.492 57.211 55.803 -0.140 0.000 0.847 182 Q CB -0.432 28.213 28.738 -0.154 0.000 0.903 182 Q HN 0.321 nan 8.270 nan 0.000 0.433 183 A N 0.097 122.693 122.820 -0.373 0.000 1.902 183 A HA -0.174 4.138 4.320 -0.012 0.000 0.217 183 A C 2.000 179.574 177.584 -0.016 0.000 1.181 183 A CA 1.772 53.779 52.037 -0.049 0.000 0.623 183 A CB -0.531 18.438 19.000 -0.051 0.000 0.818 183 A HN 0.413 nan 8.150 nan 0.000 0.443 184 M N -0.930 118.512 119.600 -0.263 0.000 2.117 184 M HA -0.106 4.367 4.480 -0.012 0.000 0.262 184 M C 2.304 178.549 176.300 -0.092 0.000 1.065 184 M CA 1.539 56.701 55.300 -0.229 0.000 1.114 184 M CB -1.169 31.238 32.600 -0.321 0.000 1.361 184 M HN 0.468 nan 8.290 nan 0.000 0.408 185 M N -0.386 119.181 119.600 -0.054 0.000 2.132 185 M HA -0.196 4.276 4.480 -0.012 0.000 0.263 185 M C 1.507 177.830 176.300 0.039 0.000 1.065 185 M CA 1.288 56.583 55.300 -0.008 0.000 1.122 185 M CB -0.613 31.991 32.600 0.006 0.000 1.365 185 M HN 0.146 nan 8.290 nan 0.000 0.411 186 D N 0.693 121.156 120.400 0.106 0.000 2.117 186 D HA -0.131 4.502 4.640 -0.012 0.000 0.197 186 D C 1.875 178.269 176.300 0.157 0.000 0.987 186 D CA 1.068 55.179 54.000 0.186 0.000 0.829 186 D CB -0.337 40.668 40.800 0.340 0.000 0.961 186 D HN 0.175 nan 8.370 nan 0.000 0.460 187 L N 0.837 122.109 121.223 0.082 0.000 2.017 187 L HA -0.016 4.316 4.340 -0.012 0.000 0.208 187 L C 2.203 179.014 176.870 -0.099 0.000 1.073 187 L CA 2.038 56.805 54.840 -0.123 0.000 0.745 187 L CB -0.922 40.944 42.059 -0.322 0.000 0.894 187 L HN 0.076 nan 8.230 nan 0.000 0.432 188 G N -1.676 107.085 108.800 -0.065 0.000 2.421 188 G HA2 -0.118 3.835 3.960 -0.012 0.000 0.217 188 G HA3 -0.118 3.835 3.960 -0.012 0.000 0.217 188 G C 1.524 176.404 174.900 -0.033 0.000 1.143 188 G CA 0.640 45.707 45.100 -0.054 0.000 0.784 188 G HN 0.602 nan 8.290 nan 0.000 0.541 189 A N -0.189 122.626 122.820 -0.009 0.000 1.930 189 A HA 0.475 4.788 4.320 -0.012 0.000 0.215 189 A C 1.526 179.112 177.584 0.003 0.000 1.176 189 A CA 0.667 52.706 52.037 0.003 0.000 0.632 189 A CB -0.052 18.963 19.000 0.024 0.000 0.819 189 A HN 0.389 nan 8.150 nan 0.000 0.445 193 T N 0.359 114.844 114.554 -0.115 0.000 2.868 193 T HA 0.331 4.674 4.350 -0.012 0.000 0.292 193 T C 1.513 176.182 174.700 -0.052 0.000 1.028 193 T CA -0.293 61.762 62.100 -0.075 0.000 1.059 193 T CB 1.073 69.894 68.868 -0.078 0.000 0.991 193 T HN 0.596 nan 8.240 nan 0.000 0.531 194 R N 0.489 120.981 120.500 -0.013 0.000 2.112 194 R HA -0.075 4.258 4.340 -0.012 0.000 0.242 194 R C 1.263 177.589 176.300 0.043 0.000 1.137 194 R CA 1.418 57.533 56.100 0.025 0.000 0.944 194 R CB -0.732 29.585 30.300 0.028 0.000 0.857 194 R HN 0.707 nan 8.270 nan 0.000 0.435 195 S N 0.388 116.095 115.700 0.012 0.000 2.501 195 S HA 0.234 4.697 4.470 -0.012 0.000 0.301 195 S C -0.751 173.803 174.600 -0.076 0.000 1.096 195 S CA -0.611 57.605 58.200 0.028 0.000 1.063 195 S CB 0.826 64.049 63.200 0.039 0.000 1.042 195 S HN 0.162 nan 8.310 nan 0.000 0.494 196 K N 1.912 122.229 120.400 -0.139 0.000 3.689 196 K HA -0.089 4.223 4.320 -0.012 0.000 0.276 196 K C -2.467 173.852 176.600 -0.467 0.000 0.932 196 K CA 0.283 56.350 56.287 -0.366 0.000 0.758 196 K CB -2.232 30.179 32.500 -0.149 0.000 1.500 196 K HN 0.607 nan 8.250 nan 0.000 0.448 197 P HA 0.016 nan 4.420 nan 0.000 0.269 197 P C -0.209 176.821 177.300 -0.451 0.000 1.209 197 P CA 0.059 62.860 63.100 -0.498 0.000 0.776 197 P CB 0.563 31.946 31.700 -0.529 0.000 0.876 198 K N 1.632 121.856 120.400 -0.293 0.000 2.751 198 K HA 0.203 4.516 4.320 -0.012 0.000 0.252 198 K C 0.351 176.816 176.600 -0.224 0.000 1.277 198 K CA -0.436 55.715 56.287 -0.227 0.000 1.226 198 K CB -0.752 31.652 32.500 -0.161 0.000 1.658 198 K HN 0.439 nan 8.250 nan 0.000 0.303 202 C N 2.626 121.761 119.300 -0.275 0.000 2.330 202 C HA 0.444 4.897 4.460 -0.012 0.000 0.344 202 C C -0.699 174.052 174.990 -0.398 0.000 1.273 202 C CA -1.341 57.423 59.018 -0.423 0.000 1.879 202 C CB 0.978 28.507 27.740 -0.352 0.000 2.376 202 C HN 0.143 nan 8.230 nan 0.000 0.534 203 P HA -0.047 nan 4.420 nan 0.000 0.230 203 P C 0.719 177.841 177.300 -0.297 0.000 1.158 203 P CA 1.263 64.158 63.100 -0.342 0.000 0.769 203 P CB 0.089 31.585 31.700 -0.341 0.000 0.807 204 L N -0.003 120.998 121.223 -0.369 0.000 2.640 204 L HA 0.128 4.460 4.340 -0.012 0.000 0.230 204 L C 2.698 179.429 176.870 -0.231 0.000 1.123 204 L CA -0.007 54.624 54.840 -0.347 0.000 0.900 204 L CB -0.690 41.088 42.059 -0.467 0.000 1.146 204 L HN -0.018 nan 8.230 nan 0.000 0.484 205 Q N 1.171 120.855 119.800 -0.192 0.000 2.234 205 Q HA -0.211 4.121 4.340 -0.012 0.000 0.206 205 Q C 1.354 177.302 176.000 -0.088 0.000 0.980 205 Q CA 1.869 57.595 55.803 -0.129 0.000 0.869 205 Q CB -0.487 28.182 28.738 -0.115 0.000 0.912 205 Q HN 0.607 nan 8.270 nan 0.000 0.436 206 N N 0.359 119.008 118.700 -0.084 0.000 2.515 206 N HA -0.032 4.701 4.740 -0.012 0.000 0.185 206 N C 1.227 176.707 175.510 -0.050 0.000 1.109 206 N CA 1.232 54.250 53.050 -0.053 0.000 0.903 206 N CB 0.193 38.657 38.487 -0.039 0.000 0.969 206 N HN 0.378 nan 8.380 nan 0.000 0.450 207 G N -0.788 107.965 108.800 -0.077 0.000 2.989 207 G HA2 0.024 3.977 3.960 -0.012 0.000 0.221 207 G HA3 0.024 3.977 3.960 -0.012 0.000 0.221 207 G C -0.161 174.674 174.900 -0.108 0.000 1.050 207 G CA -0.123 44.935 45.100 -0.071 0.000 0.913 207 G HN 0.397 nan 8.290 nan 0.000 0.587 208 C N 1.989 121.209 119.300 -0.132 0.000 2.638 208 C HA 0.295 4.748 4.460 -0.012 0.000 0.410 208 C C 2.209 177.143 174.990 -0.094 0.000 1.404 208 C CA -0.308 58.620 59.018 -0.150 0.000 1.651 208 C CB -1.183 26.480 27.740 -0.129 0.000 2.495 208 C HN 0.449 nan 8.230 nan 0.000 0.606 209 I N 5.081 125.575 120.570 -0.126 0.000 2.226 209 I HA -0.137 4.025 4.170 -0.012 0.000 0.245 209 I C 2.575 178.682 176.117 -0.017 0.000 1.100 209 I CA 1.791 63.043 61.300 -0.080 0.000 1.374 209 I CB -0.492 37.431 38.000 -0.128 0.000 1.057 209 I HN 0.886 nan 8.210 nan 0.000 0.413 210 A N 0.772 123.588 122.820 -0.007 0.000 1.902 210 A HA -0.175 4.137 4.320 -0.012 0.000 0.217 210 A C 2.535 180.265 177.584 0.243 0.000 1.181 210 A CA 1.916 54.057 52.037 0.174 0.000 0.623 210 A CB -0.788 18.388 19.000 0.294 0.000 0.818 210 A HN 0.439 nan 8.150 nan 0.000 0.443 211 A N -0.223 122.713 122.820 0.194 0.000 1.898 211 A HA 0.204 4.516 4.320 -0.012 0.000 0.216 211 A C 2.497 180.159 177.584 0.129 0.000 1.181 211 A CA 1.949 54.107 52.037 0.203 0.000 0.620 211 A CB -0.979 18.062 19.000 0.069 0.000 0.819 211 A HN 1.047 nan 8.150 nan 0.000 0.442 212 A N 0.167 123.025 122.820 0.063 0.000 1.933 212 A HA -0.154 4.159 4.320 -0.012 0.000 0.218 212 A C 1.664 179.270 177.584 0.037 0.000 1.175 212 A CA 1.708 53.768 52.037 0.038 0.000 0.628 212 A CB -0.429 18.579 19.000 0.014 0.000 0.814 212 A HN 0.529 nan 8.150 nan 0.000 0.444 213 N N -0.205 118.517 118.700 0.037 0.000 2.280 213 N HA 0.024 4.756 4.740 -0.012 0.000 0.192 213 N C -0.476 175.004 175.510 -0.050 0.000 1.109 213 N CA 0.315 53.369 53.050 0.006 0.000 0.855 213 N CB -0.445 38.055 38.487 0.022 0.000 0.974 213 N HN 0.603 nan 8.380 nan 0.000 0.482 214 N N 0.192 118.874 118.700 -0.029 0.000 2.725 214 N HA -0.175 4.558 4.740 -0.012 0.000 0.251 214 N C -0.587 174.560 175.510 -0.604 0.000 1.031 214 N CA 0.568 53.505 53.050 -0.188 0.000 0.720 214 N CB -0.920 37.511 38.487 -0.094 0.000 0.930 214 N HN 0.274 nan 8.380 nan 0.000 0.543 215 S N -1.925 113.485 115.700 -0.482 0.000 2.754 215 S HA 0.121 4.583 4.470 -0.012 0.000 0.247 215 S C 1.261 175.707 174.600 -0.256 0.000 1.031 215 S CA -1.001 56.963 58.200 -0.394 0.000 1.014 215 S CB -0.234 62.922 63.200 -0.073 0.000 0.918 215 S HN 0.490 nan 8.310 nan 0.000 0.519 216 W N 1.345 122.711 121.300 0.111 0.000 2.341 216 W HA -0.043 4.609 4.660 -0.014 0.000 0.283 216 W C 1.864 178.417 176.519 0.056 0.000 1.215 216 W CA 0.654 58.081 57.345 0.136 0.000 1.211 216 W CB -1.462 28.038 29.460 0.067 0.000 1.131 216 W HN 0.547 nan 8.180 nan 0.000 0.552 217 A N 1.272 124.091 122.820 -0.000 0.000 2.070 217 A HA -0.054 4.258 4.320 -0.012 0.000 0.220 217 A C 2.138 179.647 177.584 -0.124 0.000 1.159 217 A CA 1.232 53.260 52.037 -0.015 0.000 0.656 217 A CB -0.869 18.060 19.000 -0.119 0.000 0.800 217 A HN 0.355 nan 8.150 nan 0.000 0.453 218 L N -1.989 119.036 121.223 -0.329 0.000 2.509 218 L HA 0.100 4.433 4.340 -0.012 0.000 0.222 218 L C -0.365 176.113 176.870 -0.654 0.000 1.123 218 L CA 0.072 54.557 54.840 -0.593 0.000 0.856 218 L CB -0.164 41.309 42.059 -0.977 0.000 0.985 218 L HN 0.401 nan 8.230 nan 0.000 0.456 219 Y N -1.024 119.316 120.300 0.068 0.000 2.361 219 Y HA 0.484 5.026 4.550 -0.014 0.000 0.337 219 Y C -2.430 173.523 175.900 0.089 0.000 0.965 219 Y CA -3.370 54.778 58.100 0.080 0.000 1.091 219 Y CB 0.756 39.264 38.460 0.079 0.000 1.182 219 Y HN -0.216 nan 8.280 nan 0.000 0.450 220 P HA 0.219 nan 4.420 nan 0.000 0.277 220 P C 0.226 177.623 177.300 0.163 0.000 1.271 220 P CA -0.427 62.797 63.100 0.208 0.000 0.795 220 P CB 0.771 32.560 31.700 0.148 0.000 1.101 221 G N 0.241 109.149 108.800 0.181 0.000 2.527 221 G HA2 0.226 4.179 3.960 -0.012 0.000 0.248 221 G HA3 0.226 4.179 3.960 -0.012 0.000 0.248 221 G C -0.512 174.525 174.900 0.227 0.000 1.231 221 G CA -0.419 44.773 45.100 0.154 0.000 0.838 221 G HN 0.308 nan 8.290 nan 0.000 0.570 222 K N 0.254 120.707 120.400 0.089 0.000 2.087 222 K HA 0.220 4.533 4.320 -0.012 0.000 0.255 222 K C 0.360 176.772 176.600 -0.313 0.000 0.988 222 K CA -0.684 55.600 56.287 -0.005 0.000 0.915 222 K CB 1.413 33.880 32.500 -0.054 0.000 1.043 222 K HN 0.478 nan 8.250 nan 0.000 0.457 223 K N 3.573 123.508 120.400 -0.775 0.000 2.453 223 K HA 0.022 4.335 4.320 -0.012 0.000 0.280 223 K C -1.731 174.452 176.600 -0.696 0.000 1.045 223 K CA -1.011 54.390 56.287 -1.476 0.000 1.059 223 K CB 0.211 31.905 32.500 -1.343 0.000 0.901 223 K HN 0.369 nan 8.250 nan 0.000 0.475 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P CA 0.000 62.943 63.100 -0.261 0.000 0.800 224 P CB 0.000 31.617 31.700 -0.138 0.000 0.726