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 3dp6_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.617 176.600 0.029 0.000 0.988 4 K CA 0.000 56.297 56.287 0.016 0.000 0.838 4 K CB 0.000 32.508 32.500 0.014 0.000 1.064 5 T N 3.217 117.789 114.554 0.029 0.000 2.834 5 T HA 0.256 4.606 4.350 0.000 0.000 0.298 5 T C -0.181 174.534 174.700 0.024 0.000 0.966 5 T CA -0.209 61.920 62.100 0.050 0.000 1.141 5 T CB 0.702 69.591 68.868 0.035 0.000 0.905 5 T HN 0.071 nan 8.240 nan 0.000 0.535 6 V N 5.159 125.094 119.914 0.035 0.000 2.508 6 V HA 0.114 4.234 4.120 0.000 0.000 0.281 6 V C 0.469 176.570 176.094 0.012 0.000 1.041 6 V CA -0.475 61.780 62.300 -0.076 0.000 1.016 6 V CB 1.112 32.721 31.823 -0.356 0.000 0.984 6 V HN 0.640 nan 8.190 nan 0.000 0.478 7 V N 6.768 126.664 119.914 -0.030 0.000 2.368 7 V HA 0.221 4.341 4.120 0.000 0.000 0.266 7 V C 0.139 176.225 176.094 -0.014 0.000 1.045 7 V CA -0.259 62.041 62.300 -0.001 0.000 0.899 7 V CB 1.373 33.187 31.823 -0.016 0.000 1.006 7 V HN 0.618 nan 8.190 nan 0.000 0.470 8 V N 4.461 124.397 119.914 0.035 0.000 2.407 8 V HA 0.374 4.494 4.120 0.000 0.000 0.278 8 V C 0.460 176.539 176.094 -0.025 0.000 1.037 8 V CA -0.204 62.101 62.300 0.008 0.000 0.900 8 V CB 1.750 33.615 31.823 0.070 0.000 0.983 8 V HN 0.886 nan 8.190 nan 0.000 0.459 9 T N 3.673 118.193 114.554 -0.056 0.000 2.829 9 T HA 0.631 4.981 4.350 0.000 0.000 0.282 9 T C -0.275 174.365 174.700 -0.100 0.000 0.990 9 T CA 0.015 62.070 62.100 -0.075 0.000 1.028 9 T CB 1.366 70.191 68.868 -0.072 0.000 0.951 9 T HN 0.942 nan 8.240 nan 0.000 0.460 10 T N 3.441 117.914 114.554 -0.135 0.000 2.681 10 T HA 0.700 5.050 4.350 0.000 0.000 0.296 10 T C -1.698 172.880 174.700 -0.204 0.000 1.157 10 T CA -0.664 61.337 62.100 -0.165 0.000 1.025 10 T CB 1.175 69.942 68.868 -0.168 0.000 1.441 10 T HN 0.678 nan 8.240 nan 0.000 0.504 11 I N 1.297 121.731 120.570 -0.226 0.000 2.769 11 I HA 0.531 4.701 4.170 0.000 0.000 0.298 11 I C -1.117 174.903 176.117 -0.163 0.000 1.128 11 I CA -1.309 59.848 61.300 -0.238 0.000 1.031 11 I CB 1.769 39.516 38.000 -0.422 0.000 1.235 11 I HN 0.580 nan 8.210 nan 0.000 0.423 12 L N 5.981 127.137 121.223 -0.112 0.000 2.454 12 L HA 0.270 4.610 4.340 0.000 0.000 0.284 12 L C -0.656 176.209 176.870 -0.008 0.000 1.139 12 L CA 0.363 55.175 54.840 -0.047 0.000 0.911 12 L CB -0.193 41.864 42.059 -0.003 0.000 1.262 12 L HN 0.477 nan 8.230 nan 0.000 0.453 13 E N 2.089 122.297 120.200 0.013 0.000 2.294 13 E HA 0.270 4.620 4.350 0.000 0.000 0.272 13 E C -1.059 175.570 176.600 0.049 0.000 0.896 13 E CA -0.357 56.097 56.400 0.090 0.000 0.802 13 E CB 1.481 31.279 29.700 0.164 0.000 1.267 13 E HN 0.333 nan 8.360 nan 0.000 0.406 14 S N 5.738 121.411 115.700 -0.044 0.000 2.549 14 S HA 0.266 4.736 4.470 0.000 0.000 0.279 14 S C -1.883 172.273 174.600 -0.742 0.000 1.321 14 S CA -0.791 57.214 58.200 -0.325 0.000 1.054 14 S CB 0.921 64.022 63.200 -0.166 0.000 0.899 14 S HN 0.505 nan 8.310 nan 0.000 0.497 15 P HA 0.212 nan 4.420 nan 0.000 0.262 15 P C -0.142 176.619 177.300 -0.897 0.000 1.651 15 P CA -0.104 62.317 63.100 -1.131 0.000 1.119 15 P CB -0.014 30.844 31.700 -1.404 0.000 1.552 16 Y N 0.176 120.219 120.300 -0.427 0.000 2.153 16 Y HA 0.006 4.556 4.550 -0.000 0.000 0.289 16 Y C 1.420 177.144 175.900 -0.294 0.000 1.127 16 Y CA 1.125 59.076 58.100 -0.248 0.000 1.131 16 Y CB -0.137 38.261 38.460 -0.105 0.000 0.995 16 Y HN -0.233 nan 8.280 nan 0.000 0.505 17 V N 1.244 121.098 119.914 -0.100 0.000 2.567 17 V HA 0.351 4.471 4.120 0.000 0.000 0.298 17 V C -0.682 175.360 176.094 -0.086 0.000 1.047 17 V CA -0.906 61.316 62.300 -0.130 0.000 0.880 17 V CB 1.657 33.393 31.823 -0.145 0.000 1.009 17 V HN 0.074 nan 8.190 nan 0.000 0.429 18 M N 4.614 124.185 119.600 -0.049 0.000 2.501 18 M HA 0.626 5.106 4.480 0.000 0.000 0.293 18 M C -0.731 175.640 176.300 0.118 0.000 1.192 18 M CA -0.849 54.461 55.300 0.016 0.000 0.886 18 M CB 2.478 35.050 32.600 -0.046 0.000 1.710 18 M HN 0.616 nan 8.290 nan 0.000 0.457 19 M N 2.907 122.574 119.600 0.112 0.000 2.146 19 M HA 0.287 4.767 4.480 0.000 0.000 0.352 19 M C -0.668 175.613 176.300 -0.031 0.000 1.343 19 M CA 0.292 55.621 55.300 0.049 0.000 1.115 19 M CB 0.176 32.809 32.600 0.056 0.000 1.657 19 M HN 0.395 nan 8.290 nan 0.000 0.471 20 K N 3.288 123.592 120.400 -0.160 0.000 2.436 20 K HA 0.015 4.335 4.320 0.000 0.000 0.275 20 K C -0.160 176.387 176.600 -0.087 0.000 0.999 20 K CA -0.144 55.980 56.287 -0.271 0.000 0.980 20 K CB 0.334 32.312 32.500 -0.870 0.000 0.919 20 K HN 0.514 nan 8.250 nan 0.000 0.484 21 K N 3.020 123.422 120.400 0.003 0.000 2.504 21 K HA -0.157 4.163 4.320 0.000 0.000 0.278 21 K C -0.198 176.534 176.600 0.221 0.000 1.025 21 K CA 0.712 57.055 56.287 0.093 0.000 1.093 21 K CB -0.110 32.435 32.500 0.076 0.000 0.873 21 K HN 0.607 nan 8.250 nan 0.000 0.483 22 N N 2.800 121.585 118.700 0.141 0.000 2.714 22 N HA -0.231 4.509 4.740 0.000 0.000 0.250 22 N C -0.680 174.878 175.510 0.079 0.000 1.117 22 N CA 1.015 54.122 53.050 0.096 0.000 0.719 22 N CB -1.334 37.184 38.487 0.051 0.000 1.081 22 N HN 0.664 nan 8.380 nan 0.000 0.557 23 H N -0.417 118.625 119.070 -0.047 0.000 2.586 23 H HA 0.193 4.750 4.556 0.000 0.000 0.273 23 H C 1.297 176.566 175.328 -0.097 0.000 0.997 23 H CA 0.105 56.106 56.048 -0.078 0.000 1.177 23 H CB 0.556 30.252 29.762 -0.111 0.000 1.471 23 H HN 0.197 nan 8.280 nan 0.000 0.538 24 E N 0.318 120.532 120.200 0.023 0.000 2.147 24 E HA -0.191 4.159 4.350 0.000 0.000 0.199 24 E C 1.183 177.768 176.600 -0.026 0.000 1.005 24 E CA 1.448 57.843 56.400 -0.008 0.000 0.810 24 E CB -0.115 29.588 29.700 0.005 0.000 0.736 24 E HN 0.504 nan 8.360 nan 0.000 0.460 25 M N -0.040 119.537 119.600 -0.038 0.000 2.495 25 M HA 0.134 4.614 4.480 0.000 0.000 0.237 25 M C 0.227 176.493 176.300 -0.057 0.000 1.131 25 M CA 0.021 55.295 55.300 -0.042 0.000 1.032 25 M CB 0.306 32.882 32.600 -0.040 0.000 1.513 25 M HN -0.012 nan 8.290 nan 0.000 0.488 26 L N 0.187 121.364 121.223 -0.077 0.000 2.543 26 L HA 0.267 4.607 4.340 0.000 0.000 0.231 26 L C 0.302 177.138 176.870 -0.056 0.000 1.194 26 L CA -0.229 54.562 54.840 -0.082 0.000 0.823 26 L CB 0.484 42.473 42.059 -0.116 0.000 1.374 26 L HN 0.153 nan 8.230 nan 0.000 0.507 27 E N -1.111 119.062 120.200 -0.045 0.000 2.359 27 E HA 0.568 4.918 4.350 0.000 0.000 0.266 27 E C -0.289 176.297 176.600 -0.022 0.000 0.920 27 E CA -0.474 55.908 56.400 -0.029 0.000 0.788 27 E CB 1.931 31.619 29.700 -0.020 0.000 1.279 27 E HN 0.740 nan 8.360 nan 0.000 0.438 28 G N 1.567 110.366 108.800 -0.002 0.000 2.698 28 G HA2 -0.298 3.662 3.960 0.000 0.000 0.233 28 G HA3 -0.298 3.662 3.960 0.000 0.000 0.233 28 G C 0.261 175.188 174.900 0.045 0.000 1.352 28 G CA 0.005 45.113 45.100 0.014 0.000 0.879 28 G HN 0.589 nan 8.290 nan 0.000 0.567 29 N N 0.863 119.594 118.700 0.052 0.000 2.381 29 N HA -0.042 4.698 4.740 0.000 0.000 0.182 29 N C 1.872 177.446 175.510 0.107 0.000 1.025 29 N CA 1.450 54.580 53.050 0.133 0.000 0.888 29 N CB -0.153 38.352 38.487 0.030 0.000 0.965 29 N HN 0.598 nan 8.380 nan 0.000 0.438 30 E N 0.823 121.044 120.200 0.036 0.000 2.338 30 E HA -0.076 4.274 4.350 0.000 0.000 0.197 30 E C 1.642 178.243 176.600 0.002 0.000 1.007 30 E CA 0.307 56.731 56.400 0.040 0.000 0.849 30 E CB -0.116 29.617 29.700 0.054 0.000 0.774 30 E HN 0.440 nan 8.360 nan 0.000 0.506 31 R N -0.308 120.113 120.500 -0.131 0.000 2.148 31 R HA -0.058 4.282 4.340 0.000 0.000 0.227 31 R C 0.267 176.268 176.300 -0.498 0.000 1.103 31 R CA 0.725 56.631 56.100 -0.324 0.000 0.983 31 R CB 0.008 29.919 30.300 -0.649 0.000 0.874 31 R HN 0.133 nan 8.270 nan 0.000 0.451 32 Y N 0.563 120.852 120.300 -0.019 0.000 2.457 32 Y HA 0.277 4.827 4.550 -0.000 0.000 0.333 32 Y C 0.162 176.028 175.900 -0.057 0.000 1.119 32 Y CA -1.329 56.743 58.100 -0.047 0.000 1.143 32 Y CB 1.180 39.624 38.460 -0.027 0.000 1.230 32 Y HN 0.019 nan 8.280 nan 0.000 0.469 33 E N 0.110 120.357 120.200 0.078 0.000 2.408 33 E HA 0.845 5.195 4.350 0.000 0.000 0.275 33 E C -0.739 175.664 176.600 -0.328 0.000 0.935 33 E CA -1.260 55.137 56.400 -0.005 0.000 0.775 33 E CB 2.638 32.410 29.700 0.120 0.000 1.277 33 E HN 0.887 nan 8.360 nan 0.000 0.455 34 G N 0.111 108.438 108.800 -0.789 0.000 2.359 34 G HA2 -0.116 3.844 3.960 0.000 0.000 0.314 34 G HA3 -0.116 3.844 3.960 0.000 0.000 0.314 34 G C -0.660 173.467 174.900 -1.287 0.000 1.364 34 G CA -0.337 43.802 45.100 -1.601 0.000 0.978 34 G HN 0.603 nan 8.290 nan 0.000 0.615 35 Y N -0.081 119.366 120.300 -1.422 0.000 2.128 35 Y HA -0.131 4.419 4.550 0.000 0.000 0.284 35 Y C 2.924 178.725 175.900 -0.164 0.000 1.154 35 Y CA 3.067 60.854 58.100 -0.523 0.000 1.149 35 Y CB -0.356 38.038 38.460 -0.110 0.000 0.976 35 Y HN 0.546 nan 8.280 nan 0.000 0.505 36 C N -1.102 118.279 119.300 0.136 0.000 2.468 36 C HA -0.035 4.425 4.460 0.000 0.000 0.277 36 C C 2.744 177.684 174.990 -0.084 0.000 1.400 36 C CA 0.730 59.780 59.018 0.055 0.000 1.770 36 C CB -1.108 26.693 27.740 0.101 0.000 1.905 36 C HN 0.490 nan 8.230 nan 0.000 0.519 37 V N 1.092 120.944 119.914 -0.104 0.000 2.379 37 V HA -0.156 3.964 4.120 0.000 0.000 0.245 37 V C 2.086 178.170 176.094 -0.017 0.000 1.044 37 V CA 2.078 64.357 62.300 -0.035 0.000 1.036 37 V CB -0.574 31.242 31.823 -0.012 0.000 0.664 37 V HN 0.438 nan 8.190 nan 0.000 0.453 38 D N -0.048 120.328 120.400 -0.040 0.000 2.117 38 D HA -0.123 4.517 4.640 0.000 0.000 0.198 38 D C 1.942 178.179 176.300 -0.105 0.000 0.982 38 D CA 0.988 54.985 54.000 -0.005 0.000 0.828 38 D CB -0.263 40.588 40.800 0.084 0.000 0.967 38 D HN 0.325 nan 8.370 nan 0.000 0.464 39 L N 1.027 122.117 121.223 -0.221 0.000 2.046 39 L HA -0.062 4.278 4.340 0.000 0.000 0.208 39 L C 2.095 178.835 176.870 -0.217 0.000 1.077 39 L CA 1.756 56.433 54.840 -0.270 0.000 0.747 39 L CB -0.844 40.978 42.059 -0.394 0.000 0.896 39 L HN -0.027 nan 8.230 nan 0.000 0.432 40 A N -0.406 122.289 122.820 -0.209 0.000 1.908 40 A HA -0.136 4.184 4.320 0.000 0.000 0.218 40 A C 2.467 179.812 177.584 -0.397 0.000 1.181 40 A CA 1.960 53.813 52.037 -0.307 0.000 0.627 40 A CB -1.213 17.621 19.000 -0.276 0.000 0.818 40 A HN 0.597 nan 8.150 nan 0.000 0.445 41 A N -0.607 122.115 122.820 -0.163 0.000 1.902 41 A HA -0.163 4.157 4.320 0.000 0.000 0.217 41 A C 2.010 179.530 177.584 -0.107 0.000 1.181 41 A CA 1.688 53.698 52.037 -0.043 0.000 0.623 41 A CB -0.434 18.611 19.000 0.074 0.000 0.818 41 A HN 0.489 nan 8.150 nan 0.000 0.443 42 E N -0.190 119.960 120.200 -0.084 0.000 2.047 42 E HA -0.137 4.213 4.350 0.000 0.000 0.191 42 E C 2.086 178.688 176.600 0.004 0.000 0.987 42 E CA 0.923 57.322 56.400 -0.002 0.000 0.799 42 E CB -0.314 29.398 29.700 0.020 0.000 0.752 42 E HN 0.534 nan 8.360 nan 0.000 0.449 43 I N 1.134 121.631 120.570 -0.122 0.000 2.179 43 I HA -0.233 3.937 4.170 0.000 0.000 0.242 43 I C 2.472 178.370 176.117 -0.365 0.000 1.088 43 I CA 1.133 62.348 61.300 -0.142 0.000 1.357 43 I CB -1.440 36.491 38.000 -0.114 0.000 1.051 43 I HN -0.046 nan 8.210 nan 0.000 0.409 44 A N 0.571 122.990 122.820 -0.668 0.000 1.902 44 A HA -0.254 4.067 4.320 0.000 0.000 0.217 44 A C 2.468 179.648 177.584 -0.673 0.000 1.181 44 A CA 1.929 53.199 52.037 -1.277 0.000 0.623 44 A CB -0.564 17.881 19.000 -0.925 0.000 0.818 44 A HN 0.405 nan 8.150 nan 0.000 0.443 45 K N -1.238 118.956 120.400 -0.343 0.000 2.026 45 K HA -0.200 4.120 4.320 0.000 0.000 0.208 45 K C 1.982 178.420 176.600 -0.269 0.000 1.048 45 K CA 1.537 57.672 56.287 -0.254 0.000 0.929 45 K CB -0.325 32.041 32.500 -0.224 0.000 0.713 45 K HN 0.649 nan 8.250 nan 0.000 0.439 46 H N -0.707 118.260 119.070 -0.171 0.000 2.423 46 H HA -0.056 4.500 4.556 0.000 0.000 0.297 46 H C 2.023 177.295 175.328 -0.093 0.000 1.075 46 H CA 1.388 57.373 56.048 -0.106 0.000 1.342 46 H CB 0.085 29.799 29.762 -0.080 0.000 1.395 46 H HN 0.337 nan 8.280 nan 0.000 0.530 47 C N -0.286 118.985 119.300 -0.048 0.000 2.673 47 C HA 0.243 4.703 4.460 0.000 0.000 0.264 47 C C 1.619 176.622 174.990 0.022 0.000 1.304 47 C CA 0.587 59.618 59.018 0.021 0.000 1.727 47 C CB -0.465 27.366 27.740 0.151 0.000 1.932 47 C HN 0.796 nan 8.230 nan 0.000 0.563 48 G N 1.653 110.385 108.800 -0.112 0.000 2.256 48 G HA2 -0.220 3.740 3.960 0.000 0.000 0.272 48 G HA3 -0.220 3.740 3.960 0.000 0.000 0.272 48 G C -0.325 174.620 174.900 0.074 0.000 1.076 48 G CA 0.470 45.547 45.100 -0.037 0.000 0.882 48 G HN 0.733 nan 8.290 nan 0.000 0.497 49 F N -1.715 118.265 119.950 0.049 0.000 2.603 49 F HA 0.893 5.420 4.527 0.000 0.000 0.317 49 F C -0.151 175.733 175.800 0.141 0.000 1.066 49 F CA -2.448 55.595 58.000 0.071 0.000 0.941 49 F CB 1.242 40.276 39.000 0.055 0.000 1.291 49 F HN 0.019 nan 8.300 nan 0.000 0.472 50 K N 1.400 122.071 120.400 0.452 0.000 2.098 50 K HA 0.550 4.870 4.320 0.000 0.000 0.258 50 K C -1.597 175.309 176.600 0.510 0.000 0.973 50 K CA -0.767 55.727 56.287 0.345 0.000 0.898 50 K CB 1.694 34.278 32.500 0.141 0.000 1.057 50 K HN 0.799 nan 8.250 nan 0.000 0.447 51 Y N -1.441 118.987 120.300 0.214 0.000 2.655 51 Y HA 0.532 5.082 4.550 0.000 0.000 0.336 51 Y C -1.358 174.603 175.900 0.100 0.000 1.154 51 Y CA -1.488 56.719 58.100 0.179 0.000 1.055 51 Y CB 1.269 39.902 38.460 0.288 0.000 1.295 51 Y HN 0.388 nan 8.280 nan 0.000 0.465 52 K N 2.536 123.007 120.400 0.117 0.000 2.463 52 K HA 0.573 4.893 4.320 0.000 0.000 0.255 52 K C -1.862 174.816 176.600 0.131 0.000 0.942 52 K CA -0.588 55.721 56.287 0.037 0.000 0.814 52 K CB 1.245 33.761 32.500 0.027 0.000 1.122 52 K HN 0.895 nan 8.250 nan 0.000 0.425 53 L N 4.006 125.308 121.223 0.132 0.000 2.319 53 L HA 0.312 4.652 4.340 0.000 0.000 0.280 53 L C 0.240 177.120 176.870 0.016 0.000 1.099 53 L CA -0.262 54.631 54.840 0.088 0.000 0.828 53 L CB 1.203 43.301 42.059 0.065 0.000 1.150 53 L HN 0.789 nan 8.230 nan 0.000 0.442 54 T N 0.733 115.259 114.554 -0.045 0.000 2.900 54 T HA 0.588 4.938 4.350 0.000 0.000 0.295 54 T C -0.447 174.184 174.700 -0.116 0.000 1.044 54 T CA -0.862 61.211 62.100 -0.046 0.000 0.995 54 T CB 1.917 70.778 68.868 -0.011 0.000 1.072 54 T HN 0.149 nan 8.240 nan 0.000 0.473 55 I N 3.095 123.606 120.570 -0.099 0.000 2.342 55 I HA 0.244 4.414 4.170 0.000 0.000 0.291 55 I C 1.060 177.134 176.117 -0.072 0.000 1.010 55 I CA -1.109 60.121 61.300 -0.117 0.000 1.308 55 I CB 1.201 39.152 38.000 -0.081 0.000 1.400 55 I HN 0.719 nan 8.210 nan 0.000 0.488 56 V N 7.807 127.666 119.914 -0.093 0.000 2.678 56 V HA -0.048 4.072 4.120 0.000 0.000 0.304 56 V C 1.652 177.722 176.094 -0.039 0.000 1.086 56 V CA 1.079 63.338 62.300 -0.068 0.000 1.246 56 V CB 0.795 32.558 31.823 -0.100 0.000 0.861 56 V HN 1.048 nan 8.190 nan 0.000 0.491 57 G N 5.133 113.924 108.800 -0.016 0.000 2.469 57 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 57 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 57 G C 0.886 175.787 174.900 0.001 0.000 1.150 57 G CA 0.965 46.064 45.100 -0.002 0.000 0.763 57 G HN 1.047 nan 8.290 nan 0.000 0.561 58 D N -0.834 119.568 120.400 0.005 0.000 2.339 58 D HA 0.230 4.870 4.640 0.000 0.000 0.217 58 D C 1.680 177.983 176.300 0.006 0.000 1.050 58 D CA 0.491 54.499 54.000 0.013 0.000 0.856 58 D CB -0.624 40.193 40.800 0.029 0.000 0.922 58 D HN 0.513 nan 8.370 nan 0.000 0.518 59 G N 0.296 109.084 108.800 -0.020 0.000 2.168 59 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 59 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 59 G C 0.061 174.931 174.900 -0.050 0.000 0.997 59 G CA 0.612 45.688 45.100 -0.040 0.000 0.708 59 G HN 0.512 nan 8.290 nan 0.000 0.520 60 K N -1.757 118.618 120.400 -0.041 0.000 2.238 60 K HA 0.637 4.957 4.320 0.000 0.000 0.239 60 K C 0.635 177.192 176.600 -0.072 0.000 0.987 60 K CA -1.098 55.194 56.287 0.009 0.000 0.857 60 K CB 1.135 33.689 32.500 0.089 0.000 1.154 60 K HN -0.012 nan 8.250 nan 0.000 0.439 61 Y N 0.454 120.791 120.300 0.062 0.000 2.176 61 Y HA 0.093 4.643 4.550 -0.000 0.000 0.291 61 Y C 1.098 177.057 175.900 0.098 0.000 1.122 61 Y CA 1.152 59.287 58.100 0.059 0.000 1.128 61 Y CB 0.488 38.982 38.460 0.057 0.000 1.005 61 Y HN 0.775 nan 8.280 nan 0.000 0.509 62 G N -0.760 108.222 108.800 0.304 0.000 2.177 62 G HA2 0.489 4.449 3.960 0.000 0.000 0.202 62 G HA3 0.489 4.449 3.960 0.000 0.000 0.202 62 G C -1.773 173.367 174.900 0.400 0.000 1.581 62 G CA -0.425 44.872 45.100 0.329 0.000 0.983 62 G HN 0.428 nan 8.290 nan 0.000 0.689 63 A N 2.436 125.460 122.820 0.339 0.000 2.572 63 A HA 0.930 5.250 4.320 0.000 0.000 0.295 63 A C -0.296 177.162 177.584 -0.210 0.000 1.072 63 A CA -0.813 51.294 52.037 0.116 0.000 0.691 63 A CB 1.832 20.857 19.000 0.041 0.000 1.291 63 A HN 1.075 nan 8.150 nan 0.000 0.404 64 R N 1.678 121.724 120.500 -0.756 0.000 2.229 64 R HA 0.213 4.553 4.340 0.000 0.000 0.328 64 R C -0.902 175.118 176.300 -0.466 0.000 1.009 64 R CA -0.473 55.010 56.100 -1.028 0.000 0.864 64 R CB 0.695 29.988 30.300 -1.677 0.000 1.085 64 R HN 0.860 nan 8.270 nan 0.000 0.453 65 D N 3.751 123.971 120.400 -0.299 0.000 2.434 65 D HA -0.044 4.596 4.640 0.000 0.000 0.252 65 D C 0.841 177.045 176.300 -0.160 0.000 1.185 65 D CA 0.334 54.234 54.000 -0.166 0.000 0.886 65 D CB 1.366 42.106 40.800 -0.100 0.000 1.148 65 D HN 0.707 nan 8.370 nan 0.000 0.483 66 A N 4.868 127.616 122.820 -0.120 0.000 1.948 66 A HA -0.221 4.099 4.320 0.000 0.000 0.220 66 A C 1.680 179.223 177.584 -0.069 0.000 1.177 66 A CA 1.470 53.452 52.037 -0.092 0.000 0.636 66 A CB -0.007 18.959 19.000 -0.057 0.000 0.815 66 A HN 0.681 nan 8.150 nan 0.000 0.449 67 D N -1.011 119.355 120.400 -0.057 0.000 2.255 67 D HA -0.075 4.565 4.640 0.000 0.000 0.224 67 D C 2.350 178.626 176.300 -0.041 0.000 0.997 67 D CA 2.198 56.174 54.000 -0.040 0.000 0.906 67 D CB -0.857 39.925 40.800 -0.029 0.000 1.047 67 D HN 0.563 nan 8.370 nan 0.000 0.458 68 T N -0.771 113.757 114.554 -0.044 0.000 2.962 68 T HA -0.095 4.255 4.350 0.000 0.000 0.270 68 T C 0.906 175.583 174.700 -0.038 0.000 1.088 68 T CA 0.763 62.842 62.100 -0.035 0.000 1.127 68 T CB 0.070 68.919 68.868 -0.032 0.000 0.883 68 T HN -0.052 nan 8.240 nan 0.000 0.493 69 K N 0.277 120.630 120.400 -0.079 0.000 3.339 69 K HA -0.107 4.213 4.320 0.000 0.000 0.299 69 K C -0.160 176.385 176.600 -0.092 0.000 1.270 69 K CA 0.427 56.646 56.287 -0.113 0.000 0.875 69 K CB -2.690 29.783 32.500 -0.046 0.000 1.298 69 K HN 0.595 nan 8.250 nan 0.000 0.485 70 I N 0.390 120.927 120.570 -0.056 0.000 2.396 70 I HA 0.198 4.368 4.170 0.000 0.000 0.292 70 I C 0.564 176.716 176.117 0.059 0.000 0.999 70 I CA -0.700 60.652 61.300 0.087 0.000 1.310 70 I CB 0.554 38.583 38.000 0.049 0.000 1.404 70 I HN -0.039 nan 8.210 nan 0.000 0.496 71 W N 5.992 127.446 121.300 0.257 0.000 2.316 71 W HA 0.213 4.873 4.660 0.000 0.000 0.311 71 W C 0.426 177.066 176.519 0.201 0.000 1.217 71 W CA -0.167 57.280 57.345 0.170 0.000 1.199 71 W CB 0.628 30.127 29.460 0.065 0.000 1.202 71 W HN 0.515 nan 8.180 nan 0.000 0.528 72 N N 1.622 120.531 118.700 0.348 0.000 2.725 72 N HA 0.783 5.523 4.740 0.000 0.000 0.312 72 N C 0.649 176.292 175.510 0.223 0.000 1.295 72 N CA 0.030 53.222 53.050 0.235 0.000 0.914 72 N CB -0.255 38.314 38.487 0.138 0.000 1.177 72 N HN 0.668 nan 8.380 nan 0.000 0.601 73 G N -0.771 108.112 108.800 0.138 0.000 2.633 73 G HA2 -0.320 3.640 3.960 0.000 0.000 0.263 73 G HA3 -0.320 3.640 3.960 0.000 0.000 0.263 73 G C 0.668 175.601 174.900 0.056 0.000 1.310 73 G CA 0.593 45.744 45.100 0.086 0.000 0.914 73 G HN 0.675 nan 8.290 nan 0.000 0.569 74 M N -0.672 118.929 119.600 0.001 0.000 2.159 74 M HA -0.115 4.365 4.480 0.000 0.000 0.263 74 M C 2.802 179.077 176.300 -0.042 0.000 1.063 74 M CA 2.035 57.313 55.300 -0.036 0.000 1.110 74 M CB -0.588 31.969 32.600 -0.071 0.000 1.374 74 M HN 0.384 nan 8.290 nan 0.000 0.411 75 V N 0.352 120.258 119.914 -0.014 0.000 2.287 75 V HA -0.225 3.895 4.120 0.000 0.000 0.248 75 V C 2.599 178.602 176.094 -0.153 0.000 1.053 75 V CA 2.270 64.488 62.300 -0.137 0.000 1.027 75 V CB -1.708 30.039 31.823 -0.126 0.000 0.646 75 V HN 0.635 nan 8.190 nan 0.000 0.447 76 G N -0.611 108.223 108.800 0.057 0.000 2.440 76 G HA2 -0.242 3.719 3.960 0.000 0.000 0.218 76 G HA3 -0.242 3.719 3.960 0.000 0.000 0.218 76 G C 1.445 176.397 174.900 0.087 0.000 1.154 76 G CA 0.876 46.065 45.100 0.148 0.000 0.767 76 G HN 0.585 nan 8.290 nan 0.000 0.552 77 E N 0.002 120.236 120.200 0.058 0.000 2.153 77 E HA -0.053 4.297 4.350 0.000 0.000 0.194 77 E C 2.545 179.119 176.600 -0.043 0.000 0.988 77 E CA 0.485 56.908 56.400 0.037 0.000 0.811 77 E CB -0.140 29.564 29.700 0.006 0.000 0.746 77 E HN 0.428 nan 8.360 nan 0.000 0.466 78 L N 0.272 121.417 121.223 -0.129 0.000 2.068 78 L HA -0.126 4.214 4.340 0.000 0.000 0.204 78 L C 2.508 179.229 176.870 -0.249 0.000 1.076 78 L CA 0.539 55.268 54.840 -0.186 0.000 0.753 78 L CB -0.395 41.520 42.059 -0.241 0.000 0.910 78 L HN 0.009 nan 8.230 nan 0.000 0.439 79 V N -0.818 118.864 119.914 -0.388 0.000 2.332 79 V HA -0.306 3.814 4.120 0.000 0.000 0.248 79 V C 1.781 177.536 176.094 -0.564 0.000 1.055 79 V CA 1.831 63.785 62.300 -0.576 0.000 1.038 79 V CB -0.654 30.639 31.823 -0.884 0.000 0.651 79 V HN 0.380 nan 8.190 nan 0.000 0.450 80 Y N 0.083 120.360 120.300 -0.038 0.000 2.468 80 Y HA 0.472 5.023 4.550 0.000 0.000 0.268 80 Y C 1.802 177.685 175.900 -0.028 0.000 1.177 80 Y CA -0.024 58.067 58.100 -0.016 0.000 1.265 80 Y CB -0.248 38.217 38.460 0.008 0.000 1.103 80 Y HN 0.298 nan 8.280 nan 0.000 0.522 81 G N 0.215 109.022 108.800 0.011 0.000 2.147 81 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 81 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 81 G C 1.286 176.191 174.900 0.008 0.000 1.005 81 G CA 0.434 45.531 45.100 -0.005 0.000 0.713 81 G HN 0.221 nan 8.290 nan 0.000 0.515 82 K N -0.352 120.064 120.400 0.025 0.000 2.365 82 K HA 0.503 4.823 4.320 0.000 0.000 0.197 82 K C 1.223 177.817 176.600 -0.009 0.000 1.042 82 K CA 1.270 57.569 56.287 0.020 0.000 0.987 82 K CB 0.245 32.772 32.500 0.043 0.000 0.779 82 K HN 1.176 nan 8.250 nan 0.000 0.484 83 A N 0.501 123.301 122.820 -0.033 0.000 2.556 83 A HA 0.449 4.769 4.320 0.000 0.000 0.294 83 A C -0.460 177.076 177.584 -0.081 0.000 1.091 83 A CA -0.651 51.355 52.037 -0.052 0.000 0.704 83 A CB 1.192 20.158 19.000 -0.056 0.000 1.300 83 A HN -0.068 nan 8.150 nan 0.000 0.406 84 D N -0.098 120.245 120.400 -0.096 0.000 2.355 84 D HA 0.209 4.849 4.640 0.000 0.000 0.206 84 D C 0.063 176.270 176.300 -0.155 0.000 1.010 84 D CA 1.148 55.069 54.000 -0.131 0.000 0.875 84 D CB 0.805 41.511 40.800 -0.156 0.000 0.966 84 D HN 0.470 nan 8.370 nan 0.000 0.512 85 I N -0.257 120.230 120.570 -0.139 0.000 2.842 85 I HA 0.421 4.591 4.170 0.000 0.000 0.297 85 I C -2.028 174.028 176.117 -0.101 0.000 1.380 85 I CA -0.824 60.396 61.300 -0.134 0.000 1.018 85 I CB 2.155 40.062 38.000 -0.153 0.000 1.311 85 I HN -0.208 nan 8.210 nan 0.000 0.439 86 A N 7.876 130.640 122.820 -0.093 0.000 2.287 86 A HA 0.777 5.097 4.320 0.000 0.000 0.317 86 A C -1.013 176.555 177.584 -0.028 0.000 1.220 86 A CA -0.402 51.594 52.037 -0.068 0.000 0.835 86 A CB 0.563 19.518 19.000 -0.074 0.000 1.180 86 A HN 0.561 nan 8.150 nan 0.000 0.500 87 I N 2.713 123.257 120.570 -0.043 0.000 2.464 87 I HA 0.589 4.759 4.170 0.000 0.000 0.277 87 I C 0.261 176.348 176.117 -0.049 0.000 1.040 87 I CA 0.101 61.372 61.300 -0.048 0.000 1.153 87 I CB 1.112 39.053 38.000 -0.098 0.000 1.274 87 I HN 0.782 nan 8.210 nan 0.000 0.469 88 A N 7.581 130.407 122.820 0.009 0.000 2.536 88 A HA 0.740 5.060 4.320 0.000 0.000 0.293 88 A C -2.794 174.739 177.584 -0.084 0.000 1.119 88 A CA -0.940 51.063 52.037 -0.057 0.000 0.654 88 A CB 1.342 20.274 19.000 -0.112 0.000 1.291 88 A HN 0.322 nan 8.150 nan 0.000 0.439 89 P HA 0.287 nan 4.420 nan 0.000 0.230 89 P C -0.876 175.916 177.300 -0.847 0.000 1.791 89 P CA 0.155 62.474 63.100 -1.302 0.000 1.020 89 P CB -0.351 30.207 31.700 -1.905 0.000 1.977 90 L N 2.251 123.325 121.223 -0.248 0.000 2.257 90 L HA 0.315 4.655 4.340 0.000 0.000 0.290 90 L C 0.126 177.078 176.870 0.136 0.000 1.044 90 L CA 0.112 55.014 54.840 0.104 0.000 0.810 90 L CB 0.735 42.960 42.059 0.276 0.000 1.193 90 L HN -0.025 nan 8.230 nan 0.000 0.425 91 T N 6.295 120.917 114.554 0.113 0.000 2.888 91 T HA 0.294 4.644 4.350 0.000 0.000 0.301 91 T C 0.532 175.050 174.700 -0.304 0.000 1.001 91 T CA 0.089 62.193 62.100 0.006 0.000 1.147 91 T CB 0.036 68.891 68.868 -0.022 0.000 0.931 91 T HN 0.402 nan 8.240 nan 0.000 0.541 92 I N 4.462 124.679 120.570 -0.589 0.000 2.421 92 I HA 0.207 4.377 4.170 0.000 0.000 0.291 92 I C 1.100 176.931 176.117 -0.476 0.000 1.089 92 I CA -0.082 60.582 61.300 -1.060 0.000 1.354 92 I CB 0.080 37.573 38.000 -0.844 0.000 1.413 92 I HN 0.712 nan 8.210 nan 0.000 0.513 93 T N 2.732 117.110 114.554 -0.292 0.000 2.906 93 T HA 0.335 4.685 4.350 0.000 0.000 0.295 93 T C 0.515 175.229 174.700 0.024 0.000 1.075 93 T CA -0.895 61.160 62.100 -0.074 0.000 1.005 93 T CB 1.915 70.790 68.868 0.013 0.000 1.136 93 T HN 0.363 nan 8.240 nan 0.000 0.498 94 L N 2.693 123.932 121.223 0.027 0.000 1.989 94 L HA -0.037 4.303 4.340 0.000 0.000 0.211 94 L C 2.685 179.617 176.870 0.103 0.000 1.071 94 L CA 2.629 57.501 54.840 0.053 0.000 0.749 94 L CB -0.980 41.096 42.059 0.029 0.000 0.890 94 L HN 0.793 nan 8.230 nan 0.000 0.431 95 V N -2.429 117.568 119.914 0.138 0.000 2.490 95 V HA -0.232 3.888 4.120 0.000 0.000 0.250 95 V C 2.546 178.807 176.094 0.278 0.000 1.061 95 V CA 1.958 64.399 62.300 0.235 0.000 1.064 95 V CB -1.066 30.926 31.823 0.280 0.000 0.670 95 V HN 0.491 nan 8.190 nan 0.000 0.461 96 R N 0.253 120.881 120.500 0.213 0.000 2.080 96 R HA -0.010 4.330 4.340 0.000 0.000 0.222 96 R C 2.390 178.717 176.300 0.044 0.000 1.107 96 R CA 1.277 57.411 56.100 0.057 0.000 0.980 96 R CB -0.335 30.129 30.300 0.274 0.000 0.879 96 R HN 0.560 nan 8.270 nan 0.000 0.439 97 E N 1.332 121.657 120.200 0.207 0.000 2.265 97 E HA -0.184 4.166 4.350 0.000 0.000 0.196 97 E C 1.175 177.796 176.600 0.034 0.000 0.996 97 E CA 1.234 57.736 56.400 0.169 0.000 0.832 97 E CB 0.117 29.926 29.700 0.182 0.000 0.756 97 E HN 0.321 nan 8.360 nan 0.000 0.491 98 E N -0.965 119.253 120.200 0.029 0.000 2.285 98 E HA -0.092 4.258 4.350 0.000 0.000 0.194 98 E C 1.735 178.307 176.600 -0.047 0.000 0.997 98 E CA 1.168 57.577 56.400 0.015 0.000 0.845 98 E CB 0.364 30.106 29.700 0.070 0.000 0.782 98 E HN 0.373 nan 8.360 nan 0.000 0.491 99 V N -1.631 118.191 119.914 -0.153 0.000 3.612 99 V HA 0.276 4.396 4.120 0.000 0.000 0.268 99 V C 0.709 176.600 176.094 -0.339 0.000 1.365 99 V CA -0.297 61.842 62.300 -0.268 0.000 1.044 99 V CB -0.197 31.346 31.823 -0.466 0.000 0.820 99 V HN 0.108 nan 8.190 nan 0.000 0.444 100 I N -2.652 117.704 120.570 -0.357 0.000 3.174 100 I HA 0.743 4.913 4.170 0.000 0.000 0.313 100 I C -1.531 174.377 176.117 -0.349 0.000 1.155 100 I CA -0.846 60.217 61.300 -0.396 0.000 0.977 100 I CB 2.153 39.823 38.000 -0.551 0.000 1.248 100 I HN -0.190 nan 8.210 nan 0.000 0.453 101 D N 1.765 121.962 120.400 -0.338 0.000 2.181 101 D HA 0.566 5.206 4.640 0.000 0.000 0.248 101 D C -1.318 174.787 176.300 -0.325 0.000 1.020 101 D CA 0.255 54.123 54.000 -0.221 0.000 0.891 101 D CB 1.930 42.655 40.800 -0.124 0.000 1.187 101 D HN 0.284 nan 8.370 nan 0.000 0.443 102 F N 0.394 120.326 119.950 -0.030 0.000 2.532 102 F HA 0.245 4.772 4.527 -0.000 0.000 0.321 102 F C 0.971 176.779 175.800 0.013 0.000 1.089 102 F CA -0.817 57.181 58.000 -0.004 0.000 0.926 102 F CB 1.577 40.573 39.000 -0.006 0.000 1.168 102 F HN 0.136 nan 8.300 nan 0.000 0.459 103 S N 2.369 118.231 115.700 0.270 0.000 2.624 103 S HA 0.419 4.889 4.470 0.000 0.000 0.263 103 S C -0.004 174.694 174.600 0.163 0.000 1.287 103 S CA -1.016 57.291 58.200 0.178 0.000 0.990 103 S CB 0.679 63.988 63.200 0.182 0.000 0.950 103 S HN 0.394 nan 8.310 nan 0.000 0.561 104 K N 1.213 121.677 120.400 0.107 0.000 2.336 104 K HA 0.264 4.584 4.320 0.000 0.000 0.262 104 K C -2.511 174.134 176.600 0.075 0.000 0.992 104 K CA -1.629 54.696 56.287 0.063 0.000 0.927 104 K CB -0.651 31.876 32.500 0.045 0.000 0.956 104 K HN 0.460 nan 8.250 nan 0.000 0.495 105 P HA -0.040 nan 4.420 nan 0.000 0.265 105 P C 0.118 177.441 177.300 0.039 0.000 1.193 105 P CA 0.243 63.303 63.100 -0.067 0.000 0.765 105 P CB 0.095 31.704 31.700 -0.151 0.000 0.823 106 F N 1.097 121.100 119.950 0.087 0.000 2.704 106 F HA 0.538 5.065 4.527 0.000 0.000 0.304 106 F C 0.305 176.185 175.800 0.133 0.000 1.094 106 F CA -0.256 57.821 58.000 0.127 0.000 1.275 106 F CB 0.178 39.292 39.000 0.190 0.000 1.073 106 F HN 0.109 nan 8.300 nan 0.000 0.586 107 M N 0.623 120.048 119.600 -0.292 0.000 2.365 107 M HA 0.503 4.983 4.480 0.000 0.000 0.287 107 M C -1.598 174.455 176.300 -0.411 0.000 1.154 107 M CA -0.308 54.841 55.300 -0.251 0.000 0.941 107 M CB 2.128 34.612 32.600 -0.193 0.000 1.704 107 M HN -0.103 nan 8.290 nan 0.000 0.479 108 S N 5.222 120.733 115.700 -0.316 0.000 2.509 108 S HA 0.896 5.366 4.470 0.000 0.000 0.297 108 S C -1.022 173.357 174.600 -0.368 0.000 1.118 108 S CA -0.796 57.210 58.200 -0.325 0.000 1.074 108 S CB 1.385 64.463 63.200 -0.204 0.000 1.038 108 S HN 0.585 nan 8.310 nan 0.000 0.498 109 L N -0.357 120.625 121.223 -0.402 0.000 2.963 109 L HA 1.037 5.377 4.340 0.000 0.000 0.273 109 L C -0.443 176.245 176.870 -0.305 0.000 1.078 109 L CA -0.793 53.833 54.840 -0.358 0.000 0.970 109 L CB 0.888 42.657 42.059 -0.483 0.000 1.564 109 L HN 0.781 nan 8.230 nan 0.000 0.381 110 G N -0.199 108.446 108.800 -0.258 0.000 2.698 110 G HA2 0.597 4.557 3.960 0.000 0.000 0.293 110 G HA3 0.597 4.557 3.960 0.000 0.000 0.293 110 G C -1.320 173.422 174.900 -0.264 0.000 1.437 110 G CA -0.798 44.141 45.100 -0.269 0.000 0.852 110 G HN 0.638 nan 8.290 nan 0.000 0.499 111 I N 1.566 121.914 120.570 -0.370 0.000 2.648 111 I HA 0.325 4.495 4.170 0.000 0.000 0.284 111 I C 0.980 176.956 176.117 -0.235 0.000 1.153 111 I CA 0.460 61.551 61.300 -0.349 0.000 1.426 111 I CB 1.128 38.772 38.000 -0.594 0.000 1.381 111 I HN 0.631 nan 8.210 nan 0.000 0.571 112 S N 6.131 121.745 115.700 -0.144 0.000 2.720 112 S HA 0.719 5.189 4.470 0.000 0.000 0.287 112 S C -0.781 173.786 174.600 -0.055 0.000 1.168 112 S CA -0.963 57.189 58.200 -0.080 0.000 0.832 112 S CB 1.722 64.897 63.200 -0.042 0.000 1.166 112 S HN 0.395 nan 8.310 nan 0.000 0.493 113 I N 1.374 121.929 120.570 -0.026 0.000 2.404 113 I HA 0.428 4.598 4.170 0.000 0.000 0.293 113 I C -0.434 175.692 176.117 0.015 0.000 0.992 113 I CA -0.519 60.769 61.300 -0.021 0.000 1.149 113 I CB 1.811 39.793 38.000 -0.030 0.000 1.315 113 I HN 0.647 nan 8.210 nan 0.000 0.446 114 M N 8.469 128.097 119.600 0.045 0.000 2.227 114 M HA 0.637 5.117 4.480 0.000 0.000 0.335 114 M C -1.209 175.143 176.300 0.086 0.000 1.053 114 M CA -0.517 54.841 55.300 0.097 0.000 0.973 114 M CB 1.329 34.042 32.600 0.188 0.000 1.623 114 M HN 0.617 nan 8.290 nan 0.000 0.434 115 I N 1.086 121.697 120.570 0.068 0.000 2.892 115 I HA 0.660 4.830 4.170 0.000 0.000 0.306 115 I C -1.058 175.098 176.117 0.065 0.000 1.078 115 I CA -1.214 60.120 61.300 0.056 0.000 1.032 115 I CB 1.793 39.810 38.000 0.028 0.000 1.229 115 I HN 0.563 nan 8.210 nan 0.000 0.435 116 K N 3.089 123.529 120.400 0.066 0.000 2.298 116 K HA 0.267 4.587 4.320 0.000 0.000 0.280 116 K C -0.509 176.117 176.600 0.043 0.000 1.032 116 K CA -0.026 56.296 56.287 0.059 0.000 0.958 116 K CB 0.693 33.231 32.500 0.063 0.000 0.978 116 K HN 0.574 nan 8.250 nan 0.000 0.472 117 K N 2.362 122.784 120.400 0.037 0.000 2.511 117 K HA 0.049 4.369 4.320 0.000 0.000 0.280 117 K C 0.772 177.387 176.600 0.025 0.000 1.008 117 K CA 1.297 57.601 56.287 0.028 0.000 1.050 117 K CB 0.081 32.596 32.500 0.025 0.000 0.889 117 K HN 0.922 nan 8.250 nan 0.000 0.484 118 G N 2.129 110.941 108.800 0.020 0.000 2.213 118 G HA2 -0.246 3.714 3.960 0.000 0.000 0.236 118 G HA3 -0.246 3.714 3.960 0.000 0.000 0.236 118 G C 0.212 175.121 174.900 0.016 0.000 0.991 118 G CA -0.015 45.095 45.100 0.017 0.000 0.629 118 G HN 0.583 nan 8.290 nan 0.000 0.517 119 T N 4.112 118.678 114.554 0.019 0.000 2.867 119 T HA 0.434 4.784 4.350 0.000 0.000 0.297 119 T C -1.482 173.222 174.700 0.006 0.000 0.989 119 T CA 0.318 62.428 62.100 0.016 0.000 1.159 119 T CB 1.531 70.411 68.868 0.019 0.000 0.928 119 T HN 0.245 nan 8.240 nan 0.000 0.538 120 P HA 0.266 nan 4.420 nan 0.000 0.226 120 P C -0.902 176.390 177.300 -0.013 0.000 1.783 120 P CA -0.038 63.060 63.100 -0.003 0.000 0.980 120 P CB -0.263 31.436 31.700 -0.002 0.000 1.967 121 I N 1.292 121.853 120.570 -0.016 0.000 2.607 121 I HA 0.214 4.384 4.170 0.000 0.000 0.290 121 I C 0.822 176.925 176.117 -0.022 0.000 1.129 121 I CA -0.619 60.663 61.300 -0.030 0.000 1.042 121 I CB 2.458 40.429 38.000 -0.049 0.000 1.242 121 I HN 0.069 nan 8.210 nan 0.000 0.421 122 E N 2.814 123.001 120.200 -0.022 0.000 2.572 122 E HA 0.158 4.508 4.350 0.000 0.000 0.220 122 E C 0.005 176.599 176.600 -0.010 0.000 0.945 122 E CA 0.009 56.402 56.400 -0.012 0.000 1.070 122 E CB 1.144 30.839 29.700 -0.007 0.000 1.090 122 E HN 0.688 nan 8.360 nan 0.000 0.506 123 S N -1.169 114.519 115.700 -0.019 0.000 2.636 123 S HA 0.580 5.050 4.470 0.000 0.000 0.268 123 S C 0.610 175.201 174.600 -0.016 0.000 1.159 123 S CA -0.362 57.836 58.200 -0.003 0.000 0.815 123 S CB 1.093 64.299 63.200 0.009 0.000 1.130 123 S HN -0.031 nan 8.310 nan 0.000 0.471 124 A N 0.593 123.440 122.820 0.045 0.000 1.930 124 A HA -0.003 4.317 4.320 0.000 0.000 0.217 124 A C 1.930 179.530 177.584 0.027 0.000 1.175 124 A CA 1.856 53.939 52.037 0.076 0.000 0.627 124 A CB -1.208 17.997 19.000 0.342 0.000 0.815 124 A HN 0.942 nan 8.150 nan 0.000 0.443 125 E N -0.170 120.048 120.200 0.030 0.000 2.058 125 E HA -0.263 4.088 4.350 0.000 0.000 0.194 125 E C 1.374 177.954 176.600 -0.033 0.000 0.997 125 E CA 1.461 57.858 56.400 -0.005 0.000 0.801 125 E CB -0.137 29.555 29.700 -0.014 0.000 0.746 125 E HN 0.529 nan 8.360 nan 0.000 0.450 126 D N 0.436 120.810 120.400 -0.044 0.000 2.116 126 D HA -0.189 4.451 4.640 0.000 0.000 0.193 126 D C 2.088 178.327 176.300 -0.102 0.000 0.998 126 D CA 0.943 54.908 54.000 -0.059 0.000 0.836 126 D CB -0.322 40.446 40.800 -0.054 0.000 0.951 126 D HN 0.233 nan 8.370 nan 0.000 0.449 127 L N 0.779 121.891 121.223 -0.185 0.000 2.042 127 L HA -0.190 4.150 4.340 0.000 0.000 0.210 127 L C 2.497 179.215 176.870 -0.253 0.000 1.076 127 L CA 1.484 56.109 54.840 -0.359 0.000 0.749 127 L CB -0.538 41.041 42.059 -0.799 0.000 0.893 127 L HN 0.100 nan 8.230 nan 0.000 0.432 128 S N -0.652 114.963 115.700 -0.142 0.000 2.447 128 S HA -0.133 4.337 4.470 0.000 0.000 0.233 128 S C 1.582 176.183 174.600 0.002 0.000 1.006 128 S CA 0.641 58.841 58.200 0.001 0.000 0.957 128 S CB -0.203 63.030 63.200 0.055 0.000 0.773 128 S HN 0.399 nan 8.310 nan 0.000 0.507 129 K N 1.158 121.542 120.400 -0.025 0.000 2.446 129 K HA 0.193 4.513 4.320 0.000 0.000 0.203 129 K C -0.027 176.557 176.600 -0.026 0.000 1.027 129 K CA -0.107 56.169 56.287 -0.018 0.000 1.166 129 K CB 0.209 32.698 32.500 -0.018 0.000 0.869 129 K HN 0.702 nan 8.250 nan 0.000 0.504 130 Q N -1.784 117.993 119.800 -0.038 0.000 2.590 130 Q HA 0.256 4.596 4.340 0.000 0.000 0.295 130 Q C 0.100 176.058 176.000 -0.071 0.000 0.973 130 Q CA -0.903 54.875 55.803 -0.042 0.000 0.768 130 Q CB 1.075 29.791 28.738 -0.036 0.000 1.479 130 Q HN -0.020 nan 8.270 nan 0.000 0.419 131 T N -4.045 110.468 114.554 -0.068 0.000 3.087 131 T HA 0.237 4.588 4.350 0.000 0.000 0.283 131 T C 0.436 175.101 174.700 -0.058 0.000 0.956 131 T CA -0.154 61.882 62.100 -0.107 0.000 0.894 131 T CB 0.115 68.938 68.868 -0.075 0.000 1.160 131 T HN 0.442 nan 8.240 nan 0.000 0.532 132 E N 1.746 121.930 120.200 -0.027 0.000 2.072 132 E HA 0.156 4.506 4.350 0.000 0.000 0.191 132 E C 0.570 177.179 176.600 0.015 0.000 0.985 132 E CA 0.687 57.086 56.400 -0.002 0.000 0.801 132 E CB 0.088 29.789 29.700 0.002 0.000 0.750 132 E HN 0.627 nan 8.360 nan 0.000 0.452 133 I N 1.281 121.861 120.570 0.017 0.000 2.321 133 I HA 0.228 4.398 4.170 0.000 0.000 0.291 133 I C 0.226 176.396 176.117 0.089 0.000 0.998 133 I CA -0.682 60.651 61.300 0.055 0.000 1.227 133 I CB 1.545 39.571 38.000 0.042 0.000 1.368 133 I HN -0.141 nan 8.210 nan 0.000 0.466 134 A N 6.797 129.689 122.820 0.120 0.000 2.287 134 A HA 0.763 5.083 4.320 0.000 0.000 0.273 134 A C -0.993 176.646 177.584 0.091 0.000 1.091 134 A CA -0.070 52.045 52.037 0.130 0.000 0.817 134 A CB 0.538 19.687 19.000 0.249 0.000 1.069 134 A HN 0.710 nan 8.150 nan 0.000 0.492 135 Y N -2.491 117.802 120.300 -0.012 0.000 2.592 135 Y HA 0.729 5.279 4.550 0.000 0.000 0.334 135 Y C -0.050 175.772 175.900 -0.131 0.000 1.136 135 Y CA -0.558 57.351 58.100 -0.318 0.000 1.042 135 Y CB 0.651 38.974 38.460 -0.228 0.000 1.325 135 Y HN 1.132 nan 8.280 nan 0.000 0.457 136 G N 0.024 108.808 108.800 -0.026 0.000 2.782 136 G HA2 0.677 4.637 3.960 0.000 0.000 0.304 136 G HA3 0.677 4.637 3.960 0.000 0.000 0.304 136 G C -1.243 173.796 174.900 0.232 0.000 1.315 136 G CA -0.396 44.716 45.100 0.020 0.000 0.791 136 G HN 1.241 nan 8.290 nan 0.000 0.519 137 T N -2.679 112.112 114.554 0.395 0.000 2.804 137 T HA 0.670 5.020 4.350 0.000 0.000 0.290 137 T C -0.744 174.336 174.700 0.633 0.000 1.099 137 T CA -0.612 61.737 62.100 0.416 0.000 1.011 137 T CB 1.484 70.594 68.868 0.403 0.000 1.291 137 T HN 1.003 nan 8.240 nan 0.000 0.523 138 L N 1.100 122.597 121.223 0.455 0.000 2.452 138 L HA 0.552 4.892 4.340 0.000 0.000 0.267 138 L C -0.249 176.811 176.870 0.318 0.000 1.188 138 L CA 0.166 55.258 54.840 0.420 0.000 0.821 138 L CB 0.274 42.519 42.059 0.310 0.000 1.102 138 L HN 0.764 nan 8.230 nan 0.000 0.470 139 D N 1.173 121.730 120.400 0.260 0.000 2.264 139 D HA 0.350 4.990 4.640 0.000 0.000 0.249 139 D C 0.152 176.530 176.300 0.131 0.000 1.070 139 D CA 0.700 54.784 54.000 0.139 0.000 0.912 139 D CB 1.102 41.978 40.800 0.126 0.000 1.193 139 D HN 0.680 nan 8.370 nan 0.000 0.427 140 S N 0.116 115.860 115.700 0.075 0.000 3.641 140 S HA -0.093 4.377 4.470 0.000 0.000 0.346 140 S C 0.324 175.015 174.600 0.152 0.000 1.074 140 S CA 0.641 58.903 58.200 0.102 0.000 1.026 140 S CB -1.479 61.795 63.200 0.124 0.000 0.908 140 S HN 0.699 nan 8.310 nan 0.000 0.479 141 G N 0.502 109.368 108.800 0.109 0.000 2.816 141 G HA2 0.643 4.603 3.960 0.000 0.000 0.288 141 G HA3 0.643 4.603 3.960 0.000 0.000 0.288 141 G C 0.618 175.541 174.900 0.040 0.000 1.334 141 G CA 0.036 45.176 45.100 0.066 0.000 0.978 141 G HN 0.654 nan 8.290 nan 0.000 0.493 142 S N -1.297 114.399 115.700 -0.006 0.000 2.428 142 S HA -0.084 4.386 4.470 0.000 0.000 0.230 142 S C 1.978 176.587 174.600 0.015 0.000 1.014 142 S CA 1.908 60.109 58.200 0.003 0.000 0.957 142 S CB -0.347 62.835 63.200 -0.030 0.000 0.784 142 S HN 0.440 nan 8.310 nan 0.000 0.499 143 T N 2.151 116.712 114.554 0.012 0.000 2.777 143 T HA -0.001 4.349 4.350 0.000 0.000 0.266 143 T C 1.731 176.587 174.700 0.260 0.000 1.040 143 T CA 1.472 63.618 62.100 0.077 0.000 1.141 143 T CB -0.253 68.649 68.868 0.057 0.000 0.868 143 T HN 0.518 nan 8.240 nan 0.000 0.444 144 K N 0.779 121.304 120.400 0.209 0.000 2.057 144 K HA -0.108 4.212 4.320 0.000 0.000 0.207 144 K C 2.272 178.883 176.600 0.020 0.000 1.049 144 K CA 1.078 57.496 56.287 0.219 0.000 0.931 144 K CB 0.068 32.626 32.500 0.097 0.000 0.714 144 K HN 0.202 nan 8.250 nan 0.000 0.440 145 E N 0.046 120.233 120.200 -0.023 0.000 2.106 145 E HA -0.196 4.154 4.350 0.000 0.000 0.192 145 E C 1.780 178.288 176.600 -0.154 0.000 0.984 145 E CA 0.836 57.162 56.400 -0.124 0.000 0.806 145 E CB -0.250 29.418 29.700 -0.054 0.000 0.750 145 E HN 0.338 nan 8.360 nan 0.000 0.458 146 F N 0.821 120.639 119.950 -0.221 0.000 2.095 146 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 146 F C 1.992 177.537 175.800 -0.424 0.000 1.104 146 F CA 1.454 59.247 58.000 -0.344 0.000 1.232 146 F CB -0.321 38.399 39.000 -0.466 0.000 0.987 146 F HN -0.114 nan 8.300 nan 0.000 0.475 147 F N 0.375 120.250 119.950 -0.126 0.000 2.206 147 F HA -0.016 4.512 4.527 0.000 0.000 0.298 147 F C 2.685 178.077 175.800 -0.680 0.000 1.090 147 F CA 1.492 59.385 58.000 -0.177 0.000 1.323 147 F CB -0.813 38.341 39.000 0.256 0.000 1.028 147 F HN -0.127 nan 8.300 nan 0.000 0.492 148 R N 0.393 120.264 120.500 -1.048 0.000 2.096 148 R HA -0.120 4.220 4.340 0.000 0.000 0.235 148 R C 1.752 177.608 176.300 -0.740 0.000 1.127 148 R CA 1.203 56.321 56.100 -1.637 0.000 0.968 148 R CB 0.047 29.645 30.300 -1.171 0.000 0.861 148 R HN 0.070 nan 8.270 nan 0.000 0.440 149 R N -0.083 120.119 120.500 -0.498 0.000 2.290 149 R HA 0.142 4.482 4.340 0.000 0.000 0.197 149 R C 0.671 176.791 176.300 -0.300 0.000 0.913 149 R CA 0.053 55.960 56.100 -0.321 0.000 1.040 149 R CB -0.095 30.052 30.300 -0.256 0.000 0.992 149 R HN -0.005 nan 8.270 nan 0.000 0.500 150 S N 1.241 116.702 115.700 -0.399 0.000 2.549 150 S HA 0.065 4.535 4.470 0.000 0.000 0.286 150 S C 0.666 175.197 174.600 -0.115 0.000 1.314 150 S CA 0.011 58.008 58.200 -0.338 0.000 1.062 150 S CB 0.624 63.555 63.200 -0.448 0.000 0.865 150 S HN -0.037 nan 8.310 nan 0.000 0.498 151 K N 3.588 123.937 120.400 -0.086 0.000 2.358 151 K HA 0.409 4.729 4.320 0.000 0.000 0.200 151 K C -0.243 176.343 176.600 -0.024 0.000 1.030 151 K CA 0.040 56.308 56.287 -0.033 0.000 1.097 151 K CB 0.211 32.688 32.500 -0.038 0.000 0.862 151 K HN 0.599 nan 8.250 nan 0.000 0.534 152 I N 1.162 121.714 120.570 -0.029 0.000 2.452 152 I HA -0.004 4.166 4.170 0.000 0.000 0.287 152 I C 1.526 177.578 176.117 -0.109 0.000 1.079 152 I CA -0.421 60.821 61.300 -0.097 0.000 1.387 152 I CB 1.264 39.158 38.000 -0.176 0.000 1.404 152 I HN 0.133 nan 8.210 nan 0.000 0.522 153 A N 6.549 129.310 122.820 -0.098 0.000 1.906 153 A HA -0.225 4.095 4.320 0.000 0.000 0.222 153 A C 2.174 179.734 177.584 -0.041 0.000 1.282 153 A CA 2.574 54.579 52.037 -0.054 0.000 0.675 153 A CB -0.940 18.023 19.000 -0.060 0.000 0.838 153 A HN 0.615 nan 8.150 nan 0.000 0.469 154 V N -1.161 118.654 119.914 -0.165 0.000 2.287 154 V HA -0.251 3.869 4.120 0.000 0.000 0.248 154 V C 2.380 178.562 176.094 0.146 0.000 1.053 154 V CA 2.277 64.517 62.300 -0.100 0.000 1.027 154 V CB -1.048 30.619 31.823 -0.261 0.000 0.646 154 V HN 0.561 nan 8.190 nan 0.000 0.447 155 F N 0.181 120.268 119.950 0.228 0.000 2.259 155 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 155 F C 2.349 178.391 175.800 0.403 0.000 1.088 155 F CA 0.953 59.187 58.000 0.391 0.000 1.358 155 F CB -1.012 38.086 39.000 0.164 0.000 1.040 155 F HN 0.254 nan 8.300 nan 0.000 0.505 156 D N 0.761 121.387 120.400 0.377 0.000 2.117 156 D HA -0.193 4.447 4.640 0.000 0.000 0.198 156 D C 2.205 178.716 176.300 0.352 0.000 0.982 156 D CA 1.053 55.251 54.000 0.330 0.000 0.828 156 D CB 0.010 40.918 40.800 0.180 0.000 0.967 156 D HN 0.273 nan 8.370 nan 0.000 0.464 157 K N -0.197 120.368 120.400 0.276 0.000 2.057 157 K HA -0.109 4.211 4.320 0.000 0.000 0.207 157 K C 2.455 179.251 176.600 0.327 0.000 1.049 157 K CA 0.904 57.334 56.287 0.239 0.000 0.931 157 K CB -0.006 32.595 32.500 0.167 0.000 0.714 157 K HN 0.122 nan 8.250 nan 0.000 0.440 158 M N -0.393 119.466 119.600 0.432 0.000 2.117 158 M HA -0.199 4.281 4.480 0.000 0.000 0.262 158 M C 2.060 178.643 176.300 0.472 0.000 1.065 158 M CA 1.555 57.169 55.300 0.524 0.000 1.114 158 M CB -0.411 32.508 32.600 0.531 0.000 1.361 158 M HN 0.425 nan 8.290 nan 0.000 0.408 159 W N 1.014 122.508 121.300 0.324 0.000 2.381 159 W HA -0.177 4.484 4.660 0.000 0.000 0.301 159 W C 1.688 178.305 176.519 0.165 0.000 1.205 159 W CA 1.678 59.173 57.345 0.251 0.000 1.285 159 W CB -0.328 29.312 29.460 0.300 0.000 1.133 159 W HN 0.149 nan 8.180 nan 0.000 0.521 160 T N 0.554 115.163 114.554 0.093 0.000 2.720 160 T HA -0.328 4.022 4.350 0.000 0.000 0.268 160 T C 1.321 175.942 174.700 -0.131 0.000 1.037 160 T CA 2.154 64.213 62.100 -0.068 0.000 1.144 160 T CB -0.875 68.042 68.868 0.080 0.000 0.864 160 T HN 0.405 nan 8.240 nan 0.000 0.444 161 Y N 1.356 121.587 120.300 -0.114 0.000 2.153 161 Y HA 0.015 4.565 4.550 -0.000 0.000 0.289 161 Y C 2.283 178.004 175.900 -0.298 0.000 1.127 161 Y CA 1.132 59.129 58.100 -0.171 0.000 1.131 161 Y CB -0.498 37.883 38.460 -0.132 0.000 0.995 161 Y HN 0.088 nan 8.280 nan 0.000 0.505 162 M N 0.898 120.049 119.600 -0.749 0.000 2.117 162 M HA -0.203 4.277 4.480 0.000 0.000 0.262 162 M C 2.284 178.175 176.300 -0.682 0.000 1.065 162 M CA 2.280 57.043 55.300 -0.895 0.000 1.114 162 M CB -0.420 31.935 32.600 -0.408 0.000 1.361 162 M HN 0.372 nan 8.290 nan 0.000 0.408 163 R N -0.759 119.279 120.500 -0.770 0.000 2.241 163 R HA -0.009 4.331 4.340 0.000 0.000 0.224 163 R C 1.108 177.191 176.300 -0.361 0.000 1.101 163 R CA 1.499 57.204 56.100 -0.659 0.000 0.995 163 R CB -0.386 29.217 30.300 -1.161 0.000 0.870 163 R HN 0.136 nan 8.270 nan 0.000 0.463 164 S N -0.110 115.351 115.700 -0.398 0.000 2.603 164 S HA 0.345 4.815 4.470 0.000 0.000 0.232 164 S C 0.294 174.722 174.600 -0.286 0.000 1.016 164 S CA -0.153 57.886 58.200 -0.268 0.000 0.976 164 S CB 1.114 64.191 63.200 -0.205 0.000 0.921 164 S HN 0.501 nan 8.310 nan 0.000 0.516 165 A N 2.271 124.809 122.820 -0.471 0.000 2.462 165 A HA 0.432 4.752 4.320 0.000 0.000 0.243 165 A C 0.141 177.576 177.584 -0.250 0.000 1.076 165 A CA 0.280 52.043 52.037 -0.456 0.000 0.773 165 A CB 0.261 18.754 19.000 -0.845 0.000 1.010 165 A HN 0.181 nan 8.150 nan 0.000 0.493 166 E N 2.357 122.468 120.200 -0.149 0.000 2.256 166 E HA 0.458 4.808 4.350 0.000 0.000 0.268 166 E C -2.230 174.334 176.600 -0.059 0.000 0.877 166 E CA -1.351 54.995 56.400 -0.090 0.000 0.757 166 E CB 1.366 31.029 29.700 -0.062 0.000 1.183 166 E HN 0.737 nan 8.360 nan 0.000 0.418 167 P HA 0.107 nan 4.420 nan 0.000 0.274 167 P C 0.076 177.323 177.300 -0.087 0.000 1.256 167 P CA -0.478 62.587 63.100 -0.058 0.000 0.795 167 P CB 0.648 32.319 31.700 -0.048 0.000 1.038 168 S N -0.370 115.292 115.700 -0.063 0.000 2.593 168 S HA -0.011 4.459 4.470 0.000 0.000 0.300 168 S C 1.221 175.737 174.600 -0.141 0.000 1.267 168 S CA -0.224 57.937 58.200 -0.064 0.000 1.065 168 S CB -0.317 62.921 63.200 0.062 0.000 0.807 168 S HN 0.347 nan 8.310 nan 0.000 0.499 169 V N 3.837 123.541 119.914 -0.349 0.000 3.623 169 V HA 0.384 4.504 4.120 0.000 0.000 0.271 169 V C 0.229 176.162 176.094 -0.270 0.000 1.248 169 V CA -0.037 62.089 62.300 -0.291 0.000 1.156 169 V CB -1.221 30.349 31.823 -0.421 0.000 0.870 169 V HN 0.612 nan 8.190 nan 0.000 0.453 170 F N 1.472 121.486 119.950 0.106 0.000 2.377 170 F HA 0.704 5.231 4.527 0.000 0.000 0.328 170 F C 0.330 176.201 175.800 0.118 0.000 1.094 170 F CA -0.786 57.309 58.000 0.158 0.000 1.093 170 F CB 1.509 40.586 39.000 0.128 0.000 1.214 170 F HN 0.029 nan 8.300 nan 0.000 0.518 171 V N 0.106 120.231 119.914 0.353 0.000 3.001 171 V HA 0.584 4.704 4.120 0.000 0.000 0.314 171 V C 0.495 176.707 176.094 0.198 0.000 1.099 171 V CA -1.147 61.266 62.300 0.187 0.000 0.989 171 V CB 2.053 33.924 31.823 0.080 0.000 1.040 171 V HN 0.765 nan 8.190 nan 0.000 0.434 172 R N 0.865 121.441 120.500 0.127 0.000 2.119 172 R HA 0.176 4.516 4.340 0.000 0.000 0.222 172 R C 0.696 177.082 176.300 0.143 0.000 1.088 172 R CA 1.414 57.588 56.100 0.123 0.000 0.984 172 R CB -0.027 30.321 30.300 0.080 0.000 0.884 172 R HN 0.992 nan 8.270 nan 0.000 0.447 173 T N -4.866 109.768 114.554 0.132 0.000 2.864 173 T HA 0.216 4.566 4.350 0.000 0.000 0.299 173 T C 0.779 175.577 174.700 0.163 0.000 1.166 173 T CA -0.865 61.329 62.100 0.156 0.000 1.007 173 T CB 2.005 70.937 68.868 0.107 0.000 1.219 173 T HN -0.185 nan 8.240 nan 0.000 0.506 174 T N 1.311 116.001 114.554 0.226 0.000 2.720 174 T HA -0.065 4.285 4.350 0.000 0.000 0.268 174 T C 2.401 177.167 174.700 0.111 0.000 1.037 174 T CA 1.767 64.022 62.100 0.259 0.000 1.144 174 T CB -0.855 68.198 68.868 0.308 0.000 0.864 174 T HN 0.872 nan 8.240 nan 0.000 0.444 175 A N 1.317 124.196 122.820 0.098 0.000 1.940 175 A HA -0.189 4.131 4.320 0.000 0.000 0.219 175 A C 2.209 179.785 177.584 -0.012 0.000 1.176 175 A CA 2.018 54.088 52.037 0.055 0.000 0.631 175 A CB -0.617 18.420 19.000 0.061 0.000 0.814 175 A HN 0.657 nan 8.150 nan 0.000 0.446 176 E N -0.585 119.596 120.200 -0.031 0.000 2.106 176 E HA -0.080 4.270 4.350 0.000 0.000 0.192 176 E C 2.038 178.518 176.600 -0.199 0.000 0.984 176 E CA 0.942 57.294 56.400 -0.081 0.000 0.806 176 E CB -0.400 29.274 29.700 -0.044 0.000 0.750 176 E HN 0.506 nan 8.360 nan 0.000 0.458 177 G N 0.554 109.136 108.800 -0.362 0.000 2.402 177 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 177 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 177 G C 1.639 176.256 174.900 -0.470 0.000 1.162 177 G CA 0.875 45.483 45.100 -0.820 0.000 0.777 177 G HN 0.219 nan 8.290 nan 0.000 0.539 178 V N 1.633 121.399 119.914 -0.247 0.000 2.343 178 V HA -0.121 3.999 4.120 0.000 0.000 0.247 178 V C 3.318 179.403 176.094 -0.015 0.000 1.051 178 V CA 1.957 64.243 62.300 -0.025 0.000 1.036 178 V CB -0.891 30.965 31.823 0.056 0.000 0.654 178 V HN 0.460 nan 8.190 nan 0.000 0.451 179 A N -0.010 122.782 122.820 -0.047 0.000 1.933 179 A HA -0.252 4.068 4.320 0.000 0.000 0.218 179 A C 2.414 179.967 177.584 -0.053 0.000 1.175 179 A CA 2.028 54.043 52.037 -0.036 0.000 0.628 179 A CB -0.559 18.416 19.000 -0.042 0.000 0.814 179 A HN 0.491 nan 8.150 nan 0.000 0.444 180 R N -0.517 119.914 120.500 -0.114 0.000 2.092 180 R HA -0.068 4.272 4.340 0.000 0.000 0.231 180 R C 1.881 178.177 176.300 -0.007 0.000 1.119 180 R CA 1.559 57.552 56.100 -0.179 0.000 0.970 180 R CB -0.313 29.699 30.300 -0.481 0.000 0.864 180 R HN 0.311 nan 8.270 nan 0.000 0.440 181 V N 0.822 120.818 119.914 0.137 0.000 2.307 181 V HA -0.208 3.912 4.120 0.000 0.000 0.245 181 V C 2.312 178.477 176.094 0.119 0.000 1.045 181 V CA 1.882 64.322 62.300 0.234 0.000 1.024 181 V CB -0.461 31.496 31.823 0.223 0.000 0.651 181 V HN 0.365 nan 8.190 nan 0.000 0.449 182 R N 0.062 120.604 120.500 0.070 0.000 2.120 182 R HA -0.121 4.219 4.340 0.000 0.000 0.234 182 R C 2.097 178.416 176.300 0.032 0.000 1.123 182 R CA 1.228 57.355 56.100 0.046 0.000 0.975 182 R CB -0.179 30.139 30.300 0.030 0.000 0.866 182 R HN 0.497 nan 8.270 nan 0.000 0.446 183 K N -0.652 119.760 120.400 0.019 0.000 2.367 183 K HA 0.146 4.466 4.320 0.000 0.000 0.194 183 K C 1.150 177.759 176.600 0.015 0.000 1.027 183 K CA 0.196 56.487 56.287 0.008 0.000 1.075 183 K CB 0.744 33.236 32.500 -0.015 0.000 0.845 183 K HN -0.083 nan 8.250 nan 0.000 0.529 184 S N 1.164 116.888 115.700 0.040 0.000 2.631 184 S HA 0.067 4.537 4.470 0.000 0.000 0.217 184 S C -0.091 174.546 174.600 0.062 0.000 0.958 184 S CA 0.112 58.346 58.200 0.057 0.000 0.920 184 S CB -0.084 63.187 63.200 0.117 0.000 0.776 184 S HN 0.239 nan 8.310 nan 0.000 0.517 185 K N 0.091 120.521 120.400 0.050 0.000 3.088 185 K HA -0.223 4.097 4.320 0.000 0.000 0.273 185 K C 0.779 177.409 176.600 0.050 0.000 1.111 185 K CA 0.316 56.629 56.287 0.042 0.000 0.803 185 K CB -2.198 30.321 32.500 0.032 0.000 1.226 185 K HN 0.593 nan 8.250 nan 0.000 0.485 186 G N -0.047 108.794 108.800 0.068 0.000 2.157 186 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 186 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 186 G C 0.555 175.501 174.900 0.077 0.000 0.979 186 G CA 0.467 45.607 45.100 0.067 0.000 0.650 186 G HN 0.194 nan 8.290 nan 0.000 0.529 187 K N -0.812 119.648 120.400 0.100 0.000 2.404 187 K HA 0.265 4.585 4.320 0.000 0.000 0.194 187 K C -0.042 176.671 176.600 0.189 0.000 1.023 187 K CA -0.053 56.300 56.287 0.111 0.000 1.094 187 K CB 0.300 32.854 32.500 0.090 0.000 0.841 187 K HN 0.585 nan 8.250 nan 0.000 0.523 188 Y N 0.128 120.465 120.300 0.061 0.000 2.421 188 Y HA 0.489 5.039 4.550 -0.000 0.000 0.339 188 Y C -1.394 174.576 175.900 0.117 0.000 0.996 188 Y CA -1.332 56.821 58.100 0.088 0.000 1.046 188 Y CB 1.562 40.057 38.460 0.059 0.000 1.226 188 Y HN -0.038 nan 8.280 nan 0.000 0.445 189 A N 4.944 127.508 122.820 -0.427 0.000 2.355 189 A HA 0.657 4.977 4.320 0.000 0.000 0.324 189 A C -2.405 174.933 177.584 -0.410 0.000 1.117 189 A CA -0.566 51.327 52.037 -0.241 0.000 0.785 189 A CB 0.886 19.812 19.000 -0.123 0.000 1.254 189 A HN 0.698 nan 8.150 nan 0.000 0.453 190 Y N 1.601 121.772 120.300 -0.215 0.000 2.364 190 Y HA 0.609 5.159 4.550 0.000 0.000 0.340 190 Y C -1.032 174.874 175.900 0.011 0.000 0.975 190 Y CA -1.239 56.816 58.100 -0.074 0.000 1.089 190 Y CB 1.446 39.993 38.460 0.145 0.000 1.192 190 Y HN 0.560 nan 8.280 nan 0.000 0.454 191 L N 8.103 129.102 121.223 -0.374 0.000 2.257 191 L HA 0.584 4.924 4.340 0.000 0.000 0.290 191 L C -0.648 175.886 176.870 -0.560 0.000 1.044 191 L CA -0.460 54.201 54.840 -0.299 0.000 0.810 191 L CB 0.558 42.576 42.059 -0.069 0.000 1.193 191 L HN 0.667 nan 8.230 nan 0.000 0.425 192 L N -0.058 120.947 121.223 -0.362 0.000 2.600 192 L HA 0.621 4.961 4.340 0.000 0.000 0.257 192 L C -0.903 175.902 176.870 -0.107 0.000 1.048 192 L CA -1.114 53.562 54.840 -0.273 0.000 0.869 192 L CB 1.890 43.811 42.059 -0.230 0.000 1.482 192 L HN 0.345 nan 8.230 nan 0.000 0.408 193 E N 0.678 120.852 120.200 -0.044 0.000 2.392 193 E HA 0.075 4.425 4.350 0.000 0.000 0.264 193 E C 0.930 177.556 176.600 0.044 0.000 1.024 193 E CA 0.455 56.840 56.400 -0.025 0.000 0.903 193 E CB 1.289 31.003 29.700 0.022 0.000 0.963 193 E HN 0.758 nan 8.360 nan 0.000 0.432 194 S N 1.892 117.587 115.700 -0.008 0.000 2.392 194 S HA -0.291 4.179 4.470 0.000 0.000 0.232 194 S C 1.954 176.637 174.600 0.138 0.000 1.041 194 S CA 1.964 60.184 58.200 0.035 0.000 1.026 194 S CB -0.971 62.209 63.200 -0.033 0.000 0.845 194 S HN 0.739 nan 8.310 nan 0.000 0.465 195 T N 1.169 115.818 114.554 0.158 0.000 2.652 195 T HA -0.106 4.244 4.350 0.000 0.000 0.267 195 T C 1.899 176.967 174.700 0.614 0.000 1.039 195 T CA 1.714 64.017 62.100 0.338 0.000 1.153 195 T CB -0.731 68.382 68.868 0.408 0.000 0.863 195 T HN 0.411 nan 8.240 nan 0.000 0.428 196 M N 1.329 121.219 119.600 0.485 0.000 2.175 196 M HA 0.002 4.482 4.480 0.000 0.000 0.264 196 M C 2.589 179.113 176.300 0.374 0.000 1.063 196 M CA 1.274 56.837 55.300 0.438 0.000 1.119 196 M CB -0.548 32.271 32.600 0.364 0.000 1.377 196 M HN 0.226 nan 8.290 nan 0.000 0.415 197 N N 0.861 119.734 118.700 0.288 0.000 2.084 197 N HA -0.169 4.571 4.740 0.000 0.000 0.190 197 N C 1.379 177.029 175.510 0.232 0.000 1.030 197 N CA 1.645 54.829 53.050 0.223 0.000 0.849 197 N CB -0.069 38.508 38.487 0.149 0.000 1.012 197 N HN 0.398 nan 8.380 nan 0.000 0.423 198 E N -1.265 119.110 120.200 0.292 0.000 2.153 198 E HA -0.204 4.146 4.350 0.000 0.000 0.194 198 E C 1.633 178.448 176.600 0.358 0.000 0.988 198 E CA 0.815 57.408 56.400 0.321 0.000 0.811 198 E CB -0.218 29.697 29.700 0.358 0.000 0.746 198 E HN 0.487 nan 8.360 nan 0.000 0.466 199 Y N 1.426 121.879 120.300 0.255 0.000 2.133 199 Y HA -0.210 4.340 4.550 -0.000 0.000 0.287 199 Y C 1.961 177.834 175.900 -0.044 0.000 1.134 199 Y CA 1.284 59.315 58.100 -0.115 0.000 1.133 199 Y CB -0.145 38.022 38.460 -0.488 0.000 0.987 199 Y HN -0.066 nan 8.280 nan 0.000 0.502 200 I N 1.131 121.640 120.570 -0.102 0.000 2.264 200 I HA -0.291 3.879 4.170 0.000 0.000 0.248 200 I C 2.395 178.438 176.117 -0.123 0.000 1.111 200 I CA 1.912 63.113 61.300 -0.166 0.000 1.382 200 I CB -1.453 36.588 38.000 0.068 0.000 1.060 200 I HN 0.459 nan 8.210 nan 0.000 0.418 201 E N 0.602 120.791 120.200 -0.018 0.000 2.267 201 E HA -0.223 4.127 4.350 0.000 0.000 0.197 201 E C 1.368 177.954 176.600 -0.024 0.000 0.998 201 E CA 0.938 57.345 56.400 0.011 0.000 0.830 201 E CB 0.231 29.972 29.700 0.069 0.000 0.751 201 E HN 0.416 nan 8.360 nan 0.000 0.491 202 Q N 0.306 120.055 119.800 -0.084 0.000 2.220 202 Q HA 0.136 4.476 4.340 0.000 0.000 0.205 202 Q C -0.412 175.489 176.000 -0.165 0.000 0.865 202 Q CA 0.136 55.891 55.803 -0.080 0.000 0.960 202 Q CB 0.745 29.471 28.738 -0.020 0.000 1.097 202 Q HN 0.045 nan 8.270 nan 0.000 0.493 203 R N 0.717 121.085 120.500 -0.221 0.000 2.589 203 R HA 0.405 4.745 4.340 0.000 0.000 0.293 203 R C 0.068 176.305 176.300 -0.106 0.000 0.963 203 R CA -0.634 55.337 56.100 -0.216 0.000 0.905 203 R CB 1.352 31.445 30.300 -0.345 0.000 1.144 203 R HN -0.028 nan 8.270 nan 0.000 0.459 204 K N 2.778 123.137 120.400 -0.069 0.000 2.380 204 K HA 0.049 4.369 4.320 0.000 0.000 0.267 204 K C -1.319 175.264 176.600 -0.029 0.000 0.990 204 K CA -0.893 55.373 56.287 -0.035 0.000 0.946 204 K CB 0.418 32.905 32.500 -0.020 0.000 0.937 204 K HN 0.332 nan 8.250 nan 0.000 0.491 205 P HA 0.047 nan 4.420 nan 0.000 0.256 205 P C -0.709 176.588 177.300 -0.005 0.000 1.335 205 P CA 0.028 63.125 63.100 -0.006 0.000 0.808 205 P CB -0.464 31.237 31.700 0.002 0.000 1.305 206 c N 1.181 119.773 118.600 -0.013 0.000 4.167 206 c HA -0.121 4.449 4.570 0.000 0.000 0.302 206 c C 1.072 175.166 174.090 0.007 0.000 1.384 206 c CA 0.991 57.316 56.329 -0.007 0.000 2.041 206 c CB -3.107 39.401 42.510 -0.004 0.000 1.303 206 c HN 0.525 nan 8.230 nan 0.000 0.718 207 D N -0.631 119.776 120.400 0.012 0.000 2.440 207 D HA 0.179 4.819 4.640 0.000 0.000 0.216 207 D C 0.524 176.843 176.300 0.032 0.000 1.150 207 D CA 0.701 54.714 54.000 0.021 0.000 0.832 207 D CB 0.051 40.864 40.800 0.021 0.000 0.992 207 D HN 0.694 nan 8.370 nan 0.000 0.502 208 T N -2.705 111.870 114.554 0.034 0.000 2.924 208 T HA 0.695 5.045 4.350 0.000 0.000 0.291 208 T C -0.306 174.423 174.700 0.048 0.000 1.045 208 T CA -0.957 61.173 62.100 0.050 0.000 1.015 208 T CB 2.509 71.417 68.868 0.067 0.000 1.103 208 T HN 0.097 nan 8.240 nan 0.000 0.496 209 M N 1.382 121.015 119.600 0.055 0.000 2.470 209 M HA 0.468 4.948 4.480 0.000 0.000 0.285 209 M C -1.631 174.702 176.300 0.056 0.000 1.213 209 M CA -0.765 54.566 55.300 0.051 0.000 0.901 209 M CB 2.434 35.057 32.600 0.039 0.000 1.718 209 M HN 0.878 nan 8.290 nan 0.000 0.469 210 K N 3.848 124.282 120.400 0.057 0.000 2.227 210 K HA 0.595 4.915 4.320 0.000 0.000 0.280 210 K C -1.343 175.278 176.600 0.034 0.000 1.041 210 K CA -0.530 55.788 56.287 0.052 0.000 0.905 210 K CB 0.867 33.405 32.500 0.064 0.000 1.068 210 K HN 0.558 nan 8.250 nan 0.000 0.470 211 V N 0.588 120.515 119.914 0.022 0.000 2.823 211 V HA 0.892 5.012 4.120 0.000 0.000 0.312 211 V C 0.085 176.184 176.094 0.007 0.000 1.072 211 V CA 0.096 62.403 62.300 0.013 0.000 0.937 211 V CB 0.791 32.618 31.823 0.007 0.000 1.013 211 V HN 1.092 nan 8.190 nan 0.000 0.430 212 G N 1.960 110.764 108.800 0.007 0.000 2.795 212 G HA2 0.367 4.327 3.960 0.000 0.000 0.664 212 G HA3 0.367 4.327 3.960 0.000 0.000 0.664 212 G C 0.137 175.040 174.900 0.005 0.000 1.381 212 G CA -0.111 44.995 45.100 0.008 0.000 0.853 212 G HN 2.103 nan 8.290 nan 0.000 0.545 213 G N -0.345 108.459 108.800 0.008 0.000 2.528 213 G HA2 0.539 4.499 3.960 0.000 0.000 0.289 213 G HA3 0.539 4.499 3.960 0.000 0.000 0.289 213 G C 0.114 175.004 174.900 -0.016 0.000 1.192 213 G CA -0.267 44.831 45.100 -0.003 0.000 0.921 213 G HN 0.837 nan 8.290 nan 0.000 0.512 214 N N -0.453 118.221 118.700 -0.044 0.000 2.492 214 N HA 0.045 4.785 4.740 0.000 0.000 0.260 214 N C 1.120 176.574 175.510 -0.094 0.000 1.215 214 N CA -0.574 52.421 53.050 -0.092 0.000 0.923 214 N CB 1.434 39.849 38.487 -0.119 0.000 1.092 214 N HN 0.135 nan 8.380 nan 0.000 0.448 215 L N 0.846 121.958 121.223 -0.185 0.000 2.313 215 L HA 0.007 4.347 4.340 0.000 0.000 0.214 215 L C 0.616 177.354 176.870 -0.220 0.000 1.119 215 L CA 1.325 56.044 54.840 -0.202 0.000 0.809 215 L CB -0.809 40.904 42.059 -0.577 0.000 0.933 215 L HN 0.692 nan 8.230 nan 0.000 0.449 216 D N -4.070 116.148 120.400 -0.304 0.000 2.759 216 D HA 0.383 5.023 4.640 0.000 0.000 0.321 216 D C -0.886 175.296 176.300 -0.197 0.000 1.267 216 D CA -0.685 53.183 54.000 -0.221 0.000 0.933 216 D CB 1.064 41.674 40.800 -0.316 0.000 1.431 216 D HN -0.259 nan 8.370 nan 0.000 0.504 217 S N -0.907 114.698 115.700 -0.158 0.000 2.672 217 S HA 0.679 5.149 4.470 0.000 0.000 0.291 217 S C -0.647 173.848 174.600 -0.176 0.000 1.145 217 S CA -0.922 57.181 58.200 -0.161 0.000 1.013 217 S CB 1.266 64.397 63.200 -0.115 0.000 1.017 217 S HN 0.672 nan 8.310 nan 0.000 0.487 218 K N 0.994 121.256 120.400 -0.229 0.000 2.395 218 K HA 0.855 5.175 4.320 0.000 0.000 0.272 218 K C -0.534 175.870 176.600 -0.328 0.000 0.984 218 K CA -1.250 54.888 56.287 -0.247 0.000 0.816 218 K CB 0.800 33.155 32.500 -0.243 0.000 1.504 218 K HN 0.629 nan 8.250 nan 0.000 0.375 219 G N -0.410 108.173 108.800 -0.361 0.000 2.684 219 G HA2 0.565 4.525 3.960 0.000 0.000 0.290 219 G HA3 0.565 4.525 3.960 0.000 0.000 0.290 219 G C -2.013 172.614 174.900 -0.456 0.000 1.425 219 G CA -0.629 44.194 45.100 -0.462 0.000 0.822 219 G HN 0.285 nan 8.290 nan 0.000 0.482 220 Y N -0.418 119.559 120.300 -0.538 0.000 2.352 220 Y HA 0.716 5.266 4.550 -0.000 0.000 0.326 220 Y C 0.902 176.429 175.900 -0.621 0.000 1.166 220 Y CA -0.816 56.907 58.100 -0.628 0.000 1.182 220 Y CB 2.076 39.974 38.460 -0.936 0.000 1.216 220 Y HN 0.739 nan 8.280 nan 0.000 0.474 221 G N 1.812 110.612 108.800 -0.001 0.000 2.619 221 G HA2 0.631 4.591 3.960 0.000 0.000 0.296 221 G HA3 0.631 4.591 3.960 0.000 0.000 0.296 221 G C -1.440 173.828 174.900 0.613 0.000 1.334 221 G CA -0.947 44.337 45.100 0.307 0.000 0.934 221 G HN 0.539 nan 8.290 nan 0.000 0.476 222 I N 1.256 122.141 120.570 0.525 0.000 2.395 222 I HA 0.449 4.620 4.170 0.000 0.000 0.289 222 I C 0.706 176.933 176.117 0.184 0.000 1.023 222 I CA -0.347 61.140 61.300 0.311 0.000 1.350 222 I CB 1.521 39.628 38.000 0.178 0.000 1.409 222 I HN 0.519 nan 8.210 nan 0.000 0.507 223 A N 4.984 127.811 122.820 0.012 0.000 2.340 223 A HA 0.860 5.180 4.320 0.000 0.000 0.331 223 A C -0.169 177.280 177.584 -0.224 0.000 1.140 223 A CA -0.402 51.469 52.037 -0.277 0.000 0.801 223 A CB 1.261 19.931 19.000 -0.551 0.000 1.234 223 A HN 0.727 nan 8.150 nan 0.000 0.469 224 T N -0.391 114.005 114.554 -0.263 0.000 2.896 224 T HA 0.733 5.083 4.350 0.000 0.000 0.297 224 T C -3.209 171.350 174.700 -0.235 0.000 1.108 224 T CA -2.029 59.948 62.100 -0.205 0.000 1.004 224 T CB 1.485 70.266 68.868 -0.145 0.000 1.159 224 T HN 0.303 nan 8.240 nan 0.000 0.499 225 P HA 0.268 nan 4.420 nan 0.000 0.269 225 P C -0.463 176.732 177.300 -0.175 0.000 1.209 225 P CA -0.490 62.488 63.100 -0.204 0.000 0.776 225 P CB 0.360 31.962 31.700 -0.165 0.000 0.876 226 K N 2.309 122.602 120.400 -0.179 0.000 2.491 226 K HA 0.238 4.558 4.320 0.000 0.000 0.279 226 K C 1.233 177.773 176.600 -0.100 0.000 1.026 226 K CA 1.517 57.723 56.287 -0.136 0.000 1.070 226 K CB -1.173 31.249 32.500 -0.129 0.000 0.887 226 K HN 0.711 nan 8.250 nan 0.000 0.481 227 G N 2.275 111.027 108.800 -0.080 0.000 2.148 227 G HA2 -0.297 3.663 3.960 0.000 0.000 0.254 227 G HA3 -0.297 3.663 3.960 0.000 0.000 0.254 227 G C 0.138 175.001 174.900 -0.062 0.000 0.981 227 G CA 0.456 45.519 45.100 -0.061 0.000 0.670 227 G HN 0.830 nan 8.290 nan 0.000 0.528 228 S N 0.035 115.689 115.700 -0.077 0.000 2.572 228 S HA 0.474 4.944 4.470 0.000 0.000 0.279 228 S C 1.954 176.518 174.600 -0.060 0.000 1.341 228 S CA 0.909 59.062 58.200 -0.079 0.000 1.043 228 S CB 0.900 64.039 63.200 -0.102 0.000 0.887 228 S HN 1.529 nan 8.310 nan 0.000 0.516 229 S N 4.198 119.864 115.700 -0.057 0.000 2.515 229 S HA 0.057 4.527 4.470 0.000 0.000 0.231 229 S C 1.476 176.057 174.600 -0.032 0.000 0.987 229 S CA 0.340 58.518 58.200 -0.038 0.000 0.936 229 S CB -0.447 62.733 63.200 -0.033 0.000 0.766 229 S HN 0.717 nan 8.310 nan 0.000 0.528 230 L N 0.817 122.006 121.223 -0.057 0.000 2.416 230 L HA 0.258 4.598 4.340 0.000 0.000 0.216 230 L C 2.815 179.678 176.870 -0.012 0.000 1.098 230 L CA 0.471 55.285 54.840 -0.043 0.000 0.840 230 L CB -1.017 40.963 42.059 -0.132 0.000 0.981 230 L HN 0.471 nan 8.230 nan 0.000 0.462 231 G N 1.171 109.953 108.800 -0.030 0.000 2.599 231 G HA2 -0.439 3.521 3.960 0.000 0.000 0.219 231 G HA3 -0.439 3.521 3.960 0.000 0.000 0.219 231 G C 1.292 176.198 174.900 0.011 0.000 1.193 231 G CA 1.624 46.714 45.100 -0.016 0.000 0.778 231 G HN 0.416 nan 8.290 nan 0.000 0.589 232 N N 1.146 119.853 118.700 0.012 0.000 2.043 232 N HA -0.013 4.727 4.740 0.000 0.000 0.193 232 N C 2.398 177.928 175.510 0.034 0.000 1.037 232 N CA 2.200 55.263 53.050 0.021 0.000 0.851 232 N CB -0.523 37.974 38.487 0.017 0.000 1.027 232 N HN 0.302 nan 8.380 nan 0.000 0.422 233 A N -0.081 122.767 122.820 0.046 0.000 1.902 233 A HA -0.054 4.266 4.320 0.000 0.000 0.217 233 A C 2.453 180.081 177.584 0.073 0.000 1.181 233 A CA 1.588 53.664 52.037 0.065 0.000 0.623 233 A CB -0.900 18.155 19.000 0.092 0.000 0.818 233 A HN 0.211 nan 8.150 nan 0.000 0.443 234 V N 0.787 120.751 119.914 0.082 0.000 2.343 234 V HA -0.262 3.858 4.120 0.000 0.000 0.247 234 V C 2.448 178.580 176.094 0.063 0.000 1.051 234 V CA 2.341 64.692 62.300 0.086 0.000 1.036 234 V CB -1.062 30.811 31.823 0.083 0.000 0.654 234 V HN 0.766 nan 8.190 nan 0.000 0.451 235 N N 0.321 119.055 118.700 0.056 0.000 2.084 235 N HA -0.144 4.596 4.740 0.000 0.000 0.190 235 N C 1.676 177.210 175.510 0.039 0.000 1.030 235 N CA 1.683 54.767 53.050 0.056 0.000 0.849 235 N CB -0.294 38.222 38.487 0.048 0.000 1.012 235 N HN 0.436 nan 8.380 nan 0.000 0.423 236 L N -0.360 120.880 121.223 0.028 0.000 2.083 236 L HA -0.056 4.285 4.340 0.000 0.000 0.209 236 L C 2.424 179.286 176.870 -0.013 0.000 1.083 236 L CA 1.101 55.949 54.840 0.013 0.000 0.752 236 L CB -0.643 41.426 42.059 0.017 0.000 0.899 236 L HN 0.244 nan 8.230 nan 0.000 0.433 237 A N -0.184 122.627 122.820 -0.015 0.000 1.902 237 A HA -0.133 4.187 4.320 0.000 0.000 0.217 237 A C 2.350 179.875 177.584 -0.099 0.000 1.181 237 A CA 1.593 53.580 52.037 -0.085 0.000 0.623 237 A CB -0.757 18.222 19.000 -0.036 0.000 0.818 237 A HN 0.177 nan 8.150 nan 0.000 0.443 238 V N 0.228 120.132 119.914 -0.016 0.000 2.343 238 V HA -0.265 3.855 4.120 0.000 0.000 0.247 238 V C 2.561 178.664 176.094 0.016 0.000 1.051 238 V CA 1.972 64.288 62.300 0.026 0.000 1.036 238 V CB -0.743 31.146 31.823 0.111 0.000 0.654 238 V HN 0.573 nan 8.190 nan 0.000 0.451 239 L N -0.207 121.021 121.223 0.008 0.000 2.083 239 L HA -0.211 4.129 4.340 0.000 0.000 0.209 239 L C 2.572 179.427 176.870 -0.026 0.000 1.083 239 L CA 1.954 56.795 54.840 0.003 0.000 0.752 239 L CB -0.605 41.457 42.059 0.005 0.000 0.899 239 L HN 0.340 nan 8.230 nan 0.000 0.433 240 K N 0.754 121.112 120.400 -0.070 0.000 2.057 240 K HA -0.156 4.164 4.320 0.000 0.000 0.206 240 K C 2.160 178.687 176.600 -0.122 0.000 1.050 240 K CA 1.139 57.361 56.287 -0.108 0.000 0.935 240 K CB -0.040 32.348 32.500 -0.187 0.000 0.715 240 K HN 0.212 nan 8.250 nan 0.000 0.439 241 L N 1.106 122.238 121.223 -0.153 0.000 2.046 241 L HA -0.217 4.123 4.340 0.000 0.000 0.208 241 L C 2.433 179.291 176.870 -0.019 0.000 1.077 241 L CA 1.385 56.163 54.840 -0.104 0.000 0.747 241 L CB -0.692 41.311 42.059 -0.093 0.000 0.896 241 L HN 0.361 nan 8.230 nan 0.000 0.432 242 N N 0.477 119.182 118.700 0.009 0.000 2.084 242 N HA -0.207 4.533 4.740 0.000 0.000 0.190 242 N C 1.734 177.256 175.510 0.021 0.000 1.030 242 N CA 1.547 54.620 53.050 0.038 0.000 0.849 242 N CB 0.008 38.525 38.487 0.049 0.000 1.012 242 N HN 0.275 nan 8.380 nan 0.000 0.423 243 E N -0.363 119.840 120.200 0.005 0.000 2.204 243 E HA -0.134 4.216 4.350 0.000 0.000 0.195 243 E C 1.261 177.864 176.600 0.006 0.000 0.990 243 E CA 0.743 57.145 56.400 0.004 0.000 0.821 243 E CB -0.040 29.659 29.700 -0.002 0.000 0.750 243 E HN 0.577 nan 8.360 nan 0.000 0.477 244 Q N -0.670 119.131 119.800 0.002 0.000 2.365 244 Q HA 0.088 4.428 4.340 0.000 0.000 0.203 244 Q C 0.925 176.937 176.000 0.021 0.000 0.929 244 Q CA 0.393 56.203 55.803 0.011 0.000 0.948 244 Q CB 0.906 29.650 28.738 0.011 0.000 1.043 244 Q HN 0.391 nan 8.270 nan 0.000 0.505 245 G N 1.212 110.027 108.800 0.025 0.000 2.184 245 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 245 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 245 G C 0.655 175.583 174.900 0.047 0.000 0.975 245 G CA 0.371 45.493 45.100 0.037 0.000 0.642 245 G HN 0.418 nan 8.290 nan 0.000 0.536 246 L N 0.380 121.625 121.223 0.038 0.000 2.017 246 L HA 0.073 4.413 4.340 0.000 0.000 0.208 246 L C 2.815 179.717 176.870 0.053 0.000 1.073 246 L CA 2.592 57.454 54.840 0.036 0.000 0.745 246 L CB -0.887 41.181 42.059 0.016 0.000 0.894 246 L HN 0.485 nan 8.230 nan 0.000 0.432 247 L N -0.333 120.935 121.223 0.075 0.000 2.079 247 L HA -0.246 4.094 4.340 0.000 0.000 0.210 247 L C 2.333 179.326 176.870 0.205 0.000 1.081 247 L CA 1.406 56.338 54.840 0.153 0.000 0.752 247 L CB -0.738 41.444 42.059 0.205 0.000 0.896 247 L HN 0.289 nan 8.230 nan 0.000 0.433 248 D N 0.061 120.548 120.400 0.146 0.000 2.144 248 D HA -0.179 4.461 4.640 0.000 0.000 0.200 248 D C 2.100 178.500 176.300 0.168 0.000 0.978 248 D CA 1.034 55.122 54.000 0.147 0.000 0.833 248 D CB 0.036 40.894 40.800 0.097 0.000 0.961 248 D HN 0.294 nan 8.370 nan 0.000 0.470 249 K N 0.951 121.430 120.400 0.131 0.000 2.026 249 K HA -0.091 4.229 4.320 0.000 0.000 0.208 249 K C 2.287 178.984 176.600 0.161 0.000 1.048 249 K CA 0.707 57.066 56.287 0.120 0.000 0.929 249 K CB -0.112 32.433 32.500 0.076 0.000 0.713 249 K HN 0.076 nan 8.250 nan 0.000 0.439 250 L N 0.913 122.244 121.223 0.180 0.000 2.083 250 L HA -0.165 4.175 4.340 0.000 0.000 0.209 250 L C 2.767 179.977 176.870 0.567 0.000 1.083 250 L CA 0.919 55.925 54.840 0.278 0.000 0.752 250 L CB -0.485 41.558 42.059 -0.028 0.000 0.899 250 L HN 0.194 nan 8.230 nan 0.000 0.433 251 K N 0.654 121.361 120.400 0.513 0.000 2.026 251 K HA -0.148 4.172 4.320 0.000 0.000 0.208 251 K C 1.836 178.639 176.600 0.338 0.000 1.048 251 K CA 1.456 57.971 56.287 0.380 0.000 0.929 251 K CB -0.302 32.270 32.500 0.120 0.000 0.713 251 K HN 0.329 nan 8.250 nan 0.000 0.439 252 N N 1.268 120.176 118.700 0.346 0.000 2.166 252 N HA -0.177 4.563 4.740 0.000 0.000 0.186 252 N C 1.771 177.424 175.510 0.238 0.000 1.019 252 N CA 0.972 54.274 53.050 0.421 0.000 0.856 252 N CB -0.196 38.499 38.487 0.347 0.000 0.993 252 N HN 0.322 nan 8.380 nan 0.000 0.426 253 K N 0.013 120.498 120.400 0.141 0.000 2.032 253 K HA -0.136 4.184 4.320 0.000 0.000 0.209 253 K C 1.346 177.792 176.600 -0.256 0.000 1.048 253 K CA 1.319 57.535 56.287 -0.119 0.000 0.927 253 K CB -0.137 32.204 32.500 -0.264 0.000 0.712 253 K HN 0.190 nan 8.250 nan 0.000 0.441 254 W N -1.137 120.297 121.300 0.223 0.000 3.197 254 W HA 0.103 4.763 4.660 0.000 0.000 0.274 254 W C 1.723 178.223 176.519 -0.031 0.000 1.297 254 W CA -0.762 56.639 57.345 0.094 0.000 1.662 254 W CB 0.201 29.699 29.460 0.063 0.000 1.106 254 W HN 0.200 nan 8.180 nan 0.000 0.663 255 W N -1.961 119.306 121.300 -0.055 0.000 3.103 255 W HA -0.028 4.632 4.660 0.000 0.000 0.258 255 W C 1.655 178.003 176.519 -0.285 0.000 1.001 255 W CA 0.588 57.768 57.345 -0.274 0.000 1.940 255 W CB -0.931 28.009 29.460 -0.865 0.000 1.116 255 W HN -0.167 nan 8.180 nan 0.000 0.600 256 Y N 0.902 121.416 120.300 0.357 0.000 2.314 256 Y HA -0.052 4.498 4.550 0.000 0.000 0.294 256 Y C 1.938 177.902 175.900 0.105 0.000 1.119 256 Y CA 0.637 58.852 58.100 0.191 0.000 1.179 256 Y CB -1.253 37.302 38.460 0.157 0.000 1.025 256 Y HN -0.165 nan 8.280 nan 0.000 0.541 257 D N 0.143 120.658 120.400 0.192 0.000 2.350 257 D HA -0.079 4.561 4.640 0.000 0.000 0.216 257 D C 1.454 177.768 176.300 0.024 0.000 0.968 257 D CA 0.850 54.897 54.000 0.078 0.000 0.894 257 D CB -0.037 40.767 40.800 0.008 0.000 0.909 257 D HN 0.234 nan 8.370 nan 0.000 0.520 258 K N 0.361 120.780 120.400 0.033 0.000 2.374 258 K HA 0.158 4.478 4.320 0.000 0.000 0.196 258 K C 1.013 177.623 176.600 0.017 0.000 1.023 258 K CA -0.121 56.176 56.287 0.016 0.000 1.103 258 K CB 0.368 32.902 32.500 0.056 0.000 0.848 258 K HN -0.016 nan 8.250 nan 0.000 0.528 259 G N 1.862 110.690 108.800 0.047 0.000 2.224 259 G HA2 -0.107 3.853 3.960 0.000 0.000 0.239 259 G HA3 -0.107 3.853 3.960 0.000 0.000 0.239 259 G C 0.200 175.106 174.900 0.009 0.000 1.240 259 G CA -0.017 45.103 45.100 0.034 0.000 0.896 259 G HN 0.250 nan 8.290 nan 0.000 0.496 260 E N 0.777 120.966 120.200 -0.018 0.000 2.562 260 E HA 0.102 4.452 4.350 0.000 0.000 0.214 260 E C 0.485 177.080 176.600 -0.009 0.000 0.979 260 E CA -0.298 56.093 56.400 -0.015 0.000 1.002 260 E CB 0.568 30.249 29.700 -0.032 0.000 1.048 260 E HN 0.473 nan 8.360 nan 0.000 0.488 261 c N 0.000 118.598 118.600 -0.004 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.331 56.329 0.004 0.000 1.963 261 c CB 0.000 42.511 42.510 0.001 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568