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 3oh5_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.550 177.584 -0.057 0.000 1.274 2 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 2 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 3 V N 1.841 121.706 119.914 -0.081 0.000 3.548 3 V HA -0.180 3.939 4.120 -0.001 0.000 0.496 3 V C -0.070 175.967 176.094 -0.094 0.000 0.682 3 V CA 1.508 63.759 62.300 -0.080 0.000 2.033 3 V CB -0.886 30.912 31.823 -0.042 0.000 2.463 3 V HN 0.673 nan 8.190 nan 0.000 0.506 4 K N 4.683 124.999 120.400 -0.140 0.000 2.174 4 K HA 0.611 4.931 4.320 -0.001 0.000 0.275 4 K C -0.193 176.287 176.600 -0.199 0.000 1.015 4 K CA -0.884 55.279 56.287 -0.206 0.000 0.933 4 K CB 1.335 33.639 32.500 -0.328 0.000 1.025 4 K HN 0.472 nan 8.250 nan 0.000 0.463 5 K N 1.130 121.420 120.400 -0.184 0.000 2.132 5 K HA 0.475 4.794 4.320 -0.001 0.000 0.241 5 K C -0.760 175.686 176.600 -0.256 0.000 1.000 5 K CA -0.403 55.837 56.287 -0.078 0.000 0.911 5 K CB 0.532 33.037 32.500 0.007 0.000 1.093 5 K HN 0.265 nan 8.250 nan 0.000 0.460 6 F N 0.709 120.661 119.950 0.004 0.000 2.495 6 F HA 0.406 4.933 4.527 -0.001 0.000 0.327 6 F C 0.487 176.278 175.800 -0.015 0.000 1.103 6 F CA -1.011 56.998 58.000 0.016 0.000 0.949 6 F CB 1.489 40.471 39.000 -0.030 0.000 1.142 6 F HN 0.135 nan 8.300 nan 0.000 0.457 7 K N 3.336 123.864 120.400 0.213 0.000 2.494 7 K HA 0.050 4.370 4.320 -0.001 0.000 0.273 7 K C -2.214 174.427 176.600 0.068 0.000 0.970 7 K CA -1.016 55.364 56.287 0.155 0.000 0.963 7 K CB 0.250 32.886 32.500 0.226 0.000 0.913 7 K HN 0.242 nan 8.250 nan 0.000 0.502 8 P HA 0.065 nan 4.420 nan 0.000 0.219 8 P C -0.833 176.407 177.300 -0.099 0.000 1.847 8 P CA -0.165 62.838 63.100 -0.162 0.000 1.059 8 P CB -0.391 31.205 31.700 -0.173 0.000 1.900 9 Y N 0.260 120.553 120.300 -0.012 0.000 2.466 9 Y HA 0.302 4.852 4.550 -0.000 0.000 0.272 9 Y C 0.702 176.588 175.900 -0.024 0.000 1.169 9 Y CA -0.381 57.713 58.100 -0.010 0.000 1.285 9 Y CB -0.313 38.154 38.460 0.012 0.000 1.078 9 Y HN 0.145 nan 8.280 nan 0.000 0.523 10 T N -2.050 112.330 114.554 -0.290 0.000 2.883 10 T HA 0.461 4.811 4.350 -0.001 0.000 0.296 10 T C -2.422 172.152 174.700 -0.210 0.000 1.117 10 T CA -2.213 59.785 62.100 -0.171 0.000 1.006 10 T CB 2.403 71.161 68.868 -0.183 0.000 1.191 10 T HN -0.203 nan 8.240 nan 0.000 0.508 11 P HA -0.126 nan 4.420 nan 0.000 0.209 11 P C 1.643 178.829 177.300 -0.190 0.000 1.053 11 P CA 2.209 65.214 63.100 -0.159 0.000 0.855 11 P CB -0.705 30.941 31.700 -0.090 0.000 0.566 12 S N 0.010 115.636 115.700 -0.123 0.000 2.736 12 S HA -0.320 4.149 4.470 -0.001 0.000 0.347 12 S C 1.621 176.117 174.600 -0.173 0.000 1.380 12 S CA 2.255 60.387 58.200 -0.114 0.000 1.092 12 S CB -1.851 61.278 63.200 -0.117 0.000 1.167 12 S HN 0.344 nan 8.310 nan 0.000 0.444 13 R N 2.222 122.558 120.500 -0.273 0.000 4.263 13 R HA 0.258 4.598 4.340 -0.001 0.000 0.248 13 R C 1.131 177.233 176.300 -0.329 0.000 1.796 13 R CA 0.244 56.115 56.100 -0.382 0.000 1.518 13 R CB -0.078 29.865 30.300 -0.594 0.000 1.342 13 R HN 0.748 nan 8.270 nan 0.000 0.706 14 R N -2.706 117.621 120.500 -0.288 0.000 2.539 14 R HA 0.188 4.528 4.340 -0.001 0.000 0.342 14 R C 0.175 176.221 176.300 -0.423 0.000 0.941 14 R CA 0.060 55.938 56.100 -0.369 0.000 1.146 14 R CB -0.106 29.874 30.300 -0.533 0.000 1.541 14 R HN 0.178 nan 8.270 nan 0.000 0.525 15 F N 0.117 120.049 119.950 -0.029 0.000 2.747 15 F HA 0.398 4.924 4.527 -0.001 0.000 0.305 15 F C 0.968 176.773 175.800 0.009 0.000 1.065 15 F CA -0.985 57.008 58.000 -0.012 0.000 1.230 15 F CB 0.696 39.676 39.000 -0.034 0.000 1.027 15 F HN -0.058 nan 8.300 nan 0.000 0.607 16 M N 2.678 122.376 119.600 0.164 0.000 2.252 16 M HA 0.155 4.635 4.480 -0.001 0.000 0.348 16 M C -0.080 176.373 176.300 0.255 0.000 1.334 16 M CA 0.623 55.989 55.300 0.110 0.000 1.071 16 M CB 0.611 33.177 32.600 -0.056 0.000 1.763 16 M HN 0.134 nan 8.290 nan 0.000 0.452 17 T N 2.841 117.527 114.554 0.219 0.000 2.887 17 T HA 0.672 5.022 4.350 -0.001 0.000 0.288 17 T C -0.963 173.877 174.700 0.235 0.000 1.021 17 T CA -0.896 61.345 62.100 0.235 0.000 1.000 17 T CB 1.891 70.819 68.868 0.100 0.000 1.034 17 T HN 0.662 nan 8.240 nan 0.000 0.467 18 V N 1.989 122.029 119.914 0.210 0.000 2.769 18 V HA 0.810 4.930 4.120 -0.001 0.000 0.312 18 V C 0.438 176.495 176.094 -0.063 0.000 1.061 18 V CA -0.713 61.680 62.300 0.156 0.000 0.931 18 V CB 1.403 33.406 31.823 0.299 0.000 1.010 18 V HN 1.462 nan 8.190 nan 0.000 0.433 19 A N 4.146 126.883 122.820 -0.137 0.000 2.531 19 A HA 0.362 4.681 4.320 -0.001 0.000 0.236 19 A C 0.004 177.151 177.584 -0.729 0.000 1.062 19 A CA 0.570 52.404 52.037 -0.338 0.000 0.760 19 A CB -0.219 18.638 19.000 -0.238 0.000 0.995 19 A HN 1.132 nan 8.150 nan 0.000 0.501 20 D N 0.039 120.136 120.400 -0.505 0.000 2.198 20 D HA 0.433 5.072 4.640 -0.001 0.000 0.245 20 D C -0.708 175.338 176.300 -0.425 0.000 1.079 20 D CA -0.423 53.305 54.000 -0.453 0.000 0.854 20 D CB 0.396 41.078 40.800 -0.197 0.000 1.148 20 D HN 0.312 nan 8.370 nan 0.000 0.456 21 F N 2.135 122.117 119.950 0.052 0.000 2.980 21 F HA 0.139 4.666 4.527 -0.001 0.000 0.299 21 F C 2.043 177.868 175.800 0.042 0.000 1.211 21 F CA -0.526 57.512 58.000 0.064 0.000 1.328 21 F CB -0.119 38.925 39.000 0.073 0.000 1.154 21 F HN 0.476 nan 8.300 nan 0.000 0.528 22 S N -0.633 115.132 115.700 0.108 0.000 2.359 22 S HA -0.199 4.270 4.470 -0.001 0.000 0.223 22 S C 0.991 175.639 174.600 0.080 0.000 1.039 22 S CA 1.188 59.431 58.200 0.071 0.000 1.042 22 S CB -0.215 63.002 63.200 0.028 0.000 0.915 22 S HN 0.417 nan 8.310 nan 0.000 0.439 23 E N 1.114 121.365 120.200 0.085 0.000 2.360 23 E HA 0.367 4.717 4.350 -0.001 0.000 0.253 23 E C -1.007 175.644 176.600 0.084 0.000 1.189 23 E CA -0.093 56.347 56.400 0.066 0.000 1.252 23 E CB 0.362 30.089 29.700 0.046 0.000 1.408 23 E HN 0.378 nan 8.360 nan 0.000 0.464 24 I N 2.205 122.832 120.570 0.095 0.000 2.583 24 I HA 0.024 4.193 4.170 -0.001 0.000 0.276 24 I C 0.107 176.258 176.117 0.056 0.000 1.089 24 I CA -0.197 61.161 61.300 0.097 0.000 1.103 24 I CB 1.557 39.652 38.000 0.159 0.000 1.209 24 I HN 0.025 nan 8.210 nan 0.000 0.484 25 T N 6.490 121.064 114.554 0.033 0.000 2.709 25 T HA -0.092 4.257 4.350 -0.001 0.000 0.269 25 T C 0.724 175.429 174.700 0.009 0.000 1.008 25 T CA 0.113 62.220 62.100 0.011 0.000 1.194 25 T CB -0.228 68.634 68.868 -0.010 0.000 0.986 25 T HN 0.447 nan 8.240 nan 0.000 0.508 26 K N 4.528 124.933 120.400 0.008 0.000 1.795 26 K HA -0.006 4.313 4.320 -0.001 0.000 0.218 26 K C 0.943 177.541 176.600 -0.002 0.000 1.170 26 K CA 0.471 56.761 56.287 0.004 0.000 1.405 26 K CB -0.695 31.807 32.500 0.003 0.000 0.908 26 K HN 0.561 nan 8.250 nan 0.000 0.319 27 T N -0.087 114.464 114.554 -0.004 0.000 3.425 27 T HA 0.080 4.429 4.350 -0.001 0.000 0.225 27 T C -0.019 174.674 174.700 -0.012 0.000 0.992 27 T CA 0.511 62.609 62.100 -0.003 0.000 1.174 27 T CB 0.264 69.135 68.868 0.006 0.000 1.240 27 T HN 0.707 nan 8.240 nan 0.000 0.350 28 E N 0.077 120.263 120.200 -0.023 0.000 3.805 28 E HA -0.116 4.233 4.350 -0.001 0.000 0.198 28 E C -2.292 174.287 176.600 -0.035 0.000 1.127 28 E CA 0.792 57.160 56.400 -0.054 0.000 2.277 28 E CB -2.087 27.576 29.700 -0.062 0.000 1.763 28 E HN 0.483 nan 8.360 nan 0.000 0.404 29 P HA 0.196 nan 4.420 nan 0.000 0.278 29 P C -0.505 176.816 177.300 0.035 0.000 1.258 29 P CA 0.053 63.151 63.100 -0.003 0.000 0.811 29 P CB 0.641 32.339 31.700 -0.004 0.000 1.063 30 E N 0.388 120.615 120.200 0.044 0.000 2.385 30 E HA 0.164 4.513 4.350 -0.001 0.000 0.254 30 E C -0.112 176.562 176.600 0.124 0.000 1.228 30 E CA -0.556 55.905 56.400 0.102 0.000 0.956 30 E CB 0.232 29.963 29.700 0.051 0.000 1.116 30 E HN 0.250 nan 8.360 nan 0.000 0.507 31 K N 1.005 121.534 120.400 0.215 0.000 2.142 31 K HA 0.048 4.368 4.320 -0.001 0.000 0.250 31 K C -0.347 176.320 176.600 0.112 0.000 1.148 31 K CA -0.008 56.358 56.287 0.132 0.000 1.040 31 K CB -0.469 32.075 32.500 0.073 0.000 1.569 31 K HN 0.409 nan 8.250 nan 0.000 0.361 32 S N 4.307 120.049 115.700 0.071 0.000 2.702 32 S HA 0.017 4.487 4.470 -0.001 0.000 0.314 32 S C 0.604 175.236 174.600 0.052 0.000 1.244 32 S CA 0.721 58.953 58.200 0.054 0.000 1.058 32 S CB -0.238 62.984 63.200 0.036 0.000 0.783 32 S HN 0.701 nan 8.310 nan 0.000 0.503 33 L N 2.552 123.807 121.223 0.054 0.000 7.635 33 L HA -0.155 4.185 4.340 -0.001 0.000 0.053 33 L C 0.198 177.107 176.870 0.065 0.000 2.167 33 L CA 0.504 55.372 54.840 0.047 0.000 1.164 33 L CB -1.133 40.946 42.059 0.033 0.000 3.138 33 L HN 0.594 nan 8.230 nan 0.000 1.258 34 V N 4.396 124.350 119.914 0.067 0.000 2.519 34 V HA 0.099 4.219 4.120 -0.001 0.000 0.258 34 V C 0.298 176.501 176.094 0.182 0.000 0.989 34 V CA 1.387 63.745 62.300 0.097 0.000 1.170 34 V CB -1.702 30.156 31.823 0.059 0.000 1.066 34 V HN 0.556 nan 8.190 nan 0.000 0.469 35 K N 4.415 124.888 120.400 0.122 0.000 1.857 35 K HA -0.138 4.181 4.320 -0.001 0.000 0.673 35 K C -2.703 173.946 176.600 0.081 0.000 2.567 35 K CA 0.264 56.593 56.287 0.071 0.000 1.857 35 K CB -1.203 31.282 32.500 -0.025 0.000 2.792 35 K HN 0.516 nan 8.250 nan 0.000 0.151 36 P HA 0.424 nan 4.420 nan 0.000 0.301 36 P C -0.493 176.870 177.300 0.104 0.000 1.309 36 P CA -0.625 62.504 63.100 0.047 0.000 0.782 36 P CB 0.691 32.409 31.700 0.030 0.000 1.282 37 L N -1.695 119.632 121.223 0.172 0.000 2.286 37 L HA 0.536 4.876 4.340 -0.001 0.000 0.265 37 L C 0.778 177.719 176.870 0.118 0.000 1.012 37 L CA -1.396 53.523 54.840 0.132 0.000 0.818 37 L CB 0.805 42.943 42.059 0.132 0.000 1.337 37 L HN 0.313 nan 8.230 nan 0.000 0.438 38 K N 1.970 122.415 120.400 0.074 0.000 2.491 38 K HA -0.037 4.282 4.320 -0.001 0.000 0.279 38 K C -0.395 176.244 176.600 0.064 0.000 1.026 38 K CA 0.230 56.554 56.287 0.062 0.000 1.070 38 K CB 0.466 32.989 32.500 0.039 0.000 0.887 38 K HN 0.525 nan 8.250 nan 0.000 0.481 39 K N 3.203 123.652 120.400 0.080 0.000 2.240 39 K HA 0.129 4.449 4.320 -0.001 0.000 0.271 39 K C -1.055 175.564 176.600 0.031 0.000 1.018 39 K CA -0.459 55.860 56.287 0.053 0.000 0.874 39 K CB 1.276 33.848 32.500 0.119 0.000 1.098 39 K HN 0.377 nan 8.250 nan 0.000 0.458 40 T N 3.557 118.110 114.554 -0.001 0.000 2.855 40 T HA 0.172 4.521 4.350 -0.001 0.000 0.290 40 T C 0.323 175.032 174.700 0.015 0.000 0.941 40 T CA -0.382 61.722 62.100 0.006 0.000 1.030 40 T CB 0.538 69.402 68.868 -0.007 0.000 0.935 40 T HN 0.755 nan 8.240 nan 0.000 0.564 41 G N 1.949 110.769 108.800 0.034 0.000 2.305 41 G HA2 0.457 4.416 3.960 -0.001 0.000 0.243 41 G HA3 0.457 4.416 3.960 -0.001 0.000 0.243 41 G C 0.280 175.198 174.900 0.031 0.000 1.288 41 G CA -0.497 44.629 45.100 0.043 0.000 0.901 41 G HN 0.906 nan 8.290 nan 0.000 0.516 42 G N 2.352 111.170 108.800 0.029 0.000 2.029 42 G HA2 0.416 4.376 3.960 -0.001 0.000 0.293 42 G HA3 0.416 4.376 3.960 -0.001 0.000 0.293 42 G C 0.467 175.382 174.900 0.024 0.000 1.362 42 G CA -0.455 44.658 45.100 0.022 0.000 1.226 42 G HN 0.835 nan 8.290 nan 0.000 0.599 43 R N 1.204 121.720 120.500 0.028 0.000 2.193 43 R HA 0.093 4.432 4.340 -0.001 0.000 0.213 43 R C 0.856 177.166 176.300 0.017 0.000 1.055 43 R CA 1.226 57.345 56.100 0.030 0.000 0.995 43 R CB -0.130 30.193 30.300 0.039 0.000 0.893 43 R HN 0.474 nan 8.270 nan 0.000 0.459 44 N N 0.009 118.715 118.700 0.010 0.000 3.002 44 N HA 0.140 4.879 4.740 -0.001 0.000 0.331 44 N C -0.730 174.780 175.510 -0.000 0.000 1.384 44 N CA -0.737 52.314 53.050 0.001 0.000 0.780 44 N CB 0.086 38.572 38.487 -0.002 0.000 1.492 44 N HN 0.157 nan 8.380 nan 0.000 0.608 45 N N -0.840 117.857 118.700 -0.005 0.000 2.669 45 N HA 0.084 4.824 4.740 -0.001 0.000 0.306 45 N C -0.828 174.679 175.510 -0.006 0.000 1.352 45 N CA -0.168 52.878 53.050 -0.007 0.000 0.886 45 N CB -0.732 37.748 38.487 -0.012 0.000 1.107 45 N HN 0.592 nan 8.380 nan 0.000 0.534 46 Q N -0.398 119.397 119.800 -0.007 0.000 2.359 46 Q HA 0.474 4.814 4.340 -0.001 0.000 0.249 46 Q C 0.682 176.680 176.000 -0.005 0.000 1.181 46 Q CA 0.260 56.060 55.803 -0.005 0.000 0.897 46 Q CB -0.096 28.638 28.738 -0.006 0.000 1.424 46 Q HN 0.894 nan 8.270 nan 0.000 0.478 47 G N 1.922 110.721 108.800 -0.002 0.000 3.355 47 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.247 47 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.247 47 G C -0.515 174.385 174.900 -0.001 0.000 1.818 47 G CA -0.765 44.334 45.100 -0.001 0.000 1.309 47 G HN 0.440 nan 8.290 nan 0.000 0.546 48 R N 1.003 121.502 120.500 -0.003 0.000 2.598 48 R HA 0.627 4.967 4.340 -0.001 0.000 0.279 48 R C 0.382 176.678 176.300 -0.005 0.000 0.984 48 R CA -0.890 55.209 56.100 -0.002 0.000 0.999 48 R CB 1.636 31.936 30.300 -0.000 0.000 1.114 48 R HN 0.760 nan 8.270 nan 0.000 0.493 49 I N 1.974 122.539 120.570 -0.008 0.000 2.618 49 I HA -0.022 4.147 4.170 -0.001 0.000 0.284 49 I C 0.430 176.540 176.117 -0.012 0.000 1.146 49 I CA 0.897 62.188 61.300 -0.015 0.000 1.425 49 I CB 0.843 38.823 38.000 -0.034 0.000 1.383 49 I HN 0.799 nan 8.210 nan 0.000 0.562 50 T N 3.670 118.216 114.554 -0.014 0.000 3.111 50 T HA 0.355 4.705 4.350 -0.001 0.000 0.284 50 T C -0.038 174.655 174.700 -0.011 0.000 0.983 50 T CA -0.257 61.833 62.100 -0.017 0.000 0.900 50 T CB -0.284 68.565 68.868 -0.031 0.000 1.132 50 T HN 0.348 nan 8.240 nan 0.000 0.531 51 V N 2.385 122.294 119.914 -0.009 0.000 2.532 51 V HA 0.467 4.587 4.120 -0.001 0.000 0.294 51 V C -0.311 175.743 176.094 -0.066 0.000 1.036 51 V CA -1.232 61.070 62.300 0.004 0.000 0.876 51 V CB 1.571 33.415 31.823 0.035 0.000 1.012 51 V HN 0.338 nan 8.190 nan 0.000 0.432 52 R N 3.590 123.971 120.500 -0.198 0.000 2.784 52 R HA 0.396 4.735 4.340 -0.001 0.000 0.266 52 R C 0.216 176.282 176.300 -0.389 0.000 1.044 52 R CA -0.112 55.611 56.100 -0.628 0.000 1.151 52 R CB -0.020 29.385 30.300 -1.491 0.000 1.037 52 R HN 0.595 nan 8.270 nan 0.000 0.478 53 F N -2.437 117.516 119.950 0.005 0.000 2.840 53 F HA -0.254 4.273 4.527 -0.001 0.000 0.310 53 F C 0.003 175.833 175.800 0.049 0.000 0.688 53 F CA 0.423 58.431 58.000 0.014 0.000 1.286 53 F CB -1.466 37.536 39.000 0.003 0.000 1.612 53 F HN 0.456 nan 8.300 nan 0.000 0.335 54 R N 0.883 121.477 120.500 0.156 0.000 2.573 54 R HA 0.882 5.221 4.340 -0.001 0.000 0.272 54 R C 0.691 177.054 176.300 0.104 0.000 1.009 54 R CA -0.119 56.059 56.100 0.130 0.000 1.059 54 R CB 1.264 31.622 30.300 0.098 0.000 1.112 54 R HN 0.487 nan 8.270 nan 0.000 0.517 55 G N -1.117 107.744 108.800 0.102 0.000 2.321 55 G HA2 0.390 4.350 3.960 -0.001 0.000 0.339 55 G HA3 0.390 4.350 3.960 -0.001 0.000 0.339 55 G C -0.172 174.787 174.900 0.097 0.000 1.518 55 G CA 0.269 45.422 45.100 0.088 0.000 0.994 55 G HN 0.826 nan 8.290 nan 0.000 0.668 56 G N -0.683 108.168 108.800 0.086 0.000 2.692 56 G HA2 0.452 4.411 3.960 -0.001 0.000 0.248 56 G HA3 0.452 4.411 3.960 -0.001 0.000 0.248 56 G C 1.514 176.486 174.900 0.121 0.000 1.340 56 G CA 1.469 46.624 45.100 0.092 0.000 0.896 56 G HN 3.194 nan 8.290 nan 0.000 0.570 57 G N -2.261 106.626 108.800 0.146 0.000 2.777 57 G HA2 0.282 4.241 3.960 -0.001 0.000 0.686 57 G HA3 0.282 4.241 3.960 -0.001 0.000 0.686 57 G C -0.113 174.897 174.900 0.183 0.000 1.177 57 G CA 0.716 45.936 45.100 0.199 0.000 0.775 57 G HN 2.176 nan 8.290 nan 0.000 0.613 58 H N 0.766 119.898 119.070 0.103 0.000 3.092 58 H HA 0.248 4.803 4.556 -0.001 0.000 0.332 58 H C 1.285 176.644 175.328 0.051 0.000 1.029 58 H CA 1.052 57.127 56.048 0.045 0.000 1.376 58 H CB 0.500 30.277 29.762 0.025 0.000 1.329 58 H HN 0.804 nan 8.280 nan 0.000 0.598 59 K N 2.656 123.215 120.400 0.265 0.000 2.397 59 K HA 0.054 4.374 4.320 -0.001 0.000 0.265 59 K C -0.487 176.299 176.600 0.310 0.000 0.982 59 K CA 0.136 56.571 56.287 0.248 0.000 0.931 59 K CB 0.522 33.114 32.500 0.153 0.000 0.943 59 K HN 0.700 nan 8.250 nan 0.000 0.501 60 R N 4.146 124.746 120.500 0.168 0.000 2.542 60 R HA 0.203 4.543 4.340 -0.001 0.000 0.284 60 R C -1.567 174.795 176.300 0.103 0.000 1.167 60 R CA -0.746 55.425 56.100 0.118 0.000 1.000 60 R CB 0.513 30.887 30.300 0.123 0.000 1.229 60 R HN 0.452 nan 8.270 nan 0.000 0.416 61 L N 4.113 125.381 121.223 0.074 0.000 2.417 61 L HA 0.253 4.593 4.340 -0.001 0.000 0.268 61 L C -0.390 176.531 176.870 0.085 0.000 1.158 61 L CA 0.022 54.907 54.840 0.074 0.000 0.819 61 L CB 0.493 42.575 42.059 0.038 0.000 1.112 61 L HN 0.597 nan 8.230 nan 0.000 0.458 62 Y N 3.587 123.882 120.300 -0.008 0.000 2.335 62 Y HA 0.398 4.948 4.550 -0.000 0.000 0.339 62 Y C 0.095 175.961 175.900 -0.056 0.000 0.987 62 Y CA -0.657 57.428 58.100 -0.025 0.000 1.140 62 Y CB 0.621 39.077 38.460 -0.007 0.000 1.173 62 Y HN 0.530 nan 8.280 nan 0.000 0.486 63 R N 7.277 127.191 120.500 -0.977 0.000 2.202 63 R HA 0.293 4.633 4.340 -0.001 0.000 0.334 63 R C -0.489 175.139 176.300 -1.120 0.000 1.036 63 R CA -0.544 55.040 56.100 -0.859 0.000 0.878 63 R CB 0.802 30.636 30.300 -0.777 0.000 1.067 63 R HN 0.794 nan 8.270 nan 0.000 0.457 64 I N 6.293 126.576 120.570 -0.479 0.000 2.311 64 I HA 0.088 4.257 4.170 -0.001 0.000 0.297 64 I C 0.084 176.140 176.117 -0.102 0.000 1.131 64 I CA -0.472 60.779 61.300 -0.081 0.000 1.289 64 I CB -0.031 38.065 38.000 0.159 0.000 1.446 64 I HN 0.540 nan 8.210 nan 0.000 0.524 65 I N 5.285 125.738 120.570 -0.195 0.000 2.797 65 I HA 0.473 4.643 4.170 -0.001 0.000 0.310 65 I C -0.687 175.228 176.117 -0.338 0.000 0.990 65 I CA -0.408 60.720 61.300 -0.287 0.000 1.228 65 I CB 1.395 39.099 38.000 -0.493 0.000 1.406 65 I HN 0.490 nan 8.210 nan 0.000 0.534 66 D N 3.059 123.254 120.400 -0.342 0.000 2.317 66 D HA 0.331 4.971 4.640 -0.001 0.000 0.234 66 D C -0.423 175.671 176.300 -0.344 0.000 1.112 66 D CA -0.173 53.668 54.000 -0.265 0.000 0.840 66 D CB 0.279 40.994 40.800 -0.142 0.000 1.078 66 D HN 0.490 nan 8.370 nan 0.000 0.486 67 F N 2.076 121.984 119.950 -0.070 0.000 2.728 67 F HA 0.143 4.670 4.527 -0.000 0.000 0.314 67 F C 0.749 176.472 175.800 -0.128 0.000 1.094 67 F CA -0.486 57.485 58.000 -0.048 0.000 1.217 67 F CB 0.645 39.644 39.000 -0.002 0.000 1.056 67 F HN 0.210 nan 8.300 nan 0.000 0.577 68 K N 0.697 120.990 120.400 -0.178 0.000 2.449 68 K HA 0.442 4.762 4.320 -0.001 0.000 0.257 68 K C 0.169 176.270 176.600 -0.831 0.000 0.989 68 K CA -0.648 55.207 56.287 -0.720 0.000 0.916 68 K CB 1.734 33.475 32.500 -1.265 0.000 1.136 68 K HN 0.025 nan 8.250 nan 0.000 0.439 69 R N 1.478 121.648 120.500 -0.551 0.000 2.290 69 R HA 0.027 4.367 4.340 -0.001 0.000 0.197 69 R C 0.824 176.879 176.300 -0.408 0.000 0.913 69 R CA 0.293 56.182 56.100 -0.352 0.000 1.040 69 R CB 0.111 30.376 30.300 -0.058 0.000 0.992 69 R HN 0.856 nan 8.270 nan 0.000 0.500 70 W N 1.002 122.008 121.300 -0.490 0.000 2.721 70 W HA 0.007 4.667 4.660 -0.000 0.000 0.245 70 W C 0.631 177.007 176.519 -0.239 0.000 1.276 70 W CA -0.186 56.844 57.345 -0.526 0.000 1.342 70 W CB -0.345 28.692 29.460 -0.704 0.000 1.135 70 W HN -0.122 nan 8.180 nan 0.000 0.654 71 D N 1.887 121.894 120.400 -0.656 0.000 2.137 71 D HA -0.203 4.436 4.640 -0.001 0.000 0.189 71 D C 0.874 177.073 176.300 -0.168 0.000 0.998 71 D CA 1.930 55.713 54.000 -0.363 0.000 0.839 71 D CB -0.252 40.292 40.800 -0.427 0.000 0.962 71 D HN 0.213 nan 8.370 nan 0.000 0.446 72 K N 0.765 121.037 120.400 -0.213 0.000 2.778 72 K HA 0.213 4.532 4.320 -0.001 0.000 0.238 72 K C -0.476 176.093 176.600 -0.053 0.000 1.233 72 K CA -0.280 55.893 56.287 -0.189 0.000 1.195 72 K CB 1.012 33.248 32.500 -0.441 0.000 1.743 72 K HN 0.037 nan 8.250 nan 0.000 0.418 73 V N -1.388 118.534 119.914 0.014 0.000 2.872 73 V HA 0.188 4.308 4.120 -0.001 0.000 0.307 73 V C 1.527 177.661 176.094 0.067 0.000 1.072 73 V CA 0.335 62.684 62.300 0.081 0.000 1.148 73 V CB 0.407 32.300 31.823 0.116 0.000 0.954 73 V HN 0.850 nan 8.190 nan 0.000 0.490 74 G N 2.774 111.626 108.800 0.087 0.000 2.382 74 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.259 74 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.259 74 G C 0.187 175.131 174.900 0.074 0.000 1.009 74 G CA 0.571 45.712 45.100 0.068 0.000 0.625 74 G HN 0.887 nan 8.290 nan 0.000 0.541 75 I N 3.991 124.611 120.570 0.082 0.000 2.294 75 I HA 0.226 4.395 4.170 -0.001 0.000 0.295 75 I C -1.401 174.853 176.117 0.228 0.000 1.098 75 I CA -1.795 59.573 61.300 0.114 0.000 1.277 75 I CB 0.687 38.718 38.000 0.052 0.000 1.434 75 I HN 0.038 nan 8.210 nan 0.000 0.498 76 P HA 0.340 nan 4.420 nan 0.000 0.274 76 P C -0.864 176.496 177.300 0.100 0.000 1.256 76 P CA -0.315 62.863 63.100 0.130 0.000 0.795 76 P CB 1.510 33.246 31.700 0.061 0.000 1.038 77 A N 0.246 122.988 122.820 -0.130 0.000 2.520 77 A HA 0.486 4.806 4.320 -0.001 0.000 0.298 77 A C -0.562 176.881 177.584 -0.234 0.000 1.051 77 A CA -0.842 50.983 52.037 -0.353 0.000 0.690 77 A CB 1.237 19.512 19.000 -1.209 0.000 1.281 77 A HN 0.532 nan 8.150 nan 0.000 0.402 78 K N 1.596 121.903 120.400 -0.154 0.000 2.270 78 K HA 0.460 4.779 4.320 -0.001 0.000 0.276 78 K C -0.837 175.662 176.600 -0.168 0.000 1.023 78 K CA -0.304 55.918 56.287 -0.109 0.000 0.955 78 K CB 0.847 33.321 32.500 -0.043 0.000 0.975 78 K HN 0.406 nan 8.250 nan 0.000 0.471 79 V N 5.186 125.009 119.914 -0.151 0.000 2.370 79 V HA 0.047 4.166 4.120 -0.001 0.000 0.257 79 V C 1.104 177.069 176.094 -0.215 0.000 1.064 79 V CA 0.289 62.482 62.300 -0.180 0.000 0.975 79 V CB 0.184 31.936 31.823 -0.119 0.000 1.067 79 V HN 0.993 nan 8.190 nan 0.000 0.485 80 A N 4.525 127.121 122.820 -0.375 0.000 2.014 80 A HA 0.547 4.867 4.320 -0.001 0.000 0.218 80 A C 1.084 178.479 177.584 -0.314 0.000 1.163 80 A CA 1.274 53.000 52.037 -0.518 0.000 0.652 80 A CB 0.048 18.201 19.000 -1.411 0.000 0.808 80 A HN 1.351 nan 8.150 nan 0.000 0.449 81 A N -2.122 120.553 122.820 -0.241 0.000 2.489 81 A HA 0.580 4.900 4.320 -0.001 0.000 0.293 81 A C -1.494 176.042 177.584 -0.079 0.000 1.004 81 A CA -0.444 51.513 52.037 -0.133 0.000 0.626 81 A CB 0.082 19.010 19.000 -0.119 0.000 1.345 81 A HN 0.328 nan 8.150 nan 0.000 0.447 82 I N 1.181 121.737 120.570 -0.023 0.000 2.439 82 I HA 0.396 4.566 4.170 -0.001 0.000 0.285 82 I C -0.409 175.737 176.117 0.049 0.000 1.021 82 I CA -0.012 61.298 61.300 0.016 0.000 1.091 82 I CB 1.785 39.793 38.000 0.012 0.000 1.242 82 I HN 0.790 nan 8.210 nan 0.000 0.439 83 E N 4.495 124.743 120.200 0.081 0.000 2.299 83 E HA 0.291 4.641 4.350 -0.001 0.000 0.260 83 E C -1.478 175.167 176.600 0.075 0.000 0.944 83 E CA -0.898 55.557 56.400 0.093 0.000 0.815 83 E CB 2.533 32.318 29.700 0.143 0.000 1.252 83 E HN 0.410 nan 8.360 nan 0.000 0.418 84 Y N 1.668 121.929 120.300 -0.066 0.000 2.359 84 Y HA 0.115 4.665 4.550 -0.000 0.000 0.334 84 Y C -0.624 175.202 175.900 -0.124 0.000 1.058 84 Y CA 0.009 58.052 58.100 -0.095 0.000 1.244 84 Y CB 0.672 39.028 38.460 -0.173 0.000 1.187 84 Y HN 0.332 nan 8.280 nan 0.000 0.510 85 D N 8.917 129.048 120.400 -0.449 0.000 2.425 85 D HA 0.256 4.896 4.640 -0.001 0.000 0.240 85 D C -2.085 173.915 176.300 -0.501 0.000 1.080 85 D CA -2.625 51.152 54.000 -0.371 0.000 0.836 85 D CB 2.017 42.612 40.800 -0.341 0.000 1.125 85 D HN 0.358 nan 8.370 nan 0.000 0.525 86 P HA -0.003 nan 4.420 nan 0.000 0.234 86 P C 0.021 177.289 177.300 -0.053 0.000 1.167 86 P CA 0.363 63.417 63.100 -0.077 0.000 0.763 86 P CB 0.449 32.227 31.700 0.131 0.000 0.835 87 N N 0.560 119.211 118.700 -0.082 0.000 2.273 87 N HA 0.097 4.837 4.740 -0.001 0.000 0.231 87 N C 0.567 176.065 175.510 -0.019 0.000 1.134 87 N CA 0.025 53.077 53.050 0.004 0.000 0.856 87 N CB 0.929 39.467 38.487 0.085 0.000 1.068 87 N HN 0.429 nan 8.380 nan 0.000 0.510 88 R N -2.119 118.322 120.500 -0.097 0.000 2.741 88 R HA 0.294 4.634 4.340 -0.001 0.000 0.276 88 R C -0.020 176.167 176.300 -0.187 0.000 1.028 88 R CA -0.591 55.448 56.100 -0.102 0.000 0.865 88 R CB 0.111 30.366 30.300 -0.075 0.000 1.268 88 R HN -0.145 nan 8.270 nan 0.000 0.475 89 S N -0.124 115.427 115.700 -0.247 0.000 2.458 89 S HA 0.162 4.631 4.470 -0.001 0.000 0.223 89 S C 1.187 175.596 174.600 -0.317 0.000 1.019 89 S CA 0.233 58.146 58.200 -0.478 0.000 0.937 89 S CB -0.032 62.659 63.200 -0.849 0.000 0.788 89 S HN 0.750 nan 8.310 nan 0.000 0.511 90 A N 2.681 125.377 122.820 -0.208 0.000 2.386 90 A HA 0.460 4.780 4.320 -0.001 0.000 0.246 90 A C 0.543 178.041 177.584 -0.144 0.000 1.089 90 A CA -0.349 51.604 52.037 -0.141 0.000 0.790 90 A CB 0.271 19.214 19.000 -0.094 0.000 1.042 90 A HN 0.318 nan 8.150 nan 0.000 0.497 91 R N -0.329 120.113 120.500 -0.097 0.000 2.536 91 R HA 0.478 4.818 4.340 -0.001 0.000 0.279 91 R C -0.783 175.477 176.300 -0.068 0.000 1.001 91 R CA -0.581 55.470 56.100 -0.081 0.000 1.027 91 R CB 1.015 31.307 30.300 -0.013 0.000 1.096 91 R HN 0.678 nan 8.270 nan 0.000 0.502 92 I N -1.067 119.466 120.570 -0.061 0.000 2.577 92 I HA 0.630 4.800 4.170 -0.001 0.000 0.305 92 I C -0.111 176.053 176.117 0.078 0.000 0.986 92 I CA -1.292 60.000 61.300 -0.014 0.000 1.189 92 I CB 1.496 39.433 38.000 -0.104 0.000 1.355 92 I HN 0.558 nan 8.210 nan 0.000 0.476 93 A N 5.454 128.327 122.820 0.088 0.000 2.330 93 A HA 0.685 5.004 4.320 -0.001 0.000 0.327 93 A C -0.661 176.928 177.584 0.007 0.000 1.155 93 A CA -0.731 51.331 52.037 0.042 0.000 0.803 93 A CB 0.979 19.973 19.000 -0.011 0.000 1.208 93 A HN 0.903 nan 8.150 nan 0.000 0.477 94 L N 3.546 124.685 121.223 -0.141 0.000 2.281 94 L HA 0.413 4.753 4.340 -0.001 0.000 0.285 94 L C -1.085 175.579 176.870 -0.343 0.000 1.074 94 L CA -0.331 54.268 54.840 -0.401 0.000 0.817 94 L CB 0.476 42.278 42.059 -0.428 0.000 1.168 94 L HN 0.638 nan 8.230 nan 0.000 0.434 95 L N 4.877 125.922 121.223 -0.296 0.000 2.295 95 L HA 0.349 4.688 4.340 -0.001 0.000 0.285 95 L C -0.787 176.005 176.870 -0.130 0.000 1.035 95 L CA -0.863 53.807 54.840 -0.283 0.000 0.806 95 L CB 1.327 43.185 42.059 -0.336 0.000 1.214 95 L HN 0.503 nan 8.230 nan 0.000 0.426 96 H N 2.732 121.644 119.070 -0.263 0.000 2.623 96 H HA 0.316 4.872 4.556 -0.001 0.000 0.299 96 H C -0.797 174.407 175.328 -0.206 0.000 1.052 96 H CA -0.722 55.227 56.048 -0.165 0.000 1.231 96 H CB 0.365 30.058 29.762 -0.115 0.000 1.389 96 H HN 0.278 nan 8.280 nan 0.000 0.469 97 Y N 1.491 121.819 120.300 0.047 0.000 2.336 97 Y HA -0.034 4.516 4.550 -0.001 0.000 0.331 97 Y C 1.950 177.848 175.900 -0.004 0.000 1.211 97 Y CA -0.294 57.812 58.100 0.010 0.000 1.346 97 Y CB 1.005 39.458 38.460 -0.012 0.000 1.271 97 Y HN 0.432 nan 8.280 nan 0.000 0.538 98 V N -1.153 118.849 119.914 0.147 0.000 2.407 98 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 98 V C 1.675 177.810 176.094 0.069 0.000 1.055 98 V CA 2.060 64.407 62.300 0.077 0.000 1.049 98 V CB -0.511 31.350 31.823 0.063 0.000 0.662 98 V HN 0.871 nan 8.190 nan 0.000 0.455 99 D N 1.114 121.573 120.400 0.098 0.000 2.292 99 D HA -0.041 4.598 4.640 -0.001 0.000 0.205 99 D C 1.765 178.081 176.300 0.026 0.000 0.994 99 D CA 2.412 56.441 54.000 0.047 0.000 0.897 99 D CB -0.391 40.422 40.800 0.022 0.000 0.907 99 D HN 0.823 nan 8.370 nan 0.000 0.467 100 G N -0.059 108.768 108.800 0.044 0.000 3.211 100 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.206 100 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.206 100 G C 0.224 175.131 174.900 0.011 0.000 1.418 100 G CA 0.294 45.394 45.100 -0.000 0.000 0.958 100 G HN 0.665 nan 8.290 nan 0.000 0.567 101 E N 1.977 122.192 120.200 0.025 0.000 2.508 101 E HA 0.362 4.712 4.350 -0.001 0.000 0.266 101 E C -0.067 176.623 176.600 0.151 0.000 1.010 101 E CA 0.644 57.062 56.400 0.030 0.000 0.955 101 E CB 0.253 29.924 29.700 -0.048 0.000 0.946 101 E HN 0.506 nan 8.360 nan 0.000 0.454 102 K N 3.272 123.733 120.400 0.101 0.000 2.378 102 K HA 0.484 4.803 4.320 -0.001 0.000 0.252 102 K C -0.619 176.028 176.600 0.077 0.000 0.931 102 K CA -0.910 55.452 56.287 0.125 0.000 0.794 102 K CB 1.678 34.207 32.500 0.048 0.000 1.181 102 K HN 0.580 nan 8.250 nan 0.000 0.425 103 R N 1.335 121.880 120.500 0.075 0.000 2.795 103 R HA 0.395 4.735 4.340 -0.001 0.000 0.268 103 R C -1.215 175.033 176.300 -0.086 0.000 1.041 103 R CA -1.027 55.081 56.100 0.014 0.000 0.927 103 R CB 0.635 30.977 30.300 0.070 0.000 1.235 103 R HN 0.394 nan 8.270 nan 0.000 0.463 104 Y N 0.374 120.636 120.300 -0.062 0.000 2.341 104 Y HA 0.425 4.974 4.550 -0.001 0.000 0.337 104 Y C 0.255 176.070 175.900 -0.143 0.000 1.014 104 Y CA -0.931 57.106 58.100 -0.106 0.000 1.111 104 Y CB 1.686 40.060 38.460 -0.144 0.000 1.194 104 Y HN 0.480 nan 8.280 nan 0.000 0.462 105 I N 4.945 125.539 120.570 0.040 0.000 2.577 105 I HA 0.357 4.526 4.170 -0.001 0.000 0.305 105 I C -0.440 175.669 176.117 -0.014 0.000 0.986 105 I CA -1.097 60.194 61.300 -0.014 0.000 1.189 105 I CB 0.902 38.916 38.000 0.022 0.000 1.355 105 I HN 0.552 nan 8.210 nan 0.000 0.476 106 I N 7.552 128.103 120.570 -0.032 0.000 2.505 106 I HA 0.288 4.457 4.170 -0.001 0.000 0.287 106 I C -0.023 176.110 176.117 0.027 0.000 1.104 106 I CA -0.124 61.177 61.300 0.001 0.000 1.387 106 I CB 0.136 38.177 38.000 0.068 0.000 1.404 106 I HN 0.788 nan 8.210 nan 0.000 0.528 107 A N 10.367 133.182 122.820 -0.009 0.000 2.522 107 A HA 0.435 4.755 4.320 -0.001 0.000 0.256 107 A C -2.320 175.220 177.584 -0.074 0.000 1.086 107 A CA -0.877 51.151 52.037 -0.014 0.000 0.763 107 A CB -0.670 18.323 19.000 -0.011 0.000 1.024 107 A HN 0.706 nan 8.150 nan 0.000 0.502 108 P HA 0.244 nan 4.420 nan 0.000 0.281 108 P C -0.958 176.316 177.300 -0.043 0.000 1.264 108 P CA -0.534 62.489 63.100 -0.128 0.000 0.824 108 P CB 0.916 32.676 31.700 0.100 0.000 1.092 109 D N -0.322 120.053 120.400 -0.041 0.000 2.325 109 D HA 0.382 5.022 4.640 -0.001 0.000 0.251 109 D C 1.269 177.576 176.300 0.011 0.000 1.196 109 D CA 0.882 54.875 54.000 -0.013 0.000 0.866 109 D CB -0.322 40.471 40.800 -0.011 0.000 1.101 109 D HN 0.674 nan 8.370 nan 0.000 0.476 110 G N 3.986 112.793 108.800 0.011 0.000 2.391 110 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.204 110 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.204 110 G C 0.318 175.227 174.900 0.015 0.000 1.012 110 G CA -0.204 44.905 45.100 0.016 0.000 0.651 110 G HN 0.561 nan 8.290 nan 0.000 0.494 111 L N 1.509 122.742 121.223 0.017 0.000 2.693 111 L HA 0.165 4.504 4.340 -0.001 0.000 0.292 111 L C 0.326 177.196 176.870 0.000 0.000 1.243 111 L CA 1.447 56.293 54.840 0.010 0.000 0.903 111 L CB 0.479 42.544 42.059 0.011 0.000 1.160 111 L HN 0.564 nan 8.230 nan 0.000 0.496 112 Q N 2.099 121.895 119.800 -0.007 0.000 2.377 112 Q HA 0.435 4.775 4.340 -0.001 0.000 0.271 112 Q C -0.663 175.321 176.000 -0.026 0.000 1.077 112 Q CA -0.702 55.094 55.803 -0.011 0.000 0.820 112 Q CB 2.471 31.204 28.738 -0.007 0.000 1.347 112 Q HN 0.451 nan 8.270 nan 0.000 0.444 113 V N 1.612 121.509 119.914 -0.028 0.000 2.673 113 V HA 0.332 4.452 4.120 -0.001 0.000 0.303 113 V C 1.355 177.424 176.094 -0.042 0.000 1.046 113 V CA 1.429 63.702 62.300 -0.045 0.000 1.126 113 V CB 0.161 31.960 31.823 -0.039 0.000 0.934 113 V HN 1.068 nan 8.190 nan 0.000 0.487 114 G N 2.767 111.533 108.800 -0.056 0.000 2.232 114 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.226 114 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.226 114 G C 0.327 175.203 174.900 -0.040 0.000 0.996 114 G CA 0.328 45.402 45.100 -0.043 0.000 0.626 114 G HN 0.883 nan 8.290 nan 0.000 0.509 115 Q N 0.622 120.396 119.800 -0.042 0.000 2.354 115 Q HA 0.583 4.922 4.340 -0.001 0.000 0.244 115 Q C 0.277 176.250 176.000 -0.046 0.000 0.969 115 Q CA -0.136 55.647 55.803 -0.034 0.000 0.885 115 Q CB 0.619 29.341 28.738 -0.025 0.000 1.241 115 Q HN 0.467 nan 8.270 nan 0.000 0.461 116 Q N 1.223 121.002 119.800 -0.034 0.000 2.212 116 Q HA 0.650 4.990 4.340 -0.001 0.000 0.238 116 Q C -1.644 174.334 176.000 -0.037 0.000 0.955 116 Q CA -0.597 55.181 55.803 -0.041 0.000 0.906 116 Q CB 1.806 30.530 28.738 -0.022 0.000 1.215 116 Q HN 0.514 nan 8.270 nan 0.000 0.478 117 V N 2.041 121.927 119.914 -0.048 0.000 3.167 117 V HA 0.750 4.870 4.120 -0.001 0.000 0.293 117 V C -1.685 174.408 176.094 -0.002 0.000 1.379 117 V CA -0.460 61.825 62.300 -0.024 0.000 1.019 117 V CB 2.387 34.186 31.823 -0.041 0.000 1.115 117 V HN 0.640 nan 8.190 nan 0.000 0.442 118 V N 2.709 122.652 119.914 0.049 0.000 3.300 118 V HA 0.983 5.102 4.120 -0.001 0.000 0.289 118 V C -1.264 174.907 176.094 0.128 0.000 1.533 118 V CA 0.275 62.636 62.300 0.101 0.000 1.059 118 V CB 2.311 34.188 31.823 0.091 0.000 1.161 118 V HN 1.840 nan 8.190 nan 0.000 0.462 119 A N 1.582 124.502 122.820 0.167 0.000 2.454 119 A HA 1.084 5.403 4.320 -0.001 0.000 0.302 119 A C 0.022 177.757 177.584 0.252 0.000 1.079 119 A CA -0.021 52.153 52.037 0.228 0.000 0.731 119 A CB 1.677 20.831 19.000 0.255 0.000 1.299 119 A HN 2.729 nan 8.150 nan 0.000 0.413 120 G N 0.152 109.165 108.800 0.356 0.000 2.340 120 G HA2 0.310 4.270 3.960 -0.001 0.000 0.527 120 G HA3 0.310 4.270 3.960 -0.001 0.000 0.527 120 G C -2.862 172.121 174.900 0.139 0.000 1.381 120 G CA -0.015 45.262 45.100 0.294 0.000 1.001 120 G HN 0.440 nan 8.290 nan 0.000 0.626 121 P HA 0.054 nan 4.420 nan 0.000 0.219 121 P C 1.497 178.697 177.300 -0.167 0.000 1.150 121 P CA 1.569 64.569 63.100 -0.167 0.000 0.814 121 P CB -0.040 31.314 31.700 -0.577 0.000 0.787 122 D N 0.041 120.381 120.400 -0.100 0.000 2.354 122 D HA -0.110 4.529 4.640 -0.001 0.000 0.216 122 D C 0.587 176.873 176.300 -0.022 0.000 0.970 122 D CA 0.307 54.267 54.000 -0.066 0.000 0.905 122 D CB -0.532 40.251 40.800 -0.030 0.000 0.903 122 D HN 0.069 nan 8.370 nan 0.000 0.508 123 A N 2.241 125.065 122.820 0.007 0.000 2.450 123 A HA 0.332 4.651 4.320 -0.001 0.000 0.255 123 A C -1.993 175.605 177.584 0.025 0.000 1.096 123 A CA -1.161 50.896 52.037 0.034 0.000 0.778 123 A CB 0.031 19.072 19.000 0.068 0.000 1.031 123 A HN 0.074 nan 8.150 nan 0.000 0.494 124 P HA -0.018 nan 4.420 nan 0.000 0.265 124 P C -0.068 177.249 177.300 0.029 0.000 1.187 124 P CA -0.048 63.065 63.100 0.022 0.000 0.766 124 P CB 0.364 32.076 31.700 0.020 0.000 0.820 125 I N 2.364 122.951 120.570 0.028 0.000 2.546 125 I HA 0.087 4.257 4.170 -0.001 0.000 0.275 125 I C 1.095 177.230 176.117 0.031 0.000 1.032 125 I CA 0.781 62.100 61.300 0.031 0.000 2.040 125 I CB -1.711 36.307 38.000 0.031 0.000 1.464 125 I HN 0.423 nan 8.210 nan 0.000 0.865 126 Q N 1.172 120.992 119.800 0.032 0.000 2.399 126 Q HA 0.406 4.745 4.340 -0.001 0.000 0.276 126 Q C -0.695 175.329 176.000 0.041 0.000 1.098 126 Q CA -0.701 55.122 55.803 0.033 0.000 0.827 126 Q CB 3.235 31.989 28.738 0.026 0.000 1.386 126 Q HN 0.116 nan 8.270 nan 0.000 0.443 127 V N 2.275 122.216 119.914 0.045 0.000 2.644 127 V HA 0.069 4.189 4.120 -0.001 0.000 0.305 127 V C 1.255 177.387 176.094 0.064 0.000 1.053 127 V CA 2.467 64.804 62.300 0.062 0.000 1.186 127 V CB 0.478 32.337 31.823 0.060 0.000 0.895 127 V HN 1.119 nan 8.190 nan 0.000 0.490 128 G N 4.054 112.909 108.800 0.091 0.000 2.175 128 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.244 128 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.244 128 G C 0.051 174.991 174.900 0.067 0.000 0.982 128 G CA 0.045 45.198 45.100 0.088 0.000 0.641 128 G HN 0.661 nan 8.290 nan 0.000 0.527 129 N N 0.881 119.617 118.700 0.060 0.000 2.473 129 N HA 0.730 5.470 4.740 -0.001 0.000 0.291 129 N C 0.102 175.661 175.510 0.082 0.000 1.083 129 N CA 0.544 53.637 53.050 0.071 0.000 0.951 129 N CB 1.705 40.230 38.487 0.063 0.000 1.164 129 N HN 0.771 nan 8.380 nan 0.000 0.480 130 A N 1.459 124.365 122.820 0.142 0.000 2.337 130 A HA 0.847 5.166 4.320 -0.001 0.000 0.329 130 A C -1.024 176.708 177.584 0.247 0.000 1.146 130 A CA -0.346 51.818 52.037 0.211 0.000 0.800 130 A CB 0.405 19.590 19.000 0.309 0.000 1.220 130 A HN 0.525 nan 8.150 nan 0.000 0.472 131 L N 1.540 122.775 121.223 0.021 0.000 2.540 131 L HA 0.539 4.879 4.340 -0.001 0.000 0.256 131 L C -2.718 173.664 176.870 -0.813 0.000 1.001 131 L CA -1.407 53.228 54.840 -0.341 0.000 0.843 131 L CB 2.599 44.609 42.059 -0.082 0.000 1.436 131 L HN 0.384 nan 8.230 nan 0.000 0.410 132 P HA 0.268 nan 4.420 nan 0.000 0.275 132 P C 0.852 177.958 177.300 -0.323 0.000 1.227 132 P CA -0.337 62.393 63.100 -0.618 0.000 0.781 132 P CB 0.671 32.146 31.700 -0.375 0.000 0.906 133 L N 1.789 122.875 121.223 -0.228 0.000 2.051 133 L HA -0.278 4.061 4.340 -0.001 0.000 0.214 133 L C 2.485 179.198 176.870 -0.263 0.000 1.076 133 L CA 1.771 56.506 54.840 -0.175 0.000 0.758 133 L CB -0.646 41.350 42.059 -0.105 0.000 0.890 133 L HN 0.476 nan 8.230 nan 0.000 0.433 134 R N -0.297 119.935 120.500 -0.446 0.000 2.224 134 R HA -0.251 4.089 4.340 -0.001 0.000 0.255 134 R C 1.760 177.715 176.300 -0.574 0.000 1.130 134 R CA 2.282 57.965 56.100 -0.694 0.000 0.957 134 R CB -0.565 28.885 30.300 -1.418 0.000 0.907 134 R HN 0.325 nan 8.270 nan 0.000 0.446 135 F N -0.530 119.370 119.950 -0.083 0.000 2.641 135 F HA 0.263 4.790 4.527 -0.001 0.000 0.302 135 F C 0.181 175.947 175.800 -0.057 0.000 1.098 135 F CA -0.702 57.259 58.000 -0.066 0.000 1.318 135 F CB 0.437 39.394 39.000 -0.072 0.000 1.035 135 F HN -0.145 nan 8.300 nan 0.000 0.551 136 I N 2.342 122.922 120.570 0.018 0.000 2.315 136 I HA 0.248 4.417 4.170 -0.001 0.000 0.291 136 I C -2.207 173.916 176.117 0.009 0.000 1.006 136 I CA -2.262 59.046 61.300 0.014 0.000 1.265 136 I CB 0.388 38.379 38.000 -0.015 0.000 1.387 136 I HN -0.211 nan 8.210 nan 0.000 0.475 137 P HA -0.068 nan 4.420 nan 0.000 0.258 137 P C -0.138 177.168 177.300 0.010 0.000 1.172 137 P CA 0.018 63.130 63.100 0.019 0.000 0.762 137 P CB 0.255 31.969 31.700 0.023 0.000 0.764 138 V N 4.067 123.985 119.914 0.005 0.000 2.901 138 V HA 0.240 4.359 4.120 -0.001 0.000 0.307 138 V C 1.492 177.592 176.094 0.010 0.000 1.084 138 V CA 1.903 64.205 62.300 0.004 0.000 1.184 138 V CB -0.177 31.646 31.823 0.001 0.000 0.941 138 V HN 0.991 nan 8.190 nan 0.000 0.493 139 G N 3.553 112.359 108.800 0.011 0.000 2.217 139 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.246 139 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.246 139 G C 0.324 175.235 174.900 0.019 0.000 0.990 139 G CA 0.504 45.613 45.100 0.015 0.000 0.627 139 G HN 1.770 nan 8.290 nan 0.000 0.522 140 T N -0.296 114.269 114.554 0.019 0.000 2.897 140 T HA 0.664 5.014 4.350 -0.001 0.000 0.294 140 T C 0.817 175.535 174.700 0.031 0.000 1.004 140 T CA -0.089 62.026 62.100 0.025 0.000 1.106 140 T CB 2.164 71.047 68.868 0.024 0.000 0.949 140 T HN 1.685 nan 8.240 nan 0.000 0.520 141 V N 0.973 120.911 119.914 0.040 0.000 3.133 141 V HA 0.855 4.975 4.120 -0.001 0.000 0.305 141 V C -0.099 176.036 176.094 0.067 0.000 1.084 141 V CA -0.640 61.693 62.300 0.054 0.000 1.089 141 V CB 1.004 32.863 31.823 0.060 0.000 1.073 141 V HN 0.924 nan 8.190 nan 0.000 0.477 142 V N 3.682 123.649 119.914 0.089 0.000 3.022 142 V HA 0.453 4.573 4.120 -0.001 0.000 0.272 142 V C -0.883 175.283 176.094 0.120 0.000 1.584 142 V CA -0.202 62.139 62.300 0.069 0.000 0.974 142 V CB 1.948 33.786 31.823 0.024 0.000 1.219 142 V HN 1.525 nan 8.190 nan 0.000 0.450 143 H N 2.280 121.388 119.070 0.063 0.000 3.043 143 H HA 0.821 5.376 4.556 -0.001 0.000 0.302 143 H C 0.217 175.602 175.328 0.094 0.000 1.506 143 H CA -0.421 55.669 56.048 0.069 0.000 1.282 143 H CB 1.933 31.735 29.762 0.067 0.000 1.914 143 H HN 1.991 nan 8.280 nan 0.000 0.625 144 A N 0.091 123.059 122.820 0.247 0.000 2.578 144 A HA -0.101 4.219 4.320 -0.001 0.000 0.298 144 A C -0.624 177.027 177.584 0.113 0.000 1.472 144 A CA 0.702 52.868 52.037 0.215 0.000 0.734 144 A CB -2.451 16.687 19.000 0.230 0.000 1.091 144 A HN 0.474 nan 8.150 nan 0.000 0.426 145 V N 2.520 122.490 119.914 0.094 0.000 2.334 145 V HA 0.252 4.372 4.120 -0.001 0.000 0.281 145 V C 0.880 177.025 176.094 0.085 0.000 1.016 145 V CA -0.666 61.684 62.300 0.083 0.000 0.832 145 V CB 1.282 33.142 31.823 0.062 0.000 0.999 145 V HN 0.692 nan 8.190 nan 0.000 0.439 146 E N 2.541 122.820 120.200 0.131 0.000 2.521 146 E HA -0.073 4.277 4.350 -0.001 0.000 0.270 146 E C 0.428 177.071 176.600 0.072 0.000 1.082 146 E CA 0.280 56.754 56.400 0.123 0.000 0.997 146 E CB 1.064 30.878 29.700 0.189 0.000 0.990 146 E HN 0.562 nan 8.360 nan 0.000 0.458 147 L N 0.869 122.119 121.223 0.045 0.000 2.614 147 L HA 0.166 4.505 4.340 -0.001 0.000 0.185 147 L C 0.295 177.170 176.870 0.009 0.000 1.098 147 L CA 0.467 55.322 54.840 0.025 0.000 0.852 147 L CB 0.535 42.597 42.059 0.006 0.000 1.213 147 L HN 0.413 nan 8.230 nan 0.000 0.491 148 E N 1.568 121.759 120.200 -0.015 0.000 2.248 148 E HA 0.297 4.646 4.350 -0.001 0.000 0.272 148 E C -2.398 174.161 176.600 -0.069 0.000 1.008 148 E CA -2.292 54.075 56.400 -0.056 0.000 0.856 148 E CB 0.855 30.515 29.700 -0.068 0.000 1.120 148 E HN 0.113 nan 8.360 nan 0.000 0.397 149 P HA 0.083 nan 4.420 nan 0.000 0.284 149 P C -0.502 176.660 177.300 -0.229 0.000 1.253 149 P CA -0.204 62.779 63.100 -0.194 0.000 0.800 149 P CB 0.829 32.326 31.700 -0.338 0.000 0.961 150 K N 0.507 120.710 120.400 -0.330 0.000 3.553 150 K HA -0.162 4.158 4.320 -0.001 0.000 0.303 150 K C 0.562 177.245 176.600 0.138 0.000 1.327 150 K CA 1.082 57.077 56.287 -0.486 0.000 0.983 150 K CB -1.891 30.332 32.500 -0.462 0.000 1.275 150 K HN 0.563 nan 8.250 nan 0.000 0.453 151 K N 0.832 121.318 120.400 0.143 0.000 2.372 151 K HA 0.193 4.512 4.320 -0.001 0.000 0.200 151 K C 0.588 177.300 176.600 0.186 0.000 1.022 151 K CA 0.588 56.962 56.287 0.146 0.000 1.125 151 K CB 0.785 33.314 32.500 0.048 0.000 0.855 151 K HN 0.456 nan 8.250 nan 0.000 0.524 152 G N 1.010 109.997 108.800 0.312 0.000 2.716 152 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.686 152 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.686 152 G C -0.327 174.648 174.900 0.126 0.000 1.337 152 G CA -0.678 44.550 45.100 0.214 0.000 0.829 152 G HN 0.279 nan 8.290 nan 0.000 0.599 153 A N 0.701 123.589 122.820 0.113 0.000 2.466 153 A HA 0.679 4.999 4.320 -0.001 0.000 0.238 153 A C 1.184 178.667 177.584 -0.169 0.000 1.074 153 A CA 1.477 53.534 52.037 0.034 0.000 0.774 153 A CB 0.453 19.543 19.000 0.151 0.000 1.015 153 A HN 1.229 nan 8.150 nan 0.000 0.498 154 K N -0.320 120.015 120.400 -0.108 0.000 2.614 154 K HA 0.154 4.474 4.320 -0.001 0.000 0.183 154 K C -0.870 175.690 176.600 -0.066 0.000 1.792 154 K CA -0.315 55.894 56.287 -0.129 0.000 1.211 154 K CB 0.131 32.585 32.500 -0.076 0.000 1.735 154 K HN 0.466 nan 8.250 nan 0.000 0.587 155 L N 1.254 122.470 121.223 -0.013 0.000 2.344 155 L HA 0.546 4.886 4.340 -0.001 0.000 0.272 155 L C 0.083 176.983 176.870 0.049 0.000 1.035 155 L CA -0.452 54.398 54.840 0.016 0.000 0.807 155 L CB 0.761 42.839 42.059 0.031 0.000 1.237 155 L HN 0.298 nan 8.230 nan 0.000 0.442 156 A N 3.217 126.070 122.820 0.054 0.000 1.900 156 A HA -0.209 4.110 4.320 -0.001 0.000 0.251 156 A C 0.840 178.493 177.584 0.114 0.000 1.334 156 A CA 1.189 53.276 52.037 0.084 0.000 0.728 156 A CB -1.188 17.882 19.000 0.117 0.000 1.197 156 A HN 0.837 nan 8.150 nan 0.000 0.278 157 R N 0.568 121.110 120.500 0.070 0.000 2.538 157 R HA 0.441 4.781 4.340 -0.001 0.000 0.372 157 R C 1.588 177.905 176.300 0.028 0.000 0.950 157 R CA 0.424 56.577 56.100 0.089 0.000 1.168 157 R CB 0.046 30.410 30.300 0.105 0.000 1.542 157 R HN 0.927 nan 8.270 nan 0.000 0.536 158 A N 2.024 124.846 122.820 0.004 0.000 1.930 158 A HA 0.500 4.820 4.320 -0.001 0.000 0.215 158 A C 0.885 178.419 177.584 -0.083 0.000 1.176 158 A CA 1.101 53.121 52.037 -0.028 0.000 0.632 158 A CB 0.144 19.143 19.000 -0.002 0.000 0.819 158 A HN 0.425 nan 8.150 nan 0.000 0.445 159 A N -3.666 119.117 122.820 -0.063 0.000 1.664 159 A HA 0.523 4.843 4.320 -0.001 0.000 0.471 159 A C 1.084 178.659 177.584 -0.015 0.000 0.190 159 A CA 0.286 52.280 52.037 -0.073 0.000 0.302 159 A CB -1.197 17.712 19.000 -0.151 0.000 2.636 159 A HN 2.246 nan 8.150 nan 0.000 0.436 160 G N 1.337 110.125 108.800 -0.019 0.000 2.186 160 G HA2 0.027 3.987 3.960 -0.001 0.000 0.266 160 G HA3 0.027 3.987 3.960 -0.001 0.000 0.266 160 G C 1.054 175.960 174.900 0.009 0.000 0.982 160 G CA 1.812 46.913 45.100 0.002 0.000 0.670 160 G HN 2.626 nan 8.290 nan 0.000 0.533 161 T N -0.102 114.454 114.554 0.003 0.000 2.856 161 T HA 0.665 5.014 4.350 -0.001 0.000 0.292 161 T C 0.511 175.233 174.700 0.037 0.000 0.980 161 T CA 0.928 63.042 62.100 0.023 0.000 1.091 161 T CB 1.229 70.111 68.868 0.024 0.000 0.936 161 T HN 1.494 nan 8.240 nan 0.000 0.503 162 S N 2.527 118.260 115.700 0.055 0.000 2.794 162 S HA 0.904 5.374 4.470 -0.001 0.000 0.299 162 S C -1.145 173.499 174.600 0.075 0.000 1.179 162 S CA -0.577 57.672 58.200 0.082 0.000 0.838 162 S CB 1.477 64.720 63.200 0.072 0.000 1.206 162 S HN 1.475 nan 8.310 nan 0.000 0.523 163 A N 0.674 123.541 122.820 0.078 0.000 2.480 163 A HA 0.650 4.969 4.320 -0.001 0.000 0.289 163 A C -1.067 176.546 177.584 0.050 0.000 1.044 163 A CA -0.487 51.585 52.037 0.059 0.000 0.761 163 A CB 1.399 20.434 19.000 0.060 0.000 1.289 163 A HN 0.859 nan 8.150 nan 0.000 0.401 164 Q N 2.837 122.660 119.800 0.039 0.000 2.257 164 Q HA 0.519 4.858 4.340 -0.001 0.000 0.255 164 Q C -0.609 175.406 176.000 0.025 0.000 0.920 164 Q CA -0.716 55.107 55.803 0.032 0.000 0.927 164 Q CB 0.734 29.489 28.738 0.028 0.000 1.229 164 Q HN 0.677 nan 8.270 nan 0.000 0.433 165 I N 4.078 124.661 120.570 0.021 0.000 2.517 165 I HA -0.059 4.110 4.170 -0.001 0.000 0.285 165 I C 0.636 176.760 176.117 0.012 0.000 1.106 165 I CA 0.452 61.760 61.300 0.013 0.000 1.402 165 I CB 1.019 39.022 38.000 0.005 0.000 1.399 165 I HN 0.847 nan 8.210 nan 0.000 0.535 166 Q N 4.271 124.078 119.800 0.012 0.000 2.396 166 Q HA 0.302 4.642 4.340 -0.001 0.000 0.209 166 Q C 0.419 176.424 176.000 0.008 0.000 0.906 166 Q CA 0.446 56.256 55.803 0.012 0.000 0.927 166 Q CB 0.833 29.579 28.738 0.014 0.000 1.069 166 Q HN 0.968 nan 8.270 nan 0.000 0.523 167 G N -0.521 108.282 108.800 0.005 0.000 2.347 167 G HA2 0.089 4.048 3.960 -0.001 0.000 0.321 167 G HA3 0.089 4.048 3.960 -0.001 0.000 0.321 167 G C -1.489 173.411 174.900 -0.001 0.000 1.412 167 G CA -1.064 44.037 45.100 0.001 0.000 0.990 167 G HN 0.045 nan 8.290 nan 0.000 0.637 168 R N -0.195 120.301 120.500 -0.006 0.000 2.758 168 R HA 0.790 5.130 4.340 -0.001 0.000 0.265 168 R C -0.764 175.536 176.300 0.001 0.000 1.016 168 R CA -0.861 55.232 56.100 -0.012 0.000 1.040 168 R CB 1.815 32.095 30.300 -0.033 0.000 1.152 168 R HN 0.424 nan 8.270 nan 0.000 0.503 169 E N 0.575 120.781 120.200 0.010 0.000 3.364 169 E HA 0.146 4.495 4.350 -0.001 0.000 0.305 169 E C -0.069 176.556 176.600 0.041 0.000 1.141 169 E CA 0.381 56.797 56.400 0.027 0.000 1.079 169 E CB 0.810 30.535 29.700 0.041 0.000 1.343 169 E HN 0.978 nan 8.360 nan 0.000 0.391 170 G N 2.150 110.954 108.800 0.007 0.000 2.527 170 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.262 170 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.262 170 G C 0.647 175.511 174.900 -0.059 0.000 1.153 170 G CA 0.266 45.365 45.100 -0.002 0.000 0.954 170 G HN 0.362 nan 8.290 nan 0.000 0.552 171 D N 0.213 120.566 120.400 -0.078 0.000 2.312 171 D HA 0.167 4.807 4.640 -0.001 0.000 0.211 171 D C 0.687 176.634 176.300 -0.589 0.000 0.964 171 D CA 1.023 54.826 54.000 -0.327 0.000 0.877 171 D CB 0.019 40.601 40.800 -0.364 0.000 0.924 171 D HN 0.330 nan 8.370 nan 0.000 0.515 172 Y N -0.834 119.314 120.300 -0.253 0.000 2.567 172 Y HA 0.355 4.904 4.550 -0.001 0.000 0.333 172 Y C 0.422 176.241 175.900 -0.135 0.000 1.106 172 Y CA -1.156 56.815 58.100 -0.215 0.000 1.157 172 Y CB 1.678 40.083 38.460 -0.092 0.000 1.277 172 Y HN -0.319 nan 8.280 nan 0.000 0.490 173 V N 1.114 121.072 119.914 0.073 0.000 3.096 173 V HA 0.700 4.820 4.120 -0.001 0.000 0.319 173 V C -0.992 175.145 176.094 0.071 0.000 1.103 173 V CA -0.964 61.356 62.300 0.034 0.000 1.016 173 V CB 1.908 33.721 31.823 -0.017 0.000 1.090 173 V HN 0.640 nan 8.190 nan 0.000 0.449 174 I N 3.170 123.764 120.570 0.040 0.000 2.389 174 I HA 0.491 4.660 4.170 -0.001 0.000 0.288 174 I C -0.436 175.698 176.117 0.030 0.000 0.999 174 I CA -0.238 61.084 61.300 0.038 0.000 1.129 174 I CB 1.580 39.594 38.000 0.025 0.000 1.288 174 I HN 0.501 nan 8.210 nan 0.000 0.444 175 L N 5.354 126.598 121.223 0.034 0.000 2.330 175 L HA 0.603 4.943 4.340 -0.001 0.000 0.271 175 L C -0.026 176.861 176.870 0.028 0.000 1.013 175 L CA -0.969 53.889 54.840 0.031 0.000 0.816 175 L CB 1.828 43.909 42.059 0.036 0.000 1.287 175 L HN 0.518 nan 8.230 nan 0.000 0.435 176 R N 2.246 122.763 120.500 0.027 0.000 2.215 176 R HA 0.494 4.834 4.340 -0.001 0.000 0.337 176 R C -0.887 175.431 176.300 0.030 0.000 1.010 176 R CA -0.334 55.781 56.100 0.026 0.000 0.871 176 R CB 0.202 30.516 30.300 0.024 0.000 1.134 176 R HN 0.508 nan 8.270 nan 0.000 0.477 177 L N 6.288 127.529 121.223 0.030 0.000 2.472 177 L HA 0.265 4.605 4.340 -0.001 0.000 0.260 177 L C -1.273 175.615 176.870 0.031 0.000 1.209 177 L CA -2.049 52.810 54.840 0.032 0.000 0.817 177 L CB 0.419 42.496 42.059 0.029 0.000 1.106 177 L HN 0.511 nan 8.230 nan 0.000 0.479 178 P HA -0.163 nan 4.420 nan 0.000 0.216 178 P C 1.592 178.909 177.300 0.027 0.000 1.150 178 P CA 1.251 64.371 63.100 0.032 0.000 0.843 178 P CB 0.147 31.868 31.700 0.034 0.000 0.787 179 S N -1.444 114.271 115.700 0.025 0.000 2.389 179 S HA -0.177 4.292 4.470 -0.001 0.000 0.231 179 S C 1.898 176.510 174.600 0.020 0.000 1.052 179 S CA 1.991 60.204 58.200 0.022 0.000 1.053 179 S CB -1.259 61.952 63.200 0.019 0.000 0.886 179 S HN 0.442 nan 8.310 nan 0.000 0.456 180 G N 0.720 109.532 108.800 0.021 0.000 2.218 180 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.216 180 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.216 180 G C -0.037 174.873 174.900 0.017 0.000 0.994 180 G CA 0.230 45.340 45.100 0.018 0.000 0.637 180 G HN 0.619 nan 8.290 nan 0.000 0.505 181 E N 0.842 121.053 120.200 0.018 0.000 2.481 181 E HA 0.302 4.652 4.350 -0.001 0.000 0.263 181 E C 0.008 176.619 176.600 0.019 0.000 0.992 181 E CA -0.084 56.326 56.400 0.017 0.000 0.938 181 E CB 0.153 29.864 29.700 0.018 0.000 0.933 181 E HN 0.236 nan 8.360 nan 0.000 0.453 182 L N 5.716 126.948 121.223 0.016 0.000 2.294 182 L HA 0.431 4.770 4.340 -0.001 0.000 0.283 182 L C -0.051 176.831 176.870 0.021 0.000 1.015 182 L CA -0.401 54.449 54.840 0.017 0.000 0.831 182 L CB 1.167 43.233 42.059 0.011 0.000 1.217 182 L HN 0.680 nan 8.230 nan 0.000 0.420 183 R N 3.574 124.092 120.500 0.029 0.000 2.651 183 R HA 0.393 4.732 4.340 -0.001 0.000 0.278 183 R C -1.077 175.252 176.300 0.048 0.000 1.010 183 R CA -0.842 55.283 56.100 0.041 0.000 0.896 183 R CB 2.171 32.498 30.300 0.044 0.000 1.211 183 R HN 0.483 nan 8.270 nan 0.000 0.456 184 K N 3.257 123.690 120.400 0.055 0.000 2.273 184 K HA 0.226 4.546 4.320 -0.001 0.000 0.287 184 K C -0.281 176.372 176.600 0.088 0.000 1.089 184 K CA -0.492 55.828 56.287 0.055 0.000 0.909 184 K CB 1.374 33.859 32.500 -0.024 0.000 1.123 184 K HN 0.184 nan 8.250 nan 0.000 0.473 185 V N 2.600 122.609 119.914 0.158 0.000 2.743 185 V HA 0.058 4.178 4.120 -0.001 0.000 0.301 185 V C 0.401 176.728 176.094 0.390 0.000 1.057 185 V CA -0.800 61.623 62.300 0.205 0.000 1.006 185 V CB 0.975 32.861 31.823 0.105 0.000 1.024 185 V HN 0.741 nan 8.190 nan 0.000 0.473 186 H N 1.841 121.014 119.070 0.172 0.000 2.790 186 H HA 0.232 4.787 4.556 -0.001 0.000 0.358 186 H C 1.335 176.503 175.328 -0.267 0.000 1.103 186 H CA 0.848 56.673 56.048 -0.372 0.000 1.426 186 H CB 1.297 30.777 29.762 -0.471 0.000 1.424 186 H HN 0.745 nan 8.280 nan 0.000 0.599 187 G N 2.962 111.426 108.800 -0.559 0.000 2.446 187 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 187 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 187 G C 1.247 176.109 174.900 -0.064 0.000 1.168 187 G CA 0.559 45.484 45.100 -0.290 0.000 0.771 187 G HN 0.673 nan 8.290 nan 0.000 0.551 188 E N -0.201 120.182 120.200 0.304 0.000 2.409 188 E HA -0.024 4.325 4.350 -0.001 0.000 0.198 188 E C 0.919 177.533 176.600 0.022 0.000 1.024 188 E CA -0.048 56.386 56.400 0.057 0.000 0.861 188 E CB -0.414 29.251 29.700 -0.058 0.000 0.788 188 E HN 0.292 nan 8.360 nan 0.000 0.521 189 C N 2.186 121.512 119.300 0.043 0.000 2.648 189 C HA 0.074 4.534 4.460 -0.001 0.000 0.415 189 C C 0.860 175.928 174.990 0.131 0.000 1.366 189 C CA -0.788 58.284 59.018 0.090 0.000 1.756 189 C CB -1.508 26.277 27.740 0.075 0.000 2.549 189 C HN 0.166 nan 8.230 nan 0.000 0.597 190 Y N 1.349 121.714 120.300 0.109 0.000 2.385 190 Y HA 0.430 4.980 4.550 -0.001 0.000 0.346 190 Y C 0.737 176.697 175.900 0.099 0.000 1.270 190 Y CA 0.847 59.034 58.100 0.145 0.000 1.472 190 Y CB 0.408 39.025 38.460 0.262 0.000 1.354 190 Y HN 0.866 nan 8.280 nan 0.000 0.611 191 A N 0.528 123.456 122.820 0.180 0.000 2.590 191 A HA 0.513 4.833 4.320 -0.001 0.000 0.296 191 A C -0.902 176.680 177.584 -0.002 0.000 1.050 191 A CA -0.383 51.689 52.037 0.058 0.000 0.697 191 A CB 0.880 19.886 19.000 0.009 0.000 1.277 191 A HN 0.670 nan 8.150 nan 0.000 0.411 192 T N -0.429 114.024 114.554 -0.169 0.000 2.823 192 T HA 0.580 4.930 4.350 -0.001 0.000 0.279 192 T C -0.189 174.354 174.700 -0.261 0.000 0.998 192 T CA -0.230 61.736 62.100 -0.223 0.000 0.994 192 T CB 1.190 69.912 68.868 -0.243 0.000 0.960 192 T HN 1.990 nan 8.240 nan 0.000 0.448 193 V N 4.799 124.672 119.914 -0.070 0.000 2.529 193 V HA 0.601 4.721 4.120 -0.001 0.000 0.292 193 V C 0.798 176.947 176.094 0.091 0.000 1.028 193 V CA 1.808 64.113 62.300 0.009 0.000 1.074 193 V CB -0.328 31.514 31.823 0.032 0.000 0.958 193 V HN 1.667 nan 8.190 nan 0.000 0.481 194 G N 4.188 113.074 108.800 0.143 0.000 2.371 194 G HA2 0.496 4.456 3.960 -0.001 0.000 0.663 194 G HA3 0.496 4.456 3.960 -0.001 0.000 0.663 194 G C -0.652 174.439 174.900 0.318 0.000 1.311 194 G CA -0.245 44.980 45.100 0.209 0.000 0.985 194 G HN 1.878 nan 8.290 nan 0.000 0.566 195 A N -0.903 122.017 122.820 0.167 0.000 2.330 195 A HA 0.901 5.220 4.320 -0.001 0.000 0.329 195 A C 1.399 178.922 177.584 -0.102 0.000 1.135 195 A CA 0.347 52.432 52.037 0.080 0.000 0.817 195 A CB 1.533 20.562 19.000 0.048 0.000 1.269 195 A HN 1.832 nan 8.150 nan 0.000 0.469 196 V N 1.360 121.157 119.914 -0.194 0.000 2.232 196 V HA 0.223 4.343 4.120 -0.001 0.000 0.241 196 V C 1.478 177.457 176.094 -0.192 0.000 1.036 196 V CA 2.189 64.290 62.300 -0.331 0.000 0.993 196 V CB -1.468 30.237 31.823 -0.198 0.000 0.639 196 V HN 2.166 nan 8.190 nan 0.000 0.459 197 G N -1.436 107.306 108.800 -0.096 0.000 2.428 197 G HA2 0.030 3.990 3.960 -0.001 0.000 0.681 197 G HA3 0.030 3.990 3.960 -0.001 0.000 0.681 197 G C -0.083 174.797 174.900 -0.033 0.000 1.340 197 G CA 0.075 45.143 45.100 -0.054 0.000 0.915 197 G HN 1.020 nan 8.290 nan 0.000 0.645 198 N N -1.317 117.382 118.700 -0.002 0.000 2.783 198 N HA -0.113 4.627 4.740 -0.001 0.000 0.247 198 N C 1.513 177.050 175.510 0.044 0.000 1.089 198 N CA 1.206 54.271 53.050 0.026 0.000 0.690 198 N CB -0.924 37.576 38.487 0.021 0.000 0.991 198 N HN 2.049 nan 8.380 nan 0.000 0.552 199 A N -0.341 122.498 122.820 0.031 0.000 2.178 199 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 199 A C 1.667 179.288 177.584 0.062 0.000 1.157 199 A CA 1.492 53.554 52.037 0.041 0.000 0.689 199 A CB -0.064 18.951 19.000 0.024 0.000 0.787 199 A HN 0.573 nan 8.150 nan 0.000 0.465 200 D N -1.524 118.911 120.400 0.059 0.000 2.349 200 D HA -0.055 4.585 4.640 -0.001 0.000 0.224 200 D C 1.432 177.772 176.300 0.065 0.000 1.029 200 D CA 0.464 54.490 54.000 0.043 0.000 0.879 200 D CB -0.242 40.569 40.800 0.018 0.000 0.906 200 D HN 0.714 nan 8.370 nan 0.000 0.528 201 H N 1.878 120.951 119.070 0.006 0.000 2.353 201 H HA -0.170 4.385 4.556 -0.001 0.000 0.298 201 H C 1.963 177.301 175.328 0.016 0.000 1.103 201 H CA 2.503 58.560 56.048 0.016 0.000 1.293 201 H CB 0.062 29.834 29.762 0.017 0.000 1.372 201 H HN 0.121 nan 8.280 nan 0.000 0.501 202 K N -0.550 119.840 120.400 -0.017 0.000 2.360 202 K HA -0.131 4.188 4.320 -0.001 0.000 0.201 202 K C 0.725 177.262 176.600 -0.105 0.000 1.046 202 K CA 1.703 57.942 56.287 -0.079 0.000 0.940 202 K CB 0.051 32.560 32.500 0.014 0.000 0.748 202 K HN 0.277 nan 8.250 nan 0.000 0.465 203 N N 1.448 120.100 118.700 -0.081 0.000 2.230 203 N HA 0.142 4.882 4.740 -0.001 0.000 0.202 203 N C 0.072 175.546 175.510 -0.060 0.000 1.119 203 N CA -0.073 52.943 53.050 -0.056 0.000 0.851 203 N CB 0.221 38.691 38.487 -0.028 0.000 0.990 203 N HN 0.429 nan 8.380 nan 0.000 0.497 204 I N -1.205 119.306 120.570 -0.098 0.000 2.452 204 I HA 0.237 4.407 4.170 -0.001 0.000 0.287 204 I C 0.095 176.186 176.117 -0.044 0.000 1.079 204 I CA -0.513 60.754 61.300 -0.055 0.000 1.387 204 I CB 0.621 38.593 38.000 -0.046 0.000 1.404 204 I HN -0.387 nan 8.210 nan 0.000 0.522 205 V N 7.563 127.475 119.914 -0.002 0.000 2.432 205 V HA 0.139 4.259 4.120 -0.001 0.000 0.275 205 V C 1.074 177.174 176.094 0.010 0.000 1.043 205 V CA -0.170 62.130 62.300 -0.002 0.000 0.925 205 V CB 1.586 33.420 31.823 0.018 0.000 0.985 205 V HN 0.831 nan 8.190 nan 0.000 0.466 206 L N 4.550 125.760 121.223 -0.021 0.000 1.961 206 L HA 0.070 4.410 4.340 -0.001 0.000 0.210 206 L C 1.821 178.654 176.870 -0.061 0.000 1.072 206 L CA 2.155 56.971 54.840 -0.040 0.000 0.749 206 L CB -0.418 41.602 42.059 -0.065 0.000 0.889 206 L HN 0.974 nan 8.230 nan 0.000 0.432 207 G N -0.886 107.879 108.800 -0.059 0.000 2.793 207 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.197 207 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.197 207 G C 0.130 174.981 174.900 -0.082 0.000 2.112 207 G CA 0.106 45.175 45.100 -0.052 0.000 1.556 207 G HN 0.382 nan 8.290 nan 0.000 0.534 208 K N 0.177 120.479 120.400 -0.164 0.000 2.380 208 K HA 0.912 5.232 4.320 -0.001 0.000 0.243 208 K C 1.360 177.846 176.600 -0.190 0.000 1.071 208 K CA 0.082 56.269 56.287 -0.167 0.000 0.942 208 K CB 1.694 34.071 32.500 -0.205 0.000 1.324 208 K HN 0.768 nan 8.250 nan 0.000 0.517 209 A N 0.563 123.282 122.820 -0.169 0.000 1.943 209 A HA 0.201 4.520 4.320 -0.001 0.000 0.213 209 A C 1.285 178.737 177.584 -0.221 0.000 1.181 209 A CA 0.872 52.816 52.037 -0.155 0.000 0.653 209 A CB -1.101 17.838 19.000 -0.101 0.000 0.833 209 A HN 0.760 nan 8.150 nan 0.000 0.451 210 G N -2.252 106.380 108.800 -0.281 0.000 2.744 210 G HA2 0.276 4.235 3.960 -0.001 0.000 0.257 210 G HA3 0.276 4.235 3.960 -0.001 0.000 0.257 210 G C 0.644 175.033 174.900 -0.851 0.000 1.244 210 G CA 0.882 45.709 45.100 -0.455 0.000 0.916 210 G HN 0.907 nan 8.290 nan 0.000 0.564 211 R N -2.104 117.432 120.500 -1.607 0.000 2.147 211 R HA -0.243 4.096 4.340 -0.001 0.000 0.158 211 R C 2.055 178.112 176.300 -0.406 0.000 0.870 211 R CA 2.481 57.796 56.100 -1.307 0.000 1.862 211 R CB -1.789 27.867 30.300 -1.074 0.000 0.805 211 R HN 0.481 nan 8.270 nan 0.000 0.659 212 S N -0.276 115.241 115.700 -0.305 0.000 2.423 212 S HA 0.043 4.512 4.470 -0.001 0.000 0.231 212 S C 1.353 175.924 174.600 -0.048 0.000 1.014 212 S CA 1.118 59.249 58.200 -0.115 0.000 0.965 212 S CB -0.112 63.031 63.200 -0.095 0.000 0.785 212 S HN 0.351 nan 8.310 nan 0.000 0.495 213 R N 0.099 120.533 120.500 -0.109 0.000 2.119 213 R HA 0.059 4.399 4.340 -0.001 0.000 0.222 213 R C 1.763 178.195 176.300 0.220 0.000 1.088 213 R CA 0.662 56.787 56.100 0.041 0.000 0.984 213 R CB -0.805 29.517 30.300 0.038 0.000 0.884 213 R HN 0.506 nan 8.270 nan 0.000 0.447 214 W N 1.158 122.504 121.300 0.076 0.000 2.402 214 W HA 0.029 4.688 4.660 -0.000 0.000 0.286 214 W C 1.686 178.277 176.519 0.121 0.000 1.221 214 W CA 0.299 57.706 57.345 0.103 0.000 1.257 214 W CB -0.801 28.727 29.460 0.113 0.000 1.120 214 W HN -0.003 nan 8.180 nan 0.000 0.551 215 L N 0.345 121.748 121.223 0.300 0.000 2.599 215 L HA 0.245 4.584 4.340 -0.001 0.000 0.230 215 L C 1.672 178.650 176.870 0.180 0.000 1.141 215 L CA 0.751 55.723 54.840 0.221 0.000 0.877 215 L CB -1.164 40.996 42.059 0.168 0.000 1.009 215 L HN 0.191 nan 8.230 nan 0.000 0.447 216 G N 1.225 110.135 108.800 0.183 0.000 2.160 216 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.244 216 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.244 216 G C 0.126 175.107 174.900 0.134 0.000 1.022 216 G CA -0.332 44.861 45.100 0.154 0.000 0.741 216 G HN 0.461 nan 8.290 nan 0.000 0.508 217 R N 0.852 121.425 120.500 0.122 0.000 2.215 217 R HA 0.400 4.740 4.340 -0.001 0.000 0.337 217 R C 0.468 176.829 176.300 0.103 0.000 1.010 217 R CA -0.785 55.386 56.100 0.119 0.000 0.871 217 R CB 1.082 31.440 30.300 0.098 0.000 1.134 217 R HN 0.234 nan 8.270 nan 0.000 0.477 218 R N 2.944 123.528 120.500 0.139 0.000 2.641 218 R HA 0.206 4.546 4.340 -0.001 0.000 0.269 218 R C -2.013 174.330 176.300 0.072 0.000 1.074 218 R CA -1.818 54.356 56.100 0.123 0.000 1.133 218 R CB 0.088 30.493 30.300 0.175 0.000 1.029 218 R HN 0.374 nan 8.270 nan 0.000 0.488 219 P HA -0.093 nan 4.420 nan 0.000 0.264 219 P C -0.783 176.331 177.300 -0.309 0.000 1.179 219 P CA 0.585 63.632 63.100 -0.089 0.000 0.763 219 P CB 0.335 32.000 31.700 -0.058 0.000 0.806 220 H N 1.275 120.001 119.070 -0.574 0.000 2.511 220 H HA 0.480 5.036 4.556 -0.001 0.000 0.328 220 H C -0.659 174.245 175.328 -0.706 0.000 1.044 220 H CA -1.062 54.277 56.048 -1.182 0.000 1.212 220 H CB 1.097 30.388 29.762 -0.784 0.000 1.428 220 H HN 0.231 nan 8.280 nan 0.000 0.483 221 V N 5.382 124.940 119.914 -0.593 0.000 2.483 221 V HA 0.489 4.608 4.120 -0.001 0.000 0.295 221 V C -0.119 175.950 176.094 -0.042 0.000 1.035 221 V CA -0.838 61.370 62.300 -0.153 0.000 0.896 221 V CB 1.228 32.997 31.823 -0.091 0.000 0.986 221 V HN 0.856 nan 8.190 nan 0.000 0.447 222 R N 4.293 124.768 120.500 -0.040 0.000 2.590 222 R HA 0.300 4.640 4.340 -0.001 0.000 0.274 222 R C 1.564 177.730 176.300 -0.225 0.000 1.061 222 R CA 0.578 56.633 56.100 -0.075 0.000 1.081 222 R CB 0.787 31.050 30.300 -0.061 0.000 0.984 222 R HN 1.032 nan 8.270 nan 0.000 0.448 223 G N 2.240 110.758 108.800 -0.469 0.000 2.639 223 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.216 223 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.216 223 G C 0.250 174.898 174.900 -0.421 0.000 1.267 223 G CA 0.695 45.095 45.100 -1.167 0.000 0.801 223 G HN 0.722 nan 8.290 nan 0.000 0.592 224 A N -0.665 122.097 122.820 -0.096 0.000 2.484 224 A HA 0.581 4.900 4.320 -0.001 0.000 0.268 224 A C 1.111 178.668 177.584 -0.045 0.000 1.114 224 A CA 1.119 53.162 52.037 0.010 0.000 0.780 224 A CB -0.183 18.841 19.000 0.040 0.000 1.061 224 A HN 2.103 nan 8.150 nan 0.000 0.505 225 A N 1.969 124.763 122.820 -0.043 0.000 3.937 225 A HA -0.059 4.260 4.320 -0.001 0.000 0.181 225 A C 0.463 178.016 177.584 -0.052 0.000 1.060 225 A CA 0.730 52.736 52.037 -0.051 0.000 1.989 225 A CB -2.020 16.941 19.000 -0.065 0.000 0.546 225 A HN 0.704 nan 8.150 nan 0.000 0.616 226 M N -0.418 119.147 119.600 -0.059 0.000 2.653 226 M HA 0.483 4.963 4.480 -0.001 0.000 0.262 226 M C 0.200 176.495 176.300 -0.008 0.000 1.002 226 M CA -0.695 54.582 55.300 -0.037 0.000 1.084 226 M CB 0.685 33.254 32.600 -0.051 0.000 1.511 226 M HN 0.375 nan 8.290 nan 0.000 0.612 227 N N -0.566 118.135 118.700 0.002 0.000 2.402 227 N HA 0.343 5.082 4.740 -0.001 0.000 0.294 227 N C -2.281 173.240 175.510 0.018 0.000 1.203 227 N CA -1.471 51.584 53.050 0.009 0.000 0.838 227 N CB 1.483 39.971 38.487 0.002 0.000 1.306 227 N HN 0.215 nan 8.380 nan 0.000 0.510 228 P HA -0.167 nan 4.420 nan 0.000 0.216 228 P C 1.187 178.484 177.300 -0.005 0.000 1.150 228 P CA 1.011 64.117 63.100 0.010 0.000 0.837 228 P CB 0.129 31.833 31.700 0.006 0.000 0.786 229 V N -0.826 119.085 119.914 -0.006 0.000 2.453 229 V HA -0.247 3.873 4.120 -0.001 0.000 0.252 229 V C 1.761 177.841 176.094 -0.022 0.000 1.068 229 V CA 2.200 64.492 62.300 -0.013 0.000 1.070 229 V CB -1.420 30.398 31.823 -0.009 0.000 0.664 229 V HN 0.120 nan 8.190 nan 0.000 0.461 230 D N -1.691 118.702 120.400 -0.013 0.000 2.216 230 D HA 0.068 4.708 4.640 -0.001 0.000 0.208 230 D C 0.892 177.179 176.300 -0.021 0.000 0.960 230 D CA 1.141 55.130 54.000 -0.017 0.000 0.861 230 D CB 0.189 40.987 40.800 -0.003 0.000 0.985 230 D HN 0.597 nan 8.370 nan 0.000 0.493 231 H N -1.456 117.530 119.070 -0.139 0.000 3.064 231 H HA 0.138 4.694 4.556 -0.001 0.000 0.352 231 H C -2.202 173.033 175.328 -0.155 0.000 1.260 231 H CA -1.191 54.734 56.048 -0.205 0.000 1.160 231 H CB 2.537 32.173 29.762 -0.211 0.000 1.879 231 H HN -0.351 nan 8.280 nan 0.000 0.544 232 P HA -0.094 nan 4.420 nan 0.000 0.214 232 P C 0.067 177.440 177.300 0.123 0.000 1.163 232 P CA 1.418 64.354 63.100 -0.274 0.000 0.883 232 P CB 0.109 31.517 31.700 -0.486 0.000 0.788 233 H N -1.239 117.988 119.070 0.261 0.000 2.598 233 H HA 0.422 4.978 4.556 -0.001 0.000 0.371 233 H C 0.711 176.139 175.328 0.167 0.000 1.468 233 H CA -0.340 55.830 56.048 0.203 0.000 1.454 233 H CB -0.208 29.647 29.762 0.154 0.000 1.579 233 H HN 0.197 nan 8.280 nan 0.000 0.611 234 G N -1.221 107.690 108.800 0.185 0.000 2.674 234 G HA2 0.310 4.269 3.960 -0.001 0.000 0.686 234 G HA3 0.310 4.269 3.960 -0.001 0.000 0.686 234 G C 0.152 175.082 174.900 0.051 0.000 1.195 234 G CA -0.387 44.764 45.100 0.085 0.000 0.776 234 G HN 1.234 nan 8.290 nan 0.000 0.654 235 G N 0.593 109.407 108.800 0.024 0.000 2.528 235 G HA2 0.408 4.367 3.960 -0.001 0.000 0.262 235 G HA3 0.408 4.367 3.960 -0.001 0.000 0.262 235 G C 2.060 176.965 174.900 0.009 0.000 1.200 235 G CA 1.879 46.987 45.100 0.013 0.000 0.951 235 G HN 3.021 nan 8.290 nan 0.000 0.566 236 G N -0.428 108.376 108.800 0.006 0.000 2.402 236 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.300 236 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.300 236 G C 0.511 175.410 174.900 -0.002 0.000 0.987 236 G CA 1.961 47.062 45.100 0.002 0.000 0.881 236 G HN 0.953 nan 8.290 nan 0.000 0.512 237 E N -0.903 119.295 120.200 -0.003 0.000 2.622 237 E HA 0.601 4.951 4.350 -0.001 0.000 0.255 237 E C 1.246 177.841 176.600 -0.007 0.000 1.313 237 E CA 0.533 56.930 56.400 -0.006 0.000 1.011 237 E CB 0.879 30.575 29.700 -0.006 0.000 1.173 237 E HN 1.023 nan 8.360 nan 0.000 0.601 238 G N -0.182 108.613 108.800 -0.009 0.000 1.920 238 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.210 238 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.210 238 G C -0.303 174.589 174.900 -0.013 0.000 1.302 238 G CA -0.316 44.777 45.100 -0.011 0.000 1.333 238 G HN 0.332 nan 8.290 nan 0.000 0.452 239 R N 0.139 120.630 120.500 -0.016 0.000 2.710 239 R HA 0.698 5.038 4.340 -0.001 0.000 0.270 239 R C -0.837 175.449 176.300 -0.023 0.000 1.021 239 R CA -0.005 56.083 56.100 -0.020 0.000 0.889 239 R CB 1.909 32.196 30.300 -0.021 0.000 1.243 239 R HN 1.185 nan 8.270 nan 0.000 0.464 240 A N 1.931 124.733 122.820 -0.029 0.000 2.325 240 A HA 0.680 4.999 4.320 -0.001 0.000 0.333 240 A C -2.126 175.425 177.584 -0.054 0.000 1.155 240 A CA -1.160 50.855 52.037 -0.038 0.000 0.814 240 A CB 0.815 19.794 19.000 -0.035 0.000 1.206 240 A HN 0.489 nan 8.150 nan 0.000 0.482 241 P HA 0.445 nan 4.420 nan 0.000 0.226 241 P C 0.206 177.436 177.300 -0.117 0.000 1.845 241 P CA -0.523 62.531 63.100 -0.077 0.000 1.092 241 P CB 0.698 32.366 31.700 -0.053 0.000 1.851 242 R N 0.872 121.259 120.500 -0.188 0.000 3.596 242 R HA -0.251 4.089 4.340 -0.001 0.000 0.259 242 R C 1.308 177.532 176.300 -0.127 0.000 0.674 242 R CA 2.946 58.872 56.100 -0.290 0.000 1.213 242 R CB -2.261 27.830 30.300 -0.350 0.000 0.823 242 R HN 0.547 nan 8.270 nan 0.000 0.604 243 G N 0.576 109.322 108.800 -0.089 0.000 2.148 243 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.157 243 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.157 243 G C -0.204 174.681 174.900 -0.025 0.000 1.012 243 G CA 0.655 45.730 45.100 -0.041 0.000 0.677 243 G HN 0.639 nan 8.290 nan 0.000 0.506 244 R N -0.870 119.607 120.500 -0.038 0.000 1.324 244 R HA -0.073 4.266 4.340 -0.001 0.000 0.434 244 R C -2.872 173.440 176.300 0.021 0.000 1.325 244 R CA 0.524 56.618 56.100 -0.010 0.000 1.172 244 R CB -1.307 28.991 30.300 -0.003 0.000 3.276 244 R HN 0.331 nan 8.270 nan 0.000 0.517 245 P HA 0.448 nan 4.420 nan 0.000 0.285 245 P C -2.679 174.682 177.300 0.102 0.000 1.280 245 P CA -1.808 61.319 63.100 0.046 0.000 0.862 245 P CB 0.823 32.553 31.700 0.050 0.000 1.153 246 P HA 0.191 nan 4.420 nan 0.000 0.261 246 P C -0.689 176.768 177.300 0.262 0.000 1.173 246 P CA 0.819 64.070 63.100 0.250 0.000 0.760 246 P CB 0.001 31.798 31.700 0.161 0.000 0.783 247 A N 2.472 125.463 122.820 0.285 0.000 2.532 247 A HA 0.715 5.034 4.320 -0.001 0.000 0.290 247 A C -0.208 177.114 177.584 -0.437 0.000 1.143 247 A CA -0.423 51.549 52.037 -0.108 0.000 0.728 247 A CB 1.152 20.058 19.000 -0.157 0.000 1.317 247 A HN 0.477 nan 8.150 nan 0.000 0.414 248 S N -0.055 115.220 115.700 -0.709 0.000 2.646 248 S HA 0.534 5.003 4.470 -0.001 0.000 0.276 248 S C -2.111 171.839 174.600 -1.083 0.000 1.222 248 S CA -1.029 56.566 58.200 -1.010 0.000 1.014 248 S CB 0.959 62.920 63.200 -2.064 0.000 0.991 248 S HN 0.323 nan 8.310 nan 0.000 0.533 249 P HA -0.075 nan 4.420 nan 0.000 0.221 249 P C 0.378 176.974 177.300 -1.175 0.000 1.141 249 P CA 1.244 63.561 63.100 -1.304 0.000 0.794 249 P CB -0.021 30.766 31.700 -1.521 0.000 0.764 250 W N -2.114 118.872 121.300 -0.522 0.000 3.220 250 W HA 0.444 5.103 4.660 -0.001 0.000 0.328 250 W C 1.117 177.449 176.519 -0.313 0.000 1.205 250 W CA 0.563 57.709 57.345 -0.332 0.000 1.773 250 W CB -0.410 28.953 29.460 -0.161 0.000 1.086 250 W HN 0.134 nan 8.180 nan 0.000 0.622 251 G N 0.468 109.069 108.800 -0.333 0.000 2.176 251 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.232 251 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.232 251 G C 0.018 174.888 174.900 -0.051 0.000 0.986 251 G CA -0.109 44.885 45.100 -0.177 0.000 0.643 251 G HN 0.224 nan 8.290 nan 0.000 0.522 252 W N 1.249 122.599 121.300 0.083 0.000 2.381 252 W HA 0.747 5.406 4.660 -0.001 0.000 0.329 252 W C 0.248 176.808 176.519 0.070 0.000 1.157 252 W CA -1.247 56.145 57.345 0.079 0.000 1.240 252 W CB 0.359 29.875 29.460 0.094 0.000 1.199 252 W HN 0.152 nan 8.180 nan 0.000 0.579 253 Q N 1.228 121.257 119.800 0.383 0.000 2.392 253 Q HA 0.053 4.393 4.340 -0.001 0.000 0.262 253 Q C 0.385 176.627 176.000 0.402 0.000 1.003 253 Q CA 0.499 56.466 55.803 0.272 0.000 0.888 253 Q CB 1.251 30.101 28.738 0.187 0.000 1.260 253 Q HN 0.606 nan 8.270 nan 0.000 0.435 254 T N 0.338 115.070 114.554 0.296 0.000 3.087 254 T HA 0.092 4.442 4.350 -0.001 0.000 0.283 254 T C -0.909 173.921 174.700 0.217 0.000 0.956 254 T CA -0.371 61.934 62.100 0.342 0.000 0.894 254 T CB 0.354 69.405 68.868 0.305 0.000 1.160 254 T HN 0.401 nan 8.240 nan 0.000 0.532 255 K N 0.614 121.111 120.400 0.162 0.000 2.299 255 K HA 0.732 5.051 4.320 -0.001 0.000 0.268 255 K C 1.165 177.823 176.600 0.097 0.000 1.075 255 K CA -0.217 56.138 56.287 0.114 0.000 0.936 255 K CB 0.657 33.210 32.500 0.089 0.000 1.228 255 K HN 0.036 nan 8.250 nan 0.000 0.454 256 G N 2.267 111.119 108.800 0.086 0.000 2.304 256 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.252 256 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.252 256 G C -0.068 174.866 174.900 0.057 0.000 1.014 256 G CA -0.009 45.129 45.100 0.063 0.000 0.619 256 G HN 0.602 nan 8.290 nan 0.000 0.525 257 L N 2.067 123.335 121.223 0.075 0.000 2.742 257 L HA 0.145 4.485 4.340 -0.001 0.000 0.275 257 L C 0.885 177.764 176.870 0.016 0.000 1.141 257 L CA 0.247 55.120 54.840 0.056 0.000 0.987 257 L CB -0.025 42.088 42.059 0.090 0.000 1.319 257 L HN 0.231 nan 8.230 nan 0.000 0.478 258 K N 3.078 123.481 120.400 0.004 0.000 2.489 258 K HA -0.029 4.291 4.320 -0.001 0.000 0.278 258 K C 0.707 177.280 176.600 -0.045 0.000 1.000 258 K CA 0.178 56.455 56.287 -0.016 0.000 1.012 258 K CB 0.947 33.441 32.500 -0.011 0.000 0.903 258 K HN 0.585 nan 8.250 nan 0.000 0.485 259 T N 1.512 116.026 114.554 -0.066 0.000 2.964 259 T HA 0.009 4.359 4.350 -0.001 0.000 0.250 259 T C 0.284 174.927 174.700 -0.095 0.000 0.982 259 T CA -0.151 61.882 62.100 -0.112 0.000 0.959 259 T CB 0.251 69.021 68.868 -0.165 0.000 1.141 259 T HN 0.535 nan 8.240 nan 0.000 0.494 260 R N 3.157 123.618 120.500 -0.065 0.000 2.585 260 R HA 0.062 4.401 4.340 -0.001 0.000 0.275 260 R C 0.329 176.600 176.300 -0.048 0.000 1.018 260 R CA -0.003 56.066 56.100 -0.052 0.000 1.072 260 R CB 0.402 30.682 30.300 -0.033 0.000 0.953 260 R HN 0.213 nan 8.270 nan 0.000 0.419 261 K N 3.907 124.279 120.400 -0.045 0.000 2.436 261 K HA -0.068 4.252 4.320 -0.001 0.000 0.275 261 K C 0.711 177.294 176.600 -0.028 0.000 0.999 261 K CA -0.151 56.112 56.287 -0.039 0.000 0.980 261 K CB 0.888 33.366 32.500 -0.037 0.000 0.919 261 K HN 0.760 nan 8.250 nan 0.000 0.484 262 R N 2.638 123.122 120.500 -0.026 0.000 2.061 262 R HA -0.089 4.250 4.340 -0.001 0.000 0.230 262 R C 1.049 177.338 176.300 -0.020 0.000 1.140 262 R CA 1.583 57.670 56.100 -0.022 0.000 0.940 262 R CB 0.054 30.342 30.300 -0.020 0.000 0.839 262 R HN 0.729 nan 8.270 nan 0.000 0.429 263 R N 0.817 121.306 120.500 -0.018 0.000 2.555 263 R HA 0.132 4.472 4.340 -0.001 0.000 0.272 263 R C -0.226 176.068 176.300 -0.010 0.000 1.089 263 R CA -0.140 55.950 56.100 -0.016 0.000 1.126 263 R CB 0.200 30.491 30.300 -0.015 0.000 1.250 263 R HN 0.058 nan 8.270 nan 0.000 0.551 264 K N 1.838 122.234 120.400 -0.007 0.000 2.511 264 K HA -0.025 4.294 4.320 -0.001 0.000 0.280 264 K C -1.510 175.101 176.600 0.018 0.000 1.008 264 K CA -1.003 55.288 56.287 0.006 0.000 1.050 264 K CB 0.713 33.217 32.500 0.007 0.000 0.889 264 K HN -0.090 nan 8.250 nan 0.000 0.484 265 P HA -0.084 nan 4.420 nan 0.000 0.225 265 P C -0.071 177.310 177.300 0.136 0.000 1.148 265 P CA 0.730 63.869 63.100 0.065 0.000 0.779 265 P CB 0.259 32.006 31.700 0.078 0.000 0.780 266 S N -0.502 115.283 115.700 0.142 0.000 2.650 266 S HA 0.255 4.725 4.470 -0.001 0.000 0.251 266 S C 0.491 175.145 174.600 0.090 0.000 1.325 266 S CA 0.192 58.518 58.200 0.211 0.000 0.967 266 S CB -0.250 63.027 63.200 0.128 0.000 1.000 266 S HN 0.227 nan 8.310 nan 0.000 0.584 267 S N -0.202 115.538 115.700 0.066 0.000 3.914 267 S HA -0.147 4.323 4.470 -0.001 0.000 0.674 267 S C 0.736 175.218 174.600 -0.197 0.000 1.528 267 S CA 0.154 58.329 58.200 -0.040 0.000 1.636 267 S CB -0.580 62.590 63.200 -0.050 0.000 0.356 267 S HN 0.840 nan 8.310 nan 0.000 1.280 268 R N -1.228 119.101 120.500 -0.284 0.000 3.995 268 R HA -0.257 4.083 4.340 -0.001 0.000 0.445 268 R C 0.567 176.392 176.300 -0.792 0.000 0.997 268 R CA 2.420 58.186 56.100 -0.556 0.000 1.513 268 R CB -1.731 28.108 30.300 -0.768 0.000 2.145 268 R HN 0.665 nan 8.270 nan 0.000 0.533 269 F N -0.666 119.213 119.950 -0.119 0.000 2.880 269 F HA 0.264 4.791 4.527 -0.001 0.000 0.346 269 F C 0.710 176.450 175.800 -0.100 0.000 1.054 269 F CA -0.810 57.096 58.000 -0.156 0.000 1.151 269 F CB 0.591 39.498 39.000 -0.155 0.000 1.066 269 F HN -0.098 nan 8.300 nan 0.000 0.566 270 I N -0.501 120.103 120.570 0.058 0.000 2.750 270 I HA 0.618 4.787 4.170 -0.001 0.000 0.308 270 I C -0.691 175.423 176.117 -0.005 0.000 1.016 270 I CA -1.533 59.786 61.300 0.031 0.000 1.098 270 I CB 1.265 39.282 38.000 0.028 0.000 1.279 270 I HN 0.043 nan 8.210 nan 0.000 0.454 271 I N 3.558 124.127 120.570 -0.001 0.000 2.796 271 I HA 0.827 4.996 4.170 -0.001 0.000 0.277 271 I C 0.076 176.191 176.117 -0.004 0.000 1.331 271 I CA -0.323 60.971 61.300 -0.010 0.000 0.983 271 I CB 0.603 38.594 38.000 -0.015 0.000 1.410 271 I HN 1.143 nan 8.210 nan 0.000 0.561 272 A N 2.140 124.958 122.820 -0.003 0.000 2.436 272 A HA 0.393 4.713 4.320 -0.001 0.000 0.686 272 A C 0.188 177.774 177.584 0.004 0.000 0.139 272 A CA 0.604 52.641 52.037 -0.001 0.000 0.026 272 A CB -0.869 18.129 19.000 -0.003 0.000 3.974 272 A HN 2.076 nan 8.150 nan 0.000 0.548 273 R N 0.000 120.503 120.500 0.005 0.000 2.786 273 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535