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 3ir6_1_C DATA FIRST_RESID 2 DATA SEQUENCE QFLNMFFFDI YPYIAGAVFL IGSWLRYDYG QYTWRAASSQ MLDRKGMNLA DATA SEQUENCE SNLFHIGILG IFVGHFFGML TPHWMYEAWL PIEVKQKMAM FAGGASGVLC DATA SEQUENCE LIGGVLLLKR RLFSPRVRAT TTGADILILS LLVIQCALGL LTIPFSAQHM DATA SEQUENCE DGSEMMKLVG WAQSVVTFHG GASQHLDGVA FIFRLHLVLG MTLFLLFPFS DATA SEQUENCE RLIHIWSVPV EYLTRKYQLV RARH 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.137 176.000 0.229 0.000 1.003 2 Q CA 0.000 55.917 55.803 0.190 0.000 1.022 2 Q CB 0.000 28.828 28.738 0.150 0.000 1.108 3 F N 1.402 121.424 119.950 0.120 0.000 2.060 3 F HA 0.102 4.629 4.527 -0.000 0.000 0.295 3 F C 1.394 177.291 175.800 0.162 0.000 1.120 3 F CA 1.878 59.946 58.000 0.112 0.000 1.205 3 F CB -0.053 38.984 39.000 0.061 0.000 0.986 3 F HN 0.133 nan 8.300 nan 0.000 0.470 4 L N 0.538 121.924 121.223 0.272 0.000 2.127 4 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 4 L C 2.185 179.245 176.870 0.317 0.000 1.089 4 L CA 1.600 56.597 54.840 0.262 0.000 0.757 4 L CB -1.073 41.254 42.059 0.446 0.000 0.899 4 L HN 0.314 nan 8.230 nan 0.000 0.434 5 N N 0.671 119.556 118.700 0.309 0.000 2.058 5 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 5 N C 1.903 177.619 175.510 0.343 0.000 1.037 5 N CA 1.708 54.998 53.050 0.400 0.000 0.848 5 N CB -0.098 38.567 38.487 0.297 0.000 1.021 5 N HN 0.178 nan 8.380 nan 0.000 0.422 6 M N -1.121 118.577 119.600 0.165 0.000 2.319 6 M HA -0.043 4.437 4.480 -0.000 0.000 0.265 6 M C 1.510 177.824 176.300 0.023 0.000 1.068 6 M CA 0.709 56.077 55.300 0.113 0.000 1.118 6 M CB -0.249 32.386 32.600 0.060 0.000 1.395 6 M HN 0.199 nan 8.290 nan 0.000 0.435 7 F N 0.997 120.766 119.950 -0.302 0.000 2.039 7 F HA -0.137 4.390 4.527 -0.000 0.000 0.294 7 F C 1.781 177.410 175.800 -0.285 0.000 1.130 7 F CA 1.538 59.282 58.000 -0.426 0.000 1.189 7 F CB -0.807 37.723 39.000 -0.784 0.000 0.983 7 F HN -0.070 nan 8.300 nan 0.000 0.471 8 F N -0.810 118.815 119.950 -0.543 0.000 2.202 8 F HA -0.213 4.314 4.527 -0.000 0.000 0.301 8 F C 1.688 177.048 175.800 -0.734 0.000 1.082 8 F CA 1.330 58.819 58.000 -0.853 0.000 1.313 8 F CB -0.478 37.854 39.000 -1.113 0.000 1.024 8 F HN -0.028 nan 8.300 nan 0.000 0.495 9 F N -1.952 118.123 119.950 0.209 0.000 2.706 9 F HA 0.144 4.671 4.527 -0.000 0.000 0.308 9 F C 1.264 177.280 175.800 0.360 0.000 1.095 9 F CA -0.092 58.111 58.000 0.338 0.000 1.244 9 F CB -0.053 39.080 39.000 0.221 0.000 1.063 9 F HN -0.168 nan 8.300 nan 0.000 0.582 10 D N -0.742 119.838 120.400 0.299 0.000 2.482 10 D HA 0.274 4.914 4.640 -0.000 0.000 0.251 10 D C 2.025 178.468 176.300 0.237 0.000 1.073 10 D CA 0.713 54.871 54.000 0.262 0.000 0.892 10 D CB 0.794 41.721 40.800 0.212 0.000 1.202 10 D HN 0.183 nan 8.370 nan 0.000 0.496 11 I N -0.596 120.031 120.570 0.095 0.000 3.345 11 I HA -0.066 4.104 4.170 -0.000 0.000 0.258 11 I C 1.991 178.100 176.117 -0.013 0.000 1.134 11 I CA -0.078 61.276 61.300 0.091 0.000 1.457 11 I CB 0.035 38.079 38.000 0.073 0.000 1.425 11 I HN -0.161 nan 8.210 nan 0.000 0.461 12 Y N 3.973 123.976 120.300 -0.495 0.000 2.139 12 Y HA -0.204 4.346 4.550 -0.000 0.000 0.282 12 Y C -0.701 175.070 175.900 -0.215 0.000 1.179 12 Y CA 2.016 59.810 58.100 -0.510 0.000 1.161 12 Y CB -1.703 36.242 38.460 -0.858 0.000 0.970 12 Y HN 0.120 nan 8.280 nan 0.000 0.511 13 P HA -0.210 nan 4.420 nan 0.000 0.219 13 P C 0.921 177.911 177.300 -0.516 0.000 1.146 13 P CA 1.842 64.680 63.100 -0.437 0.000 0.808 13 P CB -0.373 31.097 31.700 -0.384 0.000 0.779 14 Y N -0.645 119.547 120.300 -0.180 0.000 2.475 14 Y HA 0.077 4.627 4.550 -0.000 0.000 0.289 14 Y C 2.621 178.487 175.900 -0.057 0.000 1.121 14 Y CA 0.413 58.449 58.100 -0.107 0.000 1.257 14 Y CB -0.778 37.654 38.460 -0.047 0.000 1.026 14 Y HN -0.155 nan 8.280 nan 0.000 0.555 15 I N -0.823 119.761 120.570 0.023 0.000 2.193 15 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 15 I C 2.523 178.632 176.117 -0.013 0.000 1.084 15 I CA 1.122 62.446 61.300 0.040 0.000 1.365 15 I CB -0.542 37.497 38.000 0.064 0.000 1.064 15 I HN 0.132 nan 8.210 nan 0.000 0.410 16 A N 0.917 123.607 122.820 -0.217 0.000 1.933 16 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 16 A C 2.383 179.978 177.584 0.018 0.000 1.175 16 A CA 1.883 53.833 52.037 -0.145 0.000 0.628 16 A CB -1.346 17.424 19.000 -0.384 0.000 0.814 16 A HN 0.476 nan 8.150 nan 0.000 0.444 17 G N -0.800 107.962 108.800 -0.063 0.000 2.421 17 G HA2 0.093 4.053 3.960 -0.000 0.000 0.217 17 G HA3 0.093 4.053 3.960 -0.000 0.000 0.217 17 G C 1.656 176.693 174.900 0.229 0.000 1.143 17 G CA 1.225 46.352 45.100 0.045 0.000 0.784 17 G HN 0.736 nan 8.290 nan 0.000 0.541 18 A N 0.213 123.147 122.820 0.190 0.000 1.897 18 A HA 0.157 4.477 4.320 -0.000 0.000 0.215 18 A C 2.564 180.276 177.584 0.213 0.000 1.181 18 A CA 1.617 53.779 52.037 0.208 0.000 0.620 18 A CB -0.527 18.583 19.000 0.182 0.000 0.821 18 A HN 0.213 nan 8.150 nan 0.000 0.443 19 V N -0.874 119.173 119.914 0.221 0.000 2.358 19 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 19 V C 2.290 178.536 176.094 0.253 0.000 1.047 19 V CA 2.012 64.460 62.300 0.245 0.000 1.035 19 V CB -1.034 30.963 31.823 0.290 0.000 0.658 19 V HN 0.645 nan 8.190 nan 0.000 0.452 20 F N 0.542 120.583 119.950 0.153 0.000 2.069 20 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 20 F C 2.018 177.955 175.800 0.229 0.000 1.113 20 F CA 1.774 59.880 58.000 0.177 0.000 1.214 20 F CB -0.342 38.772 39.000 0.190 0.000 0.978 20 F HN 0.009 nan 8.300 nan 0.000 0.474 21 L N -0.377 120.893 121.223 0.078 0.000 1.973 21 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 21 L C 2.503 179.416 176.870 0.072 0.000 1.073 21 L CA 1.409 56.245 54.840 -0.007 0.000 0.746 21 L CB -0.936 41.239 42.059 0.195 0.000 0.891 21 L HN 0.212 nan 8.230 nan 0.000 0.433 22 I N 0.606 121.264 120.570 0.147 0.000 2.361 22 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 22 I C 2.228 178.417 176.117 0.120 0.000 1.133 22 I CA 1.387 62.775 61.300 0.146 0.000 1.413 22 I CB -0.597 37.460 38.000 0.095 0.000 1.073 22 I HN 0.148 nan 8.210 nan 0.000 0.424 23 G N -1.260 107.595 108.800 0.091 0.000 2.421 23 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 23 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 23 G C 1.694 176.634 174.900 0.066 0.000 1.143 23 G CA 0.786 45.912 45.100 0.044 0.000 0.784 23 G HN 0.441 nan 8.290 nan 0.000 0.541 24 S N -0.481 115.253 115.700 0.057 0.000 2.371 24 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 24 S C 1.814 176.533 174.600 0.199 0.000 1.029 24 S CA 0.890 59.166 58.200 0.127 0.000 0.978 24 S CB -0.274 62.874 63.200 -0.087 0.000 0.833 24 S HN 0.601 nan 8.310 nan 0.000 0.466 25 W N 2.630 123.864 121.300 -0.110 0.000 2.353 25 W HA -0.023 4.637 4.660 -0.000 0.000 0.319 25 W C 1.702 178.259 176.519 0.064 0.000 1.207 25 W CA 0.944 58.231 57.345 -0.098 0.000 1.291 25 W CB -1.152 28.248 29.460 -0.099 0.000 1.159 25 W HN 0.228 nan 8.180 nan 0.000 0.478 26 L N 0.493 121.884 121.223 0.279 0.000 2.127 26 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 26 L C 2.775 179.871 176.870 0.377 0.000 1.089 26 L CA 1.915 56.909 54.840 0.257 0.000 0.757 26 L CB -0.744 41.398 42.059 0.138 0.000 0.899 26 L HN -0.020 nan 8.230 nan 0.000 0.434 27 R N -1.361 119.350 120.500 0.352 0.000 2.240 27 R HA -0.160 4.180 4.340 -0.000 0.000 0.203 27 R C 2.184 178.723 176.300 0.398 0.000 1.011 27 R CA 0.601 56.928 56.100 0.379 0.000 1.007 27 R CB -0.017 30.502 30.300 0.365 0.000 0.911 27 R HN 0.306 nan 8.270 nan 0.000 0.468 28 Y N 0.403 120.807 120.300 0.173 0.000 2.365 28 Y HA 0.016 4.566 4.550 -0.000 0.000 0.293 28 Y C 1.119 176.927 175.900 -0.152 0.000 1.119 28 Y CA 1.356 59.328 58.100 -0.213 0.000 1.203 28 Y CB 0.335 38.448 38.460 -0.578 0.000 1.026 28 Y HN 0.067 nan 8.280 nan 0.000 0.549 29 D N -1.414 119.043 120.400 0.095 0.000 2.249 29 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 29 D C 0.498 176.473 176.300 -0.543 0.000 0.962 29 D CA 1.305 55.180 54.000 -0.207 0.000 0.860 29 D CB 0.002 40.681 40.800 -0.202 0.000 0.955 29 D HN 0.442 nan 8.370 nan 0.000 0.505 30 Y N -1.613 118.724 120.300 0.061 0.000 2.588 30 Y HA 0.441 4.991 4.550 -0.000 0.000 0.247 30 Y C 1.517 177.460 175.900 0.071 0.000 1.157 30 Y CA -0.340 57.792 58.100 0.053 0.000 1.215 30 Y CB 1.450 39.945 38.460 0.058 0.000 1.245 30 Y HN -0.083 nan 8.280 nan 0.000 0.534 31 G N -0.710 108.189 108.800 0.166 0.000 4.658 31 G HA2 0.040 4.000 3.960 -0.000 0.000 0.279 31 G HA3 0.040 4.000 3.960 -0.000 0.000 0.279 31 G C 0.830 175.820 174.900 0.150 0.000 0.997 31 G CA -0.119 45.094 45.100 0.189 0.000 0.765 31 G HN -0.081 nan 8.290 nan 0.000 0.442 32 Q N 0.001 119.802 119.800 0.001 0.000 2.133 32 Q HA -0.235 4.105 4.340 -0.000 0.000 0.208 32 Q C 1.651 177.704 176.000 0.088 0.000 0.991 32 Q CA 1.405 57.158 55.803 -0.083 0.000 0.867 32 Q CB -0.247 28.373 28.738 -0.197 0.000 0.911 32 Q HN 0.742 nan 8.270 nan 0.000 0.417 33 Y N 1.122 121.431 120.300 0.015 0.000 2.497 33 Y HA -0.159 4.391 4.550 -0.000 0.000 0.292 33 Y C 2.030 177.971 175.900 0.069 0.000 1.137 33 Y CA 1.567 59.687 58.100 0.033 0.000 1.285 33 Y CB 0.272 38.745 38.460 0.021 0.000 0.991 33 Y HN 0.233 nan 8.280 nan 0.000 0.556 34 T N -3.522 111.083 114.554 0.086 0.000 3.069 34 T HA -0.059 4.291 4.350 -0.000 0.000 0.252 34 T C 0.363 175.110 174.700 0.078 0.000 1.053 34 T CA -0.422 61.698 62.100 0.033 0.000 0.964 34 T CB -0.432 68.498 68.868 0.102 0.000 1.005 34 T HN 0.368 nan 8.240 nan 0.000 0.532 35 W N 5.058 126.313 121.300 -0.076 0.000 2.247 35 W HA 0.401 5.061 4.660 0.000 0.000 0.394 35 W C -0.361 176.128 176.519 -0.050 0.000 0.939 35 W CA -0.756 56.568 57.345 -0.036 0.000 1.548 35 W CB 0.110 29.550 29.460 -0.034 0.000 1.610 35 W HN 0.283 nan 8.180 nan 0.000 0.336 36 R N 2.634 123.123 120.500 -0.018 0.000 2.781 36 R HA 0.596 4.936 4.340 -0.000 0.000 0.269 36 R C -0.345 175.876 176.300 -0.131 0.000 1.025 36 R CA -0.225 55.852 56.100 -0.038 0.000 0.914 36 R CB 0.645 30.892 30.300 -0.088 0.000 1.236 36 R HN 0.137 nan 8.270 nan 0.000 0.465 37 A N 0.678 123.421 122.820 -0.128 0.000 2.123 37 A HA 0.385 4.705 4.320 -0.000 0.000 0.214 37 A C 0.982 178.405 177.584 -0.268 0.000 1.152 37 A CA 0.940 52.812 52.037 -0.274 0.000 0.728 37 A CB -0.614 18.261 19.000 -0.207 0.000 0.814 37 A HN 1.804 nan 8.150 nan 0.000 0.464 38 A N -0.192 122.521 122.820 -0.179 0.000 2.578 38 A HA -0.085 4.235 4.320 -0.000 0.000 0.298 38 A C 0.650 178.152 177.584 -0.137 0.000 1.472 38 A CA 0.808 52.753 52.037 -0.153 0.000 0.734 38 A CB -2.472 16.430 19.000 -0.163 0.000 1.091 38 A HN 1.672 nan 8.150 nan 0.000 0.426 39 S N 0.105 115.737 115.700 -0.114 0.000 2.560 39 S HA 0.445 4.915 4.470 -0.000 0.000 0.284 39 S C 1.374 175.928 174.600 -0.076 0.000 1.327 39 S CA 0.620 58.766 58.200 -0.091 0.000 1.055 39 S CB 0.484 63.642 63.200 -0.071 0.000 0.868 39 S HN 1.907 nan 8.310 nan 0.000 0.506 40 S N 3.285 118.944 115.700 -0.069 0.000 2.603 40 S HA 0.131 4.601 4.470 -0.000 0.000 0.232 40 S C 1.459 176.034 174.600 -0.043 0.000 1.016 40 S CA -0.044 58.121 58.200 -0.058 0.000 0.976 40 S CB -0.217 62.944 63.200 -0.066 0.000 0.921 40 S HN 0.820 nan 8.310 nan 0.000 0.516 41 Q N 1.424 121.201 119.800 -0.039 0.000 2.096 41 Q HA -0.235 4.105 4.340 -0.000 0.000 0.208 41 Q C 2.080 178.067 176.000 -0.021 0.000 0.993 41 Q CA 2.110 57.897 55.803 -0.026 0.000 0.862 41 Q CB -0.335 28.390 28.738 -0.022 0.000 0.915 41 Q HN 0.726 nan 8.270 nan 0.000 0.416 42 M N 0.058 119.645 119.600 -0.022 0.000 2.149 42 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 42 M C 1.746 178.037 176.300 -0.015 0.000 1.064 42 M CA 1.374 56.663 55.300 -0.017 0.000 1.102 42 M CB -0.007 32.582 32.600 -0.019 0.000 1.369 42 M HN 0.313 nan 8.290 nan 0.000 0.408 43 L N -0.596 120.616 121.223 -0.019 0.000 2.201 43 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 43 L C 0.077 176.940 176.870 -0.012 0.000 1.105 43 L CA 0.666 55.496 54.840 -0.016 0.000 0.775 43 L CB -0.285 41.761 42.059 -0.021 0.000 0.913 43 L HN 0.320 nan 8.230 nan 0.000 0.440 44 D N -1.516 118.877 120.400 -0.013 0.000 2.312 44 D HA 0.148 4.788 4.640 -0.000 0.000 0.229 44 D C 0.569 176.865 176.300 -0.006 0.000 1.337 44 D CA -0.302 53.694 54.000 -0.007 0.000 0.964 44 D CB 0.786 41.582 40.800 -0.006 0.000 1.456 44 D HN -0.187 nan 8.370 nan 0.000 0.547 45 R N 1.445 121.944 120.500 -0.003 0.000 2.280 45 R HA 0.067 4.407 4.340 -0.000 0.000 0.207 45 R C 0.414 176.717 176.300 0.005 0.000 1.043 45 R CA 0.169 56.269 56.100 -0.000 0.000 1.006 45 R CB 0.218 30.518 30.300 0.001 0.000 0.885 45 R HN 0.138 nan 8.270 nan 0.000 0.467 46 K N 0.789 121.193 120.400 0.006 0.000 2.453 46 K HA -0.026 4.294 4.320 -0.000 0.000 0.280 46 K C 0.918 177.526 176.600 0.013 0.000 1.045 46 K CA 0.893 57.186 56.287 0.011 0.000 1.059 46 K CB 0.403 32.910 32.500 0.012 0.000 0.901 46 K HN 0.425 nan 8.250 nan 0.000 0.475 47 G N 3.310 112.120 108.800 0.017 0.000 2.180 47 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.263 47 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.263 47 G C 0.953 175.867 174.900 0.023 0.000 0.989 47 G CA 0.469 45.582 45.100 0.021 0.000 0.692 47 G HN 0.494 nan 8.290 nan 0.000 0.526 48 M N -0.052 119.559 119.600 0.019 0.000 2.236 48 M HA 0.038 4.518 4.480 -0.000 0.000 0.266 48 M C 2.261 178.583 176.300 0.036 0.000 1.070 48 M CA 1.108 56.421 55.300 0.021 0.000 1.137 48 M CB -1.073 31.533 32.600 0.010 0.000 1.378 48 M HN 0.397 nan 8.290 nan 0.000 0.426 49 N N 0.853 119.573 118.700 0.032 0.000 2.013 49 N HA -0.164 4.576 4.740 -0.000 0.000 0.195 49 N C 1.762 177.303 175.510 0.052 0.000 1.051 49 N CA 1.187 54.260 53.050 0.038 0.000 0.851 49 N CB -0.245 38.259 38.487 0.029 0.000 1.044 49 N HN 0.206 nan 8.380 nan 0.000 0.422 50 L N 1.563 122.814 121.223 0.046 0.000 1.932 50 L HA -0.179 4.161 4.340 -0.000 0.000 0.217 50 L C 2.428 179.340 176.870 0.070 0.000 1.077 50 L CA 2.175 57.046 54.840 0.052 0.000 0.765 50 L CB -1.585 40.499 42.059 0.042 0.000 0.888 50 L HN 0.177 nan 8.230 nan 0.000 0.433 51 A N -0.760 122.098 122.820 0.064 0.000 1.881 51 A HA -0.335 3.985 4.320 -0.000 0.000 0.219 51 A C 2.562 180.219 177.584 0.122 0.000 1.215 51 A CA 2.921 55.003 52.037 0.075 0.000 0.648 51 A CB -1.286 17.739 19.000 0.042 0.000 0.832 51 A HN 0.625 nan 8.150 nan 0.000 0.455 52 S N -0.629 115.146 115.700 0.125 0.000 2.382 52 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 52 S C 1.855 176.646 174.600 0.319 0.000 1.027 52 S CA 1.729 60.066 58.200 0.228 0.000 0.991 52 S CB -0.636 62.679 63.200 0.192 0.000 0.823 52 S HN 0.719 nan 8.310 nan 0.000 0.469 53 N N 0.594 119.412 118.700 0.197 0.000 2.120 53 N HA 0.039 4.779 4.740 -0.000 0.000 0.188 53 N C 1.767 177.367 175.510 0.150 0.000 1.024 53 N CA 1.384 54.533 53.050 0.166 0.000 0.852 53 N CB -0.204 38.343 38.487 0.099 0.000 1.003 53 N HN 0.310 nan 8.380 nan 0.000 0.424 54 L N -0.210 121.091 121.223 0.130 0.000 1.970 54 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 54 L C 2.120 179.046 176.870 0.092 0.000 1.071 54 L CA 1.379 56.278 54.840 0.098 0.000 0.751 54 L CB -0.626 41.490 42.059 0.095 0.000 0.889 54 L HN 0.226 nan 8.230 nan 0.000 0.432 55 F N 0.533 120.481 119.950 -0.004 0.000 2.043 55 F HA -0.319 4.208 4.527 -0.000 0.000 0.297 55 F C 2.511 178.241 175.800 -0.116 0.000 1.121 55 F CA 2.172 60.125 58.000 -0.079 0.000 1.199 55 F CB -0.407 38.508 39.000 -0.142 0.000 0.968 55 F HN 0.086 nan 8.300 nan 0.000 0.478 56 H N -0.219 118.871 119.070 0.034 0.000 2.387 56 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 56 H C 2.256 177.511 175.328 -0.123 0.000 1.090 56 H CA 2.187 58.188 56.048 -0.078 0.000 1.332 56 H CB -0.242 29.577 29.762 0.095 0.000 1.386 56 H HN 0.317 nan 8.280 nan 0.000 0.516 57 I N -0.278 120.321 120.570 0.049 0.000 2.439 57 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 57 I C 2.582 178.676 176.117 -0.039 0.000 1.139 57 I CA 0.944 62.255 61.300 0.019 0.000 1.438 57 I CB -0.233 37.791 38.000 0.041 0.000 1.085 57 I HN 0.344 nan 8.210 nan 0.000 0.427 58 G N 1.098 109.839 108.800 -0.098 0.000 2.404 58 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.214 58 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.214 58 G C 1.636 176.427 174.900 -0.182 0.000 1.189 58 G CA 0.364 45.394 45.100 -0.118 0.000 0.789 58 G HN 0.246 nan 8.290 nan 0.000 0.533 59 I N 0.660 121.012 120.570 -0.364 0.000 2.335 59 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 59 I C 2.564 178.580 176.117 -0.169 0.000 1.129 59 I CA 0.980 62.052 61.300 -0.380 0.000 1.402 59 I CB -0.017 37.550 38.000 -0.721 0.000 1.069 59 I HN 0.124 nan 8.210 nan 0.000 0.424 60 L N -0.500 120.657 121.223 -0.109 0.000 2.156 60 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 60 L C 2.492 179.396 176.870 0.056 0.000 1.095 60 L CA 1.140 55.974 54.840 -0.009 0.000 0.770 60 L CB -1.153 40.901 42.059 -0.009 0.000 0.914 60 L HN 0.370 nan 8.230 nan 0.000 0.439 61 G N 0.470 109.282 108.800 0.020 0.000 2.421 61 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 61 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 61 G C 1.507 176.439 174.900 0.054 0.000 1.171 61 G CA 0.503 45.632 45.100 0.049 0.000 0.775 61 G HN 0.113 nan 8.290 nan 0.000 0.543 62 I N 0.465 121.031 120.570 -0.008 0.000 2.069 62 I HA -0.200 3.970 4.170 -0.000 0.000 0.237 62 I C 2.491 178.560 176.117 -0.080 0.000 1.053 62 I CA 1.403 62.654 61.300 -0.082 0.000 1.311 62 I CB -1.399 36.461 38.000 -0.233 0.000 1.030 62 I HN 0.207 nan 8.210 nan 0.000 0.398 63 F N 1.649 121.500 119.950 -0.165 0.000 2.115 63 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 63 F C 2.486 178.287 175.800 0.002 0.000 1.092 63 F CA 1.754 59.697 58.000 -0.095 0.000 1.245 63 F CB -0.405 38.519 39.000 -0.128 0.000 0.995 63 F HN -0.182 nan 8.300 nan 0.000 0.481 64 V N 0.312 120.286 119.914 0.099 0.000 2.295 64 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 64 V C 2.744 178.885 176.094 0.080 0.000 1.049 64 V CA 1.993 64.332 62.300 0.064 0.000 1.024 64 V CB -1.605 30.334 31.823 0.193 0.000 0.648 64 V HN 0.549 nan 8.190 nan 0.000 0.447 65 G N -1.161 107.718 108.800 0.133 0.000 2.480 65 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 65 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 65 G C 1.347 176.327 174.900 0.133 0.000 1.200 65 G CA 1.217 46.419 45.100 0.168 0.000 0.782 65 G HN 0.572 nan 8.290 nan 0.000 0.554 66 H N -0.652 118.369 119.070 -0.082 0.000 2.353 66 H HA -0.080 4.476 4.556 -0.000 0.000 0.298 66 H C 2.018 177.203 175.328 -0.238 0.000 1.103 66 H CA 1.356 57.325 56.048 -0.131 0.000 1.293 66 H CB -0.549 29.140 29.762 -0.122 0.000 1.372 66 H HN 0.390 nan 8.280 nan 0.000 0.501 67 F N -0.076 119.620 119.950 -0.425 0.000 2.031 67 F HA -0.189 4.338 4.527 -0.000 0.000 0.295 67 F C 1.889 177.432 175.800 -0.428 0.000 1.133 67 F CA 1.319 58.950 58.000 -0.614 0.000 1.188 67 F CB -0.490 37.888 39.000 -1.037 0.000 0.974 67 F HN 0.017 nan 8.300 nan 0.000 0.473 68 F N 0.828 120.801 119.950 0.037 0.000 2.293 68 F HA 0.058 4.585 4.527 -0.000 0.000 0.300 68 F C 2.578 178.282 175.800 -0.161 0.000 1.086 68 F CA 0.937 58.903 58.000 -0.058 0.000 1.375 68 F CB -1.575 37.457 39.000 0.052 0.000 1.045 68 F HN 0.088 nan 8.300 nan 0.000 0.516 69 G N -0.170 108.641 108.800 0.017 0.000 2.433 69 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 69 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 69 G C 1.578 176.379 174.900 -0.165 0.000 1.186 69 G CA 0.937 45.996 45.100 -0.068 0.000 0.779 69 G HN 0.311 nan 8.290 nan 0.000 0.543 70 M N -0.211 119.256 119.600 -0.222 0.000 2.414 70 M HA 0.387 4.867 4.480 -0.000 0.000 0.251 70 M C 1.361 177.479 176.300 -0.303 0.000 1.116 70 M CA 0.205 55.357 55.300 -0.247 0.000 1.056 70 M CB 0.595 33.067 32.600 -0.213 0.000 1.388 70 M HN 0.041 nan 8.290 nan 0.000 0.487 71 L N -0.396 120.588 121.223 -0.398 0.000 2.728 71 L HA 0.212 4.552 4.340 -0.000 0.000 0.238 71 L C -0.053 176.614 176.870 -0.338 0.000 1.143 71 L CA 0.113 54.688 54.840 -0.440 0.000 0.937 71 L CB -0.029 41.597 42.059 -0.721 0.000 1.225 71 L HN 0.001 nan 8.230 nan 0.000 0.507 72 T N 2.977 117.367 114.554 -0.273 0.000 2.758 72 T HA 0.322 4.672 4.350 -0.000 0.000 0.285 72 T C -2.236 172.276 174.700 -0.314 0.000 0.981 72 T CA -1.135 60.826 62.100 -0.232 0.000 0.965 72 T CB 1.686 70.466 68.868 -0.147 0.000 0.927 72 T HN -0.020 nan 8.240 nan 0.000 0.448 73 P HA 0.122 nan 4.420 nan 0.000 0.270 73 P C 0.192 177.247 177.300 -0.408 0.000 1.223 73 P CA -0.164 62.764 63.100 -0.286 0.000 0.785 73 P CB 0.933 32.505 31.700 -0.214 0.000 0.923 74 H N 1.289 120.261 119.070 -0.162 0.000 2.321 74 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 74 H C 1.823 177.108 175.328 -0.071 0.000 1.087 74 H CA 2.089 58.088 56.048 -0.082 0.000 1.319 74 H CB -1.000 28.778 29.762 0.027 0.000 1.379 74 H HN 0.618 nan 8.280 nan 0.000 0.501 75 W N 0.351 121.736 121.300 0.141 0.000 2.480 75 W HA -0.071 4.589 4.660 -0.000 0.000 0.257 75 W C -0.216 176.341 176.519 0.063 0.000 1.235 75 W CA 0.324 57.719 57.345 0.083 0.000 1.218 75 W CB -0.869 28.626 29.460 0.058 0.000 1.131 75 W HN 0.096 nan 8.180 nan 0.000 0.606 76 M N 1.564 120.839 119.600 -0.541 0.000 2.497 76 M HA 0.126 4.606 4.480 -0.000 0.000 0.336 76 M C 0.667 176.856 176.300 -0.184 0.000 1.378 76 M CA 0.795 55.808 55.300 -0.479 0.000 1.375 76 M CB -1.160 31.018 32.600 -0.704 0.000 1.337 76 M HN 0.286 nan 8.290 nan 0.000 0.461 77 Y N -0.712 119.573 120.300 -0.025 0.000 3.661 77 Y HA -0.225 4.325 4.550 -0.000 0.000 0.224 77 Y C 0.957 176.932 175.900 0.124 0.000 1.342 77 Y CA 1.161 59.319 58.100 0.097 0.000 1.723 77 Y CB -3.023 35.452 38.460 0.026 0.000 1.546 77 Y HN 0.776 nan 8.280 nan 0.000 0.631 78 E N -0.237 120.034 120.200 0.118 0.000 2.265 78 E HA 0.115 4.465 4.350 -0.000 0.000 0.196 78 E C 2.383 179.040 176.600 0.095 0.000 0.996 78 E CA 2.443 58.908 56.400 0.109 0.000 0.832 78 E CB -0.544 29.243 29.700 0.145 0.000 0.756 78 E HN 2.398 nan 8.360 nan 0.000 0.491 79 A N -0.719 122.178 122.820 0.128 0.000 1.887 79 A HA 0.222 4.542 4.320 -0.000 0.000 0.212 79 A C 2.043 179.577 177.584 -0.084 0.000 1.198 79 A CA 1.086 53.125 52.037 0.004 0.000 0.628 79 A CB -0.479 18.505 19.000 -0.026 0.000 0.847 79 A HN 0.606 nan 8.150 nan 0.000 0.449 80 W N -0.437 120.855 121.300 -0.013 0.000 2.658 80 W HA 0.372 5.032 4.660 -0.000 0.000 0.263 80 W C 0.289 176.789 176.519 -0.031 0.000 1.274 80 W CA 0.284 57.615 57.345 -0.023 0.000 1.343 80 W CB -0.028 29.414 29.460 -0.030 0.000 1.106 80 W HN 0.022 nan 8.180 nan 0.000 0.615 81 L N 1.916 123.238 121.223 0.166 0.000 2.678 81 L HA 0.311 4.651 4.340 -0.000 0.000 0.250 81 L C -2.253 174.635 176.870 0.029 0.000 1.455 81 L CA -1.674 53.208 54.840 0.070 0.000 0.823 81 L CB 0.478 42.555 42.059 0.030 0.000 1.107 81 L HN -0.423 nan 8.230 nan 0.000 0.514 82 P HA 0.034 nan 4.420 nan 0.000 0.272 82 P C 1.223 178.531 177.300 0.014 0.000 1.230 82 P CA -0.387 62.728 63.100 0.024 0.000 0.788 82 P CB 1.790 33.500 31.700 0.016 0.000 0.949 83 I N 1.781 122.365 120.570 0.022 0.000 2.300 83 I HA -0.256 3.914 4.170 -0.000 0.000 0.252 83 I C 2.062 178.184 176.117 0.008 0.000 1.119 83 I CA 2.073 63.378 61.300 0.007 0.000 1.384 83 I CB -0.892 37.133 38.000 0.041 0.000 1.062 83 I HN 0.541 nan 8.210 nan 0.000 0.426 84 E N -0.684 119.528 120.200 0.020 0.000 2.285 84 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 84 E C 1.986 178.606 176.600 0.033 0.000 0.997 84 E CA 0.684 57.100 56.400 0.026 0.000 0.845 84 E CB -0.401 29.316 29.700 0.029 0.000 0.782 84 E HN 0.254 nan 8.360 nan 0.000 0.491 85 V N 1.332 121.262 119.914 0.026 0.000 2.591 85 V HA -0.133 3.987 4.120 -0.000 0.000 0.249 85 V C 2.136 178.253 176.094 0.037 0.000 1.053 85 V CA 1.626 63.946 62.300 0.032 0.000 1.068 85 V CB -0.322 31.516 31.823 0.025 0.000 0.689 85 V HN 0.211 nan 8.190 nan 0.000 0.462 86 K N -0.047 120.364 120.400 0.019 0.000 2.097 86 K HA -0.231 4.089 4.320 -0.000 0.000 0.205 86 K C 2.246 178.860 176.600 0.023 0.000 1.050 86 K CA 1.569 57.862 56.287 0.011 0.000 0.938 86 K CB -0.131 32.353 32.500 -0.026 0.000 0.718 86 K HN 0.466 nan 8.250 nan 0.000 0.442 87 Q N 1.432 121.245 119.800 0.022 0.000 2.079 87 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 87 Q C 1.628 177.672 176.000 0.072 0.000 0.974 87 Q CA 1.536 57.356 55.803 0.029 0.000 0.840 87 Q CB 0.201 28.955 28.738 0.026 0.000 0.898 87 Q HN 0.169 nan 8.270 nan 0.000 0.430 88 K N -0.229 120.237 120.400 0.111 0.000 2.097 88 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 88 K C 2.114 178.873 176.600 0.265 0.000 1.050 88 K CA 1.526 57.944 56.287 0.219 0.000 0.938 88 K CB -0.067 32.542 32.500 0.181 0.000 0.718 88 K HN 0.289 nan 8.250 nan 0.000 0.442 89 M N 0.247 119.939 119.600 0.154 0.000 2.086 89 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 89 M C 2.383 178.764 176.300 0.135 0.000 1.067 89 M CA 1.686 57.070 55.300 0.140 0.000 1.116 89 M CB -0.241 32.410 32.600 0.086 0.000 1.348 89 M HN 0.206 nan 8.290 nan 0.000 0.407 90 A N -0.118 122.756 122.820 0.090 0.000 1.930 90 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 90 A C 2.105 179.710 177.584 0.034 0.000 1.175 90 A CA 1.317 53.392 52.037 0.064 0.000 0.627 90 A CB -0.560 18.456 19.000 0.027 0.000 0.815 90 A HN 0.454 nan 8.150 nan 0.000 0.443 91 M N -2.078 117.522 119.600 0.000 0.000 2.175 91 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 91 M C 1.758 177.876 176.300 -0.304 0.000 1.063 91 M CA 1.542 56.742 55.300 -0.167 0.000 1.119 91 M CB -0.327 32.118 32.600 -0.258 0.000 1.377 91 M HN 0.503 nan 8.290 nan 0.000 0.415 92 F N -0.598 119.370 119.950 0.030 0.000 2.298 92 F HA 0.190 4.717 4.527 -0.000 0.000 0.282 92 F C 2.594 178.411 175.800 0.029 0.000 1.045 92 F CA 0.785 58.801 58.000 0.026 0.000 1.280 92 F CB -0.900 38.112 39.000 0.021 0.000 1.114 92 F HN -0.007 nan 8.300 nan 0.000 0.546 93 A N 0.522 123.478 122.820 0.227 0.000 1.835 93 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 93 A C 2.449 180.094 177.584 0.101 0.000 1.199 93 A CA 1.930 54.052 52.037 0.141 0.000 0.615 93 A CB -1.681 17.391 19.000 0.119 0.000 0.838 93 A HN 0.405 nan 8.150 nan 0.000 0.444 94 G N -0.958 107.898 108.800 0.095 0.000 2.462 94 G HA2 0.038 3.998 3.960 -0.000 0.000 0.220 94 G HA3 0.038 3.998 3.960 -0.000 0.000 0.220 94 G C 1.418 176.351 174.900 0.054 0.000 1.121 94 G CA 1.316 46.467 45.100 0.084 0.000 0.758 94 G HN 0.760 nan 8.290 nan 0.000 0.559 95 G N 0.822 109.639 108.800 0.028 0.000 2.403 95 G HA2 0.135 4.095 3.960 -0.000 0.000 0.216 95 G HA3 0.135 4.095 3.960 -0.000 0.000 0.216 95 G C 1.983 176.890 174.900 0.012 0.000 1.154 95 G CA 1.319 46.415 45.100 -0.008 0.000 0.784 95 G HN 0.576 nan 8.290 nan 0.000 0.538 96 A N 0.723 123.568 122.820 0.041 0.000 1.898 96 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 96 A C 2.652 180.255 177.584 0.032 0.000 1.181 96 A CA 2.078 54.143 52.037 0.047 0.000 0.620 96 A CB -0.599 18.444 19.000 0.072 0.000 0.819 96 A HN 0.275 nan 8.150 nan 0.000 0.442 97 S N -0.400 115.318 115.700 0.031 0.000 2.383 97 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 97 S C 2.026 176.620 174.600 -0.010 0.000 1.030 97 S CA 1.142 59.348 58.200 0.010 0.000 1.002 97 S CB -0.553 62.654 63.200 0.012 0.000 0.829 97 S HN 0.777 nan 8.310 nan 0.000 0.467 98 G N 1.063 109.864 108.800 0.000 0.000 2.418 98 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 98 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 98 G C 1.440 176.341 174.900 0.002 0.000 1.158 98 G CA 1.073 46.171 45.100 -0.004 0.000 0.771 98 G HN 0.440 nan 8.290 nan 0.000 0.545 99 V N 0.478 120.398 119.914 0.010 0.000 2.358 99 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 99 V C 2.836 178.943 176.094 0.022 0.000 1.047 99 V CA 1.189 63.500 62.300 0.018 0.000 1.035 99 V CB -0.415 31.421 31.823 0.021 0.000 0.658 99 V HN 0.219 nan 8.190 nan 0.000 0.452 100 L N -0.321 120.913 121.223 0.017 0.000 1.976 100 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 100 L C 2.656 179.537 176.870 0.018 0.000 1.071 100 L CA 2.282 57.135 54.840 0.020 0.000 0.746 100 L CB -1.263 40.803 42.059 0.012 0.000 0.890 100 L HN 0.522 nan 8.230 nan 0.000 0.432 101 C N -0.559 118.724 119.300 -0.028 0.000 2.367 101 C HA -0.228 4.232 4.460 -0.000 0.000 0.276 101 C C 2.855 177.884 174.990 0.064 0.000 1.195 101 C CA 1.260 60.234 59.018 -0.074 0.000 1.756 101 C CB -1.109 26.526 27.740 -0.175 0.000 2.046 101 C HN 0.566 nan 8.230 nan 0.000 0.453 102 L N 1.041 122.295 121.223 0.051 0.000 2.043 102 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 102 L C 2.181 179.102 176.870 0.084 0.000 1.075 102 L CA 2.058 56.944 54.840 0.076 0.000 0.752 102 L CB -0.847 41.241 42.059 0.048 0.000 0.891 102 L HN 0.478 nan 8.230 nan 0.000 0.432 103 I N -0.922 119.690 120.570 0.071 0.000 2.202 103 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 103 I C 2.488 178.657 176.117 0.086 0.000 1.091 103 I CA 1.218 62.558 61.300 0.067 0.000 1.368 103 I CB -1.114 36.918 38.000 0.054 0.000 1.058 103 I HN 0.385 nan 8.210 nan 0.000 0.410 104 G N 0.572 109.444 108.800 0.121 0.000 2.421 104 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 104 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 104 G C 1.729 176.718 174.900 0.149 0.000 1.171 104 G CA 0.839 46.033 45.100 0.156 0.000 0.775 104 G HN 0.488 nan 8.290 nan 0.000 0.543 105 G N 0.545 109.502 108.800 0.261 0.000 2.514 105 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 105 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 105 G C 1.808 176.715 174.900 0.013 0.000 1.198 105 G CA 1.416 46.608 45.100 0.153 0.000 0.780 105 G HN 0.321 nan 8.290 nan 0.000 0.565 106 V N 0.910 120.854 119.914 0.050 0.000 2.332 106 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 106 V C 2.975 179.082 176.094 0.022 0.000 1.055 106 V CA 1.728 64.047 62.300 0.032 0.000 1.038 106 V CB -0.442 31.409 31.823 0.047 0.000 0.651 106 V HN 0.359 nan 8.190 nan 0.000 0.450 107 L N -0.944 120.297 121.223 0.029 0.000 2.046 107 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 107 L C 2.381 179.248 176.870 -0.005 0.000 1.077 107 L CA 1.493 56.349 54.840 0.026 0.000 0.747 107 L CB -0.521 41.559 42.059 0.035 0.000 0.896 107 L HN 0.289 nan 8.230 nan 0.000 0.432 108 L N -0.877 120.318 121.223 -0.047 0.000 2.083 108 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 108 L C 2.500 179.301 176.870 -0.114 0.000 1.083 108 L CA 0.721 55.499 54.840 -0.104 0.000 0.752 108 L CB -0.363 41.566 42.059 -0.217 0.000 0.899 108 L HN 0.262 nan 8.230 nan 0.000 0.433 109 L N 0.083 121.243 121.223 -0.105 0.000 2.109 109 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 109 L C 2.513 179.319 176.870 -0.106 0.000 1.086 109 L CA 1.701 56.473 54.840 -0.114 0.000 0.760 109 L CB -0.577 41.431 42.059 -0.085 0.000 0.910 109 L HN 0.114 nan 8.230 nan 0.000 0.437 110 K N -0.470 119.922 120.400 -0.013 0.000 2.032 110 K HA -0.267 4.053 4.320 -0.000 0.000 0.209 110 K C 2.421 179.052 176.600 0.051 0.000 1.048 110 K CA 1.755 58.104 56.287 0.104 0.000 0.927 110 K CB -0.182 32.420 32.500 0.171 0.000 0.712 110 K HN 0.307 nan 8.250 nan 0.000 0.441 111 R N 0.781 121.286 120.500 0.009 0.000 2.082 111 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 111 R C 2.488 178.742 176.300 -0.076 0.000 1.136 111 R CA 1.964 58.060 56.100 -0.008 0.000 0.935 111 R CB -0.296 29.993 30.300 -0.020 0.000 0.842 111 R HN 0.143 nan 8.270 nan 0.000 0.430 112 R N 0.276 120.701 120.500 -0.125 0.000 2.117 112 R HA -0.129 4.211 4.340 -0.000 0.000 0.243 112 R C 2.129 178.297 176.300 -0.219 0.000 1.143 112 R CA 1.713 57.721 56.100 -0.153 0.000 0.968 112 R CB -0.199 30.004 30.300 -0.160 0.000 0.863 112 R HN 0.332 nan 8.270 nan 0.000 0.444 113 L N -1.138 119.859 121.223 -0.377 0.000 2.249 113 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 113 L C 1.094 177.532 176.870 -0.720 0.000 1.090 113 L CA 0.548 54.991 54.840 -0.661 0.000 0.802 113 L CB 0.081 41.492 42.059 -1.081 0.000 0.947 113 L HN 0.161 nan 8.230 nan 0.000 0.453 114 F N -1.995 117.943 119.950 -0.019 0.000 2.706 114 F HA 0.210 4.737 4.527 0.000 0.000 0.308 114 F C 1.259 177.051 175.800 -0.015 0.000 1.095 114 F CA -0.456 57.535 58.000 -0.015 0.000 1.244 114 F CB 0.059 39.051 39.000 -0.012 0.000 1.063 114 F HN -0.244 nan 8.300 nan 0.000 0.582 115 S N 3.861 119.614 115.700 0.088 0.000 2.409 115 S HA 0.187 4.657 4.470 -0.000 0.000 0.308 115 S C -1.086 173.529 174.600 0.025 0.000 1.080 115 S CA -1.640 56.592 58.200 0.054 0.000 1.081 115 S CB 0.495 63.710 63.200 0.024 0.000 1.009 115 S HN -0.083 nan 8.310 nan 0.000 0.502 116 P HA -0.242 nan 4.420 nan 0.000 0.220 116 P C 1.075 178.376 177.300 0.002 0.000 1.155 116 P CA 1.444 64.556 63.100 0.020 0.000 0.880 116 P CB 0.145 31.860 31.700 0.025 0.000 0.790 117 R N -0.660 119.839 120.500 -0.001 0.000 2.090 117 R HA -0.009 4.331 4.340 -0.000 0.000 0.228 117 R C 2.367 178.655 176.300 -0.021 0.000 1.110 117 R CA 1.015 57.109 56.100 -0.009 0.000 0.973 117 R CB -0.560 29.735 30.300 -0.008 0.000 0.869 117 R HN 0.141 nan 8.270 nan 0.000 0.440 118 V N 0.447 120.345 119.914 -0.027 0.000 2.649 118 V HA -0.106 4.014 4.120 -0.000 0.000 0.248 118 V C 2.174 178.235 176.094 -0.056 0.000 1.054 118 V CA 1.289 63.563 62.300 -0.044 0.000 1.073 118 V CB -0.341 31.451 31.823 -0.051 0.000 0.699 118 V HN 0.146 nan 8.190 nan 0.000 0.463 119 R N 1.656 122.124 120.500 -0.053 0.000 2.090 119 R HA 0.066 4.406 4.340 -0.000 0.000 0.228 119 R C 2.082 178.355 176.300 -0.045 0.000 1.110 119 R CA 1.693 57.755 56.100 -0.065 0.000 0.973 119 R CB -0.919 29.342 30.300 -0.065 0.000 0.869 119 R HN 0.396 nan 8.270 nan 0.000 0.440 120 A N -0.675 122.127 122.820 -0.030 0.000 2.015 120 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 120 A C 1.809 179.379 177.584 -0.024 0.000 1.163 120 A CA 1.793 53.818 52.037 -0.021 0.000 0.646 120 A CB -0.653 18.340 19.000 -0.012 0.000 0.806 120 A HN 0.552 nan 8.150 nan 0.000 0.448 121 T N -4.431 110.105 114.554 -0.030 0.000 3.054 121 T HA 0.224 4.574 4.350 -0.000 0.000 0.255 121 T C 0.694 175.369 174.700 -0.041 0.000 1.035 121 T CA 0.574 62.655 62.100 -0.031 0.000 0.941 121 T CB -0.325 68.526 68.868 -0.030 0.000 1.026 121 T HN 0.213 nan 8.240 nan 0.000 0.533 122 T N 3.057 117.581 114.554 -0.049 0.000 2.828 122 T HA 0.482 4.832 4.350 -0.000 0.000 0.290 122 T C 0.331 175.001 174.700 -0.051 0.000 1.019 122 T CA -0.055 62.009 62.100 -0.060 0.000 1.031 122 T CB 0.903 69.726 68.868 -0.076 0.000 1.001 122 T HN 0.592 nan 8.240 nan 0.000 0.531 123 T N 0.145 114.666 114.554 -0.054 0.000 2.952 123 T HA 0.572 4.922 4.350 -0.000 0.000 0.286 123 T C 1.572 176.246 174.700 -0.043 0.000 1.024 123 T CA -0.262 61.813 62.100 -0.041 0.000 1.029 123 T CB 1.209 70.055 68.868 -0.037 0.000 1.094 123 T HN 0.581 nan 8.240 nan 0.000 0.515 124 G N 0.252 109.033 108.800 -0.031 0.000 2.418 124 G HA2 0.011 3.971 3.960 -0.000 0.000 0.217 124 G HA3 0.011 3.971 3.960 -0.000 0.000 0.217 124 G C 1.725 176.608 174.900 -0.028 0.000 1.158 124 G CA 0.710 45.793 45.100 -0.028 0.000 0.771 124 G HN 1.115 nan 8.290 nan 0.000 0.545 125 A N 1.062 123.870 122.820 -0.020 0.000 1.972 125 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 125 A C 2.038 179.598 177.584 -0.041 0.000 1.169 125 A CA 2.039 54.068 52.037 -0.014 0.000 0.635 125 A CB -0.341 18.661 19.000 0.003 0.000 0.810 125 A HN 0.300 nan 8.150 nan 0.000 0.446 126 D N 0.071 120.434 120.400 -0.061 0.000 2.178 126 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 126 D C 1.832 178.077 176.300 -0.092 0.000 0.980 126 D CA 1.152 55.098 54.000 -0.089 0.000 0.842 126 D CB -0.235 40.504 40.800 -0.101 0.000 0.948 126 D HN 0.570 nan 8.370 nan 0.000 0.472 127 I N 0.168 120.691 120.570 -0.079 0.000 2.333 127 I HA -0.158 4.012 4.170 -0.000 0.000 0.246 127 I C 2.347 178.429 176.117 -0.059 0.000 1.106 127 I CA 0.249 61.499 61.300 -0.082 0.000 1.411 127 I CB -0.080 37.871 38.000 -0.082 0.000 1.082 127 I HN -0.035 nan 8.210 nan 0.000 0.420 128 L N 0.866 122.067 121.223 -0.036 0.000 2.017 128 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 128 L C 2.323 179.186 176.870 -0.011 0.000 1.073 128 L CA 1.885 56.717 54.840 -0.014 0.000 0.745 128 L CB -0.466 41.597 42.059 0.006 0.000 0.894 128 L HN 0.097 nan 8.230 nan 0.000 0.432 129 I N -0.706 119.852 120.570 -0.021 0.000 2.226 129 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 129 I C 2.385 178.480 176.117 -0.036 0.000 1.100 129 I CA 1.331 62.618 61.300 -0.021 0.000 1.374 129 I CB -0.840 37.136 38.000 -0.040 0.000 1.057 129 I HN 0.364 nan 8.210 nan 0.000 0.413 130 L N 0.010 121.189 121.223 -0.074 0.000 2.217 130 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 130 L C 2.475 179.309 176.870 -0.059 0.000 1.107 130 L CA 1.512 56.288 54.840 -0.106 0.000 0.783 130 L CB -0.422 41.538 42.059 -0.166 0.000 0.919 130 L HN 0.034 nan 8.230 nan 0.000 0.442 131 S N -0.652 115.023 115.700 -0.043 0.000 2.371 131 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 131 S C 1.860 176.463 174.600 0.004 0.000 1.029 131 S CA 1.200 59.387 58.200 -0.021 0.000 0.978 131 S CB -0.285 62.901 63.200 -0.023 0.000 0.833 131 S HN 0.422 nan 8.310 nan 0.000 0.466 132 L N 1.054 122.283 121.223 0.010 0.000 2.046 132 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 132 L C 2.188 179.078 176.870 0.033 0.000 1.077 132 L CA 1.021 55.875 54.840 0.024 0.000 0.747 132 L CB -0.621 41.457 42.059 0.032 0.000 0.896 132 L HN 0.280 nan 8.230 nan 0.000 0.432 133 L N -1.100 120.149 121.223 0.043 0.000 2.056 133 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 133 L C 2.524 179.450 176.870 0.093 0.000 1.078 133 L CA 0.748 55.635 54.840 0.077 0.000 0.749 133 L CB -0.471 41.672 42.059 0.140 0.000 0.901 133 L HN 0.025 nan 8.230 nan 0.000 0.433 134 V N 0.061 120.022 119.914 0.078 0.000 2.295 134 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 134 V C 2.297 178.426 176.094 0.060 0.000 1.049 134 V CA 1.857 64.202 62.300 0.075 0.000 1.024 134 V CB -0.194 31.655 31.823 0.044 0.000 0.648 134 V HN 0.290 nan 8.190 nan 0.000 0.447 135 I N -0.302 120.295 120.570 0.045 0.000 2.226 135 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 135 I C 2.616 178.765 176.117 0.054 0.000 1.100 135 I CA 1.750 63.074 61.300 0.040 0.000 1.374 135 I CB -0.289 37.727 38.000 0.027 0.000 1.057 135 I HN 0.348 nan 8.210 nan 0.000 0.413 136 Q N 0.139 119.972 119.800 0.056 0.000 2.170 136 Q HA -0.242 4.098 4.340 -0.000 0.000 0.203 136 Q C 2.287 178.381 176.000 0.157 0.000 0.976 136 Q CA 2.004 57.851 55.803 0.074 0.000 0.858 136 Q CB -0.594 28.152 28.738 0.014 0.000 0.907 136 Q HN 0.593 nan 8.270 nan 0.000 0.433 137 C N -0.630 118.736 119.300 0.110 0.000 2.466 137 C HA 0.199 4.659 4.460 -0.000 0.000 0.278 137 C C 2.671 177.708 174.990 0.077 0.000 1.288 137 C CA 0.932 60.010 59.018 0.100 0.000 1.722 137 C CB -1.324 26.456 27.740 0.067 0.000 2.017 137 C HN 0.669 nan 8.230 nan 0.000 0.488 138 A N 0.260 123.117 122.820 0.063 0.000 1.933 138 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 138 A C 2.198 179.799 177.584 0.029 0.000 1.175 138 A CA 1.625 53.686 52.037 0.040 0.000 0.628 138 A CB -0.676 18.346 19.000 0.037 0.000 0.814 138 A HN 0.663 nan 8.150 nan 0.000 0.444 139 L N -0.771 120.485 121.223 0.054 0.000 1.994 139 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 139 L C 2.904 179.742 176.870 -0.054 0.000 1.071 139 L CA 1.310 56.169 54.840 0.032 0.000 0.745 139 L CB -1.008 41.130 42.059 0.131 0.000 0.892 139 L HN 0.499 nan 8.230 nan 0.000 0.431 140 G N 0.059 108.843 108.800 -0.027 0.000 2.505 140 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 140 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 140 G C 1.583 176.395 174.900 -0.147 0.000 1.145 140 G CA 0.900 45.828 45.100 -0.288 0.000 0.761 140 G HN 0.277 nan 8.290 nan 0.000 0.571 141 L N -0.525 120.667 121.223 -0.052 0.000 2.156 141 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 141 L C 2.495 179.346 176.870 -0.031 0.000 1.095 141 L CA 0.052 54.871 54.840 -0.034 0.000 0.770 141 L CB -0.280 41.773 42.059 -0.010 0.000 0.914 141 L HN 0.122 nan 8.230 nan 0.000 0.439 142 L N -0.141 121.064 121.223 -0.030 0.000 2.465 142 L HA -0.099 4.241 4.340 -0.000 0.000 0.224 142 L C 2.690 179.589 176.870 0.049 0.000 1.145 142 L CA 1.828 56.679 54.840 0.018 0.000 0.834 142 L CB -1.307 40.762 42.059 0.017 0.000 0.944 142 L HN 0.393 nan 8.230 nan 0.000 0.451 143 T N -4.458 110.035 114.554 -0.101 0.000 3.067 143 T HA -0.002 4.348 4.350 -0.000 0.000 0.261 143 T C 1.952 176.690 174.700 0.063 0.000 1.110 143 T CA 0.406 62.388 62.100 -0.197 0.000 1.113 143 T CB -0.273 68.389 68.868 -0.342 0.000 0.917 143 T HN 0.218 nan 8.240 nan 0.000 0.499 144 I N 2.518 123.110 120.570 0.036 0.000 2.179 144 I HA -0.064 4.106 4.170 -0.000 0.000 0.242 144 I C -0.174 175.961 176.117 0.030 0.000 1.088 144 I CA 1.249 62.562 61.300 0.022 0.000 1.357 144 I CB -1.175 36.790 38.000 -0.058 0.000 1.051 144 I HN 0.250 nan 8.210 nan 0.000 0.409 145 P HA -0.166 nan 4.420 nan 0.000 0.222 145 P C 1.574 178.779 177.300 -0.158 0.000 1.147 145 P CA 1.646 64.678 63.100 -0.113 0.000 0.790 145 P CB -0.116 31.468 31.700 -0.195 0.000 0.780 146 F N 0.541 120.476 119.950 -0.025 0.000 2.149 146 F HA -0.036 4.491 4.527 -0.000 0.000 0.294 146 F C 2.694 178.622 175.800 0.213 0.000 1.095 146 F CA 1.241 59.274 58.000 0.055 0.000 1.276 146 F CB -1.095 37.854 39.000 -0.086 0.000 1.023 146 F HN -0.142 nan 8.300 nan 0.000 0.480 147 S N -0.179 115.785 115.700 0.441 0.000 2.442 147 S HA -0.107 4.363 4.470 -0.000 0.000 0.236 147 S C 2.137 176.838 174.600 0.168 0.000 1.007 147 S CA 0.791 59.194 58.200 0.339 0.000 0.965 147 S CB -0.489 62.864 63.200 0.255 0.000 0.773 147 S HN 0.332 nan 8.310 nan 0.000 0.504 148 A N 0.588 123.457 122.820 0.081 0.000 2.172 148 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 148 A C 1.824 179.395 177.584 -0.022 0.000 1.154 148 A CA 0.803 52.844 52.037 0.008 0.000 0.701 148 A CB -0.262 18.713 19.000 -0.042 0.000 0.789 148 A HN 0.532 nan 8.150 nan 0.000 0.465 149 Q N -1.056 118.724 119.800 -0.032 0.000 2.319 149 Q HA 0.076 4.416 4.340 -0.000 0.000 0.202 149 Q C -0.379 175.351 176.000 -0.450 0.000 0.896 149 Q CA 0.257 55.938 55.803 -0.203 0.000 0.942 149 Q CB 0.355 28.964 28.738 -0.215 0.000 1.083 149 Q HN 0.731 nan 8.270 nan 0.000 0.510 150 H N -0.236 118.864 119.070 0.049 0.000 2.616 150 H HA 0.161 4.717 4.556 -0.000 0.000 0.229 150 H C 0.461 175.805 175.328 0.026 0.000 1.418 150 H CA -0.191 55.879 56.048 0.036 0.000 1.248 150 H CB 0.685 30.471 29.762 0.039 0.000 1.822 150 H HN 0.171 nan 8.280 nan 0.000 0.522 151 M N 0.687 120.328 119.600 0.069 0.000 2.629 151 M HA -0.086 4.394 4.480 -0.000 0.000 0.257 151 M C 1.014 177.350 176.300 0.060 0.000 1.071 151 M CA 0.974 56.311 55.300 0.062 0.000 1.077 151 M CB -0.887 31.738 32.600 0.042 0.000 1.423 151 M HN 0.419 nan 8.290 nan 0.000 0.508 152 D N -1.042 119.400 120.400 0.070 0.000 2.355 152 D HA 0.156 4.796 4.640 -0.000 0.000 0.218 152 D C 1.423 177.753 176.300 0.050 0.000 1.004 152 D CA 0.939 54.972 54.000 0.056 0.000 0.880 152 D CB -0.267 40.569 40.800 0.060 0.000 0.911 152 D HN 0.407 nan 8.370 nan 0.000 0.528 153 G N -0.007 108.827 108.800 0.057 0.000 2.157 153 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.248 153 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.248 153 G C 1.286 176.181 174.900 -0.008 0.000 0.979 153 G CA 0.808 45.922 45.100 0.023 0.000 0.650 153 G HN 0.589 nan 8.290 nan 0.000 0.529 154 S N -0.131 115.570 115.700 0.002 0.000 2.370 154 S HA -0.115 4.355 4.470 -0.000 0.000 0.226 154 S C 1.829 176.340 174.600 -0.149 0.000 1.033 154 S CA 1.720 59.886 58.200 -0.055 0.000 1.011 154 S CB -0.158 63.015 63.200 -0.044 0.000 0.852 154 S HN 0.469 nan 8.310 nan 0.000 0.457 155 E N 1.253 121.327 120.200 -0.211 0.000 2.028 155 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 155 E C 2.063 178.453 176.600 -0.350 0.000 0.988 155 E CA 1.295 57.483 56.400 -0.353 0.000 0.799 155 E CB -0.512 28.956 29.700 -0.387 0.000 0.755 155 E HN 0.671 nan 8.360 nan 0.000 0.447 156 M N 0.093 119.544 119.600 -0.247 0.000 2.108 156 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 156 M C 2.300 178.512 176.300 -0.147 0.000 1.066 156 M CA 1.387 56.562 55.300 -0.209 0.000 1.107 156 M CB -0.058 32.465 32.600 -0.127 0.000 1.356 156 M HN 0.062 nan 8.290 nan 0.000 0.406 157 M N 0.710 120.255 119.600 -0.091 0.000 2.149 157 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 157 M C 1.711 177.985 176.300 -0.043 0.000 1.064 157 M CA 1.971 57.257 55.300 -0.024 0.000 1.102 157 M CB -0.325 32.275 32.600 0.001 0.000 1.369 157 M HN 0.179 nan 8.290 nan 0.000 0.408 158 K N -0.662 119.683 120.400 -0.092 0.000 1.984 158 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 158 K C 1.837 178.396 176.600 -0.068 0.000 1.046 158 K CA 1.273 57.521 56.287 -0.065 0.000 0.934 158 K CB -0.460 31.958 32.500 -0.136 0.000 0.717 158 K HN 0.249 nan 8.250 nan 0.000 0.438 159 L N 0.990 122.116 121.223 -0.162 0.000 2.012 159 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 159 L C 2.448 179.320 176.870 0.002 0.000 1.073 159 L CA 1.537 56.307 54.840 -0.115 0.000 0.748 159 L CB -1.301 40.616 42.059 -0.236 0.000 0.891 159 L HN 0.017 nan 8.230 nan 0.000 0.431 160 V N 0.255 120.122 119.914 -0.077 0.000 2.392 160 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 160 V C 2.669 178.684 176.094 -0.132 0.000 1.059 160 V CA 1.798 64.040 62.300 -0.096 0.000 1.051 160 V CB -1.307 30.450 31.823 -0.111 0.000 0.658 160 V HN 0.568 nan 8.190 nan 0.000 0.455 161 G N -1.282 107.406 108.800 -0.186 0.000 2.421 161 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.216 161 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.216 161 G C 1.299 175.791 174.900 -0.680 0.000 1.171 161 G CA 0.870 45.632 45.100 -0.564 0.000 0.775 161 G HN 0.634 nan 8.290 nan 0.000 0.543 162 W N 1.914 122.947 121.300 -0.444 0.000 2.315 162 W HA -0.054 4.606 4.660 0.000 0.000 0.323 162 W C 2.778 179.184 176.519 -0.188 0.000 1.233 162 W CA 2.768 60.002 57.345 -0.185 0.000 1.267 162 W CB -0.569 28.824 29.460 -0.111 0.000 1.160 162 W HN 0.287 nan 8.180 nan 0.000 0.474 163 A N 0.334 123.026 122.820 -0.213 0.000 1.884 163 A HA -0.365 3.955 4.320 -0.000 0.000 0.219 163 A C 1.921 179.197 177.584 -0.513 0.000 1.197 163 A CA 2.487 54.207 52.037 -0.527 0.000 0.637 163 A CB -1.278 17.614 19.000 -0.181 0.000 0.827 163 A HN 0.608 nan 8.150 nan 0.000 0.450 164 Q N -0.503 119.088 119.800 -0.347 0.000 2.170 164 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 164 Q C 2.458 178.294 176.000 -0.273 0.000 0.976 164 Q CA 1.546 57.181 55.803 -0.280 0.000 0.858 164 Q CB -0.150 28.471 28.738 -0.195 0.000 0.907 164 Q HN 0.714 nan 8.270 nan 0.000 0.433 165 S N -0.113 115.400 115.700 -0.312 0.000 2.355 165 S HA -0.120 4.350 4.470 -0.000 0.000 0.222 165 S C 2.090 176.571 174.600 -0.198 0.000 1.031 165 S CA 1.091 59.185 58.200 -0.176 0.000 0.993 165 S CB -0.245 62.927 63.200 -0.046 0.000 0.859 165 S HN 0.151 nan 8.310 nan 0.000 0.453 166 V N 2.443 122.069 119.914 -0.479 0.000 2.231 166 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 166 V C 2.537 178.266 176.094 -0.610 0.000 1.054 166 V CA 2.015 63.937 62.300 -0.629 0.000 1.015 166 V CB -1.095 30.081 31.823 -1.079 0.000 0.638 166 V HN 0.587 nan 8.190 nan 0.000 0.444 167 V N -0.426 119.175 119.914 -0.522 0.000 3.078 167 V HA -0.107 4.013 4.120 -0.000 0.000 0.265 167 V C 1.902 177.913 176.094 -0.137 0.000 1.122 167 V CA 2.069 64.141 62.300 -0.381 0.000 1.141 167 V CB -1.291 30.366 31.823 -0.277 0.000 0.735 167 V HN 0.732 nan 8.190 nan 0.000 0.498 168 T N -4.853 109.681 114.554 -0.033 0.000 3.092 168 T HA 0.332 4.682 4.350 -0.000 0.000 0.258 168 T C 0.412 175.419 174.700 0.511 0.000 1.031 168 T CA -0.099 62.174 62.100 0.288 0.000 0.925 168 T CB -0.611 68.407 68.868 0.250 0.000 1.036 168 T HN 0.530 nan 8.240 nan 0.000 0.544 169 F N 0.825 120.883 119.950 0.180 0.000 3.040 169 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 169 F C 0.038 175.876 175.800 0.062 0.000 0.948 169 F CA -0.057 58.024 58.000 0.135 0.000 1.022 169 F CB -2.941 36.068 39.000 0.014 0.000 1.023 169 F HN 0.438 nan 8.300 nan 0.000 0.742 170 H N -0.264 118.875 119.070 0.115 0.000 2.476 170 H HA 0.603 5.159 4.556 -0.000 0.000 0.328 170 H C 0.833 176.212 175.328 0.085 0.000 1.073 170 H CA -0.080 56.023 56.048 0.091 0.000 1.229 170 H CB 1.235 31.044 29.762 0.079 0.000 1.432 170 H HN 0.349 nan 8.280 nan 0.000 0.477 171 G N 0.949 109.834 108.800 0.142 0.000 2.606 171 G HA2 0.378 4.338 3.960 -0.000 0.000 0.252 171 G HA3 0.378 4.338 3.960 -0.000 0.000 0.252 171 G C 0.857 175.841 174.900 0.140 0.000 1.206 171 G CA -0.073 45.100 45.100 0.122 0.000 0.861 171 G HN 0.988 nan 8.290 nan 0.000 0.561 172 G N -1.035 107.845 108.800 0.134 0.000 2.148 172 G HA2 0.016 3.976 3.960 -0.000 0.000 0.254 172 G HA3 0.016 3.976 3.960 -0.000 0.000 0.254 172 G C 1.401 176.386 174.900 0.141 0.000 0.981 172 G CA 1.177 46.346 45.100 0.115 0.000 0.670 172 G HN 1.741 nan 8.290 nan 0.000 0.528 173 A N 0.602 123.547 122.820 0.209 0.000 2.032 173 A HA 0.073 4.393 4.320 -0.000 0.000 0.221 173 A C 2.654 180.522 177.584 0.472 0.000 1.165 173 A CA 2.736 54.956 52.037 0.305 0.000 0.645 173 A CB -0.727 18.326 19.000 0.088 0.000 0.807 173 A HN 1.784 nan 8.150 nan 0.000 0.453 174 S N -0.789 115.149 115.700 0.396 0.000 2.474 174 S HA -0.176 4.294 4.470 -0.000 0.000 0.235 174 S C 1.725 176.405 174.600 0.134 0.000 0.997 174 S CA 1.121 59.519 58.200 0.331 0.000 0.949 174 S CB -0.378 63.019 63.200 0.328 0.000 0.766 174 S HN 0.705 nan 8.310 nan 0.000 0.517 175 Q N 0.559 120.402 119.800 0.072 0.000 2.124 175 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 175 Q C 1.877 177.832 176.000 -0.075 0.000 0.977 175 Q CA 1.506 57.285 55.803 -0.040 0.000 0.850 175 Q CB -0.340 28.331 28.738 -0.112 0.000 0.901 175 Q HN 0.705 nan 8.270 nan 0.000 0.429 176 H N 0.081 119.181 119.070 0.050 0.000 2.492 176 H HA -0.110 4.446 4.556 -0.000 0.000 0.296 176 H C 1.655 176.951 175.328 -0.053 0.000 1.095 176 H CA 1.008 57.067 56.048 0.018 0.000 1.281 176 H CB 0.088 29.897 29.762 0.078 0.000 1.374 176 H HN 0.281 nan 8.280 nan 0.000 0.545 177 L N 0.589 121.811 121.223 -0.001 0.000 2.591 177 L HA 0.028 4.368 4.340 -0.000 0.000 0.228 177 L C 0.220 177.010 176.870 -0.134 0.000 1.133 177 L CA -0.139 54.597 54.840 -0.173 0.000 0.880 177 L CB -0.015 41.786 42.059 -0.430 0.000 1.033 177 L HN -0.047 nan 8.230 nan 0.000 0.450 178 D N 1.593 121.950 120.400 -0.071 0.000 2.531 178 D HA 0.109 4.749 4.640 -0.000 0.000 0.239 178 D C 1.289 177.559 176.300 -0.050 0.000 1.144 178 D CA 1.477 55.450 54.000 -0.046 0.000 0.869 178 D CB 1.226 42.009 40.800 -0.028 0.000 1.160 178 D HN 0.335 nan 8.370 nan 0.000 0.484 179 G N 1.657 110.438 108.800 -0.031 0.000 2.383 179 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.229 179 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.229 179 G C 0.585 175.470 174.900 -0.024 0.000 1.089 179 G CA 0.124 45.211 45.100 -0.022 0.000 0.640 179 G HN 0.643 nan 8.290 nan 0.000 0.510 180 V N 2.517 122.388 119.914 -0.072 0.000 2.843 180 V HA 0.344 4.464 4.120 -0.000 0.000 0.305 180 V C 1.382 177.534 176.094 0.097 0.000 1.120 180 V CA 0.899 63.161 62.300 -0.062 0.000 1.254 180 V CB 0.645 32.355 31.823 -0.188 0.000 0.901 180 V HN 1.844 nan 8.190 nan 0.000 0.503 181 A N 6.270 129.262 122.820 0.286 0.000 2.531 181 A HA 0.171 4.491 4.320 -0.000 0.000 0.236 181 A C 0.691 178.325 177.584 0.083 0.000 1.062 181 A CA 0.265 52.426 52.037 0.207 0.000 0.760 181 A CB -0.249 18.829 19.000 0.129 0.000 0.995 181 A HN 1.060 nan 8.150 nan 0.000 0.501 182 F N 2.795 122.667 119.950 -0.131 0.000 2.087 182 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 182 F C 1.714 177.358 175.800 -0.260 0.000 1.100 182 F CA 2.272 60.180 58.000 -0.153 0.000 1.226 182 F CB -0.320 38.606 39.000 -0.123 0.000 0.983 182 F HN 0.615 nan 8.300 nan 0.000 0.479 183 I N 0.100 120.349 120.570 -0.534 0.000 2.143 183 I HA -0.381 3.789 4.170 -0.000 0.000 0.245 183 I C 2.149 177.879 176.117 -0.645 0.000 1.068 183 I CA 1.867 62.714 61.300 -0.756 0.000 1.326 183 I CB -0.979 36.263 38.000 -1.264 0.000 1.028 183 I HN 0.113 nan 8.210 nan 0.000 0.412 184 F N 0.815 120.533 119.950 -0.388 0.000 2.171 184 F HA -0.162 4.365 4.527 0.000 0.000 0.300 184 F C 2.555 178.170 175.800 -0.307 0.000 1.090 184 F CA 1.361 59.184 58.000 -0.295 0.000 1.293 184 F CB -0.958 37.874 39.000 -0.280 0.000 1.013 184 F HN 0.025 nan 8.300 nan 0.000 0.486 185 R N 0.508 120.867 120.500 -0.236 0.000 2.083 185 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 185 R C 2.310 178.460 176.300 -0.250 0.000 1.137 185 R CA 1.326 57.278 56.100 -0.247 0.000 0.951 185 R CB -1.302 28.817 30.300 -0.301 0.000 0.851 185 R HN 0.362 nan 8.270 nan 0.000 0.434 186 L N -0.545 120.383 121.223 -0.493 0.000 2.046 186 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 186 L C 2.586 179.349 176.870 -0.178 0.000 1.077 186 L CA 1.522 56.124 54.840 -0.397 0.000 0.747 186 L CB -0.608 41.189 42.059 -0.436 0.000 0.896 186 L HN 0.248 nan 8.230 nan 0.000 0.432 187 H N 0.238 119.185 119.070 -0.204 0.000 2.357 187 H HA -0.112 4.444 4.556 -0.000 0.000 0.301 187 H C 2.191 177.497 175.328 -0.035 0.000 1.082 187 H CA 1.511 57.504 56.048 -0.092 0.000 1.342 187 H CB 0.060 29.788 29.762 -0.058 0.000 1.389 187 H HN 0.136 nan 8.280 nan 0.000 0.511 188 L N -0.868 120.345 121.223 -0.017 0.000 2.093 188 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 188 L C 2.417 179.287 176.870 0.000 0.000 1.085 188 L CA 0.935 55.749 54.840 -0.043 0.000 0.755 188 L CB -0.399 41.557 42.059 -0.171 0.000 0.904 188 L HN 0.219 nan 8.230 nan 0.000 0.435 189 V N -0.102 119.773 119.914 -0.064 0.000 2.283 189 V HA -0.253 3.867 4.120 -0.000 0.000 0.243 189 V C 2.323 178.421 176.094 0.007 0.000 1.039 189 V CA 1.415 63.654 62.300 -0.101 0.000 1.016 189 V CB -0.254 31.297 31.823 -0.454 0.000 0.650 189 V HN 0.294 nan 8.190 nan 0.000 0.449 190 L N 1.076 122.258 121.223 -0.067 0.000 2.191 190 L HA 0.006 4.346 4.340 -0.000 0.000 0.212 190 L C 2.192 179.064 176.870 0.002 0.000 1.103 190 L CA 2.250 57.076 54.840 -0.024 0.000 0.769 190 L CB -1.119 40.904 42.059 -0.060 0.000 0.908 190 L HN 0.269 nan 8.230 nan 0.000 0.438 191 G N -0.802 107.964 108.800 -0.056 0.000 2.404 191 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 191 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 191 G C 1.520 176.526 174.900 0.177 0.000 1.174 191 G CA 0.843 45.934 45.100 -0.014 0.000 0.780 191 G HN 0.393 nan 8.290 nan 0.000 0.537 192 M N 0.753 120.464 119.600 0.186 0.000 2.296 192 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 192 M C 2.545 178.968 176.300 0.206 0.000 1.064 192 M CA 1.211 56.621 55.300 0.182 0.000 1.109 192 M CB -0.314 32.325 32.600 0.065 0.000 1.396 192 M HN 0.099 nan 8.290 nan 0.000 0.430 193 T N 0.989 115.708 114.554 0.274 0.000 2.962 193 T HA -0.016 4.334 4.350 -0.000 0.000 0.270 193 T C 1.718 176.557 174.700 0.233 0.000 1.088 193 T CA 0.857 63.144 62.100 0.311 0.000 1.127 193 T CB -0.139 68.909 68.868 0.300 0.000 0.883 193 T HN 0.363 nan 8.240 nan 0.000 0.493 194 L N -0.674 120.659 121.223 0.183 0.000 2.313 194 L HA 0.148 4.488 4.340 -0.000 0.000 0.214 194 L C 1.848 178.785 176.870 0.112 0.000 1.119 194 L CA 0.756 55.666 54.840 0.116 0.000 0.809 194 L CB -0.324 41.747 42.059 0.020 0.000 0.933 194 L HN 0.225 nan 8.230 nan 0.000 0.449 195 F N -0.648 119.315 119.950 0.022 0.000 2.293 195 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 195 F C 2.132 178.025 175.800 0.156 0.000 1.089 195 F CA 0.863 58.803 58.000 -0.101 0.000 1.377 195 F CB -0.070 38.683 39.000 -0.412 0.000 1.051 195 F HN -0.028 nan 8.300 nan 0.000 0.511 196 L N -0.133 121.283 121.223 0.322 0.000 2.044 196 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 196 L C 1.785 178.896 176.870 0.401 0.000 1.075 196 L CA 1.791 56.824 54.840 0.322 0.000 0.747 196 L CB -0.521 41.690 42.059 0.253 0.000 0.903 196 L HN 0.058 nan 8.230 nan 0.000 0.435 197 L N -1.312 120.127 121.223 0.361 0.000 2.599 197 L HA -0.089 4.251 4.340 -0.000 0.000 0.230 197 L C 2.135 179.191 176.870 0.309 0.000 1.141 197 L CA 0.262 55.326 54.840 0.373 0.000 0.877 197 L CB -0.598 41.613 42.059 0.254 0.000 1.009 197 L HN 0.290 nan 8.230 nan 0.000 0.447 198 F N 3.277 123.307 119.950 0.134 0.000 2.026 198 F HA -0.150 4.377 4.527 -0.000 0.000 0.296 198 F C -0.283 175.517 175.800 0.001 0.000 1.133 198 F CA 1.873 59.924 58.000 0.086 0.000 1.188 198 F CB -1.092 38.032 39.000 0.206 0.000 0.968 198 F HN 0.050 nan 8.300 nan 0.000 0.476 199 P HA -0.169 nan 4.420 nan 0.000 0.231 199 P C 0.579 177.623 177.300 -0.427 0.000 1.158 199 P CA 1.505 64.497 63.100 -0.181 0.000 0.763 199 P CB -0.569 30.936 31.700 -0.325 0.000 0.805 200 F N -0.037 119.979 119.950 0.109 0.000 2.647 200 F HA 0.177 4.704 4.527 -0.000 0.000 0.300 200 F C 1.441 177.234 175.800 -0.011 0.000 1.106 200 F CA -0.521 57.513 58.000 0.058 0.000 1.313 200 F CB 0.232 39.283 39.000 0.086 0.000 1.007 200 F HN -0.048 nan 8.300 nan 0.000 0.536 201 S N -0.204 115.493 115.700 -0.004 0.000 2.851 201 S HA 0.398 4.868 4.470 -0.000 0.000 0.317 201 S C 1.037 175.509 174.600 -0.213 0.000 1.144 201 S CA -0.986 57.163 58.200 -0.084 0.000 0.862 201 S CB 1.368 64.515 63.200 -0.089 0.000 1.259 201 S HN 0.289 nan 8.310 nan 0.000 0.564 202 R N 0.045 120.422 120.500 -0.205 0.000 2.235 202 R HA 0.175 4.515 4.340 -0.000 0.000 0.213 202 R C 1.478 177.634 176.300 -0.240 0.000 1.059 202 R CA 0.840 56.793 56.100 -0.245 0.000 0.997 202 R CB -1.049 29.109 30.300 -0.236 0.000 0.884 202 R HN 0.622 nan 8.270 nan 0.000 0.462 203 L N 1.708 122.730 121.223 -0.335 0.000 2.357 203 L HA -0.168 4.172 4.340 -0.000 0.000 0.220 203 L C 1.934 178.364 176.870 -0.733 0.000 1.123 203 L CA 0.892 55.437 54.840 -0.492 0.000 0.782 203 L CB -0.789 40.746 42.059 -0.874 0.000 0.910 203 L HN 0.305 nan 8.230 nan 0.000 0.442 204 I N -2.416 117.719 120.570 -0.725 0.000 2.850 204 I HA -0.242 3.928 4.170 -0.000 0.000 0.266 204 I C 2.527 178.436 176.117 -0.348 0.000 1.257 204 I CA 1.263 62.196 61.300 -0.611 0.000 1.465 204 I CB -1.347 35.858 38.000 -1.325 0.000 1.091 204 I HN 0.286 nan 8.210 nan 0.000 0.467 205 H N 1.527 120.389 119.070 -0.348 0.000 2.457 205 H HA -0.024 4.532 4.556 -0.000 0.000 0.294 205 H C 1.988 177.350 175.328 0.055 0.000 1.064 205 H CA 1.524 57.505 56.048 -0.112 0.000 1.330 205 H CB -0.946 28.758 29.762 -0.097 0.000 1.395 205 H HN 0.444 nan 8.280 nan 0.000 0.541 206 I N -0.167 120.184 120.570 -0.366 0.000 2.264 206 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 206 I C 2.091 178.191 176.117 -0.028 0.000 1.111 206 I CA 1.541 62.651 61.300 -0.317 0.000 1.382 206 I CB -0.555 37.257 38.000 -0.313 0.000 1.060 206 I HN 0.186 nan 8.210 nan 0.000 0.418 207 W N 0.797 122.196 121.300 0.165 0.000 2.374 207 W HA -0.141 4.519 4.660 -0.000 0.000 0.288 207 W C 2.496 179.140 176.519 0.209 0.000 1.218 207 W CA 0.774 58.264 57.345 0.241 0.000 1.245 207 W CB -0.404 29.348 29.460 0.487 0.000 1.126 207 W HN -0.060 nan 8.180 nan 0.000 0.545 208 S N 0.164 116.168 115.700 0.506 0.000 2.701 208 S HA 0.007 4.477 4.470 -0.000 0.000 0.220 208 S C 0.624 175.336 174.600 0.187 0.000 0.954 208 S CA -0.185 58.237 58.200 0.371 0.000 0.936 208 S CB -0.587 62.904 63.200 0.484 0.000 0.777 208 S HN 0.013 nan 8.310 nan 0.000 0.518 209 V N 5.280 125.259 119.914 0.107 0.000 2.621 209 V HA 0.022 4.142 4.120 -0.000 0.000 0.300 209 V C -1.758 174.372 176.094 0.060 0.000 1.031 209 V CA -1.132 61.190 62.300 0.037 0.000 1.210 209 V CB 0.405 32.209 31.823 -0.032 0.000 0.864 209 V HN 0.194 nan 8.190 nan 0.000 0.477 210 P HA 0.018 nan 4.420 nan 0.000 0.246 210 P C 1.019 178.383 177.300 0.107 0.000 1.675 210 P CA 0.634 63.779 63.100 0.075 0.000 0.908 210 P CB 0.004 31.727 31.700 0.038 0.000 1.890 211 V N -0.346 119.613 119.914 0.076 0.000 2.515 211 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 211 V C 2.322 178.460 176.094 0.074 0.000 1.058 211 V CA 1.829 64.168 62.300 0.066 0.000 1.064 211 V CB -1.613 30.229 31.823 0.031 0.000 0.675 211 V HN 0.289 nan 8.190 nan 0.000 0.461 212 E N 0.176 120.422 120.200 0.077 0.000 2.267 212 E HA -0.308 4.042 4.350 -0.000 0.000 0.197 212 E C 2.043 178.703 176.600 0.100 0.000 0.998 212 E CA 1.738 58.177 56.400 0.066 0.000 0.830 212 E CB -0.984 28.751 29.700 0.058 0.000 0.751 212 E HN 0.768 nan 8.360 nan 0.000 0.491 213 Y N 1.332 121.632 120.300 -0.000 0.000 2.274 213 Y HA -0.132 4.418 4.550 -0.000 0.000 0.290 213 Y C 1.836 177.724 175.900 -0.019 0.000 1.145 213 Y CA 1.145 59.245 58.100 0.000 0.000 1.203 213 Y CB 0.083 38.555 38.460 0.019 0.000 0.984 213 Y HN 0.041 nan 8.280 nan 0.000 0.533 214 L N -0.127 121.038 121.223 -0.096 0.000 2.353 214 L HA -0.165 4.175 4.340 -0.000 0.000 0.220 214 L C 1.522 178.261 176.870 -0.218 0.000 1.133 214 L CA 1.797 56.517 54.840 -0.199 0.000 0.798 214 L CB -0.525 41.488 42.059 -0.077 0.000 0.922 214 L HN 0.434 nan 8.230 nan 0.000 0.445 215 T N -5.175 109.277 114.554 -0.169 0.000 3.144 215 T HA 0.132 4.482 4.350 -0.000 0.000 0.290 215 T C 0.650 175.262 174.700 -0.148 0.000 0.966 215 T CA -0.489 61.521 62.100 -0.151 0.000 0.907 215 T CB 0.280 69.095 68.868 -0.087 0.000 1.152 215 T HN 0.055 nan 8.240 nan 0.000 0.532 216 R N 1.876 122.282 120.500 -0.157 0.000 2.582 216 R HA 0.323 4.663 4.340 -0.000 0.000 0.271 216 R C -0.278 175.924 176.300 -0.164 0.000 1.078 216 R CA -0.546 55.498 56.100 -0.095 0.000 1.127 216 R CB 0.537 30.851 30.300 0.023 0.000 1.038 216 R HN 0.062 nan 8.270 nan 0.000 0.500 217 K N 3.071 123.417 120.400 -0.089 0.000 2.326 217 K HA -0.035 4.285 4.320 -0.000 0.000 0.275 217 K C 0.956 177.549 176.600 -0.011 0.000 1.018 217 K CA 0.235 56.467 56.287 -0.092 0.000 0.962 217 K CB 0.471 32.958 32.500 -0.022 0.000 0.953 217 K HN 0.653 nan 8.250 nan 0.000 0.475 218 Y N 0.777 121.086 120.300 0.014 0.000 2.097 218 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 218 Y C 1.143 177.074 175.900 0.051 0.000 1.152 218 Y CA 0.929 59.055 58.100 0.043 0.000 1.136 218 Y CB 0.372 38.850 38.460 0.029 0.000 0.975 218 Y HN 0.407 nan 8.280 nan 0.000 0.498 219 Q N 0.968 120.893 119.800 0.208 0.000 2.243 219 Q HA 0.383 4.723 4.340 -0.000 0.000 0.252 219 Q C -0.999 175.051 176.000 0.084 0.000 0.909 219 Q CA 0.072 55.948 55.803 0.121 0.000 0.922 219 Q CB 1.733 30.523 28.738 0.087 0.000 1.215 219 Q HN 0.319 nan 8.270 nan 0.000 0.427 220 L N 1.807 123.070 121.223 0.068 0.000 2.365 220 L HA 0.656 4.996 4.340 -0.000 0.000 0.273 220 L C -0.661 176.228 176.870 0.031 0.000 1.000 220 L CA -1.032 53.836 54.840 0.046 0.000 0.819 220 L CB 2.097 44.184 42.059 0.046 0.000 1.284 220 L HN 0.193 nan 8.230 nan 0.000 0.418 221 V N 3.127 123.055 119.914 0.022 0.000 2.577 221 V HA 0.462 4.582 4.120 -0.000 0.000 0.303 221 V C -0.298 175.802 176.094 0.010 0.000 1.042 221 V CA -0.694 61.617 62.300 0.017 0.000 0.872 221 V CB 2.155 33.990 31.823 0.019 0.000 0.998 221 V HN 0.690 nan 8.190 nan 0.000 0.423 222 R N 2.652 123.156 120.500 0.007 0.000 2.312 222 R HA 0.780 5.120 4.340 -0.000 0.000 0.311 222 R C 0.141 176.451 176.300 0.017 0.000 1.004 222 R CA -0.296 55.804 56.100 0.000 0.000 0.902 222 R CB 1.958 32.250 30.300 -0.013 0.000 1.073 222 R HN 0.833 nan 8.270 nan 0.000 0.457 223 A N 2.997 125.834 122.820 0.028 0.000 2.259 223 A HA 0.315 4.635 4.320 -0.000 0.000 0.278 223 A C 0.024 177.651 177.584 0.072 0.000 1.107 223 A CA -0.576 51.489 52.037 0.047 0.000 0.828 223 A CB 0.364 19.396 19.000 0.054 0.000 1.111 223 A HN 0.689 nan 8.150 nan 0.000 0.498 224 R N 0.139 120.677 120.500 0.063 0.000 2.502 224 R HA 0.281 4.621 4.340 -0.000 0.000 0.292 224 R C -0.428 175.941 176.300 0.115 0.000 0.998 224 R CA 0.702 56.840 56.100 0.064 0.000 1.056 224 R CB -0.045 30.273 30.300 0.030 0.000 0.939 224 R HN 0.843 nan 8.270 nan 0.000 0.411 225 H N 0.000 119.068 119.070 -0.004 0.000 2.539 225 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 225 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 225 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 225 H HN 0.000 nan 8.280 nan 0.000 0.496