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 9gss_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.109 177.300 -0.319 0.000 1.155 2 P CA 0.000 62.919 63.100 -0.302 0.000 0.800 2 P CB 0.000 31.599 31.700 -0.169 0.000 0.726 3 Y N -0.152 120.118 120.300 -0.051 0.000 2.377 3 Y HA 0.672 5.226 4.550 0.007 0.000 0.339 3 Y C 0.152 175.968 175.900 -0.140 0.000 1.011 3 Y CA -0.197 57.797 58.100 -0.176 0.000 1.093 3 Y CB 2.195 40.668 38.460 0.021 0.000 1.201 3 Y HN 0.115 nan 8.280 nan 0.000 0.455 4 T N 2.819 117.250 114.554 -0.204 0.000 2.991 4 T HA 0.444 4.797 4.350 0.007 0.000 0.303 4 T C -1.184 173.443 174.700 -0.122 0.000 1.015 4 T CA -0.716 61.343 62.100 -0.068 0.000 1.007 4 T CB 1.139 69.959 68.868 -0.080 0.000 1.034 4 T HN 0.515 nan 8.240 nan 0.000 0.446 5 V N 2.670 122.674 119.914 0.150 0.000 2.398 5 V HA 0.835 4.958 4.120 0.007 0.000 0.286 5 V C -0.747 175.443 176.094 0.159 0.000 1.026 5 V CA -0.522 61.902 62.300 0.207 0.000 0.868 5 V CB 1.304 33.278 31.823 0.252 0.000 0.982 5 V HN 0.642 nan 8.190 nan 0.000 0.443 6 V N 7.828 127.811 119.914 0.115 0.000 2.347 6 V HA 0.631 4.755 4.120 0.007 0.000 0.280 6 V C -0.530 175.642 176.094 0.130 0.000 1.021 6 V CA -0.281 62.073 62.300 0.090 0.000 0.847 6 V CB 0.644 32.499 31.823 0.053 0.000 0.990 6 V HN 0.985 nan 8.190 nan 0.000 0.444 7 Y N 4.346 124.578 120.300 -0.114 0.000 2.713 7 Y HA 0.616 5.170 4.550 0.006 0.000 0.335 7 Y C -0.826 174.917 175.900 -0.262 0.000 1.222 7 Y CA -1.953 56.020 58.100 -0.213 0.000 1.061 7 Y CB 1.436 39.885 38.460 -0.017 0.000 1.314 7 Y HN 0.479 nan 8.280 nan 0.000 0.453 8 F N 4.010 123.606 119.950 -0.590 0.000 2.440 8 F HA 0.336 4.867 4.527 0.006 0.000 0.323 8 F C -1.583 174.039 175.800 -0.298 0.000 1.192 8 F CA -1.639 56.075 58.000 -0.476 0.000 1.252 8 F CB 0.129 38.742 39.000 -0.644 0.000 1.214 8 F HN 0.204 nan 8.300 nan 0.000 0.578 9 P HA 0.096 nan 4.420 nan 0.000 0.231 9 P C -0.932 176.392 177.300 0.040 0.000 1.756 9 P CA 0.374 63.506 63.100 0.054 0.000 0.990 9 P CB -0.301 31.427 31.700 0.047 0.000 1.973 10 V N -1.405 118.547 119.914 0.063 0.000 3.188 10 V HA 0.463 4.586 4.120 0.007 0.000 0.305 10 V C 1.281 177.520 176.094 0.242 0.000 1.232 10 V CA -1.190 61.164 62.300 0.090 0.000 1.043 10 V CB 2.386 34.238 31.823 0.047 0.000 1.068 10 V HN -0.054 nan 8.190 nan 0.000 0.439 11 R N 1.375 121.981 120.500 0.176 0.000 2.055 11 R HA 0.269 4.613 4.340 0.007 0.000 0.228 11 R C 1.783 178.268 176.300 0.309 0.000 1.143 11 R CA 1.346 57.566 56.100 0.201 0.000 0.945 11 R CB -0.840 29.496 30.300 0.061 0.000 0.841 11 R HN 1.412 nan 8.270 nan 0.000 0.429 12 G N 1.397 110.369 108.800 0.287 0.000 2.684 12 G HA2 -0.417 3.547 3.960 0.007 0.000 0.342 12 G HA3 -0.417 3.547 3.960 0.007 0.000 0.342 12 G C 0.587 175.613 174.900 0.211 0.000 1.316 12 G CA 1.025 46.322 45.100 0.330 0.000 0.994 12 G HN 0.406 nan 8.290 nan 0.000 0.541 13 R N -0.750 119.849 120.500 0.165 0.000 2.313 13 R HA 0.229 4.573 4.340 0.007 0.000 0.199 13 R C 1.814 177.975 176.300 -0.232 0.000 0.958 13 R CA 0.641 56.721 56.100 -0.033 0.000 1.047 13 R CB -0.313 29.978 30.300 -0.015 0.000 0.955 13 R HN 0.385 nan 8.270 nan 0.000 0.481 14 C N -0.948 118.174 119.300 -0.296 0.000 3.070 14 C HA 0.298 4.762 4.460 0.007 0.000 0.280 14 C C 2.438 177.383 174.990 -0.076 0.000 1.264 14 C CA -0.170 58.670 59.018 -0.297 0.000 1.690 14 C CB 0.094 27.582 27.740 -0.419 0.000 2.049 14 C HN 0.551 nan 8.230 nan 0.000 0.636 15 A N 1.404 124.253 122.820 0.048 0.000 1.865 15 A HA -0.050 4.274 4.320 0.007 0.000 0.217 15 A C 2.363 180.003 177.584 0.093 0.000 1.191 15 A CA 2.301 54.440 52.037 0.170 0.000 0.623 15 A CB -0.951 18.180 19.000 0.217 0.000 0.826 15 A HN 0.552 nan 8.150 nan 0.000 0.444 16 A N 0.161 122.992 122.820 0.017 0.000 1.877 16 A HA -0.018 4.306 4.320 0.007 0.000 0.216 16 A C 2.158 179.641 177.584 -0.169 0.000 1.186 16 A CA 1.850 53.877 52.037 -0.015 0.000 0.620 16 A CB -0.887 18.117 19.000 0.008 0.000 0.822 16 A HN 1.113 nan 8.150 nan 0.000 0.443 17 L N -1.819 119.249 121.223 -0.259 0.000 2.141 17 L HA -0.013 4.331 4.340 0.007 0.000 0.209 17 L C 2.163 178.667 176.870 -0.610 0.000 1.094 17 L CA 2.026 56.598 54.840 -0.448 0.000 0.763 17 L CB -0.675 41.085 42.059 -0.500 0.000 0.908 17 L HN 0.186 nan 8.230 nan 0.000 0.437 18 R N -0.290 119.909 120.500 -0.502 0.000 2.075 18 R HA 0.051 4.395 4.340 0.007 0.000 0.232 18 R C 2.308 178.100 176.300 -0.847 0.000 1.126 18 R CA 1.828 57.512 56.100 -0.695 0.000 0.963 18 R CB -0.452 29.779 30.300 -0.115 0.000 0.858 18 R HN 0.411 nan 8.270 nan 0.000 0.435 19 M N 0.505 119.801 119.600 -0.505 0.000 2.159 19 M HA -0.181 4.303 4.480 0.007 0.000 0.263 19 M C 2.369 178.266 176.300 -0.671 0.000 1.063 19 M CA 1.482 56.516 55.300 -0.444 0.000 1.110 19 M CB -0.352 32.229 32.600 -0.032 0.000 1.374 19 M HN 0.243 nan 8.290 nan 0.000 0.411 20 L N 0.727 121.363 121.223 -0.979 0.000 1.976 20 L HA -0.237 4.107 4.340 0.007 0.000 0.209 20 L C 2.300 178.662 176.870 -0.845 0.000 1.071 20 L CA 1.475 55.434 54.840 -1.468 0.000 0.746 20 L CB -0.263 41.104 42.059 -1.154 0.000 0.890 20 L HN 0.248 nan 8.230 nan 0.000 0.432 21 L N -0.206 120.546 121.223 -0.784 0.000 2.012 21 L HA -0.249 4.094 4.340 0.007 0.000 0.210 21 L C 2.849 179.534 176.870 -0.309 0.000 1.073 21 L CA 1.381 55.856 54.840 -0.609 0.000 0.748 21 L CB -0.877 40.561 42.059 -1.036 0.000 0.891 21 L HN 0.410 nan 8.230 nan 0.000 0.431 22 A N -0.196 122.391 122.820 -0.389 0.000 1.858 22 A HA -0.297 4.027 4.320 0.007 0.000 0.216 22 A C 1.993 179.527 177.584 -0.083 0.000 1.190 22 A CA 2.186 54.149 52.037 -0.123 0.000 0.617 22 A CB -0.744 17.975 19.000 -0.468 0.000 0.827 22 A HN 0.433 nan 8.150 nan 0.000 0.443 23 D N -1.110 119.198 120.400 -0.152 0.000 2.218 23 D HA -0.109 4.535 4.640 0.007 0.000 0.204 23 D C 1.753 178.053 176.300 -0.001 0.000 0.976 23 D CA 0.957 54.950 54.000 -0.011 0.000 0.853 23 D CB -0.001 40.876 40.800 0.128 0.000 0.939 23 D HN 0.307 nan 8.370 nan 0.000 0.481 24 Q N -0.643 119.113 119.800 -0.074 0.000 2.403 24 Q HA 0.199 4.543 4.340 0.007 0.000 0.203 24 Q C 1.280 177.289 176.000 0.015 0.000 0.932 24 Q CA 0.666 56.450 55.803 -0.031 0.000 0.945 24 Q CB 0.503 29.190 28.738 -0.084 0.000 1.045 24 Q HN 0.376 nan 8.270 nan 0.000 0.511 25 G N 1.385 110.206 108.800 0.036 0.000 2.179 25 G HA2 -0.235 3.729 3.960 0.007 0.000 0.257 25 G HA3 -0.235 3.729 3.960 0.007 0.000 0.257 25 G C 0.049 175.016 174.900 0.112 0.000 1.010 25 G CA 0.112 45.255 45.100 0.073 0.000 0.736 25 G HN 0.200 nan 8.290 nan 0.000 0.513 26 Q N 0.161 120.052 119.800 0.151 0.000 2.260 26 Q HA 0.600 4.944 4.340 0.007 0.000 0.242 26 Q C 0.248 176.480 176.000 0.387 0.000 0.932 26 Q CA -0.078 55.877 55.803 0.254 0.000 0.891 26 Q CB 1.605 30.509 28.738 0.277 0.000 1.222 26 Q HN 0.350 nan 8.270 nan 0.000 0.453 27 S N 1.682 117.593 115.700 0.351 0.000 2.525 27 S HA 0.734 5.208 4.470 0.007 0.000 0.290 27 S C -0.651 174.241 174.600 0.487 0.000 1.152 27 S CA -0.835 57.541 58.200 0.293 0.000 1.072 27 S CB 0.683 63.949 63.200 0.109 0.000 1.027 27 S HN 0.609 nan 8.310 nan 0.000 0.500 28 W N 1.232 122.597 121.300 0.109 0.000 3.137 28 W HA 0.773 5.437 4.660 0.006 0.000 0.324 28 W C -1.463 175.097 176.519 0.069 0.000 1.253 28 W CA -1.073 56.346 57.345 0.123 0.000 1.183 28 W CB 0.747 30.299 29.460 0.154 0.000 1.424 28 W HN 0.510 nan 8.180 nan 0.000 0.566 29 K N 1.608 122.125 120.400 0.196 0.000 2.164 29 K HA 0.405 4.729 4.320 0.007 0.000 0.258 29 K C -0.807 175.898 176.600 0.176 0.000 0.951 29 K CA -0.180 56.140 56.287 0.055 0.000 0.844 29 K CB 1.556 34.082 32.500 0.042 0.000 1.099 29 K HN 0.424 nan 8.250 nan 0.000 0.435 30 E N 3.245 123.503 120.200 0.096 0.000 2.113 30 E HA 0.166 4.520 4.350 0.007 0.000 0.273 30 E C -0.832 175.832 176.600 0.107 0.000 0.924 30 E CA -0.502 56.002 56.400 0.172 0.000 0.764 30 E CB 1.521 31.318 29.700 0.161 0.000 1.104 30 E HN 0.523 nan 8.360 nan 0.000 0.406 31 E N 2.533 122.799 120.200 0.109 0.000 2.063 31 E HA 0.217 4.571 4.350 0.007 0.000 0.265 31 E C -0.458 176.181 176.600 0.064 0.000 0.919 31 E CA -0.602 55.838 56.400 0.068 0.000 0.756 31 E CB 1.603 31.334 29.700 0.051 0.000 1.120 31 E HN 0.164 nan 8.360 nan 0.000 0.414 32 V N 3.396 123.344 119.914 0.056 0.000 2.488 32 V HA 0.126 4.250 4.120 0.007 0.000 0.277 32 V C 0.428 176.527 176.094 0.007 0.000 1.046 32 V CA -0.517 61.806 62.300 0.040 0.000 0.986 32 V CB 1.257 33.112 31.823 0.053 0.000 0.989 32 V HN 0.280 nan 8.190 nan 0.000 0.475 33 V N 4.897 124.773 119.914 -0.064 0.000 2.370 33 V HA 0.401 4.525 4.120 0.007 0.000 0.283 33 V C 0.581 176.690 176.094 0.026 0.000 1.023 33 V CA -0.473 61.787 62.300 -0.067 0.000 0.857 33 V CB 1.798 33.468 31.823 -0.255 0.000 0.985 33 V HN 1.042 nan 8.190 nan 0.000 0.443 34 T N 1.725 116.348 114.554 0.115 0.000 2.882 34 T HA 0.358 4.712 4.350 0.007 0.000 0.287 34 T C 1.234 176.097 174.700 0.271 0.000 1.014 34 T CA -0.522 61.677 62.100 0.165 0.000 1.049 34 T CB 1.601 70.536 68.868 0.112 0.000 1.001 34 T HN 0.170 nan 8.240 nan 0.000 0.525 35 V N 1.079 121.133 119.914 0.233 0.000 2.392 35 V HA -0.140 3.984 4.120 0.007 0.000 0.249 35 V C 2.808 179.049 176.094 0.245 0.000 1.059 35 V CA 2.107 64.550 62.300 0.238 0.000 1.051 35 V CB -1.019 30.858 31.823 0.090 0.000 0.658 35 V HN 1.015 nan 8.190 nan 0.000 0.455 36 E N 0.049 120.348 120.200 0.166 0.000 2.017 36 E HA -0.221 4.133 4.350 0.007 0.000 0.193 36 E C 2.326 179.014 176.600 0.147 0.000 0.997 36 E CA 1.997 58.473 56.400 0.127 0.000 0.804 36 E CB -0.183 29.568 29.700 0.086 0.000 0.757 36 E HN 0.612 nan 8.360 nan 0.000 0.448 37 T N 0.759 115.410 114.554 0.162 0.000 2.720 37 T HA -0.204 4.150 4.350 0.007 0.000 0.268 37 T C 1.243 176.069 174.700 0.211 0.000 1.037 37 T CA 1.198 63.389 62.100 0.152 0.000 1.144 37 T CB -0.427 68.526 68.868 0.142 0.000 0.864 37 T HN 0.434 nan 8.240 nan 0.000 0.444 38 W N 1.815 123.176 121.300 0.103 0.000 2.358 38 W HA -0.131 4.531 4.660 0.003 0.000 0.303 38 W C 1.886 178.466 176.519 0.100 0.000 1.208 38 W CA 1.046 58.474 57.345 0.139 0.000 1.274 38 W CB -0.203 29.451 29.460 0.324 0.000 1.138 38 W HN 0.358 nan 8.180 nan 0.000 0.515 39 Q N 0.015 119.929 119.800 0.189 0.000 2.439 39 Q HA -0.211 4.132 4.340 0.007 0.000 0.211 39 Q C 2.069 178.049 176.000 -0.033 0.000 0.978 39 Q CA 1.065 56.897 55.803 0.049 0.000 0.897 39 Q CB -0.281 28.516 28.738 0.099 0.000 0.956 39 Q HN 0.310 nan 8.270 nan 0.000 0.483 40 E N -0.217 119.967 120.200 -0.026 0.000 2.106 40 E HA -0.177 4.177 4.350 0.007 0.000 0.192 40 E C 1.323 177.861 176.600 -0.104 0.000 0.984 40 E CA 1.487 57.861 56.400 -0.043 0.000 0.806 40 E CB 0.116 29.807 29.700 -0.015 0.000 0.750 40 E HN 0.445 nan 8.360 nan 0.000 0.458 41 G N -0.090 108.591 108.800 -0.199 0.000 2.313 41 G HA2 -0.361 3.603 3.960 0.007 0.000 0.215 41 G HA3 -0.361 3.603 3.960 0.007 0.000 0.215 41 G C 1.334 176.091 174.900 -0.239 0.000 1.023 41 G CA 1.113 46.059 45.100 -0.256 0.000 0.626 41 G HN 0.470 nan 8.290 nan 0.000 0.503 42 S N 0.770 116.378 115.700 -0.153 0.000 2.359 42 S HA 0.060 4.534 4.470 0.007 0.000 0.224 42 S C 2.275 176.804 174.600 -0.118 0.000 1.035 42 S CA 1.522 59.656 58.200 -0.110 0.000 1.018 42 S CB -0.435 62.729 63.200 -0.059 0.000 0.876 42 S HN 0.673 nan 8.310 nan 0.000 0.448 43 L N 1.530 122.682 121.223 -0.118 0.000 1.994 43 L HA -0.141 4.203 4.340 0.007 0.000 0.208 43 L C 2.914 179.699 176.870 -0.142 0.000 1.071 43 L CA 2.134 56.945 54.840 -0.048 0.000 0.745 43 L CB -0.545 41.563 42.059 0.082 0.000 0.892 43 L HN 0.452 nan 8.230 nan 0.000 0.431 44 K N -0.166 119.905 120.400 -0.547 0.000 2.044 44 K HA -0.249 4.075 4.320 0.007 0.000 0.210 44 K C 1.949 178.401 176.600 -0.247 0.000 1.049 44 K CA 1.735 57.613 56.287 -0.682 0.000 0.927 44 K CB -0.172 31.640 32.500 -1.148 0.000 0.713 44 K HN 0.413 nan 8.250 nan 0.000 0.443 45 A N 0.847 123.534 122.820 -0.221 0.000 1.978 45 A HA -0.167 4.157 4.320 0.007 0.000 0.220 45 A C 2.049 179.576 177.584 -0.094 0.000 1.170 45 A CA 2.286 54.244 52.037 -0.132 0.000 0.636 45 A CB -0.637 18.294 19.000 -0.115 0.000 0.810 45 A HN 0.598 nan 8.150 nan 0.000 0.448 46 S N -1.869 113.790 115.700 -0.069 0.000 2.527 46 S HA 0.032 4.505 4.470 0.007 0.000 0.222 46 S C 0.646 175.224 174.600 -0.036 0.000 0.985 46 S CA 0.224 58.406 58.200 -0.031 0.000 0.921 46 S CB -1.064 62.144 63.200 0.013 0.000 0.772 46 S HN 0.438 nan 8.310 nan 0.000 0.529 47 C N 2.687 121.955 119.300 -0.054 0.000 2.585 47 C HA 0.376 4.840 4.460 0.007 0.000 0.406 47 C C 1.874 176.553 174.990 -0.517 0.000 1.312 47 C CA -0.776 58.109 59.018 -0.221 0.000 1.924 47 C CB 0.005 27.798 27.740 0.088 0.000 2.578 47 C HN 0.605 nan 8.230 nan 0.000 0.580 48 L N 3.686 124.240 121.223 -1.116 0.000 2.010 48 L HA -0.199 4.145 4.340 0.007 0.000 0.219 48 L C 1.316 177.769 176.870 -0.694 0.000 1.077 48 L CA 2.383 56.681 54.840 -0.903 0.000 0.773 48 L CB -0.592 40.779 42.059 -1.147 0.000 0.892 48 L HN 0.792 nan 8.230 nan 0.000 0.436 49 Y N -0.366 119.772 120.300 -0.270 0.000 2.607 49 Y HA 0.470 5.023 4.550 0.004 0.000 0.266 49 Y C 1.601 177.499 175.900 -0.004 0.000 1.178 49 Y CA -0.273 57.777 58.100 -0.083 0.000 1.226 49 Y CB -0.274 38.173 38.460 -0.022 0.000 1.144 49 Y HN 0.269 nan 8.280 nan 0.000 0.528 50 G N 0.692 109.530 108.800 0.063 0.000 2.258 50 G HA2 -0.268 3.696 3.960 0.007 0.000 0.274 50 G HA3 -0.268 3.696 3.960 0.007 0.000 0.274 50 G C 0.002 175.156 174.900 0.422 0.000 1.021 50 G CA 0.386 45.584 45.100 0.163 0.000 0.798 50 G HN 0.433 nan 8.290 nan 0.000 0.507 51 Q N -1.630 118.426 119.800 0.426 0.000 2.553 51 Q HA 0.770 5.113 4.340 0.007 0.000 0.293 51 Q C -0.252 175.988 176.000 0.399 0.000 1.038 51 Q CA -1.009 55.066 55.803 0.454 0.000 0.777 51 Q CB 1.930 30.852 28.738 0.308 0.000 1.487 51 Q HN 0.226 nan 8.270 nan 0.000 0.426 52 L N 1.474 122.843 121.223 0.243 0.000 2.313 52 L HA 0.624 4.968 4.340 0.007 0.000 0.268 52 L C -2.143 174.928 176.870 0.336 0.000 1.010 52 L CA -2.103 52.877 54.840 0.233 0.000 0.814 52 L CB 1.494 43.507 42.059 -0.078 0.000 1.304 52 L HN 0.442 nan 8.230 nan 0.000 0.441 53 P HA 0.102 nan 4.420 nan 0.000 0.272 53 P C -1.490 175.889 177.300 0.132 0.000 1.223 53 P CA -0.330 62.835 63.100 0.109 0.000 0.784 53 P CB 1.239 32.816 31.700 -0.205 0.000 0.923 54 K N 1.842 122.288 120.400 0.077 0.000 2.324 54 K HA 0.513 4.837 4.320 0.007 0.000 0.253 54 K C -1.887 174.702 176.600 -0.018 0.000 0.932 54 K CA -0.703 55.524 56.287 -0.100 0.000 0.799 54 K CB 1.126 33.610 32.500 -0.026 0.000 1.154 54 K HN 0.330 nan 8.250 nan 0.000 0.425 55 F N 2.362 122.138 119.950 -0.291 0.000 2.565 55 F HA 0.377 4.907 4.527 0.006 0.000 0.313 55 F C -1.252 174.453 175.800 -0.158 0.000 1.091 55 F CA -0.368 57.524 58.000 -0.180 0.000 0.915 55 F CB 2.269 41.160 39.000 -0.181 0.000 1.208 55 F HN 0.514 nan 8.300 nan 0.000 0.453 56 Q N 3.817 123.226 119.800 -0.651 0.000 2.321 56 Q HA 0.275 4.619 4.340 0.007 0.000 0.270 56 Q C -1.849 173.864 176.000 -0.478 0.000 1.032 56 Q CA -0.873 54.682 55.803 -0.414 0.000 0.784 56 Q CB 2.353 30.944 28.738 -0.245 0.000 1.264 56 Q HN 0.461 nan 8.270 nan 0.000 0.448 57 D N 2.259 122.551 120.400 -0.180 0.000 2.438 57 D HA 0.395 5.039 4.640 0.007 0.000 0.257 57 D C 0.599 176.882 176.300 -0.029 0.000 1.148 57 D CA 0.609 54.619 54.000 0.016 0.000 0.902 57 D CB 0.616 41.629 40.800 0.355 0.000 1.062 57 D HN 0.744 nan 8.370 nan 0.000 0.518 58 G N 4.567 113.314 108.800 -0.088 0.000 2.556 58 G HA2 -0.310 3.654 3.960 0.007 0.000 0.283 58 G HA3 -0.310 3.654 3.960 0.007 0.000 0.283 58 G C 0.588 175.453 174.900 -0.057 0.000 1.177 58 G CA 0.437 45.496 45.100 -0.068 0.000 0.978 58 G HN 0.573 nan 8.290 nan 0.000 0.554 59 D N 0.665 121.043 120.400 -0.037 0.000 2.325 59 D HA 0.160 4.804 4.640 0.007 0.000 0.225 59 D C 1.061 177.342 176.300 -0.032 0.000 1.096 59 D CA -0.063 53.917 54.000 -0.033 0.000 0.844 59 D CB 0.024 40.812 40.800 -0.021 0.000 0.925 59 D HN 0.470 nan 8.370 nan 0.000 0.513 60 L N 1.382 122.583 121.223 -0.036 0.000 2.260 60 L HA 0.263 4.607 4.340 0.007 0.000 0.289 60 L C -0.781 176.043 176.870 -0.075 0.000 1.057 60 L CA 0.109 54.922 54.840 -0.046 0.000 0.811 60 L CB 1.065 43.096 42.059 -0.047 0.000 1.184 60 L HN -0.143 nan 8.230 nan 0.000 0.429 61 T N 5.731 120.240 114.554 -0.075 0.000 2.758 61 T HA 0.504 4.858 4.350 0.007 0.000 0.285 61 T C -0.343 174.260 174.700 -0.162 0.000 0.981 61 T CA -0.419 61.603 62.100 -0.129 0.000 0.965 61 T CB 1.428 70.242 68.868 -0.089 0.000 0.927 61 T HN 0.225 nan 8.240 nan 0.000 0.448 62 L N 3.368 124.454 121.223 -0.229 0.000 2.319 62 L HA 0.681 5.025 4.340 0.007 0.000 0.267 62 L C -0.962 175.648 176.870 -0.434 0.000 1.011 62 L CA -0.990 53.737 54.840 -0.190 0.000 0.818 62 L CB 1.342 43.362 42.059 -0.066 0.000 1.316 62 L HN 0.612 nan 8.230 nan 0.000 0.432 63 Y N 0.338 120.687 120.300 0.081 0.000 2.605 63 Y HA 0.639 5.195 4.550 0.009 0.000 0.343 63 Y C -0.634 175.335 175.900 0.117 0.000 1.036 63 Y CA -0.889 57.284 58.100 0.122 0.000 1.065 63 Y CB 1.543 40.101 38.460 0.164 0.000 1.288 63 Y HN 0.461 nan 8.280 nan 0.000 0.481 64 Q N 0.120 120.082 119.800 0.269 0.000 2.554 64 Q HA -0.129 4.215 4.340 0.007 0.000 0.224 64 Q C 0.853 176.856 176.000 0.006 0.000 1.291 64 Q CA 0.577 56.459 55.803 0.132 0.000 0.526 64 Q CB -0.922 27.894 28.738 0.129 0.000 0.663 64 Q HN 1.008 nan 8.270 nan 0.000 0.319 65 S N 1.636 117.317 115.700 -0.032 0.000 2.374 65 S HA -0.265 4.209 4.470 0.007 0.000 0.227 65 S C 1.139 175.658 174.600 -0.136 0.000 1.037 65 S CA 1.989 60.119 58.200 -0.117 0.000 1.024 65 S CB -0.134 63.003 63.200 -0.105 0.000 0.861 65 S HN 0.665 nan 8.310 nan 0.000 0.456 66 N N 0.863 119.516 118.700 -0.078 0.000 2.331 66 N HA 0.023 4.767 4.740 0.007 0.000 0.180 66 N C 1.624 177.045 175.510 -0.147 0.000 1.019 66 N CA 1.366 54.365 53.050 -0.085 0.000 0.881 66 N CB -0.366 38.113 38.487 -0.012 0.000 0.972 66 N HN 0.415 nan 8.380 nan 0.000 0.435 67 T N 0.783 115.276 114.554 -0.102 0.000 2.777 67 T HA 0.021 4.375 4.350 0.007 0.000 0.266 67 T C 1.850 176.446 174.700 -0.172 0.000 1.040 67 T CA 0.715 62.759 62.100 -0.094 0.000 1.141 67 T CB -0.126 68.733 68.868 -0.015 0.000 0.868 67 T HN 0.172 nan 8.240 nan 0.000 0.444 68 I N 0.691 121.109 120.570 -0.252 0.000 2.179 68 I HA -0.129 4.044 4.170 0.007 0.000 0.242 68 I C 2.260 178.096 176.117 -0.469 0.000 1.088 68 I CA 1.157 62.188 61.300 -0.448 0.000 1.357 68 I CB -0.414 37.186 38.000 -0.667 0.000 1.051 68 I HN 0.185 nan 8.210 nan 0.000 0.409 69 L N 0.222 121.190 121.223 -0.426 0.000 2.017 69 L HA -0.215 4.129 4.340 0.007 0.000 0.208 69 L C 2.824 179.236 176.870 -0.764 0.000 1.073 69 L CA 1.536 56.098 54.840 -0.464 0.000 0.745 69 L CB -0.533 41.367 42.059 -0.264 0.000 0.894 69 L HN 0.162 nan 8.230 nan 0.000 0.432 70 R N -1.326 118.667 120.500 -0.845 0.000 2.096 70 R HA -0.209 4.134 4.340 0.007 0.000 0.235 70 R C 2.304 178.414 176.300 -0.317 0.000 1.127 70 R CA 1.470 57.038 56.100 -0.886 0.000 0.968 70 R CB -0.493 29.549 30.300 -0.429 0.000 0.861 70 R HN 0.393 nan 8.270 nan 0.000 0.440 71 H N 0.600 119.497 119.070 -0.289 0.000 2.321 71 H HA -0.091 4.469 4.556 0.007 0.000 0.300 71 H C 1.700 176.947 175.328 -0.135 0.000 1.087 71 H CA 1.454 57.414 56.048 -0.147 0.000 1.319 71 H CB -0.055 29.633 29.762 -0.124 0.000 1.379 71 H HN -0.021 nan 8.280 nan 0.000 0.501 72 L N 0.174 121.198 121.223 -0.331 0.000 2.083 72 L HA 0.004 4.348 4.340 0.007 0.000 0.209 72 L C 2.756 179.493 176.870 -0.221 0.000 1.083 72 L CA 1.878 56.508 54.840 -0.350 0.000 0.752 72 L CB -1.394 40.415 42.059 -0.418 0.000 0.899 72 L HN 0.571 nan 8.230 nan 0.000 0.433 73 G N -1.441 107.238 108.800 -0.201 0.000 2.408 73 G HA2 -0.281 3.683 3.960 0.007 0.000 0.217 73 G HA3 -0.281 3.683 3.960 0.007 0.000 0.217 73 G C 1.919 176.907 174.900 0.147 0.000 1.150 73 G CA 0.697 45.801 45.100 0.007 0.000 0.776 73 G HN 0.283 nan 8.290 nan 0.000 0.542 74 R N 0.168 120.755 120.500 0.145 0.000 2.075 74 R HA -0.062 4.282 4.340 0.007 0.000 0.232 74 R C 2.928 179.232 176.300 0.006 0.000 1.126 74 R CA 1.977 58.165 56.100 0.148 0.000 0.963 74 R CB -0.355 30.000 30.300 0.091 0.000 0.858 74 R HN 0.472 nan 8.270 nan 0.000 0.435 75 T N -1.726 112.763 114.554 -0.108 0.000 2.985 75 T HA -0.002 4.352 4.350 0.007 0.000 0.266 75 T C 1.379 176.053 174.700 -0.043 0.000 1.076 75 T CA 0.476 62.512 62.100 -0.107 0.000 1.135 75 T CB 0.118 68.851 68.868 -0.225 0.000 0.890 75 T HN 0.048 nan 8.240 nan 0.000 0.480 76 L N 1.207 122.407 121.223 -0.038 0.000 2.607 76 L HA 0.497 4.841 4.340 0.007 0.000 0.228 76 L C 1.734 178.613 176.870 0.014 0.000 1.123 76 L CA 0.341 55.176 54.840 -0.008 0.000 0.890 76 L CB -0.708 41.333 42.059 -0.030 0.000 1.103 76 L HN 0.624 nan 8.230 nan 0.000 0.468 77 G N 0.618 109.440 108.800 0.036 0.000 2.225 77 G HA2 -0.257 3.707 3.960 0.007 0.000 0.264 77 G HA3 -0.257 3.707 3.960 0.007 0.000 0.264 77 G C 0.279 175.216 174.900 0.062 0.000 1.060 77 G CA 0.300 45.432 45.100 0.052 0.000 0.833 77 G HN 0.322 nan 8.290 nan 0.000 0.498 78 L N -0.937 120.349 121.223 0.105 0.000 2.999 78 L HA 0.448 4.792 4.340 0.007 0.000 0.263 78 L C 0.191 177.171 176.870 0.183 0.000 1.320 78 L CA -0.668 54.227 54.840 0.092 0.000 0.913 78 L CB 0.351 42.471 42.059 0.103 0.000 1.296 78 L HN 0.168 nan 8.230 nan 0.000 0.546 79 Y N 1.000 121.355 120.300 0.092 0.000 2.734 79 Y HA 0.511 5.065 4.550 0.006 0.000 0.251 79 Y C 0.827 176.757 175.900 0.050 0.000 1.049 79 Y CA -0.442 57.743 58.100 0.140 0.000 1.103 79 Y CB 0.865 39.429 38.460 0.173 0.000 1.201 79 Y HN 0.381 nan 8.280 nan 0.000 0.618 80 G N 1.443 110.343 108.800 0.166 0.000 2.781 80 G HA2 -0.283 3.681 3.960 0.007 0.000 0.683 80 G HA3 -0.283 3.681 3.960 0.007 0.000 0.683 80 G C 0.651 175.596 174.900 0.075 0.000 1.390 80 G CA -0.128 45.032 45.100 0.101 0.000 0.850 80 G HN 0.461 nan 8.290 nan 0.000 0.557 81 K N -0.432 119.996 120.400 0.045 0.000 2.314 81 K HA 0.276 4.600 4.320 0.007 0.000 0.198 81 K C 0.564 177.178 176.600 0.024 0.000 1.045 81 K CA 1.523 57.828 56.287 0.031 0.000 0.988 81 K CB 0.204 32.718 32.500 0.023 0.000 0.783 81 K HN 0.858 nan 8.250 nan 0.000 0.484 82 D N -1.043 119.372 120.400 0.025 0.000 2.759 82 D HA 0.014 4.658 4.640 0.007 0.000 0.321 82 D C 0.377 176.682 176.300 0.010 0.000 1.267 82 D CA -0.797 53.210 54.000 0.011 0.000 0.933 82 D CB 0.573 41.379 40.800 0.010 0.000 1.431 82 D HN -0.109 nan 8.370 nan 0.000 0.504 83 Q N -0.781 119.017 119.800 -0.004 0.000 2.124 83 Q HA -0.219 4.125 4.340 0.007 0.000 0.202 83 Q C 1.801 177.809 176.000 0.014 0.000 0.977 83 Q CA 1.666 57.465 55.803 -0.008 0.000 0.850 83 Q CB -0.023 28.707 28.738 -0.013 0.000 0.901 83 Q HN 0.577 nan 8.270 nan 0.000 0.429 84 Q N 0.917 120.727 119.800 0.016 0.000 2.050 84 Q HA -0.208 4.136 4.340 0.007 0.000 0.202 84 Q C 1.725 177.745 176.000 0.034 0.000 0.980 84 Q CA 1.379 57.195 55.803 0.021 0.000 0.840 84 Q CB 0.150 28.897 28.738 0.015 0.000 0.898 84 Q HN 0.384 nan 8.270 nan 0.000 0.424 85 E N -0.230 119.994 120.200 0.040 0.000 2.150 85 E HA -0.175 4.179 4.350 0.007 0.000 0.193 85 E C 1.901 178.558 176.600 0.095 0.000 0.985 85 E CA 0.710 57.141 56.400 0.052 0.000 0.814 85 E CB -0.092 29.637 29.700 0.048 0.000 0.752 85 E HN 0.462 nan 8.360 nan 0.000 0.466 86 A N 1.667 124.562 122.820 0.124 0.000 1.902 86 A HA -0.145 4.179 4.320 0.007 0.000 0.217 86 A C 2.411 180.134 177.584 0.232 0.000 1.181 86 A CA 1.757 53.938 52.037 0.240 0.000 0.623 86 A CB -0.570 18.460 19.000 0.051 0.000 0.818 86 A HN 0.293 nan 8.150 nan 0.000 0.443 87 A N -0.311 122.581 122.820 0.120 0.000 1.933 87 A HA -0.005 4.319 4.320 0.007 0.000 0.218 87 A C 2.149 179.781 177.584 0.079 0.000 1.175 87 A CA 1.447 53.543 52.037 0.098 0.000 0.628 87 A CB -0.571 18.461 19.000 0.054 0.000 0.814 87 A HN 0.480 nan 8.150 nan 0.000 0.444 88 L N -0.625 120.632 121.223 0.055 0.000 2.093 88 L HA -0.133 4.211 4.340 0.007 0.000 0.208 88 L C 2.466 179.336 176.870 0.001 0.000 1.085 88 L CA 0.845 55.698 54.840 0.022 0.000 0.755 88 L CB -0.608 41.457 42.059 0.011 0.000 0.904 88 L HN 0.224 nan 8.230 nan 0.000 0.435 89 V N -0.220 119.694 119.914 0.001 0.000 2.343 89 V HA -0.283 3.841 4.120 0.007 0.000 0.247 89 V C 2.127 178.149 176.094 -0.121 0.000 1.051 89 V CA 1.849 64.067 62.300 -0.137 0.000 1.036 89 V CB -0.477 31.225 31.823 -0.202 0.000 0.654 89 V HN 0.420 nan 8.190 nan 0.000 0.451 90 D N -0.647 119.796 120.400 0.071 0.000 2.117 90 D HA -0.185 4.459 4.640 0.007 0.000 0.197 90 D C 2.054 178.399 176.300 0.075 0.000 0.987 90 D CA 1.427 55.510 54.000 0.140 0.000 0.829 90 D CB -0.225 40.703 40.800 0.213 0.000 0.961 90 D HN 0.386 nan 8.370 nan 0.000 0.460 91 M N 0.251 119.879 119.600 0.047 0.000 2.159 91 M HA -0.157 4.327 4.480 0.007 0.000 0.263 91 M C 1.804 178.120 176.300 0.028 0.000 1.063 91 M CA 1.095 56.411 55.300 0.027 0.000 1.110 91 M CB 0.188 32.791 32.600 0.005 0.000 1.374 91 M HN -0.148 nan 8.290 nan 0.000 0.411 92 V N 0.676 120.602 119.914 0.020 0.000 2.283 92 V HA -0.272 3.852 4.120 0.007 0.000 0.243 92 V C 2.221 178.375 176.094 0.099 0.000 1.039 92 V CA 2.105 64.454 62.300 0.081 0.000 1.016 92 V CB -1.116 30.716 31.823 0.015 0.000 0.650 92 V HN 0.607 nan 8.190 nan 0.000 0.449 93 N N 0.149 118.850 118.700 0.003 0.000 2.149 93 N HA -0.213 4.531 4.740 0.007 0.000 0.188 93 N C 1.480 177.046 175.510 0.093 0.000 1.019 93 N CA 1.752 54.823 53.050 0.036 0.000 0.857 93 N CB -0.064 38.476 38.487 0.088 0.000 0.997 93 N HN 0.451 nan 8.380 nan 0.000 0.426 94 D N -0.270 120.187 120.400 0.094 0.000 2.178 94 D HA -0.068 4.576 4.640 0.007 0.000 0.201 94 D C 1.779 178.138 176.300 0.099 0.000 0.980 94 D CA 0.941 54.994 54.000 0.088 0.000 0.842 94 D CB -0.671 40.171 40.800 0.070 0.000 0.948 94 D HN 0.401 nan 8.370 nan 0.000 0.472 95 G N 0.397 109.274 108.800 0.129 0.000 2.394 95 G HA2 -0.166 3.798 3.960 0.007 0.000 0.215 95 G HA3 -0.166 3.798 3.960 0.007 0.000 0.215 95 G C 1.836 176.927 174.900 0.318 0.000 1.165 95 G CA 0.511 45.721 45.100 0.182 0.000 0.784 95 G HN 0.222 nan 8.290 nan 0.000 0.535 96 V N 0.985 121.059 119.914 0.267 0.000 2.343 96 V HA -0.171 3.953 4.120 0.007 0.000 0.247 96 V C 2.686 178.832 176.094 0.086 0.000 1.051 96 V CA 2.339 64.682 62.300 0.072 0.000 1.036 96 V CB -0.286 31.495 31.823 -0.071 0.000 0.654 96 V HN 0.497 nan 8.190 nan 0.000 0.451 97 E N 0.726 120.983 120.200 0.095 0.000 2.085 97 E HA -0.242 4.112 4.350 0.007 0.000 0.194 97 E C 1.759 178.424 176.600 0.109 0.000 0.994 97 E CA 1.852 58.307 56.400 0.092 0.000 0.801 97 E CB -0.410 29.338 29.700 0.080 0.000 0.743 97 E HN 0.593 nan 8.360 nan 0.000 0.453 98 D N -0.275 120.191 120.400 0.110 0.000 2.104 98 D HA -0.162 4.482 4.640 0.007 0.000 0.194 98 D C 1.838 178.221 176.300 0.139 0.000 0.994 98 D CA 1.089 55.153 54.000 0.107 0.000 0.830 98 D CB -0.381 40.469 40.800 0.082 0.000 0.959 98 D HN 0.226 nan 8.370 nan 0.000 0.452 99 L N 0.754 122.071 121.223 0.157 0.000 2.093 99 L HA -0.023 4.320 4.340 0.007 0.000 0.208 99 L C 2.176 179.217 176.870 0.285 0.000 1.085 99 L CA 1.435 56.391 54.840 0.193 0.000 0.755 99 L CB -0.407 41.734 42.059 0.137 0.000 0.904 99 L HN -0.121 nan 8.230 nan 0.000 0.435 100 R N -1.458 119.175 120.500 0.223 0.000 2.096 100 R HA -0.181 4.162 4.340 0.007 0.000 0.235 100 R C 2.336 178.815 176.300 0.298 0.000 1.127 100 R CA 1.851 58.104 56.100 0.256 0.000 0.968 100 R CB -0.590 29.803 30.300 0.156 0.000 0.861 100 R HN 0.492 nan 8.270 nan 0.000 0.440 101 C N 0.739 120.171 119.300 0.220 0.000 2.429 101 C HA -0.042 4.422 4.460 0.007 0.000 0.277 101 C C 2.384 177.507 174.990 0.221 0.000 1.262 101 C CA 0.865 59.996 59.018 0.188 0.000 1.733 101 C CB -0.575 27.244 27.740 0.131 0.000 2.010 101 C HN 0.514 nan 8.230 nan 0.000 0.483 102 K N -0.514 120.052 120.400 0.276 0.000 2.057 102 K HA -0.176 4.148 4.320 0.007 0.000 0.206 102 K C 1.939 178.775 176.600 0.393 0.000 1.050 102 K CA 1.612 58.106 56.287 0.346 0.000 0.935 102 K CB -0.401 32.336 32.500 0.395 0.000 0.715 102 K HN 0.652 nan 8.250 nan 0.000 0.439 103 Y N 1.761 122.236 120.300 0.292 0.000 2.145 103 Y HA -0.187 4.368 4.550 0.007 0.000 0.286 103 Y C 1.859 177.773 175.900 0.024 0.000 1.145 103 Y CA 1.366 59.508 58.100 0.071 0.000 1.148 103 Y CB -0.155 38.398 38.460 0.154 0.000 0.981 103 Y HN -0.077 nan 8.280 nan 0.000 0.507 104 I N -0.798 119.891 120.570 0.198 0.000 2.286 104 I HA -0.320 3.854 4.170 0.007 0.000 0.248 104 I C 2.773 178.977 176.117 0.144 0.000 1.115 104 I CA 1.628 63.042 61.300 0.190 0.000 1.392 104 I CB -0.600 37.555 38.000 0.259 0.000 1.065 104 I HN 0.254 nan 8.210 nan 0.000 0.418 105 S N 0.929 116.691 115.700 0.102 0.000 2.356 105 S HA -0.186 4.288 4.470 0.007 0.000 0.223 105 S C 2.001 176.611 174.600 0.016 0.000 1.032 105 S CA 1.377 59.626 58.200 0.082 0.000 1.005 105 S CB -0.320 62.937 63.200 0.094 0.000 0.867 105 S HN 0.337 nan 8.310 nan 0.000 0.449 106 L N 2.051 123.223 121.223 -0.086 0.000 1.970 106 L HA -0.055 4.289 4.340 0.007 0.000 0.212 106 L C 2.079 178.850 176.870 -0.165 0.000 1.071 106 L CA 1.850 56.575 54.840 -0.192 0.000 0.751 106 L CB -0.763 40.996 42.059 -0.499 0.000 0.889 106 L HN 0.301 nan 8.230 nan 0.000 0.432 107 I N -0.892 119.495 120.570 -0.305 0.000 2.151 107 I HA -0.331 3.843 4.170 0.007 0.000 0.243 107 I C 2.415 178.325 176.117 -0.346 0.000 1.080 107 I CA 1.929 63.010 61.300 -0.365 0.000 1.339 107 I CB -1.380 36.186 38.000 -0.723 0.000 1.039 107 I HN 0.348 nan 8.210 nan 0.000 0.409 108 Y N -0.234 119.997 120.300 -0.116 0.000 2.509 108 Y HA 0.035 4.589 4.550 0.008 0.000 0.270 108 Y C 2.543 178.415 175.900 -0.048 0.000 1.103 108 Y CA 0.622 58.673 58.100 -0.082 0.000 1.278 108 Y CB -0.255 38.158 38.460 -0.077 0.000 1.087 108 Y HN 0.019 nan 8.280 nan 0.000 0.542 109 T N -0.335 114.281 114.554 0.103 0.000 3.046 109 T HA 0.034 4.388 4.350 0.007 0.000 0.242 109 T C 0.256 174.980 174.700 0.040 0.000 1.018 109 T CA 0.821 62.960 62.100 0.065 0.000 1.131 109 T CB -0.192 68.712 68.868 0.059 0.000 0.904 109 T HN 0.526 nan 8.240 nan 0.000 0.459 110 N N -0.313 118.404 118.700 0.028 0.000 2.805 110 N HA 0.146 4.890 4.740 0.007 0.000 0.216 110 N C 0.040 175.555 175.510 0.009 0.000 1.447 110 N CA -0.397 52.667 53.050 0.023 0.000 0.785 110 N CB -0.412 38.084 38.487 0.016 0.000 1.458 110 N HN 0.017 nan 8.380 nan 0.000 0.547 111 Y N 1.380 121.617 120.300 -0.104 0.000 2.089 111 Y HA -0.140 4.413 4.550 0.005 0.000 0.282 111 Y C 1.871 177.720 175.900 -0.084 0.000 1.139 111 Y CA 1.907 59.926 58.100 -0.135 0.000 1.123 111 Y CB 0.207 38.565 38.460 -0.171 0.000 0.980 111 Y HN 0.384 nan 8.280 nan 0.000 0.493 112 E N 0.378 120.655 120.200 0.129 0.000 2.033 112 E HA -0.243 4.111 4.350 0.007 0.000 0.199 112 E C 2.323 178.909 176.600 -0.024 0.000 1.011 112 E CA 1.829 58.265 56.400 0.060 0.000 0.815 112 E CB -0.798 28.947 29.700 0.075 0.000 0.755 112 E HN 0.550 nan 8.360 nan 0.000 0.451 113 A N -0.058 122.754 122.820 -0.014 0.000 1.968 113 A HA 0.056 4.380 4.320 0.007 0.000 0.217 113 A C 2.285 179.850 177.584 -0.032 0.000 1.169 113 A CA 1.546 53.573 52.037 -0.016 0.000 0.638 113 A CB -0.657 18.343 19.000 -0.000 0.000 0.812 113 A HN 0.323 nan 8.150 nan 0.000 0.446 114 G N -0.959 107.809 108.800 -0.053 0.000 2.939 114 G HA2 0.012 3.976 3.960 0.007 0.000 0.210 114 G HA3 0.012 3.976 3.960 0.007 0.000 0.210 114 G C 1.372 176.230 174.900 -0.069 0.000 1.160 114 G CA 0.678 45.755 45.100 -0.040 0.000 0.770 114 G HN 0.523 nan 8.290 nan 0.000 0.543 115 K N 0.744 121.020 120.400 -0.207 0.000 2.044 115 K HA -0.161 4.163 4.320 0.007 0.000 0.210 115 K C 1.831 178.393 176.600 -0.063 0.000 1.049 115 K CA 1.804 57.932 56.287 -0.264 0.000 0.927 115 K CB -0.061 32.128 32.500 -0.518 0.000 0.713 115 K HN 0.080 nan 8.250 nan 0.000 0.443 116 D N 0.951 121.323 120.400 -0.047 0.000 2.092 116 D HA -0.164 4.480 4.640 0.007 0.000 0.193 116 D C 1.643 177.964 176.300 0.035 0.000 0.994 116 D CA 1.370 55.371 54.000 0.001 0.000 0.828 116 D CB -0.459 40.338 40.800 -0.005 0.000 0.963 116 D HN 0.268 nan 8.370 nan 0.000 0.450 117 D N -0.786 119.637 120.400 0.039 0.000 2.144 117 D HA -0.157 4.487 4.640 0.007 0.000 0.199 117 D C 1.905 178.249 176.300 0.073 0.000 0.984 117 D CA 0.582 54.610 54.000 0.046 0.000 0.834 117 D CB -0.427 40.397 40.800 0.040 0.000 0.955 117 D HN 0.282 nan 8.370 nan 0.000 0.465 118 Y N 1.251 121.544 120.300 -0.012 0.000 2.145 118 Y HA -0.222 4.332 4.550 0.006 0.000 0.286 118 Y C 2.234 178.160 175.900 0.044 0.000 1.145 118 Y CA 1.212 59.322 58.100 0.017 0.000 1.148 118 Y CB -0.289 38.169 38.460 -0.002 0.000 0.981 118 Y HN -0.196 nan 8.280 nan 0.000 0.507 119 V N 0.592 120.653 119.914 0.245 0.000 2.490 119 V HA -0.307 3.817 4.120 0.007 0.000 0.250 119 V C 2.132 178.272 176.094 0.078 0.000 1.061 119 V CA 2.214 64.622 62.300 0.179 0.000 1.064 119 V CB -0.580 31.328 31.823 0.143 0.000 0.670 119 V HN 0.349 nan 8.190 nan 0.000 0.461 120 K N 0.535 120.963 120.400 0.046 0.000 2.057 120 K HA -0.066 4.257 4.320 0.007 0.000 0.206 120 K C 2.192 178.790 176.600 -0.003 0.000 1.050 120 K CA 1.478 57.779 56.287 0.023 0.000 0.935 120 K CB -0.359 32.150 32.500 0.016 0.000 0.715 120 K HN 0.472 nan 8.250 nan 0.000 0.439 121 A N 1.264 124.055 122.820 -0.048 0.000 2.119 121 A HA -0.013 4.311 4.320 0.007 0.000 0.216 121 A C 1.957 179.469 177.584 -0.120 0.000 1.152 121 A CA 0.482 52.464 52.037 -0.092 0.000 0.708 121 A CB -0.410 18.506 19.000 -0.139 0.000 0.805 121 A HN 0.183 nan 8.150 nan 0.000 0.460 122 L N -0.154 121.000 121.223 -0.116 0.000 1.997 122 L HA -0.182 4.162 4.340 0.007 0.000 0.216 122 L C -0.442 176.422 176.870 -0.010 0.000 1.074 122 L CA 2.276 57.069 54.840 -0.079 0.000 0.763 122 L CB -1.270 40.824 42.059 0.058 0.000 0.890 122 L HN 0.242 nan 8.230 nan 0.000 0.434 123 P HA -0.169 nan 4.420 nan 0.000 0.216 123 P C 1.389 178.758 177.300 0.114 0.000 1.153 123 P CA 1.839 65.071 63.100 0.220 0.000 0.858 123 P CB -0.243 31.593 31.700 0.225 0.000 0.789 124 G N -0.771 108.049 108.800 0.033 0.000 2.443 124 G HA2 -0.217 3.747 3.960 0.007 0.000 0.219 124 G HA3 -0.217 3.747 3.960 0.007 0.000 0.219 124 G C 1.500 176.352 174.900 -0.080 0.000 1.131 124 G CA 0.472 45.562 45.100 -0.015 0.000 0.775 124 G HN 0.237 nan 8.290 nan 0.000 0.547 125 Q N -0.223 119.517 119.800 -0.100 0.000 2.269 125 Q HA 0.210 4.553 4.340 0.007 0.000 0.201 125 Q C 2.591 178.523 176.000 -0.113 0.000 0.946 125 Q CA 0.401 56.135 55.803 -0.114 0.000 0.877 125 Q CB -0.024 28.637 28.738 -0.127 0.000 0.963 125 Q HN 0.489 nan 8.270 nan 0.000 0.472 126 L N 0.058 121.170 121.223 -0.186 0.000 2.249 126 L HA -0.007 4.337 4.340 0.007 0.000 0.207 126 L C 2.386 178.983 176.870 -0.455 0.000 1.090 126 L CA 0.394 55.067 54.840 -0.278 0.000 0.802 126 L CB -0.220 41.523 42.059 -0.527 0.000 0.947 126 L HN 0.106 nan 8.230 nan 0.000 0.453 127 K N 0.702 120.829 120.400 -0.455 0.000 2.107 127 K HA -0.219 4.105 4.320 0.007 0.000 0.211 127 K C -0.559 175.886 176.600 -0.259 0.000 1.049 127 K CA 1.952 58.063 56.287 -0.293 0.000 0.927 127 K CB -0.752 31.722 32.500 -0.044 0.000 0.714 127 K HN 0.171 nan 8.250 nan 0.000 0.452 128 P HA -0.144 nan 4.420 nan 0.000 0.216 128 P C 0.675 177.677 177.300 -0.497 0.000 1.150 128 P CA 1.282 64.107 63.100 -0.458 0.000 0.837 128 P CB 0.006 31.315 31.700 -0.652 0.000 0.786 129 F N -0.455 119.361 119.950 -0.224 0.000 2.259 129 F HA -0.072 4.458 4.527 0.006 0.000 0.298 129 F C 2.413 178.064 175.800 -0.248 0.000 1.088 129 F CA 1.006 58.861 58.000 -0.242 0.000 1.358 129 F CB -1.106 37.733 39.000 -0.269 0.000 1.040 129 F HN -0.057 nan 8.300 nan 0.000 0.505 130 E N 0.414 120.550 120.200 -0.106 0.000 2.047 130 E HA -0.142 4.212 4.350 0.007 0.000 0.191 130 E C 2.061 178.630 176.600 -0.051 0.000 0.987 130 E CA 2.045 58.406 56.400 -0.065 0.000 0.799 130 E CB -0.536 29.172 29.700 0.013 0.000 0.752 130 E HN 0.214 nan 8.360 nan 0.000 0.449 131 T N 1.056 115.566 114.554 -0.074 0.000 2.746 131 T HA -0.125 4.229 4.350 0.007 0.000 0.267 131 T C 1.836 176.489 174.700 -0.078 0.000 1.039 131 T CA 1.389 63.449 62.100 -0.067 0.000 1.142 131 T CB -0.306 68.510 68.868 -0.088 0.000 0.866 131 T HN 0.122 nan 8.240 nan 0.000 0.444 132 L N 0.145 121.305 121.223 -0.105 0.000 2.042 132 L HA -0.100 4.244 4.340 0.007 0.000 0.210 132 L C 2.450 179.272 176.870 -0.080 0.000 1.076 132 L CA 0.760 55.547 54.840 -0.090 0.000 0.749 132 L CB -0.523 41.483 42.059 -0.089 0.000 0.893 132 L HN 0.211 nan 8.230 nan 0.000 0.432 133 L N -0.028 121.133 121.223 -0.102 0.000 2.017 133 L HA -0.202 4.142 4.340 0.007 0.000 0.208 133 L C 2.938 179.770 176.870 -0.064 0.000 1.073 133 L CA 2.219 56.992 54.840 -0.112 0.000 0.745 133 L CB -1.038 40.926 42.059 -0.158 0.000 0.894 133 L HN 0.408 nan 8.230 nan 0.000 0.432 134 S N -1.477 114.195 115.700 -0.047 0.000 2.440 134 S HA -0.233 4.241 4.470 0.007 0.000 0.238 134 S C 1.649 176.233 174.600 -0.028 0.000 1.010 134 S CA 1.116 59.299 58.200 -0.028 0.000 0.972 134 S CB -0.424 62.766 63.200 -0.016 0.000 0.774 134 S HN 0.636 nan 8.310 nan 0.000 0.501 135 Q N 0.862 120.642 119.800 -0.034 0.000 2.319 135 Q HA 0.277 4.621 4.340 0.007 0.000 0.202 135 Q C 0.173 176.160 176.000 -0.023 0.000 0.896 135 Q CA -0.063 55.723 55.803 -0.028 0.000 0.942 135 Q CB 0.114 28.832 28.738 -0.032 0.000 1.083 135 Q HN 0.680 nan 8.270 nan 0.000 0.510 136 N N 0.922 119.607 118.700 -0.025 0.000 2.696 136 N HA 0.063 4.807 4.740 0.007 0.000 0.246 136 N C -0.957 174.544 175.510 -0.015 0.000 1.057 136 N CA 0.001 53.043 53.050 -0.014 0.000 0.867 136 N CB 0.380 38.861 38.487 -0.010 0.000 1.141 136 N HN 0.028 nan 8.380 nan 0.000 0.517 137 Q N 1.675 121.469 119.800 -0.010 0.000 2.453 137 Q HA -0.208 4.136 4.340 0.007 0.000 0.294 137 Q C 0.758 176.745 176.000 -0.020 0.000 1.295 137 Q CA 0.809 56.605 55.803 -0.012 0.000 0.853 137 Q CB -1.584 27.148 28.738 -0.008 0.000 1.193 137 Q HN 1.007 nan 8.270 nan 0.000 0.461 138 G N -1.682 107.106 108.800 -0.020 0.000 2.203 138 G HA2 -0.158 3.805 3.960 0.007 0.000 0.263 138 G HA3 -0.158 3.805 3.960 0.007 0.000 0.263 138 G C 0.774 175.658 174.900 -0.026 0.000 1.012 138 G CA 0.711 45.798 45.100 -0.020 0.000 0.749 138 G HN 1.665 nan 8.290 nan 0.000 0.512 139 G N -0.995 107.783 108.800 -0.037 0.000 2.153 139 G HA2 -0.321 3.643 3.960 0.007 0.000 0.252 139 G HA3 -0.321 3.643 3.960 0.007 0.000 0.252 139 G C 1.145 176.020 174.900 -0.042 0.000 0.994 139 G CA 1.366 46.438 45.100 -0.047 0.000 0.698 139 G HN 0.809 nan 8.290 nan 0.000 0.521 140 K N -0.086 120.281 120.400 -0.055 0.000 2.365 140 K HA 0.055 4.379 4.320 0.007 0.000 0.197 140 K C 2.236 178.739 176.600 -0.161 0.000 1.042 140 K CA 1.659 57.899 56.287 -0.078 0.000 0.987 140 K CB 0.014 32.479 32.500 -0.060 0.000 0.779 140 K HN 0.726 nan 8.250 nan 0.000 0.484 141 T N -1.946 112.488 114.554 -0.199 0.000 2.818 141 T HA 0.309 4.662 4.350 0.007 0.000 0.177 141 T C 0.530 174.796 174.700 -0.724 0.000 0.760 141 T CA -0.320 61.507 62.100 -0.454 0.000 1.490 141 T CB -0.128 68.621 68.868 -0.199 0.000 2.555 141 T HN -0.117 nan 8.240 nan 0.000 0.410 142 F N -0.750 119.238 119.950 0.062 0.000 2.661 142 F HA 0.656 5.187 4.527 0.006 0.000 0.347 142 F C 1.196 177.019 175.800 0.039 0.000 1.086 142 F CA -1.476 56.586 58.000 0.103 0.000 1.016 142 F CB 0.810 39.820 39.000 0.018 0.000 1.368 142 F HN 0.159 nan 8.300 nan 0.000 0.505 143 I N 0.460 121.164 120.570 0.224 0.000 2.394 143 I HA 0.005 4.179 4.170 0.007 0.000 0.251 143 I C -0.003 176.121 176.117 0.011 0.000 1.136 143 I CA 1.349 62.646 61.300 -0.004 0.000 1.425 143 I CB 0.028 37.993 38.000 -0.058 0.000 1.079 143 I HN 0.101 nan 8.210 nan 0.000 0.425 144 V N 0.787 120.731 119.914 0.050 0.000 2.569 144 V HA 0.701 4.824 4.120 0.007 0.000 0.301 144 V C 0.280 176.412 176.094 0.063 0.000 1.044 144 V CA -0.314 62.001 62.300 0.025 0.000 0.874 144 V CB 0.629 32.441 31.823 -0.019 0.000 1.002 144 V HN 0.590 nan 8.190 nan 0.000 0.424 145 G N 5.108 113.946 108.800 0.063 0.000 2.645 145 G HA2 -0.191 3.773 3.960 0.007 0.000 0.246 145 G HA3 -0.191 3.773 3.960 0.007 0.000 0.246 145 G C -0.033 174.959 174.900 0.153 0.000 1.322 145 G CA 0.452 45.599 45.100 0.078 0.000 0.898 145 G HN 1.157 nan 8.290 nan 0.000 0.573 146 D N -0.235 120.257 120.400 0.153 0.000 2.424 146 D HA 0.282 4.926 4.640 0.007 0.000 0.220 146 D C 0.889 177.377 176.300 0.314 0.000 1.150 146 D CA 0.841 54.992 54.000 0.252 0.000 0.831 146 D CB 0.113 40.998 40.800 0.142 0.000 0.981 146 D HN 0.988 nan 8.370 nan 0.000 0.500 147 Q N -0.462 119.382 119.800 0.073 0.000 2.397 147 Q HA 0.406 4.750 4.340 0.007 0.000 0.275 147 Q C -0.753 174.740 176.000 -0.845 0.000 1.090 147 Q CA -1.132 54.474 55.803 -0.328 0.000 0.809 147 Q CB 1.931 30.575 28.738 -0.157 0.000 1.362 147 Q HN 0.122 nan 8.270 nan 0.000 0.431 148 I N 2.316 122.052 120.570 -1.391 0.000 2.813 148 I HA 0.095 4.269 4.170 0.007 0.000 0.287 148 I C -0.299 175.535 176.117 -0.471 0.000 1.196 148 I CA 0.592 61.204 61.300 -1.146 0.000 1.421 148 I CB 0.761 38.200 38.000 -0.935 0.000 1.365 148 I HN 0.948 nan 8.210 nan 0.000 0.591 149 S N 4.874 120.358 115.700 -0.360 0.000 2.661 149 S HA 0.349 4.823 4.470 0.007 0.000 0.285 149 S C 0.505 175.007 174.600 -0.164 0.000 1.138 149 S CA -0.673 57.391 58.200 -0.226 0.000 0.855 149 S CB 1.115 64.126 63.200 -0.315 0.000 1.136 149 S HN 0.638 nan 8.310 nan 0.000 0.484 150 F N 0.238 120.134 119.950 -0.091 0.000 2.216 150 F HA 0.199 4.730 4.527 0.006 0.000 0.300 150 F C 2.234 178.018 175.800 -0.027 0.000 1.085 150 F CA 0.826 58.821 58.000 -0.008 0.000 1.326 150 F CB -1.127 37.768 39.000 -0.176 0.000 1.027 150 F HN 0.649 nan 8.300 nan 0.000 0.497 151 A N 0.669 122.964 122.820 -0.875 0.000 2.019 151 A HA -0.169 4.154 4.320 0.007 0.000 0.219 151 A C 2.025 179.472 177.584 -0.229 0.000 1.164 151 A CA 1.803 53.515 52.037 -0.542 0.000 0.644 151 A CB -0.970 17.659 19.000 -0.619 0.000 0.805 151 A HN 0.508 nan 8.150 nan 0.000 0.449 152 D N -1.119 119.145 120.400 -0.226 0.000 2.097 152 D HA -0.157 4.487 4.640 0.007 0.000 0.195 152 D C 1.655 177.848 176.300 -0.178 0.000 0.989 152 D CA 1.519 55.431 54.000 -0.146 0.000 0.827 152 D CB -0.270 40.367 40.800 -0.272 0.000 0.966 152 D HN 0.612 nan 8.370 nan 0.000 0.456 153 Y N 1.320 121.579 120.300 -0.068 0.000 2.224 153 Y HA -0.112 4.442 4.550 0.006 0.000 0.289 153 Y C 2.216 178.081 175.900 -0.058 0.000 1.146 153 Y CA 0.855 58.912 58.100 -0.071 0.000 1.182 153 Y CB -0.716 37.688 38.460 -0.093 0.000 0.983 153 Y HN 0.025 nan 8.280 nan 0.000 0.524 154 N N -0.067 118.685 118.700 0.086 0.000 2.142 154 N HA -0.179 4.565 4.740 0.007 0.000 0.186 154 N C 1.862 177.346 175.510 -0.044 0.000 1.023 154 N CA 0.773 53.838 53.050 0.025 0.000 0.852 154 N CB -0.152 38.353 38.487 0.030 0.000 0.998 154 N HN 0.210 nan 8.380 nan 0.000 0.424 155 L N 1.128 122.297 121.223 -0.091 0.000 2.056 155 L HA -0.051 4.293 4.340 0.007 0.000 0.207 155 L C 2.058 178.880 176.870 -0.080 0.000 1.078 155 L CA 1.162 55.889 54.840 -0.188 0.000 0.749 155 L CB -0.861 41.066 42.059 -0.220 0.000 0.901 155 L HN 0.226 nan 8.230 nan 0.000 0.433 156 L N -0.018 121.207 121.223 0.003 0.000 2.012 156 L HA -0.250 4.094 4.340 0.007 0.000 0.210 156 L C 2.174 179.051 176.870 0.011 0.000 1.073 156 L CA 2.398 57.239 54.840 0.002 0.000 0.748 156 L CB -1.086 40.935 42.059 -0.063 0.000 0.891 156 L HN 0.526 nan 8.230 nan 0.000 0.431 157 D N -1.130 119.285 120.400 0.025 0.000 2.117 157 D HA -0.245 4.399 4.640 0.007 0.000 0.197 157 D C 2.183 178.486 176.300 0.005 0.000 0.987 157 D CA 1.454 55.481 54.000 0.046 0.000 0.829 157 D CB -0.178 40.660 40.800 0.063 0.000 0.961 157 D HN 0.320 nan 8.370 nan 0.000 0.460 158 L N 0.072 121.273 121.223 -0.036 0.000 2.042 158 L HA -0.115 4.229 4.340 0.007 0.000 0.210 158 L C 2.157 179.055 176.870 0.047 0.000 1.076 158 L CA 1.525 56.343 54.840 -0.037 0.000 0.749 158 L CB -0.395 41.574 42.059 -0.150 0.000 0.893 158 L HN 0.193 nan 8.230 nan 0.000 0.432 159 L N -1.553 119.658 121.223 -0.020 0.000 2.056 159 L HA -0.214 4.130 4.340 0.007 0.000 0.207 159 L C 2.495 179.413 176.870 0.080 0.000 1.078 159 L CA 1.133 55.986 54.840 0.023 0.000 0.749 159 L CB -0.627 41.439 42.059 0.012 0.000 0.901 159 L HN 0.284 nan 8.230 nan 0.000 0.433 160 L N 0.343 121.603 121.223 0.061 0.000 2.012 160 L HA -0.233 4.111 4.340 0.007 0.000 0.210 160 L C 2.609 179.517 176.870 0.064 0.000 1.073 160 L CA 1.630 56.515 54.840 0.075 0.000 0.748 160 L CB -0.582 41.534 42.059 0.095 0.000 0.891 160 L HN 0.357 nan 8.230 nan 0.000 0.431 161 I N -3.282 117.292 120.570 0.007 0.000 2.493 161 I HA -0.242 3.932 4.170 0.007 0.000 0.254 161 I C 2.105 178.148 176.117 -0.123 0.000 1.160 161 I CA 1.491 62.734 61.300 -0.094 0.000 1.445 161 I CB -0.650 37.164 38.000 -0.309 0.000 1.086 161 I HN 0.223 nan 8.210 nan 0.000 0.433 162 H N 1.062 120.107 119.070 -0.041 0.000 2.502 162 H HA 0.051 4.611 4.556 0.006 0.000 0.283 162 H C 2.108 177.493 175.328 0.096 0.000 1.015 162 H CA 1.007 57.092 56.048 0.061 0.000 1.298 162 H CB 0.122 29.921 29.762 0.062 0.000 1.411 162 H HN 0.322 nan 8.280 nan 0.000 0.556 163 E N 0.163 120.457 120.200 0.157 0.000 2.106 163 E HA -0.093 4.261 4.350 0.007 0.000 0.192 163 E C 2.265 178.926 176.600 0.103 0.000 0.984 163 E CA 0.554 57.030 56.400 0.127 0.000 0.806 163 E CB 0.009 29.771 29.700 0.103 0.000 0.750 163 E HN 0.279 nan 8.360 nan 0.000 0.458 164 V N 1.289 121.255 119.914 0.086 0.000 2.379 164 V HA -0.215 3.909 4.120 0.007 0.000 0.245 164 V C 2.469 178.616 176.094 0.089 0.000 1.044 164 V CA 1.230 63.575 62.300 0.075 0.000 1.036 164 V CB -0.418 31.441 31.823 0.060 0.000 0.664 164 V HN 0.174 nan 8.190 nan 0.000 0.453 165 L N 0.548 121.833 121.223 0.103 0.000 2.056 165 L HA 0.152 4.496 4.340 0.007 0.000 0.207 165 L C 1.271 178.214 176.870 0.122 0.000 1.078 165 L CA 2.128 57.040 54.840 0.121 0.000 0.749 165 L CB -0.327 41.802 42.059 0.117 0.000 0.901 165 L HN 0.228 nan 8.230 nan 0.000 0.433 166 A N -0.390 122.517 122.820 0.145 0.000 2.943 166 A HA 0.594 4.918 4.320 0.007 0.000 0.327 166 A C -2.553 175.106 177.584 0.126 0.000 1.141 166 A CA -1.213 50.909 52.037 0.141 0.000 0.773 166 A CB -0.231 18.881 19.000 0.188 0.000 1.143 166 A HN 0.087 nan 8.150 nan 0.000 0.463 167 P HA 0.223 nan 4.420 nan 0.000 0.260 167 P C 1.212 178.562 177.300 0.082 0.000 1.172 167 P CA 2.333 65.483 63.100 0.084 0.000 0.760 167 P CB 0.684 32.423 31.700 0.065 0.000 0.773 168 G N 2.557 111.408 108.800 0.085 0.000 2.176 168 G HA2 -0.365 3.599 3.960 0.007 0.000 0.253 168 G HA3 -0.365 3.599 3.960 0.007 0.000 0.253 168 G C 1.157 176.118 174.900 0.102 0.000 0.979 168 G CA 0.149 45.297 45.100 0.079 0.000 0.641 168 G HN 0.680 nan 8.290 nan 0.000 0.530 169 C N -1.004 118.378 119.300 0.138 0.000 2.419 169 C HA 0.314 4.778 4.460 0.007 0.000 0.283 169 C C 2.293 177.442 174.990 0.264 0.000 1.373 169 C CA 1.150 60.281 59.018 0.188 0.000 1.781 169 C CB -0.993 26.871 27.740 0.207 0.000 1.886 169 C HN 0.292 nan 8.230 nan 0.000 0.520 170 L N 1.223 122.580 121.223 0.223 0.000 2.592 170 L HA 0.161 4.505 4.340 0.007 0.000 0.227 170 L C 1.818 178.808 176.870 0.200 0.000 1.127 170 L CA 1.195 56.206 54.840 0.284 0.000 0.884 170 L CB -0.945 41.227 42.059 0.189 0.000 1.065 170 L HN 0.222 nan 8.230 nan 0.000 0.457 171 D N 0.293 120.752 120.400 0.098 0.000 2.149 171 D HA -0.136 4.508 4.640 0.007 0.000 0.198 171 D C 2.088 178.337 176.300 -0.085 0.000 0.990 171 D CA 1.413 55.421 54.000 0.015 0.000 0.839 171 D CB 0.153 40.955 40.800 0.004 0.000 0.948 171 D HN 0.296 nan 8.370 nan 0.000 0.460 172 A N -0.595 122.077 122.820 -0.246 0.000 2.238 172 A HA 0.069 4.392 4.320 0.007 0.000 0.208 172 A C 0.089 177.230 177.584 -0.739 0.000 1.177 172 A CA 0.050 51.761 52.037 -0.544 0.000 0.804 172 A CB -0.263 18.274 19.000 -0.772 0.000 0.823 172 A HN 0.071 nan 8.150 nan 0.000 0.482 173 F N 0.161 120.117 119.950 0.010 0.000 2.451 173 F HA 0.320 4.851 4.527 0.007 0.000 0.367 173 F C -1.544 174.261 175.800 0.009 0.000 1.100 173 F CA -2.499 55.505 58.000 0.006 0.000 1.171 173 F CB 1.273 40.279 39.000 0.010 0.000 1.405 173 F HN 0.010 nan 8.300 nan 0.000 0.482 174 P HA -0.217 nan 4.420 nan 0.000 0.216 174 P C 1.646 178.994 177.300 0.080 0.000 1.153 174 P CA 1.311 64.451 63.100 0.067 0.000 0.858 174 P CB 0.665 32.383 31.700 0.030 0.000 0.789 175 L N -0.890 120.385 121.223 0.086 0.000 2.027 175 L HA -0.057 4.287 4.340 0.007 0.000 0.206 175 L C 2.875 179.789 176.870 0.073 0.000 1.074 175 L CA 1.453 56.327 54.840 0.056 0.000 0.745 175 L CB -1.875 40.195 42.059 0.019 0.000 0.898 175 L HN -0.091 nan 8.230 nan 0.000 0.433 176 L N -1.578 119.700 121.223 0.090 0.000 2.083 176 L HA -0.199 4.145 4.340 0.007 0.000 0.209 176 L C 2.512 179.481 176.870 0.165 0.000 1.083 176 L CA 0.947 55.843 54.840 0.093 0.000 0.752 176 L CB -0.479 41.612 42.059 0.054 0.000 0.899 176 L HN 0.217 nan 8.230 nan 0.000 0.433 177 S N -0.034 115.753 115.700 0.145 0.000 2.348 177 S HA -0.181 4.293 4.470 0.007 0.000 0.221 177 S C 2.186 176.843 174.600 0.094 0.000 1.033 177 S CA 1.301 59.569 58.200 0.115 0.000 1.010 177 S CB -0.322 62.935 63.200 0.095 0.000 0.891 177 S HN 0.502 nan 8.310 nan 0.000 0.442 178 A N 0.351 123.223 122.820 0.087 0.000 1.933 178 A HA -0.128 4.195 4.320 0.007 0.000 0.218 178 A C 1.950 179.579 177.584 0.074 0.000 1.175 178 A CA 1.615 53.687 52.037 0.059 0.000 0.628 178 A CB -0.920 18.105 19.000 0.043 0.000 0.814 178 A HN 0.612 nan 8.150 nan 0.000 0.444 179 Y N 0.571 120.848 120.300 -0.039 0.000 2.145 179 Y HA -0.183 4.371 4.550 0.006 0.000 0.286 179 Y C 2.304 178.172 175.900 -0.053 0.000 1.145 179 Y CA 2.002 60.063 58.100 -0.065 0.000 1.148 179 Y CB -0.334 38.090 38.460 -0.061 0.000 0.981 179 Y HN 0.065 nan 8.280 nan 0.000 0.507 180 V N 0.151 120.091 119.914 0.043 0.000 2.295 180 V HA -0.270 3.854 4.120 0.007 0.000 0.246 180 V C 2.616 178.661 176.094 -0.080 0.000 1.049 180 V CA 1.996 64.263 62.300 -0.055 0.000 1.024 180 V CB -1.571 30.276 31.823 0.041 0.000 0.648 180 V HN 0.631 nan 8.190 nan 0.000 0.447 181 G N -0.596 108.185 108.800 -0.032 0.000 2.418 181 G HA2 -0.286 3.678 3.960 0.007 0.000 0.217 181 G HA3 -0.286 3.678 3.960 0.007 0.000 0.217 181 G C 1.730 176.593 174.900 -0.062 0.000 1.158 181 G CA 0.940 46.020 45.100 -0.033 0.000 0.771 181 G HN 0.412 nan 8.290 nan 0.000 0.545 182 R N -0.576 119.871 120.500 -0.088 0.000 2.070 182 R HA -0.006 4.338 4.340 0.007 0.000 0.233 182 R C 2.508 178.725 176.300 -0.139 0.000 1.137 182 R CA 1.157 57.190 56.100 -0.111 0.000 0.945 182 R CB -0.375 29.843 30.300 -0.135 0.000 0.845 182 R HN 0.303 nan 8.270 nan 0.000 0.430 183 L N 0.571 121.654 121.223 -0.234 0.000 2.093 183 L HA -0.079 4.265 4.340 0.007 0.000 0.208 183 L C 2.358 179.156 176.870 -0.119 0.000 1.085 183 L CA 1.595 56.301 54.840 -0.223 0.000 0.755 183 L CB -0.496 41.307 42.059 -0.425 0.000 0.904 183 L HN 0.110 nan 8.230 nan 0.000 0.435 184 S N -0.741 114.894 115.700 -0.108 0.000 2.447 184 S HA -0.066 4.408 4.470 0.007 0.000 0.233 184 S C 1.988 176.570 174.600 -0.030 0.000 1.006 184 S CA 0.861 59.028 58.200 -0.056 0.000 0.957 184 S CB -0.264 62.907 63.200 -0.048 0.000 0.773 184 S HN 0.480 nan 8.310 nan 0.000 0.507 185 A N 1.238 124.038 122.820 -0.035 0.000 2.169 185 A HA 0.149 4.473 4.320 0.007 0.000 0.212 185 A C 0.933 178.516 177.584 -0.001 0.000 1.153 185 A CA -0.064 51.963 52.037 -0.016 0.000 0.756 185 A CB -0.105 18.882 19.000 -0.021 0.000 0.813 185 A HN 0.345 nan 8.150 nan 0.000 0.471 186 R N 0.566 121.067 120.500 0.002 0.000 2.480 186 R HA 0.103 4.447 4.340 0.007 0.000 0.303 186 R C -1.766 174.557 176.300 0.037 0.000 0.985 186 R CA -1.067 55.049 56.100 0.026 0.000 1.051 186 R CB -0.008 30.317 30.300 0.042 0.000 0.935 186 R HN 0.161 nan 8.270 nan 0.000 0.410 187 P HA -0.327 nan 4.420 nan 0.000 0.219 187 P C 0.517 177.852 177.300 0.057 0.000 1.159 187 P CA 1.715 64.840 63.100 0.042 0.000 0.944 187 P CB 0.188 31.911 31.700 0.038 0.000 0.792 188 K N -1.113 119.326 120.400 0.066 0.000 2.097 188 K HA -0.093 4.231 4.320 0.007 0.000 0.206 188 K C 2.214 178.885 176.600 0.117 0.000 1.049 188 K CA 0.991 57.329 56.287 0.085 0.000 0.933 188 K CB -0.734 31.810 32.500 0.073 0.000 0.717 188 K HN 0.153 nan 8.250 nan 0.000 0.442 189 L N 1.384 122.669 121.223 0.103 0.000 2.027 189 L HA -0.204 4.140 4.340 0.007 0.000 0.206 189 L C 2.625 179.564 176.870 0.115 0.000 1.074 189 L CA 1.398 56.315 54.840 0.127 0.000 0.745 189 L CB -0.249 41.869 42.059 0.099 0.000 0.898 189 L HN 0.180 nan 8.230 nan 0.000 0.433 190 K N -0.057 120.381 120.400 0.063 0.000 2.044 190 K HA -0.239 4.085 4.320 0.007 0.000 0.210 190 K C 1.964 178.587 176.600 0.037 0.000 1.049 190 K CA 1.651 57.956 56.287 0.030 0.000 0.927 190 K CB -0.136 32.377 32.500 0.022 0.000 0.713 190 K HN 0.360 nan 8.250 nan 0.000 0.443 191 A N 0.652 123.513 122.820 0.069 0.000 1.902 191 A HA -0.165 4.159 4.320 0.007 0.000 0.217 191 A C 2.009 179.649 177.584 0.092 0.000 1.181 191 A CA 1.431 53.511 52.037 0.072 0.000 0.623 191 A CB -0.811 18.240 19.000 0.085 0.000 0.818 191 A HN 0.550 nan 8.150 nan 0.000 0.443 192 F N 0.641 120.593 119.950 0.003 0.000 2.102 192 F HA -0.105 4.426 4.527 0.006 0.000 0.298 192 F C 1.839 177.607 175.800 -0.053 0.000 1.105 192 F CA 1.681 59.689 58.000 0.013 0.000 1.239 192 F CB -0.344 38.679 39.000 0.038 0.000 0.991 192 F HN 0.126 nan 8.300 nan 0.000 0.474 193 L N -0.101 120.963 121.223 -0.265 0.000 2.191 193 L HA -0.156 4.188 4.340 0.007 0.000 0.212 193 L C 2.530 179.271 176.870 -0.216 0.000 1.103 193 L CA 1.035 55.544 54.840 -0.552 0.000 0.769 193 L CB -0.977 40.853 42.059 -0.382 0.000 0.908 193 L HN 0.288 nan 8.230 nan 0.000 0.438 194 A N -0.642 122.115 122.820 -0.105 0.000 2.132 194 A HA 0.039 4.363 4.320 0.007 0.000 0.213 194 A C 1.400 178.969 177.584 -0.025 0.000 1.154 194 A CA 0.421 52.442 52.037 -0.027 0.000 0.753 194 A CB -0.217 18.777 19.000 -0.010 0.000 0.826 194 A HN 0.410 nan 8.150 nan 0.000 0.469 195 S N -0.173 115.485 115.700 -0.071 0.000 2.585 195 S HA 0.283 4.757 4.470 0.007 0.000 0.273 195 S C -1.734 172.839 174.600 -0.043 0.000 1.339 195 S CA -0.711 57.456 58.200 -0.055 0.000 1.028 195 S CB 0.737 63.900 63.200 -0.063 0.000 0.906 195 S HN 0.060 nan 8.310 nan 0.000 0.528 196 P HA -0.093 nan 4.420 nan 0.000 0.218 196 P C 1.365 178.652 177.300 -0.021 0.000 1.148 196 P CA 1.139 64.229 63.100 -0.017 0.000 0.822 196 P CB 0.035 31.729 31.700 -0.010 0.000 0.784 197 E N -1.718 118.469 120.200 -0.021 0.000 2.130 197 E HA -0.253 4.101 4.350 0.007 0.000 0.196 197 E C 1.744 178.348 176.600 0.006 0.000 0.998 197 E CA 1.171 57.579 56.400 0.013 0.000 0.806 197 E CB -0.326 29.404 29.700 0.050 0.000 0.738 197 E HN 0.274 nan 8.360 nan 0.000 0.459 198 Y N -0.511 119.630 120.300 -0.264 0.000 2.314 198 Y HA -0.010 4.544 4.550 0.007 0.000 0.294 198 Y C 2.019 177.840 175.900 -0.132 0.000 1.139 198 Y CA 0.834 58.767 58.100 -0.278 0.000 1.162 198 Y CB -0.199 37.870 38.460 -0.650 0.000 1.121 198 Y HN -0.150 nan 8.280 nan 0.000 0.529 199 V N 1.633 121.529 119.914 -0.030 0.000 2.324 199 V HA -0.327 3.797 4.120 0.007 0.000 0.250 199 V C 1.268 177.295 176.094 -0.111 0.000 1.060 199 V CA 2.239 64.500 62.300 -0.065 0.000 1.042 199 V CB -0.694 31.144 31.823 0.024 0.000 0.650 199 V HN 0.480 nan 8.190 nan 0.000 0.450 200 N N -0.064 118.588 118.700 -0.079 0.000 2.370 200 N HA 0.132 4.876 4.740 0.007 0.000 0.198 200 N C -0.100 175.369 175.510 -0.067 0.000 1.156 200 N CA 0.152 53.166 53.050 -0.061 0.000 0.839 200 N CB 0.281 38.749 38.487 -0.032 0.000 0.989 200 N HN 0.293 nan 8.380 nan 0.000 0.468 201 L N 2.373 123.530 121.223 -0.111 0.000 2.307 201 L HA 0.447 4.791 4.340 0.007 0.000 0.284 201 L C -2.076 174.725 176.870 -0.115 0.000 1.023 201 L CA -2.216 52.574 54.840 -0.084 0.000 0.810 201 L CB 1.497 43.518 42.059 -0.063 0.000 1.231 201 L HN -0.063 nan 8.230 nan 0.000 0.423 202 P HA 0.184 nan 4.420 nan 0.000 0.274 202 P C 1.014 178.281 177.300 -0.055 0.000 1.231 202 P CA -0.199 62.858 63.100 -0.072 0.000 0.790 202 P CB 1.202 32.867 31.700 -0.059 0.000 0.951 203 I N 0.864 121.403 120.570 -0.052 0.000 2.202 203 I HA -0.213 3.961 4.170 0.007 0.000 0.242 203 I C 0.981 177.136 176.117 0.062 0.000 1.091 203 I CA 1.607 62.909 61.300 0.002 0.000 1.368 203 I CB -0.421 37.594 38.000 0.026 0.000 1.058 203 I HN 0.453 nan 8.210 nan 0.000 0.410 204 N N -0.811 117.894 118.700 0.008 0.000 2.545 204 N HA 0.376 5.120 4.740 0.007 0.000 0.289 204 N C 0.630 176.126 175.510 -0.023 0.000 1.279 204 N CA -0.127 52.929 53.050 0.010 0.000 0.824 204 N CB 1.207 39.577 38.487 -0.194 0.000 1.395 204 N HN -0.037 nan 8.380 nan 0.000 0.526 205 G N -0.581 108.250 108.800 0.051 0.000 2.838 205 G HA2 -0.121 3.842 3.960 0.007 0.000 0.210 205 G HA3 -0.121 3.842 3.960 0.007 0.000 0.210 205 G C 0.582 175.454 174.900 -0.045 0.000 1.153 205 G CA 0.118 45.219 45.100 0.003 0.000 0.778 205 G HN 0.673 nan 8.290 nan 0.000 0.539 206 N N -0.107 118.509 118.700 -0.140 0.000 2.235 206 N HA 0.201 4.945 4.740 0.007 0.000 0.209 206 N C 1.421 176.803 175.510 -0.213 0.000 1.122 206 N CA 0.267 53.216 53.050 -0.170 0.000 0.845 206 N CB 0.025 38.380 38.487 -0.220 0.000 1.004 206 N HN 0.308 nan 8.380 nan 0.000 0.499 207 G N -0.033 108.645 108.800 -0.203 0.000 2.162 207 G HA2 -0.315 3.649 3.960 0.007 0.000 0.260 207 G HA3 -0.315 3.649 3.960 0.007 0.000 0.260 207 G C -0.255 174.483 174.900 -0.271 0.000 0.976 207 G CA 0.436 45.419 45.100 -0.194 0.000 0.655 207 G HN 0.505 nan 8.290 nan 0.000 0.533 208 K N 0.241 120.411 120.400 -0.383 0.000 2.118 208 K HA 0.689 5.013 4.320 0.007 0.000 0.254 208 K C 0.452 176.812 176.600 -0.401 0.000 0.961 208 K CA -0.293 55.667 56.287 -0.546 0.000 0.876 208 K CB 1.261 33.263 32.500 -0.831 0.000 1.077 208 K HN 0.650 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.605 119.800 -0.324 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 209 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 209 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481