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 11gs_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 0.000 177.066 177.300 -0.391 0.000 1.155 2 P CA 0.000 62.890 63.100 -0.350 0.000 0.800 2 P CB 0.000 31.584 31.700 -0.194 0.000 0.726 3 Y N -0.270 120.009 120.300 -0.034 0.000 2.457 3 Y HA 0.701 5.254 4.550 0.005 0.000 0.333 3 Y C 0.208 176.003 175.900 -0.176 0.000 1.119 3 Y CA -0.161 57.827 58.100 -0.187 0.000 1.143 3 Y CB 2.099 40.550 38.460 -0.014 0.000 1.230 3 Y HN 0.115 nan 8.280 nan 0.000 0.469 4 T N 1.915 116.303 114.554 -0.277 0.000 3.109 4 T HA 0.407 4.760 4.350 0.005 0.000 0.311 4 T C -1.449 173.116 174.700 -0.225 0.000 1.011 4 T CA -0.707 61.315 62.100 -0.130 0.000 1.026 4 T CB 1.023 69.815 68.868 -0.127 0.000 1.047 4 T HN 0.574 nan 8.240 nan 0.000 0.448 5 V N 3.029 122.997 119.914 0.090 0.000 2.398 5 V HA 0.845 4.968 4.120 0.005 0.000 0.286 5 V C -0.757 175.418 176.094 0.135 0.000 1.026 5 V CA -0.461 61.939 62.300 0.167 0.000 0.868 5 V CB 1.280 33.252 31.823 0.248 0.000 0.982 5 V HN 0.643 nan 8.190 nan 0.000 0.443 6 V N 7.959 127.929 119.914 0.093 0.000 2.347 6 V HA 0.642 4.765 4.120 0.005 0.000 0.280 6 V C -0.495 175.657 176.094 0.096 0.000 1.021 6 V CA -0.246 62.094 62.300 0.067 0.000 0.847 6 V CB 0.716 32.555 31.823 0.028 0.000 0.990 6 V HN 0.996 nan 8.190 nan 0.000 0.444 7 Y N 4.373 124.575 120.300 -0.163 0.000 2.788 7 Y HA 0.628 5.181 4.550 0.005 0.000 0.335 7 Y C -0.959 174.725 175.900 -0.361 0.000 1.287 7 Y CA -1.780 56.129 58.100 -0.319 0.000 1.068 7 Y CB 1.395 39.803 38.460 -0.087 0.000 1.340 7 Y HN 0.459 nan 8.280 nan 0.000 0.449 8 F N 3.404 123.003 119.950 -0.586 0.000 2.375 8 F HA 0.426 4.956 4.527 0.005 0.000 0.313 8 F C -1.729 173.962 175.800 -0.182 0.000 1.176 8 F CA -1.967 55.775 58.000 -0.430 0.000 1.142 8 F CB 0.090 38.716 39.000 -0.624 0.000 1.275 8 F HN 0.166 nan 8.300 nan 0.000 0.544 9 P HA 0.160 nan 4.420 nan 0.000 0.225 9 P C -1.072 176.284 177.300 0.094 0.000 1.813 9 P CA 0.227 63.391 63.100 0.106 0.000 1.013 9 P CB -0.022 31.722 31.700 0.074 0.000 1.961 10 V N -0.751 119.255 119.914 0.153 0.000 3.147 10 V HA 0.462 4.585 4.120 0.005 0.000 0.306 10 V C 1.208 177.477 176.094 0.291 0.000 1.209 10 V CA -1.172 61.220 62.300 0.154 0.000 1.023 10 V CB 2.426 34.319 31.823 0.116 0.000 1.059 10 V HN -0.017 nan 8.190 nan 0.000 0.435 11 R N 1.787 122.399 120.500 0.187 0.000 2.056 11 R HA 0.272 4.616 4.340 0.005 0.000 0.227 11 R C 1.768 178.231 176.300 0.271 0.000 1.149 11 R CA 1.378 57.587 56.100 0.182 0.000 0.937 11 R CB -0.846 29.481 30.300 0.044 0.000 0.835 11 R HN 1.453 nan 8.270 nan 0.000 0.430 12 G N 1.401 110.362 108.800 0.269 0.000 2.684 12 G HA2 -0.414 3.549 3.960 0.005 0.000 0.342 12 G HA3 -0.414 3.549 3.960 0.005 0.000 0.342 12 G C 0.510 175.515 174.900 0.175 0.000 1.316 12 G CA 0.995 46.279 45.100 0.305 0.000 0.994 12 G HN 0.418 nan 8.290 nan 0.000 0.541 13 R N -0.611 119.976 120.500 0.145 0.000 2.328 13 R HA 0.190 4.534 4.340 0.005 0.000 0.200 13 R C 1.787 177.938 176.300 -0.248 0.000 0.983 13 R CA 0.730 56.808 56.100 -0.037 0.000 1.062 13 R CB -0.393 29.918 30.300 0.019 0.000 0.956 13 R HN 0.400 nan 8.270 nan 0.000 0.479 14 C N -1.275 117.816 119.300 -0.348 0.000 3.230 14 C HA 0.298 4.761 4.460 0.005 0.000 0.300 14 C C 2.522 177.447 174.990 -0.109 0.000 1.292 14 C CA -0.152 58.659 59.018 -0.346 0.000 1.707 14 C CB 0.132 27.557 27.740 -0.526 0.000 2.181 14 C HN 0.542 nan 8.230 nan 0.000 0.655 15 A N 1.699 124.531 122.820 0.019 0.000 1.873 15 A HA -0.104 4.219 4.320 0.005 0.000 0.218 15 A C 2.355 180.005 177.584 0.112 0.000 1.193 15 A CA 2.500 54.636 52.037 0.166 0.000 0.629 15 A CB -1.043 18.081 19.000 0.206 0.000 0.826 15 A HN 0.572 nan 8.150 nan 0.000 0.447 16 A N 0.226 123.063 122.820 0.027 0.000 1.851 16 A HA -0.051 4.272 4.320 0.005 0.000 0.216 16 A C 2.167 179.658 177.584 -0.155 0.000 1.195 16 A CA 1.999 54.034 52.037 -0.003 0.000 0.622 16 A CB -1.016 17.988 19.000 0.007 0.000 0.831 16 A HN 1.191 nan 8.150 nan 0.000 0.444 17 L N -1.745 119.329 121.223 -0.248 0.000 2.187 17 L HA -0.075 4.268 4.340 0.005 0.000 0.213 17 L C 2.159 178.677 176.870 -0.587 0.000 1.100 17 L CA 2.145 56.723 54.840 -0.436 0.000 0.765 17 L CB -0.653 41.118 42.059 -0.480 0.000 0.904 17 L HN 0.223 nan 8.230 nan 0.000 0.437 18 R N -0.304 119.925 120.500 -0.453 0.000 2.073 18 R HA 0.065 4.408 4.340 0.005 0.000 0.229 18 R C 2.301 178.156 176.300 -0.742 0.000 1.120 18 R CA 1.771 57.511 56.100 -0.599 0.000 0.967 18 R CB -0.435 29.862 30.300 -0.005 0.000 0.862 18 R HN 0.414 nan 8.270 nan 0.000 0.436 19 M N 0.568 119.933 119.600 -0.393 0.000 2.108 19 M HA -0.200 4.283 4.480 0.005 0.000 0.261 19 M C 2.381 178.303 176.300 -0.631 0.000 1.066 19 M CA 1.578 56.678 55.300 -0.333 0.000 1.107 19 M CB -0.423 32.213 32.600 0.060 0.000 1.356 19 M HN 0.224 nan 8.290 nan 0.000 0.406 20 L N 0.794 121.421 121.223 -0.994 0.000 1.970 20 L HA -0.257 4.086 4.340 0.005 0.000 0.212 20 L C 2.341 178.698 176.870 -0.856 0.000 1.071 20 L CA 1.581 55.513 54.840 -1.513 0.000 0.751 20 L CB -0.340 41.014 42.059 -1.174 0.000 0.889 20 L HN 0.245 nan 8.230 nan 0.000 0.432 21 L N -0.255 120.493 121.223 -0.793 0.000 1.990 21 L HA -0.290 4.053 4.340 0.005 0.000 0.213 21 L C 2.843 179.515 176.870 -0.330 0.000 1.072 21 L CA 1.518 55.978 54.840 -0.632 0.000 0.755 21 L CB -0.954 40.440 42.059 -1.109 0.000 0.889 21 L HN 0.449 nan 8.230 nan 0.000 0.432 22 A N -0.192 122.386 122.820 -0.403 0.000 1.865 22 A HA -0.320 4.003 4.320 0.005 0.000 0.217 22 A C 2.008 179.538 177.584 -0.090 0.000 1.191 22 A CA 2.310 54.264 52.037 -0.137 0.000 0.623 22 A CB -0.848 17.833 19.000 -0.532 0.000 0.826 22 A HN 0.444 nan 8.150 nan 0.000 0.444 23 D N -1.065 119.247 120.400 -0.146 0.000 2.182 23 D HA -0.120 4.523 4.640 0.005 0.000 0.201 23 D C 1.772 178.075 176.300 0.005 0.000 0.986 23 D CA 1.081 55.084 54.000 0.004 0.000 0.847 23 D CB -0.042 40.871 40.800 0.188 0.000 0.942 23 D HN 0.321 nan 8.370 nan 0.000 0.467 24 Q N -0.702 119.054 119.800 -0.072 0.000 2.444 24 Q HA 0.191 4.534 4.340 0.005 0.000 0.206 24 Q C 1.263 177.268 176.000 0.009 0.000 0.948 24 Q CA 0.691 56.474 55.803 -0.034 0.000 0.946 24 Q CB 0.397 29.082 28.738 -0.089 0.000 1.027 24 Q HN 0.387 nan 8.270 nan 0.000 0.513 25 G N 1.196 110.013 108.800 0.028 0.000 2.160 25 G HA2 -0.231 3.732 3.960 0.005 0.000 0.251 25 G HA3 -0.231 3.732 3.960 0.005 0.000 0.251 25 G C 0.047 175.008 174.900 0.101 0.000 1.008 25 G CA 0.067 45.206 45.100 0.063 0.000 0.724 25 G HN 0.205 nan 8.290 nan 0.000 0.514 26 Q N 0.016 119.897 119.800 0.133 0.000 2.260 26 Q HA 0.636 4.979 4.340 0.005 0.000 0.242 26 Q C 0.116 176.345 176.000 0.383 0.000 0.932 26 Q CA -0.128 55.815 55.803 0.235 0.000 0.891 26 Q CB 1.648 30.521 28.738 0.225 0.000 1.222 26 Q HN 0.247 nan 8.270 nan 0.000 0.453 27 S N 1.511 117.431 115.700 0.366 0.000 2.509 27 S HA 0.725 5.198 4.470 0.005 0.000 0.297 27 S C -0.938 173.964 174.600 0.504 0.000 1.118 27 S CA -0.764 57.624 58.200 0.313 0.000 1.074 27 S CB 0.669 63.935 63.200 0.110 0.000 1.038 27 S HN 0.560 nan 8.310 nan 0.000 0.498 28 W N 1.919 123.274 121.300 0.092 0.000 3.118 28 W HA 0.762 5.425 4.660 0.005 0.000 0.328 28 W C -1.367 175.181 176.519 0.049 0.000 1.239 28 W CA -1.118 56.288 57.345 0.101 0.000 1.176 28 W CB 0.603 30.148 29.460 0.142 0.000 1.433 28 W HN 0.489 nan 8.180 nan 0.000 0.562 29 K N 1.623 122.118 120.400 0.159 0.000 2.138 29 K HA 0.373 4.697 4.320 0.005 0.000 0.263 29 K C -0.712 175.967 176.600 0.132 0.000 0.965 29 K CA -0.120 56.184 56.287 0.029 0.000 0.868 29 K CB 1.447 33.959 32.500 0.019 0.000 1.083 29 K HN 0.430 nan 8.250 nan 0.000 0.443 30 E N 3.404 123.642 120.200 0.063 0.000 2.092 30 E HA 0.137 4.490 4.350 0.005 0.000 0.271 30 E C -0.842 175.811 176.600 0.088 0.000 0.919 30 E CA -0.492 55.992 56.400 0.139 0.000 0.760 30 E CB 1.456 31.235 29.700 0.131 0.000 1.106 30 E HN 0.542 nan 8.360 nan 0.000 0.408 31 E N 2.538 122.793 120.200 0.091 0.000 2.014 31 E HA 0.202 4.556 4.350 0.005 0.000 0.275 31 E C -0.412 176.223 176.600 0.059 0.000 0.997 31 E CA -0.554 55.880 56.400 0.057 0.000 0.804 31 E CB 1.558 31.281 29.700 0.039 0.000 1.090 31 E HN 0.168 nan 8.360 nan 0.000 0.401 32 V N 3.761 123.707 119.914 0.055 0.000 2.488 32 V HA 0.144 4.267 4.120 0.005 0.000 0.277 32 V C 0.378 176.489 176.094 0.028 0.000 1.046 32 V CA -0.499 61.830 62.300 0.050 0.000 0.986 32 V CB 1.405 33.264 31.823 0.061 0.000 0.989 32 V HN 0.292 nan 8.190 nan 0.000 0.475 33 V N 4.742 124.645 119.914 -0.018 0.000 2.417 33 V HA 0.477 4.600 4.120 0.005 0.000 0.291 33 V C 0.434 176.595 176.094 0.112 0.000 1.024 33 V CA -0.484 61.816 62.300 0.001 0.000 0.861 33 V CB 2.005 33.724 31.823 -0.172 0.000 0.985 33 V HN 1.034 nan 8.190 nan 0.000 0.436 34 T N 1.331 115.979 114.554 0.155 0.000 2.927 34 T HA 0.373 4.726 4.350 0.005 0.000 0.281 34 T C 1.161 176.004 174.700 0.238 0.000 0.998 34 T CA -0.244 61.958 62.100 0.171 0.000 1.019 34 T CB 1.837 70.772 68.868 0.111 0.000 1.061 34 T HN 0.254 nan 8.240 nan 0.000 0.518 35 V N 1.126 121.142 119.914 0.170 0.000 2.380 35 V HA -0.188 3.935 4.120 0.005 0.000 0.251 35 V C 2.343 178.556 176.094 0.198 0.000 1.063 35 V CA 2.321 64.720 62.300 0.166 0.000 1.055 35 V CB -0.939 30.918 31.823 0.056 0.000 0.657 35 V HN 0.969 nan 8.190 nan 0.000 0.455 36 E N -0.249 120.036 120.200 0.142 0.000 2.028 36 E HA -0.164 4.189 4.350 0.005 0.000 0.191 36 E C 2.232 178.914 176.600 0.137 0.000 0.988 36 E CA 1.981 58.450 56.400 0.113 0.000 0.799 36 E CB -0.661 29.086 29.700 0.077 0.000 0.755 36 E HN 0.615 nan 8.360 nan 0.000 0.447 37 T N 0.393 115.046 114.554 0.164 0.000 2.759 37 T HA -0.189 4.164 4.350 0.005 0.000 0.269 37 T C 1.255 176.098 174.700 0.239 0.000 1.042 37 T CA 1.056 63.258 62.100 0.168 0.000 1.140 37 T CB -0.306 68.662 68.868 0.167 0.000 0.864 37 T HN 0.382 nan 8.240 nan 0.000 0.455 38 W N 1.666 123.027 121.300 0.103 0.000 2.407 38 W HA -0.051 4.611 4.660 0.003 0.000 0.305 38 W C 1.817 178.385 176.519 0.083 0.000 1.196 38 W CA 0.708 58.131 57.345 0.130 0.000 1.311 38 W CB -0.120 29.498 29.460 0.263 0.000 1.135 38 W HN 0.289 nan 8.180 nan 0.000 0.514 39 Q N 0.199 120.104 119.800 0.175 0.000 2.541 39 Q HA -0.184 4.159 4.340 0.005 0.000 0.215 39 Q C 1.853 177.832 176.000 -0.035 0.000 0.977 39 Q CA 0.763 56.585 55.803 0.032 0.000 0.934 39 Q CB -0.141 28.645 28.738 0.081 0.000 0.988 39 Q HN 0.314 nan 8.270 nan 0.000 0.521 40 E N -0.323 119.857 120.200 -0.033 0.000 2.285 40 E HA -0.102 4.251 4.350 0.005 0.000 0.194 40 E C 1.243 177.780 176.600 -0.106 0.000 0.997 40 E CA 0.937 57.310 56.400 -0.045 0.000 0.845 40 E CB 0.202 29.896 29.700 -0.010 0.000 0.782 40 E HN 0.451 nan 8.360 nan 0.000 0.491 41 G N 0.624 109.299 108.800 -0.208 0.000 2.320 41 G HA2 -0.431 3.532 3.960 0.005 0.000 0.242 41 G HA3 -0.431 3.532 3.960 0.005 0.000 0.242 41 G C 1.324 176.080 174.900 -0.240 0.000 1.033 41 G CA 1.261 46.199 45.100 -0.270 0.000 0.620 41 G HN 0.482 nan 8.290 nan 0.000 0.517 42 S N 0.559 116.170 115.700 -0.149 0.000 2.359 42 S HA -0.039 4.434 4.470 0.005 0.000 0.222 42 S C 2.200 176.740 174.600 -0.101 0.000 1.038 42 S CA 1.603 59.744 58.200 -0.098 0.000 1.051 42 S CB -0.438 62.734 63.200 -0.047 0.000 0.944 42 S HN 0.696 nan 8.310 nan 0.000 0.433 43 L N 1.894 123.062 121.223 -0.092 0.000 2.093 43 L HA -0.000 4.343 4.340 0.005 0.000 0.208 43 L C 2.634 179.436 176.870 -0.113 0.000 1.085 43 L CA 2.018 56.851 54.840 -0.011 0.000 0.755 43 L CB -0.940 41.207 42.059 0.147 0.000 0.904 43 L HN 0.469 nan 8.230 nan 0.000 0.435 44 K N -0.186 119.895 120.400 -0.531 0.000 2.063 44 K HA -0.198 4.125 4.320 0.005 0.000 0.208 44 K C 1.977 178.424 176.600 -0.255 0.000 1.048 44 K CA 1.648 57.504 56.287 -0.719 0.000 0.928 44 K CB -0.038 31.777 32.500 -1.142 0.000 0.713 44 K HN 0.380 nan 8.250 nan 0.000 0.442 45 A N 0.675 123.368 122.820 -0.212 0.000 1.969 45 A HA -0.128 4.195 4.320 0.005 0.000 0.218 45 A C 2.000 179.532 177.584 -0.086 0.000 1.169 45 A CA 1.971 53.932 52.037 -0.127 0.000 0.635 45 A CB -0.553 18.381 19.000 -0.110 0.000 0.810 45 A HN 0.541 nan 8.150 nan 0.000 0.445 46 S N -1.702 113.966 115.700 -0.053 0.000 2.522 46 S HA 0.020 4.494 4.470 0.005 0.000 0.227 46 S C 0.629 175.225 174.600 -0.007 0.000 0.986 46 S CA 0.206 58.401 58.200 -0.009 0.000 0.929 46 S CB -1.087 62.136 63.200 0.038 0.000 0.769 46 S HN 0.435 nan 8.310 nan 0.000 0.529 47 C N 2.426 121.703 119.300 -0.039 0.000 2.514 47 C HA 0.410 4.873 4.460 0.005 0.000 0.392 47 C C 1.840 176.526 174.990 -0.507 0.000 1.294 47 C CA -0.817 58.062 59.018 -0.231 0.000 1.957 47 C CB 0.109 27.901 27.740 0.086 0.000 2.541 47 C HN 0.580 nan 8.230 nan 0.000 0.569 48 L N 3.487 124.068 121.223 -1.069 0.000 1.997 48 L HA -0.184 4.159 4.340 0.005 0.000 0.216 48 L C 1.192 177.656 176.870 -0.676 0.000 1.074 48 L CA 2.325 56.654 54.840 -0.850 0.000 0.763 48 L CB -0.474 40.955 42.059 -1.050 0.000 0.890 48 L HN 0.801 nan 8.230 nan 0.000 0.434 49 Y N -0.471 119.676 120.300 -0.255 0.000 2.720 49 Y HA 0.473 5.024 4.550 0.003 0.000 0.277 49 Y C 1.530 177.428 175.900 -0.003 0.000 1.144 49 Y CA -0.282 57.770 58.100 -0.080 0.000 1.221 49 Y CB -0.224 38.222 38.460 -0.024 0.000 1.163 49 Y HN 0.216 nan 8.280 nan 0.000 0.537 50 G N 0.756 109.596 108.800 0.066 0.000 2.296 50 G HA2 -0.280 3.684 3.960 0.005 0.000 0.282 50 G HA3 -0.280 3.684 3.960 0.005 0.000 0.282 50 G C -0.012 175.134 174.900 0.409 0.000 1.014 50 G CA 0.457 45.647 45.100 0.149 0.000 0.812 50 G HN 0.455 nan 8.290 nan 0.000 0.508 51 Q N -1.715 118.336 119.800 0.418 0.000 2.501 51 Q HA 0.742 5.085 4.340 0.005 0.000 0.288 51 Q C -0.205 176.022 176.000 0.379 0.000 1.051 51 Q CA -1.002 55.075 55.803 0.455 0.000 0.788 51 Q CB 1.894 30.818 28.738 0.309 0.000 1.469 51 Q HN 0.221 nan 8.270 nan 0.000 0.416 52 L N 1.450 122.782 121.223 0.182 0.000 2.304 52 L HA 0.633 4.976 4.340 0.005 0.000 0.268 52 L C -2.104 174.947 176.870 0.302 0.000 1.010 52 L CA -2.105 52.825 54.840 0.150 0.000 0.813 52 L CB 1.216 43.102 42.059 -0.288 0.000 1.315 52 L HN 0.445 nan 8.230 nan 0.000 0.445 53 P HA 0.090 nan 4.420 nan 0.000 0.272 53 P C -1.471 175.921 177.300 0.154 0.000 1.223 53 P CA -0.276 62.933 63.100 0.181 0.000 0.784 53 P CB 1.182 32.810 31.700 -0.121 0.000 0.923 54 K N 1.788 122.242 120.400 0.090 0.000 2.259 54 K HA 0.543 4.866 4.320 0.005 0.000 0.252 54 K C -1.837 174.758 176.600 -0.008 0.000 0.936 54 K CA -0.705 55.536 56.287 -0.077 0.000 0.810 54 K CB 1.144 33.614 32.500 -0.050 0.000 1.143 54 K HN 0.342 nan 8.250 nan 0.000 0.427 55 F N 1.911 121.690 119.950 -0.286 0.000 2.588 55 F HA 0.368 4.898 4.527 0.005 0.000 0.310 55 F C -1.345 174.361 175.800 -0.157 0.000 1.082 55 F CA -0.375 57.521 58.000 -0.174 0.000 0.929 55 F CB 2.342 41.242 39.000 -0.167 0.000 1.254 55 F HN 0.522 nan 8.300 nan 0.000 0.455 56 Q N 3.416 122.823 119.800 -0.655 0.000 2.323 56 Q HA 0.309 4.653 4.340 0.005 0.000 0.271 56 Q C -1.938 173.807 176.000 -0.426 0.000 1.048 56 Q CA -0.906 54.666 55.803 -0.385 0.000 0.792 56 Q CB 2.507 31.095 28.738 -0.250 0.000 1.280 56 Q HN 0.466 nan 8.270 nan 0.000 0.441 57 D N 1.934 122.263 120.400 -0.119 0.000 2.375 57 D HA 0.417 5.061 4.640 0.005 0.000 0.259 57 D C 0.476 176.766 176.300 -0.017 0.000 1.235 57 D CA 0.702 54.728 54.000 0.044 0.000 0.924 57 D CB 0.593 41.621 40.800 0.381 0.000 1.143 57 D HN 0.742 nan 8.370 nan 0.000 0.529 58 G N 4.239 112.990 108.800 -0.081 0.000 2.527 58 G HA2 -0.294 3.670 3.960 0.005 0.000 0.268 58 G HA3 -0.294 3.670 3.960 0.005 0.000 0.268 58 G C 0.566 175.434 174.900 -0.053 0.000 1.175 58 G CA 0.374 45.436 45.100 -0.063 0.000 0.962 58 G HN 0.554 nan 8.290 nan 0.000 0.560 59 D N 0.606 120.986 120.400 -0.034 0.000 2.328 59 D HA 0.155 4.799 4.640 0.005 0.000 0.221 59 D C 1.126 177.409 176.300 -0.028 0.000 1.072 59 D CA -0.057 53.925 54.000 -0.030 0.000 0.850 59 D CB 0.040 40.828 40.800 -0.020 0.000 0.922 59 D HN 0.489 nan 8.370 nan 0.000 0.516 60 L N 1.519 122.724 121.223 -0.030 0.000 2.283 60 L HA 0.239 4.582 4.340 0.005 0.000 0.287 60 L C -0.729 176.105 176.870 -0.060 0.000 1.073 60 L CA 0.110 54.928 54.840 -0.038 0.000 0.822 60 L CB 0.879 42.912 42.059 -0.042 0.000 1.186 60 L HN -0.142 nan 8.230 nan 0.000 0.436 61 T N 6.330 120.848 114.554 -0.061 0.000 2.767 61 T HA 0.553 4.906 4.350 0.005 0.000 0.284 61 T C -0.050 174.569 174.700 -0.135 0.000 0.973 61 T CA -0.300 61.729 62.100 -0.118 0.000 0.996 61 T CB 1.377 70.188 68.868 -0.095 0.000 0.927 61 T HN 0.424 nan 8.240 nan 0.000 0.456 62 L N 2.745 123.844 121.223 -0.207 0.000 2.333 62 L HA 0.695 5.038 4.340 0.005 0.000 0.263 62 L C -1.222 175.458 176.870 -0.317 0.000 1.014 62 L CA -1.144 53.613 54.840 -0.138 0.000 0.820 62 L CB 1.821 43.849 42.059 -0.051 0.000 1.352 62 L HN 0.624 nan 8.230 nan 0.000 0.421 63 Y N -0.493 119.864 120.300 0.095 0.000 2.634 63 Y HA 0.492 5.047 4.550 0.008 0.000 0.340 63 Y C -0.818 175.150 175.900 0.113 0.000 1.058 63 Y CA -0.821 57.360 58.100 0.135 0.000 1.081 63 Y CB 1.666 40.242 38.460 0.194 0.000 1.295 63 Y HN 0.425 nan 8.280 nan 0.000 0.487 64 Q N 0.094 120.048 119.800 0.257 0.000 2.476 64 Q HA -0.132 4.211 4.340 0.005 0.000 0.256 64 Q C 0.873 176.875 176.000 0.002 0.000 1.269 64 Q CA 0.587 56.458 55.803 0.114 0.000 0.627 64 Q CB -0.948 27.850 28.738 0.099 0.000 0.751 64 Q HN 1.015 nan 8.270 nan 0.000 0.317 65 S N 1.645 117.327 115.700 -0.030 0.000 2.380 65 S HA -0.284 4.189 4.470 0.005 0.000 0.229 65 S C 1.151 175.663 174.600 -0.146 0.000 1.043 65 S CA 2.036 60.167 58.200 -0.114 0.000 1.038 65 S CB -0.176 62.967 63.200 -0.095 0.000 0.872 65 S HN 0.676 nan 8.310 nan 0.000 0.456 66 N N 0.939 119.585 118.700 -0.090 0.000 2.381 66 N HA 0.016 4.759 4.740 0.005 0.000 0.182 66 N C 1.570 176.978 175.510 -0.171 0.000 1.025 66 N CA 1.382 54.367 53.050 -0.108 0.000 0.888 66 N CB -0.369 38.100 38.487 -0.031 0.000 0.965 66 N HN 0.438 nan 8.380 nan 0.000 0.438 67 T N 0.644 115.126 114.554 -0.120 0.000 2.857 67 T HA 0.057 4.410 4.350 0.005 0.000 0.266 67 T C 1.849 176.437 174.700 -0.187 0.000 1.048 67 T CA 0.641 62.677 62.100 -0.106 0.000 1.139 67 T CB -0.079 68.777 68.868 -0.021 0.000 0.874 67 T HN 0.171 nan 8.240 nan 0.000 0.455 68 I N 0.723 121.130 120.570 -0.271 0.000 2.202 68 I HA -0.114 4.059 4.170 0.005 0.000 0.242 68 I C 2.283 178.107 176.117 -0.488 0.000 1.091 68 I CA 1.109 62.125 61.300 -0.474 0.000 1.368 68 I CB -0.429 37.160 38.000 -0.685 0.000 1.058 68 I HN 0.172 nan 8.210 nan 0.000 0.410 69 L N 0.308 121.259 121.223 -0.453 0.000 1.989 69 L HA -0.248 4.095 4.340 0.005 0.000 0.211 69 L C 2.882 179.247 176.870 -0.842 0.000 1.071 69 L CA 1.644 56.177 54.840 -0.511 0.000 0.749 69 L CB -0.567 41.293 42.059 -0.331 0.000 0.890 69 L HN 0.187 nan 8.230 nan 0.000 0.431 70 R N -1.333 118.625 120.500 -0.904 0.000 2.081 70 R HA -0.219 4.124 4.340 0.005 0.000 0.235 70 R C 2.321 178.388 176.300 -0.388 0.000 1.131 70 R CA 1.630 57.156 56.100 -0.956 0.000 0.960 70 R CB -0.598 29.429 30.300 -0.454 0.000 0.856 70 R HN 0.393 nan 8.270 nan 0.000 0.436 71 H N 0.766 119.643 119.070 -0.322 0.000 2.290 71 H HA -0.125 4.434 4.556 0.006 0.000 0.298 71 H C 1.746 176.970 175.328 -0.173 0.000 1.087 71 H CA 1.604 57.545 56.048 -0.178 0.000 1.291 71 H CB -0.121 29.543 29.762 -0.163 0.000 1.369 71 H HN -0.015 nan 8.280 nan 0.000 0.492 72 L N 0.132 121.109 121.223 -0.410 0.000 2.083 72 L HA -0.014 4.329 4.340 0.005 0.000 0.209 72 L C 2.792 179.495 176.870 -0.280 0.000 1.083 72 L CA 1.919 56.506 54.840 -0.422 0.000 0.752 72 L CB -1.416 40.356 42.059 -0.478 0.000 0.899 72 L HN 0.573 nan 8.230 nan 0.000 0.433 73 G N -1.514 107.132 108.800 -0.257 0.000 2.408 73 G HA2 -0.280 3.683 3.960 0.005 0.000 0.217 73 G HA3 -0.280 3.683 3.960 0.005 0.000 0.217 73 G C 1.923 176.882 174.900 0.098 0.000 1.150 73 G CA 0.726 45.799 45.100 -0.045 0.000 0.776 73 G HN 0.283 nan 8.290 nan 0.000 0.542 74 R N 0.187 120.742 120.500 0.092 0.000 2.057 74 R HA -0.057 4.286 4.340 0.005 0.000 0.229 74 R C 2.967 179.265 176.300 -0.004 0.000 1.136 74 R CA 1.967 58.148 56.100 0.135 0.000 0.952 74 R CB -0.438 29.922 30.300 0.099 0.000 0.848 74 R HN 0.438 nan 8.270 nan 0.000 0.430 75 T N -1.476 112.999 114.554 -0.130 0.000 2.995 75 T HA -0.009 4.344 4.350 0.005 0.000 0.269 75 T C 1.393 176.061 174.700 -0.052 0.000 1.091 75 T CA 0.553 62.585 62.100 -0.114 0.000 1.128 75 T CB 0.129 68.864 68.868 -0.222 0.000 0.891 75 T HN 0.049 nan 8.240 nan 0.000 0.492 76 L N 0.892 122.082 121.223 -0.056 0.000 2.640 76 L HA 0.481 4.824 4.340 0.005 0.000 0.230 76 L C 1.776 178.647 176.870 0.001 0.000 1.123 76 L CA 0.561 55.386 54.840 -0.025 0.000 0.900 76 L CB -0.754 41.272 42.059 -0.055 0.000 1.146 76 L HN 0.626 nan 8.230 nan 0.000 0.484 77 G N 0.740 109.554 108.800 0.024 0.000 2.212 77 G HA2 -0.247 3.716 3.960 0.005 0.000 0.255 77 G HA3 -0.247 3.716 3.960 0.005 0.000 0.255 77 G C 0.368 175.298 174.900 0.050 0.000 1.062 77 G CA 0.286 45.412 45.100 0.044 0.000 0.815 77 G HN 0.327 nan 8.290 nan 0.000 0.497 78 L N -0.915 120.359 121.223 0.084 0.000 3.141 78 L HA 0.420 4.764 4.340 0.005 0.000 0.263 78 L C 0.468 177.434 176.870 0.160 0.000 1.312 78 L CA -0.606 54.278 54.840 0.072 0.000 1.012 78 L CB 0.255 42.364 42.059 0.082 0.000 1.408 78 L HN 0.176 nan 8.230 nan 0.000 0.559 79 Y N 1.286 121.640 120.300 0.090 0.000 2.698 79 Y HA 0.536 5.090 4.550 0.005 0.000 0.261 79 Y C 0.909 176.838 175.900 0.048 0.000 1.104 79 Y CA -0.610 57.574 58.100 0.141 0.000 1.145 79 Y CB 0.666 39.231 38.460 0.174 0.000 1.191 79 Y HN 0.315 nan 8.280 nan 0.000 0.564 80 G N 1.321 110.222 108.800 0.167 0.000 2.730 80 G HA2 -0.265 3.699 3.960 0.005 0.000 0.686 80 G HA3 -0.265 3.699 3.960 0.005 0.000 0.686 80 G C 0.583 175.526 174.900 0.072 0.000 1.343 80 G CA -0.183 44.978 45.100 0.101 0.000 0.826 80 G HN 0.441 nan 8.290 nan 0.000 0.582 81 K N -0.405 120.021 120.400 0.044 0.000 2.400 81 K HA 0.316 4.640 4.320 0.005 0.000 0.194 81 K C 0.544 177.157 176.600 0.022 0.000 1.033 81 K CA 1.428 57.733 56.287 0.030 0.000 1.021 81 K CB 0.217 32.732 32.500 0.025 0.000 0.808 81 K HN 0.878 nan 8.250 nan 0.000 0.505 82 D N -1.314 119.099 120.400 0.022 0.000 2.768 82 D HA 0.006 4.649 4.640 0.005 0.000 0.327 82 D C 0.308 176.609 176.300 0.002 0.000 1.302 82 D CA -0.824 53.181 54.000 0.007 0.000 0.897 82 D CB 0.605 41.409 40.800 0.007 0.000 1.420 82 D HN -0.127 nan 8.370 nan 0.000 0.494 83 Q N -0.770 119.023 119.800 -0.011 0.000 2.124 83 Q HA -0.235 4.109 4.340 0.005 0.000 0.202 83 Q C 1.788 177.790 176.000 0.004 0.000 0.977 83 Q CA 1.743 57.535 55.803 -0.018 0.000 0.850 83 Q CB -0.038 28.687 28.738 -0.022 0.000 0.901 83 Q HN 0.602 nan 8.270 nan 0.000 0.429 84 Q N 1.065 120.871 119.800 0.010 0.000 1.993 84 Q HA -0.216 4.127 4.340 0.005 0.000 0.202 84 Q C 1.760 177.777 176.000 0.029 0.000 0.984 84 Q CA 1.497 57.310 55.803 0.016 0.000 0.837 84 Q CB 0.099 28.844 28.738 0.012 0.000 0.902 84 Q HN 0.368 nan 8.270 nan 0.000 0.423 85 E N 0.019 120.240 120.200 0.034 0.000 2.118 85 E HA -0.217 4.137 4.350 0.005 0.000 0.195 85 E C 1.958 178.610 176.600 0.086 0.000 0.992 85 E CA 0.820 57.248 56.400 0.047 0.000 0.804 85 E CB -0.184 29.543 29.700 0.046 0.000 0.741 85 E HN 0.507 nan 8.360 nan 0.000 0.458 86 A N 1.677 124.562 122.820 0.108 0.000 1.908 86 A HA -0.182 4.141 4.320 0.005 0.000 0.218 86 A C 2.417 180.128 177.584 0.211 0.000 1.181 86 A CA 1.896 54.056 52.037 0.205 0.000 0.627 86 A CB -0.613 18.390 19.000 0.006 0.000 0.818 86 A HN 0.306 nan 8.150 nan 0.000 0.445 87 A N -0.388 122.496 122.820 0.107 0.000 1.898 87 A HA 0.009 4.333 4.320 0.005 0.000 0.216 87 A C 2.152 179.782 177.584 0.077 0.000 1.181 87 A CA 1.423 53.515 52.037 0.091 0.000 0.620 87 A CB -0.581 18.448 19.000 0.048 0.000 0.819 87 A HN 0.475 nan 8.150 nan 0.000 0.442 88 L N -0.523 120.731 121.223 0.052 0.000 2.083 88 L HA -0.149 4.195 4.340 0.005 0.000 0.209 88 L C 2.469 179.341 176.870 0.003 0.000 1.083 88 L CA 0.872 55.724 54.840 0.021 0.000 0.752 88 L CB -0.567 41.498 42.059 0.010 0.000 0.899 88 L HN 0.232 nan 8.230 nan 0.000 0.433 89 V N -0.331 119.588 119.914 0.008 0.000 2.343 89 V HA -0.280 3.843 4.120 0.005 0.000 0.247 89 V C 2.144 178.175 176.094 -0.104 0.000 1.051 89 V CA 1.830 64.056 62.300 -0.123 0.000 1.036 89 V CB -0.465 31.252 31.823 -0.177 0.000 0.654 89 V HN 0.425 nan 8.190 nan 0.000 0.451 90 D N -0.585 119.869 120.400 0.090 0.000 2.097 90 D HA -0.201 4.442 4.640 0.005 0.000 0.195 90 D C 2.079 178.429 176.300 0.083 0.000 0.989 90 D CA 1.559 55.653 54.000 0.157 0.000 0.827 90 D CB -0.258 40.672 40.800 0.217 0.000 0.966 90 D HN 0.364 nan 8.370 nan 0.000 0.456 91 M N 0.397 120.029 119.600 0.054 0.000 2.106 91 M HA -0.194 4.290 4.480 0.005 0.000 0.259 91 M C 1.975 178.293 176.300 0.029 0.000 1.068 91 M CA 1.287 56.605 55.300 0.029 0.000 1.100 91 M CB 0.082 32.686 32.600 0.006 0.000 1.351 91 M HN -0.135 nan 8.290 nan 0.000 0.404 92 V N 0.658 120.584 119.914 0.021 0.000 2.307 92 V HA -0.289 3.834 4.120 0.005 0.000 0.245 92 V C 2.234 178.392 176.094 0.108 0.000 1.045 92 V CA 2.170 64.519 62.300 0.081 0.000 1.024 92 V CB -1.114 30.724 31.823 0.024 0.000 0.651 92 V HN 0.617 nan 8.190 nan 0.000 0.449 93 N N 0.147 118.858 118.700 0.020 0.000 2.104 93 N HA -0.220 4.524 4.740 0.005 0.000 0.190 93 N C 1.496 177.066 175.510 0.100 0.000 1.024 93 N CA 1.844 54.926 53.050 0.054 0.000 0.853 93 N CB -0.079 38.483 38.487 0.124 0.000 1.008 93 N HN 0.460 nan 8.380 nan 0.000 0.424 94 D N -0.194 120.266 120.400 0.100 0.000 2.144 94 D HA -0.084 4.559 4.640 0.005 0.000 0.199 94 D C 1.810 178.173 176.300 0.104 0.000 0.984 94 D CA 1.125 55.179 54.000 0.091 0.000 0.834 94 D CB -0.779 40.064 40.800 0.072 0.000 0.955 94 D HN 0.417 nan 8.370 nan 0.000 0.465 95 G N 0.472 109.354 108.800 0.137 0.000 2.402 95 G HA2 -0.183 3.780 3.960 0.005 0.000 0.216 95 G HA3 -0.183 3.780 3.960 0.005 0.000 0.216 95 G C 1.842 176.927 174.900 0.309 0.000 1.162 95 G CA 0.664 45.886 45.100 0.204 0.000 0.777 95 G HN 0.233 nan 8.290 nan 0.000 0.539 96 V N 0.943 120.996 119.914 0.232 0.000 2.295 96 V HA -0.171 3.952 4.120 0.005 0.000 0.246 96 V C 2.683 178.817 176.094 0.066 0.000 1.049 96 V CA 2.319 64.638 62.300 0.032 0.000 1.024 96 V CB -0.331 31.447 31.823 -0.074 0.000 0.648 96 V HN 0.478 nan 8.190 nan 0.000 0.447 97 E N 0.744 120.996 120.200 0.085 0.000 2.085 97 E HA -0.240 4.113 4.350 0.005 0.000 0.194 97 E C 1.772 178.434 176.600 0.103 0.000 0.994 97 E CA 1.827 58.278 56.400 0.085 0.000 0.801 97 E CB -0.438 29.307 29.700 0.075 0.000 0.743 97 E HN 0.589 nan 8.360 nan 0.000 0.453 98 D N -0.348 120.116 120.400 0.107 0.000 2.104 98 D HA -0.157 4.486 4.640 0.005 0.000 0.194 98 D C 1.825 178.207 176.300 0.137 0.000 0.994 98 D CA 1.031 55.095 54.000 0.107 0.000 0.830 98 D CB -0.360 40.495 40.800 0.090 0.000 0.959 98 D HN 0.220 nan 8.370 nan 0.000 0.452 99 L N 0.729 122.042 121.223 0.150 0.000 2.141 99 L HA -0.017 4.326 4.340 0.005 0.000 0.209 99 L C 2.148 179.177 176.870 0.264 0.000 1.094 99 L CA 1.415 56.363 54.840 0.180 0.000 0.763 99 L CB -0.389 41.740 42.059 0.117 0.000 0.908 99 L HN -0.119 nan 8.230 nan 0.000 0.437 100 R N -1.557 119.064 120.500 0.202 0.000 2.115 100 R HA -0.155 4.188 4.340 0.005 0.000 0.230 100 R C 2.297 178.768 176.300 0.286 0.000 1.111 100 R CA 1.677 57.919 56.100 0.236 0.000 0.976 100 R CB -0.476 29.907 30.300 0.139 0.000 0.870 100 R HN 0.484 nan 8.270 nan 0.000 0.445 101 C N 0.718 120.146 119.300 0.214 0.000 2.446 101 C HA -0.016 4.447 4.460 0.005 0.000 0.277 101 C C 2.353 177.471 174.990 0.212 0.000 1.275 101 C CA 0.757 59.887 59.018 0.185 0.000 1.727 101 C CB -0.565 27.254 27.740 0.131 0.000 2.010 101 C HN 0.504 nan 8.230 nan 0.000 0.486 102 K N -0.317 120.239 120.400 0.261 0.000 2.057 102 K HA -0.168 4.155 4.320 0.005 0.000 0.206 102 K C 1.954 178.754 176.600 0.333 0.000 1.050 102 K CA 1.576 58.053 56.287 0.317 0.000 0.935 102 K CB -0.409 32.324 32.500 0.389 0.000 0.715 102 K HN 0.635 nan 8.250 nan 0.000 0.439 103 Y N 1.892 122.343 120.300 0.253 0.000 2.114 103 Y HA -0.225 4.329 4.550 0.006 0.000 0.284 103 Y C 1.906 177.793 175.900 -0.022 0.000 1.143 103 Y CA 1.428 59.547 58.100 0.030 0.000 1.135 103 Y CB -0.246 38.302 38.460 0.147 0.000 0.980 103 Y HN -0.081 nan 8.280 nan 0.000 0.499 104 I N -0.684 120.008 120.570 0.203 0.000 2.163 104 I HA -0.373 3.800 4.170 0.005 0.000 0.243 104 I C 2.823 179.012 176.117 0.120 0.000 1.085 104 I CA 1.777 63.187 61.300 0.185 0.000 1.347 104 I CB -0.717 37.450 38.000 0.279 0.000 1.044 104 I HN 0.277 nan 8.210 nan 0.000 0.408 105 S N 0.809 116.566 115.700 0.095 0.000 2.359 105 S HA -0.225 4.248 4.470 0.005 0.000 0.224 105 S C 1.988 176.581 174.600 -0.012 0.000 1.035 105 S CA 1.719 59.962 58.200 0.071 0.000 1.018 105 S CB -0.382 62.869 63.200 0.084 0.000 0.876 105 S HN 0.337 nan 8.310 nan 0.000 0.448 106 L N 1.995 123.132 121.223 -0.143 0.000 1.970 106 L HA -0.049 4.295 4.340 0.005 0.000 0.212 106 L C 2.070 178.806 176.870 -0.224 0.000 1.071 106 L CA 1.845 56.528 54.840 -0.261 0.000 0.751 106 L CB -0.773 40.924 42.059 -0.602 0.000 0.889 106 L HN 0.296 nan 8.230 nan 0.000 0.432 107 I N -0.846 119.505 120.570 -0.365 0.000 2.185 107 I HA -0.341 3.832 4.170 0.005 0.000 0.246 107 I C 2.290 178.151 176.117 -0.427 0.000 1.088 107 I CA 1.927 62.980 61.300 -0.411 0.000 1.347 107 I CB -1.411 36.135 38.000 -0.757 0.000 1.041 107 I HN 0.377 nan 8.210 nan 0.000 0.415 108 Y N -0.446 119.797 120.300 -0.094 0.000 2.498 108 Y HA 0.073 4.627 4.550 0.006 0.000 0.259 108 Y C 2.501 178.379 175.900 -0.037 0.000 1.086 108 Y CA 0.510 58.572 58.100 -0.064 0.000 1.287 108 Y CB -0.290 38.133 38.460 -0.061 0.000 1.146 108 Y HN -0.012 nan 8.280 nan 0.000 0.523 109 T N -0.113 114.494 114.554 0.088 0.000 3.021 109 T HA 0.030 4.383 4.350 0.005 0.000 0.245 109 T C 0.277 174.996 174.700 0.032 0.000 1.028 109 T CA 0.912 63.046 62.100 0.057 0.000 1.139 109 T CB -0.232 68.667 68.868 0.052 0.000 0.884 109 T HN 0.513 nan 8.240 nan 0.000 0.457 110 N N -0.298 118.410 118.700 0.013 0.000 2.805 110 N HA 0.172 4.916 4.740 0.005 0.000 0.216 110 N C 0.065 175.567 175.510 -0.013 0.000 1.447 110 N CA -0.401 52.655 53.050 0.010 0.000 0.785 110 N CB -0.321 38.170 38.487 0.007 0.000 1.458 110 N HN 0.002 nan 8.380 nan 0.000 0.547 111 Y N 1.440 121.671 120.300 -0.116 0.000 2.114 111 Y HA -0.163 4.389 4.550 0.004 0.000 0.284 111 Y C 1.824 177.668 175.900 -0.093 0.000 1.143 111 Y CA 1.946 59.957 58.100 -0.148 0.000 1.135 111 Y CB 0.245 38.595 38.460 -0.183 0.000 0.980 111 Y HN 0.378 nan 8.280 nan 0.000 0.499 112 E N 0.190 120.487 120.200 0.163 0.000 2.051 112 E HA -0.160 4.194 4.350 0.005 0.000 0.192 112 E C 2.318 178.918 176.600 -0.001 0.000 0.991 112 E CA 1.518 57.975 56.400 0.096 0.000 0.799 112 E CB -0.681 29.074 29.700 0.092 0.000 0.748 112 E HN 0.541 nan 8.360 nan 0.000 0.449 113 A N 0.139 122.956 122.820 -0.004 0.000 1.897 113 A HA 0.061 4.385 4.320 0.005 0.000 0.215 113 A C 2.290 179.858 177.584 -0.027 0.000 1.181 113 A CA 1.509 53.541 52.037 -0.010 0.000 0.620 113 A CB -0.710 18.291 19.000 0.003 0.000 0.821 113 A HN 0.325 nan 8.150 nan 0.000 0.443 114 G N -1.091 107.677 108.800 -0.053 0.000 3.088 114 G HA2 0.034 3.997 3.960 0.005 0.000 0.217 114 G HA3 0.034 3.997 3.960 0.005 0.000 0.217 114 G C 1.337 176.198 174.900 -0.064 0.000 1.159 114 G CA 0.642 45.718 45.100 -0.039 0.000 0.760 114 G HN 0.509 nan 8.290 nan 0.000 0.550 115 K N 0.785 121.071 120.400 -0.190 0.000 2.032 115 K HA -0.149 4.174 4.320 0.005 0.000 0.209 115 K C 1.794 178.368 176.600 -0.043 0.000 1.048 115 K CA 1.719 57.864 56.287 -0.238 0.000 0.927 115 K CB -0.022 32.210 32.500 -0.446 0.000 0.712 115 K HN 0.109 nan 8.250 nan 0.000 0.441 116 D N 0.998 121.381 120.400 -0.029 0.000 2.092 116 D HA -0.168 4.476 4.640 0.005 0.000 0.193 116 D C 1.631 177.953 176.300 0.037 0.000 0.994 116 D CA 1.239 55.245 54.000 0.010 0.000 0.828 116 D CB -0.416 40.386 40.800 0.004 0.000 0.963 116 D HN 0.266 nan 8.370 nan 0.000 0.450 117 D N -0.464 119.960 120.400 0.040 0.000 2.144 117 D HA -0.158 4.486 4.640 0.005 0.000 0.199 117 D C 1.947 178.288 176.300 0.068 0.000 0.984 117 D CA 0.565 54.592 54.000 0.045 0.000 0.834 117 D CB -0.387 40.437 40.800 0.041 0.000 0.955 117 D HN 0.306 nan 8.370 nan 0.000 0.465 118 Y N 1.303 121.592 120.300 -0.018 0.000 2.163 118 Y HA -0.200 4.353 4.550 0.005 0.000 0.288 118 Y C 2.272 178.193 175.900 0.036 0.000 1.136 118 Y CA 1.137 59.242 58.100 0.007 0.000 1.147 118 Y CB -0.192 38.255 38.460 -0.020 0.000 0.987 118 Y HN -0.222 nan 8.280 nan 0.000 0.509 119 V N 0.547 120.574 119.914 0.188 0.000 2.515 119 V HA -0.288 3.835 4.120 0.005 0.000 0.250 119 V C 2.110 178.233 176.094 0.049 0.000 1.058 119 V CA 2.120 64.500 62.300 0.133 0.000 1.064 119 V CB -0.527 31.370 31.823 0.124 0.000 0.675 119 V HN 0.339 nan 8.190 nan 0.000 0.461 120 K N 0.361 120.778 120.400 0.028 0.000 2.097 120 K HA -0.056 4.267 4.320 0.005 0.000 0.205 120 K C 2.173 178.764 176.600 -0.015 0.000 1.050 120 K CA 1.437 57.730 56.287 0.011 0.000 0.938 120 K CB -0.315 32.191 32.500 0.010 0.000 0.718 120 K HN 0.474 nan 8.250 nan 0.000 0.442 121 A N 1.103 123.887 122.820 -0.060 0.000 2.123 121 A HA 0.005 4.328 4.320 0.005 0.000 0.214 121 A C 1.943 179.452 177.584 -0.125 0.000 1.152 121 A CA 0.442 52.421 52.037 -0.097 0.000 0.728 121 A CB -0.371 18.547 19.000 -0.136 0.000 0.814 121 A HN 0.157 nan 8.150 nan 0.000 0.464 122 L N -0.191 120.947 121.223 -0.141 0.000 1.997 122 L HA -0.203 4.140 4.340 0.005 0.000 0.216 122 L C -0.373 176.486 176.870 -0.018 0.000 1.074 122 L CA 2.307 57.081 54.840 -0.110 0.000 0.763 122 L CB -1.397 40.661 42.059 -0.002 0.000 0.890 122 L HN 0.236 nan 8.230 nan 0.000 0.434 123 P HA -0.208 nan 4.420 nan 0.000 0.217 123 P C 1.396 178.777 177.300 0.136 0.000 1.158 123 P CA 2.026 65.275 63.100 0.250 0.000 0.887 123 P CB -0.268 31.554 31.700 0.203 0.000 0.792 124 G N -0.838 107.985 108.800 0.039 0.000 2.443 124 G HA2 -0.231 3.732 3.960 0.005 0.000 0.219 124 G HA3 -0.231 3.732 3.960 0.005 0.000 0.219 124 G C 1.508 176.363 174.900 -0.074 0.000 1.131 124 G CA 0.495 45.588 45.100 -0.012 0.000 0.775 124 G HN 0.251 nan 8.290 nan 0.000 0.547 125 Q N -0.216 119.529 119.800 -0.092 0.000 2.245 125 Q HA 0.186 4.529 4.340 0.005 0.000 0.201 125 Q C 2.595 178.550 176.000 -0.075 0.000 0.955 125 Q CA 0.457 56.203 55.803 -0.095 0.000 0.870 125 Q CB -0.013 28.654 28.738 -0.119 0.000 0.945 125 Q HN 0.499 nan 8.270 nan 0.000 0.461 126 L N -0.119 121.000 121.223 -0.173 0.000 2.249 126 L HA -0.000 4.343 4.340 0.005 0.000 0.207 126 L C 2.334 178.934 176.870 -0.450 0.000 1.090 126 L CA 0.332 55.007 54.840 -0.275 0.000 0.802 126 L CB -0.227 41.486 42.059 -0.577 0.000 0.947 126 L HN 0.085 nan 8.230 nan 0.000 0.453 127 K N 0.558 120.690 120.400 -0.447 0.000 2.107 127 K HA -0.230 4.094 4.320 0.005 0.000 0.211 127 K C -0.486 175.951 176.600 -0.273 0.000 1.049 127 K CA 2.068 58.187 56.287 -0.279 0.000 0.927 127 K CB -0.884 31.585 32.500 -0.053 0.000 0.714 127 K HN 0.202 nan 8.250 nan 0.000 0.452 128 P HA -0.154 nan 4.420 nan 0.000 0.216 128 P C 0.730 177.675 177.300 -0.593 0.000 1.150 128 P CA 1.308 64.098 63.100 -0.517 0.000 0.837 128 P CB 0.014 31.279 31.700 -0.726 0.000 0.786 129 F N -0.644 119.162 119.950 -0.240 0.000 2.293 129 F HA -0.042 4.488 4.527 0.005 0.000 0.297 129 F C 2.408 178.052 175.800 -0.259 0.000 1.089 129 F CA 0.893 58.738 58.000 -0.259 0.000 1.377 129 F CB -1.034 37.787 39.000 -0.299 0.000 1.051 129 F HN -0.072 nan 8.300 nan 0.000 0.511 130 E N 0.467 120.591 120.200 -0.127 0.000 2.072 130 E HA -0.133 4.221 4.350 0.005 0.000 0.191 130 E C 2.051 178.616 176.600 -0.059 0.000 0.985 130 E CA 1.988 58.342 56.400 -0.077 0.000 0.801 130 E CB -0.507 29.191 29.700 -0.003 0.000 0.750 130 E HN 0.211 nan 8.360 nan 0.000 0.452 131 T N 1.068 115.569 114.554 -0.088 0.000 2.684 131 T HA -0.138 4.215 4.350 0.005 0.000 0.267 131 T C 1.867 176.516 174.700 -0.085 0.000 1.036 131 T CA 1.405 63.458 62.100 -0.078 0.000 1.148 131 T CB -0.371 68.435 68.868 -0.103 0.000 0.863 131 T HN 0.115 nan 8.240 nan 0.000 0.436 132 L N 0.148 121.300 121.223 -0.117 0.000 2.043 132 L HA -0.131 4.212 4.340 0.005 0.000 0.212 132 L C 2.462 179.288 176.870 -0.072 0.000 1.075 132 L CA 0.878 55.659 54.840 -0.097 0.000 0.752 132 L CB -0.517 41.479 42.059 -0.106 0.000 0.891 132 L HN 0.206 nan 8.230 nan 0.000 0.432 133 L N -0.194 120.978 121.223 -0.085 0.000 2.017 133 L HA -0.207 4.136 4.340 0.005 0.000 0.208 133 L C 2.902 179.747 176.870 -0.043 0.000 1.073 133 L CA 2.224 57.017 54.840 -0.077 0.000 0.745 133 L CB -0.951 41.043 42.059 -0.109 0.000 0.894 133 L HN 0.418 nan 8.230 nan 0.000 0.432 134 S N -1.691 113.989 115.700 -0.035 0.000 2.442 134 S HA -0.213 4.260 4.470 0.005 0.000 0.236 134 S C 1.660 176.247 174.600 -0.022 0.000 1.007 134 S CA 0.935 59.123 58.200 -0.021 0.000 0.965 134 S CB -0.442 62.751 63.200 -0.013 0.000 0.773 134 S HN 0.621 nan 8.310 nan 0.000 0.504 135 Q N 0.956 120.739 119.800 -0.028 0.000 2.360 135 Q HA 0.254 4.597 4.340 0.005 0.000 0.202 135 Q C 0.327 176.318 176.000 -0.017 0.000 0.915 135 Q CA 0.067 55.855 55.803 -0.024 0.000 0.943 135 Q CB 0.050 28.770 28.738 -0.030 0.000 1.064 135 Q HN 0.679 nan 8.270 nan 0.000 0.511 136 N N 0.941 119.631 118.700 -0.016 0.000 2.696 136 N HA 0.050 4.793 4.740 0.005 0.000 0.246 136 N C -0.889 174.617 175.510 -0.006 0.000 1.057 136 N CA 0.016 53.063 53.050 -0.005 0.000 0.867 136 N CB 0.320 38.809 38.487 0.003 0.000 1.141 136 N HN 0.056 nan 8.380 nan 0.000 0.517 137 Q N 1.572 121.368 119.800 -0.006 0.000 2.457 137 Q HA -0.203 4.141 4.340 0.005 0.000 0.283 137 Q C 0.657 176.647 176.000 -0.016 0.000 1.234 137 Q CA 0.744 56.541 55.803 -0.010 0.000 0.877 137 Q CB -1.605 27.126 28.738 -0.011 0.000 1.250 137 Q HN 1.018 nan 8.270 nan 0.000 0.481 138 G N -1.437 107.354 108.800 -0.014 0.000 2.225 138 G HA2 -0.172 3.792 3.960 0.005 0.000 0.267 138 G HA3 -0.172 3.792 3.960 0.005 0.000 0.267 138 G C 0.750 175.642 174.900 -0.015 0.000 1.024 138 G CA 0.796 45.888 45.100 -0.013 0.000 0.784 138 G HN 1.605 nan 8.290 nan 0.000 0.507 139 G N -1.250 107.539 108.800 -0.019 0.000 2.168 139 G HA2 -0.298 3.666 3.960 0.005 0.000 0.257 139 G HA3 -0.298 3.666 3.960 0.005 0.000 0.257 139 G C 1.034 175.923 174.900 -0.018 0.000 0.997 139 G CA 1.329 46.419 45.100 -0.016 0.000 0.708 139 G HN 0.949 nan 8.290 nan 0.000 0.520 140 K N -0.016 120.358 120.400 -0.044 0.000 2.228 140 K HA 0.135 4.458 4.320 0.005 0.000 0.202 140 K C 2.597 179.096 176.600 -0.169 0.000 1.051 140 K CA 1.910 58.150 56.287 -0.078 0.000 0.960 140 K CB -0.192 32.269 32.500 -0.064 0.000 0.743 140 K HN 0.699 nan 8.250 nan 0.000 0.458 141 T N -2.646 111.786 114.554 -0.203 0.000 3.364 141 T HA 0.324 4.678 4.350 0.005 0.000 0.190 141 T C 0.437 174.703 174.700 -0.723 0.000 0.798 141 T CA -0.227 61.584 62.100 -0.482 0.000 1.773 141 T CB -0.226 68.485 68.868 -0.262 0.000 2.078 141 T HN -0.133 nan 8.240 nan 0.000 0.437 142 F N -0.862 119.124 119.950 0.060 0.000 2.679 142 F HA 0.642 5.173 4.527 0.005 0.000 0.341 142 F C 1.133 176.987 175.800 0.090 0.000 1.095 142 F CA -1.520 56.544 58.000 0.107 0.000 1.004 142 F CB 0.745 39.751 39.000 0.011 0.000 1.388 142 F HN 0.108 nan 8.300 nan 0.000 0.505 143 I N 0.499 121.249 120.570 0.301 0.000 2.454 143 I HA 0.013 4.186 4.170 0.005 0.000 0.254 143 I C -0.046 176.096 176.117 0.041 0.000 1.156 143 I CA 1.307 62.645 61.300 0.064 0.000 1.433 143 I CB -0.065 37.930 38.000 -0.008 0.000 1.082 143 I HN 0.098 nan 8.210 nan 0.000 0.432 144 V N 0.454 120.412 119.914 0.073 0.000 2.711 144 V HA 0.686 4.809 4.120 0.005 0.000 0.304 144 V C 0.230 176.369 176.094 0.075 0.000 1.097 144 V CA -0.356 61.968 62.300 0.040 0.000 0.906 144 V CB 0.743 32.562 31.823 -0.007 0.000 1.015 144 V HN 0.562 nan 8.190 nan 0.000 0.427 145 G N 4.958 113.800 108.800 0.071 0.000 2.645 145 G HA2 -0.181 3.782 3.960 0.005 0.000 0.246 145 G HA3 -0.181 3.782 3.960 0.005 0.000 0.246 145 G C 0.013 175.006 174.900 0.155 0.000 1.322 145 G CA 0.534 45.684 45.100 0.084 0.000 0.898 145 G HN 1.203 nan 8.290 nan 0.000 0.573 146 D N -0.336 120.160 120.400 0.159 0.000 2.395 146 D HA 0.243 4.886 4.640 0.005 0.000 0.213 146 D C 0.975 177.497 176.300 0.370 0.000 1.110 146 D CA 0.920 55.068 54.000 0.246 0.000 0.835 146 D CB 0.046 40.926 40.800 0.133 0.000 0.965 146 D HN 0.995 nan 8.370 nan 0.000 0.505 147 Q N -0.313 119.582 119.800 0.159 0.000 2.387 147 Q HA 0.460 4.803 4.340 0.005 0.000 0.273 147 Q C -0.497 175.072 176.000 -0.719 0.000 1.089 147 Q CA -1.114 54.585 55.803 -0.174 0.000 0.824 147 Q CB 2.194 30.872 28.738 -0.101 0.000 1.367 147 Q HN 0.108 nan 8.270 nan 0.000 0.443 148 I N 2.012 121.750 120.570 -1.387 0.000 2.779 148 I HA 0.171 4.344 4.170 0.005 0.000 0.285 148 I C -0.357 175.450 176.117 -0.517 0.000 1.134 148 I CA 0.347 60.840 61.300 -1.344 0.000 1.398 148 I CB 0.855 38.128 38.000 -1.211 0.000 1.404 148 I HN 0.980 nan 8.210 nan 0.000 0.587 149 S N 4.586 120.062 115.700 -0.373 0.000 2.661 149 S HA 0.325 4.799 4.470 0.005 0.000 0.285 149 S C 0.482 174.993 174.600 -0.149 0.000 1.138 149 S CA -0.721 57.344 58.200 -0.225 0.000 0.855 149 S CB 1.124 64.135 63.200 -0.315 0.000 1.136 149 S HN 0.641 nan 8.310 nan 0.000 0.484 150 F N 0.267 120.171 119.950 -0.077 0.000 2.250 150 F HA 0.173 4.703 4.527 0.005 0.000 0.301 150 F C 2.184 177.971 175.800 -0.023 0.000 1.077 150 F CA 0.832 58.820 58.000 -0.020 0.000 1.348 150 F CB -1.083 37.799 39.000 -0.198 0.000 1.040 150 F HN 0.660 nan 8.300 nan 0.000 0.509 151 A N 0.724 123.067 122.820 -0.794 0.000 1.972 151 A HA -0.162 4.161 4.320 0.005 0.000 0.219 151 A C 2.049 179.529 177.584 -0.173 0.000 1.169 151 A CA 1.763 53.512 52.037 -0.480 0.000 0.635 151 A CB -0.944 17.723 19.000 -0.556 0.000 0.810 151 A HN 0.481 nan 8.150 nan 0.000 0.446 152 D N -0.967 119.338 120.400 -0.158 0.000 2.084 152 D HA -0.175 4.469 4.640 0.005 0.000 0.194 152 D C 1.711 177.968 176.300 -0.072 0.000 0.990 152 D CA 1.632 55.596 54.000 -0.061 0.000 0.826 152 D CB -0.361 40.311 40.800 -0.214 0.000 0.971 152 D HN 0.605 nan 8.370 nan 0.000 0.453 153 Y N 1.311 121.588 120.300 -0.038 0.000 2.207 153 Y HA -0.137 4.416 4.550 0.005 0.000 0.287 153 Y C 2.246 178.129 175.900 -0.028 0.000 1.156 153 Y CA 1.011 59.086 58.100 -0.043 0.000 1.182 153 Y CB -0.652 37.763 38.460 -0.075 0.000 0.979 153 Y HN 0.047 nan 8.280 nan 0.000 0.521 154 N N -0.169 118.601 118.700 0.116 0.000 2.135 154 N HA -0.173 4.570 4.740 0.005 0.000 0.186 154 N C 1.856 177.353 175.510 -0.021 0.000 1.027 154 N CA 0.732 53.809 53.050 0.045 0.000 0.849 154 N CB -0.162 38.352 38.487 0.045 0.000 1.002 154 N HN 0.197 nan 8.380 nan 0.000 0.425 155 L N 1.198 122.386 121.223 -0.058 0.000 2.046 155 L HA -0.069 4.274 4.340 0.005 0.000 0.208 155 L C 2.042 178.888 176.870 -0.041 0.000 1.077 155 L CA 1.183 55.926 54.840 -0.161 0.000 0.747 155 L CB -0.810 41.133 42.059 -0.194 0.000 0.896 155 L HN 0.242 nan 8.230 nan 0.000 0.432 156 L N -0.090 121.180 121.223 0.079 0.000 2.012 156 L HA -0.241 4.102 4.340 0.005 0.000 0.210 156 L C 2.181 179.083 176.870 0.054 0.000 1.073 156 L CA 2.401 57.296 54.840 0.091 0.000 0.748 156 L CB -1.105 40.962 42.059 0.015 0.000 0.891 156 L HN 0.517 nan 8.230 nan 0.000 0.431 157 D N -1.122 119.310 120.400 0.053 0.000 2.104 157 D HA -0.247 4.396 4.640 0.005 0.000 0.194 157 D C 2.176 178.483 176.300 0.010 0.000 0.994 157 D CA 1.488 55.524 54.000 0.059 0.000 0.830 157 D CB -0.186 40.657 40.800 0.071 0.000 0.959 157 D HN 0.298 nan 8.370 nan 0.000 0.452 158 L N 0.268 121.471 121.223 -0.033 0.000 1.990 158 L HA -0.149 4.194 4.340 0.005 0.000 0.213 158 L C 2.224 179.129 176.870 0.059 0.000 1.072 158 L CA 1.619 56.434 54.840 -0.041 0.000 0.755 158 L CB -0.639 41.323 42.059 -0.162 0.000 0.889 158 L HN 0.220 nan 8.230 nan 0.000 0.432 159 L N -1.456 119.761 121.223 -0.010 0.000 1.989 159 L HA -0.279 4.064 4.340 0.005 0.000 0.211 159 L C 2.563 179.489 176.870 0.093 0.000 1.071 159 L CA 1.585 56.444 54.840 0.033 0.000 0.749 159 L CB -0.736 41.341 42.059 0.029 0.000 0.890 159 L HN 0.315 nan 8.230 nan 0.000 0.431 160 L N 0.230 121.498 121.223 0.076 0.000 1.990 160 L HA -0.263 4.080 4.340 0.005 0.000 0.213 160 L C 2.613 179.524 176.870 0.068 0.000 1.072 160 L CA 1.807 56.699 54.840 0.086 0.000 0.755 160 L CB -0.658 41.465 42.059 0.107 0.000 0.889 160 L HN 0.376 nan 8.230 nan 0.000 0.432 161 I N -3.249 117.322 120.570 0.003 0.000 2.454 161 I HA -0.260 3.913 4.170 0.005 0.000 0.254 161 I C 2.149 178.194 176.117 -0.120 0.000 1.156 161 I CA 1.521 62.762 61.300 -0.097 0.000 1.433 161 I CB -0.694 37.109 38.000 -0.328 0.000 1.082 161 I HN 0.237 nan 8.210 nan 0.000 0.432 162 H N 1.208 120.269 119.070 -0.015 0.000 2.428 162 H HA 0.029 4.588 4.556 0.005 0.000 0.296 162 H C 2.168 177.561 175.328 0.109 0.000 1.062 162 H CA 1.241 57.339 56.048 0.082 0.000 1.350 162 H CB 0.078 29.880 29.762 0.067 0.000 1.403 162 H HN 0.337 nan 8.280 nan 0.000 0.533 163 E N 0.243 120.544 120.200 0.169 0.000 2.153 163 E HA -0.115 4.238 4.350 0.005 0.000 0.194 163 E C 2.259 178.926 176.600 0.111 0.000 0.988 163 E CA 0.769 57.250 56.400 0.135 0.000 0.811 163 E CB -0.010 29.756 29.700 0.110 0.000 0.746 163 E HN 0.295 nan 8.360 nan 0.000 0.466 164 V N 1.245 121.216 119.914 0.096 0.000 2.379 164 V HA -0.212 3.911 4.120 0.005 0.000 0.245 164 V C 2.411 178.564 176.094 0.099 0.000 1.044 164 V CA 1.125 63.475 62.300 0.084 0.000 1.036 164 V CB -0.399 31.466 31.823 0.071 0.000 0.664 164 V HN 0.164 nan 8.190 nan 0.000 0.453 165 L N 0.617 121.910 121.223 0.117 0.000 2.027 165 L HA 0.151 4.494 4.340 0.005 0.000 0.206 165 L C 1.299 178.249 176.870 0.134 0.000 1.074 165 L CA 2.171 57.090 54.840 0.133 0.000 0.745 165 L CB -0.374 41.771 42.059 0.143 0.000 0.898 165 L HN 0.234 nan 8.230 nan 0.000 0.433 166 A N -0.377 122.539 122.820 0.159 0.000 2.893 166 A HA 0.597 4.920 4.320 0.005 0.000 0.333 166 A C -2.531 175.131 177.584 0.129 0.000 1.152 166 A CA -1.278 50.846 52.037 0.146 0.000 0.782 166 A CB -0.243 18.868 19.000 0.186 0.000 1.108 166 A HN 0.102 nan 8.150 nan 0.000 0.469 167 P HA 0.202 nan 4.420 nan 0.000 0.260 167 P C 1.215 178.564 177.300 0.082 0.000 1.172 167 P CA 2.322 65.474 63.100 0.086 0.000 0.760 167 P CB 0.642 32.383 31.700 0.067 0.000 0.773 168 G N 2.614 111.465 108.800 0.085 0.000 2.176 168 G HA2 -0.367 3.596 3.960 0.005 0.000 0.253 168 G HA3 -0.367 3.596 3.960 0.005 0.000 0.253 168 G C 1.098 176.055 174.900 0.094 0.000 0.979 168 G CA 0.146 45.292 45.100 0.076 0.000 0.641 168 G HN 0.690 nan 8.290 nan 0.000 0.530 169 C N -1.040 118.339 119.300 0.132 0.000 2.413 169 C HA 0.371 4.834 4.460 0.005 0.000 0.292 169 C C 2.239 177.384 174.990 0.258 0.000 1.435 169 C CA 1.019 60.144 59.018 0.179 0.000 1.791 169 C CB -0.966 26.895 27.740 0.202 0.000 1.784 169 C HN 0.293 nan 8.230 nan 0.000 0.548 170 L N 0.991 122.342 121.223 0.213 0.000 2.607 170 L HA 0.194 4.537 4.340 0.005 0.000 0.228 170 L C 1.772 178.739 176.870 0.162 0.000 1.123 170 L CA 1.162 56.166 54.840 0.273 0.000 0.890 170 L CB -0.727 41.447 42.059 0.192 0.000 1.103 170 L HN 0.181 nan 8.230 nan 0.000 0.468 171 D N 0.327 120.765 120.400 0.063 0.000 2.149 171 D HA -0.135 4.508 4.640 0.005 0.000 0.198 171 D C 2.063 178.291 176.300 -0.119 0.000 0.990 171 D CA 1.421 55.413 54.000 -0.013 0.000 0.839 171 D CB 0.118 40.907 40.800 -0.019 0.000 0.948 171 D HN 0.294 nan 8.370 nan 0.000 0.460 172 A N -0.573 122.068 122.820 -0.299 0.000 2.235 172 A HA 0.062 4.385 4.320 0.005 0.000 0.208 172 A C 0.020 177.081 177.584 -0.872 0.000 1.172 172 A CA 0.107 51.773 52.037 -0.619 0.000 0.786 172 A CB -0.326 18.171 19.000 -0.839 0.000 0.804 172 A HN 0.075 nan 8.150 nan 0.000 0.479 173 F N -0.194 119.759 119.950 0.006 0.000 2.686 173 F HA 0.315 4.846 4.527 0.006 0.000 0.365 173 F C -1.718 174.087 175.800 0.007 0.000 1.196 173 F CA -2.534 55.468 58.000 0.002 0.000 1.198 173 F CB 1.270 40.272 39.000 0.004 0.000 1.454 173 F HN -0.012 nan 8.300 nan 0.000 0.539 174 P HA -0.215 nan 4.420 nan 0.000 0.216 174 P C 1.735 179.085 177.300 0.084 0.000 1.153 174 P CA 1.301 64.443 63.100 0.070 0.000 0.858 174 P CB 0.672 32.391 31.700 0.032 0.000 0.789 175 L N -0.915 120.361 121.223 0.088 0.000 2.017 175 L HA -0.107 4.236 4.340 0.005 0.000 0.208 175 L C 2.888 179.808 176.870 0.084 0.000 1.073 175 L CA 1.541 56.420 54.840 0.065 0.000 0.745 175 L CB -1.870 40.209 42.059 0.033 0.000 0.894 175 L HN -0.094 nan 8.230 nan 0.000 0.432 176 L N -1.597 119.680 121.223 0.090 0.000 2.017 176 L HA -0.225 4.119 4.340 0.005 0.000 0.208 176 L C 2.536 179.504 176.870 0.163 0.000 1.073 176 L CA 1.194 56.081 54.840 0.079 0.000 0.745 176 L CB -0.595 41.493 42.059 0.048 0.000 0.894 176 L HN 0.224 nan 8.230 nan 0.000 0.432 177 S N 0.068 115.856 115.700 0.146 0.000 2.353 177 S HA -0.236 4.237 4.470 0.005 0.000 0.222 177 S C 2.165 176.826 174.600 0.102 0.000 1.035 177 S CA 1.437 59.709 58.200 0.119 0.000 1.025 177 S CB -0.417 62.840 63.200 0.095 0.000 0.902 177 S HN 0.517 nan 8.310 nan 0.000 0.440 178 A N 0.321 123.197 122.820 0.092 0.000 1.933 178 A HA -0.115 4.208 4.320 0.005 0.000 0.218 178 A C 1.940 179.571 177.584 0.077 0.000 1.175 178 A CA 1.606 53.681 52.037 0.063 0.000 0.628 178 A CB -0.916 18.110 19.000 0.044 0.000 0.814 178 A HN 0.619 nan 8.150 nan 0.000 0.444 179 Y N 0.579 120.861 120.300 -0.030 0.000 2.114 179 Y HA -0.206 4.347 4.550 0.005 0.000 0.284 179 Y C 2.320 178.195 175.900 -0.041 0.000 1.143 179 Y CA 2.139 60.208 58.100 -0.052 0.000 1.135 179 Y CB -0.423 38.011 38.460 -0.044 0.000 0.980 179 Y HN 0.061 nan 8.280 nan 0.000 0.499 180 V N 0.447 120.438 119.914 0.128 0.000 2.255 180 V HA -0.323 3.800 4.120 0.005 0.000 0.247 180 V C 2.633 178.695 176.094 -0.053 0.000 1.051 180 V CA 2.102 64.411 62.300 0.014 0.000 1.018 180 V CB -1.638 30.239 31.823 0.090 0.000 0.641 180 V HN 0.669 nan 8.190 nan 0.000 0.445 181 G N -0.670 108.121 108.800 -0.014 0.000 2.446 181 G HA2 -0.316 3.648 3.960 0.005 0.000 0.217 181 G HA3 -0.316 3.648 3.960 0.005 0.000 0.217 181 G C 1.711 176.574 174.900 -0.062 0.000 1.168 181 G CA 1.052 46.137 45.100 -0.025 0.000 0.771 181 G HN 0.416 nan 8.290 nan 0.000 0.551 182 R N -0.080 120.367 120.500 -0.089 0.000 2.080 182 R HA -0.000 4.343 4.340 0.005 0.000 0.236 182 R C 2.648 178.857 176.300 -0.153 0.000 1.137 182 R CA 1.401 57.429 56.100 -0.120 0.000 0.943 182 R CB -0.455 29.753 30.300 -0.152 0.000 0.846 182 R HN 0.390 nan 8.270 nan 0.000 0.431 183 L N 0.232 121.305 121.223 -0.250 0.000 2.046 183 L HA -0.147 4.196 4.340 0.005 0.000 0.208 183 L C 2.451 179.244 176.870 -0.128 0.000 1.077 183 L CA 1.407 56.100 54.840 -0.244 0.000 0.747 183 L CB -0.349 41.446 42.059 -0.442 0.000 0.896 183 L HN 0.254 nan 8.230 nan 0.000 0.432 184 S N -0.060 115.575 115.700 -0.108 0.000 2.442 184 S HA -0.117 4.356 4.470 0.005 0.000 0.236 184 S C 1.958 176.539 174.600 -0.032 0.000 1.007 184 S CA 1.046 59.214 58.200 -0.054 0.000 0.965 184 S CB -0.159 63.017 63.200 -0.041 0.000 0.773 184 S HN 0.500 nan 8.310 nan 0.000 0.504 185 A N 1.201 123.998 122.820 -0.039 0.000 2.169 185 A HA 0.139 4.462 4.320 0.005 0.000 0.212 185 A C 0.952 178.531 177.584 -0.007 0.000 1.153 185 A CA -0.050 51.974 52.037 -0.021 0.000 0.756 185 A CB -0.117 18.867 19.000 -0.026 0.000 0.813 185 A HN 0.354 nan 8.150 nan 0.000 0.471 186 R N 0.621 121.116 120.500 -0.007 0.000 2.480 186 R HA 0.099 4.442 4.340 0.005 0.000 0.303 186 R C -1.766 174.554 176.300 0.033 0.000 0.985 186 R CA -1.030 55.080 56.100 0.017 0.000 1.051 186 R CB -0.035 30.282 30.300 0.029 0.000 0.935 186 R HN 0.181 nan 8.270 nan 0.000 0.410 187 P HA -0.337 nan 4.420 nan 0.000 0.216 187 P C 0.514 177.848 177.300 0.057 0.000 1.151 187 P CA 1.708 64.832 63.100 0.040 0.000 0.953 187 P CB 0.171 31.892 31.700 0.036 0.000 0.789 188 K N -1.071 119.368 120.400 0.065 0.000 2.103 188 K HA -0.122 4.201 4.320 0.005 0.000 0.207 188 K C 2.236 178.907 176.600 0.118 0.000 1.048 188 K CA 1.081 57.418 56.287 0.084 0.000 0.930 188 K CB -0.765 31.778 32.500 0.071 0.000 0.716 188 K HN 0.150 nan 8.250 nan 0.000 0.444 189 L N 1.281 122.568 121.223 0.108 0.000 2.027 189 L HA -0.210 4.133 4.340 0.005 0.000 0.206 189 L C 2.623 179.567 176.870 0.122 0.000 1.074 189 L CA 1.393 56.315 54.840 0.138 0.000 0.745 189 L CB -0.242 41.881 42.059 0.107 0.000 0.898 189 L HN 0.179 nan 8.230 nan 0.000 0.433 190 K N -0.088 120.352 120.400 0.066 0.000 2.020 190 K HA -0.248 4.075 4.320 0.005 0.000 0.212 190 K C 2.000 178.626 176.600 0.042 0.000 1.050 190 K CA 1.745 58.051 56.287 0.032 0.000 0.929 190 K CB -0.199 32.315 32.500 0.024 0.000 0.714 190 K HN 0.351 nan 8.250 nan 0.000 0.443 191 A N 0.654 123.517 122.820 0.072 0.000 1.908 191 A HA -0.195 4.128 4.320 0.005 0.000 0.218 191 A C 2.042 179.692 177.584 0.110 0.000 1.181 191 A CA 1.639 53.724 52.037 0.079 0.000 0.627 191 A CB -0.877 18.176 19.000 0.088 0.000 0.818 191 A HN 0.567 nan 8.150 nan 0.000 0.445 192 F N 0.539 120.492 119.950 0.005 0.000 2.075 192 F HA -0.102 4.428 4.527 0.005 0.000 0.297 192 F C 1.875 177.643 175.800 -0.053 0.000 1.113 192 F CA 1.680 59.688 58.000 0.014 0.000 1.218 192 F CB -0.450 38.571 39.000 0.035 0.000 0.984 192 F HN 0.129 nan 8.300 nan 0.000 0.472 193 L N -0.044 121.027 121.223 -0.254 0.000 2.187 193 L HA -0.182 4.161 4.340 0.005 0.000 0.213 193 L C 2.498 179.225 176.870 -0.239 0.000 1.100 193 L CA 1.135 55.636 54.840 -0.564 0.000 0.765 193 L CB -0.964 40.876 42.059 -0.364 0.000 0.904 193 L HN 0.300 nan 8.230 nan 0.000 0.437 194 A N -0.795 121.962 122.820 -0.105 0.000 2.195 194 A HA 0.050 4.373 4.320 0.005 0.000 0.210 194 A C 1.335 178.909 177.584 -0.016 0.000 1.165 194 A CA 0.390 52.412 52.037 -0.024 0.000 0.806 194 A CB -0.209 18.789 19.000 -0.005 0.000 0.847 194 A HN 0.403 nan 8.150 nan 0.000 0.482 195 S N -0.213 115.453 115.700 -0.056 0.000 2.585 195 S HA 0.306 4.779 4.470 0.005 0.000 0.273 195 S C -1.713 172.873 174.600 -0.022 0.000 1.339 195 S CA -0.779 57.402 58.200 -0.032 0.000 1.028 195 S CB 0.897 64.086 63.200 -0.018 0.000 0.906 195 S HN 0.048 nan 8.310 nan 0.000 0.528 196 P HA -0.104 nan 4.420 nan 0.000 0.218 196 P C 1.328 178.626 177.300 -0.003 0.000 1.148 196 P CA 1.149 64.248 63.100 -0.002 0.000 0.822 196 P CB 0.032 31.733 31.700 0.002 0.000 0.784 197 E N -1.957 118.246 120.200 0.005 0.000 2.160 197 E HA -0.241 4.112 4.350 0.005 0.000 0.195 197 E C 1.627 178.246 176.600 0.032 0.000 0.991 197 E CA 1.049 57.473 56.400 0.040 0.000 0.810 197 E CB -0.238 29.517 29.700 0.091 0.000 0.742 197 E HN 0.287 nan 8.360 nan 0.000 0.466 198 Y N -0.743 119.416 120.300 -0.236 0.000 2.351 198 Y HA 0.012 4.566 4.550 0.006 0.000 0.291 198 Y C 1.994 177.811 175.900 -0.138 0.000 1.153 198 Y CA 0.660 58.592 58.100 -0.281 0.000 1.193 198 Y CB -0.194 37.862 38.460 -0.673 0.000 1.187 198 Y HN -0.173 nan 8.280 nan 0.000 0.524 199 V N 1.819 121.731 119.914 -0.004 0.000 2.380 199 V HA -0.335 3.789 4.120 0.005 0.000 0.251 199 V C 1.196 177.231 176.094 -0.099 0.000 1.063 199 V CA 2.258 64.532 62.300 -0.043 0.000 1.055 199 V CB -0.699 31.147 31.823 0.038 0.000 0.657 199 V HN 0.487 nan 8.190 nan 0.000 0.455 200 N N -0.137 118.520 118.700 -0.071 0.000 2.370 200 N HA 0.137 4.880 4.740 0.005 0.000 0.198 200 N C -0.105 175.367 175.510 -0.062 0.000 1.156 200 N CA 0.137 53.155 53.050 -0.054 0.000 0.839 200 N CB 0.280 38.753 38.487 -0.024 0.000 0.989 200 N HN 0.299 nan 8.380 nan 0.000 0.468 201 L N 2.469 123.626 121.223 -0.109 0.000 2.295 201 L HA 0.430 4.773 4.340 0.005 0.000 0.285 201 L C -2.040 174.765 176.870 -0.109 0.000 1.035 201 L CA -2.158 52.633 54.840 -0.083 0.000 0.806 201 L CB 1.425 43.440 42.059 -0.074 0.000 1.214 201 L HN -0.058 nan 8.230 nan 0.000 0.426 202 P HA 0.168 nan 4.420 nan 0.000 0.274 202 P C 1.049 178.323 177.300 -0.043 0.000 1.231 202 P CA -0.183 62.882 63.100 -0.059 0.000 0.790 202 P CB 1.167 32.841 31.700 -0.042 0.000 0.951 203 I N 0.929 121.475 120.570 -0.039 0.000 2.179 203 I HA -0.221 3.952 4.170 0.005 0.000 0.242 203 I C 0.920 177.084 176.117 0.079 0.000 1.088 203 I CA 1.636 62.943 61.300 0.011 0.000 1.357 203 I CB -0.422 37.599 38.000 0.036 0.000 1.051 203 I HN 0.456 nan 8.210 nan 0.000 0.409 204 N N -0.787 117.938 118.700 0.042 0.000 2.453 204 N HA 0.364 5.108 4.740 0.005 0.000 0.290 204 N C 0.611 176.141 175.510 0.035 0.000 1.250 204 N CA -0.150 52.942 53.050 0.069 0.000 0.815 204 N CB 1.329 39.766 38.487 -0.082 0.000 1.381 204 N HN -0.039 nan 8.380 nan 0.000 0.510 205 G N -0.466 108.404 108.800 0.116 0.000 2.880 205 G HA2 -0.140 3.823 3.960 0.005 0.000 0.209 205 G HA3 -0.140 3.823 3.960 0.005 0.000 0.209 205 G C 0.627 175.534 174.900 0.012 0.000 1.157 205 G CA 0.195 45.312 45.100 0.028 0.000 0.779 205 G HN 0.689 nan 8.290 nan 0.000 0.539 206 N N -0.320 118.366 118.700 -0.023 0.000 2.230 206 N HA 0.187 4.930 4.740 0.005 0.000 0.202 206 N C 1.426 176.836 175.510 -0.167 0.000 1.119 206 N CA 0.370 53.365 53.050 -0.091 0.000 0.851 206 N CB 0.028 38.439 38.487 -0.126 0.000 0.990 206 N HN 0.303 nan 8.380 nan 0.000 0.497 207 G N 0.144 108.847 108.800 -0.161 0.000 2.162 207 G HA2 -0.307 3.657 3.960 0.005 0.000 0.260 207 G HA3 -0.307 3.657 3.960 0.005 0.000 0.260 207 G C -0.337 174.415 174.900 -0.246 0.000 0.976 207 G CA 0.375 45.375 45.100 -0.167 0.000 0.655 207 G HN 0.492 nan 8.290 nan 0.000 0.533 208 K N 0.371 120.564 120.400 -0.346 0.000 2.138 208 K HA 0.647 4.971 4.320 0.005 0.000 0.263 208 K C 0.430 176.831 176.600 -0.331 0.000 0.965 208 K CA -0.361 55.626 56.287 -0.499 0.000 0.868 208 K CB 1.261 33.304 32.500 -0.762 0.000 1.083 208 K HN 0.651 nan 8.250 nan 0.000 0.443 209 Q N 0.000 119.667 119.800 -0.222 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 209 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 209 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481