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 4gss_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIFTNY 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 0.000 177.102 177.300 -0.329 0.000 1.155 2 P CA 0.000 62.905 63.100 -0.326 0.000 0.800 2 P CB 0.000 31.584 31.700 -0.194 0.000 0.726 3 Y N -0.232 120.050 120.300 -0.031 0.000 2.409 3 Y HA 0.687 5.241 4.550 0.006 0.000 0.339 3 Y C 0.198 175.991 175.900 -0.178 0.000 1.033 3 Y CA -0.241 57.755 58.100 -0.174 0.000 1.094 3 Y CB 2.165 40.646 38.460 0.035 0.000 1.210 3 Y HN 0.126 nan 8.280 nan 0.000 0.456 4 T N 2.496 116.872 114.554 -0.298 0.000 2.991 4 T HA 0.461 4.815 4.350 0.006 0.000 0.303 4 T C -1.262 173.287 174.700 -0.251 0.000 1.015 4 T CA -0.726 61.285 62.100 -0.149 0.000 1.007 4 T CB 1.180 69.966 68.868 -0.136 0.000 1.034 4 T HN 0.542 nan 8.240 nan 0.000 0.446 5 V N 2.331 122.284 119.914 0.065 0.000 2.417 5 V HA 0.863 4.987 4.120 0.006 0.000 0.291 5 V C -0.859 175.312 176.094 0.128 0.000 1.024 5 V CA -0.553 61.836 62.300 0.149 0.000 0.861 5 V CB 1.448 33.423 31.823 0.254 0.000 0.985 5 V HN 0.649 nan 8.190 nan 0.000 0.436 6 V N 7.765 127.732 119.914 0.089 0.000 2.347 6 V HA 0.641 4.765 4.120 0.006 0.000 0.280 6 V C -0.584 175.580 176.094 0.117 0.000 1.021 6 V CA -0.267 62.075 62.300 0.069 0.000 0.847 6 V CB 0.771 32.608 31.823 0.023 0.000 0.990 6 V HN 0.985 nan 8.190 nan 0.000 0.444 7 Y N 4.398 124.628 120.300 -0.116 0.000 2.725 7 Y HA 0.620 5.173 4.550 0.006 0.000 0.333 7 Y C -0.784 174.975 175.900 -0.235 0.000 1.242 7 Y CA -1.974 56.007 58.100 -0.198 0.000 1.059 7 Y CB 1.432 39.888 38.460 -0.007 0.000 1.306 7 Y HN 0.476 nan 8.280 nan 0.000 0.454 8 F N 3.867 123.435 119.950 -0.638 0.000 2.435 8 F HA 0.336 4.867 4.527 0.005 0.000 0.316 8 F C -1.543 174.072 175.800 -0.307 0.000 1.220 8 F CA -1.535 56.169 58.000 -0.493 0.000 1.241 8 F CB 0.119 38.734 39.000 -0.641 0.000 1.234 8 F HN 0.212 nan 8.300 nan 0.000 0.569 9 P HA 0.100 nan 4.420 nan 0.000 0.225 9 P C -0.947 176.371 177.300 0.030 0.000 1.768 9 P CA 0.361 63.488 63.100 0.045 0.000 0.943 9 P CB -0.292 31.432 31.700 0.041 0.000 1.936 10 V N -1.710 118.227 119.914 0.039 0.000 3.159 10 V HA 0.475 4.599 4.120 0.006 0.000 0.308 10 V C 1.309 177.541 176.094 0.229 0.000 1.190 10 V CA -1.191 61.152 62.300 0.072 0.000 1.037 10 V CB 2.442 34.280 31.823 0.025 0.000 1.060 10 V HN -0.073 nan 8.190 nan 0.000 0.437 11 R N 1.442 122.051 120.500 0.181 0.000 2.052 11 R HA 0.273 4.617 4.340 0.006 0.000 0.226 11 R C 1.771 178.271 176.300 0.333 0.000 1.145 11 R CA 1.281 57.512 56.100 0.219 0.000 0.952 11 R CB -0.858 29.490 30.300 0.081 0.000 0.847 11 R HN 1.380 nan 8.270 nan 0.000 0.431 12 G N 1.471 110.450 108.800 0.299 0.000 2.684 12 G HA2 -0.414 3.550 3.960 0.006 0.000 0.342 12 G HA3 -0.414 3.550 3.960 0.006 0.000 0.342 12 G C 0.534 175.570 174.900 0.226 0.000 1.316 12 G CA 1.012 46.313 45.100 0.336 0.000 0.994 12 G HN 0.412 nan 8.290 nan 0.000 0.541 13 R N -0.704 119.903 120.500 0.179 0.000 2.328 13 R HA 0.204 4.548 4.340 0.006 0.000 0.200 13 R C 1.756 177.934 176.300 -0.204 0.000 0.983 13 R CA 0.686 56.774 56.100 -0.020 0.000 1.062 13 R CB -0.362 29.929 30.300 -0.015 0.000 0.956 13 R HN 0.385 nan 8.270 nan 0.000 0.479 14 C N -1.157 118.001 119.300 -0.237 0.000 3.230 14 C HA 0.299 4.763 4.460 0.006 0.000 0.300 14 C C 2.472 177.441 174.990 -0.036 0.000 1.292 14 C CA -0.179 58.695 59.018 -0.241 0.000 1.707 14 C CB 0.154 27.684 27.740 -0.350 0.000 2.181 14 C HN 0.549 nan 8.230 nan 0.000 0.655 15 A N 1.493 124.363 122.820 0.084 0.000 1.892 15 A HA -0.084 4.239 4.320 0.006 0.000 0.218 15 A C 2.353 180.001 177.584 0.107 0.000 1.188 15 A CA 2.380 54.540 52.037 0.204 0.000 0.631 15 A CB -0.930 18.225 19.000 0.258 0.000 0.822 15 A HN 0.567 nan 8.150 nan 0.000 0.447 16 A N 0.069 122.905 122.820 0.026 0.000 1.877 16 A HA -0.001 4.323 4.320 0.006 0.000 0.216 16 A C 2.130 179.611 177.584 -0.172 0.000 1.186 16 A CA 1.827 53.853 52.037 -0.017 0.000 0.620 16 A CB -0.826 18.180 19.000 0.008 0.000 0.822 16 A HN 1.083 nan 8.150 nan 0.000 0.443 17 L N -1.978 119.096 121.223 -0.250 0.000 2.141 17 L HA 0.056 4.400 4.340 0.006 0.000 0.209 17 L C 2.139 178.658 176.870 -0.585 0.000 1.094 17 L CA 1.835 56.419 54.840 -0.426 0.000 0.763 17 L CB -0.698 41.089 42.059 -0.452 0.000 0.908 17 L HN 0.168 nan 8.230 nan 0.000 0.437 18 R N -0.181 120.032 120.500 -0.478 0.000 2.075 18 R HA 0.032 4.376 4.340 0.006 0.000 0.232 18 R C 2.300 178.069 176.300 -0.884 0.000 1.126 18 R CA 1.927 57.632 56.100 -0.658 0.000 0.963 18 R CB -0.462 29.799 30.300 -0.063 0.000 0.858 18 R HN 0.408 nan 8.270 nan 0.000 0.435 19 M N 0.469 119.705 119.600 -0.607 0.000 2.117 19 M HA -0.186 4.297 4.480 0.006 0.000 0.262 19 M C 2.390 178.233 176.300 -0.762 0.000 1.065 19 M CA 1.504 56.449 55.300 -0.592 0.000 1.114 19 M CB -0.366 32.148 32.600 -0.142 0.000 1.361 19 M HN 0.234 nan 8.290 nan 0.000 0.408 20 L N 0.705 121.320 121.223 -1.013 0.000 1.994 20 L HA -0.234 4.110 4.340 0.006 0.000 0.208 20 L C 2.293 178.649 176.870 -0.856 0.000 1.071 20 L CA 1.459 55.427 54.840 -1.454 0.000 0.745 20 L CB -0.235 41.160 42.059 -1.105 0.000 0.892 20 L HN 0.255 nan 8.230 nan 0.000 0.431 21 L N -0.311 120.438 121.223 -0.791 0.000 2.042 21 L HA -0.236 4.108 4.340 0.006 0.000 0.210 21 L C 2.830 179.494 176.870 -0.343 0.000 1.076 21 L CA 1.290 55.751 54.840 -0.632 0.000 0.749 21 L CB -0.845 40.567 42.059 -1.079 0.000 0.893 21 L HN 0.400 nan 8.230 nan 0.000 0.432 22 A N -0.164 122.400 122.820 -0.427 0.000 1.858 22 A HA -0.294 4.030 4.320 0.006 0.000 0.216 22 A C 1.990 179.526 177.584 -0.081 0.000 1.190 22 A CA 2.163 54.124 52.037 -0.126 0.000 0.617 22 A CB -0.755 17.991 19.000 -0.422 0.000 0.827 22 A HN 0.408 nan 8.150 nan 0.000 0.443 23 D N -0.994 119.309 120.400 -0.161 0.000 2.178 23 D HA -0.118 4.526 4.640 0.006 0.000 0.201 23 D C 1.748 178.044 176.300 -0.006 0.000 0.980 23 D CA 1.033 55.018 54.000 -0.024 0.000 0.842 23 D CB 0.001 40.860 40.800 0.098 0.000 0.948 23 D HN 0.315 nan 8.370 nan 0.000 0.472 24 Q N -0.583 119.174 119.800 -0.071 0.000 2.403 24 Q HA 0.191 4.535 4.340 0.006 0.000 0.203 24 Q C 1.139 177.150 176.000 0.019 0.000 0.932 24 Q CA 0.657 56.444 55.803 -0.027 0.000 0.945 24 Q CB 0.394 29.088 28.738 -0.074 0.000 1.045 24 Q HN 0.357 nan 8.270 nan 0.000 0.511 25 G N 1.713 110.536 108.800 0.040 0.000 2.273 25 G HA2 -0.229 3.735 3.960 0.006 0.000 0.280 25 G HA3 -0.229 3.735 3.960 0.006 0.000 0.280 25 G C -0.098 174.872 174.900 0.117 0.000 1.047 25 G CA 0.101 45.248 45.100 0.079 0.000 0.869 25 G HN 0.174 nan 8.290 nan 0.000 0.502 26 Q N -0.145 119.754 119.800 0.164 0.000 2.235 26 Q HA 0.612 4.956 4.340 0.006 0.000 0.256 26 Q C 0.066 176.309 176.000 0.404 0.000 0.951 26 Q CA -0.325 55.634 55.803 0.259 0.000 0.890 26 Q CB 1.830 30.741 28.738 0.289 0.000 1.279 26 Q HN 0.262 nan 8.270 nan 0.000 0.444 27 S N 2.018 117.921 115.700 0.340 0.000 2.508 27 S HA 0.674 5.148 4.470 0.006 0.000 0.284 27 S C -0.736 174.141 174.600 0.462 0.000 1.192 27 S CA -0.747 57.624 58.200 0.287 0.000 1.070 27 S CB 0.460 63.720 63.200 0.100 0.000 1.004 27 S HN 0.559 nan 8.310 nan 0.000 0.493 28 W N 2.016 123.378 121.300 0.105 0.000 3.118 28 W HA 0.786 5.450 4.660 0.006 0.000 0.328 28 W C -1.323 175.232 176.519 0.059 0.000 1.239 28 W CA -1.131 56.282 57.345 0.114 0.000 1.176 28 W CB 0.705 30.266 29.460 0.169 0.000 1.433 28 W HN 0.452 nan 8.180 nan 0.000 0.562 29 K N 1.537 122.036 120.400 0.165 0.000 2.164 29 K HA 0.399 4.723 4.320 0.006 0.000 0.258 29 K C -0.800 175.878 176.600 0.130 0.000 0.951 29 K CA -0.192 56.109 56.287 0.023 0.000 0.844 29 K CB 1.548 34.057 32.500 0.015 0.000 1.099 29 K HN 0.446 nan 8.250 nan 0.000 0.435 30 E N 3.038 123.274 120.200 0.059 0.000 2.133 30 E HA 0.177 4.531 4.350 0.006 0.000 0.274 30 E C -0.859 175.790 176.600 0.082 0.000 0.930 30 E CA -0.564 55.918 56.400 0.136 0.000 0.770 30 E CB 1.612 31.390 29.700 0.130 0.000 1.104 30 E HN 0.513 nan 8.360 nan 0.000 0.403 31 E N 2.471 122.722 120.200 0.086 0.000 2.063 31 E HA 0.225 4.578 4.350 0.006 0.000 0.265 31 E C -0.524 176.104 176.600 0.047 0.000 0.919 31 E CA -0.634 55.796 56.400 0.049 0.000 0.756 31 E CB 1.753 31.471 29.700 0.031 0.000 1.120 31 E HN 0.172 nan 8.360 nan 0.000 0.414 32 V N 3.606 123.544 119.914 0.040 0.000 2.488 32 V HA 0.107 4.231 4.120 0.006 0.000 0.277 32 V C 0.376 176.466 176.094 -0.006 0.000 1.046 32 V CA -0.425 61.891 62.300 0.026 0.000 0.986 32 V CB 1.324 33.171 31.823 0.040 0.000 0.989 32 V HN 0.300 nan 8.190 nan 0.000 0.475 33 V N 5.165 125.031 119.914 -0.079 0.000 2.347 33 V HA 0.383 4.507 4.120 0.006 0.000 0.280 33 V C 0.541 176.640 176.094 0.008 0.000 1.021 33 V CA -0.445 61.796 62.300 -0.099 0.000 0.847 33 V CB 1.846 33.469 31.823 -0.333 0.000 0.990 33 V HN 1.041 nan 8.190 nan 0.000 0.444 34 T N 1.824 116.439 114.554 0.102 0.000 2.913 34 T HA 0.368 4.722 4.350 0.006 0.000 0.287 34 T C 1.245 176.098 174.700 0.255 0.000 1.008 34 T CA -0.524 61.670 62.100 0.158 0.000 1.067 34 T CB 1.672 70.603 68.868 0.105 0.000 0.996 34 T HN 0.152 nan 8.240 nan 0.000 0.513 35 V N 1.950 122.005 119.914 0.235 0.000 2.380 35 V HA -0.192 3.932 4.120 0.006 0.000 0.251 35 V C 2.720 178.963 176.094 0.248 0.000 1.063 35 V CA 2.233 64.685 62.300 0.253 0.000 1.055 35 V CB -0.999 30.893 31.823 0.116 0.000 0.657 35 V HN 0.958 nan 8.190 nan 0.000 0.455 36 E N -0.239 120.061 120.200 0.166 0.000 2.051 36 E HA -0.195 4.159 4.350 0.006 0.000 0.192 36 E C 2.287 178.972 176.600 0.140 0.000 0.991 36 E CA 1.863 58.338 56.400 0.125 0.000 0.799 36 E CB -0.402 29.348 29.700 0.084 0.000 0.748 36 E HN 0.595 nan 8.360 nan 0.000 0.449 37 T N 0.829 115.480 114.554 0.161 0.000 2.720 37 T HA -0.201 4.152 4.350 0.006 0.000 0.268 37 T C 1.281 176.110 174.700 0.214 0.000 1.037 37 T CA 1.011 63.203 62.100 0.153 0.000 1.144 37 T CB -0.378 68.577 68.868 0.145 0.000 0.864 37 T HN 0.400 nan 8.240 nan 0.000 0.444 38 W N 1.817 123.169 121.300 0.088 0.000 2.355 38 W HA -0.136 4.526 4.660 0.004 0.000 0.309 38 W C 1.906 178.480 176.519 0.091 0.000 1.206 38 W CA 1.075 58.491 57.345 0.119 0.000 1.284 38 W CB -0.189 29.438 29.460 0.279 0.000 1.145 38 W HN 0.334 nan 8.180 nan 0.000 0.502 39 Q N 0.032 119.935 119.800 0.172 0.000 2.541 39 Q HA -0.190 4.154 4.340 0.006 0.000 0.215 39 Q C 1.947 177.927 176.000 -0.033 0.000 0.977 39 Q CA 0.807 56.629 55.803 0.032 0.000 0.934 39 Q CB -0.180 28.612 28.738 0.091 0.000 0.988 39 Q HN 0.344 nan 8.270 nan 0.000 0.521 40 E N -0.358 119.823 120.200 -0.031 0.000 2.216 40 E HA -0.129 4.225 4.350 0.006 0.000 0.192 40 E C 1.261 177.801 176.600 -0.099 0.000 0.988 40 E CA 1.161 57.537 56.400 -0.041 0.000 0.834 40 E CB 0.205 29.898 29.700 -0.011 0.000 0.772 40 E HN 0.435 nan 8.360 nan 0.000 0.479 41 G N 0.361 109.045 108.800 -0.193 0.000 2.358 41 G HA2 -0.404 3.559 3.960 0.006 0.000 0.224 41 G HA3 -0.404 3.559 3.960 0.006 0.000 0.224 41 G C 1.352 176.118 174.900 -0.223 0.000 1.073 41 G CA 1.123 46.077 45.100 -0.244 0.000 0.635 41 G HN 0.470 nan 8.290 nan 0.000 0.509 42 S N 0.767 116.384 115.700 -0.138 0.000 2.359 42 S HA 0.036 4.510 4.470 0.006 0.000 0.224 42 S C 2.288 176.829 174.600 -0.099 0.000 1.035 42 S CA 1.624 59.766 58.200 -0.096 0.000 1.018 42 S CB -0.415 62.755 63.200 -0.049 0.000 0.876 42 S HN 0.682 nan 8.310 nan 0.000 0.448 43 L N 1.375 122.539 121.223 -0.098 0.000 2.027 43 L HA -0.088 4.256 4.340 0.006 0.000 0.206 43 L C 2.919 179.721 176.870 -0.114 0.000 1.074 43 L CA 1.897 56.724 54.840 -0.022 0.000 0.745 43 L CB -0.472 41.662 42.059 0.125 0.000 0.898 43 L HN 0.428 nan 8.230 nan 0.000 0.433 44 K N -0.149 119.937 120.400 -0.523 0.000 2.044 44 K HA -0.249 4.075 4.320 0.006 0.000 0.210 44 K C 1.960 178.425 176.600 -0.225 0.000 1.049 44 K CA 1.668 57.557 56.287 -0.664 0.000 0.927 44 K CB -0.129 31.743 32.500 -1.045 0.000 0.713 44 K HN 0.395 nan 8.250 nan 0.000 0.443 45 A N 0.860 123.562 122.820 -0.197 0.000 1.902 45 A HA -0.167 4.157 4.320 0.006 0.000 0.217 45 A C 2.086 179.624 177.584 -0.076 0.000 1.181 45 A CA 2.247 54.214 52.037 -0.116 0.000 0.623 45 A CB -0.740 18.199 19.000 -0.103 0.000 0.818 45 A HN 0.581 nan 8.150 nan 0.000 0.443 46 S N -1.439 114.235 115.700 -0.044 0.000 2.481 46 S HA -0.045 4.429 4.470 0.006 0.000 0.231 46 S C 0.745 175.351 174.600 0.010 0.000 0.996 46 S CA 0.488 58.686 58.200 -0.004 0.000 0.942 46 S CB -1.194 62.027 63.200 0.035 0.000 0.768 46 S HN 0.460 nan 8.310 nan 0.000 0.520 47 C N 2.768 122.077 119.300 0.015 0.000 2.576 47 C HA 0.385 4.848 4.460 0.006 0.000 0.401 47 C C 1.863 176.613 174.990 -0.400 0.000 1.314 47 C CA -0.854 58.121 59.018 -0.072 0.000 1.855 47 C CB -0.310 27.561 27.740 0.219 0.000 2.537 47 C HN 0.579 nan 8.230 nan 0.000 0.578 48 L N 3.799 124.451 121.223 -0.950 0.000 2.011 48 L HA -0.209 4.134 4.340 0.006 0.000 0.225 48 L C 1.333 177.790 176.870 -0.688 0.000 1.084 48 L CA 2.363 56.674 54.840 -0.882 0.000 0.791 48 L CB -0.514 40.800 42.059 -1.241 0.000 0.898 48 L HN 0.782 nan 8.230 nan 0.000 0.440 49 Y N -0.271 119.868 120.300 -0.268 0.000 2.708 49 Y HA 0.459 5.011 4.550 0.004 0.000 0.287 49 Y C 1.555 177.457 175.900 0.003 0.000 1.145 49 Y CA -0.269 57.780 58.100 -0.085 0.000 1.249 49 Y CB -0.328 38.111 38.460 -0.035 0.000 1.152 49 Y HN 0.273 nan 8.280 nan 0.000 0.532 50 G N 0.705 109.551 108.800 0.076 0.000 2.258 50 G HA2 -0.274 3.690 3.960 0.006 0.000 0.274 50 G HA3 -0.274 3.690 3.960 0.006 0.000 0.274 50 G C -0.011 175.139 174.900 0.417 0.000 1.021 50 G CA 0.452 45.652 45.100 0.166 0.000 0.798 50 G HN 0.453 nan 8.290 nan 0.000 0.507 51 Q N -1.789 118.265 119.800 0.423 0.000 2.565 51 Q HA 0.763 5.106 4.340 0.006 0.000 0.294 51 Q C -0.287 175.944 176.000 0.386 0.000 1.005 51 Q CA -1.032 55.045 55.803 0.458 0.000 0.771 51 Q CB 1.781 30.711 28.738 0.320 0.000 1.486 51 Q HN 0.218 nan 8.270 nan 0.000 0.422 52 L N 1.312 122.666 121.223 0.217 0.000 2.303 52 L HA 0.642 4.986 4.340 0.006 0.000 0.266 52 L C -2.163 174.880 176.870 0.289 0.000 1.011 52 L CA -2.116 52.841 54.840 0.194 0.000 0.818 52 L CB 1.393 43.395 42.059 -0.095 0.000 1.326 52 L HN 0.451 nan 8.230 nan 0.000 0.435 53 P HA 0.109 nan 4.420 nan 0.000 0.272 53 P C -1.468 175.888 177.300 0.092 0.000 1.223 53 P CA -0.302 62.842 63.100 0.074 0.000 0.784 53 P CB 1.257 32.811 31.700 -0.244 0.000 0.923 54 K N 1.876 122.303 120.400 0.045 0.000 2.259 54 K HA 0.547 4.870 4.320 0.006 0.000 0.252 54 K C -1.822 174.764 176.600 -0.023 0.000 0.936 54 K CA -0.719 55.498 56.287 -0.117 0.000 0.810 54 K CB 1.171 33.611 32.500 -0.100 0.000 1.143 54 K HN 0.357 nan 8.250 nan 0.000 0.427 55 F N 2.004 121.786 119.950 -0.280 0.000 2.588 55 F HA 0.368 4.899 4.527 0.006 0.000 0.310 55 F C -1.366 174.342 175.800 -0.154 0.000 1.082 55 F CA -0.384 57.513 58.000 -0.172 0.000 0.929 55 F CB 2.305 41.201 39.000 -0.172 0.000 1.254 55 F HN 0.507 nan 8.300 nan 0.000 0.455 56 Q N 3.631 123.051 119.800 -0.633 0.000 2.304 56 Q HA 0.296 4.640 4.340 0.006 0.000 0.270 56 Q C -1.942 173.820 176.000 -0.396 0.000 1.035 56 Q CA -0.922 54.662 55.803 -0.364 0.000 0.781 56 Q CB 2.454 31.050 28.738 -0.236 0.000 1.261 56 Q HN 0.461 nan 8.270 nan 0.000 0.444 57 D N 1.967 122.323 120.400 -0.074 0.000 2.420 57 D HA 0.414 5.058 4.640 0.006 0.000 0.255 57 D C 0.565 176.886 176.300 0.036 0.000 1.185 57 D CA 0.684 54.756 54.000 0.121 0.000 0.904 57 D CB 0.725 41.792 40.800 0.444 0.000 1.102 57 D HN 0.731 nan 8.370 nan 0.000 0.534 58 G N 4.566 113.346 108.800 -0.034 0.000 2.556 58 G HA2 -0.308 3.656 3.960 0.006 0.000 0.283 58 G HA3 -0.308 3.656 3.960 0.006 0.000 0.283 58 G C 0.539 175.420 174.900 -0.032 0.000 1.177 58 G CA 0.486 45.565 45.100 -0.033 0.000 0.978 58 G HN 0.589 nan 8.290 nan 0.000 0.554 59 D N 0.586 120.975 120.400 -0.017 0.000 2.342 59 D HA 0.215 4.859 4.640 0.006 0.000 0.221 59 D C 0.964 177.255 176.300 -0.016 0.000 1.101 59 D CA -0.130 53.858 54.000 -0.018 0.000 0.837 59 D CB 0.037 40.831 40.800 -0.011 0.000 0.938 59 D HN 0.482 nan 8.370 nan 0.000 0.508 60 L N 1.221 122.436 121.223 -0.015 0.000 2.260 60 L HA 0.298 4.641 4.340 0.006 0.000 0.289 60 L C -0.817 176.026 176.870 -0.045 0.000 1.057 60 L CA 0.050 54.875 54.840 -0.024 0.000 0.811 60 L CB 1.123 43.166 42.059 -0.027 0.000 1.184 60 L HN -0.138 nan 8.230 nan 0.000 0.429 61 T N 5.758 120.283 114.554 -0.049 0.000 2.756 61 T HA 0.476 4.830 4.350 0.006 0.000 0.290 61 T C -0.243 174.385 174.700 -0.120 0.000 0.985 61 T CA -0.414 61.627 62.100 -0.098 0.000 0.955 61 T CB 1.189 70.011 68.868 -0.076 0.000 0.930 61 T HN 0.220 nan 8.240 nan 0.000 0.451 62 L N 3.443 124.562 121.223 -0.173 0.000 2.322 62 L HA 0.686 5.030 4.340 0.006 0.000 0.269 62 L C -0.791 175.866 176.870 -0.356 0.000 1.012 62 L CA -1.067 53.691 54.840 -0.138 0.000 0.815 62 L CB 1.145 43.167 42.059 -0.062 0.000 1.295 62 L HN 0.611 nan 8.230 nan 0.000 0.438 63 Y N -0.061 120.283 120.300 0.075 0.000 2.609 63 Y HA 0.602 5.157 4.550 0.009 0.000 0.342 63 Y C -0.666 175.293 175.900 0.099 0.000 1.058 63 Y CA -0.898 57.270 58.100 0.114 0.000 1.055 63 Y CB 1.588 40.147 38.460 0.165 0.000 1.292 63 Y HN 0.464 nan 8.280 nan 0.000 0.476 64 Q N 0.184 120.136 119.800 0.254 0.000 2.554 64 Q HA -0.128 4.216 4.340 0.006 0.000 0.224 64 Q C 0.879 176.878 176.000 -0.003 0.000 1.291 64 Q CA 0.571 56.444 55.803 0.116 0.000 0.526 64 Q CB -0.920 27.883 28.738 0.108 0.000 0.663 64 Q HN 1.005 nan 8.270 nan 0.000 0.319 65 S N 1.466 117.144 115.700 -0.038 0.000 2.372 65 S HA -0.237 4.236 4.470 0.006 0.000 0.227 65 S C 1.183 175.696 174.600 -0.145 0.000 1.044 65 S CA 1.661 59.791 58.200 -0.117 0.000 1.050 65 S CB -0.044 63.095 63.200 -0.101 0.000 0.901 65 S HN 0.663 nan 8.310 nan 0.000 0.447 66 N N 1.147 119.792 118.700 -0.091 0.000 2.309 66 N HA -0.030 4.714 4.740 0.006 0.000 0.182 66 N C 1.659 177.064 175.510 -0.174 0.000 1.018 66 N CA 1.568 54.554 53.050 -0.107 0.000 0.876 66 N CB -0.740 37.729 38.487 -0.030 0.000 0.972 66 N HN 0.533 nan 8.380 nan 0.000 0.434 67 T N 1.655 116.135 114.554 -0.123 0.000 2.821 67 T HA 0.070 4.423 4.350 0.006 0.000 0.267 67 T C 2.126 176.707 174.700 -0.199 0.000 1.046 67 T CA 0.482 62.513 62.100 -0.115 0.000 1.139 67 T CB 0.037 68.888 68.868 -0.029 0.000 0.871 67 T HN 0.160 nan 8.240 nan 0.000 0.454 68 I N 0.635 121.037 120.570 -0.280 0.000 2.252 68 I HA -0.105 4.068 4.170 0.006 0.000 0.245 68 I C 2.228 178.044 176.117 -0.503 0.000 1.102 68 I CA 1.067 62.075 61.300 -0.487 0.000 1.385 68 I CB -0.366 37.220 38.000 -0.690 0.000 1.064 68 I HN 0.182 nan 8.210 nan 0.000 0.414 69 L N 0.217 121.167 121.223 -0.454 0.000 2.017 69 L HA -0.212 4.131 4.340 0.006 0.000 0.208 69 L C 2.805 179.176 176.870 -0.830 0.000 1.073 69 L CA 1.535 56.070 54.840 -0.508 0.000 0.745 69 L CB -0.516 41.346 42.059 -0.327 0.000 0.894 69 L HN 0.165 nan 8.230 nan 0.000 0.432 70 R N -1.402 118.567 120.500 -0.885 0.000 2.092 70 R HA -0.198 4.146 4.340 0.006 0.000 0.231 70 R C 2.281 178.361 176.300 -0.367 0.000 1.119 70 R CA 1.342 56.889 56.100 -0.921 0.000 0.970 70 R CB -0.459 29.573 30.300 -0.447 0.000 0.864 70 R HN 0.386 nan 8.270 nan 0.000 0.440 71 H N 0.750 119.618 119.070 -0.338 0.000 2.293 71 H HA -0.092 4.468 4.556 0.007 0.000 0.300 71 H C 1.734 176.944 175.328 -0.196 0.000 1.082 71 H CA 1.495 57.423 56.048 -0.201 0.000 1.308 71 H CB -0.080 29.565 29.762 -0.194 0.000 1.375 71 H HN -0.040 nan 8.280 nan 0.000 0.495 72 L N 0.342 121.313 121.223 -0.419 0.000 2.042 72 L HA -0.055 4.289 4.340 0.006 0.000 0.210 72 L C 2.819 179.524 176.870 -0.274 0.000 1.076 72 L CA 1.945 56.531 54.840 -0.424 0.000 0.749 72 L CB -1.674 40.101 42.059 -0.473 0.000 0.893 72 L HN 0.593 nan 8.230 nan 0.000 0.432 73 G N -1.183 107.466 108.800 -0.252 0.000 2.440 73 G HA2 -0.324 3.640 3.960 0.006 0.000 0.218 73 G HA3 -0.324 3.640 3.960 0.006 0.000 0.218 73 G C 1.949 176.905 174.900 0.094 0.000 1.154 73 G CA 0.930 46.003 45.100 -0.046 0.000 0.767 73 G HN 0.304 nan 8.290 nan 0.000 0.552 74 R N 0.134 120.682 120.500 0.081 0.000 2.062 74 R HA -0.059 4.285 4.340 0.006 0.000 0.229 74 R C 3.011 179.303 176.300 -0.013 0.000 1.128 74 R CA 2.026 58.198 56.100 0.120 0.000 0.960 74 R CB -0.470 29.876 30.300 0.077 0.000 0.855 74 R HN 0.461 nan 8.270 nan 0.000 0.432 75 T N -1.217 113.249 114.554 -0.146 0.000 2.904 75 T HA -0.047 4.306 4.350 0.006 0.000 0.267 75 T C 1.435 176.103 174.700 -0.055 0.000 1.059 75 T CA 0.655 62.677 62.100 -0.130 0.000 1.137 75 T CB 0.023 68.740 68.868 -0.251 0.000 0.879 75 T HN 0.061 nan 8.240 nan 0.000 0.467 76 L N 1.210 122.398 121.223 -0.058 0.000 2.607 76 L HA 0.476 4.819 4.340 0.006 0.000 0.228 76 L C 1.739 178.611 176.870 0.003 0.000 1.123 76 L CA 0.357 55.183 54.840 -0.023 0.000 0.890 76 L CB -0.845 41.185 42.059 -0.049 0.000 1.103 76 L HN 0.647 nan 8.230 nan 0.000 0.468 77 G N 0.672 109.486 108.800 0.025 0.000 2.256 77 G HA2 -0.259 3.704 3.960 0.006 0.000 0.272 77 G HA3 -0.259 3.704 3.960 0.006 0.000 0.272 77 G C 0.290 175.221 174.900 0.051 0.000 1.076 77 G CA 0.320 45.447 45.100 0.045 0.000 0.882 77 G HN 0.336 nan 8.290 nan 0.000 0.497 78 L N -0.867 120.409 121.223 0.088 0.000 3.096 78 L HA 0.420 4.764 4.340 0.006 0.000 0.272 78 L C 0.174 177.131 176.870 0.144 0.000 1.311 78 L CA -0.644 54.237 54.840 0.069 0.000 0.943 78 L CB 0.375 42.480 42.059 0.076 0.000 1.348 78 L HN 0.177 nan 8.230 nan 0.000 0.562 79 Y N 1.153 121.501 120.300 0.079 0.000 2.658 79 Y HA 0.537 5.091 4.550 0.006 0.000 0.273 79 Y C 0.837 176.758 175.900 0.035 0.000 0.992 79 Y CA -0.603 57.569 58.100 0.119 0.000 1.105 79 Y CB 0.812 39.370 38.460 0.162 0.000 1.188 79 Y HN 0.348 nan 8.280 nan 0.000 0.616 80 G N 1.411 110.308 108.800 0.162 0.000 2.758 80 G HA2 -0.284 3.680 3.960 0.006 0.000 0.686 80 G HA3 -0.284 3.680 3.960 0.006 0.000 0.686 80 G C 0.620 175.559 174.900 0.065 0.000 1.389 80 G CA -0.123 45.034 45.100 0.094 0.000 0.845 80 G HN 0.494 nan 8.290 nan 0.000 0.572 81 K N -0.428 119.994 120.400 0.037 0.000 2.361 81 K HA 0.315 4.639 4.320 0.006 0.000 0.196 81 K C 0.550 177.161 176.600 0.018 0.000 1.039 81 K CA 1.412 57.714 56.287 0.024 0.000 1.001 81 K CB 0.238 32.749 32.500 0.018 0.000 0.795 81 K HN 0.851 nan 8.250 nan 0.000 0.495 82 D N -1.130 119.281 120.400 0.019 0.000 2.677 82 D HA 0.027 4.671 4.640 0.006 0.000 0.298 82 D C 0.344 176.645 176.300 0.002 0.000 1.250 82 D CA -0.837 53.167 54.000 0.006 0.000 0.888 82 D CB 0.647 41.450 40.800 0.005 0.000 1.397 82 D HN -0.121 nan 8.370 nan 0.000 0.461 83 Q N -0.767 119.026 119.800 -0.011 0.000 2.124 83 Q HA -0.233 4.110 4.340 0.006 0.000 0.202 83 Q C 1.791 177.792 176.000 0.001 0.000 0.977 83 Q CA 1.674 57.466 55.803 -0.019 0.000 0.850 83 Q CB -0.042 28.682 28.738 -0.023 0.000 0.901 83 Q HN 0.603 nan 8.270 nan 0.000 0.429 84 Q N 0.919 120.723 119.800 0.007 0.000 2.050 84 Q HA -0.217 4.127 4.340 0.006 0.000 0.202 84 Q C 1.708 177.722 176.000 0.025 0.000 0.980 84 Q CA 1.445 57.255 55.803 0.013 0.000 0.840 84 Q CB 0.134 28.877 28.738 0.009 0.000 0.898 84 Q HN 0.394 nan 8.270 nan 0.000 0.424 85 E N -0.115 120.102 120.200 0.030 0.000 2.072 85 E HA -0.175 4.178 4.350 0.006 0.000 0.191 85 E C 1.956 178.605 176.600 0.081 0.000 0.985 85 E CA 0.757 57.182 56.400 0.041 0.000 0.801 85 E CB -0.143 29.580 29.700 0.038 0.000 0.750 85 E HN 0.479 nan 8.360 nan 0.000 0.452 86 A N 1.616 124.498 122.820 0.105 0.000 1.940 86 A HA -0.183 4.141 4.320 0.006 0.000 0.219 86 A C 2.378 180.091 177.584 0.215 0.000 1.176 86 A CA 1.836 53.998 52.037 0.207 0.000 0.631 86 A CB -0.552 18.442 19.000 -0.009 0.000 0.814 86 A HN 0.300 nan 8.150 nan 0.000 0.446 87 A N -0.477 122.405 122.820 0.104 0.000 1.929 87 A HA 0.071 4.394 4.320 0.006 0.000 0.216 87 A C 2.116 179.745 177.584 0.074 0.000 1.176 87 A CA 1.316 53.406 52.037 0.088 0.000 0.628 87 A CB -0.498 18.529 19.000 0.045 0.000 0.816 87 A HN 0.466 nan 8.150 nan 0.000 0.444 88 L N -0.505 120.748 121.223 0.049 0.000 2.141 88 L HA -0.113 4.231 4.340 0.006 0.000 0.209 88 L C 2.406 179.276 176.870 -0.000 0.000 1.094 88 L CA 0.636 55.487 54.840 0.018 0.000 0.763 88 L CB -0.463 41.599 42.059 0.006 0.000 0.908 88 L HN 0.220 nan 8.230 nan 0.000 0.437 89 V N -0.388 119.527 119.914 0.002 0.000 2.358 89 V HA -0.270 3.854 4.120 0.006 0.000 0.246 89 V C 2.114 178.142 176.094 -0.110 0.000 1.047 89 V CA 1.761 63.982 62.300 -0.132 0.000 1.035 89 V CB -0.444 31.268 31.823 -0.184 0.000 0.658 89 V HN 0.421 nan 8.190 nan 0.000 0.452 90 D N -0.566 119.887 120.400 0.088 0.000 2.097 90 D HA -0.181 4.462 4.640 0.006 0.000 0.197 90 D C 2.088 178.438 176.300 0.083 0.000 0.984 90 D CA 1.458 55.551 54.000 0.155 0.000 0.826 90 D CB -0.204 40.727 40.800 0.220 0.000 0.973 90 D HN 0.361 nan 8.370 nan 0.000 0.460 91 M N 0.455 120.087 119.600 0.053 0.000 2.149 91 M HA -0.181 4.303 4.480 0.006 0.000 0.261 91 M C 1.919 178.238 176.300 0.033 0.000 1.064 91 M CA 1.200 56.518 55.300 0.030 0.000 1.102 91 M CB 0.142 32.746 32.600 0.007 0.000 1.369 91 M HN -0.138 nan 8.290 nan 0.000 0.408 92 V N 0.536 120.466 119.914 0.026 0.000 2.323 92 V HA -0.258 3.866 4.120 0.006 0.000 0.244 92 V C 1.975 178.135 176.094 0.110 0.000 1.041 92 V CA 2.200 64.553 62.300 0.088 0.000 1.025 92 V CB -1.094 30.743 31.823 0.024 0.000 0.656 92 V HN 0.553 nan 8.190 nan 0.000 0.451 93 N N 0.446 119.158 118.700 0.021 0.000 2.104 93 N HA -0.196 4.548 4.740 0.006 0.000 0.190 93 N C 1.451 177.024 175.510 0.106 0.000 1.024 93 N CA 1.709 54.794 53.050 0.059 0.000 0.853 93 N CB -0.221 38.344 38.487 0.131 0.000 1.008 93 N HN 0.437 nan 8.380 nan 0.000 0.424 94 D N -1.012 119.450 120.400 0.103 0.000 2.117 94 D HA -0.059 4.585 4.640 0.006 0.000 0.197 94 D C 1.855 178.218 176.300 0.104 0.000 0.987 94 D CA 1.345 55.401 54.000 0.093 0.000 0.829 94 D CB -0.821 40.022 40.800 0.073 0.000 0.961 94 D HN 0.441 nan 8.370 nan 0.000 0.460 95 G N 0.328 109.207 108.800 0.131 0.000 2.402 95 G HA2 -0.191 3.773 3.960 0.006 0.000 0.216 95 G HA3 -0.191 3.773 3.960 0.006 0.000 0.216 95 G C 1.828 176.917 174.900 0.314 0.000 1.162 95 G CA 0.717 45.927 45.100 0.183 0.000 0.777 95 G HN 0.234 nan 8.290 nan 0.000 0.539 96 V N 0.980 121.056 119.914 0.269 0.000 2.295 96 V HA -0.172 3.951 4.120 0.006 0.000 0.246 96 V C 2.686 178.842 176.094 0.102 0.000 1.049 96 V CA 2.324 64.681 62.300 0.096 0.000 1.024 96 V CB -0.339 31.461 31.823 -0.037 0.000 0.648 96 V HN 0.487 nan 8.190 nan 0.000 0.447 97 E N 0.753 121.016 120.200 0.104 0.000 2.085 97 E HA -0.243 4.110 4.350 0.006 0.000 0.194 97 E C 1.749 178.417 176.600 0.113 0.000 0.994 97 E CA 1.863 58.322 56.400 0.097 0.000 0.801 97 E CB -0.428 29.321 29.700 0.082 0.000 0.743 97 E HN 0.598 nan 8.360 nan 0.000 0.453 98 D N -0.348 120.121 120.400 0.115 0.000 2.104 98 D HA -0.154 4.489 4.640 0.006 0.000 0.194 98 D C 1.851 178.237 176.300 0.145 0.000 0.994 98 D CA 1.138 55.205 54.000 0.111 0.000 0.830 98 D CB -0.414 40.439 40.800 0.088 0.000 0.959 98 D HN 0.237 nan 8.370 nan 0.000 0.452 99 L N 0.776 122.098 121.223 0.166 0.000 2.141 99 L HA -0.037 4.307 4.340 0.006 0.000 0.209 99 L C 2.126 179.171 176.870 0.291 0.000 1.094 99 L CA 1.459 56.422 54.840 0.205 0.000 0.763 99 L CB -0.360 41.798 42.059 0.165 0.000 0.908 99 L HN -0.116 nan 8.230 nan 0.000 0.437 100 R N -1.608 119.031 120.500 0.231 0.000 2.092 100 R HA -0.171 4.173 4.340 0.006 0.000 0.231 100 R C 2.388 178.868 176.300 0.301 0.000 1.119 100 R CA 1.658 57.914 56.100 0.259 0.000 0.970 100 R CB -0.639 29.759 30.300 0.163 0.000 0.864 100 R HN 0.500 nan 8.270 nan 0.000 0.440 101 C N 0.816 120.251 119.300 0.224 0.000 2.429 101 C HA -0.044 4.420 4.460 0.006 0.000 0.277 101 C C 2.347 177.470 174.990 0.221 0.000 1.262 101 C CA 0.983 60.114 59.018 0.190 0.000 1.733 101 C CB -0.500 27.320 27.740 0.134 0.000 2.010 101 C HN 0.502 nan 8.230 nan 0.000 0.483 102 K N -0.846 119.718 120.400 0.273 0.000 2.097 102 K HA -0.172 4.152 4.320 0.006 0.000 0.205 102 K C 1.912 178.737 176.600 0.376 0.000 1.050 102 K CA 1.659 58.147 56.287 0.335 0.000 0.938 102 K CB -0.424 32.310 32.500 0.390 0.000 0.718 102 K HN 0.669 nan 8.250 nan 0.000 0.442 103 Y N 1.837 122.312 120.300 0.290 0.000 2.114 103 Y HA -0.200 4.354 4.550 0.007 0.000 0.284 103 Y C 1.846 177.762 175.900 0.026 0.000 1.143 103 Y CA 1.420 59.565 58.100 0.075 0.000 1.135 103 Y CB -0.207 38.335 38.460 0.137 0.000 0.980 103 Y HN -0.081 nan 8.280 nan 0.000 0.499 104 I N -0.713 119.960 120.570 0.172 0.000 2.286 104 I HA -0.311 3.863 4.170 0.006 0.000 0.248 104 I C 2.745 178.958 176.117 0.161 0.000 1.115 104 I CA 1.663 63.066 61.300 0.172 0.000 1.392 104 I CB -0.586 37.569 38.000 0.258 0.000 1.065 104 I HN 0.265 nan 8.210 nan 0.000 0.418 105 S N 0.833 116.598 115.700 0.109 0.000 2.383 105 S HA -0.146 4.328 4.470 0.006 0.000 0.227 105 S C 1.939 176.556 174.600 0.027 0.000 1.026 105 S CA 1.069 59.325 58.200 0.095 0.000 0.981 105 S CB -0.213 63.047 63.200 0.100 0.000 0.818 105 S HN 0.342 nan 8.310 nan 0.000 0.472 106 L N 1.902 123.072 121.223 -0.088 0.000 2.005 106 L HA 0.026 4.370 4.340 0.006 0.000 0.207 106 L C 2.031 178.794 176.870 -0.177 0.000 1.072 106 L CA 1.727 56.449 54.840 -0.196 0.000 0.744 106 L CB -0.726 41.026 42.059 -0.511 0.000 0.895 106 L HN 0.258 nan 8.230 nan 0.000 0.433 107 I N -0.537 119.839 120.570 -0.323 0.000 2.151 107 I HA -0.322 3.852 4.170 0.006 0.000 0.243 107 I C 2.457 178.309 176.117 -0.442 0.000 1.080 107 I CA 1.971 63.026 61.300 -0.408 0.000 1.339 107 I CB -1.305 36.250 38.000 -0.742 0.000 1.039 107 I HN 0.255 nan 8.210 nan 0.000 0.409 108 F N -0.042 119.836 119.950 -0.120 0.000 2.582 108 F HA 0.020 4.551 4.527 0.007 0.000 0.290 108 F C 2.500 178.272 175.800 -0.046 0.000 1.115 108 F CA 0.648 58.600 58.000 -0.081 0.000 1.445 108 F CB -0.583 38.371 39.000 -0.076 0.000 1.126 108 F HN -0.089 nan 8.300 nan 0.000 0.574 109 T N -0.527 114.102 114.554 0.125 0.000 2.983 109 T HA 0.019 4.373 4.350 0.006 0.000 0.250 109 T C 0.330 175.057 174.700 0.046 0.000 1.037 109 T CA 0.834 62.981 62.100 0.079 0.000 1.142 109 T CB -0.376 68.534 68.868 0.070 0.000 0.876 109 T HN 0.383 nan 8.240 nan 0.000 0.455 110 N N -0.387 118.330 118.700 0.029 0.000 2.884 110 N HA 0.162 4.906 4.740 0.006 0.000 0.211 110 N C 0.024 175.540 175.510 0.010 0.000 1.442 110 N CA -0.409 52.656 53.050 0.025 0.000 0.757 110 N CB -0.290 38.209 38.487 0.020 0.000 1.461 110 N HN 0.016 nan 8.380 nan 0.000 0.557 111 Y N 1.500 121.734 120.300 -0.109 0.000 2.109 111 Y HA -0.110 4.443 4.550 0.005 0.000 0.285 111 Y C 1.891 177.740 175.900 -0.085 0.000 1.131 111 Y CA 1.872 59.889 58.100 -0.139 0.000 1.121 111 Y CB 0.200 38.550 38.460 -0.184 0.000 0.987 111 Y HN 0.381 nan 8.280 nan 0.000 0.495 112 E N 0.349 120.651 120.200 0.169 0.000 2.049 112 E HA -0.238 4.115 4.350 0.006 0.000 0.198 112 E C 2.293 178.890 176.600 -0.005 0.000 1.007 112 E CA 1.887 58.342 56.400 0.091 0.000 0.809 112 E CB -0.704 29.047 29.700 0.085 0.000 0.749 112 E HN 0.556 nan 8.360 nan 0.000 0.450 113 A N -0.133 122.685 122.820 -0.004 0.000 1.935 113 A HA 0.119 4.443 4.320 0.006 0.000 0.214 113 A C 2.285 179.853 177.584 -0.026 0.000 1.178 113 A CA 1.309 53.340 52.037 -0.010 0.000 0.640 113 A CB -0.589 18.414 19.000 0.005 0.000 0.825 113 A HN 0.317 nan 8.150 nan 0.000 0.447 114 G N -0.734 108.040 108.800 -0.044 0.000 2.880 114 G HA2 -0.018 3.946 3.960 0.006 0.000 0.209 114 G HA3 -0.018 3.946 3.960 0.006 0.000 0.209 114 G C 1.375 176.238 174.900 -0.062 0.000 1.157 114 G CA 0.717 45.799 45.100 -0.030 0.000 0.779 114 G HN 0.527 nan 8.290 nan 0.000 0.539 115 K N 0.657 120.940 120.400 -0.195 0.000 2.032 115 K HA -0.135 4.188 4.320 0.006 0.000 0.209 115 K C 1.771 178.333 176.600 -0.063 0.000 1.048 115 K CA 1.658 57.785 56.287 -0.266 0.000 0.927 115 K CB -0.026 32.162 32.500 -0.520 0.000 0.712 115 K HN 0.081 nan 8.250 nan 0.000 0.441 116 D N 0.993 121.369 120.400 -0.041 0.000 2.097 116 D HA -0.153 4.491 4.640 0.006 0.000 0.195 116 D C 1.632 177.955 176.300 0.038 0.000 0.989 116 D CA 1.188 55.191 54.000 0.005 0.000 0.827 116 D CB -0.393 40.406 40.800 -0.001 0.000 0.966 116 D HN 0.244 nan 8.370 nan 0.000 0.456 117 D N -0.550 119.876 120.400 0.043 0.000 2.144 117 D HA -0.159 4.485 4.640 0.006 0.000 0.199 117 D C 1.932 178.275 176.300 0.072 0.000 0.984 117 D CA 0.569 54.598 54.000 0.048 0.000 0.834 117 D CB -0.429 40.398 40.800 0.044 0.000 0.955 117 D HN 0.275 nan 8.370 nan 0.000 0.465 118 Y N 1.506 121.801 120.300 -0.009 0.000 2.097 118 Y HA -0.269 4.284 4.550 0.006 0.000 0.282 118 Y C 2.333 178.258 175.900 0.042 0.000 1.152 118 Y CA 1.388 59.499 58.100 0.018 0.000 1.136 118 Y CB -0.381 38.079 38.460 0.000 0.000 0.975 118 Y HN -0.206 nan 8.280 nan 0.000 0.498 119 V N 0.625 120.671 119.914 0.219 0.000 2.332 119 V HA -0.356 3.768 4.120 0.006 0.000 0.248 119 V C 2.189 178.317 176.094 0.056 0.000 1.055 119 V CA 2.386 64.777 62.300 0.151 0.000 1.038 119 V CB -0.646 31.256 31.823 0.133 0.000 0.651 119 V HN 0.366 nan 8.190 nan 0.000 0.450 120 K N 0.361 120.781 120.400 0.034 0.000 2.097 120 K HA -0.117 4.207 4.320 0.006 0.000 0.206 120 K C 2.158 178.752 176.600 -0.010 0.000 1.049 120 K CA 1.551 57.847 56.287 0.015 0.000 0.933 120 K CB -0.388 32.119 32.500 0.012 0.000 0.717 120 K HN 0.493 nan 8.250 nan 0.000 0.442 121 A N 1.095 123.882 122.820 -0.055 0.000 2.119 121 A HA -0.008 4.316 4.320 0.006 0.000 0.216 121 A C 1.937 179.447 177.584 -0.123 0.000 1.152 121 A CA 0.476 52.456 52.037 -0.094 0.000 0.708 121 A CB -0.386 18.532 19.000 -0.136 0.000 0.805 121 A HN 0.182 nan 8.150 nan 0.000 0.460 122 L N -0.170 120.977 121.223 -0.128 0.000 1.997 122 L HA -0.177 4.167 4.340 0.006 0.000 0.216 122 L C -0.425 176.434 176.870 -0.018 0.000 1.074 122 L CA 2.220 56.998 54.840 -0.103 0.000 0.763 122 L CB -1.278 40.783 42.059 0.003 0.000 0.890 122 L HN 0.240 nan 8.230 nan 0.000 0.434 123 P HA -0.177 nan 4.420 nan 0.000 0.216 123 P C 1.430 178.830 177.300 0.166 0.000 1.157 123 P CA 1.874 65.124 63.100 0.250 0.000 0.880 123 P CB -0.252 31.572 31.700 0.206 0.000 0.791 124 G N -0.580 108.253 108.800 0.054 0.000 2.432 124 G HA2 -0.243 3.721 3.960 0.006 0.000 0.219 124 G HA3 -0.243 3.721 3.960 0.006 0.000 0.219 124 G C 1.526 176.393 174.900 -0.054 0.000 1.135 124 G CA 0.561 45.665 45.100 0.007 0.000 0.767 124 G HN 0.239 nan 8.290 nan 0.000 0.550 125 Q N -0.077 119.674 119.800 -0.082 0.000 2.172 125 Q HA 0.146 4.490 4.340 0.006 0.000 0.200 125 Q C 2.690 178.633 176.000 -0.095 0.000 0.964 125 Q CA 0.557 56.300 55.803 -0.099 0.000 0.855 125 Q CB -0.220 28.444 28.738 -0.123 0.000 0.918 125 Q HN 0.490 nan 8.270 nan 0.000 0.444 126 L N 0.232 121.351 121.223 -0.173 0.000 2.209 126 L HA -0.053 4.291 4.340 0.006 0.000 0.207 126 L C 2.483 179.096 176.870 -0.428 0.000 1.094 126 L CA 0.522 55.188 54.840 -0.289 0.000 0.790 126 L CB -0.307 41.382 42.059 -0.617 0.000 0.932 126 L HN 0.145 nan 8.230 nan 0.000 0.447 127 K N 0.677 120.849 120.400 -0.380 0.000 2.077 127 K HA -0.231 4.093 4.320 0.006 0.000 0.213 127 K C -0.524 175.970 176.600 -0.178 0.000 1.051 127 K CA 2.089 58.289 56.287 -0.145 0.000 0.929 127 K CB -0.836 31.718 32.500 0.090 0.000 0.715 127 K HN 0.150 nan 8.250 nan 0.000 0.451 128 P HA -0.164 nan 4.420 nan 0.000 0.216 128 P C 0.710 177.738 177.300 -0.453 0.000 1.150 128 P CA 1.387 64.240 63.100 -0.412 0.000 0.843 128 P CB -0.030 31.302 31.700 -0.613 0.000 0.787 129 F N -0.649 119.178 119.950 -0.206 0.000 2.259 129 F HA -0.066 4.464 4.527 0.006 0.000 0.298 129 F C 2.412 178.075 175.800 -0.228 0.000 1.088 129 F CA 0.966 58.827 58.000 -0.231 0.000 1.358 129 F CB -1.056 37.780 39.000 -0.273 0.000 1.040 129 F HN -0.064 nan 8.300 nan 0.000 0.505 130 E N 0.475 120.637 120.200 -0.064 0.000 2.047 130 E HA -0.141 4.213 4.350 0.006 0.000 0.191 130 E C 2.064 178.654 176.600 -0.015 0.000 0.987 130 E CA 2.101 58.492 56.400 -0.014 0.000 0.799 130 E CB -0.541 29.234 29.700 0.125 0.000 0.752 130 E HN 0.233 nan 8.360 nan 0.000 0.449 131 T N 1.157 115.688 114.554 -0.039 0.000 2.684 131 T HA -0.141 4.212 4.350 0.006 0.000 0.267 131 T C 1.910 176.573 174.700 -0.062 0.000 1.036 131 T CA 1.420 63.492 62.100 -0.046 0.000 1.148 131 T CB -0.390 68.437 68.868 -0.069 0.000 0.863 131 T HN 0.107 nan 8.240 nan 0.000 0.436 132 L N 0.127 121.296 121.223 -0.089 0.000 2.013 132 L HA -0.121 4.223 4.340 0.006 0.000 0.212 132 L C 2.514 179.346 176.870 -0.065 0.000 1.073 132 L CA 0.943 55.736 54.840 -0.078 0.000 0.753 132 L CB -0.549 41.462 42.059 -0.080 0.000 0.890 132 L HN 0.204 nan 8.230 nan 0.000 0.432 133 L N -0.054 121.120 121.223 -0.081 0.000 2.042 133 L HA -0.219 4.125 4.340 0.006 0.000 0.210 133 L C 2.889 179.729 176.870 -0.050 0.000 1.076 133 L CA 2.223 57.008 54.840 -0.091 0.000 0.749 133 L CB -0.807 41.167 42.059 -0.141 0.000 0.893 133 L HN 0.423 nan 8.230 nan 0.000 0.432 134 S N -1.796 113.884 115.700 -0.034 0.000 2.442 134 S HA -0.216 4.258 4.470 0.006 0.000 0.236 134 S C 1.683 176.271 174.600 -0.020 0.000 1.007 134 S CA 0.976 59.164 58.200 -0.019 0.000 0.965 134 S CB -0.471 62.724 63.200 -0.008 0.000 0.773 134 S HN 0.648 nan 8.310 nan 0.000 0.504 135 Q N 0.777 120.562 119.800 -0.026 0.000 2.360 135 Q HA 0.263 4.607 4.340 0.006 0.000 0.202 135 Q C -0.087 175.903 176.000 -0.017 0.000 0.915 135 Q CA 0.017 55.807 55.803 -0.022 0.000 0.943 135 Q CB 0.007 28.729 28.738 -0.026 0.000 1.064 135 Q HN 0.520 nan 8.270 nan 0.000 0.511 136 N N 0.881 119.570 118.700 -0.018 0.000 2.626 136 N HA 0.068 4.812 4.740 0.006 0.000 0.242 136 N C -1.143 174.362 175.510 -0.008 0.000 1.005 136 N CA -0.132 52.913 53.050 -0.008 0.000 0.905 136 N CB 0.371 38.856 38.487 -0.004 0.000 1.128 136 N HN -0.021 nan 8.380 nan 0.000 0.512 137 Q N 2.210 122.007 119.800 -0.005 0.000 2.434 137 Q HA -0.210 4.133 4.340 0.006 0.000 0.299 137 Q C 0.743 176.734 176.000 -0.015 0.000 1.286 137 Q CA 0.884 56.683 55.803 -0.008 0.000 0.872 137 Q CB -1.724 27.011 28.738 -0.005 0.000 1.193 137 Q HN 0.988 nan 8.270 nan 0.000 0.466 138 G N -1.503 107.289 108.800 -0.014 0.000 2.203 138 G HA2 -0.191 3.773 3.960 0.006 0.000 0.263 138 G HA3 -0.191 3.773 3.960 0.006 0.000 0.263 138 G C 0.736 175.625 174.900 -0.018 0.000 1.012 138 G CA 0.708 45.799 45.100 -0.015 0.000 0.749 138 G HN 1.656 nan 8.290 nan 0.000 0.512 139 G N -1.023 107.762 108.800 -0.025 0.000 2.198 139 G HA2 -0.303 3.661 3.960 0.006 0.000 0.260 139 G HA3 -0.303 3.661 3.960 0.006 0.000 0.260 139 G C 1.035 175.918 174.900 -0.029 0.000 1.025 139 G CA 1.282 46.364 45.100 -0.030 0.000 0.769 139 G HN 0.786 nan 8.290 nan 0.000 0.507 140 K N -0.407 119.965 120.400 -0.047 0.000 2.379 140 K HA 0.078 4.402 4.320 0.006 0.000 0.194 140 K C 2.179 178.687 176.600 -0.154 0.000 1.031 140 K CA 1.505 57.749 56.287 -0.073 0.000 1.037 140 K CB 0.196 32.663 32.500 -0.056 0.000 0.824 140 K HN 0.698 nan 8.250 nan 0.000 0.516 141 T N -1.792 112.652 114.554 -0.183 0.000 2.818 141 T HA 0.314 4.668 4.350 0.006 0.000 0.177 141 T C 0.607 174.917 174.700 -0.650 0.000 0.760 141 T CA -0.260 61.588 62.100 -0.420 0.000 1.490 141 T CB -0.151 68.612 68.868 -0.175 0.000 2.555 141 T HN -0.119 nan 8.240 nan 0.000 0.410 142 F N -0.829 119.155 119.950 0.056 0.000 2.712 142 F HA 0.654 5.184 4.527 0.006 0.000 0.367 142 F C 1.204 177.029 175.800 0.041 0.000 1.132 142 F CA -1.394 56.665 58.000 0.098 0.000 1.066 142 F CB 0.676 39.685 39.000 0.014 0.000 1.416 142 F HN 0.141 nan 8.300 nan 0.000 0.515 143 I N 0.376 121.083 120.570 0.228 0.000 2.493 143 I HA 0.046 4.220 4.170 0.006 0.000 0.254 143 I C -0.082 176.039 176.117 0.007 0.000 1.160 143 I CA 1.203 62.501 61.300 -0.005 0.000 1.445 143 I CB 0.025 37.977 38.000 -0.080 0.000 1.086 143 I HN 0.096 nan 8.210 nan 0.000 0.433 144 V N 0.656 120.595 119.914 0.041 0.000 2.612 144 V HA 0.699 4.823 4.120 0.006 0.000 0.301 144 V C 0.251 176.374 176.094 0.048 0.000 1.059 144 V CA -0.343 61.967 62.300 0.017 0.000 0.886 144 V CB 0.676 32.483 31.823 -0.027 0.000 1.007 144 V HN 0.557 nan 8.190 nan 0.000 0.426 145 G N 4.946 113.778 108.800 0.053 0.000 2.645 145 G HA2 -0.181 3.783 3.960 0.006 0.000 0.239 145 G HA3 -0.181 3.783 3.960 0.006 0.000 0.239 145 G C 0.081 175.064 174.900 0.137 0.000 1.331 145 G CA 0.534 45.674 45.100 0.067 0.000 0.890 145 G HN 1.153 nan 8.290 nan 0.000 0.572 146 D N -0.380 120.105 120.400 0.142 0.000 2.433 146 D HA 0.179 4.823 4.640 0.006 0.000 0.211 146 D C 1.052 177.547 176.300 0.324 0.000 1.114 146 D CA 1.020 55.168 54.000 0.246 0.000 0.837 146 D CB -0.024 40.861 40.800 0.142 0.000 0.984 146 D HN 1.019 nan 8.370 nan 0.000 0.505 147 Q N -0.115 119.716 119.800 0.052 0.000 2.301 147 Q HA 0.454 4.797 4.340 0.006 0.000 0.267 147 Q C -0.324 175.217 176.000 -0.764 0.000 1.035 147 Q CA -1.106 54.541 55.803 -0.260 0.000 0.856 147 Q CB 2.195 30.850 28.738 -0.137 0.000 1.337 147 Q HN 0.137 nan 8.270 nan 0.000 0.450 148 I N 1.867 121.673 120.570 -1.275 0.000 2.882 148 I HA 0.189 4.362 4.170 0.006 0.000 0.286 148 I C -0.421 175.400 176.117 -0.493 0.000 1.139 148 I CA 0.263 60.840 61.300 -1.205 0.000 1.379 148 I CB 0.917 38.287 38.000 -1.051 0.000 1.410 148 I HN 0.992 nan 8.210 nan 0.000 0.594 149 S N 4.374 119.847 115.700 -0.379 0.000 2.651 149 S HA 0.306 4.779 4.470 0.006 0.000 0.279 149 S C 0.464 174.956 174.600 -0.180 0.000 1.148 149 S CA -0.648 57.406 58.200 -0.242 0.000 0.837 149 S CB 1.066 64.069 63.200 -0.329 0.000 1.138 149 S HN 0.674 nan 8.310 nan 0.000 0.478 150 F N 0.484 120.378 119.950 -0.094 0.000 2.250 150 F HA 0.139 4.669 4.527 0.006 0.000 0.301 150 F C 2.153 177.931 175.800 -0.037 0.000 1.077 150 F CA 1.007 58.992 58.000 -0.025 0.000 1.348 150 F CB -1.068 37.814 39.000 -0.197 0.000 1.040 150 F HN 0.670 nan 8.300 nan 0.000 0.509 151 A N 0.622 122.972 122.820 -0.784 0.000 2.015 151 A HA -0.148 4.176 4.320 0.006 0.000 0.219 151 A C 2.028 179.490 177.584 -0.203 0.000 1.163 151 A CA 1.689 53.431 52.037 -0.492 0.000 0.646 151 A CB -0.913 17.736 19.000 -0.586 0.000 0.806 151 A HN 0.500 nan 8.150 nan 0.000 0.448 152 D N -0.987 119.290 120.400 -0.205 0.000 2.084 152 D HA -0.161 4.483 4.640 0.006 0.000 0.194 152 D C 1.700 177.908 176.300 -0.154 0.000 0.990 152 D CA 1.552 55.476 54.000 -0.127 0.000 0.826 152 D CB -0.338 40.300 40.800 -0.271 0.000 0.971 152 D HN 0.588 nan 8.370 nan 0.000 0.453 153 Y N 1.266 121.530 120.300 -0.059 0.000 2.165 153 Y HA -0.178 4.375 4.550 0.006 0.000 0.286 153 Y C 2.318 178.188 175.900 -0.051 0.000 1.155 153 Y CA 1.002 59.061 58.100 -0.068 0.000 1.164 153 Y CB -0.677 37.724 38.460 -0.098 0.000 0.978 153 Y HN -0.035 nan 8.280 nan 0.000 0.513 154 N N 0.482 119.246 118.700 0.106 0.000 2.106 154 N HA -0.154 4.590 4.740 0.006 0.000 0.188 154 N C 1.819 177.316 175.510 -0.022 0.000 1.029 154 N CA 1.053 54.128 53.050 0.043 0.000 0.848 154 N CB -0.501 38.016 38.487 0.050 0.000 1.007 154 N HN 0.316 nan 8.380 nan 0.000 0.423 155 L N 0.390 121.573 121.223 -0.067 0.000 2.017 155 L HA -0.024 4.320 4.340 0.006 0.000 0.208 155 L C 2.137 178.972 176.870 -0.057 0.000 1.073 155 L CA 1.315 56.059 54.840 -0.159 0.000 0.745 155 L CB -1.099 40.840 42.059 -0.200 0.000 0.894 155 L HN 0.242 nan 8.230 nan 0.000 0.432 156 L N 0.002 121.243 121.223 0.030 0.000 2.043 156 L HA -0.275 4.069 4.340 0.006 0.000 0.212 156 L C 2.161 179.044 176.870 0.021 0.000 1.075 156 L CA 2.421 57.273 54.840 0.021 0.000 0.752 156 L CB -1.045 40.979 42.059 -0.058 0.000 0.891 156 L HN 0.578 nan 8.230 nan 0.000 0.432 157 D N -1.259 119.160 120.400 0.032 0.000 2.097 157 D HA -0.242 4.402 4.640 0.006 0.000 0.195 157 D C 2.176 178.483 176.300 0.013 0.000 0.989 157 D CA 1.427 55.458 54.000 0.052 0.000 0.827 157 D CB -0.177 40.664 40.800 0.068 0.000 0.966 157 D HN 0.290 nan 8.370 nan 0.000 0.456 158 L N 0.245 121.455 121.223 -0.021 0.000 2.013 158 L HA -0.149 4.195 4.340 0.006 0.000 0.212 158 L C 2.183 179.103 176.870 0.084 0.000 1.073 158 L CA 1.612 56.445 54.840 -0.011 0.000 0.753 158 L CB -0.542 41.459 42.059 -0.097 0.000 0.890 158 L HN 0.226 nan 8.230 nan 0.000 0.432 159 L N -1.561 119.663 121.223 0.002 0.000 2.017 159 L HA -0.249 4.095 4.340 0.006 0.000 0.208 159 L C 2.531 179.450 176.870 0.082 0.000 1.073 159 L CA 1.357 56.215 54.840 0.030 0.000 0.745 159 L CB -0.704 41.361 42.059 0.010 0.000 0.894 159 L HN 0.293 nan 8.230 nan 0.000 0.432 160 L N 0.298 121.559 121.223 0.063 0.000 2.012 160 L HA -0.247 4.097 4.340 0.006 0.000 0.210 160 L C 2.630 179.537 176.870 0.061 0.000 1.073 160 L CA 1.727 56.613 54.840 0.075 0.000 0.748 160 L CB -0.629 41.489 42.059 0.098 0.000 0.891 160 L HN 0.371 nan 8.230 nan 0.000 0.431 161 I N -3.164 117.404 120.570 -0.002 0.000 2.493 161 I HA -0.260 3.914 4.170 0.006 0.000 0.254 161 I C 2.135 178.167 176.117 -0.141 0.000 1.160 161 I CA 1.549 62.783 61.300 -0.110 0.000 1.445 161 I CB -0.651 37.154 38.000 -0.325 0.000 1.086 161 I HN 0.217 nan 8.210 nan 0.000 0.433 162 H N 1.029 120.073 119.070 -0.044 0.000 2.470 162 H HA 0.037 4.597 4.556 0.006 0.000 0.289 162 H C 2.106 177.485 175.328 0.085 0.000 1.033 162 H CA 1.051 57.129 56.048 0.049 0.000 1.331 162 H CB 0.100 29.891 29.762 0.047 0.000 1.414 162 H HN 0.333 nan 8.280 nan 0.000 0.545 163 E N 0.230 120.524 120.200 0.156 0.000 2.106 163 E HA -0.104 4.250 4.350 0.006 0.000 0.192 163 E C 2.247 178.911 176.600 0.106 0.000 0.984 163 E CA 0.652 57.127 56.400 0.125 0.000 0.806 163 E CB 0.010 29.771 29.700 0.100 0.000 0.750 163 E HN 0.298 nan 8.360 nan 0.000 0.458 164 V N 1.198 121.167 119.914 0.090 0.000 2.379 164 V HA -0.202 3.922 4.120 0.006 0.000 0.245 164 V C 2.433 178.586 176.094 0.099 0.000 1.044 164 V CA 1.131 63.480 62.300 0.081 0.000 1.036 164 V CB -0.416 31.445 31.823 0.064 0.000 0.664 164 V HN 0.162 nan 8.190 nan 0.000 0.453 165 L N 0.711 122.005 121.223 0.119 0.000 2.027 165 L HA 0.157 4.501 4.340 0.006 0.000 0.206 165 L C 1.316 178.272 176.870 0.142 0.000 1.074 165 L CA 2.213 57.141 54.840 0.146 0.000 0.745 165 L CB -0.360 41.800 42.059 0.167 0.000 0.898 165 L HN 0.225 nan 8.230 nan 0.000 0.433 166 A N -0.370 122.550 122.820 0.166 0.000 2.893 166 A HA 0.594 4.918 4.320 0.006 0.000 0.333 166 A C -2.537 175.127 177.584 0.134 0.000 1.152 166 A CA -1.242 50.886 52.037 0.152 0.000 0.782 166 A CB -0.301 18.815 19.000 0.193 0.000 1.108 166 A HN 0.118 nan 8.150 nan 0.000 0.469 167 P HA 0.232 nan 4.420 nan 0.000 0.261 167 P C 1.207 178.559 177.300 0.087 0.000 1.183 167 P CA 2.291 65.445 63.100 0.090 0.000 0.761 167 P CB 0.704 32.447 31.700 0.071 0.000 0.785 168 G N 2.460 111.314 108.800 0.089 0.000 2.175 168 G HA2 -0.353 3.611 3.960 0.006 0.000 0.244 168 G HA3 -0.353 3.611 3.960 0.006 0.000 0.244 168 G C 1.122 176.086 174.900 0.106 0.000 0.982 168 G CA 0.120 45.270 45.100 0.083 0.000 0.641 168 G HN 0.681 nan 8.290 nan 0.000 0.527 169 C N -0.861 118.521 119.300 0.137 0.000 2.422 169 C HA 0.396 4.859 4.460 0.006 0.000 0.286 169 C C 2.288 177.436 174.990 0.264 0.000 1.412 169 C CA 1.127 60.255 59.018 0.182 0.000 1.786 169 C CB -0.983 26.869 27.740 0.186 0.000 1.835 169 C HN 0.287 nan 8.230 nan 0.000 0.533 170 L N 1.014 122.368 121.223 0.218 0.000 2.585 170 L HA 0.181 4.525 4.340 0.006 0.000 0.226 170 L C 1.840 178.836 176.870 0.210 0.000 1.113 170 L CA 1.199 56.203 54.840 0.273 0.000 0.876 170 L CB -0.668 41.496 42.059 0.174 0.000 1.072 170 L HN 0.195 nan 8.230 nan 0.000 0.468 171 D N 0.236 120.707 120.400 0.118 0.000 2.178 171 D HA -0.115 4.529 4.640 0.006 0.000 0.201 171 D C 2.065 178.347 176.300 -0.030 0.000 0.980 171 D CA 1.331 55.357 54.000 0.045 0.000 0.842 171 D CB 0.149 40.964 40.800 0.025 0.000 0.948 171 D HN 0.303 nan 8.370 nan 0.000 0.472 172 A N -0.494 122.252 122.820 -0.123 0.000 2.238 172 A HA 0.064 4.388 4.320 0.006 0.000 0.208 172 A C 0.143 177.325 177.584 -0.670 0.000 1.177 172 A CA 0.074 51.859 52.037 -0.420 0.000 0.804 172 A CB -0.272 18.369 19.000 -0.599 0.000 0.823 172 A HN 0.067 nan 8.150 nan 0.000 0.482 173 F N -0.106 119.849 119.950 0.009 0.000 2.564 173 F HA 0.322 4.853 4.527 0.007 0.000 0.368 173 F C -1.687 174.119 175.800 0.010 0.000 1.127 173 F CA -2.300 55.704 58.000 0.007 0.000 1.170 173 F CB 1.438 40.444 39.000 0.010 0.000 1.397 173 F HN -0.010 nan 8.300 nan 0.000 0.493 174 P HA -0.213 nan 4.420 nan 0.000 0.216 174 P C 1.730 179.081 177.300 0.086 0.000 1.153 174 P CA 1.270 64.414 63.100 0.074 0.000 0.858 174 P CB 0.669 32.388 31.700 0.032 0.000 0.789 175 L N -0.977 120.303 121.223 0.094 0.000 2.027 175 L HA -0.072 4.272 4.340 0.006 0.000 0.206 175 L C 2.842 179.763 176.870 0.087 0.000 1.074 175 L CA 1.491 56.371 54.840 0.068 0.000 0.745 175 L CB -1.813 40.268 42.059 0.036 0.000 0.898 175 L HN -0.109 nan 8.230 nan 0.000 0.433 176 L N -1.555 119.726 121.223 0.097 0.000 2.046 176 L HA -0.220 4.124 4.340 0.006 0.000 0.208 176 L C 2.505 179.475 176.870 0.166 0.000 1.077 176 L CA 1.141 56.035 54.840 0.090 0.000 0.747 176 L CB -0.594 41.482 42.059 0.028 0.000 0.896 176 L HN 0.220 nan 8.230 nan 0.000 0.432 177 S N 0.047 115.833 115.700 0.143 0.000 2.356 177 S HA -0.192 4.281 4.470 0.006 0.000 0.223 177 S C 2.201 176.856 174.600 0.090 0.000 1.032 177 S CA 1.292 59.559 58.200 0.113 0.000 1.005 177 S CB -0.366 62.892 63.200 0.098 0.000 0.867 177 S HN 0.506 nan 8.310 nan 0.000 0.449 178 A N 0.484 123.356 122.820 0.086 0.000 1.933 178 A HA -0.126 4.197 4.320 0.006 0.000 0.218 178 A C 1.952 179.575 177.584 0.064 0.000 1.175 178 A CA 1.615 53.685 52.037 0.056 0.000 0.628 178 A CB -0.924 18.102 19.000 0.044 0.000 0.814 178 A HN 0.592 nan 8.150 nan 0.000 0.444 179 Y N 0.735 121.010 120.300 -0.041 0.000 2.114 179 Y HA -0.200 4.353 4.550 0.006 0.000 0.284 179 Y C 2.341 178.207 175.900 -0.056 0.000 1.143 179 Y CA 2.077 60.138 58.100 -0.066 0.000 1.135 179 Y CB -0.462 37.962 38.460 -0.059 0.000 0.980 179 Y HN 0.065 nan 8.280 nan 0.000 0.499 180 V N 0.300 120.220 119.914 0.010 0.000 2.255 180 V HA -0.300 3.824 4.120 0.006 0.000 0.247 180 V C 2.648 178.681 176.094 -0.101 0.000 1.051 180 V CA 2.057 64.308 62.300 -0.082 0.000 1.018 180 V CB -1.683 30.158 31.823 0.030 0.000 0.641 180 V HN 0.635 nan 8.190 nan 0.000 0.445 181 G N -0.641 108.133 108.800 -0.044 0.000 2.446 181 G HA2 -0.305 3.659 3.960 0.006 0.000 0.217 181 G HA3 -0.305 3.659 3.960 0.006 0.000 0.217 181 G C 1.732 176.589 174.900 -0.072 0.000 1.168 181 G CA 1.010 46.086 45.100 -0.040 0.000 0.771 181 G HN 0.411 nan 8.290 nan 0.000 0.551 182 R N -0.531 119.909 120.500 -0.100 0.000 2.080 182 R HA -0.022 4.322 4.340 0.006 0.000 0.236 182 R C 2.548 178.757 176.300 -0.151 0.000 1.137 182 R CA 1.296 57.322 56.100 -0.124 0.000 0.943 182 R CB -0.352 29.857 30.300 -0.151 0.000 0.846 182 R HN 0.337 nan 8.270 nan 0.000 0.431 183 L N 0.249 121.328 121.223 -0.240 0.000 2.093 183 L HA -0.056 4.288 4.340 0.006 0.000 0.208 183 L C 2.376 179.172 176.870 -0.123 0.000 1.085 183 L CA 1.409 56.117 54.840 -0.221 0.000 0.755 183 L CB -0.339 41.481 42.059 -0.397 0.000 0.904 183 L HN 0.080 nan 8.230 nan 0.000 0.435 184 S N -0.614 115.019 115.700 -0.111 0.000 2.442 184 S HA -0.097 4.376 4.470 0.006 0.000 0.236 184 S C 2.009 176.591 174.600 -0.030 0.000 1.007 184 S CA 0.956 59.121 58.200 -0.057 0.000 0.965 184 S CB -0.270 62.903 63.200 -0.046 0.000 0.773 184 S HN 0.482 nan 8.310 nan 0.000 0.504 185 A N 1.137 123.935 122.820 -0.036 0.000 2.169 185 A HA 0.143 4.466 4.320 0.006 0.000 0.212 185 A C 0.908 178.490 177.584 -0.004 0.000 1.153 185 A CA -0.036 51.990 52.037 -0.018 0.000 0.756 185 A CB -0.095 18.890 19.000 -0.024 0.000 0.813 185 A HN 0.349 nan 8.150 nan 0.000 0.471 186 R N 0.562 121.061 120.500 -0.002 0.000 2.458 186 R HA 0.128 4.472 4.340 0.006 0.000 0.303 186 R C -1.779 174.542 176.300 0.035 0.000 1.013 186 R CA -1.205 54.908 56.100 0.022 0.000 1.026 186 R CB 0.021 30.343 30.300 0.037 0.000 0.948 186 R HN 0.155 nan 8.270 nan 0.000 0.417 187 P HA -0.327 nan 4.420 nan 0.000 0.216 187 P C 0.535 177.870 177.300 0.059 0.000 1.151 187 P CA 1.677 64.803 63.100 0.043 0.000 0.953 187 P CB 0.172 31.896 31.700 0.039 0.000 0.789 188 K N -1.036 119.404 120.400 0.067 0.000 2.103 188 K HA -0.134 4.190 4.320 0.006 0.000 0.207 188 K C 2.222 178.891 176.600 0.114 0.000 1.048 188 K CA 1.123 57.462 56.287 0.086 0.000 0.930 188 K CB -0.771 31.773 32.500 0.073 0.000 0.716 188 K HN 0.153 nan 8.250 nan 0.000 0.444 189 L N 1.158 122.438 121.223 0.095 0.000 2.072 189 L HA -0.190 4.154 4.340 0.006 0.000 0.205 189 L C 2.612 179.549 176.870 0.112 0.000 1.079 189 L CA 1.299 56.205 54.840 0.109 0.000 0.752 189 L CB -0.211 41.897 42.059 0.081 0.000 0.906 189 L HN 0.175 nan 8.230 nan 0.000 0.436 190 K N -0.042 120.399 120.400 0.067 0.000 2.032 190 K HA -0.224 4.100 4.320 0.006 0.000 0.209 190 K C 1.994 178.626 176.600 0.053 0.000 1.048 190 K CA 1.571 57.883 56.287 0.042 0.000 0.927 190 K CB -0.138 32.379 32.500 0.029 0.000 0.712 190 K HN 0.337 nan 8.250 nan 0.000 0.441 191 A N 0.585 123.452 122.820 0.078 0.000 1.933 191 A HA -0.174 4.150 4.320 0.006 0.000 0.218 191 A C 2.013 179.661 177.584 0.105 0.000 1.175 191 A CA 1.460 53.545 52.037 0.081 0.000 0.628 191 A CB -0.797 18.256 19.000 0.089 0.000 0.814 191 A HN 0.551 nan 8.150 nan 0.000 0.444 192 F N 0.452 120.409 119.950 0.011 0.000 2.113 192 F HA -0.072 4.458 4.527 0.006 0.000 0.297 192 F C 1.844 177.620 175.800 -0.041 0.000 1.103 192 F CA 1.623 59.635 58.000 0.020 0.000 1.248 192 F CB -0.260 38.762 39.000 0.037 0.000 0.999 192 F HN 0.121 nan 8.300 nan 0.000 0.475 193 L N -0.074 121.071 121.223 -0.129 0.000 2.191 193 L HA -0.153 4.190 4.340 0.006 0.000 0.212 193 L C 2.456 179.252 176.870 -0.123 0.000 1.103 193 L CA 1.039 55.644 54.840 -0.392 0.000 0.769 193 L CB -0.888 41.009 42.059 -0.269 0.000 0.908 193 L HN 0.287 nan 8.230 nan 0.000 0.438 194 A N -0.811 121.975 122.820 -0.057 0.000 2.195 194 A HA 0.068 4.392 4.320 0.006 0.000 0.210 194 A C 1.311 178.886 177.584 -0.014 0.000 1.165 194 A CA 0.338 52.373 52.037 -0.003 0.000 0.806 194 A CB -0.180 18.825 19.000 0.007 0.000 0.847 194 A HN 0.394 nan 8.150 nan 0.000 0.482 195 S N -0.360 115.301 115.700 -0.066 0.000 2.592 195 S HA 0.341 4.815 4.470 0.006 0.000 0.271 195 S C -1.780 172.786 174.600 -0.058 0.000 1.326 195 S CA -0.855 57.306 58.200 -0.065 0.000 1.024 195 S CB 0.892 64.037 63.200 -0.092 0.000 0.921 195 S HN 0.030 nan 8.310 nan 0.000 0.527 196 P HA -0.112 nan 4.420 nan 0.000 0.218 196 P C 1.331 178.608 177.300 -0.039 0.000 1.148 196 P CA 1.202 64.284 63.100 -0.030 0.000 0.822 196 P CB 0.027 31.715 31.700 -0.021 0.000 0.784 197 E N -1.917 118.252 120.200 -0.051 0.000 2.160 197 E HA -0.241 4.113 4.350 0.006 0.000 0.195 197 E C 1.609 178.190 176.600 -0.031 0.000 0.991 197 E CA 1.019 57.402 56.400 -0.029 0.000 0.810 197 E CB -0.266 29.423 29.700 -0.019 0.000 0.742 197 E HN 0.271 nan 8.360 nan 0.000 0.466 198 Y N -0.578 119.552 120.300 -0.283 0.000 2.351 198 Y HA 0.030 4.584 4.550 0.007 0.000 0.291 198 Y C 1.982 177.813 175.900 -0.115 0.000 1.153 198 Y CA 0.741 58.684 58.100 -0.262 0.000 1.193 198 Y CB -0.140 37.990 38.460 -0.551 0.000 1.187 198 Y HN -0.139 nan 8.280 nan 0.000 0.524 199 V N 1.627 121.511 119.914 -0.049 0.000 2.380 199 V HA -0.319 3.805 4.120 0.006 0.000 0.251 199 V C 1.254 177.280 176.094 -0.113 0.000 1.063 199 V CA 2.221 64.474 62.300 -0.078 0.000 1.055 199 V CB -0.690 31.141 31.823 0.014 0.000 0.657 199 V HN 0.475 nan 8.190 nan 0.000 0.455 200 N N -0.073 118.577 118.700 -0.084 0.000 2.370 200 N HA 0.142 4.885 4.740 0.006 0.000 0.198 200 N C -0.055 175.413 175.510 -0.070 0.000 1.156 200 N CA 0.121 53.133 53.050 -0.064 0.000 0.839 200 N CB 0.353 38.818 38.487 -0.037 0.000 0.989 200 N HN 0.292 nan 8.380 nan 0.000 0.468 201 L N 2.385 123.543 121.223 -0.109 0.000 2.309 201 L HA 0.442 4.786 4.340 0.006 0.000 0.282 201 L C -2.060 174.745 176.870 -0.108 0.000 1.036 201 L CA -2.246 52.545 54.840 -0.083 0.000 0.806 201 L CB 1.354 43.375 42.059 -0.064 0.000 1.220 201 L HN -0.056 nan 8.230 nan 0.000 0.429 202 P HA 0.214 nan 4.420 nan 0.000 0.279 202 P C 1.070 178.344 177.300 -0.044 0.000 1.239 202 P CA -0.269 62.793 63.100 -0.065 0.000 0.789 202 P CB 1.236 32.903 31.700 -0.054 0.000 0.933 203 I N 0.883 121.428 120.570 -0.041 0.000 2.076 203 I HA -0.200 3.974 4.170 0.006 0.000 0.237 203 I C 1.337 177.503 176.117 0.081 0.000 1.059 203 I CA 1.595 62.904 61.300 0.015 0.000 1.317 203 I CB -0.406 37.617 38.000 0.038 0.000 1.037 203 I HN 0.425 nan 8.210 nan 0.000 0.398 204 N N 0.039 118.766 118.700 0.045 0.000 2.525 204 N HA 0.235 4.979 4.740 0.006 0.000 0.288 204 N C 0.649 176.170 175.510 0.019 0.000 1.242 204 N CA 0.091 53.189 53.050 0.080 0.000 0.905 204 N CB 1.213 39.645 38.487 -0.092 0.000 1.258 204 N HN 0.101 nan 8.380 nan 0.000 0.551 205 G N -0.073 108.784 108.800 0.096 0.000 2.683 205 G HA2 -0.152 3.812 3.960 0.006 0.000 0.213 205 G HA3 -0.152 3.812 3.960 0.006 0.000 0.213 205 G C 0.853 175.719 174.900 -0.056 0.000 1.142 205 G CA 0.038 45.138 45.100 -0.001 0.000 0.793 205 G HN 0.635 nan 8.290 nan 0.000 0.534 206 N N 0.559 119.174 118.700 -0.142 0.000 2.434 206 N HA 0.162 4.905 4.740 0.006 0.000 0.196 206 N C 1.488 176.859 175.510 -0.232 0.000 1.183 206 N CA 0.480 53.411 53.050 -0.198 0.000 0.849 206 N CB -0.271 38.024 38.487 -0.321 0.000 0.992 206 N HN 0.360 nan 8.380 nan 0.000 0.460 207 G N -0.367 108.310 108.800 -0.206 0.000 2.162 207 G HA2 -0.318 3.646 3.960 0.006 0.000 0.260 207 G HA3 -0.318 3.646 3.960 0.006 0.000 0.260 207 G C -0.256 174.483 174.900 -0.269 0.000 0.976 207 G CA 0.442 45.426 45.100 -0.194 0.000 0.655 207 G HN 0.520 nan 8.290 nan 0.000 0.533 208 K N 0.216 120.391 120.400 -0.375 0.000 2.203 208 K HA 0.672 4.996 4.320 0.006 0.000 0.251 208 K C 0.362 176.739 176.600 -0.372 0.000 0.944 208 K CA -0.455 55.521 56.287 -0.519 0.000 0.829 208 K CB 1.435 33.459 32.500 -0.793 0.000 1.125 208 K HN 0.621 nan 8.250 nan 0.000 0.430 209 Q N 0.000 119.635 119.800 -0.275 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.770 55.803 -0.056 0.000 1.022 209 Q CB 0.000 28.720 28.738 -0.029 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481