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 1ykm_1_I DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.670 122.241 120.570 0.002 0.000 2.436 2 I HA 0.147 4.317 4.170 -0.000 0.000 0.289 2 I C 0.333 176.451 176.117 0.002 0.000 1.083 2 I CA 0.081 61.382 61.300 0.002 0.000 1.372 2 I CB -0.016 37.985 38.000 0.002 0.000 1.408 2 I HN 0.263 nan 8.210 nan 0.000 0.516 3 E N 6.251 126.451 120.200 0.001 0.000 2.166 3 E HA 0.432 4.782 4.350 -0.000 0.000 0.275 3 E C -0.462 176.139 176.600 0.001 0.000 0.941 3 E CA -0.912 55.489 56.400 0.001 0.000 0.784 3 E CB 2.624 32.324 29.700 0.001 0.000 1.115 3 E HN 0.247 nan 8.360 nan 0.000 0.399 4 L N 1.573 122.797 121.223 0.002 0.000 2.544 4 L HA 0.371 4.711 4.340 -0.000 0.000 0.256 4 L C 0.335 177.206 176.870 0.002 0.000 1.097 4 L CA -0.722 54.120 54.840 0.002 0.000 0.812 4 L CB 0.286 42.347 42.059 0.003 0.000 1.440 4 L HN 0.434 nan 8.230 nan 0.000 0.496 5 L N 2.806 124.030 121.223 0.002 0.000 2.416 5 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 5 L C -1.771 175.100 176.870 0.002 0.000 1.161 5 L CA -1.533 53.308 54.840 0.002 0.000 0.845 5 L CB 0.157 42.216 42.059 0.001 0.000 1.119 5 L HN 0.482 nan 8.230 nan 0.000 0.464 6 P HA 0.093 nan 4.420 nan 0.000 0.279 6 P C -0.640 176.662 177.300 0.004 0.000 1.239 6 P CA -0.521 62.580 63.100 0.003 0.000 0.789 6 P CB 0.971 32.672 31.700 0.001 0.000 0.933 7 E N 1.307 121.511 120.200 0.006 0.000 2.392 7 E HA 0.054 4.404 4.350 -0.000 0.000 0.264 7 E C -0.395 176.211 176.600 0.011 0.000 1.024 7 E CA -0.148 56.258 56.400 0.010 0.000 0.903 7 E CB 0.407 30.115 29.700 0.014 0.000 0.963 7 E HN 0.343 nan 8.360 nan 0.000 0.432 8 T N 6.260 120.821 114.554 0.013 0.000 2.867 8 T HA 0.095 4.445 4.350 -0.000 0.000 0.297 8 T C -2.159 172.552 174.700 0.018 0.000 0.989 8 T CA -0.845 61.263 62.100 0.013 0.000 1.159 8 T CB 0.428 69.303 68.868 0.013 0.000 0.928 8 T HN 0.402 nan 8.240 nan 0.000 0.538 9 P HA 0.176 nan 4.420 nan 0.000 0.269 9 P C -0.272 177.043 177.300 0.025 0.000 1.209 9 P CA -0.263 62.845 63.100 0.014 0.000 0.776 9 P CB 0.539 32.243 31.700 0.006 0.000 0.876 10 S N 2.030 117.749 115.700 0.031 0.000 2.617 10 S HA 0.292 4.761 4.470 -0.000 0.000 0.269 10 S C -0.536 174.086 174.600 0.037 0.000 1.292 10 S CA -0.383 57.850 58.200 0.055 0.000 1.010 10 S CB 0.043 63.286 63.200 0.071 0.000 0.944 10 S HN 0.293 nan 8.310 nan 0.000 0.536 11 Q N 0.921 120.750 119.800 0.049 0.000 2.501 11 Q HA 0.295 4.635 4.340 -0.000 0.000 0.288 11 Q C -0.545 175.483 176.000 0.047 0.000 1.051 11 Q CA -0.622 55.199 55.803 0.030 0.000 0.788 11 Q CB 1.515 30.262 28.738 0.016 0.000 1.469 11 Q HN 0.770 nan 8.270 nan 0.000 0.416 12 T N -0.172 114.397 114.554 0.026 0.000 2.932 12 T HA 0.230 4.579 4.350 -0.000 0.000 0.312 12 T C 1.084 175.800 174.700 0.027 0.000 1.071 12 T CA 0.731 62.850 62.100 0.031 0.000 1.128 12 T CB 0.498 69.366 68.868 0.000 0.000 0.984 12 T HN 0.605 nan 8.240 nan 0.000 0.549 13 A N 3.342 126.192 122.820 0.049 0.000 2.119 13 A HA 0.479 4.798 4.320 -0.000 0.000 0.217 13 A C 1.405 178.945 177.584 -0.073 0.000 1.153 13 A CA 0.911 52.940 52.037 -0.013 0.000 0.692 13 A CB -1.342 17.666 19.000 0.014 0.000 0.799 13 A HN 1.959 nan 8.150 nan 0.000 0.458 14 G N -1.414 107.346 108.800 -0.068 0.000 2.758 14 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 14 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 14 G C -1.289 173.493 174.900 -0.197 0.000 1.389 14 G CA -0.216 44.812 45.100 -0.119 0.000 0.845 14 G HN 0.153 nan 8.290 nan 0.000 0.572 15 P HA -0.033 nan 4.420 nan 0.000 0.221 15 P C 0.477 177.493 177.300 -0.474 0.000 1.150 15 P CA 1.450 64.268 63.100 -0.470 0.000 0.800 15 P CB 0.036 31.283 31.700 -0.755 0.000 0.787 16 Y N -0.770 119.500 120.300 -0.050 0.000 2.801 16 Y HA 0.200 4.750 4.550 -0.000 0.000 0.318 16 Y C 1.974 177.798 175.900 -0.126 0.000 1.073 16 Y CA -1.028 57.039 58.100 -0.054 0.000 1.360 16 Y CB -0.833 37.614 38.460 -0.021 0.000 1.220 16 Y HN -0.238 nan 8.280 nan 0.000 0.536 17 V N -0.192 119.616 119.914 -0.177 0.000 2.594 17 V HA -0.311 3.808 4.120 -0.000 0.000 0.253 17 V C 1.759 177.686 176.094 -0.279 0.000 1.069 17 V CA 2.267 64.394 62.300 -0.288 0.000 1.082 17 V CB -0.239 31.354 31.823 -0.383 0.000 0.680 17 V HN 0.651 nan 8.190 nan 0.000 0.469 18 H N 0.385 119.431 119.070 -0.040 0.000 2.421 18 H HA -0.086 4.470 4.556 -0.000 0.000 0.298 18 H C 2.251 177.547 175.328 -0.054 0.000 1.087 18 H CA 1.832 57.866 56.048 -0.023 0.000 1.330 18 H CB -0.232 29.580 29.762 0.083 0.000 1.388 18 H HN 0.657 nan 8.280 nan 0.000 0.526 19 I N -1.919 118.697 120.570 0.076 0.000 2.454 19 I HA -0.036 4.134 4.170 -0.000 0.000 0.254 19 I C 2.157 178.251 176.117 -0.038 0.000 1.156 19 I CA 1.784 63.092 61.300 0.014 0.000 1.433 19 I CB -0.117 37.888 38.000 0.009 0.000 1.082 19 I HN 0.151 nan 8.210 nan 0.000 0.432 20 G N 0.795 109.550 108.800 -0.075 0.000 2.939 20 G HA2 0.345 4.305 3.960 -0.000 0.000 0.216 20 G HA3 0.345 4.305 3.960 -0.000 0.000 0.216 20 G C 1.290 176.109 174.900 -0.134 0.000 1.125 20 G CA -0.090 44.949 45.100 -0.101 0.000 0.766 20 G HN 0.374 nan 8.290 nan 0.000 0.541 21 L N -0.339 120.770 121.223 -0.190 0.000 3.086 21 L HA 0.501 4.841 4.340 -0.000 0.000 0.274 21 L C 0.773 177.641 176.870 -0.002 0.000 1.184 21 L CA 0.202 54.912 54.840 -0.217 0.000 1.002 21 L CB 1.134 42.774 42.059 -0.697 0.000 1.383 21 L HN 0.156 nan 8.230 nan 0.000 0.582 22 A N -0.175 122.641 122.820 -0.006 0.000 3.399 22 A HA 0.377 4.697 4.320 -0.000 0.000 0.262 22 A C 0.364 177.835 177.584 -0.189 0.000 1.145 22 A CA -0.330 51.665 52.037 -0.070 0.000 0.916 22 A CB -0.025 19.126 19.000 0.253 0.000 1.360 22 A HN 0.054 nan 8.150 nan 0.000 0.628 23 L N 0.377 121.481 121.223 -0.198 0.000 2.043 23 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 23 L C 2.399 179.153 176.870 -0.193 0.000 1.075 23 L CA 2.546 57.292 54.840 -0.157 0.000 0.752 23 L CB -0.374 41.609 42.059 -0.126 0.000 0.891 23 L HN 0.822 nan 8.230 nan 0.000 0.432 24 E N -0.422 119.582 120.200 -0.326 0.000 2.072 24 E HA -0.210 4.139 4.350 -0.000 0.000 0.191 24 E C 2.170 178.640 176.600 -0.217 0.000 0.985 24 E CA 1.036 57.263 56.400 -0.289 0.000 0.801 24 E CB -0.056 29.388 29.700 -0.426 0.000 0.750 24 E HN 0.459 nan 8.360 nan 0.000 0.452 25 A N 0.506 123.151 122.820 -0.292 0.000 2.119 25 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 25 A C 2.039 179.555 177.584 -0.114 0.000 1.153 25 A CA 1.219 53.160 52.037 -0.160 0.000 0.692 25 A CB -0.217 18.685 19.000 -0.163 0.000 0.799 25 A HN 0.333 nan 8.150 nan 0.000 0.458 26 A N -1.671 121.102 122.820 -0.077 0.000 2.308 26 A HA 0.443 4.763 4.320 -0.000 0.000 0.217 26 A C 1.680 179.261 177.584 -0.005 0.000 1.216 26 A CA 0.964 53.009 52.037 0.014 0.000 0.864 26 A CB -0.860 18.172 19.000 0.052 0.000 0.902 26 A HN 1.722 nan 8.150 nan 0.000 0.499 27 G N -0.142 108.640 108.800 -0.031 0.000 2.168 27 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 27 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 27 G C -0.144 174.735 174.900 -0.034 0.000 0.997 27 G CA 0.413 45.498 45.100 -0.026 0.000 0.708 27 G HN 0.509 nan 8.290 nan 0.000 0.520 28 N N 0.760 119.433 118.700 -0.046 0.000 2.430 28 N HA 0.566 5.306 4.740 -0.000 0.000 0.298 28 N C -2.234 173.244 175.510 -0.053 0.000 1.130 28 N CA -1.656 51.366 53.050 -0.046 0.000 0.894 28 N CB 1.538 39.998 38.487 -0.045 0.000 1.209 28 N HN 0.086 nan 8.380 nan 0.000 0.503 29 P HA 0.034 nan 4.420 nan 0.000 0.267 29 P C -0.138 177.132 177.300 -0.049 0.000 1.205 29 P CA -0.051 63.023 63.100 -0.042 0.000 0.765 29 P CB 0.132 31.813 31.700 -0.031 0.000 0.828 30 T N 1.556 116.078 114.554 -0.053 0.000 2.874 30 T HA 0.422 4.772 4.350 -0.000 0.000 0.281 30 T C 0.550 175.231 174.700 -0.033 0.000 0.994 30 T CA -0.745 61.322 62.100 -0.056 0.000 1.015 30 T CB 1.136 69.961 68.868 -0.071 0.000 1.028 30 T HN 0.291 nan 8.240 nan 0.000 0.523 31 R N 0.246 120.730 120.500 -0.026 0.000 2.549 31 R HA 0.312 4.652 4.340 -0.000 0.000 0.259 31 R C 1.258 177.560 176.300 0.003 0.000 1.095 31 R CA -0.799 55.296 56.100 -0.009 0.000 1.148 31 R CB 0.354 30.651 30.300 -0.005 0.000 1.181 31 R HN 0.703 nan 8.270 nan 0.000 0.571 32 D N 0.944 121.351 120.400 0.012 0.000 2.104 32 D HA -0.157 4.482 4.640 -0.000 0.000 0.194 32 D C -0.111 176.211 176.300 0.037 0.000 0.994 32 D CA 1.703 55.716 54.000 0.021 0.000 0.830 32 D CB 0.352 41.165 40.800 0.022 0.000 0.959 32 D HN 0.365 nan 8.370 nan 0.000 0.452 33 Q N 0.699 120.528 119.800 0.048 0.000 2.327 33 Q HA 0.274 4.614 4.340 -0.000 0.000 0.270 33 Q C -0.779 175.276 176.000 0.091 0.000 1.022 33 Q CA -0.436 55.415 55.803 0.080 0.000 0.773 33 Q CB 2.253 31.048 28.738 0.095 0.000 1.251 33 Q HN -0.004 nan 8.270 nan 0.000 0.457 34 E N 2.342 122.611 120.200 0.115 0.000 2.277 34 E HA 0.460 4.809 4.350 -0.000 0.000 0.266 34 E C -0.640 176.100 176.600 0.234 0.000 0.901 34 E CA -0.832 55.644 56.400 0.125 0.000 0.782 34 E CB 2.290 32.022 29.700 0.054 0.000 1.228 34 E HN 0.531 nan 8.360 nan 0.000 0.424 35 I N 2.095 122.811 120.570 0.242 0.000 2.297 35 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 35 I C 0.162 176.551 176.117 0.453 0.000 1.033 35 I CA -0.291 61.196 61.300 0.311 0.000 1.253 35 I CB 0.729 38.817 38.000 0.147 0.000 1.396 35 I HN 0.262 nan 8.210 nan 0.000 0.476 36 W N 5.533 126.926 121.300 0.154 0.000 3.831 36 W HA 0.164 4.823 4.660 -0.001 0.000 0.369 36 W C 0.490 177.063 176.519 0.090 0.000 1.128 36 W CA -0.626 56.785 57.345 0.110 0.000 0.988 36 W CB 1.283 30.811 29.460 0.113 0.000 1.678 36 W HN 0.529 nan 8.180 nan 0.000 0.619 37 N N 1.531 119.958 118.700 -0.455 0.000 2.521 37 N HA -0.050 4.689 4.740 -0.000 0.000 0.188 37 N C 0.072 175.570 175.510 -0.019 0.000 1.146 37 N CA 0.409 53.245 53.050 -0.357 0.000 0.893 37 N CB -0.265 37.873 38.487 -0.582 0.000 0.975 37 N HN 0.180 nan 8.380 nan 0.000 0.451 38 R N 0.484 121.027 120.500 0.071 0.000 2.755 38 R HA 0.270 4.610 4.340 -0.000 0.000 0.268 38 R C 0.248 176.585 176.300 0.061 0.000 1.295 38 R CA -0.369 55.794 56.100 0.105 0.000 1.379 38 R CB 0.095 30.451 30.300 0.092 0.000 1.170 38 R HN 0.024 nan 8.270 nan 0.000 0.584 39 L N 1.622 122.863 121.223 0.029 0.000 2.179 39 L HA 0.162 4.502 4.340 -0.000 0.000 0.208 39 L C 0.798 177.603 176.870 -0.108 0.000 1.096 39 L CA 1.149 55.913 54.840 -0.126 0.000 0.779 39 L CB -0.026 41.925 42.059 -0.181 0.000 0.922 39 L HN 0.459 nan 8.230 nan 0.000 0.443 40 A N -0.704 122.198 122.820 0.137 0.000 2.343 40 A HA 0.555 4.875 4.320 -0.000 0.000 0.316 40 A C -0.298 177.418 177.584 0.219 0.000 1.104 40 A CA -0.646 51.548 52.037 0.261 0.000 0.768 40 A CB 0.736 19.894 19.000 0.263 0.000 1.213 40 A HN 0.019 nan 8.150 nan 0.000 0.456 41 K N 2.590 123.112 120.400 0.204 0.000 2.118 41 K HA 0.321 4.641 4.320 -0.000 0.000 0.267 41 K C -1.843 174.883 176.600 0.210 0.000 0.991 41 K CA -1.804 54.575 56.287 0.153 0.000 0.916 41 K CB 1.186 33.742 32.500 0.093 0.000 1.041 41 K HN 0.301 nan 8.250 nan 0.000 0.455 42 P HA -0.258 nan 4.420 nan 0.000 0.219 42 P C 0.190 177.437 177.300 -0.089 0.000 1.151 42 P CA 1.543 64.610 63.100 -0.056 0.000 0.850 42 P CB 0.109 31.774 31.700 -0.057 0.000 0.784 43 D N -2.057 118.359 120.400 0.026 0.000 2.460 43 D HA 0.181 4.821 4.640 -0.000 0.000 0.229 43 D C 0.087 176.448 176.300 0.101 0.000 1.170 43 D CA -0.329 53.692 54.000 0.035 0.000 0.827 43 D CB -0.222 40.588 40.800 0.017 0.000 0.973 43 D HN 0.014 nan 8.370 nan 0.000 0.496 44 A N 2.017 124.967 122.820 0.216 0.000 2.327 44 A HA 0.512 4.832 4.320 -0.000 0.000 0.283 44 A C -2.196 175.477 177.584 0.149 0.000 1.127 44 A CA -1.243 50.899 52.037 0.176 0.000 0.810 44 A CB 0.417 19.528 19.000 0.185 0.000 1.066 44 A HN 0.098 nan 8.150 nan 0.000 0.492 45 P HA 0.435 nan 4.420 nan 0.000 0.271 45 P C 0.419 177.638 177.300 -0.134 0.000 1.216 45 P CA 1.174 64.248 63.100 -0.043 0.000 0.776 45 P CB 0.831 32.487 31.700 -0.073 0.000 0.881 46 G N 1.308 110.055 108.800 -0.090 0.000 2.525 46 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.685 46 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.685 46 G C -1.125 173.737 174.900 -0.062 0.000 1.290 46 G CA -0.769 44.246 45.100 -0.142 0.000 0.915 46 G HN 0.684 nan 8.290 nan 0.000 0.548 47 E N 0.436 120.577 120.200 -0.099 0.000 2.166 47 E HA 0.212 4.562 4.350 -0.000 0.000 0.279 47 E C 0.013 176.590 176.600 -0.039 0.000 1.095 47 E CA -0.451 55.932 56.400 -0.028 0.000 0.888 47 E CB 0.035 29.700 29.700 -0.059 0.000 1.041 47 E HN 0.466 nan 8.360 nan 0.000 0.414 48 H N 5.742 124.797 119.070 -0.024 0.000 2.878 48 H HA 0.148 4.704 4.556 -0.000 0.000 0.290 48 H C 0.356 175.711 175.328 0.045 0.000 1.065 48 H CA 0.075 56.133 56.048 0.016 0.000 1.477 48 H CB 0.182 29.964 29.762 0.032 0.000 1.484 48 H HN 0.470 nan 8.280 nan 0.000 0.504 49 I N 0.976 121.615 120.570 0.116 0.000 2.910 49 I HA 0.437 4.607 4.170 -0.000 0.000 0.310 49 I C -1.119 175.087 176.117 0.149 0.000 1.043 49 I CA -1.394 59.999 61.300 0.154 0.000 1.053 49 I CB 2.085 40.224 38.000 0.232 0.000 1.242 49 I HN 0.210 nan 8.210 nan 0.000 0.452 50 L N 4.480 125.779 121.223 0.127 0.000 2.341 50 L HA 0.655 4.995 4.340 -0.000 0.000 0.278 50 L C -1.424 175.487 176.870 0.069 0.000 1.005 50 L CA -0.394 54.459 54.840 0.022 0.000 0.818 50 L CB 1.568 43.611 42.059 -0.026 0.000 1.259 50 L HN 0.625 nan 8.230 nan 0.000 0.418 51 L N 6.447 127.685 121.223 0.026 0.000 2.341 51 L HA 0.671 5.011 4.340 -0.000 0.000 0.278 51 L C -1.026 175.742 176.870 -0.171 0.000 1.005 51 L CA -0.876 54.011 54.840 0.079 0.000 0.818 51 L CB 1.801 44.023 42.059 0.272 0.000 1.259 51 L HN 0.530 nan 8.230 nan 0.000 0.418 52 L N 0.842 121.823 121.223 -0.403 0.000 2.469 52 L HA 1.076 5.416 4.340 -0.000 0.000 0.256 52 L C -0.510 175.727 176.870 -1.054 0.000 1.006 52 L CA -0.565 53.789 54.840 -0.811 0.000 0.832 52 L CB 1.084 42.892 42.059 -0.419 0.000 1.421 52 L HN 0.640 nan 8.230 nan 0.000 0.410 53 G N 0.600 108.541 108.800 -1.431 0.000 2.451 53 G HA2 0.513 4.473 3.960 -0.000 0.000 0.292 53 G HA3 0.513 4.473 3.960 -0.000 0.000 0.292 53 G C -2.107 172.402 174.900 -0.651 0.000 1.427 53 G CA -0.608 43.976 45.100 -0.859 0.000 0.792 53 G HN 0.737 nan 8.290 nan 0.000 0.498 54 Q N -1.007 118.665 119.800 -0.214 0.000 2.387 54 Q HA 0.661 5.001 4.340 -0.000 0.000 0.273 54 Q C -0.997 174.925 176.000 -0.130 0.000 1.089 54 Q CA -0.990 54.695 55.803 -0.198 0.000 0.824 54 Q CB 3.280 31.799 28.738 -0.365 0.000 1.367 54 Q HN 0.386 nan 8.270 nan 0.000 0.443 55 V N 2.295 122.107 119.914 -0.170 0.000 2.384 55 V HA 0.393 4.513 4.120 -0.000 0.000 0.287 55 V C -1.185 174.757 176.094 -0.254 0.000 1.020 55 V CA -0.659 61.593 62.300 -0.081 0.000 0.850 55 V CB 0.350 32.199 31.823 0.044 0.000 0.987 55 V HN 0.613 nan 8.190 nan 0.000 0.436 56 Y N 2.641 122.961 120.300 0.032 0.000 2.446 56 Y HA 0.534 5.084 4.550 -0.000 0.000 0.338 56 Y C 0.507 176.420 175.900 0.021 0.000 1.055 56 Y CA -1.000 57.111 58.100 0.018 0.000 1.101 56 Y CB 1.434 39.888 38.460 -0.011 0.000 1.221 56 Y HN 0.816 nan 8.280 nan 0.000 0.460 57 D N -0.044 120.466 120.400 0.183 0.000 2.507 57 D HA 0.217 4.857 4.640 -0.000 0.000 0.280 57 D C 1.405 177.752 176.300 0.078 0.000 1.219 57 D CA -0.412 53.654 54.000 0.111 0.000 1.085 57 D CB 0.031 40.888 40.800 0.095 0.000 1.134 57 D HN 0.623 nan 8.370 nan 0.000 0.583 58 G N -1.452 107.376 108.800 0.047 0.000 2.598 58 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.215 58 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.215 58 G C 0.881 175.766 174.900 -0.025 0.000 1.131 58 G CA 0.059 45.169 45.100 0.015 0.000 0.785 58 G HN 0.410 nan 8.290 nan 0.000 0.539 59 N N 0.218 118.889 118.700 -0.049 0.000 2.236 59 N HA 0.123 4.863 4.740 -0.000 0.000 0.196 59 N C 1.617 176.888 175.510 -0.398 0.000 1.114 59 N CA 0.762 53.708 53.050 -0.173 0.000 0.859 59 N CB 0.729 39.164 38.487 -0.086 0.000 0.982 59 N HN 0.346 nan 8.380 nan 0.000 0.493 60 G N 0.594 109.265 108.800 -0.215 0.000 2.157 60 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.248 60 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.248 60 G C -0.258 174.634 174.900 -0.014 0.000 0.979 60 G CA 0.048 45.046 45.100 -0.170 0.000 0.650 60 G HN 0.532 nan 8.290 nan 0.000 0.529 61 H N -0.677 118.497 119.070 0.173 0.000 2.482 61 H HA 0.611 5.167 4.556 -0.000 0.000 0.344 61 H C 0.930 176.334 175.328 0.126 0.000 1.151 61 H CA -0.940 55.199 56.048 0.151 0.000 1.300 61 H CB 1.100 30.910 29.762 0.080 0.000 1.494 61 H HN 0.175 nan 8.280 nan 0.000 0.542 62 L N 2.287 123.604 121.223 0.157 0.000 2.453 62 L HA 0.045 4.384 4.340 -0.000 0.000 0.272 62 L C -0.310 176.511 176.870 -0.081 0.000 1.182 62 L CA -0.348 54.439 54.840 -0.088 0.000 0.858 62 L CB 0.540 42.516 42.059 -0.138 0.000 1.120 62 L HN 0.379 nan 8.230 nan 0.000 0.474 63 V N 5.098 124.940 119.914 -0.121 0.000 2.304 63 V HA 0.198 4.318 4.120 -0.000 0.000 0.262 63 V C 0.919 176.932 176.094 -0.134 0.000 1.061 63 V CA -0.264 61.983 62.300 -0.087 0.000 0.872 63 V CB 0.647 32.452 31.823 -0.030 0.000 1.077 63 V HN 0.690 nan 8.190 nan 0.000 0.480 64 R N 2.350 122.689 120.500 -0.269 0.000 2.391 64 R HA 0.126 4.466 4.340 -0.000 0.000 0.249 64 R C -0.004 176.130 176.300 -0.277 0.000 0.957 64 R CA 0.227 56.079 56.100 -0.413 0.000 1.093 64 R CB 0.096 29.837 30.300 -0.933 0.000 1.156 64 R HN 0.863 nan 8.270 nan 0.000 0.526 65 D N -1.454 118.911 120.400 -0.058 0.000 2.636 65 D HA -0.027 4.613 4.640 -0.000 0.000 0.270 65 D C -0.021 176.348 176.300 0.115 0.000 1.430 65 D CA -0.419 53.650 54.000 0.116 0.000 0.796 65 D CB -0.025 40.820 40.800 0.075 0.000 1.117 65 D HN -0.039 nan 8.370 nan 0.000 0.480 66 S N -0.231 115.565 115.700 0.160 0.000 2.603 66 S HA 0.597 5.067 4.470 -0.000 0.000 0.268 66 S C -0.379 174.425 174.600 0.341 0.000 1.317 66 S CA -0.762 57.548 58.200 0.183 0.000 1.012 66 S CB 0.989 64.257 63.200 0.112 0.000 0.926 66 S HN 0.222 nan 8.310 nan 0.000 0.539 67 F N 1.536 121.570 119.950 0.140 0.000 2.557 67 F HA 0.703 5.230 4.527 -0.000 0.000 0.316 67 F C -1.956 173.943 175.800 0.165 0.000 1.141 67 F CA -1.231 56.871 58.000 0.171 0.000 0.922 67 F CB 1.186 40.258 39.000 0.120 0.000 1.194 67 F HN 0.541 nan 8.300 nan 0.000 0.443 68 L N 5.095 125.921 121.223 -0.663 0.000 2.362 68 L HA 0.546 4.886 4.340 -0.000 0.000 0.271 68 L C -0.828 175.618 176.870 -0.706 0.000 1.002 68 L CA -0.527 53.979 54.840 -0.557 0.000 0.818 68 L CB 2.199 43.896 42.059 -0.604 0.000 1.298 68 L HN 0.536 nan 8.230 nan 0.000 0.420 69 E N 1.784 121.769 120.200 -0.358 0.000 2.210 69 E HA 0.646 4.996 4.350 -0.000 0.000 0.266 69 E C -1.189 175.314 176.600 -0.163 0.000 0.883 69 E CA -0.801 55.421 56.400 -0.297 0.000 0.761 69 E CB 2.859 32.595 29.700 0.060 0.000 1.156 69 E HN 0.413 nan 8.360 nan 0.000 0.412 70 V N 0.131 119.880 119.914 -0.274 0.000 2.628 70 V HA 0.620 4.739 4.120 -0.000 0.000 0.306 70 V C -0.873 175.353 176.094 0.219 0.000 1.045 70 V CA -0.850 61.421 62.300 -0.049 0.000 0.905 70 V CB 1.946 33.693 31.823 -0.127 0.000 0.997 70 V HN 0.796 nan 8.190 nan 0.000 0.436 71 W N 5.969 127.342 121.300 0.120 0.000 2.756 71 W HA 0.642 5.302 4.660 0.000 0.000 0.333 71 W C -1.277 175.391 176.519 0.248 0.000 1.025 71 W CA -0.471 57.030 57.345 0.261 0.000 1.246 71 W CB 2.037 31.681 29.460 0.307 0.000 1.358 71 W HN 1.007 nan 8.180 nan 0.000 0.444 72 Q N 3.809 123.500 119.800 -0.183 0.000 2.501 72 Q HA 0.808 5.148 4.340 -0.000 0.000 0.288 72 Q C -1.349 174.295 176.000 -0.593 0.000 1.051 72 Q CA -0.961 54.674 55.803 -0.281 0.000 0.788 72 Q CB 2.133 30.797 28.738 -0.124 0.000 1.469 72 Q HN 0.333 nan 8.270 nan 0.000 0.416 73 A N 1.040 123.334 122.820 -0.875 0.000 2.257 73 A HA 0.525 4.845 4.320 -0.000 0.000 0.289 73 A C -0.413 176.872 177.584 -0.499 0.000 1.095 73 A CA -0.068 51.370 52.037 -0.998 0.000 0.836 73 A CB 0.175 18.476 19.000 -1.166 0.000 1.111 73 A HN 0.900 nan 8.150 nan 0.000 0.497 74 D N -0.445 119.680 120.400 -0.457 0.000 2.440 74 D HA 0.403 5.043 4.640 -0.000 0.000 0.269 74 D C 1.101 177.079 176.300 -0.536 0.000 1.249 74 D CA 0.193 53.791 54.000 -0.670 0.000 1.055 74 D CB 0.098 40.570 40.800 -0.546 0.000 1.104 74 D HN 0.447 nan 8.370 nan 0.000 0.561 75 A N -0.607 121.901 122.820 -0.520 0.000 2.019 75 A HA -0.163 4.156 4.320 -0.000 0.000 0.219 75 A C 1.507 178.937 177.584 -0.258 0.000 1.164 75 A CA 1.007 52.828 52.037 -0.360 0.000 0.644 75 A CB -0.687 18.124 19.000 -0.316 0.000 0.805 75 A HN 0.526 nan 8.150 nan 0.000 0.449 76 N N -0.632 117.925 118.700 -0.237 0.000 2.336 76 N HA 0.158 4.898 4.740 -0.000 0.000 0.189 76 N C 0.946 176.357 175.510 -0.165 0.000 1.113 76 N CA 0.896 53.846 53.050 -0.167 0.000 0.858 76 N CB 0.349 38.759 38.487 -0.129 0.000 0.970 76 N HN 0.594 nan 8.380 nan 0.000 0.471 77 G N 1.181 109.844 108.800 -0.230 0.000 2.212 77 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.255 77 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.255 77 G C -0.438 174.325 174.900 -0.228 0.000 1.062 77 G CA -0.121 44.835 45.100 -0.240 0.000 0.815 77 G HN 0.389 nan 8.290 nan 0.000 0.497 78 E N -0.966 119.081 120.200 -0.254 0.000 2.222 78 E HA 0.489 4.839 4.350 -0.000 0.000 0.267 78 E C -0.905 175.549 176.600 -0.243 0.000 0.884 78 E CA -0.963 55.343 56.400 -0.157 0.000 0.764 78 E CB 1.430 31.091 29.700 -0.065 0.000 1.169 78 E HN 0.271 nan 8.360 nan 0.000 0.413 79 Y N 1.941 122.202 120.300 -0.064 0.000 2.404 79 Y HA 0.056 4.606 4.550 -0.000 0.000 0.344 79 Y C 0.340 176.244 175.900 0.006 0.000 0.995 79 Y CA -0.472 57.557 58.100 -0.119 0.000 1.201 79 Y CB 0.849 39.278 38.460 -0.052 0.000 1.151 79 Y HN 0.203 nan 8.280 nan 0.000 0.517 80 Q N 4.268 124.137 119.800 0.115 0.000 2.490 80 Q HA 0.026 4.365 4.340 -0.000 0.000 0.226 80 Q C 0.488 176.665 176.000 0.295 0.000 1.132 80 Q CA -0.158 55.747 55.803 0.170 0.000 0.928 80 Q CB 0.534 29.352 28.738 0.133 0.000 1.299 80 Q HN 0.822 nan 8.270 nan 0.000 0.528 81 D N 0.497 121.118 120.400 0.368 0.000 2.234 81 D HA -0.091 4.548 4.640 -0.000 0.000 0.205 81 D C 0.273 176.739 176.300 0.275 0.000 0.962 81 D CA 0.242 54.500 54.000 0.430 0.000 0.855 81 D CB 0.173 41.171 40.800 0.330 0.000 0.951 81 D HN 0.274 nan 8.370 nan 0.000 0.500 82 A N 0.640 123.579 122.820 0.197 0.000 2.666 82 A HA 0.157 4.477 4.320 -0.000 0.000 0.301 82 A C -0.736 176.945 177.584 0.162 0.000 1.470 82 A CA -0.472 51.656 52.037 0.151 0.000 1.159 82 A CB -1.330 17.730 19.000 0.101 0.000 1.116 82 A HN 0.288 nan 8.150 nan 0.000 0.548 83 Y N 3.375 123.727 120.300 0.088 0.000 2.465 83 Y HA 0.268 4.818 4.550 -0.000 0.000 0.331 83 Y C 0.348 176.289 175.900 0.068 0.000 1.102 83 Y CA 0.949 59.104 58.100 0.091 0.000 1.358 83 Y CB 0.307 38.828 38.460 0.102 0.000 1.213 83 Y HN 0.722 nan 8.280 nan 0.000 0.525 84 N N 5.218 123.785 118.700 -0.221 0.000 2.367 84 N HA 0.152 4.891 4.740 -0.000 0.000 0.278 84 N C -0.383 174.974 175.510 -0.255 0.000 1.117 84 N CA -0.507 52.482 53.050 -0.102 0.000 0.867 84 N CB 1.421 39.886 38.487 -0.038 0.000 1.649 84 N HN 0.815 nan 8.380 nan 0.000 0.479 85 L N 1.665 122.829 121.223 -0.099 0.000 2.478 85 L HA 0.101 4.441 4.340 -0.000 0.000 0.223 85 L C 1.440 178.278 176.870 -0.053 0.000 1.140 85 L CA 0.809 55.603 54.840 -0.077 0.000 0.842 85 L CB 0.087 42.167 42.059 0.034 0.000 0.953 85 L HN 0.575 nan 8.230 nan 0.000 0.452 86 E N -0.449 119.727 120.200 -0.040 0.000 2.371 86 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 86 E C 0.238 176.825 176.600 -0.022 0.000 1.012 86 E CA -0.211 56.178 56.400 -0.017 0.000 0.860 86 E CB 0.189 29.888 29.700 -0.002 0.000 0.811 86 E HN 0.409 nan 8.360 nan 0.000 0.502 87 N N 0.695 119.363 118.700 -0.053 0.000 2.441 87 N HA -0.021 4.719 4.740 -0.000 0.000 0.251 87 N C 0.605 176.109 175.510 -0.010 0.000 1.242 87 N CA 0.271 53.298 53.050 -0.038 0.000 0.898 87 N CB 0.984 39.422 38.487 -0.082 0.000 1.100 87 N HN 0.046 nan 8.380 nan 0.000 0.443 88 A N 1.494 124.338 122.820 0.040 0.000 1.929 88 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 88 A C 0.396 178.074 177.584 0.156 0.000 1.176 88 A CA 1.102 53.191 52.037 0.087 0.000 0.628 88 A CB -0.130 18.925 19.000 0.091 0.000 0.816 88 A HN 0.576 nan 8.150 nan 0.000 0.444 89 F N -0.293 119.633 119.950 -0.041 0.000 2.569 89 F HA 0.526 5.053 4.527 -0.000 0.000 0.312 89 F C -1.375 174.386 175.800 -0.064 0.000 1.109 89 F CA -1.374 56.592 58.000 -0.056 0.000 0.919 89 F CB 1.512 40.466 39.000 -0.078 0.000 1.211 89 F HN -0.036 nan 8.300 nan 0.000 0.446 90 N N 3.057 121.186 118.700 -0.951 0.000 2.314 90 N HA 0.200 4.940 4.740 -0.000 0.000 0.294 90 N C -0.196 174.757 175.510 -0.929 0.000 1.029 90 N CA -0.332 52.327 53.050 -0.652 0.000 0.845 90 N CB 2.231 40.428 38.487 -0.484 0.000 1.321 90 N HN 0.575 nan 8.380 nan 0.000 0.481 91 S N 0.818 116.300 115.700 -0.362 0.000 2.522 91 S HA 0.068 4.538 4.470 -0.000 0.000 0.227 91 S C 0.149 174.820 174.600 0.118 0.000 0.986 91 S CA 0.438 58.484 58.200 -0.256 0.000 0.929 91 S CB -0.096 62.858 63.200 -0.410 0.000 0.769 91 S HN 0.494 nan 8.310 nan 0.000 0.529 92 F N 0.664 120.766 119.950 0.253 0.000 2.522 92 F HA 0.702 5.229 4.527 -0.000 0.000 0.324 92 F C 0.228 176.194 175.800 0.277 0.000 1.077 92 F CA -0.455 57.795 58.000 0.417 0.000 0.944 92 F CB 1.544 40.846 39.000 0.503 0.000 1.175 92 F HN -0.013 nan 8.300 nan 0.000 0.468 93 G N 4.142 112.576 108.800 -0.609 0.000 2.646 93 G HA2 0.569 4.529 3.960 -0.000 0.000 0.291 93 G HA3 0.569 4.529 3.960 -0.000 0.000 0.291 93 G C -2.120 172.366 174.900 -0.690 0.000 1.445 93 G CA -1.144 43.692 45.100 -0.440 0.000 0.814 93 G HN 0.647 nan 8.290 nan 0.000 0.495 94 R N -0.205 120.057 120.500 -0.397 0.000 2.686 94 R HA 0.820 5.160 4.340 -0.000 0.000 0.283 94 R C -1.078 174.912 176.300 -0.517 0.000 0.978 94 R CA -0.785 55.088 56.100 -0.379 0.000 0.897 94 R CB 2.355 32.664 30.300 0.015 0.000 1.192 94 R HN 0.608 nan 8.270 nan 0.000 0.457 95 T N -0.253 113.949 114.554 -0.586 0.000 2.841 95 T HA 0.834 5.183 4.350 -0.000 0.000 0.296 95 T C -1.705 172.849 174.700 -0.243 0.000 1.166 95 T CA -0.375 61.319 62.100 -0.677 0.000 1.007 95 T CB 2.000 70.602 68.868 -0.443 0.000 1.253 95 T HN 0.766 nan 8.240 nan 0.000 0.511 96 A N 0.961 123.802 122.820 0.036 0.000 2.586 96 A HA 0.782 5.102 4.320 -0.000 0.000 0.290 96 A C -0.550 177.213 177.584 0.298 0.000 1.086 96 A CA -0.435 51.781 52.037 0.298 0.000 0.665 96 A CB 1.159 20.528 19.000 0.614 0.000 1.279 96 A HN 1.199 nan 8.150 nan 0.000 0.423 97 T N -0.420 114.312 114.554 0.297 0.000 2.779 97 T HA 0.719 5.068 4.350 -0.000 0.000 0.280 97 T C 0.099 174.895 174.700 0.160 0.000 0.987 97 T CA 0.183 62.405 62.100 0.203 0.000 0.966 97 T CB 0.960 69.924 68.868 0.160 0.000 0.933 97 T HN 1.497 nan 8.240 nan 0.000 0.442 98 T N 0.087 114.696 114.554 0.091 0.000 2.919 98 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 98 T C 0.501 175.235 174.700 0.055 0.000 1.020 98 T CA -0.973 61.187 62.100 0.100 0.000 0.994 98 T CB 0.799 69.715 68.868 0.081 0.000 1.180 98 T HN 0.339 nan 8.240 nan 0.000 0.566 99 F N 0.558 120.567 119.950 0.099 0.000 2.407 99 F HA 0.059 4.586 4.527 -0.001 0.000 0.299 99 F C 1.992 177.828 175.800 0.059 0.000 1.097 99 F CA 0.790 58.837 58.000 0.078 0.000 1.422 99 F CB -0.131 38.917 39.000 0.080 0.000 1.067 99 F HN 0.519 nan 8.300 nan 0.000 0.539 100 D N -0.174 120.355 120.400 0.215 0.000 2.162 100 D HA 0.108 4.748 4.640 -0.000 0.000 0.205 100 D C 0.868 177.225 176.300 0.094 0.000 0.964 100 D CA 0.895 54.977 54.000 0.137 0.000 0.847 100 D CB -0.101 40.767 40.800 0.114 0.000 0.988 100 D HN 0.068 nan 8.370 nan 0.000 0.480 101 A N 0.380 123.251 122.820 0.086 0.000 2.536 101 A HA 0.560 4.880 4.320 -0.000 0.000 0.329 101 A C 1.020 178.628 177.584 0.040 0.000 1.321 101 A CA -0.405 51.669 52.037 0.063 0.000 0.804 101 A CB 0.894 19.945 19.000 0.085 0.000 1.126 101 A HN 0.087 nan 8.150 nan 0.000 0.480 102 G N 0.702 109.502 108.800 -0.000 0.000 3.061 102 G HA2 0.191 4.150 3.960 -0.000 0.000 0.208 102 G HA3 0.191 4.150 3.960 -0.000 0.000 0.208 102 G C 0.330 175.200 174.900 -0.049 0.000 1.175 102 G CA 0.349 45.422 45.100 -0.044 0.000 0.812 102 G HN 0.665 nan 8.290 nan 0.000 0.523 103 E N 0.816 120.997 120.200 -0.032 0.000 2.224 103 E HA 0.322 4.672 4.350 -0.000 0.000 0.265 103 E C -0.222 176.357 176.600 -0.036 0.000 0.878 103 E CA -1.301 55.036 56.400 -0.105 0.000 0.759 103 E CB 1.104 30.718 29.700 -0.143 0.000 1.164 103 E HN 0.314 nan 8.360 nan 0.000 0.414 104 W N 3.610 124.894 121.300 -0.027 0.000 2.251 104 W HA 0.466 5.126 4.660 -0.000 0.000 0.329 104 W C -0.719 175.761 176.519 -0.065 0.000 1.234 104 W CA -0.650 56.669 57.345 -0.044 0.000 1.228 104 W CB 0.459 29.886 29.460 -0.055 0.000 1.135 104 W HN 0.448 nan 8.180 nan 0.000 0.576 105 T N 0.983 115.626 114.554 0.149 0.000 2.893 105 T HA 0.705 5.055 4.350 -0.000 0.000 0.291 105 T C -1.456 173.261 174.700 0.028 0.000 1.028 105 T CA -0.895 61.200 62.100 -0.007 0.000 0.995 105 T CB 2.269 71.088 68.868 -0.083 0.000 1.051 105 T HN 0.473 nan 8.240 nan 0.000 0.470 106 L N 2.146 123.341 121.223 -0.048 0.000 2.470 106 L HA 0.451 4.791 4.340 -0.000 0.000 0.268 106 L C -1.226 175.550 176.870 -0.157 0.000 0.964 106 L CA -0.464 54.355 54.840 -0.034 0.000 0.839 106 L CB 1.832 43.975 42.059 0.140 0.000 1.276 106 L HN 0.828 nan 8.230 nan 0.000 0.403 107 H N 3.437 122.537 119.070 0.051 0.000 2.581 107 H HA 0.564 5.120 4.556 -0.000 0.000 0.308 107 H C -0.507 174.876 175.328 0.092 0.000 1.040 107 H CA -0.216 55.882 56.048 0.083 0.000 1.231 107 H CB 1.792 31.603 29.762 0.083 0.000 1.396 107 H HN 0.629 nan 8.280 nan 0.000 0.467 108 T N 1.673 116.336 114.554 0.182 0.000 2.645 108 T HA 0.452 4.802 4.350 -0.000 0.000 0.300 108 T C -0.844 173.872 174.700 0.027 0.000 1.210 108 T CA -0.499 61.706 62.100 0.174 0.000 1.034 108 T CB 1.146 70.126 68.868 0.187 0.000 1.537 108 T HN 0.354 nan 8.240 nan 0.000 0.492 109 V N 0.055 119.930 119.914 -0.065 0.000 2.994 109 V HA 0.725 4.845 4.120 -0.000 0.000 0.318 109 V C -0.144 175.797 176.094 -0.255 0.000 1.085 109 V CA -1.076 61.040 62.300 -0.307 0.000 0.998 109 V CB 1.424 32.902 31.823 -0.574 0.000 1.063 109 V HN 0.931 nan 8.190 nan 0.000 0.447 110 K N 3.442 123.662 120.400 -0.299 0.000 2.349 110 K HA 0.377 4.696 4.320 -0.000 0.000 0.288 110 K C -2.297 174.075 176.600 -0.382 0.000 1.058 110 K CA -1.638 54.411 56.287 -0.396 0.000 0.953 110 K CB 0.784 33.004 32.500 -0.466 0.000 0.997 110 K HN 0.694 nan 8.250 nan 0.000 0.477 111 P HA 0.046 nan 4.420 nan 0.000 0.272 111 P C -0.153 176.969 177.300 -0.298 0.000 1.223 111 P CA -0.315 62.587 63.100 -0.330 0.000 0.784 111 P CB 0.969 32.495 31.700 -0.290 0.000 0.923 112 G N 0.810 109.429 108.800 -0.302 0.000 2.557 112 G HA2 0.402 4.362 3.960 -0.000 0.000 0.292 112 G HA3 0.402 4.362 3.960 -0.000 0.000 0.292 112 G C -0.547 174.245 174.900 -0.180 0.000 1.237 112 G CA -0.654 44.312 45.100 -0.223 0.000 0.978 112 G HN 0.362 nan 8.290 nan 0.000 0.498 113 V N 0.188 120.037 119.914 -0.109 0.000 2.530 113 V HA 0.391 4.511 4.120 -0.000 0.000 0.282 113 V C 0.497 176.568 176.094 -0.039 0.000 1.048 113 V CA -0.333 61.941 62.300 -0.045 0.000 0.997 113 V CB 0.771 32.587 31.823 -0.012 0.000 0.987 113 V HN 0.670 nan 8.190 nan 0.000 0.477 114 V N 2.075 121.998 119.914 0.015 0.000 2.680 114 V HA 0.693 4.813 4.120 -0.000 0.000 0.309 114 V C -0.395 175.755 176.094 0.094 0.000 1.052 114 V CA -1.120 61.215 62.300 0.057 0.000 0.908 114 V CB 1.999 33.892 31.823 0.117 0.000 1.001 114 V HN 0.697 nan 8.190 nan 0.000 0.431 115 N N 3.358 122.101 118.700 0.073 0.000 2.524 115 N HA 0.363 5.103 4.740 -0.000 0.000 0.283 115 N C -0.000 175.543 175.510 0.056 0.000 1.142 115 N CA -0.362 52.721 53.050 0.056 0.000 0.984 115 N CB 0.819 39.328 38.487 0.036 0.000 1.155 115 N HN 1.030 nan 8.380 nan 0.000 0.467 116 N N -0.021 118.699 118.700 0.033 0.000 2.374 116 N HA 0.208 4.947 4.740 -0.000 0.000 0.284 116 N C 0.726 176.239 175.510 0.004 0.000 1.280 116 N CA -0.255 52.801 53.050 0.010 0.000 0.963 116 N CB -0.202 38.278 38.487 -0.013 0.000 1.141 116 N HN 0.398 nan 8.380 nan 0.000 0.565 117 A N -0.657 122.157 122.820 -0.010 0.000 1.933 117 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 117 A C 2.086 179.668 177.584 -0.003 0.000 1.175 117 A CA 2.202 54.234 52.037 -0.008 0.000 0.628 117 A CB -1.402 17.589 19.000 -0.016 0.000 0.814 117 A HN 0.875 nan 8.150 nan 0.000 0.444 118 A N -2.232 120.585 122.820 -0.004 0.000 2.167 118 A HA 0.391 4.711 4.320 -0.000 0.000 0.214 118 A C 1.877 179.463 177.584 0.003 0.000 1.151 118 A CA 1.347 53.383 52.037 -0.002 0.000 0.735 118 A CB -0.731 18.267 19.000 -0.004 0.000 0.802 118 A HN 1.871 nan 8.150 nan 0.000 0.467 119 G N -2.015 106.789 108.800 0.006 0.000 2.176 119 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.232 119 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.232 119 G C 0.151 175.057 174.900 0.011 0.000 0.986 119 G CA 0.012 45.118 45.100 0.010 0.000 0.643 119 G HN 0.788 nan 8.290 nan 0.000 0.522 120 V N 2.081 122.000 119.914 0.009 0.000 2.488 120 V HA 0.411 4.531 4.120 -0.000 0.000 0.277 120 V C -1.596 174.510 176.094 0.020 0.000 1.046 120 V CA -1.301 61.005 62.300 0.011 0.000 0.986 120 V CB 1.307 33.132 31.823 0.004 0.000 0.989 120 V HN 0.109 nan 8.190 nan 0.000 0.475 121 P HA 0.250 nan 4.420 nan 0.000 0.271 121 P C -0.320 177.014 177.300 0.056 0.000 1.220 121 P CA 0.089 63.213 63.100 0.040 0.000 0.768 121 P CB 0.465 32.184 31.700 0.031 0.000 0.848 122 M N 2.181 121.835 119.600 0.091 0.000 2.409 122 M HA 0.516 4.995 4.480 -0.000 0.000 0.329 122 M C 0.591 177.011 176.300 0.201 0.000 1.180 122 M CA -0.795 54.584 55.300 0.131 0.000 1.053 122 M CB 1.472 34.154 32.600 0.137 0.000 1.586 122 M HN 0.293 nan 8.290 nan 0.000 0.461 123 A N 2.720 125.701 122.820 0.269 0.000 2.406 123 A HA 0.424 4.743 4.320 -0.000 0.000 0.243 123 A C -2.424 175.390 177.584 0.384 0.000 1.082 123 A CA -1.172 51.052 52.037 0.313 0.000 0.786 123 A CB -0.757 18.460 19.000 0.362 0.000 1.029 123 A HN 0.450 nan 8.150 nan 0.000 0.495 124 P HA 0.126 nan 4.420 nan 0.000 0.262 124 P C -0.666 176.746 177.300 0.186 0.000 1.199 124 P CA 0.968 64.161 63.100 0.154 0.000 0.763 124 P CB 0.163 31.913 31.700 0.082 0.000 0.790 125 H N 2.495 121.503 119.070 -0.103 0.000 2.980 125 H HA 0.577 5.133 4.556 -0.000 0.000 0.367 125 H C -1.290 173.896 175.328 -0.235 0.000 1.206 125 H CA -1.175 54.635 56.048 -0.397 0.000 1.126 125 H CB 1.177 30.484 29.762 -0.757 0.000 1.838 125 H HN 0.157 nan 8.280 nan 0.000 0.552 126 I N 2.402 122.824 120.570 -0.247 0.000 2.418 126 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 126 I C -0.460 175.642 176.117 -0.023 0.000 1.008 126 I CA -0.807 60.411 61.300 -0.136 0.000 1.104 126 I CB 1.543 39.455 38.000 -0.146 0.000 1.264 126 I HN 0.403 nan 8.210 nan 0.000 0.438 127 N N 7.823 126.609 118.700 0.144 0.000 2.458 127 N HA 0.458 5.198 4.740 -0.000 0.000 0.270 127 N C -0.657 174.992 175.510 0.233 0.000 1.102 127 N CA 0.037 53.239 53.050 0.254 0.000 0.967 127 N CB 1.868 40.578 38.487 0.372 0.000 1.078 127 N HN 0.450 nan 8.380 nan 0.000 0.471 128 I N 0.775 121.481 120.570 0.228 0.000 2.569 128 I HA 0.210 4.380 4.170 -0.000 0.000 0.296 128 I C -0.041 176.211 176.117 0.226 0.000 1.028 128 I CA -0.573 60.819 61.300 0.154 0.000 1.082 128 I CB 1.838 39.877 38.000 0.064 0.000 1.264 128 I HN 0.223 nan 8.210 nan 0.000 0.429 129 S N 5.758 121.536 115.700 0.131 0.000 2.552 129 S HA 0.519 4.988 4.470 -0.000 0.000 0.314 129 S C -0.852 173.653 174.600 -0.160 0.000 1.099 129 S CA -0.423 57.788 58.200 0.018 0.000 1.070 129 S CB 1.407 64.694 63.200 0.144 0.000 0.998 129 S HN 0.364 nan 8.310 nan 0.000 0.474 130 L N 4.842 125.878 121.223 -0.312 0.000 2.282 130 L HA 0.733 5.073 4.340 -0.000 0.000 0.288 130 L C -1.718 174.914 176.870 -0.398 0.000 1.033 130 L CA -0.090 54.602 54.840 -0.246 0.000 0.807 130 L CB 0.081 42.048 42.059 -0.153 0.000 1.209 130 L HN 0.486 nan 8.230 nan 0.000 0.423 131 F N 4.348 124.314 119.950 0.025 0.000 2.546 131 F HA 0.924 5.451 4.527 -0.001 0.000 0.320 131 F C 0.311 176.151 175.800 0.068 0.000 1.076 131 F CA -0.092 57.957 58.000 0.081 0.000 0.928 131 F CB 2.026 41.156 39.000 0.216 0.000 1.189 131 F HN 0.736 nan 8.300 nan 0.000 0.465 132 A N 1.718 124.654 122.820 0.194 0.000 2.490 132 A HA 0.626 4.946 4.320 -0.000 0.000 0.292 132 A C -1.296 176.304 177.584 0.027 0.000 1.047 132 A CA -1.252 50.836 52.037 0.085 0.000 0.632 132 A CB 1.186 20.214 19.000 0.048 0.000 1.323 132 A HN 0.855 nan 8.150 nan 0.000 0.448 133 R N 0.179 120.669 120.500 -0.016 0.000 2.543 133 R HA 0.519 4.859 4.340 -0.000 0.000 0.277 133 R C 0.893 177.179 176.300 -0.023 0.000 1.074 133 R CA 0.637 56.715 56.100 -0.037 0.000 1.076 133 R CB 0.490 30.748 30.300 -0.071 0.000 0.993 133 R HN 2.537 nan 8.270 nan 0.000 0.459 134 G N 2.496 111.281 108.800 -0.025 0.000 2.199 134 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 134 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 134 G C 0.089 174.967 174.900 -0.035 0.000 0.982 134 G CA 0.152 45.237 45.100 -0.024 0.000 0.632 134 G HN 0.595 nan 8.290 nan 0.000 0.529 135 I N 1.963 122.511 120.570 -0.037 0.000 2.337 135 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 135 I C 1.035 177.127 176.117 -0.042 0.000 1.041 135 I CA -0.948 60.312 61.300 -0.067 0.000 1.199 135 I CB 1.032 38.977 38.000 -0.092 0.000 1.370 135 I HN -0.048 nan 8.210 nan 0.000 0.470 136 N N 5.043 123.712 118.700 -0.052 0.000 2.084 136 N HA -0.020 4.720 4.740 -0.000 0.000 0.190 136 N C 0.422 175.918 175.510 -0.023 0.000 1.030 136 N CA 1.426 54.457 53.050 -0.031 0.000 0.849 136 N CB 0.527 38.991 38.487 -0.038 0.000 1.012 136 N HN 0.513 nan 8.380 nan 0.000 0.423 137 I N 1.745 122.266 120.570 -0.081 0.000 2.498 137 I HA 0.086 4.256 4.170 -0.000 0.000 0.290 137 I C -0.221 175.746 176.117 -0.250 0.000 1.032 137 I CA -0.919 60.314 61.300 -0.113 0.000 1.073 137 I CB 1.372 39.272 38.000 -0.167 0.000 1.251 137 I HN 0.169 nan 8.210 nan 0.000 0.426 138 H N 6.750 125.596 119.070 -0.375 0.000 3.016 138 H HA 0.136 4.691 4.556 -0.000 0.000 0.345 138 H C -1.277 173.639 175.328 -0.687 0.000 1.066 138 H CA -0.162 55.468 56.048 -0.697 0.000 1.390 138 H CB 0.311 29.286 29.762 -1.311 0.000 1.344 138 H HN 0.479 nan 8.280 nan 0.000 0.605 139 L N 3.518 124.366 121.223 -0.626 0.000 2.289 139 L HA 0.221 4.561 4.340 -0.000 0.000 0.285 139 L C 0.438 177.084 176.870 -0.373 0.000 1.049 139 L CA -0.570 53.899 54.840 -0.619 0.000 0.804 139 L CB 0.830 42.301 42.059 -0.980 0.000 1.195 139 L HN 0.558 nan 8.230 nan 0.000 0.428 140 H N 1.483 120.535 119.070 -0.030 0.000 2.467 140 H HA 0.496 5.052 4.556 -0.001 0.000 0.326 140 H C -0.341 175.235 175.328 0.414 0.000 1.094 140 H CA -0.111 56.065 56.048 0.213 0.000 1.253 140 H CB 2.250 32.126 29.762 0.190 0.000 1.439 140 H HN 0.536 nan 8.280 nan 0.000 0.479 141 T N 2.203 117.096 114.554 0.566 0.000 2.731 141 T HA 0.522 4.872 4.350 -0.000 0.000 0.300 141 T C -0.941 174.037 174.700 0.464 0.000 1.283 141 T CA -0.752 61.614 62.100 0.444 0.000 1.005 141 T CB 1.855 70.916 68.868 0.323 0.000 1.420 141 T HN 0.612 nan 8.240 nan 0.000 0.503 142 R N 0.888 121.622 120.500 0.391 0.000 2.744 142 R HA 0.650 4.989 4.340 -0.000 0.000 0.279 142 R C -1.343 174.864 176.300 -0.155 0.000 0.977 142 R CA -0.820 55.381 56.100 0.167 0.000 0.906 142 R CB 2.079 32.526 30.300 0.243 0.000 1.197 142 R HN 0.527 nan 8.270 nan 0.000 0.463 143 L N 3.184 124.086 121.223 -0.535 0.000 2.287 143 L HA 0.492 4.832 4.340 -0.000 0.000 0.287 143 L C -1.481 174.832 176.870 -0.929 0.000 1.022 143 L CA -0.476 53.759 54.840 -1.009 0.000 0.814 143 L CB 0.561 41.962 42.059 -1.095 0.000 1.217 143 L HN 0.579 nan 8.230 nan 0.000 0.420 144 Y N 3.525 123.448 120.300 -0.629 0.000 2.567 144 Y HA 0.547 5.097 4.550 -0.000 0.000 0.333 144 Y C -0.601 174.886 175.900 -0.689 0.000 1.106 144 Y CA -0.342 57.455 58.100 -0.505 0.000 1.157 144 Y CB 1.781 40.151 38.460 -0.150 0.000 1.277 144 Y HN 0.361 nan 8.280 nan 0.000 0.490 145 F N 0.663 120.641 119.950 0.046 0.000 2.469 145 F HA 0.220 4.747 4.527 -0.000 0.000 0.332 145 F C 0.848 176.707 175.800 0.098 0.000 1.103 145 F CA -1.103 56.867 58.000 -0.050 0.000 0.979 145 F CB 1.107 39.947 39.000 -0.268 0.000 1.137 145 F HN 0.543 nan 8.300 nan 0.000 0.463 146 D N -0.161 120.443 120.400 0.341 0.000 2.348 146 D HA -0.163 4.477 4.640 -0.000 0.000 0.216 146 D C 0.862 177.290 176.300 0.214 0.000 0.970 146 D CA 0.863 55.010 54.000 0.243 0.000 0.889 146 D CB -0.454 40.471 40.800 0.209 0.000 0.912 146 D HN 0.585 nan 8.370 nan 0.000 0.524 147 D N 0.086 120.646 120.400 0.267 0.000 2.328 147 D HA -0.060 4.579 4.640 -0.000 0.000 0.221 147 D C 0.400 176.779 176.300 0.131 0.000 1.072 147 D CA 0.042 54.149 54.000 0.178 0.000 0.850 147 D CB -0.121 40.788 40.800 0.183 0.000 0.922 147 D HN 0.109 nan 8.370 nan 0.000 0.516 148 E N 0.325 120.618 120.200 0.154 0.000 2.736 148 E HA 0.299 4.649 4.350 -0.000 0.000 0.208 148 E C 1.203 177.865 176.600 0.102 0.000 0.996 148 E CA -0.272 56.201 56.400 0.121 0.000 1.104 148 E CB 1.009 30.808 29.700 0.165 0.000 1.111 148 E HN 0.278 nan 8.360 nan 0.000 0.455 149 A N 0.767 123.637 122.820 0.083 0.000 1.958 149 A HA -0.295 4.025 4.320 -0.000 0.000 0.221 149 A C 2.104 179.708 177.584 0.034 0.000 1.178 149 A CA 1.555 53.624 52.037 0.054 0.000 0.642 149 A CB -0.220 18.808 19.000 0.047 0.000 0.816 149 A HN 0.254 nan 8.150 nan 0.000 0.453 150 Q N -1.201 118.619 119.800 0.034 0.000 2.079 150 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 150 Q C 2.386 178.400 176.000 0.023 0.000 0.974 150 Q CA 1.305 57.122 55.803 0.023 0.000 0.840 150 Q CB -0.290 28.460 28.738 0.021 0.000 0.898 150 Q HN 0.710 nan 8.270 nan 0.000 0.430 151 A N 0.874 123.718 122.820 0.039 0.000 2.016 151 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 151 A C 1.618 179.226 177.584 0.041 0.000 1.162 151 A CA 0.906 52.972 52.037 0.048 0.000 0.662 151 A CB -0.178 18.867 19.000 0.074 0.000 0.812 151 A HN 0.245 nan 8.150 nan 0.000 0.450 152 N N 0.817 119.534 118.700 0.028 0.000 2.244 152 N HA -0.053 4.687 4.740 -0.000 0.000 0.183 152 N C 1.657 177.115 175.510 -0.087 0.000 1.016 152 N CA 1.428 54.447 53.050 -0.053 0.000 0.866 152 N CB -0.427 38.029 38.487 -0.053 0.000 0.980 152 N HN 0.454 nan 8.380 nan 0.000 0.430 153 A N 0.266 123.062 122.820 -0.040 0.000 2.119 153 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 153 A C 1.858 179.424 177.584 -0.031 0.000 1.152 153 A CA 0.920 52.934 52.037 -0.038 0.000 0.708 153 A CB 0.099 19.087 19.000 -0.019 0.000 0.805 153 A HN 0.004 nan 8.150 nan 0.000 0.460 154 K N -1.025 119.363 120.400 -0.020 0.000 2.354 154 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 154 K C 0.369 176.963 176.600 -0.011 0.000 1.038 154 K CA -0.011 56.270 56.287 -0.010 0.000 1.052 154 K CB -0.558 31.944 32.500 0.003 0.000 0.861 154 K HN 0.429 nan 8.250 nan 0.000 0.535 155 C N 4.942 124.229 119.300 -0.022 0.000 2.638 155 C HA 0.092 4.552 4.460 -0.000 0.000 0.410 155 C C -0.713 174.256 174.990 -0.034 0.000 1.404 155 C CA -1.464 57.544 59.018 -0.016 0.000 1.651 155 C CB 0.295 28.013 27.740 -0.036 0.000 2.495 155 C HN 0.277 nan 8.230 nan 0.000 0.606 156 P HA -0.062 nan 4.420 nan 0.000 0.226 156 P C 1.318 178.591 177.300 -0.045 0.000 1.153 156 P CA 1.214 64.296 63.100 -0.030 0.000 0.777 156 P CB 0.148 31.834 31.700 -0.023 0.000 0.794 157 V N -0.216 119.661 119.914 -0.062 0.000 2.500 157 V HA -0.095 4.025 4.120 -0.000 0.000 0.243 157 V C 2.494 178.567 176.094 -0.035 0.000 1.039 157 V CA 0.901 63.145 62.300 -0.094 0.000 1.053 157 V CB -0.971 30.745 31.823 -0.178 0.000 0.695 157 V HN 0.011 nan 8.190 nan 0.000 0.463 158 L N 0.519 121.704 121.223 -0.064 0.000 2.217 158 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 158 L C 1.894 178.731 176.870 -0.055 0.000 1.107 158 L CA 1.670 56.446 54.840 -0.107 0.000 0.783 158 L CB -0.825 41.007 42.059 -0.378 0.000 0.919 158 L HN 0.305 nan 8.230 nan 0.000 0.442 159 N N -0.876 117.796 118.700 -0.047 0.000 2.461 159 N HA 0.014 4.754 4.740 -0.000 0.000 0.188 159 N C 1.511 177.019 175.510 -0.002 0.000 1.134 159 N CA 0.372 53.406 53.050 -0.027 0.000 0.878 159 N CB 0.236 38.707 38.487 -0.028 0.000 0.972 159 N HN 0.400 nan 8.380 nan 0.000 0.456 160 L N 0.474 121.706 121.223 0.015 0.000 2.446 160 L HA 0.193 4.533 4.340 -0.000 0.000 0.219 160 L C 0.480 177.387 176.870 0.061 0.000 1.116 160 L CA 0.252 55.114 54.840 0.035 0.000 0.844 160 L CB 0.153 42.234 42.059 0.037 0.000 0.970 160 L HN -0.002 nan 8.230 nan 0.000 0.457 161 I N 0.231 120.842 120.570 0.069 0.000 2.363 161 I HA -0.019 4.151 4.170 -0.000 0.000 0.292 161 I C 1.277 177.409 176.117 0.026 0.000 1.075 161 I CA -0.027 61.310 61.300 0.063 0.000 1.333 161 I CB 0.881 38.917 38.000 0.061 0.000 1.415 161 I HN 0.149 nan 8.210 nan 0.000 0.502 162 E N 4.112 124.326 120.200 0.023 0.000 2.065 162 E HA -0.212 4.138 4.350 -0.000 0.000 0.201 162 E C 0.298 176.898 176.600 0.001 0.000 1.016 162 E CA 1.233 57.639 56.400 0.011 0.000 0.818 162 E CB 0.092 29.799 29.700 0.011 0.000 0.749 162 E HN 0.577 nan 8.360 nan 0.000 0.453 163 Q N 0.003 119.801 119.800 -0.003 0.000 2.296 163 Q HA 0.118 4.457 4.340 -0.000 0.000 0.257 163 Q C -1.963 174.028 176.000 -0.015 0.000 0.942 163 Q CA -1.706 54.091 55.803 -0.010 0.000 0.939 163 Q CB 1.155 29.886 28.738 -0.012 0.000 1.198 163 Q HN 0.027 nan 8.270 nan 0.000 0.429 164 P HA -0.190 nan 4.420 nan 0.000 0.218 164 P C 0.768 178.055 177.300 -0.022 0.000 1.146 164 P CA 1.338 64.426 63.100 -0.020 0.000 0.813 164 P CB 0.504 32.193 31.700 -0.017 0.000 0.778 165 Q N -1.085 118.702 119.800 -0.022 0.000 2.167 165 Q HA -0.053 4.286 4.340 -0.000 0.000 0.202 165 Q C 2.086 178.067 176.000 -0.032 0.000 0.970 165 Q CA 1.162 56.950 55.803 -0.025 0.000 0.855 165 Q CB -0.386 28.337 28.738 -0.024 0.000 0.911 165 Q HN 0.266 nan 8.270 nan 0.000 0.438 166 R N -0.049 120.429 120.500 -0.036 0.000 2.193 166 R HA 0.091 4.431 4.340 -0.000 0.000 0.213 166 R C 1.891 178.161 176.300 -0.049 0.000 1.055 166 R CA 0.468 56.537 56.100 -0.052 0.000 0.995 166 R CB 0.070 30.337 30.300 -0.055 0.000 0.893 166 R HN 0.203 nan 8.270 nan 0.000 0.459 167 R N 0.789 121.268 120.500 -0.035 0.000 2.148 167 R HA -0.079 4.261 4.340 -0.000 0.000 0.223 167 R C 1.662 177.949 176.300 -0.021 0.000 1.088 167 R CA 0.960 57.038 56.100 -0.036 0.000 0.985 167 R CB -0.012 30.256 30.300 -0.053 0.000 0.880 167 R HN 0.324 nan 8.270 nan 0.000 0.451 168 E N 0.020 120.212 120.200 -0.013 0.000 2.268 168 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 168 E C 1.837 178.459 176.600 0.037 0.000 0.995 168 E CA 1.593 58.000 56.400 0.011 0.000 0.836 168 E CB 0.007 29.708 29.700 0.001 0.000 0.763 168 E HN 0.434 nan 8.360 nan 0.000 0.491 169 T N -0.867 113.692 114.554 0.010 0.000 2.962 169 T HA -0.058 4.291 4.350 -0.000 0.000 0.270 169 T C 1.733 176.514 174.700 0.134 0.000 1.088 169 T CA 0.597 62.697 62.100 -0.000 0.000 1.127 169 T CB -0.115 68.696 68.868 -0.095 0.000 0.883 169 T HN 0.096 nan 8.240 nan 0.000 0.493 170 L N 0.092 121.429 121.223 0.191 0.000 2.592 170 L HA 0.433 4.773 4.340 -0.000 0.000 0.227 170 L C 0.436 177.521 176.870 0.357 0.000 1.127 170 L CA 0.003 55.066 54.840 0.372 0.000 0.884 170 L CB -0.141 42.097 42.059 0.300 0.000 1.065 170 L HN 0.285 nan 8.230 nan 0.000 0.457 171 I N 0.750 121.480 120.570 0.267 0.000 2.315 171 I HA 0.286 4.455 4.170 -0.000 0.000 0.291 171 I C 0.524 176.789 176.117 0.247 0.000 1.006 171 I CA -0.347 61.067 61.300 0.190 0.000 1.265 171 I CB 1.430 39.504 38.000 0.123 0.000 1.387 171 I HN -0.068 nan 8.210 nan 0.000 0.475 172 A N 5.322 128.240 122.820 0.164 0.000 2.366 172 A HA 0.630 4.949 4.320 -0.000 0.000 0.272 172 A C 0.330 178.099 177.584 0.308 0.000 1.135 172 A CA -0.556 51.637 52.037 0.261 0.000 0.804 172 A CB 0.313 19.368 19.000 0.092 0.000 1.064 172 A HN 0.740 nan 8.150 nan 0.000 0.499 173 K N 2.584 123.149 120.400 0.275 0.000 2.276 173 K HA 0.402 4.722 4.320 -0.000 0.000 0.283 173 K C 0.211 176.933 176.600 0.204 0.000 1.044 173 K CA -0.428 55.989 56.287 0.216 0.000 0.944 173 K CB 0.332 32.907 32.500 0.124 0.000 1.012 173 K HN 0.888 nan 8.250 nan 0.000 0.472 174 R N 1.266 121.843 120.500 0.129 0.000 2.389 174 R HA 0.441 4.781 4.340 -0.000 0.000 0.295 174 R C -0.018 176.206 176.300 -0.126 0.000 1.075 174 R CA 0.325 56.332 56.100 -0.156 0.000 1.005 174 R CB -0.175 30.005 30.300 -0.199 0.000 0.987 174 R HN 1.001 nan 8.270 nan 0.000 0.452 175 C N 0.565 119.755 119.300 -0.183 0.000 3.335 175 C HA 0.624 5.084 4.460 -0.000 0.000 0.356 175 C C -1.150 173.762 174.990 -0.129 0.000 1.570 175 C CA -1.009 57.942 59.018 -0.111 0.000 1.271 175 C CB 1.762 29.465 27.740 -0.061 0.000 1.873 175 C HN 0.815 nan 8.230 nan 0.000 0.439 176 E N 0.286 120.437 120.200 -0.081 0.000 2.241 176 E HA 0.593 4.943 4.350 -0.000 0.000 0.263 176 E C -1.560 175.014 176.600 -0.042 0.000 0.882 176 E CA -0.379 55.981 56.400 -0.067 0.000 0.769 176 E CB 2.280 31.947 29.700 -0.056 0.000 1.185 176 E HN 0.549 nan 8.360 nan 0.000 0.415 177 V N 3.998 123.892 119.914 -0.034 0.000 2.350 177 V HA 0.148 4.268 4.120 -0.000 0.000 0.285 177 V C -0.064 176.028 176.094 -0.003 0.000 1.014 177 V CA -0.636 61.653 62.300 -0.019 0.000 0.831 177 V CB 1.299 33.109 31.823 -0.021 0.000 1.000 177 V HN 0.839 nan 8.190 nan 0.000 0.433 178 D N 4.432 124.832 120.400 -0.000 0.000 2.772 178 D HA -0.212 4.428 4.640 -0.000 0.000 0.233 178 D C 1.329 177.632 176.300 0.005 0.000 1.143 178 D CA 1.463 55.467 54.000 0.007 0.000 0.700 178 D CB -0.991 39.821 40.800 0.019 0.000 1.076 178 D HN 1.335 nan 8.370 nan 0.000 0.430 179 G N -0.188 108.610 108.800 -0.004 0.000 2.304 179 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.252 179 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.252 179 G C 0.437 175.332 174.900 -0.007 0.000 1.014 179 G CA 1.001 46.096 45.100 -0.007 0.000 0.619 179 G HN 0.611 nan 8.290 nan 0.000 0.525 180 K N 2.061 122.462 120.400 0.002 0.000 2.270 180 K HA 0.559 4.878 4.320 -0.000 0.000 0.276 180 K C 0.411 177.004 176.600 -0.012 0.000 1.023 180 K CA 0.280 56.574 56.287 0.012 0.000 0.955 180 K CB 0.487 33.012 32.500 0.042 0.000 0.975 180 K HN 0.072 nan 8.250 nan 0.000 0.471 181 T N 3.124 117.669 114.554 -0.015 0.000 2.817 181 T HA 0.426 4.776 4.350 -0.000 0.000 0.295 181 T C -0.391 174.267 174.700 -0.071 0.000 0.958 181 T CA 0.024 62.080 62.100 -0.073 0.000 1.157 181 T CB 0.558 69.391 68.868 -0.059 0.000 0.898 181 T HN 0.644 nan 8.240 nan 0.000 0.536 182 A N 3.558 126.280 122.820 -0.163 0.000 2.423 182 A HA 0.811 5.130 4.320 -0.000 0.000 0.304 182 A C -1.653 175.795 177.584 -0.226 0.000 1.104 182 A CA -0.845 51.134 52.037 -0.096 0.000 0.757 182 A CB 1.305 20.271 19.000 -0.057 0.000 1.313 182 A HN 0.778 nan 8.150 nan 0.000 0.423 183 Y N 0.011 120.349 120.300 0.063 0.000 2.406 183 Y HA 0.577 5.127 4.550 -0.000 0.000 0.340 183 Y C 0.284 176.215 175.900 0.051 0.000 0.975 183 Y CA -0.406 57.757 58.100 0.103 0.000 1.056 183 Y CB 2.074 40.664 38.460 0.217 0.000 1.210 183 Y HN 0.776 nan 8.280 nan 0.000 0.448 184 R N 3.406 124.027 120.500 0.201 0.000 2.294 184 R HA 0.505 4.845 4.340 -0.000 0.000 0.319 184 R C -1.985 174.456 176.300 0.235 0.000 0.984 184 R CA -0.504 55.660 56.100 0.106 0.000 0.861 184 R CB 0.603 30.925 30.300 0.036 0.000 1.104 184 R HN 0.631 nan 8.270 nan 0.000 0.451 185 F N 4.626 124.581 119.950 0.009 0.000 2.610 185 F HA 0.344 4.871 4.527 -0.000 0.000 0.355 185 F C -1.256 174.646 175.800 0.170 0.000 1.140 185 F CA -1.025 57.046 58.000 0.118 0.000 1.037 185 F CB 1.114 40.244 39.000 0.217 0.000 1.287 185 F HN 0.495 nan 8.300 nan 0.000 0.457 186 D N 6.543 126.810 120.400 -0.222 0.000 2.177 186 D HA 0.409 5.049 4.640 -0.000 0.000 0.247 186 D C -0.100 175.978 176.300 -0.369 0.000 1.063 186 D CA 0.133 54.047 54.000 -0.145 0.000 0.867 186 D CB 2.338 43.174 40.800 0.059 0.000 1.168 186 D HN 0.420 nan 8.370 nan 0.000 0.445 187 I N 2.130 122.614 120.570 -0.144 0.000 2.354 187 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 187 I C 0.398 176.563 176.117 0.080 0.000 0.989 187 I CA -0.594 60.636 61.300 -0.116 0.000 1.188 187 I CB 1.201 39.220 38.000 0.031 0.000 1.342 187 I HN -0.041 nan 8.210 nan 0.000 0.457 188 R N 6.198 126.720 120.500 0.037 0.000 2.275 188 R HA 0.436 4.776 4.340 -0.000 0.000 0.326 188 R C 0.766 177.155 176.300 0.148 0.000 0.973 188 R CA -0.415 55.743 56.100 0.096 0.000 0.854 188 R CB 1.274 31.573 30.300 -0.002 0.000 1.156 188 R HN 0.674 nan 8.270 nan 0.000 0.487 189 I N 0.736 121.437 120.570 0.218 0.000 2.226 189 I HA -0.232 3.937 4.170 -0.000 0.000 0.245 189 I C 1.049 177.296 176.117 0.216 0.000 1.100 189 I CA 1.413 62.880 61.300 0.279 0.000 1.374 189 I CB 0.018 38.085 38.000 0.111 0.000 1.057 189 I HN 0.508 nan 8.210 nan 0.000 0.413 190 Q N -0.224 119.645 119.800 0.114 0.000 2.418 190 Q HA 0.484 4.824 4.340 -0.000 0.000 0.282 190 Q C -0.394 175.620 176.000 0.024 0.000 1.044 190 Q CA 0.077 55.919 55.803 0.066 0.000 0.813 190 Q CB 2.367 31.133 28.738 0.046 0.000 1.428 190 Q HN 0.304 nan 8.270 nan 0.000 0.402 191 G N 2.097 110.901 108.800 0.005 0.000 2.445 191 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.212 191 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.212 191 G C -0.944 173.935 174.900 -0.035 0.000 1.217 191 G CA -0.181 44.907 45.100 -0.020 0.000 1.002 191 G HN 0.690 nan 8.290 nan 0.000 0.574 192 E N 1.546 121.715 120.200 -0.052 0.000 2.351 192 E HA 0.410 4.760 4.350 -0.000 0.000 0.266 192 E C 1.189 177.743 176.600 -0.077 0.000 1.031 192 E CA 0.959 57.322 56.400 -0.062 0.000 0.911 192 E CB -0.256 29.403 29.700 -0.070 0.000 0.986 192 E HN 2.348 nan 8.360 nan 0.000 0.446 193 G N 4.195 112.951 108.800 -0.072 0.000 2.198 193 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 193 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 193 G C 0.053 174.894 174.900 -0.098 0.000 1.042 193 G CA 0.494 45.543 45.100 -0.085 0.000 0.791 193 G HN 0.678 nan 8.290 nan 0.000 0.502 194 E N 0.813 120.961 120.200 -0.088 0.000 2.480 194 E HA 0.282 4.631 4.350 -0.000 0.000 0.258 194 E C 0.714 177.189 176.600 -0.209 0.000 0.984 194 E CA 0.268 56.609 56.400 -0.099 0.000 0.930 194 E CB 0.263 29.933 29.700 -0.051 0.000 0.936 194 E HN 0.250 nan 8.360 nan 0.000 0.466 195 T N 3.440 117.793 114.554 -0.334 0.000 2.916 195 T HA 0.066 4.416 4.350 -0.000 0.000 0.303 195 T C -0.043 174.093 174.700 -0.939 0.000 1.025 195 T CA -0.633 61.118 62.100 -0.583 0.000 1.142 195 T CB 0.859 69.340 68.868 -0.646 0.000 0.947 195 T HN 0.255 nan 8.240 nan 0.000 0.544 196 V N 4.726 124.243 119.914 -0.662 0.000 2.529 196 V HA 0.163 4.282 4.120 -0.000 0.000 0.292 196 V C -0.209 175.330 176.094 -0.925 0.000 1.028 196 V CA 0.268 62.190 62.300 -0.631 0.000 1.074 196 V CB -0.639 30.916 31.823 -0.446 0.000 0.958 196 V HN 0.616 nan 8.190 nan 0.000 0.481 197 F N 4.841 124.583 119.950 -0.346 0.000 2.480 197 F HA 0.700 5.227 4.527 -0.000 0.000 0.329 197 F C -0.076 175.561 175.800 -0.272 0.000 1.091 197 F CA -0.955 56.861 58.000 -0.306 0.000 0.972 197 F CB 1.353 40.270 39.000 -0.138 0.000 1.150 197 F HN 0.254 nan 8.300 nan 0.000 0.467 198 F N 0.604 120.742 119.950 0.314 0.000 2.457 198 F HA 0.521 5.048 4.527 -0.001 0.000 0.330 198 F C -0.192 175.655 175.800 0.077 0.000 1.069 198 F CA -1.051 57.079 58.000 0.218 0.000 1.009 198 F CB 1.086 40.282 39.000 0.325 0.000 1.276 198 F HN 0.270 nan 8.300 nan 0.000 0.492 199 D N 0.275 120.835 120.400 0.266 0.000 2.964 199 D HA 0.541 5.181 4.640 -0.000 0.000 0.234 199 D C -1.321 174.996 176.300 0.029 0.000 1.223 199 D CA -0.229 53.750 54.000 -0.035 0.000 0.889 199 D CB 1.211 42.020 40.800 0.016 0.000 1.609 199 D HN 0.292 nan 8.370 nan 0.000 0.523 200 F N 0.000 119.938 119.950 -0.021 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.963 58.000 -0.062 0.000 1.383 200 F CB 0.000 38.927 39.000 -0.122 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574