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 1ieb_1_B DATA FIRST_RESID 1 DATA SEQUENCE RKGRPWFLEY CKSEcHFYNG TQRVRLLVRY FYNLEENLRF DSDVGEFRAV DATA SEQUENCE TELGRPDAEN WNSQPEFLEQ KRAEVDTVcR HNYEIFDNFL VPRRVEPTVT DATA SEQUENCE VYPTKTQPLE HHNLLVcSVS DFYPGNIEVR WFRNGKEEKT GIVSTGLVRN DATA SEQUENCE GDWTFQTLVM LETVPQSGEV YTcQVEHPSL TDPVTVEW 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.196 176.300 -0.174 0.000 0.893 1 R CA 0.000 56.007 56.100 -0.155 0.000 0.921 1 R CB 0.000 30.212 30.300 -0.146 0.000 0.687 2 K N 1.703 122.025 120.400 -0.129 0.000 2.127 2 K HA -0.378 3.942 4.320 0.000 0.000 0.222 2 K C 1.205 177.718 176.600 -0.144 0.000 1.034 2 K CA 2.982 59.193 56.287 -0.127 0.000 0.955 2 K CB -0.226 32.218 32.500 -0.094 0.000 0.786 2 K HN 0.928 nan 8.250 nan 0.000 0.465 3 G N 0.510 109.231 108.800 -0.132 0.000 5.426 3 G HA2 -0.436 3.524 3.960 0.000 0.000 0.297 3 G HA3 -0.436 3.524 3.960 0.000 0.000 0.297 3 G C 0.021 174.860 174.900 -0.102 0.000 1.422 3 G CA 0.577 45.599 45.100 -0.129 0.000 0.938 3 G HN 0.686 nan 8.290 nan 0.000 0.754 4 R N 2.534 123.066 120.500 0.053 0.000 2.448 4 R HA -0.012 4.328 4.340 0.000 0.000 0.272 4 R C -2.085 174.284 176.300 0.115 0.000 0.935 4 R CA 0.728 56.862 56.100 0.058 0.000 1.084 4 R CB -0.577 29.741 30.300 0.031 0.000 0.840 4 R HN 0.341 nan 8.270 nan 0.000 0.432 5 P HA 0.062 nan 4.420 nan 0.000 0.267 5 P C -1.031 176.203 177.300 -0.110 0.000 1.209 5 P CA 0.275 63.322 63.100 -0.088 0.000 0.763 5 P CB 0.240 31.919 31.700 -0.036 0.000 0.816 6 W N 2.870 123.784 121.300 -0.644 0.000 3.107 6 W HA 0.594 5.254 4.660 0.000 0.000 0.331 6 W C -2.427 173.548 176.519 -0.907 0.000 1.204 6 W CA -1.157 55.858 57.345 -0.551 0.000 1.184 6 W CB 0.463 29.757 29.460 -0.276 0.000 1.421 6 W HN 0.116 nan 8.180 nan 0.000 0.544 7 F N 3.271 123.303 119.950 0.137 0.000 2.579 7 F HA 0.486 5.013 4.527 0.000 0.000 0.325 7 F C -0.769 175.136 175.800 0.175 0.000 1.162 7 F CA -0.903 57.093 58.000 -0.006 0.000 0.946 7 F CB 1.853 40.921 39.000 0.113 0.000 1.211 7 F HN 0.185 nan 8.300 nan 0.000 0.447 8 L N 3.383 124.747 121.223 0.234 0.000 2.356 8 L HA 0.673 5.013 4.340 0.000 0.000 0.277 8 L C -0.757 176.365 176.870 0.421 0.000 0.996 8 L CA -0.548 54.497 54.840 0.341 0.000 0.822 8 L CB 1.659 43.973 42.059 0.425 0.000 1.256 8 L HN 0.585 nan 8.230 nan 0.000 0.413 9 E N 4.140 124.599 120.200 0.432 0.000 2.092 9 E HA 0.350 4.700 4.350 0.000 0.000 0.271 9 E C -2.091 174.773 176.600 0.440 0.000 0.919 9 E CA -0.268 56.417 56.400 0.474 0.000 0.760 9 E CB 0.707 30.622 29.700 0.357 0.000 1.106 9 E HN 0.467 nan 8.360 nan 0.000 0.408 10 Y N 4.346 124.833 120.300 0.311 0.000 2.425 10 Y HA 0.612 5.162 4.550 0.000 0.000 0.344 10 Y C -1.578 174.457 175.900 0.225 0.000 0.969 10 Y CA -2.048 56.164 58.100 0.188 0.000 1.052 10 Y CB 1.257 39.763 38.460 0.077 0.000 1.215 10 Y HN 0.738 nan 8.280 nan 0.000 0.451 11 C N 6.850 126.271 119.300 0.203 0.000 2.626 11 C HA 0.728 5.188 4.460 0.000 0.000 0.310 11 C C -1.569 173.296 174.990 -0.208 0.000 1.191 11 C CA -0.701 58.276 59.018 -0.069 0.000 1.517 11 C CB 0.879 28.560 27.740 -0.098 0.000 2.102 11 C HN 0.914 nan 8.230 nan 0.000 0.479 12 K N 3.713 123.991 120.400 -0.203 0.000 2.463 12 K HA 0.470 4.790 4.320 0.000 0.000 0.255 12 K C -1.002 175.559 176.600 -0.064 0.000 0.942 12 K CA -0.151 56.055 56.287 -0.134 0.000 0.814 12 K CB 2.046 34.453 32.500 -0.155 0.000 1.122 12 K HN 0.641 nan 8.250 nan 0.000 0.425 13 S N 2.788 118.460 115.700 -0.046 0.000 2.528 13 S HA 0.145 4.615 4.470 0.000 0.000 0.303 13 S C -0.660 173.929 174.600 -0.019 0.000 1.123 13 S CA -0.841 57.342 58.200 -0.028 0.000 1.138 13 S CB 0.499 63.678 63.200 -0.034 0.000 0.984 13 S HN 0.427 nan 8.310 nan 0.000 0.474 14 E N 1.488 121.680 120.200 -0.014 0.000 2.044 14 E HA 0.195 4.545 4.350 0.000 0.000 0.282 14 E C -0.782 175.690 176.600 -0.214 0.000 1.031 14 E CA -0.416 55.907 56.400 -0.129 0.000 0.824 14 E CB 0.560 30.232 29.700 -0.046 0.000 1.076 14 E HN 0.399 nan 8.360 nan 0.000 0.395 15 c N 4.566 123.002 118.600 -0.272 0.000 2.322 15 c HA 0.144 4.714 4.570 0.000 0.000 0.343 15 c C 0.253 173.884 174.090 -0.766 0.000 1.190 15 c CA -0.549 55.534 56.329 -0.410 0.000 1.704 15 c CB -1.129 41.239 42.510 -0.236 0.000 2.293 15 c HN 0.643 nan 8.230 nan 0.000 0.523 16 H N 3.389 122.113 119.070 -0.576 0.000 2.597 16 H HA 0.281 4.837 4.556 0.000 0.000 0.303 16 H C -0.772 174.136 175.328 -0.700 0.000 1.057 16 H CA -0.021 55.702 56.048 -0.542 0.000 1.261 16 H CB 0.625 30.154 29.762 -0.389 0.000 1.397 16 H HN 0.513 nan 8.280 nan 0.000 0.461 17 F N 2.421 122.275 119.950 -0.161 0.000 2.385 17 F HA 0.148 4.675 4.527 -0.000 0.000 0.360 17 F C 0.594 176.258 175.800 -0.227 0.000 1.122 17 F CA -0.684 57.216 58.000 -0.166 0.000 1.090 17 F CB 0.545 39.395 39.000 -0.249 0.000 1.150 17 F HN 0.510 nan 8.300 nan 0.000 0.472 18 Y N 0.681 121.048 120.300 0.112 0.000 2.314 18 Y HA -0.002 4.549 4.550 0.000 0.000 0.294 18 Y C 1.071 177.008 175.900 0.062 0.000 1.119 18 Y CA 0.586 58.729 58.100 0.072 0.000 1.179 18 Y CB 0.183 38.663 38.460 0.033 0.000 1.025 18 Y HN 0.504 nan 8.280 nan 0.000 0.541 19 N N -0.168 118.640 118.700 0.180 0.000 2.732 19 N HA 0.320 5.060 4.740 0.000 0.000 0.247 19 N C -0.003 175.514 175.510 0.012 0.000 1.305 19 N CA 0.583 53.689 53.050 0.094 0.000 0.762 19 N CB 0.236 38.777 38.487 0.090 0.000 1.361 19 N HN 0.369 nan 8.380 nan 0.000 0.545 20 G N 1.581 110.326 108.800 -0.093 0.000 2.614 20 G HA2 -0.383 3.577 3.960 0.000 0.000 0.303 20 G HA3 -0.383 3.577 3.960 0.000 0.000 0.303 20 G C 0.784 175.377 174.900 -0.511 0.000 1.270 20 G CA 0.906 45.743 45.100 -0.439 0.000 0.988 20 G HN 0.968 nan 8.290 nan 0.000 0.551 21 T N -1.741 112.597 114.554 -0.359 0.000 3.144 21 T HA 0.317 4.667 4.350 0.000 0.000 0.249 21 T C 1.811 176.520 174.700 0.015 0.000 1.089 21 T CA 1.307 63.333 62.100 -0.125 0.000 0.989 21 T CB 0.532 69.368 68.868 -0.052 0.000 0.992 21 T HN 0.469 nan 8.240 nan 0.000 0.540 22 Q N 2.646 122.455 119.800 0.014 0.000 1.948 22 Q HA -0.026 4.314 4.340 0.000 0.000 0.205 22 Q C 1.222 177.258 176.000 0.060 0.000 0.992 22 Q CA 1.582 57.408 55.803 0.039 0.000 0.849 22 Q CB -0.102 28.658 28.738 0.038 0.000 0.918 22 Q HN 0.831 nan 8.270 nan 0.000 0.421 23 R N -0.601 119.954 120.500 0.092 0.000 2.439 23 R HA 0.636 4.976 4.340 0.000 0.000 0.310 23 R C -1.236 175.183 176.300 0.198 0.000 0.955 23 R CA -0.444 55.716 56.100 0.100 0.000 0.853 23 R CB 1.450 31.770 30.300 0.034 0.000 1.171 23 R HN -0.167 nan 8.270 nan 0.000 0.449 24 V N 2.848 122.850 119.914 0.146 0.000 2.769 24 V HA 0.607 4.727 4.120 0.000 0.000 0.312 24 V C -0.328 175.815 176.094 0.081 0.000 1.061 24 V CA -0.985 61.366 62.300 0.086 0.000 0.931 24 V CB 1.846 33.679 31.823 0.017 0.000 1.010 24 V HN 0.822 nan 8.190 nan 0.000 0.433 25 R N 2.910 123.457 120.500 0.079 0.000 2.476 25 R HA 0.650 4.990 4.340 0.000 0.000 0.305 25 R C -1.695 174.647 176.300 0.070 0.000 0.965 25 R CA -0.650 55.516 56.100 0.110 0.000 0.867 25 R CB 1.747 32.187 30.300 0.233 0.000 1.176 25 R HN 0.672 nan 8.270 nan 0.000 0.447 26 L N 4.810 126.072 121.223 0.064 0.000 2.357 26 L HA 0.572 4.913 4.340 0.000 0.000 0.273 26 L C -1.559 175.394 176.870 0.137 0.000 1.080 26 L CA -0.498 54.394 54.840 0.086 0.000 0.803 26 L CB 1.481 43.596 42.059 0.094 0.000 1.174 26 L HN 0.653 nan 8.230 nan 0.000 0.443 27 L N 5.526 126.845 121.223 0.161 0.000 2.680 27 L HA 0.462 4.802 4.340 0.000 0.000 0.260 27 L C -1.545 175.410 176.870 0.140 0.000 0.975 27 L CA -0.157 54.771 54.840 0.146 0.000 0.920 27 L CB 1.516 43.660 42.059 0.141 0.000 1.234 27 L HN 0.352 nan 8.230 nan 0.000 0.429 28 V N 5.270 125.281 119.914 0.161 0.000 2.407 28 V HA 0.584 4.704 4.120 0.000 0.000 0.278 28 V C 0.193 176.390 176.094 0.172 0.000 1.037 28 V CA -0.421 61.939 62.300 0.100 0.000 0.900 28 V CB 1.379 33.261 31.823 0.098 0.000 0.983 28 V HN 0.647 nan 8.190 nan 0.000 0.459 29 R N 4.279 124.843 120.500 0.106 0.000 2.371 29 R HA 0.479 4.819 4.340 0.000 0.000 0.312 29 R C -1.658 174.786 176.300 0.240 0.000 0.980 29 R CA -0.585 55.632 56.100 0.196 0.000 0.867 29 R CB 1.308 31.738 30.300 0.217 0.000 1.163 29 R HN 0.601 nan 8.270 nan 0.000 0.492 30 Y N 2.923 123.353 120.300 0.218 0.000 2.327 30 Y HA 0.332 4.882 4.550 0.000 0.000 0.336 30 Y C 0.209 176.235 175.900 0.211 0.000 1.035 30 Y CA -0.429 57.860 58.100 0.315 0.000 1.165 30 Y CB 0.464 39.133 38.460 0.348 0.000 1.181 30 Y HN 0.364 nan 8.280 nan 0.000 0.494 31 F N 1.257 121.370 119.950 0.272 0.000 2.629 31 F HA 0.602 5.130 4.527 0.000 0.000 0.386 31 F C -0.817 175.224 175.800 0.402 0.000 1.135 31 F CA -1.716 56.449 58.000 0.275 0.000 1.116 31 F CB 0.993 40.134 39.000 0.235 0.000 1.426 31 F HN 0.309 nan 8.300 nan 0.000 0.501 32 Y N 1.249 121.807 120.300 0.430 0.000 2.294 32 Y HA 0.210 4.760 4.550 0.000 0.000 0.316 32 Y C -0.177 175.861 175.900 0.230 0.000 1.265 32 Y CA -1.458 56.814 58.100 0.286 0.000 1.149 32 Y CB 0.055 38.621 38.460 0.178 0.000 1.293 32 Y HN 0.657 nan 8.280 nan 0.000 0.416 33 N N 2.192 120.638 118.700 -0.424 0.000 1.147 33 N HA -0.322 4.418 4.740 0.000 0.000 0.110 33 N C 0.565 176.140 175.510 0.108 0.000 0.748 33 N CA 2.139 54.911 53.050 -0.464 0.000 0.836 33 N CB -0.735 37.095 38.487 -1.096 0.000 1.055 33 N HN 0.792 nan 8.380 nan 0.000 0.639 34 L N 1.084 122.361 121.223 0.089 0.000 2.675 34 L HA 0.055 4.395 4.340 0.000 0.000 0.239 34 L C 0.548 177.553 176.870 0.224 0.000 1.151 34 L CA 0.471 55.460 54.840 0.248 0.000 0.905 34 L CB -0.932 41.263 42.059 0.225 0.000 1.057 34 L HN 0.462 nan 8.230 nan 0.000 0.435 35 E N -0.977 119.353 120.200 0.215 0.000 2.335 35 E HA 0.234 4.584 4.350 0.000 0.000 0.280 35 E C -0.983 175.650 176.600 0.055 0.000 0.918 35 E CA -0.843 55.650 56.400 0.155 0.000 0.765 35 E CB 1.262 31.012 29.700 0.083 0.000 1.218 35 E HN 0.052 nan 8.360 nan 0.000 0.425 36 E N 2.010 122.077 120.200 -0.221 0.000 2.366 36 E HA 0.012 4.362 4.350 0.000 0.000 0.266 36 E C -0.176 176.305 176.600 -0.199 0.000 1.015 36 E CA 0.336 56.366 56.400 -0.616 0.000 0.906 36 E CB 0.424 29.683 29.700 -0.735 0.000 0.979 36 E HN 0.652 nan 8.360 nan 0.000 0.443 37 N N 4.124 122.770 118.700 -0.090 0.000 2.143 37 N HA 0.173 4.913 4.740 0.000 0.000 0.222 37 N C -0.864 174.664 175.510 0.029 0.000 1.264 37 N CA -0.411 52.643 53.050 0.007 0.000 0.897 37 N CB 0.657 39.189 38.487 0.074 0.000 1.092 37 N HN 0.300 nan 8.380 nan 0.000 0.516 38 L N -0.037 121.227 121.223 0.068 0.000 2.672 38 L HA 0.590 4.930 4.340 0.000 0.000 0.256 38 L C -1.882 175.154 176.870 0.277 0.000 0.946 38 L CA -0.575 54.350 54.840 0.142 0.000 0.889 38 L CB 1.534 43.647 42.059 0.091 0.000 1.441 38 L HN 0.387 nan 8.230 nan 0.000 0.418 39 R N 2.566 123.243 120.500 0.295 0.000 2.752 39 R HA 0.744 5.084 4.340 0.000 0.000 0.271 39 R C -2.021 174.414 176.300 0.224 0.000 1.026 39 R CA -0.799 55.491 56.100 0.316 0.000 0.901 39 R CB 1.421 31.800 30.300 0.132 0.000 1.243 39 R HN 0.522 nan 8.270 nan 0.000 0.463 40 F N 1.967 121.894 119.950 -0.038 0.000 2.646 40 F HA 0.352 4.879 4.527 0.000 0.000 0.364 40 F C -1.257 174.419 175.800 -0.207 0.000 1.137 40 F CA -0.859 56.927 58.000 -0.357 0.000 1.085 40 F CB 1.333 39.864 39.000 -0.781 0.000 1.331 40 F HN 0.693 nan 8.300 nan 0.000 0.472 41 D N 2.899 122.970 120.400 -0.548 0.000 2.256 41 D HA 0.135 4.775 4.640 0.000 0.000 0.250 41 D C 1.124 177.120 176.300 -0.506 0.000 1.093 41 D CA 0.335 54.124 54.000 -0.351 0.000 0.882 41 D CB 2.146 42.801 40.800 -0.243 0.000 1.185 41 D HN 0.506 nan 8.370 nan 0.000 0.437 42 S N 2.881 118.470 115.700 -0.185 0.000 2.359 42 S HA -0.219 4.251 4.470 0.000 0.000 0.222 42 S C 1.182 175.682 174.600 -0.165 0.000 1.038 42 S CA 1.749 59.898 58.200 -0.085 0.000 1.051 42 S CB -0.266 62.939 63.200 0.009 0.000 0.944 42 S HN 0.600 nan 8.310 nan 0.000 0.433 43 D N 0.558 120.873 120.400 -0.142 0.000 2.158 43 D HA -0.093 4.547 4.640 0.000 0.000 0.197 43 D C 2.090 178.292 176.300 -0.163 0.000 0.995 43 D CA 1.316 55.237 54.000 -0.132 0.000 0.846 43 D CB -0.554 40.178 40.800 -0.113 0.000 0.941 43 D HN 0.385 nan 8.370 nan 0.000 0.456 44 V N -0.186 119.588 119.914 -0.234 0.000 2.446 44 V HA 0.063 4.183 4.120 0.000 0.000 0.244 44 V C 1.984 177.919 176.094 -0.266 0.000 1.039 44 V CA 1.455 63.616 62.300 -0.232 0.000 1.045 44 V CB -0.464 31.211 31.823 -0.247 0.000 0.681 44 V HN 0.431 nan 8.190 nan 0.000 0.459 45 G N 0.189 108.724 108.800 -0.441 0.000 2.157 45 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 45 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 45 G C -0.035 174.667 174.900 -0.329 0.000 0.979 45 G CA 0.422 45.307 45.100 -0.359 0.000 0.650 45 G HN 0.551 nan 8.290 nan 0.000 0.529 46 E N -1.623 118.287 120.200 -0.482 0.000 2.445 46 E HA 0.611 4.962 4.350 0.000 0.000 0.279 46 E C -0.862 175.584 176.600 -0.256 0.000 1.018 46 E CA -1.163 55.148 56.400 -0.148 0.000 0.816 46 E CB 1.019 30.725 29.700 0.009 0.000 1.356 46 E HN 0.008 nan 8.360 nan 0.000 0.462 47 F N 0.964 120.954 119.950 0.067 0.000 2.406 47 F HA 0.396 4.923 4.527 0.000 0.000 0.327 47 F C 0.678 176.492 175.800 0.023 0.000 1.153 47 F CA -0.046 58.028 58.000 0.123 0.000 1.218 47 F CB 0.591 39.741 39.000 0.251 0.000 1.215 47 F HN -0.014 nan 8.300 nan 0.000 0.570 48 R N 0.819 121.438 120.500 0.198 0.000 2.673 48 R HA 0.585 4.925 4.340 0.000 0.000 0.281 48 R C -1.097 175.259 176.300 0.093 0.000 0.991 48 R CA -1.275 54.879 56.100 0.091 0.000 0.896 48 R CB 1.694 32.002 30.300 0.012 0.000 1.201 48 R HN 0.677 nan 8.270 nan 0.000 0.457 49 A N 1.959 124.808 122.820 0.049 0.000 2.409 49 A HA 0.316 4.636 4.320 0.000 0.000 0.262 49 A C 0.918 178.512 177.584 0.016 0.000 1.113 49 A CA -0.336 51.717 52.037 0.025 0.000 0.790 49 A CB 0.528 19.528 19.000 -0.001 0.000 1.046 49 A HN 0.472 nan 8.150 nan 0.000 0.496 50 V N 2.030 121.951 119.914 0.013 0.000 2.949 50 V HA 0.077 4.197 4.120 0.000 0.000 0.245 50 V C 1.323 177.413 176.094 -0.007 0.000 1.086 50 V CA 2.007 64.304 62.300 -0.005 0.000 1.097 50 V CB -0.260 31.547 31.823 -0.026 0.000 0.762 50 V HN 1.104 nan 8.190 nan 0.000 0.470 51 T N -4.796 109.757 114.554 -0.002 0.000 2.812 51 T HA 0.341 4.691 4.350 0.000 0.000 0.294 51 T C 0.536 175.234 174.700 -0.003 0.000 1.159 51 T CA -0.533 61.568 62.100 0.002 0.000 1.008 51 T CB 2.015 70.890 68.868 0.012 0.000 1.289 51 T HN -0.114 nan 8.240 nan 0.000 0.514 52 E N 0.054 120.252 120.200 -0.004 0.000 2.118 52 E HA -0.060 4.290 4.350 0.000 0.000 0.195 52 E C 1.907 178.491 176.600 -0.027 0.000 0.992 52 E CA 0.860 57.251 56.400 -0.015 0.000 0.804 52 E CB -0.512 29.180 29.700 -0.013 0.000 0.741 52 E HN 0.570 nan 8.360 nan 0.000 0.458 53 L N 0.354 121.570 121.223 -0.012 0.000 2.129 53 L HA -0.122 4.218 4.340 0.000 0.000 0.212 53 L C 2.105 178.937 176.870 -0.063 0.000 1.087 53 L CA 1.930 56.754 54.840 -0.027 0.000 0.757 53 L CB -0.565 41.510 42.059 0.027 0.000 0.896 53 L HN 0.191 nan 8.230 nan 0.000 0.434 54 G N -2.075 106.698 108.800 -0.045 0.000 2.551 54 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 54 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 54 G C 1.708 176.537 174.900 -0.119 0.000 1.137 54 G CA 0.308 45.362 45.100 -0.078 0.000 0.798 54 G HN 0.274 nan 8.290 nan 0.000 0.536 55 R N 0.886 121.334 120.500 -0.087 0.000 2.096 55 R HA -0.106 4.234 4.340 0.000 0.000 0.240 55 R C -0.232 175.982 176.300 -0.144 0.000 1.139 55 R CA 1.739 57.785 56.100 -0.089 0.000 0.952 55 R CB -0.846 29.419 30.300 -0.060 0.000 0.854 55 R HN 0.247 nan 8.270 nan 0.000 0.436 56 P HA -0.173 nan 4.420 nan 0.000 0.217 56 P C 0.176 177.290 177.300 -0.310 0.000 1.148 56 P CA 1.622 64.602 63.100 -0.200 0.000 0.834 56 P CB -0.047 31.536 31.700 -0.196 0.000 0.783 57 D N -1.110 119.036 120.400 -0.423 0.000 2.149 57 D HA -0.015 4.625 4.640 0.000 0.000 0.206 57 D C 2.063 177.980 176.300 -0.637 0.000 0.967 57 D CA 1.202 54.739 54.000 -0.772 0.000 0.848 57 D CB -0.922 39.267 40.800 -1.017 0.000 0.998 57 D HN 0.023 nan 8.370 nan 0.000 0.474 58 A N 1.779 124.402 122.820 -0.328 0.000 1.927 58 A HA -0.264 4.056 4.320 0.000 0.000 0.220 58 A C 2.049 179.602 177.584 -0.051 0.000 1.185 58 A CA 1.758 53.747 52.037 -0.079 0.000 0.639 58 A CB -0.611 18.413 19.000 0.040 0.000 0.820 58 A HN 0.264 nan 8.150 nan 0.000 0.451 59 E N -0.775 119.366 120.200 -0.099 0.000 2.072 59 E HA -0.206 4.144 4.350 0.000 0.000 0.191 59 E C 2.011 178.578 176.600 -0.055 0.000 0.985 59 E CA 1.265 57.633 56.400 -0.054 0.000 0.801 59 E CB -0.315 29.345 29.700 -0.066 0.000 0.750 59 E HN 0.765 nan 8.360 nan 0.000 0.452 60 N N 0.305 118.916 118.700 -0.149 0.000 2.080 60 N HA -0.171 4.569 4.740 0.000 0.000 0.189 60 N C 1.569 177.095 175.510 0.027 0.000 1.036 60 N CA 1.292 54.270 53.050 -0.120 0.000 0.846 60 N CB -0.057 38.273 38.487 -0.262 0.000 1.015 60 N HN 0.143 nan 8.380 nan 0.000 0.423 61 W N 1.221 122.438 121.300 -0.138 0.000 2.338 61 W HA 0.004 4.664 4.660 0.000 0.000 0.304 61 W C 1.932 178.454 176.519 0.005 0.000 1.212 61 W CA 0.624 57.906 57.345 -0.104 0.000 1.264 61 W CB -1.377 27.659 29.460 -0.706 0.000 1.142 61 W HN 0.214 nan 8.180 nan 0.000 0.512 62 N N 0.027 118.866 118.700 0.232 0.000 2.289 62 N HA -0.149 4.592 4.740 0.000 0.000 0.184 62 N C 1.851 177.464 175.510 0.171 0.000 1.016 62 N CA 1.809 55.005 53.050 0.243 0.000 0.872 62 N CB -0.620 37.987 38.487 0.201 0.000 0.973 62 N HN 0.138 nan 8.380 nan 0.000 0.433 63 S N -0.547 115.235 115.700 0.137 0.000 2.527 63 S HA 0.029 4.499 4.470 0.000 0.000 0.222 63 S C 0.549 175.226 174.600 0.128 0.000 0.985 63 S CA -0.010 58.253 58.200 0.104 0.000 0.921 63 S CB -0.061 63.178 63.200 0.064 0.000 0.772 63 S HN 0.233 nan 8.310 nan 0.000 0.529 64 Q N 2.619 122.534 119.800 0.193 0.000 2.441 64 Q HA 0.257 4.597 4.340 0.000 0.000 0.234 64 Q C -1.762 174.365 176.000 0.212 0.000 1.078 64 Q CA -2.263 53.668 55.803 0.214 0.000 0.907 64 Q CB 1.071 29.999 28.738 0.318 0.000 1.269 64 Q HN 0.364 nan 8.270 nan 0.000 0.502 65 P HA -0.216 nan 4.420 nan 0.000 0.215 65 P C 0.530 177.908 177.300 0.130 0.000 1.153 65 P CA 1.325 64.498 63.100 0.122 0.000 0.853 65 P CB 0.453 32.206 31.700 0.088 0.000 0.788 66 E N -0.869 119.412 120.200 0.136 0.000 2.106 66 E HA -0.136 4.214 4.350 0.000 0.000 0.192 66 E C 1.930 178.650 176.600 0.200 0.000 0.984 66 E CA 0.706 57.183 56.400 0.129 0.000 0.806 66 E CB -1.001 28.758 29.700 0.099 0.000 0.750 66 E HN 0.267 nan 8.360 nan 0.000 0.458 67 F N 1.383 121.355 119.950 0.037 0.000 2.163 67 F HA -0.065 4.462 4.527 0.000 0.000 0.297 67 F C 2.015 177.835 175.800 0.033 0.000 1.094 67 F CA 0.459 58.464 58.000 0.008 0.000 1.290 67 F CB -0.506 38.496 39.000 0.002 0.000 1.017 67 F HN -0.047 nan 8.300 nan 0.000 0.483 68 L N 0.515 121.792 121.223 0.090 0.000 2.265 68 L HA -0.161 4.179 4.340 0.000 0.000 0.215 68 L C 2.149 179.034 176.870 0.025 0.000 1.117 68 L CA 1.605 56.456 54.840 0.019 0.000 0.782 68 L CB -0.980 41.157 42.059 0.130 0.000 0.914 68 L HN 0.089 nan 8.230 nan 0.000 0.441 69 E N -1.349 118.885 120.200 0.056 0.000 2.170 69 E HA -0.161 4.189 4.350 0.000 0.000 0.191 69 E C 2.079 178.693 176.600 0.022 0.000 0.981 69 E CA 0.652 57.079 56.400 0.046 0.000 0.830 69 E CB 0.013 29.747 29.700 0.056 0.000 0.775 69 E HN 0.529 nan 8.360 nan 0.000 0.470 70 Q N 0.521 120.348 119.800 0.046 0.000 2.014 70 Q HA -0.243 4.097 4.340 0.000 0.000 0.207 70 Q C 1.592 177.557 176.000 -0.059 0.000 0.993 70 Q CA 1.837 57.666 55.803 0.043 0.000 0.850 70 Q CB -0.008 28.829 28.738 0.164 0.000 0.916 70 Q HN -0.024 nan 8.270 nan 0.000 0.417 71 K N 0.481 120.749 120.400 -0.220 0.000 2.103 71 K HA -0.193 4.127 4.320 0.000 0.000 0.207 71 K C 2.107 178.545 176.600 -0.269 0.000 1.048 71 K CA 1.545 57.537 56.287 -0.492 0.000 0.930 71 K CB -0.485 31.221 32.500 -1.323 0.000 0.716 71 K HN 0.291 nan 8.250 nan 0.000 0.444 72 R N 0.531 120.973 120.500 -0.096 0.000 2.096 72 R HA -0.069 4.271 4.340 0.000 0.000 0.235 72 R C 2.041 178.357 176.300 0.025 0.000 1.127 72 R CA 1.372 57.500 56.100 0.047 0.000 0.968 72 R CB -0.140 30.204 30.300 0.073 0.000 0.861 72 R HN 0.225 nan 8.270 nan 0.000 0.440 73 A N 0.274 123.096 122.820 0.004 0.000 2.123 73 A HA -0.046 4.274 4.320 0.000 0.000 0.214 73 A C 1.553 179.144 177.584 0.012 0.000 1.152 73 A CA 0.666 52.712 52.037 0.015 0.000 0.728 73 A CB -0.120 18.889 19.000 0.015 0.000 0.814 73 A HN 0.400 nan 8.150 nan 0.000 0.464 74 E N -0.261 119.931 120.200 -0.014 0.000 2.265 74 E HA -0.108 4.242 4.350 0.000 0.000 0.196 74 E C 1.622 178.238 176.600 0.026 0.000 0.996 74 E CA 0.811 57.205 56.400 -0.011 0.000 0.832 74 E CB -0.204 29.462 29.700 -0.058 0.000 0.756 74 E HN 0.383 nan 8.360 nan 0.000 0.491 75 V N 1.738 121.675 119.914 0.037 0.000 2.469 75 V HA -0.253 3.867 4.120 0.000 0.000 0.251 75 V C 1.457 177.606 176.094 0.091 0.000 1.064 75 V CA 1.857 64.192 62.300 0.058 0.000 1.066 75 V CB -0.189 31.668 31.823 0.058 0.000 0.667 75 V HN 0.260 nan 8.190 nan 0.000 0.461 76 D N -0.800 119.648 120.400 0.079 0.000 2.527 76 D HA -0.043 4.597 4.640 0.000 0.000 0.249 76 D C 2.267 178.629 176.300 0.103 0.000 1.029 76 D CA 1.745 55.802 54.000 0.096 0.000 0.951 76 D CB -0.776 40.067 40.800 0.072 0.000 1.093 76 D HN 0.539 nan 8.370 nan 0.000 0.464 77 T N -0.810 113.778 114.554 0.058 0.000 2.946 77 T HA -0.067 4.283 4.350 0.000 0.000 0.271 77 T C 1.815 176.519 174.700 0.007 0.000 1.104 77 T CA 1.102 63.213 62.100 0.018 0.000 1.114 77 T CB -0.183 68.673 68.868 -0.021 0.000 0.867 77 T HN -0.023 nan 8.240 nan 0.000 0.513 78 V N -0.847 119.105 119.914 0.062 0.000 3.134 78 V HA 0.104 4.224 4.120 0.000 0.000 0.222 78 V C 2.868 179.067 176.094 0.174 0.000 1.247 78 V CA 0.191 62.541 62.300 0.082 0.000 1.281 78 V CB -0.594 31.258 31.823 0.047 0.000 1.169 78 V HN 0.468 nan 8.190 nan 0.000 0.512 79 c N 1.391 120.100 118.600 0.180 0.000 2.388 79 c HA -0.177 4.393 4.570 0.000 0.000 0.277 79 c C 3.008 177.388 174.090 0.484 0.000 1.210 79 c CA 1.520 58.035 56.329 0.310 0.000 1.743 79 c CB -1.169 41.432 42.510 0.151 0.000 2.047 79 c HN 0.499 nan 8.230 nan 0.000 0.458 80 R N -0.114 120.595 120.500 0.349 0.000 2.057 80 R HA -0.110 4.231 4.340 0.000 0.000 0.229 80 R C 2.056 178.468 176.300 0.186 0.000 1.136 80 R CA 1.832 58.099 56.100 0.279 0.000 0.952 80 R CB -1.363 29.054 30.300 0.194 0.000 0.848 80 R HN 0.738 nan 8.270 nan 0.000 0.430 81 H N 1.526 120.640 119.070 0.074 0.000 2.400 81 H HA -0.139 4.417 4.556 0.000 0.000 0.295 81 H C 1.590 176.874 175.328 -0.073 0.000 1.118 81 H CA 2.206 58.258 56.048 0.007 0.000 1.256 81 H CB 0.043 29.807 29.762 0.004 0.000 1.365 81 H HN 0.143 nan 8.280 nan 0.000 0.502 82 N N -0.899 117.823 118.700 0.036 0.000 2.333 82 N HA -0.116 4.624 4.740 0.000 0.000 0.178 82 N C 1.470 176.724 175.510 -0.426 0.000 1.018 82 N CA 0.936 53.814 53.050 -0.287 0.000 0.882 82 N CB -0.575 37.825 38.487 -0.146 0.000 0.984 82 N HN 0.409 nan 8.380 nan 0.000 0.434 83 Y N 2.245 122.406 120.300 -0.231 0.000 2.036 83 Y HA -0.245 4.305 4.550 0.000 0.000 0.273 83 Y C 2.320 178.075 175.900 -0.243 0.000 1.135 83 Y CA 1.921 59.827 58.100 -0.325 0.000 1.106 83 Y CB -0.540 37.549 38.460 -0.619 0.000 0.976 83 Y HN -0.081 nan 8.280 nan 0.000 0.483 84 E N 0.442 120.602 120.200 -0.068 0.000 2.196 84 E HA -0.302 4.049 4.350 0.000 0.000 0.222 84 E C 2.135 178.619 176.600 -0.194 0.000 1.072 84 E CA 2.483 58.820 56.400 -0.105 0.000 0.902 84 E CB -0.721 28.929 29.700 -0.083 0.000 0.780 84 E HN 0.650 nan 8.360 nan 0.000 0.467 85 I N -0.625 119.778 120.570 -0.279 0.000 2.113 85 I HA -0.265 3.905 4.170 0.000 0.000 0.238 85 I C 1.845 177.964 176.117 0.003 0.000 1.070 85 I CA 1.019 62.207 61.300 -0.186 0.000 1.332 85 I CB -0.334 37.474 38.000 -0.321 0.000 1.044 85 I HN 0.096 nan 8.210 nan 0.000 0.402 86 F N 0.852 120.690 119.950 -0.186 0.000 2.373 86 F HA -0.216 4.311 4.527 0.000 0.000 0.300 86 F C 2.058 177.561 175.800 -0.496 0.000 1.080 86 F CA 1.071 58.799 58.000 -0.455 0.000 1.417 86 F CB -1.235 37.487 39.000 -0.464 0.000 1.070 86 F HN 0.173 nan 8.300 nan 0.000 0.546 87 D N -0.440 119.777 120.400 -0.305 0.000 2.348 87 D HA -0.103 4.537 4.640 0.000 0.000 0.216 87 D C 1.827 178.077 176.300 -0.083 0.000 0.970 87 D CA 0.646 54.464 54.000 -0.303 0.000 0.889 87 D CB -0.171 40.435 40.800 -0.324 0.000 0.912 87 D HN 0.082 nan 8.370 nan 0.000 0.524 88 N N -0.907 117.815 118.700 0.037 0.000 2.333 88 N HA -0.029 4.711 4.740 0.000 0.000 0.178 88 N C 1.096 176.751 175.510 0.243 0.000 1.018 88 N CA 0.799 53.935 53.050 0.143 0.000 0.882 88 N CB 0.186 38.777 38.487 0.173 0.000 0.984 88 N HN 0.383 nan 8.380 nan 0.000 0.434 89 F N -1.283 118.644 119.950 -0.039 0.000 2.496 89 F HA 0.392 4.919 4.527 0.000 0.000 0.274 89 F C 1.889 177.631 175.800 -0.096 0.000 0.924 89 F CA -0.319 57.638 58.000 -0.072 0.000 1.147 89 F CB -0.699 38.245 39.000 -0.093 0.000 0.969 89 F HN -0.270 nan 8.300 nan 0.000 0.749 90 L N 1.036 121.864 121.223 -0.658 0.000 1.988 90 L HA -0.096 4.244 4.340 0.000 0.000 0.207 90 L C 2.548 179.343 176.870 -0.124 0.000 1.071 90 L CA 1.393 55.950 54.840 -0.472 0.000 0.744 90 L CB -0.902 40.765 42.059 -0.653 0.000 0.893 90 L HN 0.063 nan 8.230 nan 0.000 0.433 91 V N 0.440 120.273 119.914 -0.134 0.000 2.231 91 V HA -0.224 3.896 4.120 0.000 0.000 0.250 91 V C -0.156 175.977 176.094 0.065 0.000 1.058 91 V CA 2.450 64.737 62.300 -0.021 0.000 1.022 91 V CB -2.074 29.690 31.823 -0.099 0.000 0.640 91 V HN 0.464 nan 8.190 nan 0.000 0.445 92 P HA -0.084 nan 4.420 nan 0.000 0.242 92 P C 0.644 178.007 177.300 0.106 0.000 1.197 92 P CA 0.263 63.406 63.100 0.071 0.000 0.765 92 P CB -0.223 31.505 31.700 0.047 0.000 0.936 93 R N 1.709 122.271 120.500 0.103 0.000 2.494 93 R HA 0.005 4.345 4.340 0.000 0.000 0.291 93 R C -0.250 176.205 176.300 0.258 0.000 0.953 93 R CA 0.502 56.651 56.100 0.083 0.000 1.098 93 R CB 0.196 30.428 30.300 -0.113 0.000 0.911 93 R HN -0.008 nan 8.270 nan 0.000 0.407 94 R N 3.167 123.796 120.500 0.215 0.000 2.698 94 R HA 0.500 4.840 4.340 0.000 0.000 0.275 94 R C -1.531 174.922 176.300 0.255 0.000 1.001 94 R CA -0.955 55.325 56.100 0.301 0.000 0.896 94 R CB 2.376 32.803 30.300 0.211 0.000 1.218 94 R HN 0.386 nan 8.270 nan 0.000 0.462 95 V N 1.829 121.938 119.914 0.325 0.000 2.653 95 V HA 0.209 4.329 4.120 0.000 0.000 0.298 95 V C -0.360 175.858 176.094 0.207 0.000 1.097 95 V CA -0.941 61.495 62.300 0.228 0.000 0.908 95 V CB 2.254 34.216 31.823 0.232 0.000 1.024 95 V HN 0.649 nan 8.190 nan 0.000 0.435 96 E N 6.255 126.535 120.200 0.133 0.000 2.392 96 E HA 0.222 4.572 4.350 0.000 0.000 0.264 96 E C -2.321 174.306 176.600 0.046 0.000 1.024 96 E CA -1.235 55.208 56.400 0.072 0.000 0.903 96 E CB 0.825 30.562 29.700 0.062 0.000 0.963 96 E HN 0.450 nan 8.360 nan 0.000 0.432 97 P HA 0.039 nan 4.420 nan 0.000 0.286 97 P C -0.876 176.443 177.300 0.031 0.000 1.269 97 P CA -0.469 62.652 63.100 0.035 0.000 0.787 97 P CB 0.930 32.549 31.700 -0.135 0.000 0.920 98 T N 2.991 117.587 114.554 0.069 0.000 2.775 98 T HA 0.172 4.522 4.350 0.000 0.000 0.287 98 T C 0.622 175.350 174.700 0.047 0.000 0.909 98 T CA -0.193 61.938 62.100 0.051 0.000 1.081 98 T CB -0.394 68.509 68.868 0.059 0.000 0.891 98 T HN 0.122 nan 8.240 nan 0.000 0.544 99 V N 4.634 124.559 119.914 0.018 0.000 2.614 99 V HA 0.360 4.480 4.120 0.000 0.000 0.291 99 V C 0.674 176.789 176.094 0.035 0.000 1.049 99 V CA -0.204 62.097 62.300 0.001 0.000 1.038 99 V CB 0.951 32.748 31.823 -0.042 0.000 0.980 99 V HN 0.895 nan 8.190 nan 0.000 0.481 100 T N 3.702 118.287 114.554 0.052 0.000 2.991 100 T HA 0.542 4.892 4.350 0.000 0.000 0.303 100 T C -0.699 174.094 174.700 0.155 0.000 1.015 100 T CA -0.427 61.752 62.100 0.133 0.000 1.007 100 T CB 1.716 70.700 68.868 0.193 0.000 1.034 100 T HN 0.345 nan 8.240 nan 0.000 0.446 101 V N 4.299 124.332 119.914 0.198 0.000 2.715 101 V HA 0.908 5.028 4.120 0.000 0.000 0.310 101 V C -1.156 175.083 176.094 0.241 0.000 1.054 101 V CA -0.781 61.598 62.300 0.132 0.000 0.928 101 V CB 1.311 33.235 31.823 0.168 0.000 1.007 101 V HN 0.998 nan 8.190 nan 0.000 0.437 102 Y N 2.967 123.163 120.300 -0.173 0.000 2.721 102 Y HA 0.661 5.211 4.550 0.000 0.000 0.357 102 Y C -3.392 172.266 175.900 -0.403 0.000 1.183 102 Y CA -2.058 55.880 58.100 -0.270 0.000 1.231 102 Y CB 1.071 39.500 38.460 -0.051 0.000 1.390 102 Y HN 0.458 nan 8.280 nan 0.000 0.488 103 P HA 0.317 nan 4.420 nan 0.000 0.283 103 P C -0.079 177.194 177.300 -0.044 0.000 1.278 103 P CA -0.427 62.468 63.100 -0.342 0.000 0.834 103 P CB 1.981 33.496 31.700 -0.309 0.000 1.150 104 T N -3.336 111.168 114.554 -0.083 0.000 3.251 104 T HA 0.096 4.446 4.350 0.000 0.000 0.259 104 T C 0.758 175.460 174.700 0.003 0.000 0.998 104 T CA -0.624 61.477 62.100 0.002 0.000 0.905 104 T CB -0.439 68.410 68.868 -0.031 0.000 1.067 104 T HN 0.194 nan 8.240 nan 0.000 0.569 105 K N 3.442 123.850 120.400 0.013 0.000 2.441 105 K HA -0.065 4.255 4.320 0.000 0.000 0.273 105 K C 1.131 177.752 176.600 0.035 0.000 1.090 105 K CA 0.876 57.182 56.287 0.033 0.000 1.158 105 K CB 0.387 32.936 32.500 0.081 0.000 0.847 105 K HN 0.616 nan 8.250 nan 0.000 0.483 106 T N 1.758 116.325 114.554 0.022 0.000 3.207 106 T HA 0.128 4.478 4.350 0.000 0.000 0.229 106 T C 1.586 176.300 174.700 0.024 0.000 0.999 106 T CA 1.334 63.446 62.100 0.020 0.000 1.386 106 T CB -0.072 68.802 68.868 0.010 0.000 1.130 106 T HN 0.586 nan 8.240 nan 0.000 0.435 107 Q N -0.216 119.596 119.800 0.020 0.000 1.700 107 Q HA 0.546 4.886 4.340 0.000 0.000 0.157 107 Q C -0.592 175.419 176.000 0.017 0.000 0.667 107 Q CA 0.863 56.679 55.803 0.021 0.000 0.718 107 Q CB -1.077 27.672 28.738 0.018 0.000 1.160 107 Q HN 0.836 nan 8.270 nan 0.000 0.356 108 P HA 0.947 nan 4.420 nan 0.000 0.259 108 P C 1.403 178.706 177.300 0.005 0.000 1.228 108 P CA 3.207 66.312 63.100 0.009 0.000 0.740 108 P CB 0.011 31.716 31.700 0.007 0.000 1.901 109 L N -2.866 118.357 121.223 0.001 0.000 3.159 109 L HA -0.044 4.296 4.340 0.000 0.000 0.370 109 L C 2.622 179.488 176.870 -0.005 0.000 1.458 109 L CA 4.527 59.364 54.840 -0.004 0.000 3.093 109 L CB -2.389 39.665 42.059 -0.008 0.000 1.152 109 L HN 2.216 nan 8.230 nan 0.000 0.779 110 E N -3.640 116.558 120.200 -0.003 0.000 4.795 110 E HA -0.234 4.116 4.350 0.000 0.000 0.162 110 E C 1.971 178.566 176.600 -0.009 0.000 1.142 110 E CA 3.639 60.037 56.400 -0.003 0.000 2.419 110 E CB -2.816 26.883 29.700 -0.002 0.000 1.740 110 E HN 3.039 nan 8.360 nan 0.000 0.493 111 H N -0.947 118.115 119.070 -0.015 0.000 2.460 111 H HA 0.411 4.967 4.556 0.000 0.000 0.297 111 H C 2.191 177.500 175.328 -0.031 0.000 1.103 111 H CA 3.669 59.704 56.048 -0.022 0.000 1.292 111 H CB -1.153 28.593 29.762 -0.026 0.000 1.376 111 H HN 2.795 nan 8.280 nan 0.000 0.531 112 H N -3.448 115.603 119.070 -0.031 0.000 4.409 112 H HA 0.342 4.898 4.556 0.000 0.000 0.326 112 H C 0.273 175.555 175.328 -0.076 0.000 0.765 112 H CA 0.689 56.712 56.048 -0.042 0.000 0.927 112 H CB -2.356 27.383 29.762 -0.037 0.000 1.163 112 H HN 1.895 nan 8.280 nan 0.000 0.335 113 N N 2.543 121.197 118.700 -0.076 0.000 2.417 113 N HA 0.524 5.264 4.740 0.000 0.000 0.272 113 N C 1.230 176.620 175.510 -0.200 0.000 1.304 113 N CA 0.376 53.361 53.050 -0.108 0.000 0.906 113 N CB 0.114 38.555 38.487 -0.076 0.000 1.135 113 N HN 1.923 nan 8.380 nan 0.000 0.483 114 L N 0.122 121.216 121.223 -0.215 0.000 2.499 114 L HA 0.334 4.674 4.340 0.000 0.000 0.273 114 L C 0.042 176.650 176.870 -0.437 0.000 1.195 114 L CA -0.661 53.993 54.840 -0.310 0.000 0.882 114 L CB 0.271 42.191 42.059 -0.232 0.000 1.133 114 L HN 0.397 nan 8.230 nan 0.000 0.483 115 L N 5.517 126.347 121.223 -0.655 0.000 2.485 115 L HA 0.152 4.492 4.340 0.000 0.000 0.279 115 L C 0.077 176.685 176.870 -0.437 0.000 1.124 115 L CA 0.310 54.663 54.840 -0.811 0.000 0.888 115 L CB 0.853 42.091 42.059 -1.369 0.000 1.217 115 L HN 0.517 nan 8.230 nan 0.000 0.464 116 V N 4.904 124.547 119.914 -0.453 0.000 2.389 116 V HA 0.058 4.178 4.120 0.000 0.000 0.264 116 V C 0.569 176.502 176.094 -0.268 0.000 1.049 116 V CA -0.508 61.538 62.300 -0.423 0.000 0.932 116 V CB 1.089 32.337 31.823 -0.957 0.000 1.011 116 V HN 0.887 nan 8.190 nan 0.000 0.475 117 c N 5.905 124.540 118.600 0.058 0.000 2.146 117 c HA 0.464 5.035 4.570 0.000 0.000 0.338 117 c C 0.938 174.971 174.090 -0.095 0.000 1.074 117 c CA -0.429 55.814 56.329 -0.143 0.000 1.527 117 c CB -0.786 41.360 42.510 -0.606 0.000 1.915 117 c HN 0.879 nan 8.230 nan 0.000 0.453 118 S N 3.976 119.666 115.700 -0.017 0.000 2.474 118 S HA 0.516 4.986 4.470 0.000 0.000 0.276 118 S C -0.285 174.357 174.600 0.070 0.000 1.227 118 S CA -0.318 57.930 58.200 0.079 0.000 1.050 118 S CB 0.348 63.679 63.200 0.219 0.000 0.939 118 S HN 0.686 nan 8.310 nan 0.000 0.490 119 V N 6.131 126.094 119.914 0.082 0.000 2.313 119 V HA 0.481 4.601 4.120 0.000 0.000 0.278 119 V C 0.083 176.327 176.094 0.250 0.000 1.017 119 V CA -0.692 61.672 62.300 0.107 0.000 0.823 119 V CB 0.762 32.605 31.823 0.034 0.000 1.010 119 V HN 0.928 nan 8.190 nan 0.000 0.443 120 S N 1.697 117.523 115.700 0.210 0.000 2.689 120 S HA 0.658 5.128 4.470 0.000 0.000 0.306 120 S C -0.312 174.403 174.600 0.192 0.000 1.104 120 S CA -0.806 57.507 58.200 0.188 0.000 0.973 120 S CB 1.459 64.720 63.200 0.102 0.000 1.121 120 S HN 0.674 nan 8.310 nan 0.000 0.523 121 D N 0.297 120.743 120.400 0.077 0.000 2.740 121 D HA -0.135 4.505 4.640 0.000 0.000 0.231 121 D C -0.657 175.735 176.300 0.153 0.000 1.194 121 D CA 1.236 55.274 54.000 0.063 0.000 0.673 121 D CB -1.441 39.397 40.800 0.065 0.000 0.995 121 D HN 0.539 nan 8.370 nan 0.000 0.411 122 F N -1.135 118.878 119.950 0.105 0.000 2.598 122 F HA 0.811 5.338 4.527 0.000 0.000 0.327 122 F C -0.923 175.085 175.800 0.348 0.000 1.057 122 F CA -1.421 56.608 58.000 0.049 0.000 0.957 122 F CB 1.500 40.310 39.000 -0.317 0.000 1.278 122 F HN -0.083 nan 8.300 nan 0.000 0.484 123 Y N 1.755 122.374 120.300 0.532 0.000 2.465 123 Y HA 0.451 5.001 4.550 0.000 0.000 0.323 123 Y C -3.034 173.213 175.900 0.577 0.000 1.191 123 Y CA -2.368 56.085 58.100 0.589 0.000 1.082 123 Y CB 1.971 40.691 38.460 0.432 0.000 1.334 123 Y HN 0.547 nan 8.280 nan 0.000 0.449 124 P HA 0.119 nan 4.420 nan 0.000 0.274 124 P C 0.445 177.552 177.300 -0.321 0.000 1.264 124 P CA 0.945 63.748 63.100 -0.496 0.000 0.795 124 P CB 0.821 32.358 31.700 -0.271 0.000 1.064 125 G N 0.848 109.111 108.800 -0.894 0.000 2.433 125 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 125 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 125 G C 0.413 175.128 174.900 -0.309 0.000 1.186 125 G CA 0.459 44.781 45.100 -1.296 0.000 0.779 125 G HN 0.825 nan 8.290 nan 0.000 0.543 126 N N -0.013 118.530 118.700 -0.262 0.000 2.294 126 N HA 0.235 4.975 4.740 0.000 0.000 0.263 126 N C -0.367 175.060 175.510 -0.137 0.000 1.281 126 N CA 0.163 53.115 53.050 -0.164 0.000 0.846 126 N CB 0.867 39.257 38.487 -0.162 0.000 1.061 126 N HN 0.416 nan 8.380 nan 0.000 0.478 127 I N -0.720 119.786 120.570 -0.105 0.000 3.176 127 I HA 0.293 4.464 4.170 0.000 0.000 0.311 127 I C -1.747 174.304 176.117 -0.110 0.000 1.373 127 I CA -0.820 60.409 61.300 -0.119 0.000 0.938 127 I CB 2.278 40.104 38.000 -0.291 0.000 1.322 127 I HN 0.702 nan 8.210 nan 0.000 0.499 128 E N 3.223 123.357 120.200 -0.109 0.000 2.274 128 E HA 0.499 4.849 4.350 0.000 0.000 0.269 128 E C -1.665 174.881 176.600 -0.089 0.000 0.891 128 E CA -0.635 55.718 56.400 -0.077 0.000 0.784 128 E CB 2.802 32.473 29.700 -0.047 0.000 1.225 128 E HN 0.293 nan 8.360 nan 0.000 0.412 129 V N 3.503 123.363 119.914 -0.091 0.000 2.378 129 V HA 0.459 4.579 4.120 0.000 0.000 0.288 129 V C -0.178 175.852 176.094 -0.106 0.000 1.016 129 V CA -0.741 61.487 62.300 -0.120 0.000 0.840 129 V CB 1.240 32.977 31.823 -0.143 0.000 0.994 129 V HN 0.553 nan 8.190 nan 0.000 0.431 130 R N 3.065 123.509 120.500 -0.093 0.000 2.494 130 R HA 0.436 4.776 4.340 0.000 0.000 0.305 130 R C -1.456 174.782 176.300 -0.104 0.000 0.959 130 R CA -0.508 55.520 56.100 -0.120 0.000 0.864 130 R CB 2.366 32.587 30.300 -0.132 0.000 1.159 130 R HN 0.661 nan 8.270 nan 0.000 0.446 131 W N 2.995 124.182 121.300 -0.189 0.000 2.390 131 W HA 0.357 5.017 4.660 0.000 0.000 0.312 131 W C -0.639 175.766 176.519 -0.191 0.000 1.123 131 W CA -0.374 56.930 57.345 -0.067 0.000 1.202 131 W CB 0.946 30.375 29.460 -0.052 0.000 1.251 131 W HN 0.396 nan 8.180 nan 0.000 0.511 132 F N 2.768 123.001 119.950 0.472 0.000 2.482 132 F HA 0.331 4.858 4.527 0.000 0.000 0.331 132 F C 0.374 176.329 175.800 0.259 0.000 1.115 132 F CA -1.208 56.956 58.000 0.273 0.000 0.955 132 F CB 1.618 40.720 39.000 0.170 0.000 1.136 132 F HN 0.073 nan 8.300 nan 0.000 0.452 133 R N 2.849 123.527 120.500 0.296 0.000 2.870 133 R HA 0.295 4.635 4.340 0.000 0.000 0.254 133 R C 0.202 176.543 176.300 0.068 0.000 1.392 133 R CA 0.143 56.314 56.100 0.119 0.000 1.322 133 R CB -1.128 29.211 30.300 0.065 0.000 1.205 133 R HN 0.769 nan 8.270 nan 0.000 0.597 134 N N 0.398 119.125 118.700 0.045 0.000 2.804 134 N HA -0.263 4.477 4.740 0.000 0.000 0.220 134 N C 0.667 176.208 175.510 0.052 0.000 0.878 134 N CA 2.365 55.424 53.050 0.015 0.000 1.387 134 N CB -1.159 37.303 38.487 -0.042 0.000 0.940 134 N HN 0.639 nan 8.380 nan 0.000 0.592 135 G N -1.344 107.519 108.800 0.106 0.000 3.791 135 G HA2 0.147 4.107 3.960 0.000 0.000 0.176 135 G HA3 0.147 4.107 3.960 0.000 0.000 0.176 135 G C -0.225 174.799 174.900 0.207 0.000 1.298 135 G CA 0.108 45.258 45.100 0.084 0.000 0.928 135 G HN 0.250 nan 8.290 nan 0.000 0.546 136 K N 1.408 121.944 120.400 0.228 0.000 2.168 136 K HA 0.333 4.653 4.320 0.000 0.000 0.258 136 K C -0.130 176.717 176.600 0.413 0.000 1.010 136 K CA -0.287 56.176 56.287 0.293 0.000 0.929 136 K CB 1.009 33.595 32.500 0.143 0.000 0.998 136 K HN 0.202 nan 8.250 nan 0.000 0.479 137 E N 2.639 122.988 120.200 0.249 0.000 1.985 137 E HA -0.077 4.273 4.350 0.000 0.000 0.268 137 E C -0.889 175.615 176.600 -0.162 0.000 1.219 137 E CA -0.095 56.104 56.400 -0.334 0.000 0.942 137 E CB 0.301 29.809 29.700 -0.320 0.000 1.045 137 E HN 0.343 nan 8.360 nan 0.000 0.413 138 E N 4.525 124.656 120.200 -0.115 0.000 1.855 138 E HA -0.100 4.250 4.350 0.000 0.000 0.259 138 E C -0.290 176.270 176.600 -0.066 0.000 1.229 138 E CA 0.425 56.804 56.400 -0.035 0.000 1.042 138 E CB -0.042 29.670 29.700 0.019 0.000 1.079 138 E HN 0.330 nan 8.360 nan 0.000 0.434 139 K N 2.588 122.951 120.400 -0.062 0.000 2.836 139 K HA 0.043 4.363 4.320 0.000 0.000 0.236 139 K C -0.169 176.410 176.600 -0.034 0.000 1.015 139 K CA 0.196 56.449 56.287 -0.055 0.000 1.194 139 K CB 0.087 32.559 32.500 -0.046 0.000 1.002 139 K HN 0.304 nan 8.250 nan 0.000 0.479 140 T N -2.134 112.401 114.554 -0.032 0.000 2.885 140 T HA 0.422 4.772 4.350 0.000 0.000 0.322 140 T C -0.017 174.659 174.700 -0.040 0.000 1.387 140 T CA 0.254 62.337 62.100 -0.029 0.000 1.041 140 T CB 1.578 70.432 68.868 -0.023 0.000 1.287 140 T HN 0.341 nan 8.240 nan 0.000 0.491 141 G N 2.630 111.405 108.800 -0.040 0.000 2.143 141 G HA2 -0.166 3.794 3.960 0.000 0.000 0.248 141 G HA3 -0.166 3.794 3.960 0.000 0.000 0.248 141 G C 0.228 175.086 174.900 -0.069 0.000 0.991 141 G CA 0.063 45.128 45.100 -0.058 0.000 0.689 141 G HN 0.742 nan 8.290 nan 0.000 0.522 142 I N 1.948 122.495 120.570 -0.038 0.000 2.268 142 I HA 0.187 4.357 4.170 0.000 0.000 0.298 142 I C 1.177 177.291 176.117 -0.004 0.000 1.185 142 I CA -0.866 60.428 61.300 -0.010 0.000 1.548 142 I CB -0.212 37.802 38.000 0.024 0.000 1.492 142 I HN -0.061 nan 8.210 nan 0.000 0.711 143 V N 4.175 124.074 119.914 -0.024 0.000 2.529 143 V HA 0.106 4.226 4.120 0.000 0.000 0.292 143 V C 0.807 176.905 176.094 0.007 0.000 1.028 143 V CA 0.404 62.694 62.300 -0.016 0.000 1.074 143 V CB 0.951 32.753 31.823 -0.035 0.000 0.958 143 V HN 0.789 nan 8.190 nan 0.000 0.481 144 S N 2.682 118.390 115.700 0.013 0.000 2.599 144 S HA 0.513 4.983 4.470 0.000 0.000 0.287 144 S C 0.914 175.528 174.600 0.023 0.000 1.105 144 S CA 0.044 58.259 58.200 0.026 0.000 0.899 144 S CB 2.208 65.427 63.200 0.030 0.000 1.100 144 S HN 0.905 nan 8.310 nan 0.000 0.482 145 T N 0.344 114.918 114.554 0.033 0.000 3.044 145 T HA 0.529 4.879 4.350 0.000 0.000 0.255 145 T C 1.289 176.012 174.700 0.039 0.000 1.073 145 T CA 0.660 62.781 62.100 0.035 0.000 1.125 145 T CB -0.846 68.049 68.868 0.044 0.000 0.908 145 T HN 1.837 nan 8.240 nan 0.000 0.480 146 G N 1.244 110.072 108.800 0.047 0.000 2.728 146 G HA2 -0.000 3.960 3.960 0.000 0.000 0.294 146 G HA3 -0.000 3.960 3.960 0.000 0.000 0.294 146 G C -0.863 174.083 174.900 0.078 0.000 1.342 146 G CA -0.549 44.581 45.100 0.050 0.000 0.866 146 G HN 0.676 nan 8.290 nan 0.000 0.534 147 L N 0.214 121.488 121.223 0.085 0.000 2.418 147 L HA 0.542 4.883 4.340 0.000 0.000 0.274 147 L C 0.663 177.614 176.870 0.136 0.000 1.135 147 L CA -0.008 54.910 54.840 0.129 0.000 0.870 147 L CB 0.853 42.960 42.059 0.080 0.000 1.154 147 L HN 0.663 nan 8.230 nan 0.000 0.462 148 V N 6.228 126.224 119.914 0.137 0.000 2.472 148 V HA 0.517 4.637 4.120 0.000 0.000 0.290 148 V C 0.145 176.278 176.094 0.065 0.000 1.037 148 V CA -0.781 61.565 62.300 0.078 0.000 0.908 148 V CB 1.545 33.390 31.823 0.037 0.000 0.985 148 V HN 0.742 nan 8.190 nan 0.000 0.454 149 R N 3.114 123.597 120.500 -0.028 0.000 2.393 149 R HA 0.386 4.726 4.340 0.000 0.000 0.315 149 R C 0.173 176.344 176.300 -0.215 0.000 0.952 149 R CA -0.551 55.406 56.100 -0.240 0.000 0.842 149 R CB 0.894 31.069 30.300 -0.208 0.000 1.163 149 R HN 0.752 nan 8.270 nan 0.000 0.450 150 N N 2.614 121.156 118.700 -0.263 0.000 2.463 150 N HA 0.038 4.778 4.740 0.000 0.000 0.181 150 N C 1.080 176.502 175.510 -0.147 0.000 1.078 150 N CA 0.999 53.950 53.050 -0.166 0.000 0.902 150 N CB 0.678 39.083 38.487 -0.137 0.000 0.970 150 N HN 0.934 nan 8.380 nan 0.000 0.451 151 G N 1.638 110.316 108.800 -0.204 0.000 2.217 151 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 151 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 151 G C -0.056 174.804 174.900 -0.068 0.000 0.990 151 G CA 0.500 45.507 45.100 -0.155 0.000 0.627 151 G HN 0.541 nan 8.290 nan 0.000 0.522 152 D N -1.464 118.920 120.400 -0.026 0.000 2.894 152 D HA 0.361 5.001 4.640 0.000 0.000 0.273 152 D C 0.668 177.091 176.300 0.204 0.000 1.328 152 D CA -1.194 52.867 54.000 0.102 0.000 0.845 152 D CB -0.853 39.965 40.800 0.030 0.000 1.072 152 D HN 0.548 nan 8.370 nan 0.000 0.484 153 W N 0.376 121.570 121.300 -0.177 0.000 4.973 153 W HA -0.245 4.415 4.660 0.000 0.000 0.350 153 W C -0.016 176.445 176.519 -0.096 0.000 1.280 153 W CA 1.015 58.262 57.345 -0.163 0.000 0.854 153 W CB -2.698 26.602 29.460 -0.266 0.000 2.367 153 W HN 0.359 nan 8.180 nan 0.000 1.511 154 T N -2.829 111.685 114.554 -0.066 0.000 2.848 154 T HA 0.753 5.103 4.350 0.000 0.000 0.285 154 T C -0.265 174.203 174.700 -0.386 0.000 0.995 154 T CA -0.913 61.133 62.100 -0.090 0.000 0.970 154 T CB 1.760 70.615 68.868 -0.023 0.000 0.976 154 T HN -0.067 nan 8.240 nan 0.000 0.441 155 F N 1.322 121.034 119.950 -0.397 0.000 2.452 155 F HA 0.766 5.293 4.527 0.000 0.000 0.353 155 F C 0.715 176.079 175.800 -0.727 0.000 1.089 155 F CA -0.500 57.111 58.000 -0.649 0.000 1.080 155 F CB 1.342 39.709 39.000 -1.056 0.000 1.399 155 F HN 0.884 nan 8.300 nan 0.000 0.492 156 Q N -1.039 118.585 119.800 -0.293 0.000 2.848 156 Q HA 0.545 4.885 4.340 0.000 0.000 0.288 156 Q C -1.583 174.518 176.000 0.168 0.000 0.907 156 Q CA -1.176 54.630 55.803 0.006 0.000 0.792 156 Q CB 2.002 30.752 28.738 0.020 0.000 1.534 156 Q HN 0.636 nan 8.270 nan 0.000 0.419 157 T N 0.620 115.315 114.554 0.235 0.000 3.393 157 T HA 0.455 4.806 4.350 0.000 0.000 0.359 157 T C -1.878 172.891 174.700 0.115 0.000 1.380 157 T CA -0.657 61.545 62.100 0.171 0.000 1.132 157 T CB 0.989 69.981 68.868 0.207 0.000 1.284 157 T HN 0.595 nan 8.240 nan 0.000 0.477 158 L N 4.453 125.722 121.223 0.077 0.000 2.287 158 L HA 0.686 5.026 4.340 0.000 0.000 0.287 158 L C -0.338 176.560 176.870 0.046 0.000 1.022 158 L CA -1.219 53.651 54.840 0.050 0.000 0.814 158 L CB 1.778 43.861 42.059 0.040 0.000 1.217 158 L HN 0.403 nan 8.230 nan 0.000 0.420 159 V N 4.634 124.579 119.914 0.051 0.000 2.277 159 V HA 0.341 4.461 4.120 0.000 0.000 0.269 159 V C 0.341 176.583 176.094 0.247 0.000 1.036 159 V CA -0.268 62.095 62.300 0.106 0.000 0.821 159 V CB 0.950 32.809 31.823 0.060 0.000 1.052 159 V HN 0.736 nan 8.190 nan 0.000 0.462 160 M N 5.638 125.310 119.600 0.120 0.000 2.144 160 M HA 0.505 4.986 4.480 0.000 0.000 0.356 160 M C -0.692 175.545 176.300 -0.104 0.000 1.217 160 M CA -0.543 54.769 55.300 0.019 0.000 1.087 160 M CB 1.498 34.059 32.600 -0.065 0.000 1.609 160 M HN 0.449 nan 8.290 nan 0.000 0.467 161 L N 3.778 124.774 121.223 -0.380 0.000 2.272 161 L HA 0.375 4.715 4.340 0.000 0.000 0.289 161 L C -0.529 176.087 176.870 -0.423 0.000 1.032 161 L CA 0.044 54.576 54.840 -0.514 0.000 0.810 161 L CB 1.022 42.438 42.059 -1.071 0.000 1.205 161 L HN 0.610 nan 8.230 nan 0.000 0.422 162 E N 4.393 124.438 120.200 -0.258 0.000 2.180 162 E HA 0.467 4.817 4.350 0.000 0.000 0.283 162 E C -0.545 175.945 176.600 -0.184 0.000 1.061 162 E CA -0.071 56.211 56.400 -0.197 0.000 0.861 162 E CB 0.520 30.147 29.700 -0.121 0.000 1.056 162 E HN 0.788 nan 8.360 nan 0.000 0.407 163 T N -1.971 112.465 114.554 -0.196 0.000 2.711 163 T HA 0.399 4.749 4.350 0.000 0.000 0.302 163 T C -0.489 174.170 174.700 -0.068 0.000 1.373 163 T CA -1.032 61.001 62.100 -0.111 0.000 1.000 163 T CB 0.924 69.740 68.868 -0.087 0.000 1.483 163 T HN 0.191 nan 8.240 nan 0.000 0.499 164 V N -1.553 118.380 119.914 0.033 0.000 2.250 164 V HA 0.544 4.664 4.120 0.000 0.000 0.268 164 V C -3.104 173.086 176.094 0.159 0.000 1.043 164 V CA -2.381 59.954 62.300 0.059 0.000 0.814 164 V CB -0.096 31.756 31.823 0.049 0.000 1.072 164 V HN 0.666 nan 8.190 nan 0.000 0.451 165 P HA 0.185 nan 4.420 nan 0.000 0.260 165 P C -0.283 177.158 177.300 0.235 0.000 1.185 165 P CA 0.870 64.189 63.100 0.365 0.000 0.763 165 P CB 0.291 32.236 31.700 0.407 0.000 0.776 166 Q N 1.151 121.075 119.800 0.207 0.000 2.495 166 Q HA 0.463 4.803 4.340 0.000 0.000 0.287 166 Q C -0.265 175.768 176.000 0.056 0.000 1.078 166 Q CA -0.966 54.896 55.803 0.098 0.000 0.793 166 Q CB 1.752 30.529 28.738 0.065 0.000 1.459 166 Q HN 0.293 nan 8.270 nan 0.000 0.422 167 S N -0.241 115.472 115.700 0.022 0.000 2.596 167 S HA 0.330 4.800 4.470 0.000 0.000 0.260 167 S C 0.926 175.513 174.600 -0.021 0.000 1.336 167 S CA 0.469 58.665 58.200 -0.007 0.000 0.993 167 S CB 0.270 63.464 63.200 -0.009 0.000 0.923 167 S HN 0.992 nan 8.310 nan 0.000 0.567 168 G N 0.907 109.687 108.800 -0.034 0.000 2.203 168 G HA2 -0.246 3.714 3.960 0.000 0.000 0.263 168 G HA3 -0.246 3.714 3.960 0.000 0.000 0.263 168 G C -0.411 174.454 174.900 -0.057 0.000 1.012 168 G CA 0.591 45.667 45.100 -0.039 0.000 0.749 168 G HN 0.848 nan 8.290 nan 0.000 0.512 169 E N -1.593 118.559 120.200 -0.080 0.000 2.334 169 E HA 0.508 4.858 4.350 0.000 0.000 0.280 169 E C -0.418 176.069 176.600 -0.187 0.000 0.899 169 E CA -0.981 55.328 56.400 -0.151 0.000 0.813 169 E CB 1.739 31.310 29.700 -0.215 0.000 1.318 169 E HN 0.839 nan 8.360 nan 0.000 0.399 170 V N 0.651 120.494 119.914 -0.117 0.000 2.394 170 V HA 0.522 4.642 4.120 0.000 0.000 0.282 170 V C -0.674 175.465 176.094 0.075 0.000 1.031 170 V CA -0.813 61.498 62.300 0.018 0.000 0.881 170 V CB -0.260 31.600 31.823 0.062 0.000 0.982 170 V HN 0.583 nan 8.190 nan 0.000 0.451 171 Y N 2.320 122.827 120.300 0.345 0.000 2.301 171 Y HA 0.650 5.200 4.550 0.000 0.000 0.325 171 Y C 1.075 177.337 175.900 0.604 0.000 1.203 171 Y CA -0.233 58.139 58.100 0.453 0.000 1.255 171 Y CB 1.543 40.218 38.460 0.360 0.000 1.232 171 Y HN 0.784 nan 8.280 nan 0.000 0.501 172 T N 0.823 115.862 114.554 0.807 0.000 2.893 172 T HA 0.366 4.716 4.350 0.000 0.000 0.293 172 T C -1.419 173.400 174.700 0.198 0.000 1.027 172 T CA -0.737 61.636 62.100 0.456 0.000 0.988 172 T CB 1.367 70.417 68.868 0.302 0.000 1.043 172 T HN 0.752 nan 8.240 nan 0.000 0.461 173 c N 3.539 122.022 118.600 -0.194 0.000 2.291 173 c HA 0.535 5.105 4.570 0.000 0.000 0.322 173 c C -0.032 173.959 174.090 -0.165 0.000 1.205 173 c CA -0.397 55.634 56.329 -0.497 0.000 1.495 173 c CB -0.380 41.615 42.510 -0.858 0.000 2.127 173 c HN 0.973 nan 8.230 nan 0.000 0.452 174 Q N 4.888 124.681 119.800 -0.011 0.000 2.368 174 Q HA 0.536 4.876 4.340 0.000 0.000 0.256 174 Q C -1.331 174.656 176.000 -0.022 0.000 0.980 174 Q CA -0.217 55.609 55.803 0.038 0.000 0.887 174 Q CB 1.239 30.098 28.738 0.202 0.000 1.221 174 Q HN 0.695 nan 8.270 nan 0.000 0.458 175 V N 4.773 124.647 119.914 -0.067 0.000 2.347 175 V HA 0.282 4.402 4.120 0.000 0.000 0.280 175 V C -0.681 175.376 176.094 -0.062 0.000 1.021 175 V CA -0.515 61.727 62.300 -0.097 0.000 0.847 175 V CB 1.584 33.321 31.823 -0.143 0.000 0.990 175 V HN 0.787 nan 8.190 nan 0.000 0.444 176 E N 3.942 124.111 120.200 -0.052 0.000 2.179 176 E HA 0.595 4.945 4.350 0.000 0.000 0.275 176 E C -0.682 175.913 176.600 -0.008 0.000 0.945 176 E CA -0.449 55.936 56.400 -0.025 0.000 0.792 176 E CB 1.641 31.328 29.700 -0.022 0.000 1.125 176 E HN 0.703 nan 8.360 nan 0.000 0.397 177 H N 2.355 121.357 119.070 -0.113 0.000 3.046 177 H HA 0.218 4.774 4.556 0.000 0.000 0.361 177 H C -2.367 172.926 175.328 -0.058 0.000 1.235 177 H CA -2.136 53.835 56.048 -0.127 0.000 1.146 177 H CB 2.340 31.991 29.762 -0.185 0.000 1.859 177 H HN 0.250 nan 8.280 nan 0.000 0.548 178 P HA -0.038 nan 4.420 nan 0.000 0.251 178 P C 0.459 177.742 177.300 -0.028 0.000 1.251 178 P CA 1.021 63.967 63.100 -0.256 0.000 0.763 178 P CB 0.075 31.582 31.700 -0.322 0.000 1.067 179 S N -2.819 112.978 115.700 0.162 0.000 2.666 179 S HA 0.186 4.656 4.470 0.000 0.000 0.239 179 S C 0.262 174.942 174.600 0.133 0.000 1.031 179 S CA -0.289 58.032 58.200 0.202 0.000 1.015 179 S CB -0.236 63.156 63.200 0.320 0.000 0.981 179 S HN -0.019 nan 8.310 nan 0.000 0.547 180 L N 2.998 124.287 121.223 0.110 0.000 2.298 180 L HA 0.451 4.791 4.340 0.000 0.000 0.284 180 L C 1.608 178.496 176.870 0.031 0.000 1.013 180 L CA -0.399 54.478 54.840 0.061 0.000 0.824 180 L CB 1.633 43.726 42.059 0.056 0.000 1.221 180 L HN 0.302 nan 8.230 nan 0.000 0.418 181 T N -1.492 113.076 114.554 0.024 0.000 2.770 181 T HA -0.036 4.314 4.350 0.000 0.000 0.263 181 T C 0.409 175.113 174.700 0.006 0.000 1.039 181 T CA 0.708 62.816 62.100 0.013 0.000 1.142 181 T CB -0.089 68.787 68.868 0.013 0.000 0.868 181 T HN 0.491 nan 8.240 nan 0.000 0.435 182 D N 2.172 122.575 120.400 0.006 0.000 2.340 182 D HA 0.483 5.123 4.640 0.000 0.000 0.240 182 D C -2.617 173.681 176.300 -0.002 0.000 1.001 182 D CA -1.891 52.108 54.000 -0.001 0.000 0.888 182 D CB 1.610 42.408 40.800 -0.003 0.000 1.310 182 D HN 0.171 nan 8.370 nan 0.000 0.474 183 P HA 0.050 nan 4.420 nan 0.000 0.271 183 P C -0.738 176.551 177.300 -0.017 0.000 1.218 183 P CA -0.308 62.784 63.100 -0.013 0.000 0.780 183 P CB 0.733 32.424 31.700 -0.014 0.000 0.901 184 V N 3.229 123.129 119.914 -0.024 0.000 2.407 184 V HA 0.338 4.458 4.120 0.000 0.000 0.278 184 V C 0.651 176.724 176.094 -0.035 0.000 1.037 184 V CA -0.001 62.283 62.300 -0.026 0.000 0.900 184 V CB 1.032 32.835 31.823 -0.033 0.000 0.983 184 V HN 0.768 nan 8.190 nan 0.000 0.459 185 T N 2.070 116.609 114.554 -0.026 0.000 2.841 185 T HA 0.730 5.080 4.350 0.000 0.000 0.285 185 T C -0.830 173.867 174.700 -0.005 0.000 0.991 185 T CA -0.722 61.363 62.100 -0.025 0.000 0.966 185 T CB 1.636 70.487 68.868 -0.028 0.000 0.962 185 T HN 0.242 nan 8.240 nan 0.000 0.438 186 V N 3.141 123.049 119.914 -0.009 0.000 2.376 186 V HA 0.385 4.505 4.120 0.000 0.000 0.287 186 V C 0.164 176.326 176.094 0.113 0.000 1.015 186 V CA -0.802 61.523 62.300 0.041 0.000 0.834 186 V CB 1.155 32.989 31.823 0.018 0.000 1.001 186 V HN 0.928 nan 8.190 nan 0.000 0.428 187 E N 2.613 122.913 120.200 0.166 0.000 2.322 187 E HA 0.529 4.879 4.350 0.000 0.000 0.257 187 E C -1.009 175.835 176.600 0.406 0.000 1.155 187 E CA -0.357 56.203 56.400 0.266 0.000 0.936 187 E CB 1.883 31.690 29.700 0.178 0.000 1.130 187 E HN 0.637 nan 8.360 nan 0.000 0.465 188 W N 0.000 121.458 121.300 0.263 0.000 2.388 188 W HA 0.000 4.660 4.660 0.000 0.000 0.303 188 W CA 0.000 57.502 57.345 0.262 0.000 1.226 188 W CB 0.000 29.650 29.460 0.316 0.000 1.126 188 W HN 0.000 nan 8.180 nan 0.000 0.535