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 1fne_1_B DATA FIRST_RESID 1 DATA SEQUENCE GGGRPWFLEY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.823 174.900 -0.129 0.000 0.946 1 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 2 G N -1.383 107.358 108.800 -0.098 0.000 2.782 2 G HA2 0.711 4.671 3.960 -0.000 0.000 0.201 2 G HA3 0.711 4.671 3.960 -0.000 0.000 0.201 2 G C 0.924 175.772 174.900 -0.087 0.000 1.374 2 G CA 0.076 45.116 45.100 -0.099 0.000 1.039 2 G HN 2.287 nan 8.290 nan 0.000 0.576 3 G N -1.444 107.311 108.800 -0.075 0.000 2.151 3 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.156 3 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.156 3 G C 0.399 175.260 174.900 -0.064 0.000 1.017 3 G CA 0.352 45.413 45.100 -0.063 0.000 0.686 3 G HN 0.700 nan 8.290 nan 0.000 0.503 4 R N 0.562 121.093 120.500 0.052 0.000 2.669 4 R HA 0.038 4.378 4.340 -0.000 0.000 0.283 4 R C -1.816 174.545 176.300 0.101 0.000 0.851 4 R CA 0.139 56.275 56.100 0.060 0.000 1.126 4 R CB -0.004 30.322 30.300 0.042 0.000 0.883 4 R HN 0.192 nan 8.270 nan 0.000 0.418 5 P HA 0.050 nan 4.420 nan 0.000 0.268 5 P C -1.013 176.185 177.300 -0.170 0.000 1.205 5 P CA 0.130 63.154 63.100 -0.127 0.000 0.771 5 P CB 0.361 32.016 31.700 -0.075 0.000 0.858 6 W N 1.872 122.735 121.300 -0.728 0.000 3.167 6 W HA 0.606 5.266 4.660 0.000 0.000 0.324 6 W C -2.445 173.451 176.519 -1.039 0.000 1.230 6 W CA -1.060 55.912 57.345 -0.623 0.000 1.184 6 W CB 0.401 29.685 29.460 -0.293 0.000 1.414 6 W HN 0.146 nan 8.180 nan 0.000 0.551 7 F N 2.876 122.879 119.950 0.088 0.000 2.562 7 F HA 0.548 5.075 4.527 -0.000 0.000 0.319 7 F C -0.820 175.064 175.800 0.139 0.000 1.154 7 F CA -0.931 57.034 58.000 -0.059 0.000 0.931 7 F CB 1.890 40.929 39.000 0.065 0.000 1.198 7 F HN 0.177 nan 8.300 nan 0.000 0.444 8 L N 3.068 124.412 121.223 0.200 0.000 2.381 8 L HA 0.676 5.016 4.340 -0.000 0.000 0.274 8 L C -0.928 176.177 176.870 0.391 0.000 0.988 8 L CA -0.515 54.518 54.840 0.322 0.000 0.824 8 L CB 1.783 44.091 42.059 0.414 0.000 1.263 8 L HN 0.596 nan 8.230 nan 0.000 0.410 9 E N 3.873 124.318 120.200 0.409 0.000 2.092 9 E HA 0.373 4.723 4.350 -0.000 0.000 0.271 9 E C -2.128 174.753 176.600 0.468 0.000 0.919 9 E CA -0.255 56.418 56.400 0.455 0.000 0.760 9 E CB 0.807 30.726 29.700 0.365 0.000 1.106 9 E HN 0.449 nan 8.360 nan 0.000 0.408 10 Y N 4.458 124.965 120.300 0.346 0.000 2.406 10 Y HA 0.551 5.101 4.550 -0.000 0.000 0.340 10 Y C -1.683 174.415 175.900 0.331 0.000 0.975 10 Y CA -1.899 56.366 58.100 0.275 0.000 1.056 10 Y CB 1.219 39.797 38.460 0.197 0.000 1.210 10 Y HN 0.718 nan 8.280 nan 0.000 0.448 11 C N 7.452 126.806 119.300 0.090 0.000 2.441 11 C HA 0.685 5.145 4.460 -0.000 0.000 0.318 11 C C -1.421 173.432 174.990 -0.229 0.000 1.222 11 C CA -0.693 58.209 59.018 -0.195 0.000 1.474 11 C CB 0.379 27.934 27.740 -0.307 0.000 2.125 11 C HN 0.922 nan 8.230 nan 0.000 0.479 12 K N 4.230 124.505 120.400 -0.209 0.000 2.450 12 K HA 0.431 4.751 4.320 -0.000 0.000 0.257 12 K C -0.713 175.865 176.600 -0.038 0.000 0.953 12 K CA -0.050 56.178 56.287 -0.098 0.000 0.844 12 K CB 1.831 34.293 32.500 -0.064 0.000 1.103 12 K HN 0.654 nan 8.250 nan 0.000 0.429 13 S N 2.940 118.632 115.700 -0.014 0.000 2.423 13 S HA 0.164 4.634 4.470 -0.000 0.000 0.317 13 S C -0.662 173.954 174.600 0.028 0.000 1.065 13 S CA -0.746 57.462 58.200 0.014 0.000 1.111 13 S CB 0.548 63.758 63.200 0.016 0.000 0.968 13 S HN 0.430 nan 8.310 nan 0.000 0.474 14 E N 1.568 121.790 120.200 0.038 0.000 2.156 14 E HA 0.320 4.670 4.350 -0.000 0.000 0.279 14 E C -0.961 175.589 176.600 -0.084 0.000 0.965 14 E CA -0.597 55.784 56.400 -0.032 0.000 0.789 14 E CB 1.026 30.727 29.700 0.003 0.000 1.098 14 E HN 0.426 nan 8.360 nan 0.000 0.397 15 c N 3.734 122.211 118.600 -0.204 0.000 2.255 15 c HA 0.244 4.814 4.570 -0.000 0.000 0.326 15 c C -0.057 173.602 174.090 -0.718 0.000 1.258 15 c CA -0.698 55.405 56.329 -0.376 0.000 1.676 15 c CB -0.712 41.622 42.510 -0.293 0.000 2.314 15 c HN 0.676 nan 8.230 nan 0.000 0.509 16 H N 2.924 121.649 119.070 -0.575 0.000 2.597 16 H HA 0.251 4.807 4.556 -0.000 0.000 0.303 16 H C -0.840 174.014 175.328 -0.791 0.000 1.057 16 H CA 0.005 55.699 56.048 -0.590 0.000 1.261 16 H CB 0.640 30.118 29.762 -0.473 0.000 1.397 16 H HN 0.569 nan 8.280 nan 0.000 0.461 17 F N 2.935 122.759 119.950 -0.211 0.000 2.335 17 F HA 0.114 4.641 4.527 0.000 0.000 0.365 17 F C 0.559 176.228 175.800 -0.217 0.000 1.122 17 F CA -0.626 57.260 58.000 -0.191 0.000 1.151 17 F CB 0.335 39.219 39.000 -0.193 0.000 1.282 17 F HN 0.544 nan 8.300 nan 0.000 0.513 18 Y N 0.820 121.181 120.300 0.103 0.000 2.516 18 Y HA -0.027 4.523 4.550 -0.000 0.000 0.291 18 Y C 1.107 177.048 175.900 0.069 0.000 1.131 18 Y CA 0.408 58.554 58.100 0.075 0.000 1.281 18 Y CB 0.065 38.545 38.460 0.034 0.000 1.013 18 Y HN 0.528 nan 8.280 nan 0.000 0.554 19 N N -0.379 118.428 118.700 0.178 0.000 3.211 19 N HA 0.231 4.971 4.740 -0.000 0.000 0.183 19 N C -0.023 175.502 175.510 0.025 0.000 1.447 19 N CA 0.647 53.760 53.050 0.105 0.000 0.840 19 N CB -0.316 38.232 38.487 0.102 0.000 1.611 19 N HN 0.335 nan 8.380 nan 0.000 0.610 20 G N 1.059 109.816 108.800 -0.072 0.000 2.566 20 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.280 20 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.280 20 G C 0.969 175.613 174.900 -0.426 0.000 1.225 20 G CA 0.897 45.722 45.100 -0.458 0.000 0.966 20 G HN 1.063 nan 8.290 nan 0.000 0.560 21 T N -1.715 112.624 114.554 -0.358 0.000 3.088 21 T HA 0.116 4.466 4.350 -0.000 0.000 0.259 21 T C 2.025 176.733 174.700 0.013 0.000 1.122 21 T CA 1.745 63.785 62.100 -0.100 0.000 1.095 21 T CB 0.102 68.948 68.868 -0.036 0.000 0.930 21 T HN 0.537 nan 8.240 nan 0.000 0.508 22 Q N 1.606 121.411 119.800 0.009 0.000 2.096 22 Q HA 0.019 4.359 4.340 -0.000 0.000 0.204 22 Q C 0.582 176.615 176.000 0.055 0.000 0.982 22 Q CA 1.311 57.135 55.803 0.035 0.000 0.850 22 Q CB -0.048 28.711 28.738 0.034 0.000 0.901 22 Q HN 0.650 nan 8.270 nan 0.000 0.422 23 R N -0.222 120.333 120.500 0.091 0.000 2.500 23 R HA 0.555 4.895 4.340 -0.000 0.000 0.299 23 R C -1.282 175.130 176.300 0.186 0.000 1.038 23 R CA -0.295 55.879 56.100 0.123 0.000 0.903 23 R CB 2.088 32.467 30.300 0.131 0.000 1.177 23 R HN -0.185 nan 8.270 nan 0.000 0.455 24 V N 2.525 122.512 119.914 0.122 0.000 2.789 24 V HA 0.560 4.680 4.120 -0.000 0.000 0.311 24 V C -0.513 175.609 176.094 0.048 0.000 1.073 24 V CA -0.969 61.350 62.300 0.031 0.000 0.921 24 V CB 2.403 34.199 31.823 -0.045 0.000 1.009 24 V HN 0.662 nan 8.190 nan 0.000 0.426 25 R N 3.042 123.559 120.500 0.029 0.000 2.561 25 R HA 0.743 5.083 4.340 -0.000 0.000 0.297 25 R C -1.788 174.528 176.300 0.027 0.000 0.969 25 R CA -0.686 55.451 56.100 0.062 0.000 0.879 25 R CB 1.747 32.143 30.300 0.160 0.000 1.178 25 R HN 0.622 nan 8.270 nan 0.000 0.445 26 L N 5.168 126.417 121.223 0.043 0.000 2.295 26 L HA 0.552 4.892 4.340 -0.000 0.000 0.285 26 L C -1.767 175.175 176.870 0.120 0.000 1.035 26 L CA -0.583 54.305 54.840 0.080 0.000 0.806 26 L CB 1.502 43.625 42.059 0.107 0.000 1.214 26 L HN 0.685 nan 8.230 nan 0.000 0.426 27 L N 6.347 127.662 121.223 0.152 0.000 2.415 27 L HA 0.566 4.906 4.340 -0.000 0.000 0.268 27 L C -1.263 175.693 176.870 0.142 0.000 0.984 27 L CA -0.213 54.708 54.840 0.134 0.000 0.853 27 L CB 1.754 43.883 42.059 0.116 0.000 1.215 27 L HN 0.417 nan 8.230 nan 0.000 0.419 28 V N 5.494 125.514 119.914 0.177 0.000 2.439 28 V HA 0.589 4.709 4.120 -0.000 0.000 0.282 28 V C 0.016 176.192 176.094 0.137 0.000 1.039 28 V CA -0.498 61.888 62.300 0.143 0.000 0.913 28 V CB 1.451 33.404 31.823 0.216 0.000 0.983 28 V HN 0.665 nan 8.190 nan 0.000 0.460 29 R N 3.887 124.394 120.500 0.012 0.000 2.476 29 R HA 0.540 4.880 4.340 -0.000 0.000 0.305 29 R C -1.749 174.420 176.300 -0.217 0.000 0.965 29 R CA -0.631 55.422 56.100 -0.077 0.000 0.867 29 R CB 1.832 32.087 30.300 -0.075 0.000 1.176 29 R HN 0.608 nan 8.270 nan 0.000 0.447 30 Y N 2.395 122.596 120.300 -0.166 0.000 2.342 30 Y HA 0.460 5.010 4.550 0.000 0.000 0.334 30 Y C -0.357 175.407 175.900 -0.226 0.000 1.067 30 Y CA -0.400 57.687 58.100 -0.021 0.000 1.128 30 Y CB 1.147 39.675 38.460 0.114 0.000 1.200 30 Y HN 0.387 nan 8.280 nan 0.000 0.464 31 F N 2.358 122.467 119.950 0.266 0.000 2.551 31 F HA 0.371 4.898 4.527 -0.000 0.000 0.316 31 F C -1.117 174.913 175.800 0.384 0.000 1.089 31 F CA -1.391 56.778 58.000 0.281 0.000 0.915 31 F CB 1.447 40.608 39.000 0.268 0.000 1.186 31 F HN 0.302 nan 8.300 nan 0.000 0.456 32 Y N 4.701 125.216 120.300 0.358 0.000 2.332 32 Y HA 0.416 4.966 4.550 -0.000 0.000 0.326 32 Y C 0.257 176.267 175.900 0.184 0.000 0.978 32 Y CA -1.123 57.124 58.100 0.244 0.000 1.205 32 Y CB 0.080 38.627 38.460 0.144 0.000 1.131 32 Y HN 0.773 nan 8.280 nan 0.000 0.462 33 N N 2.678 121.226 118.700 -0.254 0.000 1.504 33 N HA -0.343 4.397 4.740 -0.000 0.000 0.155 33 N C 0.454 176.038 175.510 0.124 0.000 0.736 33 N CA 2.230 55.059 53.050 -0.370 0.000 1.095 33 N CB -0.944 36.974 38.487 -0.949 0.000 1.315 33 N HN 0.727 nan 8.380 nan 0.000 0.467 34 L N 1.225 122.497 121.223 0.082 0.000 2.607 34 L HA 0.237 4.577 4.340 -0.000 0.000 0.228 34 L C 0.718 177.733 176.870 0.242 0.000 1.123 34 L CA 0.166 55.136 54.840 0.217 0.000 0.890 34 L CB -0.099 42.069 42.059 0.181 0.000 1.103 34 L HN 0.362 nan 8.230 nan 0.000 0.468 35 E N 1.682 122.024 120.200 0.237 0.000 2.145 35 E HA 0.141 4.491 4.350 -0.000 0.000 0.270 35 E C -0.633 176.122 176.600 0.258 0.000 0.906 35 E CA -0.529 56.012 56.400 0.235 0.000 0.761 35 E CB 1.259 31.052 29.700 0.155 0.000 1.116 35 E HN 0.091 nan 8.360 nan 0.000 0.408 36 E N 3.481 123.777 120.200 0.160 0.000 2.299 36 E HA 0.003 4.353 4.350 -0.000 0.000 0.272 36 E C 0.107 176.657 176.600 -0.083 0.000 1.043 36 E CA 0.149 56.408 56.400 -0.235 0.000 0.895 36 E CB 0.432 29.922 29.700 -0.350 0.000 1.011 36 E HN 0.657 nan 8.360 nan 0.000 0.432 37 N N 4.038 122.702 118.700 -0.059 0.000 2.193 37 N HA 0.140 4.880 4.740 -0.000 0.000 0.210 37 N C -0.741 174.771 175.510 0.003 0.000 1.215 37 N CA -0.358 52.694 53.050 0.004 0.000 0.901 37 N CB 0.568 39.084 38.487 0.048 0.000 1.060 37 N HN 0.307 nan 8.380 nan 0.000 0.508 38 L N -0.350 120.897 121.223 0.040 0.000 2.466 38 L HA 0.601 4.941 4.340 -0.000 0.000 0.258 38 L C -1.618 175.395 176.870 0.238 0.000 0.973 38 L CA -0.613 54.302 54.840 0.126 0.000 0.826 38 L CB 2.174 44.274 42.059 0.068 0.000 1.372 38 L HN 0.157 nan 8.230 nan 0.000 0.409 39 R N 2.777 123.446 120.500 0.281 0.000 2.668 39 R HA 0.567 4.907 4.340 -0.000 0.000 0.272 39 R C -2.178 174.294 176.300 0.287 0.000 1.019 39 R CA -0.609 55.643 56.100 0.255 0.000 0.894 39 R CB 1.804 32.156 30.300 0.086 0.000 1.228 39 R HN 0.602 nan 8.270 nan 0.000 0.460 40 F N 3.572 123.559 119.950 0.062 0.000 2.500 40 F HA 0.321 4.848 4.527 -0.000 0.000 0.349 40 F C -1.125 174.596 175.800 -0.132 0.000 1.127 40 F CA -0.710 57.170 58.000 -0.200 0.000 0.998 40 F CB 1.238 39.920 39.000 -0.531 0.000 1.237 40 F HN 0.379 nan 8.300 nan 0.000 0.439 41 D N 3.323 123.376 120.400 -0.578 0.000 2.329 41 D HA 0.139 4.779 4.640 -0.000 0.000 0.232 41 D C 1.042 176.971 176.300 -0.619 0.000 1.088 41 D CA 0.027 53.794 54.000 -0.388 0.000 0.835 41 D CB 1.899 42.544 40.800 -0.259 0.000 1.078 41 D HN 0.566 nan 8.370 nan 0.000 0.495 42 S N 2.792 118.303 115.700 -0.315 0.000 2.440 42 S HA -0.199 4.271 4.470 -0.000 0.000 0.238 42 S C 1.064 175.542 174.600 -0.204 0.000 1.010 42 S CA 0.860 58.942 58.200 -0.197 0.000 0.972 42 S CB 0.024 63.242 63.200 0.030 0.000 0.774 42 S HN 0.481 nan 8.310 nan 0.000 0.501 43 D N 0.920 121.207 120.400 -0.188 0.000 2.312 43 D HA 0.077 4.717 4.640 -0.000 0.000 0.211 43 D C 1.885 178.080 176.300 -0.175 0.000 0.964 43 D CA 0.573 54.486 54.000 -0.144 0.000 0.877 43 D CB 0.037 40.768 40.800 -0.115 0.000 0.924 43 D HN 0.411 nan 8.370 nan 0.000 0.515 44 V N -0.302 119.451 119.914 -0.268 0.000 2.426 44 V HA 0.147 4.267 4.120 -0.000 0.000 0.242 44 V C 1.928 177.865 176.094 -0.262 0.000 1.036 44 V CA 1.294 63.444 62.300 -0.250 0.000 1.044 44 V CB -0.242 31.410 31.823 -0.286 0.000 0.688 44 V HN 0.337 nan 8.190 nan 0.000 0.462 45 G N 0.131 108.667 108.800 -0.441 0.000 2.175 45 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.244 45 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.244 45 G C -0.021 174.773 174.900 -0.177 0.000 0.982 45 G CA 0.304 45.242 45.100 -0.270 0.000 0.641 45 G HN 0.529 nan 8.290 nan 0.000 0.527 46 E N -1.340 118.648 120.200 -0.354 0.000 2.433 46 E HA 0.585 4.935 4.350 -0.000 0.000 0.278 46 E C -0.946 175.586 176.600 -0.113 0.000 0.976 46 E CA -1.101 55.273 56.400 -0.043 0.000 0.793 46 E CB 1.265 31.000 29.700 0.057 0.000 1.311 46 E HN 0.023 nan 8.360 nan 0.000 0.460 47 F N 1.128 121.243 119.950 0.275 0.000 2.418 47 F HA 0.323 4.850 4.527 -0.000 0.000 0.341 47 F C 0.794 176.658 175.800 0.107 0.000 1.120 47 F CA -0.033 58.133 58.000 0.277 0.000 1.232 47 F CB 0.620 39.844 39.000 0.373 0.000 1.175 47 F HN -0.048 nan 8.300 nan 0.000 0.569 48 R N 1.630 122.278 120.500 0.246 0.000 2.538 48 R HA 0.544 4.884 4.340 -0.000 0.000 0.292 48 R C -0.880 175.482 176.300 0.103 0.000 1.008 48 R CA -1.087 55.083 56.100 0.116 0.000 0.896 48 R CB 1.775 32.094 30.300 0.033 0.000 1.187 48 R HN 0.718 nan 8.270 nan 0.000 0.440 49 A N 2.177 125.030 122.820 0.055 0.000 2.462 49 A HA 0.269 4.589 4.320 -0.000 0.000 0.243 49 A C 0.980 178.573 177.584 0.015 0.000 1.076 49 A CA -0.237 51.812 52.037 0.019 0.000 0.773 49 A CB 0.506 19.499 19.000 -0.013 0.000 1.010 49 A HN 0.498 nan 8.150 nan 0.000 0.493 50 V N 1.640 121.559 119.914 0.009 0.000 3.085 50 V HA 0.098 4.218 4.120 -0.000 0.000 0.245 50 V C 1.206 177.302 176.094 0.003 0.000 1.114 50 V CA 1.774 64.076 62.300 0.003 0.000 1.108 50 V CB -0.320 31.496 31.823 -0.011 0.000 0.798 50 V HN 1.093 nan 8.190 nan 0.000 0.471 51 T N -4.166 110.389 114.554 0.002 0.000 2.865 51 T HA 0.380 4.730 4.350 -0.000 0.000 0.294 51 T C 0.446 175.140 174.700 -0.010 0.000 1.119 51 T CA -0.549 61.555 62.100 0.006 0.000 1.007 51 T CB 2.190 71.072 68.868 0.024 0.000 1.225 51 T HN -0.085 nan 8.240 nan 0.000 0.515 52 E N 0.012 120.206 120.200 -0.011 0.000 2.265 52 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 52 E C 1.743 178.315 176.600 -0.048 0.000 0.996 52 E CA 0.510 56.893 56.400 -0.028 0.000 0.832 52 E CB -0.326 29.362 29.700 -0.021 0.000 0.756 52 E HN 0.516 nan 8.360 nan 0.000 0.491 53 L N 0.134 121.336 121.223 -0.035 0.000 2.191 53 L HA -0.024 4.316 4.340 -0.000 0.000 0.212 53 L C 1.916 178.718 176.870 -0.113 0.000 1.103 53 L CA 1.693 56.496 54.840 -0.062 0.000 0.769 53 L CB -0.455 41.598 42.059 -0.009 0.000 0.908 53 L HN 0.119 nan 8.230 nan 0.000 0.438 54 G N -2.173 106.567 108.800 -0.099 0.000 3.088 54 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.217 54 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.217 54 G C 1.655 176.442 174.900 -0.188 0.000 1.159 54 G CA 0.076 45.080 45.100 -0.161 0.000 0.760 54 G HN 0.255 nan 8.290 nan 0.000 0.550 55 R N 0.885 121.304 120.500 -0.134 0.000 2.091 55 R HA -0.072 4.268 4.340 -0.000 0.000 0.238 55 R C -0.367 175.826 176.300 -0.177 0.000 1.136 55 R CA 1.509 57.536 56.100 -0.122 0.000 0.959 55 R CB -0.620 29.633 30.300 -0.080 0.000 0.856 55 R HN 0.249 nan 8.270 nan 0.000 0.437 56 P HA -0.126 nan 4.420 nan 0.000 0.216 56 P C 0.234 177.301 177.300 -0.389 0.000 1.150 56 P CA 1.343 64.295 63.100 -0.247 0.000 0.837 56 P CB -0.029 31.531 31.700 -0.233 0.000 0.786 57 D N -0.666 119.397 120.400 -0.562 0.000 2.149 57 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 57 D C 1.987 177.769 176.300 -0.864 0.000 0.972 57 D CA 1.338 54.707 54.000 -1.051 0.000 0.835 57 D CB -0.636 39.337 40.800 -1.378 0.000 0.966 57 D HN 0.069 nan 8.370 nan 0.000 0.476 58 A N 1.699 124.263 122.820 -0.428 0.000 1.865 58 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 58 A C 2.107 179.666 177.584 -0.041 0.000 1.191 58 A CA 1.565 53.538 52.037 -0.106 0.000 0.623 58 A CB -0.632 18.376 19.000 0.013 0.000 0.826 58 A HN 0.194 nan 8.150 nan 0.000 0.444 59 E N -0.476 119.670 120.200 -0.091 0.000 2.058 59 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 59 E C 2.050 178.630 176.600 -0.034 0.000 0.997 59 E CA 1.265 57.642 56.400 -0.039 0.000 0.801 59 E CB -0.300 29.363 29.700 -0.061 0.000 0.746 59 E HN 0.677 nan 8.360 nan 0.000 0.450 60 N N 0.623 119.239 118.700 -0.141 0.000 2.058 60 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 60 N C 1.440 177.010 175.510 0.100 0.000 1.037 60 N CA 1.432 54.424 53.050 -0.097 0.000 0.848 60 N CB -0.253 38.080 38.487 -0.256 0.000 1.021 60 N HN 0.193 nan 8.380 nan 0.000 0.422 61 W N 0.977 122.243 121.300 -0.057 0.000 2.402 61 W HA 0.135 4.795 4.660 -0.000 0.000 0.286 61 W C 1.668 178.337 176.519 0.249 0.000 1.221 61 W CA 0.307 57.698 57.345 0.076 0.000 1.257 61 W CB -1.274 28.115 29.460 -0.119 0.000 1.120 61 W HN 0.177 nan 8.180 nan 0.000 0.551 62 N N 0.052 119.001 118.700 0.416 0.000 2.520 62 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 62 N C 1.530 177.179 175.510 0.231 0.000 1.068 62 N CA 1.452 54.710 53.050 0.347 0.000 0.911 62 N CB -0.466 38.181 38.487 0.266 0.000 0.961 62 N HN 0.106 nan 8.380 nan 0.000 0.446 63 S N -0.967 114.851 115.700 0.196 0.000 2.597 63 S HA 0.181 4.651 4.470 -0.000 0.000 0.224 63 S C 0.366 175.053 174.600 0.147 0.000 0.955 63 S CA -0.376 57.905 58.200 0.136 0.000 0.933 63 S CB 0.111 63.364 63.200 0.088 0.000 0.788 63 S HN 0.106 nan 8.310 nan 0.000 0.488 64 Q N 2.096 122.022 119.800 0.211 0.000 2.607 64 Q HA 0.295 4.635 4.340 -0.000 0.000 0.247 64 Q C -1.971 174.153 176.000 0.207 0.000 1.033 64 Q CA -2.370 53.553 55.803 0.201 0.000 0.769 64 Q CB 1.744 30.625 28.738 0.239 0.000 1.169 64 Q HN 0.252 nan 8.270 nan 0.000 0.508 65 P HA -0.254 nan 4.420 nan 0.000 0.217 65 P C 0.548 177.912 177.300 0.107 0.000 1.151 65 P CA 1.445 64.613 63.100 0.114 0.000 0.849 65 P CB 0.511 32.260 31.700 0.081 0.000 0.787 66 E N -0.710 119.558 120.200 0.113 0.000 2.051 66 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 66 E C 2.030 178.714 176.600 0.140 0.000 0.991 66 E CA 0.865 57.325 56.400 0.101 0.000 0.799 66 E CB -1.136 28.618 29.700 0.089 0.000 0.748 66 E HN 0.279 nan 8.360 nan 0.000 0.449 67 F N 1.640 121.591 119.950 0.002 0.000 2.146 67 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 67 F C 2.216 178.020 175.800 0.006 0.000 1.096 67 F CA 0.888 58.869 58.000 -0.031 0.000 1.275 67 F CB -0.455 38.503 39.000 -0.071 0.000 1.008 67 F HN -0.095 nan 8.300 nan 0.000 0.480 68 L N -0.073 121.164 121.223 0.023 0.000 2.042 68 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 68 L C 2.540 179.360 176.870 -0.083 0.000 1.076 68 L CA 1.419 56.235 54.840 -0.040 0.000 0.749 68 L CB -0.628 41.504 42.059 0.122 0.000 0.893 68 L HN 0.072 nan 8.230 nan 0.000 0.432 69 E N -0.347 119.839 120.200 -0.024 0.000 2.110 69 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 69 E C 1.953 178.510 176.600 -0.071 0.000 0.988 69 E CA 1.031 57.417 56.400 -0.023 0.000 0.804 69 E CB -0.212 29.492 29.700 0.008 0.000 0.745 69 E HN 0.527 nan 8.360 nan 0.000 0.458 70 Q N 0.625 120.365 119.800 -0.101 0.000 2.084 70 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 70 Q C 1.697 177.558 176.000 -0.232 0.000 0.978 70 Q CA 1.194 56.924 55.803 -0.122 0.000 0.844 70 Q CB 0.164 28.861 28.738 -0.068 0.000 0.898 70 Q HN -0.044 nan 8.270 nan 0.000 0.426 71 K N 0.779 120.912 120.400 -0.445 0.000 2.026 71 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 71 K C 2.140 178.494 176.600 -0.410 0.000 1.048 71 K CA 1.336 57.228 56.287 -0.659 0.000 0.929 71 K CB -0.385 31.346 32.500 -1.282 0.000 0.713 71 K HN 0.282 nan 8.250 nan 0.000 0.439 72 R N 0.489 120.879 120.500 -0.184 0.000 2.127 72 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 72 R C 2.170 178.474 176.300 0.007 0.000 1.134 72 R CA 1.335 57.462 56.100 0.045 0.000 0.975 72 R CB -0.318 30.022 30.300 0.067 0.000 0.865 72 R HN 0.197 nan 8.270 nan 0.000 0.447 73 A N 0.786 123.582 122.820 -0.039 0.000 2.123 73 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 73 A C 1.619 179.194 177.584 -0.015 0.000 1.152 73 A CA 0.636 52.662 52.037 -0.018 0.000 0.728 73 A CB -0.075 18.911 19.000 -0.023 0.000 0.814 73 A HN 0.276 nan 8.150 nan 0.000 0.464 74 E N 0.048 120.220 120.200 -0.047 0.000 2.204 74 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 74 E C 1.660 178.276 176.600 0.027 0.000 0.990 74 E CA 1.136 57.521 56.400 -0.025 0.000 0.821 74 E CB -0.244 29.414 29.700 -0.071 0.000 0.750 74 E HN 0.462 nan 8.360 nan 0.000 0.477 75 V N 1.723 121.659 119.914 0.037 0.000 2.688 75 V HA -0.239 3.881 4.120 -0.000 0.000 0.256 75 V C 1.465 177.608 176.094 0.081 0.000 1.084 75 V CA 1.708 64.041 62.300 0.056 0.000 1.103 75 V CB -0.375 31.479 31.823 0.053 0.000 0.688 75 V HN 0.224 nan 8.190 nan 0.000 0.480 76 D N 0.019 120.460 120.400 0.069 0.000 2.490 76 D HA -0.038 4.602 4.640 -0.000 0.000 0.244 76 D C 2.393 178.753 176.300 0.100 0.000 0.979 76 D CA 1.692 55.743 54.000 0.085 0.000 0.924 76 D CB -0.185 40.650 40.800 0.058 0.000 1.075 76 D HN 0.605 nan 8.370 nan 0.000 0.488 77 T N -1.216 113.372 114.554 0.056 0.000 3.055 77 T HA 0.044 4.394 4.350 -0.000 0.000 0.265 77 T C 1.853 176.579 174.700 0.044 0.000 1.111 77 T CA 0.618 62.729 62.100 0.019 0.000 1.118 77 T CB 0.075 68.920 68.868 -0.038 0.000 0.909 77 T HN -0.072 nan 8.240 nan 0.000 0.501 78 V N -0.440 119.537 119.914 0.105 0.000 3.001 78 V HA 0.106 4.226 4.120 -0.000 0.000 0.228 78 V C 2.851 179.090 176.094 0.241 0.000 1.204 78 V CA 0.186 62.578 62.300 0.153 0.000 1.247 78 V CB -0.629 31.255 31.823 0.101 0.000 1.093 78 V HN 0.476 nan 8.190 nan 0.000 0.504 79 c N 0.920 119.654 118.600 0.224 0.000 2.440 79 c HA -0.161 4.409 4.570 -0.000 0.000 0.282 79 c C 2.937 177.305 174.090 0.463 0.000 1.223 79 c CA 1.449 57.982 56.329 0.339 0.000 1.744 79 c CB -1.121 41.488 42.510 0.165 0.000 2.061 79 c HN 0.478 nan 8.230 nan 0.000 0.456 80 R N -0.484 120.222 120.500 0.343 0.000 2.096 80 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 80 R C 2.090 178.523 176.300 0.223 0.000 1.127 80 R CA 1.850 58.126 56.100 0.294 0.000 0.968 80 R CB -0.663 29.753 30.300 0.194 0.000 0.861 80 R HN 0.733 nan 8.270 nan 0.000 0.440 81 H N 1.285 120.428 119.070 0.122 0.000 2.293 81 H HA -0.055 4.501 4.556 0.000 0.000 0.300 81 H C 1.717 177.045 175.328 -0.000 0.000 1.082 81 H CA 1.960 58.041 56.048 0.053 0.000 1.308 81 H CB -0.030 29.753 29.762 0.035 0.000 1.375 81 H HN 0.094 nan 8.280 nan 0.000 0.495 82 N N -0.468 118.235 118.700 0.005 0.000 2.244 82 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 82 N C 1.706 177.018 175.510 -0.330 0.000 1.016 82 N CA 1.096 53.999 53.050 -0.245 0.000 0.866 82 N CB -0.647 37.853 38.487 0.022 0.000 0.980 82 N HN 0.457 nan 8.380 nan 0.000 0.430 83 Y N 2.282 122.501 120.300 -0.135 0.000 2.128 83 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 83 Y C 2.071 177.840 175.900 -0.218 0.000 1.154 83 Y CA 1.729 59.691 58.100 -0.229 0.000 1.149 83 Y CB -0.112 38.052 38.460 -0.493 0.000 0.976 83 Y HN 0.108 nan 8.280 nan 0.000 0.505 84 E N 0.007 120.183 120.200 -0.040 0.000 2.130 84 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 84 E C 2.153 178.632 176.600 -0.202 0.000 0.998 84 E CA 1.739 58.087 56.400 -0.086 0.000 0.806 84 E CB -0.292 29.363 29.700 -0.075 0.000 0.738 84 E HN 0.572 nan 8.360 nan 0.000 0.459 85 I N 0.111 120.475 120.570 -0.343 0.000 2.193 85 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 85 I C 1.873 177.890 176.117 -0.167 0.000 1.084 85 I CA 0.920 62.027 61.300 -0.322 0.000 1.365 85 I CB -0.176 37.501 38.000 -0.539 0.000 1.064 85 I HN 0.017 nan 8.210 nan 0.000 0.410 86 F N 0.813 120.659 119.950 -0.174 0.000 2.293 86 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 86 F C 2.104 177.593 175.800 -0.518 0.000 1.086 86 F CA 1.064 58.797 58.000 -0.446 0.000 1.375 86 F CB -1.100 37.607 39.000 -0.488 0.000 1.045 86 F HN 0.152 nan 8.300 nan 0.000 0.516 87 D N -0.061 120.121 120.400 -0.363 0.000 2.309 87 D HA -0.158 4.482 4.640 -0.000 0.000 0.212 87 D C 1.708 177.934 176.300 -0.123 0.000 0.968 87 D CA 0.941 54.725 54.000 -0.359 0.000 0.882 87 D CB -0.225 40.373 40.800 -0.337 0.000 0.918 87 D HN 0.050 nan 8.370 nan 0.000 0.503 88 N N -0.949 117.750 118.700 -0.001 0.000 2.416 88 N HA -0.016 4.724 4.740 -0.000 0.000 0.177 88 N C 0.815 176.460 175.510 0.225 0.000 1.036 88 N CA 0.705 53.822 53.050 0.111 0.000 0.901 88 N CB 0.199 38.767 38.487 0.135 0.000 0.976 88 N HN 0.476 nan 8.380 nan 0.000 0.444 89 F N -2.881 117.034 119.950 -0.059 0.000 2.897 89 F HA 0.394 4.921 4.527 -0.000 0.000 0.364 89 F C 1.303 177.044 175.800 -0.098 0.000 0.940 89 F CA -0.348 57.607 58.000 -0.075 0.000 1.106 89 F CB -0.202 38.743 39.000 -0.091 0.000 1.034 89 F HN -0.237 nan 8.300 nan 0.000 0.583 90 L N 0.329 121.133 121.223 -0.698 0.000 2.189 90 L HA 0.094 4.434 4.340 -0.000 0.000 0.199 90 L C 2.365 179.148 176.870 -0.146 0.000 1.074 90 L CA 0.748 55.289 54.840 -0.499 0.000 0.783 90 L CB -0.649 41.046 42.059 -0.607 0.000 0.955 90 L HN 0.014 nan 8.230 nan 0.000 0.460 91 V N 1.011 120.820 119.914 -0.175 0.000 2.324 91 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 91 V C -0.212 175.901 176.094 0.031 0.000 1.060 91 V CA 2.069 64.331 62.300 -0.063 0.000 1.042 91 V CB -1.620 30.108 31.823 -0.158 0.000 0.650 91 V HN 0.429 nan 8.190 nan 0.000 0.450 92 P HA -0.012 nan 4.420 nan 0.000 0.255 92 P C 0.613 177.969 177.300 0.093 0.000 1.248 92 P CA 0.029 63.162 63.100 0.056 0.000 0.807 92 P CB -0.109 31.613 31.700 0.037 0.000 1.150 93 R N 1.877 122.432 120.500 0.091 0.000 2.537 93 R HA 0.033 4.373 4.340 -0.000 0.000 0.281 93 R C -0.286 176.175 176.300 0.268 0.000 0.988 93 R CA 0.451 56.606 56.100 0.091 0.000 1.077 93 R CB 0.199 30.435 30.300 -0.106 0.000 0.932 93 R HN -0.030 nan 8.270 nan 0.000 0.409 94 R N 3.849 124.484 120.500 0.225 0.000 2.515 94 R HA 0.334 4.673 4.340 -0.000 0.000 0.291 94 R C -1.578 174.885 176.300 0.272 0.000 1.046 94 R CA -0.806 55.476 56.100 0.303 0.000 0.914 94 R CB 2.203 32.630 30.300 0.211 0.000 1.191 94 R HN 0.343 nan 8.270 nan 0.000 0.435 95 V N 2.774 122.905 119.914 0.362 0.000 2.443 95 V HA 0.265 4.385 4.120 -0.000 0.000 0.293 95 V C 0.157 176.389 176.094 0.229 0.000 1.021 95 V CA -0.904 61.551 62.300 0.257 0.000 0.848 95 V CB 2.143 34.116 31.823 0.250 0.000 0.998 95 V HN 0.601 nan 8.190 nan 0.000 0.424 96 E N 6.657 126.946 120.200 0.148 0.000 2.360 96 E HA 0.214 4.564 4.350 -0.000 0.000 0.269 96 E C -2.233 174.394 176.600 0.046 0.000 1.022 96 E CA -1.275 55.169 56.400 0.074 0.000 0.887 96 E CB 0.940 30.683 29.700 0.072 0.000 0.990 96 E HN 0.473 nan 8.360 nan 0.000 0.426 97 P HA 0.065 nan 4.420 nan 0.000 0.276 97 P C -0.797 176.523 177.300 0.032 0.000 1.244 97 P CA -0.450 62.668 63.100 0.030 0.000 0.801 97 P CB 0.928 32.530 31.700 -0.163 0.000 1.006 98 T N 1.071 115.670 114.554 0.075 0.000 2.756 98 T HA 0.338 4.688 4.350 -0.000 0.000 0.290 98 T C -0.028 174.705 174.700 0.055 0.000 0.985 98 T CA -0.352 61.784 62.100 0.060 0.000 0.955 98 T CB 0.442 69.354 68.868 0.074 0.000 0.930 98 T HN 0.086 nan 8.240 nan 0.000 0.451 99 V N 4.001 123.932 119.914 0.029 0.000 2.472 99 V HA 0.698 4.818 4.120 -0.000 0.000 0.290 99 V C 0.283 176.408 176.094 0.052 0.000 1.037 99 V CA -0.551 61.759 62.300 0.016 0.000 0.908 99 V CB 1.707 33.510 31.823 -0.032 0.000 0.985 99 V HN 0.942 nan 8.190 nan 0.000 0.454 100 T N 3.328 117.929 114.554 0.079 0.000 2.993 100 T HA 0.551 4.901 4.350 -0.000 0.000 0.312 100 T C -0.874 173.924 174.700 0.164 0.000 1.115 100 T CA -0.398 61.790 62.100 0.147 0.000 1.027 100 T CB 1.975 70.964 68.868 0.202 0.000 1.116 100 T HN 0.355 nan 8.240 nan 0.000 0.464 101 V N 4.163 124.200 119.914 0.205 0.000 2.628 101 V HA 0.863 4.983 4.120 -0.000 0.000 0.306 101 V C -1.252 175.018 176.094 0.294 0.000 1.045 101 V CA -0.760 61.648 62.300 0.179 0.000 0.905 101 V CB 1.265 33.240 31.823 0.254 0.000 0.997 101 V HN 0.956 nan 8.190 nan 0.000 0.436 102 Y N 3.456 123.800 120.300 0.073 0.000 2.573 102 Y HA 0.716 5.266 4.550 -0.000 0.000 0.328 102 Y C -3.268 172.534 175.900 -0.164 0.000 1.170 102 Y CA -2.541 55.570 58.100 0.018 0.000 1.078 102 Y CB 1.322 39.830 38.460 0.079 0.000 1.341 102 Y HN 0.457 nan 8.280 nan 0.000 0.459 103 P HA 0.447 nan 4.420 nan 0.000 0.276 103 P C -0.915 176.410 177.300 0.040 0.000 1.244 103 P CA -0.072 62.913 63.100 -0.192 0.000 0.801 103 P CB 1.811 33.440 31.700 -0.118 0.000 1.006 104 T N 1.503 116.024 114.554 -0.054 0.000 3.395 104 T HA 0.373 4.723 4.350 -0.000 0.000 0.330 104 T C -0.323 174.350 174.700 -0.045 0.000 1.076 104 T CA -0.602 61.504 62.100 0.010 0.000 1.070 104 T CB 1.542 70.444 68.868 0.057 0.000 1.119 104 T HN 0.412 nan 8.240 nan 0.000 0.462 105 K N 1.051 121.436 120.400 -0.026 0.000 1.646 105 K HA 0.498 4.818 4.320 -0.000 0.000 0.290 105 K C 0.016 176.596 176.600 -0.033 0.000 0.812 105 K CA -0.359 55.897 56.287 -0.050 0.000 0.389 105 K CB 0.251 32.700 32.500 -0.085 0.000 2.951 105 K HN 0.609 nan 8.250 nan 0.000 1.045 106 T N -0.839 113.686 114.554 -0.049 0.000 3.567 106 T HA 0.292 4.642 4.350 -0.000 0.000 0.314 106 T C 0.406 175.085 174.700 -0.035 0.000 0.942 106 T CA 0.139 62.218 62.100 -0.036 0.000 0.997 106 T CB 0.874 69.716 68.868 -0.043 0.000 1.205 106 T HN 0.542 nan 8.240 nan 0.000 0.518 107 Q N -0.147 119.635 119.800 -0.031 0.000 4.392 107 Q HA -0.110 4.230 4.340 -0.000 0.000 0.241 107 Q C -2.165 173.812 176.000 -0.039 0.000 2.566 107 Q CA 1.216 57.008 55.803 -0.019 0.000 0.327 107 Q CB -2.818 25.914 28.738 -0.010 0.000 0.253 107 Q HN 0.482 nan 8.270 nan 0.000 0.554 108 P HA 0.051 nan 4.420 nan 0.000 0.256 108 P C 0.397 177.623 177.300 -0.123 0.000 1.688 108 P CA 0.175 63.236 63.100 -0.066 0.000 1.162 108 P CB -0.122 31.543 31.700 -0.058 0.000 1.870 109 L N 0.383 121.533 121.223 -0.121 0.000 2.171 109 L HA -0.315 4.025 4.340 -0.000 0.000 0.216 109 L C 1.433 178.109 176.870 -0.323 0.000 1.084 109 L CA 1.640 56.363 54.840 -0.195 0.000 0.771 109 L CB -1.497 40.493 42.059 -0.114 0.000 0.890 109 L HN 0.165 nan 8.230 nan 0.000 0.437 110 E N -0.200 119.873 120.200 -0.211 0.000 3.498 110 E HA -0.368 3.982 4.350 -0.000 0.000 0.442 110 E C 0.818 177.334 176.600 -0.141 0.000 1.565 110 E CA 2.444 58.729 56.400 -0.192 0.000 1.284 110 E CB -1.480 28.060 29.700 -0.266 0.000 1.343 110 E HN 0.931 nan 8.360 nan 0.000 0.403 111 H N 2.879 121.940 119.070 -0.016 0.000 2.211 111 H HA 0.298 4.854 4.556 -0.000 0.000 0.327 111 H C 0.952 176.278 175.328 -0.004 0.000 1.722 111 H CA 0.223 56.293 56.048 0.037 0.000 1.437 111 H CB -0.586 29.243 29.762 0.112 0.000 1.716 111 H HN 0.570 nan 8.280 nan 0.000 0.618 112 H N -0.401 118.828 119.070 0.265 0.000 3.115 112 H HA -0.064 4.492 4.556 -0.000 0.000 0.324 112 H C 0.016 175.416 175.328 0.121 0.000 1.007 112 H CA 0.054 56.169 56.048 0.113 0.000 1.385 112 H CB -0.129 29.639 29.762 0.009 0.000 1.351 112 H HN 0.657 nan 8.280 nan 0.000 0.592 113 N N 1.946 120.612 118.700 -0.057 0.000 2.408 113 N HA 0.244 4.984 4.740 -0.000 0.000 0.260 113 N C -0.991 174.385 175.510 -0.223 0.000 1.242 113 N CA -0.635 52.317 53.050 -0.162 0.000 0.959 113 N CB 1.044 39.448 38.487 -0.140 0.000 1.201 113 N HN 0.541 nan 8.380 nan 0.000 0.511 114 L N 2.416 123.480 121.223 -0.264 0.000 2.406 114 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 114 L C -1.490 175.128 176.870 -0.420 0.000 0.980 114 L CA -0.676 53.982 54.840 -0.303 0.000 0.831 114 L CB 1.443 43.379 42.059 -0.204 0.000 1.253 114 L HN 0.409 nan 8.230 nan 0.000 0.406 115 L N 5.734 126.602 121.223 -0.592 0.000 2.307 115 L HA 0.687 5.027 4.340 -0.000 0.000 0.284 115 L C -0.970 175.599 176.870 -0.501 0.000 1.023 115 L CA -0.277 54.123 54.840 -0.732 0.000 0.810 115 L CB 1.874 43.257 42.059 -1.127 0.000 1.231 115 L HN 0.387 nan 8.230 nan 0.000 0.423 116 V N 4.385 124.048 119.914 -0.418 0.000 2.384 116 V HA 0.299 4.419 4.120 -0.000 0.000 0.287 116 V C -0.331 175.662 176.094 -0.169 0.000 1.020 116 V CA -0.656 61.438 62.300 -0.345 0.000 0.850 116 V CB 1.390 32.756 31.823 -0.762 0.000 0.987 116 V HN 0.890 nan 8.190 nan 0.000 0.436 117 c N 5.243 123.932 118.600 0.148 0.000 2.223 117 c HA 0.603 5.173 4.570 -0.000 0.000 0.324 117 c C 0.784 174.851 174.090 -0.038 0.000 1.196 117 c CA -0.268 56.060 56.329 -0.002 0.000 1.628 117 c CB -0.155 42.191 42.510 -0.274 0.000 2.229 117 c HN 0.926 nan 8.230 nan 0.000 0.486 118 S N 4.748 120.439 115.700 -0.015 0.000 2.438 118 S HA 0.682 5.152 4.470 -0.000 0.000 0.293 118 S C -0.700 173.945 174.600 0.075 0.000 1.141 118 S CA -0.408 57.837 58.200 0.074 0.000 1.080 118 S CB 0.573 63.897 63.200 0.206 0.000 0.978 118 S HN 0.702 nan 8.310 nan 0.000 0.479 119 V N 5.634 125.604 119.914 0.094 0.000 2.376 119 V HA 0.615 4.735 4.120 -0.000 0.000 0.287 119 V C 0.006 176.268 176.094 0.280 0.000 1.015 119 V CA -0.576 61.791 62.300 0.112 0.000 0.834 119 V CB 1.041 32.865 31.823 0.001 0.000 1.001 119 V HN 0.978 nan 8.190 nan 0.000 0.428 120 S N 1.992 117.849 115.700 0.260 0.000 2.704 120 S HA 0.726 5.196 4.470 -0.000 0.000 0.296 120 S C -0.278 174.471 174.600 0.249 0.000 1.138 120 S CA -0.425 57.926 58.200 0.252 0.000 0.875 120 S CB 1.838 65.120 63.200 0.137 0.000 1.151 120 S HN 0.805 nan 8.310 nan 0.000 0.500 121 D N -0.252 120.208 120.400 0.101 0.000 2.705 121 D HA -0.147 4.493 4.640 -0.000 0.000 0.240 121 D C -0.499 175.897 176.300 0.158 0.000 1.137 121 D CA 1.354 55.399 54.000 0.075 0.000 0.677 121 D CB -1.829 39.023 40.800 0.086 0.000 1.049 121 D HN 0.658 nan 8.370 nan 0.000 0.427 122 F N -1.369 118.644 119.950 0.104 0.000 2.631 122 F HA 0.814 5.341 4.527 -0.000 0.000 0.328 122 F C -1.125 174.875 175.800 0.334 0.000 1.067 122 F CA -1.362 56.686 58.000 0.079 0.000 0.969 122 F CB 1.438 40.314 39.000 -0.208 0.000 1.332 122 F HN -0.077 nan 8.300 nan 0.000 0.490 123 Y N 1.194 121.805 120.300 0.518 0.000 2.474 123 Y HA 0.513 5.063 4.550 -0.000 0.000 0.326 123 Y C -3.067 173.197 175.900 0.607 0.000 1.160 123 Y CA -2.222 56.219 58.100 0.568 0.000 1.056 123 Y CB 2.248 40.930 38.460 0.369 0.000 1.330 123 Y HN 0.446 nan 8.280 nan 0.000 0.447 124 P HA 0.267 nan 4.420 nan 0.000 0.293 124 P C 0.522 177.742 177.300 -0.133 0.000 1.298 124 P CA 0.488 63.240 63.100 -0.581 0.000 0.757 124 P CB 0.790 32.251 31.700 -0.399 0.000 1.262 125 G N -0.860 107.610 108.800 -0.551 0.000 2.484 125 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.218 125 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.218 125 G C 0.385 175.107 174.900 -0.297 0.000 1.130 125 G CA 0.129 44.681 45.100 -0.914 0.000 0.784 125 G HN 0.458 nan 8.290 nan 0.000 0.543 126 N N 0.658 119.237 118.700 -0.201 0.000 2.434 126 N HA 0.245 4.985 4.740 -0.000 0.000 0.268 126 N C -0.803 174.651 175.510 -0.094 0.000 1.256 126 N CA 0.534 53.497 53.050 -0.145 0.000 0.914 126 N CB 1.677 40.070 38.487 -0.156 0.000 1.088 126 N HN 0.294 nan 8.380 nan 0.000 0.478 127 I N 0.574 121.089 120.570 -0.092 0.000 2.908 127 I HA 0.196 4.366 4.170 -0.000 0.000 0.300 127 I C -1.500 174.548 176.117 -0.115 0.000 1.385 127 I CA -0.633 60.596 61.300 -0.119 0.000 1.004 127 I CB 2.248 40.049 38.000 -0.331 0.000 1.309 127 I HN 0.149 nan 8.210 nan 0.000 0.449 128 E N 5.364 125.497 120.200 -0.112 0.000 2.218 128 E HA 0.482 4.832 4.350 -0.000 0.000 0.263 128 E C -1.493 175.047 176.600 -0.098 0.000 0.879 128 E CA -0.478 55.872 56.400 -0.083 0.000 0.762 128 E CB 2.600 32.269 29.700 -0.052 0.000 1.166 128 E HN 0.298 nan 8.360 nan 0.000 0.415 129 V N 4.261 124.117 119.914 -0.096 0.000 2.380 129 V HA 0.451 4.571 4.120 -0.000 0.000 0.286 129 V C -0.031 175.992 176.094 -0.119 0.000 1.015 129 V CA -0.675 61.548 62.300 -0.128 0.000 0.834 129 V CB 1.260 33.000 31.823 -0.139 0.000 1.009 129 V HN 0.412 nan 8.190 nan 0.000 0.428 130 R N 2.882 123.314 120.500 -0.114 0.000 2.637 130 R HA 0.511 4.851 4.340 -0.000 0.000 0.291 130 R C -1.449 174.756 176.300 -0.159 0.000 0.963 130 R CA -0.559 55.469 56.100 -0.120 0.000 0.901 130 R CB 2.457 32.702 30.300 -0.091 0.000 1.160 130 R HN 0.594 nan 8.270 nan 0.000 0.457 131 W N 2.072 123.272 121.300 -0.166 0.000 2.449 131 W HA 0.424 5.084 4.660 0.000 0.000 0.331 131 W C -0.579 175.781 176.519 -0.265 0.000 1.119 131 W CA -0.231 57.077 57.345 -0.062 0.000 1.240 131 W CB 1.015 30.440 29.460 -0.059 0.000 1.251 131 W HN 0.354 nan 8.180 nan 0.000 0.576 132 F N 1.740 121.959 119.950 0.448 0.000 2.565 132 F HA 0.439 4.967 4.527 0.001 0.000 0.313 132 F C 0.017 176.011 175.800 0.323 0.000 1.091 132 F CA -1.319 56.853 58.000 0.287 0.000 0.915 132 F CB 2.005 41.108 39.000 0.171 0.000 1.208 132 F HN 0.098 nan 8.300 nan 0.000 0.453 133 R N 2.984 123.708 120.500 0.372 0.000 2.335 133 R HA 0.310 4.650 4.340 -0.000 0.000 0.302 133 R C -0.594 175.792 176.300 0.143 0.000 1.147 133 R CA -0.203 56.034 56.100 0.227 0.000 1.111 133 R CB -0.105 30.312 30.300 0.195 0.000 1.122 133 R HN 0.799 nan 8.270 nan 0.000 0.557 134 N N 2.823 121.584 118.700 0.102 0.000 2.746 134 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 134 N C 0.499 176.074 175.510 0.108 0.000 1.055 134 N CA 1.347 54.435 53.050 0.064 0.000 0.699 134 N CB -0.982 37.515 38.487 0.017 0.000 0.919 134 N HN 1.064 nan 8.380 nan 0.000 0.548 135 G N -0.809 108.090 108.800 0.164 0.000 2.189 135 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.267 135 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.267 135 G C -0.008 175.094 174.900 0.336 0.000 0.975 135 G CA 0.986 46.185 45.100 0.164 0.000 0.644 135 G HN 0.539 nan 8.290 nan 0.000 0.537 136 K N 1.047 121.637 120.400 0.316 0.000 2.292 136 K HA 0.361 4.681 4.320 -0.000 0.000 0.270 136 K C 0.134 176.840 176.600 0.178 0.000 1.062 136 K CA -0.530 55.895 56.287 0.230 0.000 0.916 136 K CB 1.528 34.105 32.500 0.128 0.000 1.166 136 K HN 0.400 nan 8.250 nan 0.000 0.458 137 E N 3.721 123.929 120.200 0.014 0.000 2.406 137 E HA -0.082 4.268 4.350 -0.000 0.000 0.258 137 E C -0.451 176.022 176.600 -0.213 0.000 1.043 137 E CA -0.045 56.059 56.400 -0.492 0.000 0.929 137 E CB 0.525 29.883 29.700 -0.570 0.000 0.969 137 E HN 0.293 nan 8.360 nan 0.000 0.462 138 E N 4.470 124.577 120.200 -0.154 0.000 2.265 138 E HA -0.011 4.339 4.350 -0.000 0.000 0.272 138 E C -0.089 176.471 176.600 -0.066 0.000 1.067 138 E CA 0.336 56.708 56.400 -0.046 0.000 0.900 138 E CB 1.014 30.724 29.700 0.015 0.000 1.017 138 E HN 0.464 nan 8.360 nan 0.000 0.431 139 K N 1.278 121.646 120.400 -0.052 0.000 2.399 139 K HA 0.137 4.457 4.320 -0.000 0.000 0.204 139 K C -0.255 176.323 176.600 -0.037 0.000 1.023 139 K CA 0.239 56.498 56.287 -0.047 0.000 1.127 139 K CB 0.769 33.243 32.500 -0.042 0.000 0.856 139 K HN 0.294 nan 8.250 nan 0.000 0.514 140 T N -1.463 113.068 114.554 -0.039 0.000 2.894 140 T HA 0.401 4.751 4.350 -0.000 0.000 0.309 140 T C 0.323 174.984 174.700 -0.065 0.000 1.208 140 T CA -0.164 61.908 62.100 -0.047 0.000 1.016 140 T CB 1.889 70.731 68.868 -0.043 0.000 1.192 140 T HN 0.181 nan 8.240 nan 0.000 0.491 141 G N 1.312 110.064 108.800 -0.079 0.000 2.157 141 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.248 141 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.248 141 G C 0.053 174.889 174.900 -0.108 0.000 0.979 141 G CA -0.464 44.573 45.100 -0.106 0.000 0.650 141 G HN 0.638 nan 8.290 nan 0.000 0.529 142 I N 1.212 121.740 120.570 -0.071 0.000 2.416 142 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 142 I C 0.516 176.615 176.117 -0.030 0.000 1.051 142 I CA -0.520 60.757 61.300 -0.039 0.000 1.375 142 I CB 1.240 39.246 38.000 0.010 0.000 1.407 142 I HN -0.098 nan 8.210 nan 0.000 0.516 143 V N 5.715 125.615 119.914 -0.023 0.000 2.483 143 V HA 0.469 4.589 4.120 -0.000 0.000 0.297 143 V C -0.000 176.100 176.094 0.010 0.000 1.027 143 V CA -0.384 61.907 62.300 -0.014 0.000 0.855 143 V CB 1.816 33.625 31.823 -0.022 0.000 0.995 143 V HN 0.866 nan 8.190 nan 0.000 0.424 144 S N 2.367 118.077 115.700 0.016 0.000 2.599 144 S HA 0.510 4.980 4.470 -0.000 0.000 0.287 144 S C 0.986 175.602 174.600 0.027 0.000 1.105 144 S CA 0.238 58.456 58.200 0.030 0.000 0.899 144 S CB 2.241 65.463 63.200 0.036 0.000 1.100 144 S HN 0.936 nan 8.310 nan 0.000 0.482 145 T N 0.428 115.004 114.554 0.037 0.000 3.081 145 T HA 0.485 4.835 4.350 -0.000 0.000 0.255 145 T C 1.298 176.021 174.700 0.039 0.000 1.113 145 T CA 0.652 62.774 62.100 0.037 0.000 1.082 145 T CB -0.934 67.963 68.868 0.047 0.000 0.939 145 T HN 1.775 nan 8.240 nan 0.000 0.506 146 G N 1.325 110.150 108.800 0.041 0.000 2.741 146 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.222 146 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.222 146 G C -0.687 174.248 174.900 0.059 0.000 1.364 146 G CA -0.455 44.668 45.100 0.038 0.000 0.866 146 G HN 0.720 nan 8.290 nan 0.000 0.555 147 L N 0.055 121.308 121.223 0.051 0.000 2.418 147 L HA 0.572 4.912 4.340 -0.000 0.000 0.274 147 L C 0.515 177.451 176.870 0.110 0.000 1.135 147 L CA -0.120 54.764 54.840 0.073 0.000 0.870 147 L CB 0.977 43.023 42.059 -0.022 0.000 1.154 147 L HN 0.659 nan 8.230 nan 0.000 0.462 148 V N 6.568 126.568 119.914 0.142 0.000 2.370 148 V HA 0.444 4.564 4.120 -0.000 0.000 0.283 148 V C 0.260 176.445 176.094 0.151 0.000 1.023 148 V CA -0.726 61.641 62.300 0.113 0.000 0.857 148 V CB 1.355 33.215 31.823 0.062 0.000 0.985 148 V HN 0.735 nan 8.190 nan 0.000 0.443 149 R N 3.928 124.477 120.500 0.083 0.000 2.221 149 R HA 0.291 4.631 4.340 -0.000 0.000 0.327 149 R C 0.516 176.699 176.300 -0.196 0.000 1.033 149 R CA -0.439 55.580 56.100 -0.136 0.000 0.887 149 R CB 0.558 30.795 30.300 -0.105 0.000 1.057 149 R HN 0.699 nan 8.270 nan 0.000 0.455 150 N N 2.815 121.346 118.700 -0.281 0.000 2.463 150 N HA 0.018 4.758 4.740 -0.000 0.000 0.181 150 N C 1.033 176.443 175.510 -0.166 0.000 1.078 150 N CA 1.005 53.947 53.050 -0.179 0.000 0.902 150 N CB 0.612 39.008 38.487 -0.152 0.000 0.970 150 N HN 0.934 nan 8.380 nan 0.000 0.451 151 G N 1.569 110.228 108.800 -0.236 0.000 2.199 151 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 151 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 151 G C 0.062 174.883 174.900 -0.131 0.000 0.982 151 G CA 0.544 45.531 45.100 -0.187 0.000 0.632 151 G HN 0.532 nan 8.290 nan 0.000 0.529 152 D N -1.685 118.656 120.400 -0.098 0.000 2.670 152 D HA 0.323 4.963 4.640 -0.000 0.000 0.255 152 D C 0.624 177.036 176.300 0.186 0.000 1.286 152 D CA -0.965 53.071 54.000 0.060 0.000 0.830 152 D CB -0.825 39.991 40.800 0.026 0.000 1.065 152 D HN 0.663 nan 8.370 nan 0.000 0.486 153 W N 0.341 121.521 121.300 -0.201 0.000 4.034 153 W HA -0.218 4.442 4.660 -0.000 0.000 0.345 153 W C -0.147 176.304 176.519 -0.114 0.000 1.308 153 W CA 0.819 58.045 57.345 -0.199 0.000 0.740 153 W CB -2.664 26.623 29.460 -0.289 0.000 2.404 153 W HN 0.328 nan 8.180 nan 0.000 1.353 154 T N -3.054 111.424 114.554 -0.126 0.000 2.900 154 T HA 0.824 5.174 4.350 -0.000 0.000 0.303 154 T C -0.637 173.785 174.700 -0.463 0.000 1.142 154 T CA -0.915 61.109 62.100 -0.126 0.000 1.007 154 T CB 2.324 71.162 68.868 -0.049 0.000 1.156 154 T HN -0.051 nan 8.240 nan 0.000 0.490 155 F N 0.683 120.346 119.950 -0.479 0.000 2.618 155 F HA 0.775 5.302 4.527 -0.000 0.000 0.332 155 F C 0.190 175.478 175.800 -0.855 0.000 1.061 155 F CA -0.729 56.840 58.000 -0.718 0.000 0.974 155 F CB 2.299 40.681 39.000 -1.030 0.000 1.310 155 F HN 0.934 nan 8.300 nan 0.000 0.491 156 Q N -0.465 119.194 119.800 -0.235 0.000 2.575 156 Q HA 0.724 5.064 4.340 -0.000 0.000 0.290 156 Q C -1.675 174.433 176.000 0.180 0.000 0.963 156 Q CA -0.994 54.821 55.803 0.020 0.000 0.783 156 Q CB 2.627 31.386 28.738 0.035 0.000 1.467 156 Q HN 0.648 nan 8.270 nan 0.000 0.402 157 T N 0.458 115.161 114.554 0.248 0.000 2.886 157 T HA 0.522 4.872 4.350 -0.000 0.000 0.330 157 T C -2.013 172.765 174.700 0.129 0.000 1.488 157 T CA -0.603 61.603 62.100 0.178 0.000 1.054 157 T CB 1.341 70.326 68.868 0.195 0.000 1.348 157 T HN 0.562 nan 8.240 nan 0.000 0.489 158 L N 3.507 124.784 121.223 0.090 0.000 2.372 158 L HA 0.699 5.039 4.340 -0.000 0.000 0.274 158 L C -0.830 176.078 176.870 0.063 0.000 0.988 158 L CA -1.093 53.787 54.840 0.067 0.000 0.833 158 L CB 2.062 44.157 42.059 0.061 0.000 1.236 158 L HN 0.392 nan 8.230 nan 0.000 0.410 159 V N 4.416 124.378 119.914 0.078 0.000 2.334 159 V HA 0.452 4.572 4.120 -0.000 0.000 0.281 159 V C 0.138 176.401 176.094 0.282 0.000 1.016 159 V CA -0.281 62.102 62.300 0.138 0.000 0.832 159 V CB 1.551 33.434 31.823 0.099 0.000 0.999 159 V HN 0.731 nan 8.190 nan 0.000 0.439 160 M N 5.495 125.179 119.600 0.139 0.000 2.404 160 M HA 0.588 5.068 4.480 -0.000 0.000 0.338 160 M C -0.979 175.211 176.300 -0.184 0.000 1.150 160 M CA -0.746 54.551 55.300 -0.005 0.000 1.016 160 M CB 2.052 34.606 32.600 -0.076 0.000 1.672 160 M HN 0.463 nan 8.290 nan 0.000 0.448 161 L N 2.917 123.801 121.223 -0.564 0.000 2.313 161 L HA 0.420 4.760 4.340 -0.000 0.000 0.283 161 L C -0.854 175.696 176.870 -0.532 0.000 1.013 161 L CA -0.082 54.326 54.840 -0.720 0.000 0.816 161 L CB 1.394 42.577 42.059 -1.461 0.000 1.236 161 L HN 0.623 nan 8.230 nan 0.000 0.419 162 E N 4.093 124.110 120.200 -0.304 0.000 2.105 162 E HA 0.533 4.883 4.350 -0.000 0.000 0.285 162 E C -0.733 175.748 176.600 -0.199 0.000 1.055 162 E CA -0.252 56.058 56.400 -0.151 0.000 0.843 162 E CB 0.645 30.365 29.700 0.034 0.000 1.067 162 E HN 0.709 nan 8.360 nan 0.000 0.398 163 T N -1.822 112.577 114.554 -0.259 0.000 2.957 163 T HA 0.246 4.596 4.350 -0.000 0.000 0.336 163 T C -0.625 173.989 174.700 -0.144 0.000 1.462 163 T CA -0.894 61.080 62.100 -0.210 0.000 1.073 163 T CB 0.969 69.609 68.868 -0.381 0.000 1.319 163 T HN 0.078 nan 8.240 nan 0.000 0.485 164 V N 3.294 123.218 119.914 0.017 0.000 2.320 164 V HA 0.362 4.482 4.120 -0.000 0.000 0.265 164 V C -1.998 174.214 176.094 0.197 0.000 1.048 164 V CA -1.478 60.864 62.300 0.069 0.000 0.865 164 V CB 0.207 32.072 31.823 0.070 0.000 1.043 164 V HN 0.793 nan 8.190 nan 0.000 0.474 165 P HA 0.035 nan 4.420 nan 0.000 0.271 165 P C -0.545 176.919 177.300 0.273 0.000 1.212 165 P CA 0.257 63.652 63.100 0.490 0.000 0.788 165 P CB 0.279 32.323 31.700 0.574 0.000 0.865 166 Q N -0.277 119.644 119.800 0.201 0.000 2.536 166 Q HA 0.113 4.453 4.340 -0.000 0.000 0.231 166 Q C 0.878 176.889 176.000 0.017 0.000 0.811 166 Q CA -0.247 55.602 55.803 0.077 0.000 0.966 166 Q CB 1.161 29.925 28.738 0.044 0.000 1.512 166 Q HN 0.520 nan 8.270 nan 0.000 0.456 167 S N 1.213 116.917 115.700 0.007 0.000 2.369 167 S HA -0.375 4.095 4.470 -0.000 0.000 0.299 167 S C 1.748 176.318 174.600 -0.051 0.000 1.123 167 S CA 2.144 60.322 58.200 -0.036 0.000 1.430 167 S CB -1.241 61.939 63.200 -0.034 0.000 1.297 167 S HN 0.902 nan 8.310 nan 0.000 0.463 168 G N 2.131 110.907 108.800 -0.041 0.000 2.513 168 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 168 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 168 G C 0.682 175.542 174.900 -0.068 0.000 1.160 168 G CA 0.901 45.975 45.100 -0.045 0.000 0.767 168 G HN 0.837 nan 8.290 nan 0.000 0.571 169 E N 0.587 120.732 120.200 -0.092 0.000 2.059 169 E HA 0.270 4.620 4.350 -0.000 0.000 0.262 169 E C -0.675 175.740 176.600 -0.308 0.000 1.230 169 E CA -0.492 55.802 56.400 -0.176 0.000 0.951 169 E CB 0.362 29.957 29.700 -0.175 0.000 1.038 169 E HN 0.031 nan 8.360 nan 0.000 0.425 170 V N 6.292 126.071 119.914 -0.224 0.000 2.481 170 V HA 0.290 4.410 4.120 -0.000 0.000 0.286 170 V C -1.158 174.850 176.094 -0.143 0.000 1.042 170 V CA -0.388 61.823 62.300 -0.148 0.000 0.928 170 V CB 0.600 32.419 31.823 -0.007 0.000 0.986 170 V HN 0.528 nan 8.190 nan 0.000 0.462 171 Y N 3.589 124.076 120.300 0.313 0.000 2.361 171 Y HA 0.672 5.222 4.550 -0.000 0.000 0.332 171 Y C 0.666 176.876 175.900 0.517 0.000 1.101 171 Y CA -0.530 57.804 58.100 0.390 0.000 1.137 171 Y CB 2.079 40.713 38.460 0.291 0.000 1.207 171 Y HN 0.572 nan 8.280 nan 0.000 0.463 172 T N 1.723 116.718 114.554 0.735 0.000 2.912 172 T HA 0.308 4.658 4.350 -0.000 0.000 0.299 172 T C -1.500 173.340 174.700 0.233 0.000 1.052 172 T CA -0.628 61.742 62.100 0.451 0.000 0.996 172 T CB 1.367 70.379 68.868 0.239 0.000 1.070 172 T HN 0.762 nan 8.240 nan 0.000 0.465 173 c N 3.595 122.059 118.600 -0.226 0.000 2.298 173 c HA 0.671 5.241 4.570 -0.000 0.000 0.323 173 c C -0.144 173.807 174.090 -0.232 0.000 1.284 173 c CA -0.334 55.622 56.329 -0.620 0.000 1.577 173 c CB -0.069 41.837 42.510 -1.007 0.000 2.249 173 c HN 0.968 nan 8.230 nan 0.000 0.497 174 Q N 4.700 124.445 119.800 -0.092 0.000 2.316 174 Q HA 0.712 5.052 4.340 -0.000 0.000 0.264 174 Q C -1.662 174.294 176.000 -0.073 0.000 0.987 174 Q CA -0.431 55.351 55.803 -0.035 0.000 0.852 174 Q CB 1.686 30.480 28.738 0.093 0.000 1.287 174 Q HN 0.676 nan 8.270 nan 0.000 0.448 175 V N 3.922 123.780 119.914 -0.093 0.000 2.487 175 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 175 V C -0.837 175.212 176.094 -0.075 0.000 1.028 175 V CA -0.635 61.598 62.300 -0.112 0.000 0.860 175 V CB 1.848 33.581 31.823 -0.149 0.000 0.991 175 V HN 0.851 nan 8.190 nan 0.000 0.427 176 E N 3.670 123.829 120.200 -0.067 0.000 2.210 176 E HA 0.598 4.948 4.350 -0.000 0.000 0.266 176 E C -1.213 175.382 176.600 -0.008 0.000 0.883 176 E CA -0.648 55.733 56.400 -0.033 0.000 0.761 176 E CB 2.357 32.041 29.700 -0.027 0.000 1.156 176 E HN 0.753 nan 8.360 nan 0.000 0.412 177 H N 3.125 122.126 119.070 -0.115 0.000 3.079 177 H HA 0.172 4.728 4.556 -0.000 0.000 0.356 177 H C -2.380 172.915 175.328 -0.056 0.000 1.221 177 H CA -1.867 54.107 56.048 -0.122 0.000 1.185 177 H CB 2.412 32.061 29.762 -0.187 0.000 1.882 177 H HN 0.315 nan 8.280 nan 0.000 0.543 178 P HA -0.071 nan 4.420 nan 0.000 0.239 178 P C 0.786 178.020 177.300 -0.110 0.000 1.184 178 P CA 0.817 63.740 63.100 -0.295 0.000 0.760 178 P CB 0.116 31.632 31.700 -0.306 0.000 0.884 179 S N -1.808 113.948 115.700 0.094 0.000 2.502 179 S HA 0.134 4.604 4.470 -0.000 0.000 0.215 179 S C 0.848 175.546 174.600 0.163 0.000 1.009 179 S CA -0.331 58.010 58.200 0.234 0.000 0.908 179 S CB -0.562 62.896 63.200 0.430 0.000 0.801 179 S HN 0.017 nan 8.310 nan 0.000 0.505 180 L N 1.500 122.809 121.223 0.143 0.000 2.431 180 L HA 0.458 4.798 4.340 -0.000 0.000 0.260 180 L C 1.756 178.651 176.870 0.040 0.000 1.098 180 L CA -0.242 54.645 54.840 0.077 0.000 0.800 180 L CB 1.160 43.256 42.059 0.062 0.000 1.210 180 L HN 0.276 nan 8.230 nan 0.000 0.465 181 T N -4.602 109.968 114.554 0.026 0.000 3.056 181 T HA 0.188 4.538 4.350 -0.000 0.000 0.241 181 T C 0.124 174.828 174.700 0.006 0.000 1.006 181 T CA -0.099 62.010 62.100 0.015 0.000 1.115 181 T CB 0.284 69.161 68.868 0.014 0.000 0.939 181 T HN 0.472 nan 8.240 nan 0.000 0.462 182 D N 1.994 122.396 120.400 0.003 0.000 2.575 182 D HA 0.502 5.142 4.640 -0.000 0.000 0.236 182 D C -2.885 173.408 176.300 -0.011 0.000 1.075 182 D CA -1.759 52.238 54.000 -0.006 0.000 0.860 182 D CB 1.595 42.389 40.800 -0.010 0.000 1.475 182 D HN 0.039 nan 8.370 nan 0.000 0.474 183 P HA 0.010 nan 4.420 nan 0.000 0.269 183 P C -0.561 176.718 177.300 -0.036 0.000 1.205 183 P CA -0.154 62.928 63.100 -0.030 0.000 0.780 183 P CB 0.605 32.282 31.700 -0.039 0.000 0.858 184 V N 1.594 121.481 119.914 -0.045 0.000 2.417 184 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 184 V C 0.342 176.398 176.094 -0.063 0.000 1.024 184 V CA -0.282 61.990 62.300 -0.046 0.000 0.861 184 V CB 1.461 33.256 31.823 -0.046 0.000 0.985 184 V HN 0.750 nan 8.190 nan 0.000 0.436 185 T N 2.155 116.675 114.554 -0.056 0.000 2.912 185 T HA 0.864 5.214 4.350 -0.000 0.000 0.288 185 T C -0.954 173.726 174.700 -0.034 0.000 1.030 185 T CA -0.759 61.303 62.100 -0.064 0.000 1.020 185 T CB 1.969 70.790 68.868 -0.078 0.000 1.056 185 T HN 0.340 nan 8.240 nan 0.000 0.480 186 V N 1.978 121.877 119.914 -0.026 0.000 2.711 186 V HA 0.449 4.569 4.120 -0.000 0.000 0.304 186 V C -0.514 175.643 176.094 0.105 0.000 1.097 186 V CA -0.886 61.434 62.300 0.034 0.000 0.906 186 V CB 1.818 33.658 31.823 0.029 0.000 1.015 186 V HN 1.035 nan 8.190 nan 0.000 0.427 187 E N 2.392 122.683 120.200 0.152 0.000 2.227 187 E HA 0.630 4.980 4.350 -0.000 0.000 0.268 187 E C -1.239 175.577 176.600 0.359 0.000 0.990 187 E CA -0.509 56.032 56.400 0.236 0.000 0.856 187 E CB 2.646 32.431 29.700 0.141 0.000 1.159 187 E HN 0.619 nan 8.360 nan 0.000 0.401 188 W N 0.000 121.432 121.300 0.221 0.000 2.388 188 W HA 0.000 4.660 4.660 0.000 0.000 0.303 188 W CA 0.000 57.477 57.345 0.220 0.000 1.226 188 W CB 0.000 29.631 29.460 0.286 0.000 1.126 188 W HN 0.000 nan 8.180 nan 0.000 0.535