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 2q6w_1_E DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLELRK SEcHFFNGTE RVRYLDRYFH NQEEFLRFDS DVGEYRAVTE DATA SEQUENCE LGRPVAESWN SQKDLLEQKR GRVDNYcRHN YGVGESFTVQ RRVHPQVTVY DATA SEQUENCE PAKTQPLQHH NLLVcSVSGF YPGSIEVRWF RNGQEEKAGV VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPRSGEVYT cQVEHPSVTS ALTVEWRA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.686 174.700 -0.023 0.000 1.109 3 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 3 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 4 R N 1.622 122.114 120.500 -0.013 0.000 2.503 4 R HA 0.097 4.437 4.340 -0.000 0.000 0.271 4 R C -2.107 174.149 176.300 -0.073 0.000 0.960 4 R CA -0.678 55.415 56.100 -0.012 0.000 1.104 4 R CB -0.600 29.710 30.300 0.016 0.000 0.879 4 R HN 0.365 nan 8.270 nan 0.000 0.420 5 P HA 0.104 nan 4.420 nan 0.000 0.271 5 P C -0.665 176.318 177.300 -0.529 0.000 1.233 5 P CA -0.144 62.781 63.100 -0.293 0.000 0.789 5 P CB 0.707 32.245 31.700 -0.270 0.000 0.951 6 R N 0.335 120.410 120.500 -0.709 0.000 2.740 6 R HA 0.658 4.998 4.340 -0.000 0.000 0.282 6 R C -0.983 174.762 176.300 -0.925 0.000 0.969 6 R CA -0.431 55.299 56.100 -0.617 0.000 0.918 6 R CB 0.837 30.976 30.300 -0.269 0.000 1.175 6 R HN 0.349 nan 8.270 nan 0.000 0.464 7 F N 2.780 122.727 119.950 -0.005 0.000 2.518 7 F HA 0.517 5.044 4.527 -0.000 0.000 0.323 7 F C -0.800 174.989 175.800 -0.019 0.000 1.129 7 F CA -0.927 57.059 58.000 -0.024 0.000 0.920 7 F CB 1.557 40.623 39.000 0.110 0.000 1.160 7 F HN 0.139 nan 8.300 nan 0.000 0.440 8 L N 3.009 124.239 121.223 0.012 0.000 2.349 8 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 8 L C -0.888 176.063 176.870 0.135 0.000 0.996 8 L CA -0.463 54.406 54.840 0.048 0.000 0.825 8 L CB 1.450 43.499 42.059 -0.016 0.000 1.243 8 L HN 0.496 nan 8.230 nan 0.000 0.412 9 E N 3.677 124.026 120.200 0.250 0.000 2.109 9 E HA 0.535 4.885 4.350 -0.000 0.000 0.278 9 E C -1.547 175.206 176.600 0.255 0.000 0.954 9 E CA -0.242 56.364 56.400 0.343 0.000 0.779 9 E CB 1.238 31.138 29.700 0.332 0.000 1.093 9 E HN 0.515 nan 8.360 nan 0.000 0.401 10 L N 3.805 125.209 121.223 0.301 0.000 2.362 10 L HA 0.638 4.978 4.340 -0.000 0.000 0.271 10 L C -1.213 175.832 176.870 0.291 0.000 1.002 10 L CA -0.495 54.481 54.840 0.227 0.000 0.818 10 L CB 1.578 43.706 42.059 0.115 0.000 1.298 10 L HN 0.504 nan 8.230 nan 0.000 0.420 11 R N 3.481 124.072 120.500 0.152 0.000 2.628 11 R HA 0.587 4.927 4.340 -0.000 0.000 0.288 11 R C -1.401 174.941 176.300 0.070 0.000 0.980 11 R CA -0.733 55.379 56.100 0.018 0.000 0.891 11 R CB 1.476 31.664 30.300 -0.187 0.000 1.188 11 R HN 0.713 nan 8.270 nan 0.000 0.450 12 K N 1.883 122.359 120.400 0.127 0.000 2.413 12 K HA 0.332 4.652 4.320 -0.000 0.000 0.257 12 K C -1.191 175.445 176.600 0.060 0.000 0.946 12 K CA -0.608 55.754 56.287 0.124 0.000 0.823 12 K CB 2.313 34.933 32.500 0.201 0.000 1.109 12 K HN 0.474 nan 8.250 nan 0.000 0.427 13 S N 2.726 118.483 115.700 0.095 0.000 2.422 13 S HA 0.229 4.699 4.470 -0.000 0.000 0.298 13 S C -0.579 174.163 174.600 0.238 0.000 1.118 13 S CA -0.891 57.393 58.200 0.140 0.000 1.083 13 S CB 0.843 64.205 63.200 0.271 0.000 0.971 13 S HN 0.446 nan 8.310 nan 0.000 0.478 14 E N 1.383 121.668 120.200 0.143 0.000 2.183 14 E HA 0.426 4.776 4.350 -0.000 0.000 0.271 14 E C -1.148 175.533 176.600 0.136 0.000 0.919 14 E CA -0.669 55.793 56.400 0.103 0.000 0.781 14 E CB 1.466 31.257 29.700 0.151 0.000 1.140 14 E HN 0.507 nan 8.360 nan 0.000 0.402 15 c N 3.134 121.700 118.600 -0.056 0.000 2.322 15 c HA 0.373 4.943 4.570 -0.000 0.000 0.324 15 c C -0.347 173.400 174.090 -0.573 0.000 1.249 15 c CA -0.754 55.453 56.329 -0.204 0.000 1.453 15 c CB -0.123 42.284 42.510 -0.172 0.000 2.145 15 c HN 0.675 nan 8.230 nan 0.000 0.466 16 H N 2.021 120.846 119.070 -0.408 0.000 2.466 16 H HA 0.490 5.046 4.556 -0.000 0.000 0.338 16 H C -1.179 173.855 175.328 -0.489 0.000 1.091 16 H CA -0.181 55.666 56.048 -0.335 0.000 1.207 16 H CB 1.568 31.279 29.762 -0.085 0.000 1.466 16 H HN 0.498 nan 8.280 nan 0.000 0.493 17 F N 2.928 122.777 119.950 -0.169 0.000 2.493 17 F HA 0.368 4.895 4.527 -0.000 0.000 0.329 17 F C -0.610 175.016 175.800 -0.290 0.000 1.126 17 F CA -0.646 57.308 58.000 -0.077 0.000 0.937 17 F CB 1.117 40.121 39.000 0.007 0.000 1.146 17 F HN 0.329 nan 8.300 nan 0.000 0.442 18 F N 0.270 120.327 119.950 0.179 0.000 2.563 18 F HA 0.525 5.052 4.527 -0.000 0.000 0.316 18 F C 0.566 176.413 175.800 0.079 0.000 1.076 18 F CA -1.229 56.839 58.000 0.114 0.000 0.921 18 F CB 1.191 40.231 39.000 0.066 0.000 1.209 18 F HN 0.641 nan 8.300 nan 0.000 0.462 19 N N 0.796 119.628 118.700 0.220 0.000 2.667 19 N HA 0.196 4.936 4.740 -0.000 0.000 0.263 19 N C 0.990 176.551 175.510 0.086 0.000 1.038 19 N CA 1.270 54.398 53.050 0.130 0.000 0.749 19 N CB -1.859 nan 38.487 nan 0.000 0.892 19 N HN 2.166 nan 8.380 nan 0.000 0.546 20 G N -1.018 107.825 108.800 0.071 0.000 2.601 20 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.306 20 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.306 20 G C 1.017 175.827 174.900 -0.150 0.000 1.172 20 G CA 1.483 46.574 45.100 -0.015 0.000 0.966 20 G HN 1.891 nan 8.290 nan 0.000 0.542 21 T N 1.102 115.561 114.554 -0.159 0.000 3.209 21 T HA 0.570 4.920 4.350 -0.000 0.000 0.295 21 T C 1.834 176.536 174.700 0.003 0.000 0.977 21 T CA 1.782 63.783 62.100 -0.165 0.000 0.922 21 T CB -0.007 68.605 68.868 -0.428 0.000 1.152 21 T HN 1.035 nan 8.240 nan 0.000 0.527 22 E N 1.556 121.777 120.200 0.035 0.000 2.007 22 E HA 0.092 4.442 4.350 -0.000 0.000 0.194 22 E C 1.399 178.045 176.600 0.076 0.000 0.999 22 E CA 1.573 58.004 56.400 0.051 0.000 0.811 22 E CB -0.579 29.153 29.700 0.053 0.000 0.762 22 E HN 0.674 nan 8.360 nan 0.000 0.450 23 R N -0.071 120.513 120.500 0.139 0.000 2.265 23 R HA 0.632 4.972 4.340 -0.000 0.000 0.328 23 R C -0.696 175.772 176.300 0.280 0.000 0.969 23 R CA -0.100 56.083 56.100 0.137 0.000 0.832 23 R CB 0.626 30.924 30.300 -0.002 0.000 1.139 23 R HN 0.401 nan 8.270 nan 0.000 0.457 24 V N 2.994 122.999 119.914 0.150 0.000 2.448 24 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 24 V C 0.064 176.220 176.094 0.104 0.000 1.025 24 V CA -0.971 61.366 62.300 0.062 0.000 0.859 24 V CB 1.565 33.367 31.823 -0.034 0.000 0.988 24 V HN 0.884 nan 8.190 nan 0.000 0.431 25 R N 3.282 123.888 120.500 0.176 0.000 2.338 25 R HA 0.504 4.844 4.340 -0.000 0.000 0.317 25 R C -1.553 174.900 176.300 0.254 0.000 0.968 25 R CA -0.543 55.672 56.100 0.192 0.000 0.849 25 R CB 1.130 31.547 30.300 0.195 0.000 1.128 25 R HN 0.715 nan 8.270 nan 0.000 0.448 26 Y N 4.922 125.296 120.300 0.123 0.000 2.360 26 Y HA 0.543 5.093 4.550 -0.000 0.000 0.337 26 Y C -1.743 174.283 175.900 0.210 0.000 1.039 26 Y CA -1.019 57.196 58.100 0.193 0.000 1.109 26 Y CB 1.104 39.706 38.460 0.237 0.000 1.201 26 Y HN 0.500 nan 8.280 nan 0.000 0.458 27 L N 5.900 126.889 121.223 -0.389 0.000 2.381 27 L HA 0.358 4.698 4.340 -0.000 0.000 0.274 27 L C -1.321 175.191 176.870 -0.596 0.000 0.988 27 L CA -0.566 54.058 54.840 -0.360 0.000 0.824 27 L CB 1.857 43.888 42.059 -0.047 0.000 1.263 27 L HN 0.675 nan 8.230 nan 0.000 0.410 28 D N 3.607 123.746 120.400 -0.435 0.000 2.381 28 D HA 0.461 5.101 4.640 -0.000 0.000 0.235 28 D C -0.772 175.524 176.300 -0.007 0.000 1.068 28 D CA -0.363 53.524 54.000 -0.188 0.000 0.832 28 D CB 1.030 41.843 40.800 0.023 0.000 1.101 28 D HN 0.286 nan 8.370 nan 0.000 0.515 29 R N 3.667 124.080 120.500 -0.144 0.000 2.561 29 R HA 0.371 4.711 4.340 -0.000 0.000 0.297 29 R C -1.037 174.969 176.300 -0.489 0.000 0.969 29 R CA -0.826 55.131 56.100 -0.238 0.000 0.879 29 R CB 1.620 31.815 30.300 -0.175 0.000 1.178 29 R HN 0.413 nan 8.270 nan 0.000 0.445 30 Y N 2.122 122.050 120.300 -0.619 0.000 2.352 30 Y HA 0.459 5.009 4.550 -0.000 0.000 0.339 30 Y C -0.362 174.997 175.900 -0.902 0.000 0.992 30 Y CA -0.636 57.099 58.100 -0.608 0.000 1.100 30 Y CB 1.337 39.271 38.460 -0.877 0.000 1.192 30 Y HN 0.388 nan 8.280 nan 0.000 0.458 31 F N 1.963 121.974 119.950 0.102 0.000 2.540 31 F HA 0.361 4.888 4.527 -0.000 0.000 0.317 31 F C -0.189 175.946 175.800 0.558 0.000 1.104 31 F CA -0.949 57.215 58.000 0.273 0.000 0.913 31 F CB 1.561 40.648 39.000 0.146 0.000 1.170 31 F HN 0.467 nan 8.300 nan 0.000 0.450 32 H N 4.089 123.568 119.070 0.682 0.000 2.489 32 H HA 0.353 4.909 4.556 -0.000 0.000 0.343 32 H C 0.047 175.560 175.328 0.309 0.000 1.086 32 H CA -0.289 56.002 56.048 0.406 0.000 1.198 32 H CB 0.971 30.852 29.762 0.198 0.000 1.490 32 H HN 0.802 nan 8.280 nan 0.000 0.504 33 N N 2.812 121.414 118.700 -0.165 0.000 1.629 33 N HA -0.325 4.415 4.740 -0.000 0.000 0.153 33 N C 0.595 176.134 175.510 0.049 0.000 0.652 33 N CA 2.049 55.023 53.050 -0.125 0.000 1.156 33 N CB -0.685 37.700 38.487 -0.170 0.000 1.324 33 N HN 0.779 nan 8.380 nan 0.000 0.449 34 Q N 1.170 121.022 119.800 0.087 0.000 2.219 34 Q HA 0.250 4.590 4.340 -0.000 0.000 0.209 34 Q C -0.575 175.571 176.000 0.242 0.000 0.854 34 Q CA 0.053 55.928 55.803 0.120 0.000 0.960 34 Q CB 0.557 29.330 28.738 0.059 0.000 1.116 34 Q HN 0.317 nan 8.270 nan 0.000 0.500 35 E N 1.668 122.052 120.200 0.306 0.000 2.115 35 E HA 0.083 4.433 4.350 -0.000 0.000 0.282 35 E C -1.023 175.835 176.600 0.430 0.000 0.987 35 E CA -0.184 56.410 56.400 0.324 0.000 0.797 35 E CB 0.954 30.821 29.700 0.278 0.000 1.086 35 E HN 0.142 nan 8.360 nan 0.000 0.397 36 E N 3.805 124.184 120.200 0.299 0.000 2.299 36 E HA 0.017 4.367 4.350 -0.000 0.000 0.272 36 E C -0.043 176.561 176.600 0.007 0.000 1.043 36 E CA -0.021 56.276 56.400 -0.172 0.000 0.895 36 E CB 0.355 29.830 29.700 -0.375 0.000 1.011 36 E HN 0.514 nan 8.360 nan 0.000 0.432 37 F N 3.871 123.778 119.950 -0.071 0.000 2.784 37 F HA 0.418 4.945 4.527 -0.000 0.000 0.323 37 F C -0.526 175.246 175.800 -0.047 0.000 1.085 37 F CA -0.604 57.378 58.000 -0.030 0.000 1.196 37 F CB 0.616 39.614 39.000 -0.004 0.000 1.053 37 F HN 0.235 nan 8.300 nan 0.000 0.578 38 L N 2.310 123.198 121.223 -0.559 0.000 2.472 38 L HA 0.599 4.939 4.340 -0.000 0.000 0.260 38 L C -1.469 175.346 176.870 -0.091 0.000 0.963 38 L CA -0.986 53.662 54.840 -0.320 0.000 0.829 38 L CB 2.674 44.374 42.059 -0.599 0.000 1.348 38 L HN 0.400 nan 8.230 nan 0.000 0.408 39 R N 2.861 123.425 120.500 0.107 0.000 2.522 39 R HA 0.364 4.704 4.340 -0.000 0.000 0.273 39 R C -2.126 174.247 176.300 0.122 0.000 1.133 39 R CA -0.656 55.523 56.100 0.131 0.000 0.969 39 R CB 1.201 31.475 30.300 -0.043 0.000 1.235 39 R HN 0.366 nan 8.270 nan 0.000 0.433 40 F N 3.527 123.378 119.950 -0.164 0.000 2.424 40 F HA 0.358 4.885 4.527 0.000 0.000 0.356 40 F C -0.510 175.127 175.800 -0.272 0.000 1.110 40 F CA -0.115 57.600 58.000 -0.474 0.000 1.161 40 F CB 1.118 39.585 39.000 -0.889 0.000 1.115 40 F HN 0.659 nan 8.300 nan 0.000 0.507 41 D N 3.501 123.515 120.400 -0.644 0.000 2.308 41 D HA 0.139 4.779 4.640 -0.000 0.000 0.242 41 D C 0.771 176.638 176.300 -0.721 0.000 1.059 41 D CA -0.155 53.566 54.000 -0.465 0.000 0.830 41 D CB 1.995 42.616 40.800 -0.298 0.000 1.161 41 D HN 0.589 nan 8.370 nan 0.000 0.494 42 S N 2.676 118.196 115.700 -0.300 0.000 2.423 42 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 42 S C 1.135 175.645 174.600 -0.151 0.000 1.014 42 S CA 0.730 58.860 58.200 -0.117 0.000 0.965 42 S CB 0.026 63.389 63.200 0.271 0.000 0.785 42 S HN 0.411 nan 8.310 nan 0.000 0.495 43 D N 1.250 121.563 120.400 -0.145 0.000 2.178 43 D HA 0.019 4.659 4.640 -0.000 0.000 0.202 43 D C 1.913 178.119 176.300 -0.156 0.000 0.974 43 D CA 0.639 54.563 54.000 -0.126 0.000 0.841 43 D CB -0.265 40.464 40.800 -0.118 0.000 0.953 43 D HN 0.343 nan 8.370 nan 0.000 0.478 44 V N -0.823 118.949 119.914 -0.238 0.000 2.446 44 V HA 0.115 4.235 4.120 -0.000 0.000 0.244 44 V C 2.007 177.948 176.094 -0.255 0.000 1.039 44 V CA 1.499 63.660 62.300 -0.232 0.000 1.045 44 V CB -0.054 31.618 31.823 -0.251 0.000 0.681 44 V HN 0.421 nan 8.190 nan 0.000 0.459 45 G N 0.768 109.305 108.800 -0.438 0.000 2.213 45 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.236 45 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.236 45 G C 0.135 174.953 174.900 -0.136 0.000 0.991 45 G CA 0.367 45.322 45.100 -0.241 0.000 0.629 45 G HN 0.695 nan 8.290 nan 0.000 0.517 46 E N -0.964 119.063 120.200 -0.289 0.000 2.429 46 E HA 0.669 5.019 4.350 -0.000 0.000 0.276 46 E C -0.749 175.834 176.600 -0.029 0.000 0.953 46 E CA -1.484 54.938 56.400 0.036 0.000 0.787 46 E CB 0.883 30.660 29.700 0.129 0.000 1.307 46 E HN 0.164 nan 8.360 nan 0.000 0.458 47 Y N 0.778 121.286 120.300 0.347 0.000 2.610 47 Y HA 0.167 4.717 4.550 -0.000 0.000 0.332 47 Y C 0.405 176.364 175.900 0.098 0.000 1.201 47 Y CA 0.168 58.424 58.100 0.261 0.000 1.465 47 Y CB 0.596 39.256 38.460 0.333 0.000 1.283 47 Y HN 0.150 nan 8.280 nan 0.000 0.563 48 R N 1.946 122.564 120.500 0.198 0.000 2.561 48 R HA 0.544 4.884 4.340 -0.000 0.000 0.297 48 R C -0.771 175.576 176.300 0.079 0.000 0.969 48 R CA -1.337 54.818 56.100 0.093 0.000 0.879 48 R CB 1.652 31.961 30.300 0.016 0.000 1.178 48 R HN 0.740 nan 8.270 nan 0.000 0.445 49 A N 2.388 125.237 122.820 0.049 0.000 2.524 49 A HA 0.158 4.478 4.320 -0.000 0.000 0.250 49 A C 1.064 178.665 177.584 0.028 0.000 1.078 49 A CA -0.192 51.866 52.037 0.035 0.000 0.761 49 A CB 0.302 19.317 19.000 0.024 0.000 1.012 49 A HN 0.516 nan 8.150 nan 0.000 0.500 50 V N 2.456 122.386 119.914 0.027 0.000 3.174 50 V HA 0.076 4.196 4.120 -0.000 0.000 0.254 50 V C 1.271 177.394 176.094 0.048 0.000 1.120 50 V CA 1.918 64.228 62.300 0.018 0.000 1.114 50 V CB -0.860 30.951 31.823 -0.020 0.000 0.756 50 V HN 1.137 nan 8.190 nan 0.000 0.467 51 T N -5.272 109.330 114.554 0.080 0.000 2.762 51 T HA 0.514 4.864 4.350 -0.000 0.000 0.301 51 T C 0.812 175.552 174.700 0.067 0.000 1.299 51 T CA 0.290 62.437 62.100 0.079 0.000 1.005 51 T CB 1.794 70.731 68.868 0.113 0.000 1.377 51 T HN 0.026 nan 8.240 nan 0.000 0.504 52 E N 0.105 120.324 120.200 0.032 0.000 2.153 52 E HA 0.036 4.386 4.350 -0.000 0.000 0.194 52 E C 2.037 178.616 176.600 -0.034 0.000 0.988 52 E CA 1.558 57.956 56.400 -0.003 0.000 0.811 52 E CB -0.948 28.743 29.700 -0.014 0.000 0.746 52 E HN 0.672 nan 8.360 nan 0.000 0.466 53 L N -0.084 121.106 121.223 -0.055 0.000 2.127 53 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 53 L C 2.896 179.686 176.870 -0.132 0.000 1.089 53 L CA 1.177 55.907 54.840 -0.183 0.000 0.757 53 L CB -0.337 41.484 42.059 -0.395 0.000 0.899 53 L HN 0.513 nan 8.230 nan 0.000 0.434 54 G N -0.900 107.945 108.800 0.075 0.000 2.421 54 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 54 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 54 G C 1.628 176.503 174.900 -0.042 0.000 1.143 54 G CA 0.042 45.225 45.100 0.138 0.000 0.784 54 G HN 0.247 nan 8.290 nan 0.000 0.541 55 R N 0.800 121.275 120.500 -0.041 0.000 2.143 55 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 55 R C 0.030 176.274 176.300 -0.093 0.000 1.126 55 R CA 2.137 58.205 56.100 -0.053 0.000 0.927 55 R CB -1.337 28.938 30.300 -0.041 0.000 0.860 55 R HN 0.350 nan 8.270 nan 0.000 0.433 56 P HA -0.067 nan 4.420 nan 0.000 0.220 56 P C 1.403 178.568 177.300 -0.224 0.000 1.148 56 P CA 1.181 64.194 63.100 -0.144 0.000 0.803 56 P CB -0.011 31.600 31.700 -0.149 0.000 0.782 57 V N 0.574 120.288 119.914 -0.334 0.000 2.346 57 V HA -0.133 3.987 4.120 -0.000 0.000 0.244 57 V C 2.740 178.480 176.094 -0.591 0.000 1.037 57 V CA 1.631 63.530 62.300 -0.668 0.000 1.029 57 V CB -1.804 29.488 31.823 -0.884 0.000 0.663 57 V HN 0.085 nan 8.190 nan 0.000 0.454 58 A N 0.719 123.369 122.820 -0.283 0.000 1.859 58 A HA -0.375 3.945 4.320 -0.000 0.000 0.218 58 A C 2.365 179.955 177.584 0.009 0.000 1.242 58 A CA 3.754 55.773 52.037 -0.031 0.000 0.661 58 A CB -1.442 17.581 19.000 0.038 0.000 0.842 58 A HN 0.630 nan 8.150 nan 0.000 0.455 59 E N -1.187 119.002 120.200 -0.019 0.000 2.068 59 E HA -0.296 4.054 4.350 -0.000 0.000 0.207 59 E C 2.580 179.189 176.600 0.016 0.000 1.032 59 E CA 3.552 59.956 56.400 0.006 0.000 0.839 59 E CB -1.710 27.979 29.700 -0.019 0.000 0.758 59 E HN 1.390 nan 8.360 nan 0.000 0.457 60 S N -0.861 114.802 115.700 -0.061 0.000 2.380 60 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 60 S C 2.025 176.735 174.600 0.183 0.000 1.043 60 S CA 2.021 60.215 58.200 -0.012 0.000 1.038 60 S CB -0.552 nan 63.200 nan 0.000 0.872 60 S HN 0.644 nan 8.310 nan 0.000 0.456 61 W N 0.931 122.171 121.300 -0.100 0.000 2.574 61 W HA 0.232 4.892 4.660 -0.000 0.000 0.282 61 W C 1.792 178.331 176.519 0.033 0.000 1.197 61 W CA -0.308 56.969 57.345 -0.114 0.000 1.376 61 W CB -1.105 28.121 29.460 -0.389 0.000 1.091 61 W HN 0.381 nan 8.180 nan 0.000 0.569 62 N N 0.063 118.960 118.700 0.329 0.000 2.651 62 N HA -0.132 4.608 4.740 -0.000 0.000 0.193 62 N C 1.340 176.954 175.510 0.172 0.000 1.149 62 N CA 1.195 54.406 53.050 0.269 0.000 0.933 62 N CB 0.005 38.627 38.487 0.225 0.000 0.974 62 N HN 0.009 nan 8.380 nan 0.000 0.448 63 S N -1.419 114.369 115.700 0.146 0.000 2.728 63 S HA 0.020 4.490 4.470 -0.000 0.000 0.257 63 S C 0.465 175.114 174.600 0.082 0.000 1.060 63 S CA -0.569 57.689 58.200 0.097 0.000 1.126 63 S CB 0.343 63.588 63.200 0.076 0.000 1.099 63 S HN 0.119 nan 8.310 nan 0.000 0.617 64 Q N 2.002 121.861 119.800 0.099 0.000 3.184 64 Q HA 0.289 4.629 4.340 -0.000 0.000 0.288 64 Q C 0.644 176.672 176.000 0.047 0.000 1.412 64 Q CA -0.220 55.618 55.803 0.058 0.000 0.991 64 Q CB 0.039 28.804 28.738 0.045 0.000 1.688 64 Q HN 0.354 nan 8.270 nan 0.000 0.554 65 K N 0.562 120.992 120.400 0.051 0.000 2.439 65 K HA -0.112 4.208 4.320 -0.000 0.000 0.197 65 K C 1.379 177.998 176.600 0.032 0.000 1.041 65 K CA 1.059 57.379 56.287 0.056 0.000 0.970 65 K CB 0.198 32.733 32.500 0.058 0.000 0.773 65 K HN 0.659 nan 8.250 nan 0.000 0.479 66 D N 1.117 121.523 120.400 0.010 0.000 2.144 66 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 66 D C 2.226 178.507 176.300 -0.032 0.000 0.978 66 D CA 1.514 55.508 54.000 -0.010 0.000 0.833 66 D CB -0.766 40.023 40.800 -0.018 0.000 0.961 66 D HN 0.133 nan 8.370 nan 0.000 0.470 67 L N -0.132 121.066 121.223 -0.043 0.000 2.093 67 L HA 0.222 4.562 4.340 -0.000 0.000 0.208 67 L C 2.928 179.757 176.870 -0.070 0.000 1.085 67 L CA 1.746 56.530 54.840 -0.093 0.000 0.755 67 L CB -1.492 40.476 42.059 -0.151 0.000 0.904 67 L HN 0.542 nan 8.230 nan 0.000 0.435 68 L N -0.046 121.190 121.223 0.021 0.000 2.056 68 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 68 L C 3.324 180.198 176.870 0.007 0.000 1.078 68 L CA 1.454 56.328 54.840 0.056 0.000 0.749 68 L CB -1.245 40.923 42.059 0.182 0.000 0.901 68 L HN 0.648 nan 8.230 nan 0.000 0.433 69 E N 0.399 120.602 120.200 0.006 0.000 2.187 69 E HA -0.348 4.002 4.350 -0.000 0.000 0.199 69 E C 2.000 178.578 176.600 -0.035 0.000 1.004 69 E CA 2.076 58.477 56.400 0.001 0.000 0.813 69 E CB -0.615 29.081 29.700 -0.007 0.000 0.736 69 E HN 0.714 nan 8.360 nan 0.000 0.468 70 Q N -1.179 118.570 119.800 -0.084 0.000 2.287 70 Q HA -0.043 4.297 4.340 -0.000 0.000 0.201 70 Q C 2.263 178.127 176.000 -0.227 0.000 0.946 70 Q CA 0.453 56.176 55.803 -0.133 0.000 0.868 70 Q CB 0.274 28.927 28.738 -0.141 0.000 0.967 70 Q HN 0.293 nan 8.270 nan 0.000 0.516 71 K N 0.739 120.927 120.400 -0.354 0.000 2.147 71 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 71 K C 1.990 178.340 176.600 -0.417 0.000 1.049 71 K CA 0.972 56.853 56.287 -0.676 0.000 0.936 71 K CB -0.116 31.520 32.500 -1.441 0.000 0.722 71 K HN 0.245 nan 8.250 nan 0.000 0.446 72 R N -0.308 120.153 120.500 -0.066 0.000 2.193 72 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 72 R C 2.107 178.456 176.300 0.081 0.000 1.110 72 R CA 1.146 57.372 56.100 0.209 0.000 0.988 72 R CB -0.181 30.228 30.300 0.183 0.000 0.871 72 R HN 0.238 nan 8.270 nan 0.000 0.458 73 G N -0.214 108.568 108.800 -0.030 0.000 2.939 73 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.210 73 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.210 73 G C 1.233 176.087 174.900 -0.077 0.000 1.160 73 G CA -0.320 44.759 45.100 -0.035 0.000 0.770 73 G HN 0.055 nan 8.290 nan 0.000 0.543 74 R N 0.557 120.929 120.500 -0.213 0.000 2.105 74 R HA -0.042 4.298 4.340 -0.000 0.000 0.239 74 R C 2.506 178.721 176.300 -0.141 0.000 1.135 74 R CA 0.607 56.492 56.100 -0.358 0.000 0.967 74 R CB -1.179 28.417 30.300 -1.174 0.000 0.861 74 R HN 0.296 nan 8.270 nan 0.000 0.442 75 V N 1.833 121.709 119.914 -0.063 0.000 2.428 75 V HA -0.280 3.840 4.120 -0.000 0.000 0.255 75 V C 1.491 177.633 176.094 0.079 0.000 1.080 75 V CA 2.169 64.501 62.300 0.054 0.000 1.083 75 V CB -0.291 31.585 31.823 0.088 0.000 0.665 75 V HN 0.308 nan 8.190 nan 0.000 0.461 76 D N -0.823 119.615 120.400 0.064 0.000 2.725 76 D HA -0.010 4.630 4.640 -0.000 0.000 0.269 76 D C 1.680 178.047 176.300 0.113 0.000 1.018 76 D CA 1.051 55.103 54.000 0.088 0.000 0.956 76 D CB -0.444 40.393 40.800 0.061 0.000 1.141 76 D HN 0.674 nan 8.370 nan 0.000 0.478 77 N N -0.454 118.289 118.700 0.071 0.000 2.521 77 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 77 N C 0.996 176.587 175.510 0.136 0.000 1.146 77 N CA 0.737 53.823 53.050 0.061 0.000 0.893 77 N CB 0.016 38.495 38.487 -0.013 0.000 0.975 77 N HN 0.255 nan 8.380 nan 0.000 0.451 78 Y N -1.088 119.233 120.300 0.035 0.000 3.280 78 Y HA 0.272 4.822 4.550 -0.000 0.000 0.195 78 Y C 1.774 177.789 175.900 0.190 0.000 0.916 78 Y CA -0.196 57.941 58.100 0.062 0.000 1.655 78 Y CB -0.259 38.147 38.460 -0.091 0.000 1.472 78 Y HN 0.054 nan 8.280 nan 0.000 0.384 79 c N 2.071 120.680 118.600 0.015 0.000 2.455 79 c HA -0.060 4.510 4.570 -0.000 0.000 0.281 79 c C 2.620 176.939 174.090 0.382 0.000 1.237 79 c CA 1.715 58.111 56.329 0.113 0.000 1.726 79 c CB -1.158 41.405 42.510 0.088 0.000 2.068 79 c HN 0.551 nan 8.230 nan 0.000 0.466 80 R N -0.469 120.216 120.500 0.308 0.000 2.105 80 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 80 R C 2.369 178.768 176.300 0.165 0.000 1.135 80 R CA 1.423 57.668 56.100 0.241 0.000 0.967 80 R CB -0.587 29.802 30.300 0.149 0.000 0.861 80 R HN 0.718 nan 8.270 nan 0.000 0.442 81 H N 1.003 120.128 119.070 0.091 0.000 2.261 81 H HA -0.064 4.492 4.556 -0.000 0.000 0.301 81 H C 1.454 176.807 175.328 0.043 0.000 1.067 81 H CA 1.673 57.758 56.048 0.062 0.000 1.297 81 H CB 0.029 29.827 29.762 0.060 0.000 1.377 81 H HN 0.099 nan 8.280 nan 0.000 0.492 82 N N 0.478 119.205 118.700 0.045 0.000 2.137 82 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 82 N C 1.926 177.363 175.510 -0.121 0.000 1.017 82 N CA 1.227 54.249 53.050 -0.048 0.000 0.859 82 N CB -1.002 37.459 38.487 -0.044 0.000 1.002 82 N HN 0.452 nan 8.380 nan 0.000 0.428 83 Y N 1.165 121.319 120.300 -0.244 0.000 2.165 83 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 83 Y C 2.349 178.043 175.900 -0.343 0.000 1.155 83 Y CA 1.947 59.784 58.100 -0.438 0.000 1.164 83 Y CB -0.662 37.373 38.460 -0.708 0.000 0.978 83 Y HN 0.056 nan 8.280 nan 0.000 0.513 84 G N -1.155 107.632 108.800 -0.022 0.000 2.403 84 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 84 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 84 G C 1.706 176.498 174.900 -0.181 0.000 1.154 84 G CA 1.045 46.106 45.100 -0.066 0.000 0.784 84 G HN 0.350 nan 8.290 nan 0.000 0.538 85 V N 1.095 120.859 119.914 -0.249 0.000 2.343 85 V HA -0.012 4.108 4.120 -0.000 0.000 0.247 85 V C 2.835 178.827 176.094 -0.171 0.000 1.051 85 V CA 2.091 64.287 62.300 -0.174 0.000 1.036 85 V CB -0.474 31.262 31.823 -0.146 0.000 0.654 85 V HN 0.450 nan 8.190 nan 0.000 0.451 86 G N -1.561 107.003 108.800 -0.393 0.000 3.020 86 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.217 86 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.217 86 G C 1.310 175.559 174.900 -1.084 0.000 1.144 86 G CA 0.449 44.989 45.100 -0.934 0.000 0.760 86 G HN 0.513 nan 8.290 nan 0.000 0.548 87 E N 1.586 121.366 120.200 -0.699 0.000 2.114 87 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 87 E C 2.619 178.932 176.600 -0.479 0.000 1.008 87 E CA 1.825 57.831 56.400 -0.657 0.000 0.810 87 E CB -0.061 29.371 29.700 -0.446 0.000 0.739 87 E HN 0.505 nan 8.360 nan 0.000 0.456 88 S N 0.182 115.665 115.700 -0.361 0.000 2.368 88 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 88 S C 1.751 176.272 174.600 -0.131 0.000 1.029 88 S CA 1.072 59.172 58.200 -0.166 0.000 0.988 88 S CB -0.728 62.452 63.200 -0.034 0.000 0.838 88 S HN 0.484 nan 8.310 nan 0.000 0.462 89 F N 2.265 122.106 119.950 -0.183 0.000 2.732 89 F HA 0.428 4.955 4.527 0.000 0.000 0.303 89 F C 1.533 177.148 175.800 -0.307 0.000 1.110 89 F CA 0.194 58.048 58.000 -0.243 0.000 1.355 89 F CB -0.695 38.133 39.000 -0.287 0.000 1.081 89 F HN 0.371 nan 8.300 nan 0.000 0.565 90 T N -3.438 110.780 114.554 -0.561 0.000 3.447 90 T HA 0.099 4.449 4.350 -0.000 0.000 0.218 90 T C 1.598 176.276 174.700 -0.036 0.000 0.972 90 T CA 0.769 62.711 62.100 -0.264 0.000 1.264 90 T CB -0.861 67.833 68.868 -0.290 0.000 1.284 90 T HN -0.045 nan 8.240 nan 0.000 0.361 91 V N 2.432 122.217 119.914 -0.215 0.000 2.363 91 V HA -0.254 3.866 4.120 -0.000 0.000 0.254 91 V C 2.542 178.625 176.094 -0.018 0.000 1.074 91 V CA 2.423 64.632 62.300 -0.151 0.000 1.069 91 V CB -0.958 30.620 31.823 -0.409 0.000 0.659 91 V HN 0.582 nan 8.190 nan 0.000 0.455 92 Q N -1.449 118.316 119.800 -0.057 0.000 2.281 92 Q HA 0.149 4.489 4.340 -0.000 0.000 0.215 92 Q C 1.098 177.139 176.000 0.068 0.000 0.867 92 Q CA -0.353 55.450 55.803 0.000 0.000 0.940 92 Q CB 0.366 29.078 28.738 -0.042 0.000 1.111 92 Q HN 0.569 nan 8.270 nan 0.000 0.513 93 R N 1.942 122.494 120.500 0.086 0.000 2.523 93 R HA -0.056 4.284 4.340 -0.000 0.000 0.281 93 R C -0.819 175.669 176.300 0.315 0.000 0.969 93 R CA 0.782 56.965 56.100 0.138 0.000 1.093 93 R CB 0.408 30.706 30.300 -0.004 0.000 0.917 93 R HN -0.082 nan 8.270 nan 0.000 0.408 94 R N 3.987 124.650 120.500 0.271 0.000 2.515 94 R HA 0.333 4.673 4.340 -0.000 0.000 0.291 94 R C -1.549 174.976 176.300 0.375 0.000 1.046 94 R CA -0.816 55.501 56.100 0.362 0.000 0.914 94 R CB 2.126 32.583 30.300 0.263 0.000 1.191 94 R HN 0.349 nan 8.270 nan 0.000 0.435 95 V N 3.331 123.540 119.914 0.492 0.000 2.531 95 V HA 0.330 4.450 4.120 -0.000 0.000 0.301 95 V C 0.322 176.698 176.094 0.470 0.000 1.034 95 V CA -0.879 61.661 62.300 0.400 0.000 0.865 95 V CB 1.855 33.879 31.823 0.334 0.000 0.995 95 V HN 0.679 nan 8.190 nan 0.000 0.424 96 H N 4.517 123.703 119.070 0.194 0.000 2.790 96 H HA 0.149 4.705 4.556 0.000 0.000 0.358 96 H C -2.278 173.101 175.328 0.085 0.000 1.103 96 H CA -1.443 54.684 56.048 0.133 0.000 1.426 96 H CB 1.264 31.086 29.762 0.100 0.000 1.424 96 H HN 0.404 nan 8.280 nan 0.000 0.599 97 P HA 0.038 nan 4.420 nan 0.000 0.280 97 P C -0.744 176.617 177.300 0.101 0.000 1.244 97 P CA -0.228 62.906 63.100 0.057 0.000 0.784 97 P CB 0.645 32.211 31.700 -0.223 0.000 0.913 98 Q N 2.229 122.113 119.800 0.138 0.000 2.294 98 Q HA 0.355 4.695 4.340 -0.000 0.000 0.257 98 Q C -1.109 174.943 176.000 0.087 0.000 0.955 98 Q CA -0.489 55.378 55.803 0.107 0.000 0.936 98 Q CB 0.497 29.302 28.738 0.113 0.000 1.188 98 Q HN 0.205 nan 8.270 nan 0.000 0.420 99 V N 3.779 123.727 119.914 0.057 0.000 2.435 99 V HA 0.515 4.635 4.120 -0.000 0.000 0.290 99 V C -0.351 175.787 176.094 0.075 0.000 1.030 99 V CA -0.494 61.828 62.300 0.037 0.000 0.881 99 V CB 1.885 33.697 31.823 -0.020 0.000 0.983 99 V HN 0.813 nan 8.190 nan 0.000 0.445 100 T N 3.850 118.471 114.554 0.112 0.000 3.011 100 T HA 0.477 4.827 4.350 -0.000 0.000 0.303 100 T C -0.690 174.148 174.700 0.230 0.000 0.997 100 T CA -0.378 61.838 62.100 0.193 0.000 1.007 100 T CB 1.715 70.721 68.868 0.229 0.000 1.017 100 T HN 0.318 nan 8.240 nan 0.000 0.443 101 V N 5.196 125.250 119.914 0.234 0.000 2.435 101 V HA 0.787 4.907 4.120 -0.000 0.000 0.290 101 V C -0.948 175.295 176.094 0.249 0.000 1.030 101 V CA -0.695 61.717 62.300 0.187 0.000 0.881 101 V CB 0.688 32.677 31.823 0.277 0.000 0.983 101 V HN 0.931 nan 8.190 nan 0.000 0.445 102 Y N 3.874 124.161 120.300 -0.022 0.000 2.565 102 Y HA 0.704 5.254 4.550 0.000 0.000 0.330 102 Y C -3.190 172.537 175.900 -0.288 0.000 1.150 102 Y CA -2.964 55.073 58.100 -0.105 0.000 1.055 102 Y CB 1.519 39.988 38.460 0.015 0.000 1.337 102 Y HN 0.422 nan 8.280 nan 0.000 0.457 103 P HA 0.154 nan 4.420 nan 0.000 0.271 103 P C 0.334 177.588 177.300 -0.077 0.000 1.216 103 P CA 0.450 63.336 63.100 -0.358 0.000 0.771 103 P CB 1.696 33.239 31.700 -0.262 0.000 0.864 104 A N 4.150 126.885 122.820 -0.141 0.000 1.972 104 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 104 A C 0.934 178.547 177.584 0.048 0.000 1.169 104 A CA 1.557 53.595 52.037 0.002 0.000 0.635 104 A CB -0.513 18.462 19.000 -0.042 0.000 0.810 104 A HN 0.573 nan 8.150 nan 0.000 0.446 105 K N -1.651 118.755 120.400 0.010 0.000 2.444 105 K HA 0.446 4.766 4.320 -0.000 0.000 0.252 105 K C -0.965 175.655 176.600 0.033 0.000 0.993 105 K CA -0.126 56.178 56.287 0.028 0.000 0.847 105 K CB 1.851 34.364 32.500 0.022 0.000 1.340 105 K HN 0.044 nan 8.250 nan 0.000 0.446 106 T N 0.723 115.299 114.554 0.037 0.000 3.477 106 T HA 0.210 4.560 4.350 -0.000 0.000 0.347 106 T C -0.328 174.381 174.700 0.015 0.000 1.567 106 T CA -0.969 61.158 62.100 0.045 0.000 1.169 106 T CB 0.011 68.909 68.868 0.051 0.000 1.196 106 T HN 0.166 nan 8.240 nan 0.000 0.768 107 Q N 2.431 122.239 119.800 0.013 0.000 2.261 107 Q HA 0.413 4.753 4.340 -0.000 0.000 0.252 107 Q C -2.167 173.851 176.000 0.029 0.000 0.915 107 Q CA -2.473 53.321 55.803 -0.014 0.000 0.915 107 Q CB 0.451 29.198 28.738 0.015 0.000 1.204 107 Q HN 0.369 nan 8.270 nan 0.000 0.421 108 P HA -0.028 nan 4.420 nan 0.000 0.271 108 P C -0.419 176.929 177.300 0.081 0.000 1.233 108 P CA -0.337 62.785 63.100 0.037 0.000 0.795 108 P CB 0.393 32.094 31.700 0.002 0.000 0.936 109 L N 0.562 121.841 121.223 0.093 0.000 2.479 109 L HA 0.042 4.382 4.340 -0.000 0.000 0.270 109 L C 1.578 178.507 176.870 0.098 0.000 1.236 109 L CA 0.814 55.721 54.840 0.112 0.000 0.823 109 L CB -0.617 41.502 42.059 0.101 0.000 1.098 109 L HN 0.457 nan 8.230 nan 0.000 0.500 110 Q N -1.259 118.602 119.800 0.101 0.000 2.301 110 Q HA -0.261 4.079 4.340 -0.000 0.000 0.163 110 Q C -0.027 176.034 176.000 0.101 0.000 0.576 110 Q CA 1.821 57.676 55.803 0.087 0.000 1.368 110 Q CB -1.367 27.415 28.738 0.074 0.000 1.325 110 Q HN 0.736 nan 8.270 nan 0.000 0.946 111 H N 0.020 119.077 119.070 -0.021 0.000 2.483 111 H HA 0.325 4.881 4.556 0.000 0.000 0.338 111 H C 0.041 175.311 175.328 -0.097 0.000 1.152 111 H CA -0.175 55.816 56.048 -0.096 0.000 1.264 111 H CB 0.562 30.216 29.762 -0.179 0.000 1.510 111 H HN 0.436 nan 8.280 nan 0.000 0.530 112 H N 2.059 120.903 119.070 -0.377 0.000 2.928 112 H HA 0.142 4.698 4.556 -0.000 0.000 0.338 112 H C -0.756 174.495 175.328 -0.128 0.000 1.047 112 H CA -0.055 55.844 56.048 -0.248 0.000 1.435 112 H CB 0.205 29.780 29.762 -0.311 0.000 1.428 112 H HN 0.558 nan 8.280 nan 0.000 0.590 113 N N 1.609 120.303 118.700 -0.010 0.000 2.853 113 N HA 0.418 5.158 4.740 -0.000 0.000 0.258 113 N C -1.915 173.490 175.510 -0.174 0.000 1.444 113 N CA -0.902 52.105 53.050 -0.072 0.000 0.837 113 N CB 1.257 39.660 38.487 -0.139 0.000 1.489 113 N HN 0.354 nan 8.380 nan 0.000 0.529 114 L N 2.603 123.690 121.223 -0.226 0.000 2.349 114 L HA 0.509 4.849 4.340 -0.000 0.000 0.278 114 L C -1.204 175.397 176.870 -0.448 0.000 0.996 114 L CA -0.667 53.993 54.840 -0.299 0.000 0.825 114 L CB 1.172 43.119 42.059 -0.186 0.000 1.243 114 L HN 0.500 nan 8.230 nan 0.000 0.412 115 L N 5.238 126.074 121.223 -0.645 0.000 2.265 115 L HA 0.480 4.820 4.340 -0.000 0.000 0.288 115 L C -0.282 176.286 176.870 -0.504 0.000 1.058 115 L CA -0.078 54.284 54.840 -0.796 0.000 0.809 115 L CB 1.486 42.822 42.059 -1.206 0.000 1.179 115 L HN 0.283 nan 8.230 nan 0.000 0.429 116 V N 4.457 124.077 119.914 -0.490 0.000 2.439 116 V HA 0.255 4.375 4.120 -0.000 0.000 0.282 116 V C -0.024 175.985 176.094 -0.142 0.000 1.039 116 V CA -0.626 61.440 62.300 -0.390 0.000 0.913 116 V CB 1.421 32.721 31.823 -0.872 0.000 0.983 116 V HN 0.886 nan 8.190 nan 0.000 0.460 117 c N 5.144 123.819 118.600 0.124 0.000 2.206 117 c HA 0.489 5.059 4.570 -0.000 0.000 0.324 117 c C 0.847 174.933 174.090 -0.006 0.000 1.120 117 c CA -0.453 55.871 56.329 -0.008 0.000 1.546 117 c CB -0.387 41.959 42.510 -0.274 0.000 2.023 117 c HN 0.929 nan 8.230 nan 0.000 0.448 118 S N 4.360 120.087 115.700 0.045 0.000 2.448 118 S HA 0.515 4.985 4.470 -0.000 0.000 0.279 118 S C -0.375 174.291 174.600 0.110 0.000 1.195 118 S CA -0.260 58.020 58.200 0.134 0.000 1.051 118 S CB 0.186 63.560 63.200 0.292 0.000 0.948 118 S HN 0.670 nan 8.310 nan 0.000 0.493 119 V N 6.106 126.093 119.914 0.121 0.000 2.350 119 V HA 0.582 4.702 4.120 -0.000 0.000 0.285 119 V C -0.027 176.267 176.094 0.333 0.000 1.014 119 V CA -0.627 61.750 62.300 0.129 0.000 0.831 119 V CB 1.123 32.937 31.823 -0.015 0.000 1.000 119 V HN 0.958 nan 8.190 nan 0.000 0.433 120 S N 2.228 118.110 115.700 0.303 0.000 2.632 120 S HA 0.883 5.353 4.470 -0.000 0.000 0.289 120 S C 0.635 175.396 174.600 0.269 0.000 1.115 120 S CA -0.108 58.254 58.200 0.271 0.000 0.889 120 S CB 1.988 65.277 63.200 0.148 0.000 1.116 120 S HN 2.033 nan 8.310 nan 0.000 0.486 121 G N 0.122 108.985 108.800 0.106 0.000 2.157 121 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.248 121 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.248 121 G C -0.252 174.744 174.900 0.160 0.000 0.979 121 G CA 0.257 45.421 45.100 0.106 0.000 0.650 121 G HN 1.473 nan 8.290 nan 0.000 0.529 122 F N -0.946 119.079 119.950 0.125 0.000 2.440 122 F HA 0.893 5.420 4.527 0.000 0.000 0.328 122 F C -0.314 175.708 175.800 0.371 0.000 1.070 122 F CA -2.687 55.362 58.000 0.080 0.000 1.011 122 F CB 1.148 39.923 39.000 -0.374 0.000 1.226 122 F HN 0.115 nan 8.300 nan 0.000 0.491 123 Y N 2.481 123.063 120.300 0.469 0.000 2.519 123 Y HA 0.497 5.047 4.550 0.000 0.000 0.336 123 Y C -2.838 173.426 175.900 0.607 0.000 1.089 123 Y CA -2.431 55.998 58.100 0.548 0.000 1.025 123 Y CB 2.562 41.290 38.460 0.446 0.000 1.318 123 Y HN 0.517 nan 8.280 nan 0.000 0.452 124 P HA 0.160 nan 4.420 nan 0.000 0.279 124 P C 0.471 177.484 177.300 -0.480 0.000 1.282 124 P CA 0.536 63.135 63.100 -0.835 0.000 0.788 124 P CB 0.968 32.370 31.700 -0.497 0.000 1.139 125 G N 0.086 108.151 108.800 -1.225 0.000 2.631 125 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 125 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 125 G C 0.882 175.519 174.900 -0.438 0.000 1.214 125 G CA 0.774 44.813 45.100 -1.768 0.000 0.785 125 G HN 0.655 nan 8.290 nan 0.000 0.596 126 S N 0.082 115.602 115.700 -0.300 0.000 3.074 126 S HA 0.170 4.640 4.470 -0.000 0.000 0.359 126 S C -0.240 174.322 174.600 -0.063 0.000 1.207 126 S CA 0.356 58.467 58.200 -0.149 0.000 1.061 126 S CB -0.422 62.672 63.200 -0.177 0.000 0.769 126 S HN 0.377 nan 8.310 nan 0.000 0.512 127 I N 2.592 123.114 120.570 -0.081 0.000 2.984 127 I HA 0.661 4.831 4.170 -0.000 0.000 0.303 127 I C -0.828 175.218 176.117 -0.118 0.000 1.381 127 I CA -0.221 61.002 61.300 -0.129 0.000 0.988 127 I CB 1.959 39.729 38.000 -0.384 0.000 1.307 127 I HN 0.579 nan 8.210 nan 0.000 0.460 128 E N 4.773 124.898 120.200 -0.124 0.000 2.256 128 E HA 0.722 5.072 4.350 -0.000 0.000 0.268 128 E C -1.993 174.540 176.600 -0.111 0.000 0.877 128 E CA -0.518 55.827 56.400 -0.091 0.000 0.757 128 E CB 2.319 31.983 29.700 -0.060 0.000 1.183 128 E HN 0.437 nan 8.360 nan 0.000 0.418 129 V N 3.305 123.158 119.914 -0.101 0.000 2.577 129 V HA 0.702 4.822 4.120 -0.000 0.000 0.303 129 V C -0.144 175.881 176.094 -0.115 0.000 1.042 129 V CA -0.814 61.401 62.300 -0.141 0.000 0.872 129 V CB 1.468 33.194 31.823 -0.161 0.000 0.998 129 V HN 0.817 nan 8.190 nan 0.000 0.423 130 R N 2.431 122.856 120.500 -0.124 0.000 2.807 130 R HA 0.564 4.904 4.340 -0.000 0.000 0.276 130 R C -1.755 174.457 176.300 -0.146 0.000 0.979 130 R CA -0.672 55.381 56.100 -0.079 0.000 0.928 130 R CB 2.728 33.053 30.300 0.041 0.000 1.191 130 R HN 0.627 nan 8.270 nan 0.000 0.471 131 W N 1.266 122.483 121.300 -0.138 0.000 2.606 131 W HA 0.488 5.148 4.660 -0.000 0.000 0.332 131 W C -0.778 175.535 176.519 -0.342 0.000 1.052 131 W CA -0.362 56.943 57.345 -0.067 0.000 1.223 131 W CB 1.304 30.737 29.460 -0.046 0.000 1.383 131 W HN 0.342 nan 8.180 nan 0.000 0.524 132 F N 1.030 121.251 119.950 0.452 0.000 2.551 132 F HA 0.390 4.917 4.527 -0.000 0.000 0.316 132 F C 0.863 176.851 175.800 0.314 0.000 1.089 132 F CA -0.921 57.245 58.000 0.277 0.000 0.915 132 F CB 1.933 41.027 39.000 0.156 0.000 1.186 132 F HN 0.229 nan 8.300 nan 0.000 0.456 133 R N 1.546 122.207 120.500 0.268 0.000 2.087 133 R HA 0.298 4.638 4.340 -0.000 0.000 0.213 133 R C 0.181 176.374 176.300 -0.179 0.000 1.137 133 R CA 1.325 57.432 56.100 0.011 0.000 1.022 133 R CB -0.593 29.708 30.300 0.001 0.000 0.920 133 R HN 0.868 nan 8.270 nan 0.000 0.451 134 N N -1.268 117.413 118.700 -0.031 0.000 2.732 134 N HA 0.427 5.167 4.740 -0.000 0.000 0.235 134 N C 0.813 176.348 175.510 0.042 0.000 1.466 134 N CA 0.379 53.407 53.050 -0.037 0.000 0.751 134 N CB 0.401 38.839 38.487 -0.082 0.000 1.317 134 N HN 0.937 nan 8.380 nan 0.000 0.525 135 G N -1.762 107.102 108.800 0.105 0.000 2.363 135 G HA2 0.094 4.054 3.960 -0.000 0.000 0.238 135 G HA3 0.094 4.054 3.960 -0.000 0.000 0.238 135 G C 0.649 175.722 174.900 0.288 0.000 1.062 135 G CA 1.190 46.368 45.100 0.130 0.000 0.629 135 G HN 1.842 nan 8.290 nan 0.000 0.514 136 Q N 0.709 120.663 119.800 0.257 0.000 2.243 136 Q HA 0.734 5.074 4.340 -0.000 0.000 0.252 136 Q C 0.111 176.213 176.000 0.169 0.000 0.909 136 Q CA 0.469 56.411 55.803 0.232 0.000 0.922 136 Q CB 0.649 nan 28.738 nan 0.000 1.215 136 Q HN 0.894 nan 8.270 nan 0.000 0.427 137 E N 0.815 120.982 120.200 -0.055 0.000 2.417 137 E HA 0.178 4.528 4.350 -0.000 0.000 0.261 137 E C -0.880 175.566 176.600 -0.257 0.000 1.000 137 E CA 0.141 56.166 56.400 -0.624 0.000 0.919 137 E CB 0.540 29.913 29.700 -0.545 0.000 0.955 137 E HN 0.545 nan 8.360 nan 0.000 0.455 138 E N 3.007 123.075 120.200 -0.220 0.000 2.089 138 E HA 0.194 4.544 4.350 -0.000 0.000 0.284 138 E C 0.737 177.291 176.600 -0.077 0.000 1.023 138 E CA 0.485 56.840 56.400 -0.075 0.000 0.819 138 E CB 1.170 30.871 29.700 0.001 0.000 1.076 138 E HN 0.618 nan 8.360 nan 0.000 0.396 139 K N 1.362 121.723 120.400 -0.065 0.000 2.186 139 K HA 0.441 4.761 4.320 -0.000 0.000 0.202 139 K C 1.089 177.670 176.600 -0.031 0.000 1.052 139 K CA 0.974 57.233 56.287 -0.046 0.000 0.965 139 K CB 0.151 nan 32.500 nan 0.000 0.746 139 K HN 0.653 nan 8.250 nan 0.000 0.457 140 A N -0.594 122.205 122.820 -0.035 0.000 2.310 140 A HA 0.562 4.882 4.320 -0.000 0.000 0.299 140 A C 1.467 179.018 177.584 -0.055 0.000 1.147 140 A CA 0.176 52.190 52.037 -0.038 0.000 0.818 140 A CB 0.080 nan 19.000 nan 0.000 1.096 140 A HN 1.649 nan 8.150 nan 0.000 0.495 141 G N 0.408 109.172 108.800 -0.060 0.000 2.147 141 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.244 141 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.244 141 G C -0.032 174.805 174.900 -0.105 0.000 1.005 141 G CA 0.133 45.179 45.100 -0.089 0.000 0.713 141 G HN 1.387 nan 8.290 nan 0.000 0.515 142 V N 0.640 120.520 119.914 -0.056 0.000 2.383 142 V HA 0.552 4.672 4.120 -0.000 0.000 0.275 142 V C 0.500 176.590 176.094 -0.008 0.000 1.036 142 V CA -0.723 61.568 62.300 -0.015 0.000 0.889 142 V CB 1.819 33.682 31.823 0.067 0.000 0.985 142 V HN 0.264 nan 8.190 nan 0.000 0.459 143 V N 4.386 124.293 119.914 -0.011 0.000 2.313 143 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 143 V C 0.261 176.369 176.094 0.023 0.000 1.017 143 V CA -0.107 62.188 62.300 -0.009 0.000 0.823 143 V CB 1.478 33.279 31.823 -0.036 0.000 1.010 143 V HN 0.861 nan 8.190 nan 0.000 0.443 144 S N 2.891 118.609 115.700 0.029 0.000 2.509 144 S HA 0.335 4.805 4.470 -0.000 0.000 0.297 144 S C 1.407 176.029 174.600 0.036 0.000 1.118 144 S CA 0.127 58.352 58.200 0.043 0.000 1.074 144 S CB 1.704 64.931 63.200 0.044 0.000 1.038 144 S HN 0.957 nan 8.310 nan 0.000 0.498 145 T N 1.948 116.531 114.554 0.047 0.000 2.962 145 T HA 0.331 4.681 4.350 -0.000 0.000 0.270 145 T C 1.297 176.028 174.700 0.053 0.000 1.088 145 T CA 0.686 62.814 62.100 0.048 0.000 1.127 145 T CB -1.173 67.730 68.868 0.059 0.000 0.883 145 T HN 1.692 nan 8.240 nan 0.000 0.493 146 G N 1.032 109.867 108.800 0.058 0.000 2.782 146 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.228 146 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.228 146 G C -0.778 174.180 174.900 0.096 0.000 1.372 146 G CA -0.459 44.678 45.100 0.062 0.000 0.862 146 G HN 0.631 nan 8.290 nan 0.000 0.547 147 L N 0.143 121.429 121.223 0.105 0.000 2.360 147 L HA 0.655 4.995 4.340 -0.000 0.000 0.276 147 L C 0.539 177.517 176.870 0.180 0.000 1.121 147 L CA -0.103 54.838 54.840 0.169 0.000 0.845 147 L CB 0.662 42.795 42.059 0.124 0.000 1.143 147 L HN 0.444 nan 8.230 nan 0.000 0.452 148 I N 4.304 124.986 120.570 0.186 0.000 2.354 148 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 148 I C -0.086 176.054 176.117 0.039 0.000 0.989 148 I CA -0.413 60.946 61.300 0.097 0.000 1.188 148 I CB 1.485 39.511 38.000 0.045 0.000 1.342 148 I HN 0.555 nan 8.210 nan 0.000 0.457 149 Q N 5.061 124.805 119.800 -0.094 0.000 2.322 149 Q HA 0.276 4.615 4.340 -0.000 0.000 0.256 149 Q C 0.024 175.803 176.000 -0.368 0.000 0.960 149 Q CA -0.193 55.311 55.803 -0.499 0.000 0.934 149 Q CB 0.660 29.162 28.738 -0.393 0.000 1.200 149 Q HN 0.634 nan 8.270 nan 0.000 0.435 150 N N 2.687 121.142 118.700 -0.407 0.000 2.461 150 N HA 0.093 4.833 4.740 -0.000 0.000 0.188 150 N C 0.736 176.128 175.510 -0.197 0.000 1.134 150 N CA 0.408 53.321 53.050 -0.228 0.000 0.878 150 N CB 0.440 38.823 38.487 -0.172 0.000 0.972 150 N HN 0.922 nan 8.380 nan 0.000 0.456 151 G N 1.746 110.385 108.800 -0.268 0.000 2.184 151 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 151 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 151 G C 0.162 174.977 174.900 -0.142 0.000 0.975 151 G CA 0.716 45.691 45.100 -0.208 0.000 0.642 151 G HN 0.597 nan 8.290 nan 0.000 0.536 152 D N -2.056 118.278 120.400 -0.110 0.000 2.650 152 D HA 0.278 4.918 4.640 -0.000 0.000 0.265 152 D C 0.603 177.039 176.300 0.227 0.000 1.339 152 D CA -0.841 53.199 54.000 0.066 0.000 0.816 152 D CB -0.855 39.964 40.800 0.032 0.000 1.091 152 D HN 0.675 nan 8.370 nan 0.000 0.483 153 W N 0.546 121.761 121.300 -0.142 0.000 3.653 153 W HA -0.220 4.440 4.660 0.000 0.000 0.339 153 W C -0.047 176.483 176.519 0.019 0.000 1.296 153 W CA 0.855 58.127 57.345 -0.121 0.000 0.693 153 W CB -2.606 26.702 29.460 -0.255 0.000 2.388 153 W HN 0.318 nan 8.180 nan 0.000 1.300 154 T N -3.303 111.258 114.554 0.012 0.000 2.883 154 T HA 0.858 5.208 4.350 -0.000 0.000 0.296 154 T C -0.700 173.716 174.700 -0.473 0.000 1.117 154 T CA -0.938 61.150 62.100 -0.019 0.000 1.006 154 T CB 2.538 71.399 68.868 -0.012 0.000 1.191 154 T HN -0.045 nan 8.240 nan 0.000 0.508 155 F N 0.456 120.101 119.950 -0.508 0.000 2.620 155 F HA 0.722 5.249 4.527 0.000 0.000 0.320 155 F C -0.012 175.257 175.800 -0.885 0.000 1.069 155 F CA -0.755 56.804 58.000 -0.734 0.000 0.953 155 F CB 2.486 40.819 39.000 -1.112 0.000 1.322 155 F HN 0.939 nan 8.300 nan 0.000 0.479 156 Q N -0.360 119.311 119.800 -0.214 0.000 2.511 156 Q HA 0.769 5.109 4.340 -0.000 0.000 0.289 156 Q C -1.655 174.490 176.000 0.242 0.000 1.021 156 Q CA -0.981 54.860 55.803 0.063 0.000 0.785 156 Q CB 2.712 31.488 28.738 0.062 0.000 1.472 156 Q HN 0.633 nan 8.270 nan 0.000 0.411 157 T N 0.410 115.159 114.554 0.326 0.000 2.889 157 T HA 0.632 4.982 4.350 -0.000 0.000 0.315 157 T C -2.100 172.694 174.700 0.157 0.000 1.291 157 T CA -0.513 61.722 62.100 0.226 0.000 1.028 157 T CB 1.439 70.446 68.868 0.232 0.000 1.235 157 T HN 0.476 nan 8.240 nan 0.000 0.491 158 L N 3.443 124.732 121.223 0.110 0.000 2.404 158 L HA 0.668 5.008 4.340 -0.000 0.000 0.272 158 L C -0.768 176.146 176.870 0.073 0.000 0.980 158 L CA -0.620 54.271 54.840 0.085 0.000 0.836 158 L CB 2.094 44.203 42.059 0.083 0.000 1.238 158 L HN 0.474 nan 8.230 nan 0.000 0.408 159 V N 4.321 124.285 119.914 0.084 0.000 2.326 159 V HA 0.502 4.622 4.120 -0.000 0.000 0.281 159 V C 0.120 176.401 176.094 0.313 0.000 1.015 159 V CA -0.455 61.931 62.300 0.144 0.000 0.823 159 V CB 1.357 33.233 31.823 0.088 0.000 1.009 159 V HN 0.687 nan 8.190 nan 0.000 0.436 160 M N 5.367 125.063 119.600 0.161 0.000 2.318 160 M HA 0.606 5.086 4.480 -0.000 0.000 0.347 160 M C -0.819 175.385 176.300 -0.160 0.000 1.175 160 M CA -0.677 54.628 55.300 0.008 0.000 1.075 160 M CB 1.972 34.519 32.600 -0.088 0.000 1.614 160 M HN 0.504 nan 8.290 nan 0.000 0.456 161 L N 2.127 123.007 121.223 -0.572 0.000 2.341 161 L HA 0.416 4.756 4.340 -0.000 0.000 0.278 161 L C -0.684 175.867 176.870 -0.532 0.000 1.005 161 L CA -0.091 54.322 54.840 -0.712 0.000 0.818 161 L CB 1.597 42.793 42.059 -1.438 0.000 1.259 161 L HN 0.611 nan 8.230 nan 0.000 0.418 162 E N 3.473 123.471 120.200 -0.337 0.000 2.217 162 E HA 0.303 4.653 4.350 -0.000 0.000 0.279 162 E C -0.601 175.843 176.600 -0.259 0.000 1.068 162 E CA -0.059 56.187 56.400 -0.257 0.000 0.882 162 E CB 0.424 30.020 29.700 -0.173 0.000 1.039 162 E HN 0.714 nan 8.360 nan 0.000 0.418 163 T N -1.289 113.099 114.554 -0.277 0.000 2.908 163 T HA 0.505 4.855 4.350 -0.000 0.000 0.290 163 T C -0.223 174.420 174.700 -0.095 0.000 1.034 163 T CA -0.904 61.058 62.100 -0.230 0.000 1.010 163 T CB 1.531 70.101 68.868 -0.496 0.000 1.068 163 T HN 0.095 nan 8.240 nan 0.000 0.481 164 V N 3.168 123.081 119.914 -0.001 0.000 2.289 164 V HA 0.369 4.489 4.120 -0.000 0.000 0.272 164 V C -2.470 173.692 176.094 0.112 0.000 1.026 164 V CA -1.768 60.553 62.300 0.035 0.000 0.807 164 V CB 0.634 32.474 31.823 0.029 0.000 1.044 164 V HN 0.794 nan 8.190 nan 0.000 0.443 165 P HA 0.258 nan 4.420 nan 0.000 0.271 165 P C -0.003 177.414 177.300 0.195 0.000 1.220 165 P CA -0.085 63.185 63.100 0.285 0.000 0.768 165 P CB 0.504 32.431 31.700 0.378 0.000 0.848 166 R N 1.376 121.980 120.500 0.174 0.000 2.404 166 R HA 0.664 5.004 4.340 -0.000 0.000 0.291 166 R C 1.040 177.390 176.300 0.083 0.000 1.025 166 R CA -0.371 55.789 56.100 0.101 0.000 0.991 166 R CB -0.263 30.075 30.300 0.064 0.000 1.053 166 R HN 0.723 nan 8.270 nan 0.000 0.479 167 S N 0.439 116.167 115.700 0.047 0.000 2.558 167 S HA 0.377 4.847 4.470 -0.000 0.000 0.293 167 S C 1.440 176.035 174.600 -0.010 0.000 1.292 167 S CA 0.349 58.555 58.200 0.011 0.000 1.063 167 S CB -0.295 nan 63.200 nan 0.000 0.831 167 S HN 1.758 nan 8.310 nan 0.000 0.499 168 G N 1.121 109.898 108.800 -0.039 0.000 2.179 168 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.257 168 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.257 168 G C -0.042 174.824 174.900 -0.056 0.000 1.010 168 G CA 0.570 45.641 45.100 -0.049 0.000 0.736 168 G HN 0.961 nan 8.290 nan 0.000 0.513 169 E N -0.876 119.291 120.200 -0.054 0.000 2.249 169 E HA 0.667 5.017 4.350 -0.000 0.000 0.280 169 E C 0.266 176.773 176.600 -0.154 0.000 1.016 169 E CA 0.091 56.410 56.400 -0.136 0.000 0.830 169 E CB 1.414 31.035 29.700 -0.132 0.000 1.081 169 E HN 0.891 nan 8.360 nan 0.000 0.395 170 V N 4.920 124.707 119.914 -0.211 0.000 2.349 170 V HA 0.348 4.468 4.120 -0.000 0.000 0.284 170 V C -1.362 174.723 176.094 -0.013 0.000 1.014 170 V CA -0.576 61.695 62.300 -0.048 0.000 0.826 170 V CB 0.484 nan 31.823 nan 0.000 1.009 170 V HN 0.563 nan 8.190 nan 0.000 0.431 171 Y N 2.692 123.191 120.300 0.332 0.000 2.323 171 Y HA 0.687 5.237 4.550 -0.000 0.000 0.331 171 Y C 0.794 177.024 175.900 0.551 0.000 1.092 171 Y CA -0.504 57.869 58.100 0.454 0.000 1.150 171 Y CB 2.182 40.927 38.460 0.474 0.000 1.200 171 Y HN 0.553 nan 8.280 nan 0.000 0.472 172 T N 2.464 117.452 114.554 0.724 0.000 2.812 172 T HA 0.230 4.580 4.350 -0.000 0.000 0.282 172 T C -1.118 173.717 174.700 0.225 0.000 0.990 172 T CA -0.585 61.779 62.100 0.440 0.000 0.960 172 T CB 0.760 69.781 68.868 0.255 0.000 0.948 172 T HN 0.762 nan 8.240 nan 0.000 0.438 173 c N 4.970 123.405 118.600 -0.275 0.000 2.285 173 c HA 0.602 5.172 4.570 -0.000 0.000 0.335 173 c C 0.139 174.056 174.090 -0.287 0.000 1.267 173 c CA -0.321 55.548 56.329 -0.766 0.000 1.762 173 c CB -0.708 41.181 42.510 -1.035 0.000 2.365 173 c HN 0.962 nan 8.230 nan 0.000 0.527 174 Q N 4.806 124.510 119.800 -0.161 0.000 2.337 174 Q HA 0.743 5.083 4.340 -0.000 0.000 0.266 174 Q C -1.761 174.175 176.000 -0.106 0.000 1.023 174 Q CA -0.509 55.248 55.803 -0.078 0.000 0.829 174 Q CB 1.863 30.623 28.738 0.036 0.000 1.306 174 Q HN 0.657 nan 8.270 nan 0.000 0.449 175 V N 3.350 123.194 119.914 -0.117 0.000 2.588 175 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 175 V C -0.994 175.035 176.094 -0.109 0.000 1.042 175 V CA -0.680 61.537 62.300 -0.139 0.000 0.877 175 V CB 1.971 33.686 31.823 -0.181 0.000 0.996 175 V HN 0.872 nan 8.190 nan 0.000 0.425 176 E N 3.248 123.386 120.200 -0.102 0.000 2.248 176 E HA 0.614 4.964 4.350 -0.000 0.000 0.267 176 E C -1.242 175.319 176.600 -0.066 0.000 0.877 176 E CA -0.698 55.654 56.400 -0.080 0.000 0.759 176 E CB 2.528 32.188 29.700 -0.067 0.000 1.182 176 E HN 0.766 nan 8.360 nan 0.000 0.418 177 H N 2.449 121.412 119.070 -0.179 0.000 3.046 177 H HA 0.191 4.747 4.556 -0.000 0.000 0.363 177 H C -2.429 172.825 175.328 -0.123 0.000 1.203 177 H CA -2.063 53.870 56.048 -0.191 0.000 1.169 177 H CB 2.419 32.026 29.762 -0.258 0.000 1.851 177 H HN 0.239 nan 8.280 nan 0.000 0.546 178 P HA -0.081 nan 4.420 nan 0.000 0.236 178 P C 0.845 178.016 177.300 -0.214 0.000 1.172 178 P CA 1.136 64.005 63.100 -0.384 0.000 0.759 178 P CB 0.178 31.662 31.700 -0.361 0.000 0.843 179 S N -2.858 112.769 115.700 -0.122 0.000 2.540 179 S HA 0.197 4.667 4.470 -0.000 0.000 0.218 179 S C 0.438 174.952 174.600 -0.142 0.000 0.977 179 S CA -0.257 57.990 58.200 0.080 0.000 0.918 179 S CB -0.206 63.233 63.200 0.399 0.000 0.806 179 S HN -0.095 nan 8.310 nan 0.000 0.496 180 V N 1.876 121.695 119.914 -0.158 0.000 2.760 180 V HA 0.415 4.535 4.120 -0.000 0.000 0.309 180 V C 0.934 176.963 176.094 -0.109 0.000 1.077 180 V CA -0.182 61.985 62.300 -0.221 0.000 0.910 180 V CB 2.415 34.083 31.823 -0.260 0.000 1.008 180 V HN 0.531 nan 8.190 nan 0.000 0.424 181 T N 0.237 114.745 114.554 -0.076 0.000 2.983 181 T HA 0.061 4.410 4.350 -0.000 0.000 0.250 181 T C 1.129 175.800 174.700 -0.048 0.000 1.037 181 T CA 0.798 62.870 62.100 -0.048 0.000 1.142 181 T CB -0.010 68.843 68.868 -0.024 0.000 0.876 181 T HN 0.636 nan 8.240 nan 0.000 0.455 182 S N 2.110 117.781 115.700 -0.048 0.000 2.305 182 S HA 0.677 5.147 4.470 -0.000 0.000 0.239 182 S C 0.285 174.846 174.600 -0.064 0.000 1.259 182 S CA -0.528 57.642 58.200 -0.050 0.000 0.998 182 S CB -0.227 62.947 63.200 -0.043 0.000 0.967 182 S HN 0.770 nan 8.310 nan 0.000 0.469 183 A N 0.354 123.135 122.820 -0.066 0.000 2.374 183 A HA 0.630 4.950 4.320 -0.000 0.000 0.305 183 A C -0.820 176.720 177.584 -0.074 0.000 1.053 183 A CA -0.783 51.209 52.037 -0.074 0.000 0.726 183 A CB 0.477 19.432 19.000 -0.076 0.000 1.229 183 A HN 0.480 nan 8.150 nan 0.000 0.431 184 L N 2.135 123.310 121.223 -0.079 0.000 2.426 184 L HA 0.524 4.864 4.340 -0.000 0.000 0.271 184 L C 0.793 177.617 176.870 -0.077 0.000 1.169 184 L CA 0.482 55.282 54.840 -0.067 0.000 0.836 184 L CB 0.163 42.184 42.059 -0.063 0.000 1.112 184 L HN 0.863 nan 8.230 nan 0.000 0.465 185 T N -0.505 114.012 114.554 -0.061 0.000 2.881 185 T HA 0.635 4.985 4.350 -0.000 0.000 0.290 185 T C -0.500 174.183 174.700 -0.027 0.000 1.000 185 T CA -0.803 61.259 62.100 -0.064 0.000 0.978 185 T CB 1.915 70.739 68.868 -0.073 0.000 0.997 185 T HN 0.488 nan 8.240 nan 0.000 0.443 186 V N 1.376 121.276 119.914 -0.023 0.000 2.656 186 V HA 0.688 4.808 4.120 -0.000 0.000 0.307 186 V C -0.898 175.270 176.094 0.124 0.000 1.051 186 V CA -0.720 61.608 62.300 0.047 0.000 0.893 186 V CB 1.769 33.630 31.823 0.064 0.000 0.999 186 V HN 1.019 nan 8.190 nan 0.000 0.426 187 E N 4.794 125.098 120.200 0.173 0.000 2.204 187 E HA 0.418 4.768 4.350 -0.000 0.000 0.276 187 E C -1.701 175.110 176.600 0.351 0.000 0.974 187 E CA -0.415 56.136 56.400 0.251 0.000 0.815 187 E CB 2.372 32.163 29.700 0.150 0.000 1.119 187 E HN 0.801 nan 8.360 nan 0.000 0.393 188 W N 3.182 124.636 121.300 0.256 0.000 2.785 188 W HA 0.346 5.006 4.660 -0.000 0.000 0.333 188 W C -0.966 175.698 176.519 0.243 0.000 1.062 188 W CA -0.648 56.839 57.345 0.238 0.000 1.233 188 W CB 1.142 30.762 29.460 0.267 0.000 1.413 188 W HN 0.282 nan 8.180 nan 0.000 0.489 189 R N 4.405 124.476 120.500 -0.715 0.000 2.387 189 R HA 0.633 4.973 4.340 -0.000 0.000 0.314 189 R C 0.234 175.718 176.300 -1.360 0.000 0.958 189 R CA -0.602 55.063 56.100 -0.725 0.000 0.846 189 R CB 1.617 31.710 30.300 -0.345 0.000 1.147 189 R HN 0.669 nan 8.270 nan 0.000 0.447 190 A N 0.000 122.272 122.820 -0.913 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 51.711 52.037 -0.543 0.000 0.836 190 A CB 0.000 19.011 19.000 0.019 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486