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 1c5f_1_E DATA FIRST_RESID 4 DATA SEQUENCE KDRRRVFLDV TIDGNLAGRI VMELYNDIAP RTCNNFLMLC TGMAGTGKIS DATA SEQUENCE GKPLHYKGST FHRVIKNFMI QGGDFTKGDG TGGESIYGGM FDDEEFVMKH DATA SEQUENCE DEPFVVSMAN KGPNTNGSQF FITTTPAPHL NNIHVVFGKV VSGQEVVTKI DATA SEQUENCE EYLKTNSKNR PLADVVILNC GELV 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.620 176.600 0.033 0.000 0.988 4 K CA 0.000 56.305 56.287 0.030 0.000 0.838 4 K CB 0.000 32.514 32.500 0.023 0.000 1.064 5 D N 1.708 122.131 120.400 0.038 0.000 2.363 5 D HA 0.152 4.792 4.640 -0.000 0.000 0.214 5 D C -0.125 176.205 176.300 0.050 0.000 1.093 5 D CA -0.007 54.016 54.000 0.038 0.000 0.837 5 D CB 0.275 41.095 40.800 0.033 0.000 0.948 5 D HN 0.037 nan 8.370 nan 0.000 0.507 6 R N 1.329 121.867 120.500 0.063 0.000 2.640 6 R HA 0.155 4.495 4.340 -0.000 0.000 0.270 6 R C 0.295 176.636 176.300 0.067 0.000 1.024 6 R CA 0.076 56.223 56.100 0.079 0.000 1.085 6 R CB 0.623 30.986 30.300 0.104 0.000 0.963 6 R HN -0.114 nan 8.270 nan 0.000 0.426 7 R N 2.774 123.317 120.500 0.072 0.000 2.486 7 R HA 0.352 4.692 4.340 -0.000 0.000 0.286 7 R C 0.022 176.365 176.300 0.071 0.000 0.999 7 R CA -0.557 55.584 56.100 0.067 0.000 0.993 7 R CB 1.204 31.544 30.300 0.067 0.000 1.084 7 R HN 0.523 nan 8.270 nan 0.000 0.487 8 R N 0.971 121.515 120.500 0.074 0.000 2.534 8 R HA 0.467 4.807 4.340 -0.000 0.000 0.301 8 R C -0.203 176.168 176.300 0.117 0.000 0.961 8 R CA -0.793 55.359 56.100 0.085 0.000 0.871 8 R CB 2.012 32.359 30.300 0.078 0.000 1.170 8 R HN 0.489 nan 8.270 nan 0.000 0.446 9 V N -0.063 119.928 119.914 0.128 0.000 3.113 9 V HA 0.825 4.945 4.120 -0.000 0.000 0.316 9 V C -0.654 175.552 176.094 0.185 0.000 1.125 9 V CA -1.032 61.333 62.300 0.108 0.000 1.026 9 V CB 1.696 33.552 31.823 0.054 0.000 1.080 9 V HN 0.711 nan 8.190 nan 0.000 0.444 10 F N -0.112 119.864 119.950 0.043 0.000 2.613 10 F HA 0.910 5.436 4.527 -0.000 0.000 0.314 10 F C -1.515 174.311 175.800 0.043 0.000 1.075 10 F CA -1.427 56.598 58.000 0.042 0.000 0.945 10 F CB 1.863 40.880 39.000 0.029 0.000 1.310 10 F HN 0.472 nan 8.300 nan 0.000 0.467 11 L N 2.648 124.046 121.223 0.292 0.000 2.404 11 L HA 0.406 4.746 4.340 -0.000 0.000 0.272 11 L C -1.461 175.582 176.870 0.289 0.000 0.980 11 L CA -0.736 54.225 54.840 0.202 0.000 0.836 11 L CB 1.837 44.009 42.059 0.188 0.000 1.238 11 L HN 0.597 nan 8.230 nan 0.000 0.408 12 D N 3.187 123.759 120.400 0.287 0.000 2.232 12 D HA 0.428 5.068 4.640 -0.000 0.000 0.242 12 D C -0.440 175.957 176.300 0.162 0.000 1.093 12 D CA -0.095 54.032 54.000 0.211 0.000 0.845 12 D CB 2.901 43.821 40.800 0.199 0.000 1.124 12 D HN 0.032 nan 8.370 nan 0.000 0.467 13 V N 1.912 121.914 119.914 0.147 0.000 2.715 13 V HA 0.550 4.670 4.120 -0.000 0.000 0.310 13 V C 0.474 176.632 176.094 0.106 0.000 1.054 13 V CA -0.622 61.767 62.300 0.149 0.000 0.928 13 V CB 2.105 34.042 31.823 0.189 0.000 1.007 13 V HN 0.700 nan 8.190 nan 0.000 0.437 14 T N 1.311 115.927 114.554 0.103 0.000 2.907 14 T HA 0.808 5.158 4.350 -0.000 0.000 0.292 14 T C -0.853 173.896 174.700 0.081 0.000 1.043 14 T CA -0.618 61.528 62.100 0.077 0.000 1.003 14 T CB 1.808 70.713 68.868 0.062 0.000 1.084 14 T HN 0.372 nan 8.240 nan 0.000 0.483 15 I N 1.943 122.551 120.570 0.063 0.000 2.448 15 I HA 0.314 4.484 4.170 -0.000 0.000 0.281 15 I C -0.607 175.538 176.117 0.048 0.000 1.027 15 I CA -0.527 60.809 61.300 0.059 0.000 1.111 15 I CB 1.265 39.295 38.000 0.050 0.000 1.236 15 I HN 0.720 nan 8.210 nan 0.000 0.452 16 D N 5.123 125.552 120.400 0.048 0.000 2.800 16 D HA -0.177 4.463 4.640 -0.000 0.000 0.232 16 D C 1.145 177.466 176.300 0.035 0.000 1.137 16 D CA 1.820 55.844 54.000 0.039 0.000 0.718 16 D CB -0.838 39.982 40.800 0.034 0.000 1.084 16 D HN 1.107 nan 8.370 nan 0.000 0.432 17 G N -1.135 107.688 108.800 0.039 0.000 2.253 17 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.251 17 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.251 17 G C 0.220 175.139 174.900 0.033 0.000 0.998 17 G CA 0.181 45.301 45.100 0.034 0.000 0.621 17 G HN 0.429 nan 8.290 nan 0.000 0.524 18 N N 1.210 119.930 118.700 0.033 0.000 2.444 18 N HA 0.445 5.185 4.740 -0.000 0.000 0.271 18 N C 0.772 176.303 175.510 0.035 0.000 1.069 18 N CA -0.260 52.808 53.050 0.030 0.000 0.965 18 N CB 1.037 39.540 38.487 0.027 0.000 1.092 18 N HN 0.374 nan 8.380 nan 0.000 0.476 19 L N 1.448 122.691 121.223 0.032 0.000 2.601 19 L HA -0.043 4.297 4.340 -0.000 0.000 0.277 19 L C 1.460 178.351 176.870 0.036 0.000 1.219 19 L CA -0.067 54.794 54.840 0.036 0.000 0.915 19 L CB 0.186 42.262 42.059 0.028 0.000 1.160 19 L HN 0.602 nan 8.230 nan 0.000 0.494 20 A N 2.814 125.661 122.820 0.045 0.000 2.115 20 A HA 0.562 4.882 4.320 -0.000 0.000 0.211 20 A C 0.971 178.576 177.584 0.035 0.000 1.169 20 A CA 0.642 52.703 52.037 0.041 0.000 0.787 20 A CB 0.144 19.175 19.000 0.051 0.000 0.858 20 A HN 1.004 nan 8.150 nan 0.000 0.474 21 G N -1.069 107.755 108.800 0.040 0.000 2.343 21 G HA2 0.194 4.154 3.960 -0.000 0.000 0.562 21 G HA3 0.194 4.154 3.960 -0.000 0.000 0.562 21 G C -0.696 174.234 174.900 0.050 0.000 1.269 21 G CA -0.340 44.778 45.100 0.030 0.000 1.011 21 G HN 0.654 nan 8.290 nan 0.000 0.498 22 R N -0.503 120.019 120.500 0.037 0.000 2.562 22 R HA 0.731 5.071 4.340 -0.000 0.000 0.298 22 R C -0.615 175.725 176.300 0.066 0.000 0.961 22 R CA -0.941 55.199 56.100 0.067 0.000 0.881 22 R CB 1.003 31.316 30.300 0.022 0.000 1.159 22 R HN 0.511 nan 8.270 nan 0.000 0.450 23 I N 4.691 125.331 120.570 0.117 0.000 2.339 23 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 23 I C -0.540 175.651 176.117 0.124 0.000 0.994 23 I CA -1.005 60.351 61.300 0.093 0.000 1.191 23 I CB 1.938 40.011 38.000 0.121 0.000 1.343 23 I HN 0.291 nan 8.210 nan 0.000 0.458 24 V N 7.527 127.482 119.914 0.068 0.000 2.459 24 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 24 V C -0.024 176.090 176.094 0.033 0.000 1.029 24 V CA -0.444 61.906 62.300 0.084 0.000 0.874 24 V CB 1.685 33.539 31.823 0.051 0.000 0.985 24 V HN 0.665 nan 8.190 nan 0.000 0.438 25 M N 3.743 123.371 119.600 0.047 0.000 2.395 25 M HA 0.503 4.983 4.480 -0.000 0.000 0.307 25 M C -0.547 175.737 176.300 -0.027 0.000 1.091 25 M CA -0.375 54.908 55.300 -0.029 0.000 0.919 25 M CB 2.517 35.079 32.600 -0.063 0.000 1.662 25 M HN 0.677 nan 8.290 nan 0.000 0.440 26 E N 3.575 123.721 120.200 -0.090 0.000 2.146 26 E HA 0.502 4.852 4.350 -0.000 0.000 0.282 26 E C -1.625 174.864 176.600 -0.184 0.000 0.989 26 E CA -0.506 55.855 56.400 -0.065 0.000 0.799 26 E CB 0.955 30.643 29.700 -0.021 0.000 1.088 26 E HN 0.623 nan 8.360 nan 0.000 0.397 27 L N 4.933 126.112 121.223 -0.074 0.000 2.276 27 L HA 0.244 4.584 4.340 -0.000 0.000 0.286 27 L C -0.585 176.308 176.870 0.037 0.000 1.061 27 L CA -0.990 53.806 54.840 -0.074 0.000 0.807 27 L CB 0.503 42.626 42.059 0.106 0.000 1.177 27 L HN 0.651 nan 8.230 nan 0.000 0.429 28 Y N 3.139 123.473 120.300 0.057 0.000 2.724 28 Y HA 0.032 4.582 4.550 -0.000 0.000 0.354 28 Y C 1.583 177.525 175.900 0.069 0.000 1.270 28 Y CA -1.034 57.094 58.100 0.047 0.000 1.902 28 Y CB -1.247 37.229 38.460 0.027 0.000 1.981 28 Y HN 0.596 nan 8.280 nan 0.000 0.428 29 N N 0.224 119.041 118.700 0.196 0.000 2.453 29 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 29 N C 0.783 176.357 175.510 0.107 0.000 1.041 29 N CA 1.082 54.215 53.050 0.138 0.000 0.900 29 N CB -0.134 38.414 38.487 0.102 0.000 0.961 29 N HN 0.544 nan 8.380 nan 0.000 0.443 30 D N 0.632 121.095 120.400 0.106 0.000 2.371 30 D HA -0.048 4.591 4.640 -0.000 0.000 0.221 30 D C 1.494 177.827 176.300 0.055 0.000 0.986 30 D CA 0.270 54.309 54.000 0.065 0.000 0.899 30 D CB -0.002 40.828 40.800 0.049 0.000 0.902 30 D HN 0.426 nan 8.370 nan 0.000 0.530 31 I N -0.448 120.173 120.570 0.085 0.000 4.338 31 I HA 0.196 4.366 4.170 -0.000 0.000 0.315 31 I C 0.884 177.052 176.117 0.085 0.000 1.262 31 I CA 0.134 61.474 61.300 0.067 0.000 1.298 31 I CB 0.716 38.743 38.000 0.045 0.000 1.257 31 I HN -0.025 nan 8.210 nan 0.000 0.444 32 A N 1.774 124.669 122.820 0.126 0.000 3.355 32 A HA 0.415 4.735 4.320 -0.000 0.000 0.290 32 A C -1.878 175.768 177.584 0.102 0.000 0.973 32 A CA -0.909 51.196 52.037 0.114 0.000 0.933 32 A CB -0.297 18.805 19.000 0.171 0.000 1.138 32 A HN -0.055 nan 8.150 nan 0.000 0.490 33 P HA -0.260 nan 4.420 nan 0.000 0.215 33 P C 1.334 178.662 177.300 0.045 0.000 1.163 33 P CA 1.319 64.452 63.100 0.056 0.000 0.894 33 P CB 0.177 31.898 31.700 0.036 0.000 0.791 34 R N -0.772 119.748 120.500 0.034 0.000 2.092 34 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 34 R C 2.465 178.776 176.300 0.018 0.000 1.119 34 R CA 1.756 57.868 56.100 0.020 0.000 0.970 34 R CB -1.156 29.111 30.300 -0.055 0.000 0.864 34 R HN 0.277 nan 8.270 nan 0.000 0.440 35 T N 0.323 114.917 114.554 0.068 0.000 2.777 35 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 35 T C 2.111 176.692 174.700 -0.197 0.000 1.040 35 T CA 1.176 63.272 62.100 -0.007 0.000 1.141 35 T CB -0.335 68.496 68.868 -0.061 0.000 0.868 35 T HN 0.306 nan 8.240 nan 0.000 0.444 36 C N 1.625 120.897 119.300 -0.045 0.000 2.425 36 C HA -0.022 4.438 4.460 -0.000 0.000 0.277 36 C C 2.812 177.842 174.990 0.068 0.000 1.280 36 C CA 0.617 59.679 59.018 0.072 0.000 1.744 36 C CB -1.298 26.532 27.740 0.150 0.000 1.989 36 C HN 0.624 nan 8.230 nan 0.000 0.491 37 N N 1.329 120.041 118.700 0.020 0.000 2.188 37 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 37 N C 1.427 176.877 175.510 -0.101 0.000 1.018 37 N CA 1.612 54.654 53.050 -0.014 0.000 0.858 37 N CB -0.442 38.049 38.487 0.007 0.000 0.989 37 N HN 0.552 nan 8.380 nan 0.000 0.426 38 N N -0.684 117.920 118.700 -0.162 0.000 2.106 38 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 38 N C 1.531 176.973 175.510 -0.113 0.000 1.029 38 N CA 1.112 53.986 53.050 -0.293 0.000 0.848 38 N CB -0.509 37.746 38.487 -0.386 0.000 1.007 38 N HN 0.246 nan 8.380 nan 0.000 0.423 39 F N 0.799 120.655 119.950 -0.158 0.000 2.102 39 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 39 F C 2.108 177.909 175.800 0.002 0.000 1.105 39 F CA 0.879 58.873 58.000 -0.009 0.000 1.239 39 F CB -0.570 38.459 39.000 0.049 0.000 0.991 39 F HN 0.130 nan 8.300 nan 0.000 0.474 40 L N 0.297 121.568 121.223 0.080 0.000 1.990 40 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 40 L C 2.158 178.935 176.870 -0.155 0.000 1.072 40 L CA 2.075 56.900 54.840 -0.026 0.000 0.755 40 L CB -1.150 40.919 42.059 0.017 0.000 0.889 40 L HN 0.202 nan 8.230 nan 0.000 0.432 41 M N -0.646 118.848 119.600 -0.177 0.000 2.202 41 M HA -0.193 4.287 4.480 -0.000 0.000 0.262 41 M C 2.374 178.485 176.300 -0.313 0.000 1.063 41 M CA 1.351 56.510 55.300 -0.236 0.000 1.097 41 M CB -1.202 31.245 32.600 -0.255 0.000 1.382 41 M HN 0.294 nan 8.290 nan 0.000 0.413 42 L N -1.357 119.630 121.223 -0.393 0.000 2.217 42 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 42 L C 2.445 179.064 176.870 -0.418 0.000 1.107 42 L CA 0.551 55.030 54.840 -0.601 0.000 0.783 42 L CB -0.521 40.885 42.059 -1.088 0.000 0.919 42 L HN 0.325 nan 8.230 nan 0.000 0.442 43 C N -0.725 118.395 119.300 -0.300 0.000 2.467 43 C HA -0.087 4.373 4.460 -0.000 0.000 0.279 43 C C 2.924 177.866 174.990 -0.080 0.000 1.347 43 C CA 1.362 60.279 59.018 -0.168 0.000 1.748 43 C CB -0.734 26.826 27.740 -0.301 0.000 1.977 43 C HN 0.646 nan 8.230 nan 0.000 0.501 44 T N -2.720 111.731 114.554 -0.172 0.000 3.057 44 T HA 0.268 4.618 4.350 -0.000 0.000 0.254 44 T C 1.571 175.984 174.700 -0.479 0.000 1.094 44 T CA 1.188 63.167 62.100 -0.201 0.000 1.088 44 T CB -0.217 68.545 68.868 -0.177 0.000 0.934 44 T HN 0.835 nan 8.240 nan 0.000 0.497 45 G N 1.968 110.404 108.800 -0.608 0.000 2.225 45 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.267 45 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.267 45 G C 0.674 175.269 174.900 -0.508 0.000 1.024 45 G CA 0.501 45.084 45.100 -0.861 0.000 0.784 45 G HN 0.454 nan 8.290 nan 0.000 0.507 46 M N -0.260 119.132 119.600 -0.347 0.000 2.563 46 M HA 0.334 4.814 4.480 -0.000 0.000 0.231 46 M C 2.139 178.317 176.300 -0.203 0.000 1.136 46 M CA 0.874 56.031 55.300 -0.238 0.000 1.026 46 M CB -0.142 32.350 32.600 -0.180 0.000 1.597 46 M HN 0.616 nan 8.290 nan 0.000 0.495 47 A N -0.491 122.190 122.820 -0.232 0.000 2.348 47 A HA 0.533 4.853 4.320 -0.000 0.000 0.224 47 A C 1.453 178.937 177.584 -0.167 0.000 1.227 47 A CA 0.610 52.531 52.037 -0.193 0.000 0.885 47 A CB -0.192 18.673 19.000 -0.224 0.000 0.933 47 A HN 0.544 nan 8.150 nan 0.000 0.506 48 G N -0.261 108.431 108.800 -0.181 0.000 2.527 48 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.262 48 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.262 48 G C 0.395 175.209 174.900 -0.143 0.000 1.153 48 G CA 0.667 45.681 45.100 -0.144 0.000 0.954 48 G HN 1.706 nan 8.290 nan 0.000 0.552 49 T N -1.395 113.101 114.554 -0.097 0.000 2.932 49 T HA 0.733 5.082 4.350 -0.000 0.000 0.289 49 T C 0.622 175.299 174.700 -0.038 0.000 1.039 49 T CA 0.675 62.733 62.100 -0.070 0.000 1.024 49 T CB 1.727 70.571 68.868 -0.041 0.000 1.090 49 T HN 2.084 nan 8.240 nan 0.000 0.496 50 G N 0.949 109.753 108.800 0.007 0.000 2.406 50 G HA2 0.292 4.252 3.960 -0.000 0.000 0.251 50 G HA3 0.292 4.252 3.960 -0.000 0.000 0.251 50 G C 0.600 175.518 174.900 0.031 0.000 1.271 50 G CA -0.782 44.342 45.100 0.039 0.000 0.859 50 G HN 0.879 nan 8.290 nan 0.000 0.540 51 K N 1.625 122.041 120.400 0.027 0.000 2.103 51 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 51 K C 2.009 178.627 176.600 0.029 0.000 1.048 51 K CA 1.103 57.404 56.287 0.024 0.000 0.930 51 K CB -0.006 32.510 32.500 0.027 0.000 0.716 51 K HN 0.548 nan 8.250 nan 0.000 0.444 52 I N 0.115 120.708 120.570 0.038 0.000 2.628 52 I HA -0.167 4.003 4.170 -0.000 0.000 0.255 52 I C 2.314 178.452 176.117 0.036 0.000 1.119 52 I CA 0.801 62.122 61.300 0.035 0.000 1.448 52 I CB 0.038 38.060 38.000 0.036 0.000 1.133 52 I HN 0.135 nan 8.210 nan 0.000 0.438 53 S N 0.098 115.829 115.700 0.052 0.000 2.439 53 S HA 0.139 4.609 4.470 -0.000 0.000 0.224 53 S C 1.871 176.504 174.600 0.056 0.000 1.029 53 S CA 0.620 58.855 58.200 0.059 0.000 0.946 53 S CB 0.291 63.548 63.200 0.095 0.000 0.797 53 S HN 0.538 nan 8.310 nan 0.000 0.504 54 G N 1.335 110.166 108.800 0.052 0.000 2.212 54 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.266 54 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.266 54 G C 0.088 175.009 174.900 0.036 0.000 0.978 54 G CA 0.451 45.570 45.100 0.032 0.000 0.632 54 G HN 0.497 nan 8.290 nan 0.000 0.537 55 K N 1.510 121.954 120.400 0.075 0.000 2.185 55 K HA 0.397 4.716 4.320 -0.000 0.000 0.271 55 K C -2.195 174.411 176.600 0.011 0.000 1.013 55 K CA -1.989 54.346 56.287 0.080 0.000 0.943 55 K CB 0.886 33.500 32.500 0.191 0.000 0.998 55 K HN 0.194 nan 8.250 nan 0.000 0.468 56 P HA 0.053 nan 4.420 nan 0.000 0.267 56 P C -0.235 176.816 177.300 -0.415 0.000 1.205 56 P CA -0.003 62.991 63.100 -0.177 0.000 0.765 56 P CB 0.351 31.970 31.700 -0.136 0.000 0.828 57 L N 4.426 125.409 121.223 -0.399 0.000 2.382 57 L HA 0.187 4.527 4.340 -0.000 0.000 0.259 57 L C 0.945 177.427 176.870 -0.647 0.000 1.291 57 L CA 0.390 54.875 54.840 -0.593 0.000 1.176 57 L CB -1.305 40.571 42.059 -0.305 0.000 1.373 57 L HN 0.525 nan 8.230 nan 0.000 0.426 58 H N -0.350 118.099 119.070 -1.035 0.000 2.954 58 H HA 0.155 4.711 4.556 -0.000 0.000 0.361 58 H C -0.273 174.716 175.328 -0.566 0.000 1.122 58 H CA -0.783 54.868 56.048 -0.661 0.000 1.217 58 H CB 1.701 31.227 29.762 -0.393 0.000 1.776 58 H HN 0.214 nan 8.280 nan 0.000 0.533 59 Y N 2.165 122.324 120.300 -0.235 0.000 2.457 59 Y HA -0.039 4.510 4.550 -0.000 0.000 0.292 59 Y C 1.305 177.038 175.900 -0.278 0.000 1.125 59 Y CA 0.460 58.471 58.100 -0.148 0.000 1.254 59 Y CB -0.030 38.369 38.460 -0.102 0.000 1.012 59 Y HN 0.393 nan 8.280 nan 0.000 0.555 60 K N 0.443 120.547 120.400 -0.494 0.000 2.473 60 K HA 0.091 4.411 4.320 -0.000 0.000 0.277 60 K C 1.181 177.661 176.600 -0.200 0.000 1.052 60 K CA 1.192 57.202 56.287 -0.462 0.000 1.114 60 K CB -0.361 31.633 32.500 -0.843 0.000 0.869 60 K HN 0.547 nan 8.250 nan 0.000 0.481 61 G N 2.281 111.028 108.800 -0.089 0.000 2.258 61 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.233 61 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.233 61 G C 0.160 175.069 174.900 0.015 0.000 1.006 61 G CA 0.291 45.376 45.100 -0.025 0.000 0.620 61 G HN 0.897 nan 8.290 nan 0.000 0.511 62 S N 0.236 115.959 115.700 0.038 0.000 2.617 62 S HA 0.666 5.136 4.470 -0.000 0.000 0.255 62 S C 0.512 175.107 174.600 -0.009 0.000 1.318 62 S CA 1.118 59.359 58.200 0.069 0.000 0.978 62 S CB 1.467 64.774 63.200 0.178 0.000 0.961 62 S HN 1.889 nan 8.310 nan 0.000 0.582 63 T N -2.621 111.915 114.554 -0.029 0.000 2.858 63 T HA 0.677 5.027 4.350 -0.000 0.000 0.285 63 T C -1.138 173.460 174.700 -0.170 0.000 1.052 63 T CA -0.854 61.222 62.100 -0.041 0.000 1.009 63 T CB 0.590 69.495 68.868 0.061 0.000 1.241 63 T HN 0.432 nan 8.240 nan 0.000 0.542 64 F N 2.345 122.305 119.950 0.016 0.000 2.293 64 F HA 0.343 4.870 4.527 -0.000 0.000 0.370 64 F C 1.780 177.539 175.800 -0.068 0.000 1.090 64 F CA -0.873 57.081 58.000 -0.077 0.000 1.133 64 F CB 0.778 39.734 39.000 -0.072 0.000 1.360 64 F HN 0.781 nan 8.300 nan 0.000 0.489 65 H N 1.911 121.012 119.070 0.051 0.000 2.512 65 H HA 0.145 4.700 4.556 -0.000 0.000 0.279 65 H C 0.410 175.753 175.328 0.026 0.000 0.999 65 H CA 0.220 56.285 56.048 0.028 0.000 1.283 65 H CB 0.422 30.178 29.762 -0.010 0.000 1.421 65 H HN 0.451 nan 8.280 nan 0.000 0.554 66 R N 1.417 121.662 120.500 -0.426 0.000 2.532 66 R HA 0.461 4.801 4.340 -0.000 0.000 0.297 66 R C -1.607 174.582 176.300 -0.185 0.000 0.984 66 R CA -0.650 55.308 56.100 -0.236 0.000 0.884 66 R CB 2.175 32.321 30.300 -0.257 0.000 1.182 66 R HN 0.113 nan 8.270 nan 0.000 0.442 67 V N 2.223 122.067 119.914 -0.117 0.000 2.709 67 V HA 0.681 4.800 4.120 -0.000 0.000 0.308 67 V C -0.740 175.290 176.094 -0.107 0.000 1.062 67 V CA -0.797 61.423 62.300 -0.134 0.000 0.901 67 V CB 2.002 33.743 31.823 -0.136 0.000 1.003 67 V HN 0.757 nan 8.190 nan 0.000 0.425 68 I N 3.274 123.780 120.570 -0.106 0.000 2.468 68 I HA 0.418 4.588 4.170 -0.000 0.000 0.284 68 I C 0.192 176.245 176.117 -0.106 0.000 1.038 68 I CA -0.743 60.535 61.300 -0.038 0.000 1.083 68 I CB 1.994 40.086 38.000 0.154 0.000 1.223 68 I HN 0.694 nan 8.210 nan 0.000 0.443 69 K N 5.559 125.828 120.400 -0.218 0.000 2.569 69 K HA -0.071 4.248 4.320 -0.000 0.000 0.280 69 K C 0.464 176.971 176.600 -0.154 0.000 0.984 69 K CA 0.548 56.594 56.287 -0.402 0.000 1.064 69 K CB 0.042 32.387 32.500 -0.259 0.000 0.866 69 K HN 0.612 nan 8.250 nan 0.000 0.492 70 N N 0.543 119.159 118.700 -0.140 0.000 2.713 70 N HA -0.256 4.484 4.740 -0.000 0.000 0.251 70 N C -0.232 175.360 175.510 0.137 0.000 1.117 70 N CA 1.554 54.650 53.050 0.075 0.000 0.770 70 N CB -0.991 37.556 38.487 0.100 0.000 1.137 70 N HN 0.553 nan 8.380 nan 0.000 0.566 71 F N -0.176 119.705 119.950 -0.115 0.000 1.965 71 F HA 0.523 5.050 4.527 -0.000 0.000 0.237 71 F C 0.223 175.982 175.800 -0.067 0.000 1.132 71 F CA 1.228 59.183 58.000 -0.075 0.000 1.272 71 F CB 0.082 39.035 39.000 -0.077 0.000 1.657 71 F HN 0.007 nan 8.300 nan 0.000 0.525 72 M N 0.989 120.355 119.600 -0.391 0.000 3.118 72 M HA 0.416 4.895 4.480 -0.000 0.000 0.276 72 M C -1.972 174.142 176.300 -0.310 0.000 1.099 72 M CA -1.119 53.923 55.300 -0.430 0.000 0.802 72 M CB 1.457 33.665 32.600 -0.652 0.000 1.618 72 M HN 0.212 nan 8.290 nan 0.000 0.535 73 I N -0.880 119.572 120.570 -0.197 0.000 2.569 73 I HA 0.862 5.032 4.170 -0.000 0.000 0.296 73 I C -1.284 174.827 176.117 -0.010 0.000 1.028 73 I CA -0.553 60.643 61.300 -0.173 0.000 1.082 73 I CB 2.108 39.898 38.000 -0.350 0.000 1.264 73 I HN 0.992 nan 8.210 nan 0.000 0.429 74 Q N 4.315 124.096 119.800 -0.032 0.000 2.375 74 Q HA 0.807 5.147 4.340 -0.000 0.000 0.271 74 Q C -1.130 174.723 176.000 -0.245 0.000 1.074 74 Q CA -0.606 55.127 55.803 -0.116 0.000 0.808 74 Q CB 2.534 31.119 28.738 -0.256 0.000 1.327 74 Q HN 1.107 nan 8.270 nan 0.000 0.441 75 G N -0.132 108.353 108.800 -0.524 0.000 2.731 75 G HA2 0.586 4.546 3.960 -0.000 0.000 0.309 75 G HA3 0.586 4.546 3.960 -0.000 0.000 0.309 75 G C 0.147 174.687 174.900 -0.600 0.000 1.273 75 G CA -0.104 44.649 45.100 -0.579 0.000 0.798 75 G HN 1.298 nan 8.290 nan 0.000 0.509 76 G N -0.810 107.779 108.800 -0.352 0.000 2.213 76 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.226 76 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.226 76 G C 0.171 175.187 174.900 0.194 0.000 0.992 76 G CA 0.689 45.871 45.100 0.137 0.000 0.632 76 G HN 0.897 nan 8.290 nan 0.000 0.511 77 D N 1.100 121.506 120.400 0.010 0.000 2.470 77 D HA 0.395 5.034 4.640 -0.000 0.000 0.226 77 D C 1.403 177.645 176.300 -0.096 0.000 1.196 77 D CA -0.581 53.327 54.000 -0.154 0.000 0.979 77 D CB -0.800 39.852 40.800 -0.246 0.000 1.059 77 D HN 0.441 nan 8.370 nan 0.000 0.515 78 F N 0.698 120.685 119.950 0.061 0.000 2.732 78 F HA 0.174 4.701 4.527 -0.000 0.000 0.303 78 F C 1.625 177.432 175.800 0.012 0.000 1.110 78 F CA -0.012 58.011 58.000 0.038 0.000 1.355 78 F CB -0.103 38.932 39.000 0.058 0.000 1.081 78 F HN 0.103 nan 8.300 nan 0.000 0.565 79 T N -3.217 111.248 114.554 -0.149 0.000 3.045 79 T HA 0.203 4.553 4.350 -0.000 0.000 0.239 79 T C 1.600 176.279 174.700 -0.034 0.000 1.008 79 T CA 0.137 62.213 62.100 -0.041 0.000 1.143 79 T CB 0.059 68.839 68.868 -0.146 0.000 0.894 79 T HN 0.047 nan 8.240 nan 0.000 0.451 80 K N 0.518 120.865 120.400 -0.090 0.000 2.435 80 K HA 0.378 4.698 4.320 -0.000 0.000 0.199 80 K C 1.586 178.133 176.600 -0.087 0.000 1.153 80 K CA 0.742 56.984 56.287 -0.076 0.000 0.974 80 K CB 0.444 32.889 32.500 -0.092 0.000 0.997 80 K HN 0.549 nan 8.250 nan 0.000 0.547 81 G N 3.502 112.229 108.800 -0.121 0.000 2.168 81 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 81 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 81 G C 0.076 174.845 174.900 -0.219 0.000 0.997 81 G CA 1.141 46.166 45.100 -0.126 0.000 0.708 81 G HN 0.462 nan 8.290 nan 0.000 0.520 82 D N -2.647 117.554 120.400 -0.331 0.000 2.525 82 D HA 0.417 5.057 4.640 -0.000 0.000 0.231 82 D C 1.601 177.576 176.300 -0.540 0.000 1.216 82 D CA 0.814 54.603 54.000 -0.351 0.000 0.813 82 D CB -0.307 40.408 40.800 -0.141 0.000 1.108 82 D HN 1.435 nan 8.370 nan 0.000 0.524 83 G N 0.271 108.654 108.800 -0.694 0.000 2.201 83 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.212 83 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.212 83 G C 1.224 176.032 174.900 -0.154 0.000 0.994 83 G CA 0.663 45.526 45.100 -0.395 0.000 0.644 83 G HN 0.592 nan 8.290 nan 0.000 0.508 84 T N -1.437 113.024 114.554 -0.155 0.000 3.035 84 T HA 0.511 4.861 4.350 -0.000 0.000 0.259 84 T C 1.544 176.190 174.700 -0.090 0.000 1.078 84 T CA 1.585 63.632 62.100 -0.089 0.000 1.132 84 T CB 0.497 69.322 68.868 -0.073 0.000 0.900 84 T HN 1.358 nan 8.240 nan 0.000 0.480 85 G N -0.351 108.368 108.800 -0.134 0.000 2.990 85 G HA2 0.622 4.582 3.960 -0.000 0.000 0.208 85 G HA3 0.622 4.582 3.960 -0.000 0.000 0.208 85 G C 0.050 174.829 174.900 -0.201 0.000 1.334 85 G CA -0.610 44.401 45.100 -0.148 0.000 1.024 85 G HN 1.176 nan 8.290 nan 0.000 0.574 86 G N -1.451 107.156 108.800 -0.323 0.000 2.742 86 G HA2 0.348 4.308 3.960 -0.000 0.000 0.686 86 G HA3 0.348 4.308 3.960 -0.000 0.000 0.686 86 G C -0.939 173.791 174.900 -0.283 0.000 1.220 86 G CA 0.113 44.913 45.100 -0.501 0.000 0.783 86 G HN 0.753 nan 8.290 nan 0.000 0.646 87 E N -0.197 119.841 120.200 -0.270 0.000 2.367 87 E HA 0.740 5.090 4.350 -0.000 0.000 0.273 87 E C 0.473 177.169 176.600 0.159 0.000 0.903 87 E CA -0.267 56.152 56.400 0.032 0.000 0.764 87 E CB 1.862 31.612 29.700 0.083 0.000 1.252 87 E HN 1.124 nan 8.360 nan 0.000 0.446 88 S N 2.298 118.097 115.700 0.165 0.000 2.693 88 S HA 0.246 4.716 4.470 -0.000 0.000 0.276 88 S C 1.407 175.954 174.600 -0.088 0.000 1.192 88 S CA -0.546 57.708 58.200 0.090 0.000 0.994 88 S CB 0.575 63.923 63.200 0.248 0.000 1.012 88 S HN 0.649 nan 8.310 nan 0.000 0.550 89 I N -1.903 118.440 120.570 -0.378 0.000 3.334 89 I HA 0.077 4.247 4.170 -0.000 0.000 0.282 89 I C 0.327 176.207 176.117 -0.395 0.000 1.313 89 I CA 0.681 61.724 61.300 -0.428 0.000 1.396 89 I CB -0.603 37.052 38.000 -0.575 0.000 1.054 89 I HN 0.567 nan 8.210 nan 0.000 0.495 90 Y N 2.589 122.840 120.300 -0.082 0.000 2.493 90 Y HA 0.538 5.088 4.550 -0.000 0.000 0.275 90 Y C 1.346 177.245 175.900 -0.000 0.000 1.183 90 Y CA -0.598 57.465 58.100 -0.062 0.000 1.258 90 Y CB -0.452 37.950 38.460 -0.098 0.000 1.108 90 Y HN 0.304 nan 8.280 nan 0.000 0.521 91 G N 0.183 109.047 108.800 0.107 0.000 3.285 91 G HA2 0.263 4.223 3.960 -0.000 0.000 0.685 91 G HA3 0.263 4.223 3.960 -0.000 0.000 0.685 91 G C 0.559 175.536 174.900 0.129 0.000 0.938 91 G CA -0.272 44.886 45.100 0.096 0.000 0.778 91 G HN 1.048 nan 8.290 nan 0.000 0.515 92 G N 2.173 111.038 108.800 0.107 0.000 2.582 92 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.288 92 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.288 92 G C 0.677 175.680 174.900 0.173 0.000 1.247 92 G CA 1.272 46.439 45.100 0.111 0.000 0.972 92 G HN 1.646 nan 8.290 nan 0.000 0.557 93 M N 0.102 119.804 119.600 0.170 0.000 2.649 93 M HA 0.762 5.242 4.480 -0.000 0.000 0.294 93 M C 0.000 176.495 176.300 0.324 0.000 1.206 93 M CA -0.484 54.947 55.300 0.218 0.000 0.928 93 M CB 1.718 34.368 32.600 0.083 0.000 1.571 93 M HN 0.797 nan 8.290 nan 0.000 0.501 94 F N -2.279 117.729 119.950 0.097 0.000 2.643 94 F HA 0.615 5.142 4.527 -0.000 0.000 0.314 94 F C -1.146 174.672 175.800 0.030 0.000 1.096 94 F CA -1.559 56.478 58.000 0.062 0.000 0.953 94 F CB 0.403 39.465 39.000 0.104 0.000 1.345 94 F HN 0.344 nan 8.300 nan 0.000 0.468 95 D N 1.391 121.833 120.400 0.069 0.000 2.423 95 D HA 0.095 4.734 4.640 -0.000 0.000 0.238 95 D C -0.622 175.601 176.300 -0.129 0.000 1.142 95 D CA 0.368 54.344 54.000 -0.039 0.000 0.884 95 D CB 0.469 41.277 40.800 0.013 0.000 1.199 95 D HN 0.413 nan 8.370 nan 0.000 0.438 96 D N 2.005 122.314 120.400 -0.152 0.000 2.348 96 D HA 0.053 4.693 4.640 -0.000 0.000 0.253 96 D C 0.776 176.923 176.300 -0.255 0.000 1.161 96 D CA 0.101 53.962 54.000 -0.231 0.000 0.876 96 D CB 0.893 41.572 40.800 -0.202 0.000 1.160 96 D HN 0.303 nan 8.370 nan 0.000 0.459 97 E N 0.864 120.923 120.200 -0.236 0.000 2.855 97 E HA 0.053 4.403 4.350 -0.000 0.000 0.259 97 E C 0.336 176.713 176.600 -0.372 0.000 1.390 97 E CA -0.557 55.732 56.400 -0.185 0.000 1.069 97 E CB 0.756 30.414 29.700 -0.069 0.000 1.172 97 E HN 0.394 nan 8.360 nan 0.000 0.668 98 E N 0.623 120.694 120.200 -0.214 0.000 2.376 98 E HA -0.044 4.306 4.350 -0.000 0.000 0.266 98 E C -0.870 175.602 176.600 -0.213 0.000 1.009 98 E CA -0.197 56.096 56.400 -0.177 0.000 0.902 98 E CB 0.256 29.935 29.700 -0.035 0.000 0.972 98 E HN 0.242 nan 8.360 nan 0.000 0.439 99 F N 5.002 124.991 119.950 0.065 0.000 2.662 99 F HA 0.032 4.559 4.527 -0.000 0.000 0.365 99 F C 1.135 176.974 175.800 0.065 0.000 1.222 99 F CA -0.396 57.651 58.000 0.079 0.000 1.315 99 F CB -0.009 39.042 39.000 0.085 0.000 1.711 99 F HN 0.354 nan 8.300 nan 0.000 0.651 100 V N -0.123 119.875 119.914 0.139 0.000 2.453 100 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 100 V C 1.362 177.509 176.094 0.088 0.000 1.048 100 V CA 0.994 63.352 62.300 0.095 0.000 1.049 100 V CB -0.334 31.515 31.823 0.043 0.000 0.672 100 V HN 0.353 nan 8.190 nan 0.000 0.457 101 M N 1.116 120.776 119.600 0.101 0.000 2.233 101 M HA 0.414 4.894 4.480 -0.000 0.000 0.355 101 M C -0.196 176.150 176.300 0.077 0.000 1.191 101 M CA -0.381 54.962 55.300 0.071 0.000 1.101 101 M CB 1.090 33.749 32.600 0.099 0.000 1.592 101 M HN 0.069 nan 8.290 nan 0.000 0.461 102 K N 1.537 121.970 120.400 0.055 0.000 2.185 102 K HA 0.361 4.681 4.320 -0.000 0.000 0.240 102 K C -0.286 176.323 176.600 0.015 0.000 0.983 102 K CA -0.645 55.700 56.287 0.097 0.000 0.873 102 K CB 0.548 33.119 32.500 0.118 0.000 1.118 102 K HN 0.529 nan 8.250 nan 0.000 0.441 103 H N 0.998 120.112 119.070 0.073 0.000 2.820 103 H HA 0.015 4.571 4.556 -0.000 0.000 0.291 103 H C 0.324 175.682 175.328 0.050 0.000 1.412 103 H CA -0.092 55.990 56.048 0.055 0.000 1.176 103 H CB -0.446 29.355 29.762 0.064 0.000 1.467 103 H HN 0.514 nan 8.280 nan 0.000 0.517 104 D N -0.760 119.712 120.400 0.120 0.000 2.277 104 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 104 D C 0.270 176.615 176.300 0.075 0.000 0.962 104 D CA 0.477 54.533 54.000 0.093 0.000 0.865 104 D CB 0.330 41.172 40.800 0.070 0.000 0.939 104 D HN 0.487 nan 8.370 nan 0.000 0.510 105 E N 0.425 120.665 120.200 0.067 0.000 2.320 105 E HA 0.437 4.787 4.350 -0.000 0.000 0.264 105 E C -2.520 174.100 176.600 0.034 0.000 0.923 105 E CA -2.376 54.060 56.400 0.060 0.000 0.796 105 E CB 2.104 31.849 29.700 0.075 0.000 1.262 105 E HN 0.012 nan 8.360 nan 0.000 0.428 106 P HA 0.116 nan 4.420 nan 0.000 0.276 106 P C -0.397 176.854 177.300 -0.082 0.000 1.252 106 P CA -0.203 62.792 63.100 -0.175 0.000 0.802 106 P CB 0.343 31.867 31.700 -0.295 0.000 1.035 107 F N -3.174 116.768 119.950 -0.014 0.000 3.058 107 F HA -0.214 4.313 4.527 -0.000 0.000 0.295 107 F C 0.894 176.618 175.800 -0.127 0.000 0.875 107 F CA 0.165 58.129 58.000 -0.060 0.000 1.150 107 F CB -2.312 36.662 39.000 -0.043 0.000 1.175 107 F HN 0.132 nan 8.300 nan 0.000 0.599 108 V N -1.832 118.042 119.914 -0.067 0.000 2.863 108 V HA 0.817 4.937 4.120 -0.000 0.000 0.307 108 V C 0.250 176.117 176.094 -0.378 0.000 1.061 108 V CA -0.941 61.234 62.300 -0.208 0.000 1.024 108 V CB 1.964 33.653 31.823 -0.224 0.000 1.049 108 V HN 0.006 nan 8.190 nan 0.000 0.471 109 V N 3.482 123.025 119.914 -0.618 0.000 2.398 109 V HA 0.686 4.806 4.120 -0.000 0.000 0.286 109 V C 0.218 175.672 176.094 -1.067 0.000 1.026 109 V CA 0.174 61.948 62.300 -0.876 0.000 0.868 109 V CB 1.088 32.191 31.823 -1.199 0.000 0.982 109 V HN 1.186 nan 8.190 nan 0.000 0.443 110 S N 4.966 120.118 115.700 -0.915 0.000 2.599 110 S HA 0.718 5.188 4.470 -0.000 0.000 0.287 110 S C -0.774 173.795 174.600 -0.052 0.000 1.105 110 S CA -0.822 57.047 58.200 -0.552 0.000 0.899 110 S CB 1.638 64.409 63.200 -0.714 0.000 1.100 110 S HN 0.536 nan 8.310 nan 0.000 0.482 111 M N 3.183 123.048 119.600 0.442 0.000 2.146 111 M HA 0.429 4.909 4.480 -0.000 0.000 0.357 111 M C 0.347 177.071 176.300 0.706 0.000 1.261 111 M CA -0.367 55.263 55.300 0.550 0.000 1.106 111 M CB 0.443 33.266 32.600 0.371 0.000 1.612 111 M HN 0.788 nan 8.290 nan 0.000 0.470 112 A N 4.632 127.839 122.820 0.645 0.000 2.302 112 A HA 0.678 4.998 4.320 -0.000 0.000 0.285 112 A C 0.120 177.940 177.584 0.392 0.000 1.105 112 A CA -0.373 51.965 52.037 0.503 0.000 0.816 112 A CB 0.401 19.584 19.000 0.306 0.000 1.067 112 A HN 0.965 nan 8.150 nan 0.000 0.489 113 N N -0.704 118.221 118.700 0.376 0.000 3.522 113 N HA 0.429 5.169 4.740 -0.000 0.000 0.328 113 N C -0.696 174.905 175.510 0.152 0.000 1.623 113 N CA -0.277 52.896 53.050 0.206 0.000 0.812 113 N CB 0.638 39.204 38.487 0.132 0.000 2.008 113 N HN 0.448 nan 8.380 nan 0.000 0.601 114 K N -1.772 118.675 120.400 0.078 0.000 2.589 114 K HA 0.601 4.921 4.320 -0.000 0.000 0.198 114 K C 0.010 176.624 176.600 0.023 0.000 1.114 114 K CA -0.329 55.989 56.287 0.052 0.000 1.070 114 K CB 0.564 33.087 32.500 0.038 0.000 0.860 114 K HN 0.828 nan 8.250 nan 0.000 0.536 115 G N 1.244 110.047 108.800 0.005 0.000 2.368 115 G HA2 0.065 4.025 3.960 -0.000 0.000 0.302 115 G HA3 0.065 4.025 3.960 -0.000 0.000 0.302 115 G C -3.242 171.650 174.900 -0.013 0.000 1.329 115 G CA -1.141 43.952 45.100 -0.012 0.000 0.935 115 G HN -0.121 nan 8.290 nan 0.000 0.590 116 P HA 0.154 nan 4.420 nan 0.000 0.265 116 P C -0.027 177.278 177.300 0.007 0.000 1.187 116 P CA 0.281 63.396 63.100 0.024 0.000 0.766 116 P CB 0.185 31.903 31.700 0.030 0.000 0.820 117 N N 0.278 118.977 118.700 -0.002 0.000 2.686 117 N HA -0.156 4.584 4.740 -0.000 0.000 0.261 117 N C -0.342 175.128 175.510 -0.067 0.000 1.001 117 N CA 1.501 54.520 53.050 -0.051 0.000 0.764 117 N CB -1.831 36.644 38.487 -0.021 0.000 0.898 117 N HN 0.562 nan 8.380 nan 0.000 0.544 118 T N -3.512 110.991 114.554 -0.085 0.000 3.633 118 T HA 0.162 4.511 4.350 -0.000 0.000 0.278 118 T C -0.086 174.560 174.700 -0.091 0.000 0.991 118 T CA -0.716 61.348 62.100 -0.060 0.000 1.036 118 T CB 0.244 69.106 68.868 -0.010 0.000 1.148 118 T HN 0.061 nan 8.240 nan 0.000 0.501 119 N N 1.427 119.958 118.700 -0.281 0.000 2.430 119 N HA 0.394 5.134 4.740 -0.000 0.000 0.265 119 N C 0.772 176.221 175.510 -0.102 0.000 1.100 119 N CA 0.091 52.924 53.050 -0.363 0.000 0.961 119 N CB 1.905 39.742 38.487 -1.083 0.000 1.075 119 N HN 0.593 nan 8.380 nan 0.000 0.478 120 G N 0.925 109.792 108.800 0.112 0.000 2.930 120 G HA2 0.034 3.994 3.960 -0.000 0.000 0.209 120 G HA3 0.034 3.994 3.960 -0.000 0.000 0.209 120 G C 0.801 175.883 174.900 0.302 0.000 2.018 120 G CA 0.120 45.340 45.100 0.200 0.000 0.751 120 G HN 0.531 nan 8.290 nan 0.000 0.770 121 S N -1.293 114.556 115.700 0.250 0.000 2.628 121 S HA 0.262 4.732 4.470 -0.000 0.000 0.246 121 S C 0.691 175.650 174.600 0.599 0.000 1.062 121 S CA -0.143 58.304 58.200 0.410 0.000 1.028 121 S CB 0.119 63.498 63.200 0.299 0.000 0.985 121 S HN 0.378 nan 8.310 nan 0.000 0.551 122 Q N 1.350 121.361 119.800 0.352 0.000 2.330 122 Q HA 0.471 4.811 4.340 -0.000 0.000 0.279 122 Q C -0.694 175.565 176.000 0.432 0.000 1.024 122 Q CA 0.193 56.163 55.803 0.279 0.000 0.900 122 Q CB 0.428 29.265 28.738 0.165 0.000 1.221 122 Q HN 0.662 nan 8.270 nan 0.000 0.396 123 F N 0.231 120.397 119.950 0.360 0.000 2.754 123 F HA 0.788 5.315 4.527 -0.000 0.000 0.320 123 F C -1.477 174.556 175.800 0.388 0.000 1.156 123 F CA -1.688 56.542 58.000 0.382 0.000 0.950 123 F CB 1.096 40.319 39.000 0.372 0.000 1.388 123 F HN 0.399 nan 8.300 nan 0.000 0.485 124 F N -0.464 119.691 119.950 0.342 0.000 2.654 124 F HA 0.818 5.345 4.527 -0.000 0.000 0.308 124 F C -2.036 173.860 175.800 0.161 0.000 1.108 124 F CA -2.052 56.031 58.000 0.138 0.000 0.957 124 F CB 1.363 40.297 39.000 -0.110 0.000 1.309 124 F HN 0.507 nan 8.300 nan 0.000 0.446 125 I N 2.690 123.354 120.570 0.156 0.000 2.382 125 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 125 I C 0.228 176.330 176.117 -0.024 0.000 1.002 125 I CA -0.707 60.593 61.300 -0.001 0.000 1.135 125 I CB 2.166 40.225 38.000 0.098 0.000 1.288 125 I HN 0.916 nan 8.210 nan 0.000 0.448 126 T N 0.788 115.293 114.554 -0.082 0.000 2.770 126 T HA 0.318 4.668 4.350 -0.000 0.000 0.281 126 T C 0.755 175.263 174.700 -0.319 0.000 0.981 126 T CA 0.118 62.143 62.100 -0.126 0.000 0.955 126 T CB 1.368 70.221 68.868 -0.024 0.000 1.060 126 T HN 0.727 nan 8.240 nan 0.000 0.531 127 T N -3.436 110.904 114.554 -0.356 0.000 3.403 127 T HA 0.403 4.753 4.350 -0.000 0.000 0.308 127 T C 0.095 174.575 174.700 -0.367 0.000 0.952 127 T CA -0.054 61.658 62.100 -0.648 0.000 0.970 127 T CB -0.058 68.603 68.868 -0.345 0.000 1.189 127 T HN 0.954 nan 8.240 nan 0.000 0.528 128 T N 1.745 116.192 114.554 -0.178 0.000 2.893 128 T HA 0.504 4.854 4.350 -0.000 0.000 0.337 128 T C -3.250 171.478 174.700 0.046 0.000 1.587 128 T CA -0.903 61.175 62.100 -0.037 0.000 1.066 128 T CB 1.548 70.442 68.868 0.044 0.000 1.414 128 T HN -0.168 nan 8.240 nan 0.000 0.488 129 P HA 0.391 nan 4.420 nan 0.000 0.265 129 P C -1.145 176.246 177.300 0.151 0.000 1.187 129 P CA 0.036 63.197 63.100 0.102 0.000 0.766 129 P CB 0.473 32.222 31.700 0.082 0.000 0.820 130 A N 5.084 128.003 122.820 0.166 0.000 3.176 130 A HA 0.304 4.624 4.320 -0.000 0.000 0.265 130 A C -1.388 176.157 177.584 -0.067 0.000 0.936 130 A CA -0.809 51.289 52.037 0.101 0.000 1.033 130 A CB 0.052 19.118 19.000 0.109 0.000 1.158 130 A HN 0.340 nan 8.150 nan 0.000 0.485 131 P HA -0.304 nan 4.420 nan 0.000 0.218 131 P C 1.238 178.535 177.300 -0.005 0.000 1.152 131 P CA 2.028 65.161 63.100 0.056 0.000 0.857 131 P CB -0.460 31.292 31.700 0.086 0.000 0.787 132 H N -0.541 118.515 119.070 -0.023 0.000 2.541 132 H HA -0.016 4.540 4.556 -0.000 0.000 0.289 132 H C 1.651 176.951 175.328 -0.048 0.000 1.054 132 H CA 0.657 56.679 56.048 -0.042 0.000 1.250 132 H CB -1.067 28.656 29.762 -0.065 0.000 1.369 132 H HN 0.232 nan 8.280 nan 0.000 0.578 133 L N 0.371 121.300 121.223 -0.491 0.000 2.554 133 L HA 0.080 4.419 4.340 -0.000 0.000 0.225 133 L C 0.271 177.033 176.870 -0.180 0.000 1.104 133 L CA -0.272 54.324 54.840 -0.407 0.000 0.866 133 L CB -0.139 41.425 42.059 -0.826 0.000 1.047 133 L HN 0.032 nan 8.230 nan 0.000 0.468 134 N N 1.791 120.455 118.700 -0.061 0.000 2.407 134 N HA -0.052 4.688 4.740 -0.000 0.000 0.250 134 N C 0.530 175.975 175.510 -0.109 0.000 1.236 134 N CA 0.441 53.551 53.050 0.100 0.000 0.879 134 N CB 0.175 38.729 38.487 0.112 0.000 1.088 134 N HN 0.131 nan 8.380 nan 0.000 0.450 135 N N -0.318 118.215 118.700 -0.279 0.000 2.936 135 N HA -0.204 4.536 4.740 -0.000 0.000 0.236 135 N C 0.681 175.329 175.510 -1.436 0.000 0.930 135 N CA 1.418 53.883 53.050 -0.975 0.000 0.966 135 N CB -1.131 37.089 38.487 -0.445 0.000 1.090 135 N HN 0.771 nan 8.380 nan 0.000 0.592 136 I N -5.378 114.738 120.570 -0.757 0.000 4.607 136 I HA 0.214 4.384 4.170 -0.000 0.000 0.324 136 I C -0.057 175.907 176.117 -0.254 0.000 1.279 136 I CA 0.163 61.168 61.300 -0.491 0.000 1.286 136 I CB 0.492 38.304 38.000 -0.314 0.000 1.265 136 I HN -0.093 nan 8.210 nan 0.000 0.446 137 H N 2.581 121.828 119.070 0.294 0.000 2.609 137 H HA 0.482 5.038 4.556 -0.000 0.000 0.344 137 H C -0.802 174.928 175.328 0.670 0.000 1.040 137 H CA -0.600 55.760 56.048 0.519 0.000 1.216 137 H CB 2.933 33.014 29.762 0.532 0.000 1.529 137 H HN -0.108 nan 8.280 nan 0.000 0.519 138 V N 4.503 124.785 119.914 0.613 0.000 2.470 138 V HA 0.013 4.133 4.120 -0.000 0.000 0.276 138 V C 0.602 176.897 176.094 0.334 0.000 1.040 138 V CA -0.376 62.147 62.300 0.371 0.000 1.008 138 V CB 0.809 32.699 31.823 0.111 0.000 0.990 138 V HN 0.402 nan 8.190 nan 0.000 0.477 139 V N 7.025 127.058 119.914 0.199 0.000 2.432 139 V HA 0.298 4.418 4.120 -0.000 0.000 0.275 139 V C 0.445 176.627 176.094 0.147 0.000 1.043 139 V CA -0.068 62.234 62.300 0.002 0.000 0.925 139 V CB 0.837 32.547 31.823 -0.188 0.000 0.985 139 V HN 0.920 nan 8.190 nan 0.000 0.466 140 F N 1.861 121.734 119.950 -0.128 0.000 2.817 140 F HA 0.815 5.342 4.527 -0.000 0.000 0.333 140 F C 0.621 176.186 175.800 -0.392 0.000 1.085 140 F CA -0.242 57.688 58.000 -0.117 0.000 1.170 140 F CB 0.154 39.095 39.000 -0.099 0.000 1.066 140 F HN 0.512 nan 8.300 nan 0.000 0.564 141 G N 0.633 108.816 108.800 -1.028 0.000 2.649 141 G HA2 0.521 4.480 3.960 -0.000 0.000 0.290 141 G HA3 0.521 4.480 3.960 -0.000 0.000 0.290 141 G C -2.261 172.080 174.900 -0.931 0.000 1.426 141 G CA -1.082 43.326 45.100 -1.153 0.000 0.794 141 G HN 0.220 nan 8.290 nan 0.000 0.483 142 K N 0.035 120.013 120.400 -0.704 0.000 2.468 142 K HA 0.600 4.920 4.320 -0.000 0.000 0.252 142 K C -0.980 175.500 176.600 -0.200 0.000 0.932 142 K CA -0.655 55.437 56.287 -0.326 0.000 0.794 142 K CB 2.646 35.073 32.500 -0.121 0.000 1.241 142 K HN 0.327 nan 8.250 nan 0.000 0.428 143 V N 4.716 124.567 119.914 -0.105 0.000 2.508 143 V HA 0.027 4.147 4.120 -0.000 0.000 0.281 143 V C 1.086 177.126 176.094 -0.089 0.000 1.041 143 V CA -0.081 62.166 62.300 -0.087 0.000 1.016 143 V CB 1.071 32.851 31.823 -0.071 0.000 0.984 143 V HN 0.716 nan 8.190 nan 0.000 0.478 144 V N 1.702 121.571 119.914 -0.074 0.000 3.643 144 V HA 0.431 4.551 4.120 -0.000 0.000 0.280 144 V C 0.521 176.570 176.094 -0.076 0.000 1.351 144 V CA 0.640 62.904 62.300 -0.059 0.000 1.073 144 V CB 0.033 31.841 31.823 -0.025 0.000 0.863 144 V HN 0.891 nan 8.190 nan 0.000 0.436 145 S N -1.392 114.253 115.700 -0.092 0.000 2.558 145 S HA 0.602 5.071 4.470 -0.000 0.000 0.277 145 S C 0.298 174.840 174.600 -0.097 0.000 1.143 145 S CA 0.571 58.715 58.200 -0.094 0.000 0.865 145 S CB 0.991 64.159 63.200 -0.055 0.000 1.102 145 S HN 2.003 nan 8.310 nan 0.000 0.454 146 G N 2.474 111.208 108.800 -0.110 0.000 2.136 146 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.242 146 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.242 146 G C 0.859 175.674 174.900 -0.142 0.000 0.989 146 G CA 0.646 45.693 45.100 -0.088 0.000 0.682 146 G HN 1.159 nan 8.290 nan 0.000 0.522 147 Q N 0.763 120.387 119.800 -0.294 0.000 2.291 147 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 147 Q C 2.048 177.911 176.000 -0.228 0.000 0.976 147 Q CA 1.641 57.130 55.803 -0.525 0.000 0.875 147 Q CB -0.465 27.425 28.738 -1.412 0.000 0.927 147 Q HN 0.819 nan 8.270 nan 0.000 0.450 148 E N 1.478 121.595 120.200 -0.138 0.000 2.153 148 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 148 E C 1.996 178.601 176.600 0.007 0.000 0.988 148 E CA 1.267 57.648 56.400 -0.032 0.000 0.811 148 E CB -0.593 29.086 29.700 -0.034 0.000 0.746 148 E HN 0.242 nan 8.360 nan 0.000 0.466 149 V N 1.606 121.514 119.914 -0.010 0.000 2.427 149 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 149 V C 2.707 178.805 176.094 0.007 0.000 1.051 149 V CA 1.379 63.683 62.300 0.006 0.000 1.048 149 V CB -0.371 31.459 31.823 0.011 0.000 0.666 149 V HN 0.103 nan 8.190 nan 0.000 0.456 150 V N 0.109 120.042 119.914 0.033 0.000 2.233 150 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 150 V C 2.623 178.781 176.094 0.107 0.000 1.050 150 V CA 2.809 65.147 62.300 0.064 0.000 1.010 150 V CB -1.081 30.905 31.823 0.272 0.000 0.637 150 V HN 0.611 nan 8.190 nan 0.000 0.444 151 T N -0.384 114.301 114.554 0.217 0.000 2.665 151 T HA -0.297 4.053 4.350 -0.000 0.000 0.268 151 T C 1.957 176.801 174.700 0.240 0.000 1.035 151 T CA 2.075 64.335 62.100 0.267 0.000 1.151 151 T CB -0.294 68.716 68.868 0.236 0.000 0.862 151 T HN 0.336 nan 8.240 nan 0.000 0.438 152 K N 1.329 121.805 120.400 0.126 0.000 2.001 152 K HA -0.048 4.272 4.320 -0.000 0.000 0.214 152 K C 2.051 178.699 176.600 0.080 0.000 1.050 152 K CA 1.532 57.875 56.287 0.095 0.000 0.934 152 K CB -0.856 31.672 32.500 0.046 0.000 0.718 152 K HN 0.388 nan 8.250 nan 0.000 0.443 153 I N 0.712 121.282 120.570 0.001 0.000 2.208 153 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 153 I C 2.554 178.618 176.117 -0.087 0.000 1.097 153 I CA 1.741 62.995 61.300 -0.076 0.000 1.363 153 I CB -0.418 37.438 38.000 -0.241 0.000 1.051 153 I HN 0.434 nan 8.210 nan 0.000 0.413 154 E N 0.637 120.781 120.200 -0.093 0.000 2.118 154 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 154 E C 1.488 177.887 176.600 -0.336 0.000 0.992 154 E CA 1.483 57.746 56.400 -0.227 0.000 0.804 154 E CB -0.024 29.514 29.700 -0.271 0.000 0.741 154 E HN 0.560 nan 8.360 nan 0.000 0.458 155 Y N 0.279 120.567 120.300 -0.019 0.000 2.470 155 Y HA 0.211 4.761 4.550 -0.000 0.000 0.284 155 Y C 0.406 176.303 175.900 -0.004 0.000 1.188 155 Y CA -0.300 57.796 58.100 -0.006 0.000 1.269 155 Y CB 0.144 38.605 38.460 0.002 0.000 1.094 155 Y HN -0.036 nan 8.280 nan 0.000 0.518 156 L N 0.870 122.128 121.223 0.059 0.000 2.473 156 L HA 0.059 4.399 4.340 -0.000 0.000 0.268 156 L C 0.719 177.606 176.870 0.028 0.000 1.215 156 L CA -0.210 54.657 54.840 0.045 0.000 0.823 156 L CB 0.517 42.591 42.059 0.024 0.000 1.099 156 L HN 0.076 nan 8.230 nan 0.000 0.483 157 K N 0.940 121.360 120.400 0.032 0.000 2.326 157 K HA 0.184 4.504 4.320 -0.000 0.000 0.275 157 K C -0.182 176.427 176.600 0.014 0.000 1.018 157 K CA -0.233 56.068 56.287 0.024 0.000 0.962 157 K CB 0.740 33.255 32.500 0.026 0.000 0.953 157 K HN 0.765 nan 8.250 nan 0.000 0.475 158 T N 0.142 114.700 114.554 0.008 0.000 2.883 158 T HA 0.376 4.726 4.350 -0.000 0.000 0.284 158 T C -0.119 174.587 174.700 0.009 0.000 1.041 158 T CA -1.031 61.073 62.100 0.006 0.000 1.007 158 T CB 1.027 69.891 68.868 -0.006 0.000 1.220 158 T HN 0.726 nan 8.240 nan 0.000 0.552 159 N N -0.272 118.435 118.700 0.011 0.000 2.593 159 N HA 0.269 5.009 4.740 -0.000 0.000 0.304 159 N C 1.228 176.742 175.510 0.008 0.000 1.296 159 N CA -0.258 52.799 53.050 0.011 0.000 0.950 159 N CB -0.273 38.223 38.487 0.015 0.000 1.127 159 N HN 0.696 nan 8.380 nan 0.000 0.587 160 S N -2.303 113.402 115.700 0.007 0.000 2.603 160 S HA 0.043 4.513 4.470 -0.000 0.000 0.229 160 S C 0.589 175.191 174.600 0.005 0.000 0.972 160 S CA 0.372 58.575 58.200 0.004 0.000 0.935 160 S CB -0.350 62.852 63.200 0.003 0.000 0.769 160 S HN 0.447 nan 8.310 nan 0.000 0.536 161 K N 1.347 121.753 120.400 0.010 0.000 2.455 161 K HA 0.264 4.584 4.320 -0.000 0.000 0.206 161 K C -0.157 176.451 176.600 0.014 0.000 1.027 161 K CA -0.223 56.073 56.287 0.015 0.000 1.113 161 K CB -0.126 32.388 32.500 0.023 0.000 0.850 161 K HN 0.287 nan 8.250 nan 0.000 0.503 162 N N 1.271 119.973 118.700 0.005 0.000 2.741 162 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 162 N C -0.093 175.415 175.510 -0.004 0.000 1.115 162 N CA 0.658 53.704 53.050 -0.007 0.000 0.724 162 N CB -0.997 37.482 38.487 -0.013 0.000 1.090 162 N HN 0.313 nan 8.380 nan 0.000 0.558 163 R N 1.299 121.808 120.500 0.014 0.000 2.297 163 R HA 0.369 4.709 4.340 -0.000 0.000 0.308 163 R C -2.517 173.798 176.300 0.024 0.000 1.029 163 R CA -1.280 54.838 56.100 0.030 0.000 0.929 163 R CB 0.849 31.177 30.300 0.047 0.000 1.046 163 R HN -0.167 nan 8.270 nan 0.000 0.461 164 P HA -0.054 nan 4.420 nan 0.000 0.264 164 P C 0.159 177.479 177.300 0.033 0.000 1.193 164 P CA 0.258 63.375 63.100 0.028 0.000 0.763 164 P CB 0.565 32.290 31.700 0.041 0.000 0.810 165 L N 1.958 123.198 121.223 0.028 0.000 2.141 165 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 165 L C 1.245 178.134 176.870 0.032 0.000 1.094 165 L CA 0.961 55.818 54.840 0.028 0.000 0.763 165 L CB -0.456 41.618 42.059 0.024 0.000 0.908 165 L HN 0.396 nan 8.230 nan 0.000 0.437 166 A N -0.422 122.420 122.820 0.036 0.000 2.310 166 A HA 0.168 4.488 4.320 -0.000 0.000 0.299 166 A C -0.573 177.042 177.584 0.051 0.000 1.147 166 A CA -0.489 51.572 52.037 0.040 0.000 0.818 166 A CB 0.366 19.390 19.000 0.039 0.000 1.096 166 A HN 0.080 nan 8.150 nan 0.000 0.495 167 D N 1.588 122.020 120.400 0.053 0.000 2.357 167 D HA 0.285 4.925 4.640 -0.000 0.000 0.265 167 D C -0.318 176.030 176.300 0.081 0.000 1.334 167 D CA 0.579 54.616 54.000 0.062 0.000 0.984 167 D CB 0.043 40.874 40.800 0.051 0.000 1.077 167 D HN 0.149 nan 8.370 nan 0.000 0.514 168 V N 4.787 124.766 119.914 0.109 0.000 2.356 168 V HA 0.168 4.288 4.120 -0.000 0.000 0.258 168 V C 0.348 176.546 176.094 0.174 0.000 1.065 168 V CA -0.549 61.846 62.300 0.159 0.000 0.935 168 V CB 0.840 32.795 31.823 0.220 0.000 1.061 168 V HN 0.182 nan 8.190 nan 0.000 0.484 169 V N 6.148 126.143 119.914 0.135 0.000 2.547 169 V HA 0.454 4.574 4.120 -0.000 0.000 0.299 169 V C 0.170 176.327 176.094 0.104 0.000 1.040 169 V CA -0.661 61.697 62.300 0.097 0.000 0.913 169 V CB 2.309 34.171 31.823 0.065 0.000 0.992 169 V HN 0.643 nan 8.190 nan 0.000 0.449 170 I N 4.692 125.296 120.570 0.056 0.000 2.278 170 I HA 0.066 4.236 4.170 -0.000 0.000 0.296 170 I C 1.136 177.271 176.117 0.029 0.000 1.121 170 I CA -0.133 61.199 61.300 0.053 0.000 1.267 170 I CB 0.960 38.952 38.000 -0.013 0.000 1.447 170 I HN 0.605 nan 8.210 nan 0.000 0.509 171 L N 6.061 127.319 121.223 0.058 0.000 2.131 171 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 171 L C 0.459 177.350 176.870 0.035 0.000 1.092 171 L CA 1.881 56.748 54.840 0.046 0.000 0.759 171 L CB -0.395 41.702 42.059 0.063 0.000 0.903 171 L HN 0.687 nan 8.230 nan 0.000 0.435 172 N N -2.326 116.410 118.700 0.059 0.000 2.859 172 N HA 0.494 5.234 4.740 -0.000 0.000 0.250 172 N C -1.641 173.894 175.510 0.041 0.000 1.341 172 N CA -0.032 53.056 53.050 0.063 0.000 0.881 172 N CB 1.389 39.979 38.487 0.171 0.000 1.516 172 N HN 0.205 nan 8.380 nan 0.000 0.503 173 C N -0.544 118.677 119.300 -0.133 0.000 3.321 173 C HA 1.085 5.545 4.460 -0.000 0.000 0.329 173 C C 0.318 174.802 174.990 -0.842 0.000 1.394 173 C CA -0.173 58.534 59.018 -0.518 0.000 1.291 173 C CB 1.105 28.670 27.740 -0.292 0.000 1.606 173 C HN 1.000 nan 8.230 nan 0.000 0.463 174 G N -0.016 108.005 108.800 -1.299 0.000 2.344 174 G HA2 0.482 4.442 3.960 -0.000 0.000 0.282 174 G HA3 0.482 4.442 3.960 -0.000 0.000 0.282 174 G C -2.211 172.362 174.900 -0.545 0.000 1.281 174 G CA -0.157 44.475 45.100 -0.780 0.000 0.877 174 G HN 1.128 nan 8.290 nan 0.000 0.494 175 E N -0.793 119.351 120.200 -0.093 0.000 2.221 175 E HA 0.661 5.011 4.350 -0.000 0.000 0.268 175 E C -0.699 176.053 176.600 0.254 0.000 0.933 175 E CA -0.823 55.622 56.400 0.075 0.000 0.809 175 E CB 1.590 31.308 29.700 0.030 0.000 1.190 175 E HN 0.331 nan 8.360 nan 0.000 0.406 176 L N 4.991 126.343 121.223 0.214 0.000 2.426 176 L HA 0.254 4.594 4.340 -0.000 0.000 0.255 176 L C 0.280 177.206 176.870 0.093 0.000 1.080 176 L CA -0.868 54.071 54.840 0.165 0.000 0.960 176 L CB 0.607 42.752 42.059 0.143 0.000 1.326 176 L HN 0.454 nan 8.230 nan 0.000 0.441 177 V N 0.000 119.959 119.914 0.076 0.000 2.409 177 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 177 V CA 0.000 62.329 62.300 0.049 0.000 1.235 177 V CB 0.000 31.846 31.823 0.038 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556