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 3m6y_1_D DATA FIRST_RESID 2 DATA SEQUENCE TNIQKRFYKG RVALNVLANN IENAKDIFEA AEGYVVVGVL SKDYPTVEEA DATA SEQUENCE VTAXKAYGKE IDDAVSIGLG XXDNRQAAVV AEIAKHYPGS HINQVFPSVG DATA SEQUENCE ATRANLGEKD SWINSLVSPT GKVGYVNIST GPISAAGEEK AIVPIKTAIA DATA SEQUENCE LVRDXGGNSL KYFPXKGLAH EEEYRAVAKA CAEEGFALEP TGGIDKENFE DATA SEQUENCE TIVRIALEAN VEQVIPHVYS SIIDKETGNT KVEAVRELLA VVKKLVDQYA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.720 174.700 0.034 0.000 1.109 2 T CA 0.000 62.116 62.100 0.027 0.000 1.349 2 T CB 0.000 68.881 68.868 0.021 0.000 0.612 3 N N 2.338 121.069 118.700 0.052 0.000 2.458 3 N HA 0.397 5.137 4.740 -0.000 0.000 0.271 3 N C 1.078 176.634 175.510 0.076 0.000 1.210 3 N CA -1.053 52.039 53.050 0.070 0.000 0.978 3 N CB 1.152 39.693 38.487 0.090 0.000 1.206 3 N HN 0.476 nan 8.380 nan 0.000 0.536 4 I N -0.024 120.597 120.570 0.085 0.000 2.756 4 I HA -0.193 3.977 4.170 -0.000 0.000 0.262 4 I C 1.586 177.788 176.117 0.140 0.000 1.225 4 I CA 0.782 62.103 61.300 0.034 0.000 1.472 4 I CB 0.046 38.005 38.000 -0.068 0.000 1.094 4 I HN 0.430 nan 8.210 nan 0.000 0.454 5 Q N 0.851 120.768 119.800 0.195 0.000 2.226 5 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 5 Q C 1.872 178.025 176.000 0.256 0.000 0.975 5 Q CA 1.168 57.126 55.803 0.258 0.000 0.866 5 Q CB -0.260 28.566 28.738 0.147 0.000 0.915 5 Q HN 0.546 nan 8.270 nan 0.000 0.440 6 K N 0.333 120.832 120.400 0.165 0.000 2.442 6 K HA -0.041 4.279 4.320 -0.000 0.000 0.198 6 K C 1.559 178.247 176.600 0.146 0.000 1.042 6 K CA 0.448 56.818 56.287 0.139 0.000 0.958 6 K CB 0.209 32.762 32.500 0.088 0.000 0.766 6 K HN 0.059 nan 8.250 nan 0.000 0.474 7 R N -0.094 120.470 120.500 0.108 0.000 2.300 7 R HA 0.118 4.458 4.340 -0.000 0.000 0.199 7 R C 0.070 176.382 176.300 0.019 0.000 0.920 7 R CA 0.194 56.289 56.100 -0.008 0.000 1.046 7 R CB 0.082 30.264 30.300 -0.196 0.000 0.984 7 R HN 0.028 nan 8.270 nan 0.000 0.493 8 F N 0.791 120.833 119.950 0.153 0.000 2.411 8 F HA 0.150 4.677 4.527 -0.000 0.000 0.355 8 F C 0.538 176.371 175.800 0.055 0.000 1.117 8 F CA -1.343 56.711 58.000 0.089 0.000 1.139 8 F CB 0.427 39.424 39.000 -0.004 0.000 1.120 8 F HN -0.074 nan 8.300 nan 0.000 0.493 9 Y N 5.031 125.235 120.300 -0.160 0.000 2.569 9 Y HA 0.068 4.618 4.550 -0.000 0.000 0.332 9 Y C 0.948 176.722 175.900 -0.210 0.000 1.120 9 Y CA -0.695 57.011 58.100 -0.657 0.000 1.416 9 Y CB 0.194 38.206 38.460 -0.746 0.000 1.210 9 Y HN 0.710 nan 8.280 nan 0.000 0.528 10 K N 4.414 124.331 120.400 -0.805 0.000 2.975 10 K HA -0.275 4.045 4.320 -0.000 0.000 0.257 10 K C 0.954 177.449 176.600 -0.177 0.000 1.005 10 K CA 0.849 56.843 56.287 -0.488 0.000 0.738 10 K CB -1.754 30.382 32.500 -0.607 0.000 1.236 10 K HN 1.282 nan 8.250 nan 0.000 0.483 11 G N -0.479 108.291 108.800 -0.051 0.000 2.168 11 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.263 11 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.263 11 G C 0.815 175.680 174.900 -0.057 0.000 0.977 11 G CA 0.736 45.825 45.100 -0.018 0.000 0.659 11 G HN 0.294 nan 8.290 nan 0.000 0.533 12 R N -1.115 119.419 120.500 0.056 0.000 2.167 12 R HA 0.411 4.751 4.340 -0.000 0.000 0.195 12 R C 0.598 177.062 176.300 0.273 0.000 1.027 12 R CA 1.032 57.178 56.100 0.077 0.000 1.114 12 R CB 0.204 30.538 30.300 0.055 0.000 1.075 12 R HN 0.516 nan 8.270 nan 0.000 0.538 13 V N 1.184 121.306 119.914 0.345 0.000 2.623 13 V HA 0.670 4.790 4.120 -0.000 0.000 0.304 13 V C -0.913 175.258 176.094 0.128 0.000 1.054 13 V CA -1.223 61.243 62.300 0.278 0.000 0.882 13 V CB 1.747 33.664 31.823 0.157 0.000 1.002 13 V HN 0.269 nan 8.190 nan 0.000 0.424 14 A N 5.416 128.147 122.820 -0.147 0.000 2.342 14 A HA 0.890 5.210 4.320 -0.000 0.000 0.323 14 A C -0.684 176.771 177.584 -0.216 0.000 1.125 14 A CA -0.592 51.213 52.037 -0.387 0.000 0.785 14 A CB 0.948 19.297 19.000 -1.085 0.000 1.221 14 A HN 0.814 nan 8.150 nan 0.000 0.463 15 L N 2.026 123.172 121.223 -0.127 0.000 2.436 15 L HA 0.297 4.637 4.340 -0.000 0.000 0.265 15 L C 0.386 177.129 176.870 -0.212 0.000 1.168 15 L CA -0.483 54.303 54.840 -0.090 0.000 0.815 15 L CB 0.596 42.629 42.059 -0.043 0.000 1.109 15 L HN 0.749 nan 8.230 nan 0.000 0.462 16 N N 2.075 120.627 118.700 -0.247 0.000 2.491 16 N HA 0.484 5.224 4.740 -0.000 0.000 0.274 16 N C -1.340 174.094 175.510 -0.127 0.000 1.023 16 N CA -0.282 52.555 53.050 -0.356 0.000 0.902 16 N CB 1.780 39.730 38.487 -0.895 0.000 1.267 16 N HN 0.396 nan 8.380 nan 0.000 0.503 17 V N 1.042 120.939 119.914 -0.028 0.000 3.040 17 V HA 0.661 4.781 4.120 -0.000 0.000 0.312 17 V C -0.266 175.866 176.094 0.064 0.000 1.115 17 V CA -0.998 61.354 62.300 0.087 0.000 0.998 17 V CB 1.815 33.662 31.823 0.040 0.000 1.042 17 V HN 0.341 nan 8.190 nan 0.000 0.433 18 L N 2.320 123.583 121.223 0.068 0.000 2.399 18 L HA 0.829 5.169 4.340 -0.000 0.000 0.266 18 L C 0.531 177.409 176.870 0.013 0.000 1.114 18 L CA -0.297 54.532 54.840 -0.018 0.000 0.804 18 L CB 1.392 43.396 42.059 -0.093 0.000 1.146 18 L HN 0.995 nan 8.230 nan 0.000 0.451 19 A N 1.259 124.088 122.820 0.016 0.000 2.330 19 A HA 0.379 4.699 4.320 -0.000 0.000 0.327 19 A C 0.172 177.821 177.584 0.107 0.000 1.155 19 A CA -0.548 51.545 52.037 0.094 0.000 0.803 19 A CB 1.054 20.172 19.000 0.196 0.000 1.208 19 A HN 0.761 nan 8.150 nan 0.000 0.477 20 N N 0.764 119.531 118.700 0.111 0.000 2.392 20 N HA 0.058 4.798 4.740 -0.000 0.000 0.177 20 N C -0.177 175.419 175.510 0.143 0.000 1.066 20 N CA 0.979 54.083 53.050 0.089 0.000 0.895 20 N CB 0.004 38.517 38.487 0.043 0.000 0.988 20 N HN 0.886 nan 8.380 nan 0.000 0.457 21 N N -2.417 116.396 118.700 0.189 0.000 3.355 21 N HA 0.169 4.909 4.740 -0.000 0.000 0.238 21 N C -0.082 175.381 175.510 -0.079 0.000 1.466 21 N CA -0.676 52.432 53.050 0.096 0.000 0.882 21 N CB 0.346 38.840 38.487 0.012 0.000 1.406 21 N HN -0.203 nan 8.380 nan 0.000 0.500 22 I N -0.855 119.483 120.570 -0.386 0.000 2.315 22 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 22 I C 2.084 178.087 176.117 -0.191 0.000 1.117 22 I CA 1.376 62.370 61.300 -0.510 0.000 1.404 22 I CB -0.200 37.471 38.000 -0.548 0.000 1.071 22 I HN 0.709 nan 8.210 nan 0.000 0.419 23 E N 1.594 121.725 120.200 -0.115 0.000 2.077 23 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 23 E C 1.837 178.429 176.600 -0.013 0.000 0.989 23 E CA 1.600 57.968 56.400 -0.054 0.000 0.800 23 E CB -0.260 29.416 29.700 -0.040 0.000 0.746 23 E HN 0.299 nan 8.360 nan 0.000 0.452 24 N N -0.137 118.566 118.700 0.006 0.000 2.120 24 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 24 N C 1.539 177.088 175.510 0.066 0.000 1.024 24 N CA 1.740 54.813 53.050 0.039 0.000 0.852 24 N CB -0.508 38.012 38.487 0.054 0.000 1.003 24 N HN 0.239 nan 8.380 nan 0.000 0.424 25 A N 0.586 123.463 122.820 0.094 0.000 1.908 25 A HA -0.160 4.159 4.320 -0.000 0.000 0.218 25 A C 2.135 179.779 177.584 0.101 0.000 1.181 25 A CA 1.573 53.690 52.037 0.134 0.000 0.627 25 A CB -0.479 18.662 19.000 0.234 0.000 0.818 25 A HN 0.378 nan 8.150 nan 0.000 0.445 26 K N -0.538 119.891 120.400 0.048 0.000 2.057 26 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 26 K C 1.534 178.194 176.600 0.099 0.000 1.050 26 K CA 1.388 57.713 56.287 0.063 0.000 0.935 26 K CB -0.217 32.289 32.500 0.010 0.000 0.715 26 K HN 0.384 nan 8.250 nan 0.000 0.439 27 D N 0.943 121.380 120.400 0.061 0.000 2.117 27 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 27 D C 1.872 178.205 176.300 0.054 0.000 0.987 27 D CA 1.016 55.044 54.000 0.046 0.000 0.829 27 D CB -0.122 40.693 40.800 0.025 0.000 0.961 27 D HN 0.158 nan 8.370 nan 0.000 0.460 28 I N -0.003 120.611 120.570 0.074 0.000 2.202 28 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 28 I C 2.194 178.363 176.117 0.086 0.000 1.091 28 I CA 0.628 61.968 61.300 0.066 0.000 1.368 28 I CB -0.165 37.881 38.000 0.077 0.000 1.058 28 I HN -0.104 nan 8.210 nan 0.000 0.410 29 F N 1.652 121.589 119.950 -0.022 0.000 2.134 29 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 29 F C 2.540 178.311 175.800 -0.048 0.000 1.097 29 F CA 2.037 60.015 58.000 -0.037 0.000 1.264 29 F CB -0.233 38.750 39.000 -0.029 0.000 1.001 29 F HN 0.079 nan 8.300 nan 0.000 0.479 30 E N 0.054 120.275 120.200 0.035 0.000 2.051 30 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 30 E C 2.290 178.834 176.600 -0.093 0.000 0.991 30 E CA 1.099 57.467 56.400 -0.054 0.000 0.799 30 E CB -0.356 29.353 29.700 0.014 0.000 0.748 30 E HN 0.407 nan 8.360 nan 0.000 0.449 31 A N 1.040 123.827 122.820 -0.055 0.000 1.933 31 A HA -0.070 4.249 4.320 -0.000 0.000 0.218 31 A C 2.269 179.806 177.584 -0.078 0.000 1.175 31 A CA 1.728 53.732 52.037 -0.055 0.000 0.628 31 A CB -0.597 18.381 19.000 -0.036 0.000 0.814 31 A HN 0.396 nan 8.150 nan 0.000 0.444 32 A N -1.240 121.516 122.820 -0.106 0.000 2.238 32 A HA 0.298 4.618 4.320 -0.000 0.000 0.208 32 A C 0.646 178.140 177.584 -0.148 0.000 1.177 32 A CA 0.786 52.762 52.037 -0.103 0.000 0.804 32 A CB -0.539 18.403 19.000 -0.096 0.000 0.823 32 A HN 0.585 nan 8.150 nan 0.000 0.482 33 E N -2.627 117.426 120.200 -0.246 0.000 2.586 33 E HA -0.274 4.076 4.350 -0.000 0.000 0.259 33 E C 0.919 177.085 176.600 -0.724 0.000 1.107 33 E CA 0.484 56.678 56.400 -0.342 0.000 0.754 33 E CB -2.036 27.595 29.700 -0.114 0.000 1.335 33 E HN 1.502 nan 8.360 nan 0.000 0.411 34 G N -0.773 107.458 108.800 -0.947 0.000 2.179 34 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.260 34 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.260 34 G C 0.024 174.523 174.900 -0.667 0.000 0.977 34 G CA 0.449 44.804 45.100 -1.241 0.000 0.641 34 G HN 0.321 nan 8.290 nan 0.000 0.533 35 Y N 0.131 120.278 120.300 -0.255 0.000 2.903 35 Y HA 0.627 5.177 4.550 -0.000 0.000 0.387 35 Y C 0.685 176.482 175.900 -0.171 0.000 1.189 35 Y CA -0.206 57.807 58.100 -0.145 0.000 1.856 35 Y CB 0.399 38.832 38.460 -0.046 0.000 1.917 35 Y HN 0.328 nan 8.280 nan 0.000 0.448 36 V N 0.770 120.643 119.914 -0.068 0.000 3.077 36 V HA 0.657 4.777 4.120 -0.000 0.000 0.299 36 V C -1.415 174.645 176.094 -0.056 0.000 1.276 36 V CA -1.045 61.208 62.300 -0.079 0.000 0.993 36 V CB 2.346 34.150 31.823 -0.032 0.000 1.076 36 V HN 0.020 nan 8.190 nan 0.000 0.434 37 V N 4.020 123.838 119.914 -0.160 0.000 2.459 37 V HA 0.838 4.958 4.120 -0.000 0.000 0.295 37 V C -0.503 175.528 176.094 -0.105 0.000 1.029 37 V CA -0.584 61.633 62.300 -0.138 0.000 0.874 37 V CB 1.431 33.093 31.823 -0.268 0.000 0.985 37 V HN 0.669 nan 8.190 nan 0.000 0.438 38 V N 4.538 124.437 119.914 -0.025 0.000 2.370 38 V HA 0.646 4.766 4.120 -0.000 0.000 0.279 38 V C 1.159 177.228 176.094 -0.040 0.000 1.029 38 V CA 0.219 62.515 62.300 -0.007 0.000 0.870 38 V CB 1.215 33.071 31.823 0.056 0.000 0.984 38 V HN 1.193 nan 8.190 nan 0.000 0.451 39 G N 3.994 112.764 108.800 -0.051 0.000 2.364 39 G HA2 0.471 4.431 3.960 -0.000 0.000 0.267 39 G HA3 0.471 4.431 3.960 -0.000 0.000 0.267 39 G C -0.642 174.178 174.900 -0.134 0.000 1.233 39 G CA -0.122 44.936 45.100 -0.069 0.000 0.885 39 G HN 0.568 nan 8.290 nan 0.000 0.490 40 V N 4.158 123.981 119.914 -0.152 0.000 2.444 40 V HA 0.321 4.441 4.120 -0.000 0.000 0.294 40 V C 0.154 176.207 176.094 -0.069 0.000 1.022 40 V CA -0.676 61.493 62.300 -0.217 0.000 0.850 40 V CB 1.568 33.137 31.823 -0.423 0.000 0.992 40 V HN 0.604 nan 8.190 nan 0.000 0.426 41 L N 4.034 125.238 121.223 -0.032 0.000 2.290 41 L HA 0.282 4.622 4.340 -0.000 0.000 0.284 41 L C 1.772 178.700 176.870 0.096 0.000 1.078 41 L CA -0.136 54.698 54.840 -0.010 0.000 0.815 41 L CB 1.682 43.698 42.059 -0.071 0.000 1.162 41 L HN 0.891 nan 8.230 nan 0.000 0.435 42 S N 1.959 117.714 115.700 0.092 0.000 2.383 42 S HA -0.247 4.223 4.470 -0.000 0.000 0.229 42 S C 1.676 176.355 174.600 0.131 0.000 1.030 42 S CA 1.154 59.440 58.200 0.144 0.000 1.002 42 S CB -0.200 63.051 63.200 0.085 0.000 0.829 42 S HN 0.708 nan 8.310 nan 0.000 0.467 43 K N 0.853 121.279 120.400 0.042 0.000 2.442 43 K HA -0.053 4.267 4.320 -0.000 0.000 0.198 43 K C 0.555 177.116 176.600 -0.065 0.000 1.042 43 K CA 1.081 57.368 56.287 0.001 0.000 0.958 43 K CB -0.174 32.316 32.500 -0.016 0.000 0.766 43 K HN 0.286 nan 8.250 nan 0.000 0.474 44 D N -0.457 119.852 120.400 -0.152 0.000 2.363 44 D HA -0.023 4.617 4.640 -0.000 0.000 0.226 44 D C -0.654 175.205 176.300 -0.735 0.000 1.020 44 D CA 0.704 54.448 54.000 -0.427 0.000 0.892 44 D CB 0.132 40.602 40.800 -0.551 0.000 0.900 44 D HN 0.132 nan 8.370 nan 0.000 0.531 45 Y N -0.779 119.513 120.300 -0.014 0.000 2.499 45 Y HA 0.290 4.840 4.550 -0.000 0.000 0.347 45 Y C -1.481 174.415 175.900 -0.006 0.000 0.987 45 Y CA -2.023 56.071 58.100 -0.009 0.000 1.044 45 Y CB 1.688 40.140 38.460 -0.012 0.000 1.245 45 Y HN -0.259 nan 8.280 nan 0.000 0.461 46 P HA -0.006 nan 4.420 nan 0.000 0.224 46 P C 0.042 177.385 177.300 0.071 0.000 1.157 46 P CA 0.920 64.062 63.100 0.071 0.000 0.799 46 P CB 0.600 32.329 31.700 0.049 0.000 0.809 47 T N -4.683 109.923 114.554 0.087 0.000 2.896 47 T HA 0.375 4.725 4.350 -0.000 0.000 0.297 47 T C 1.030 175.756 174.700 0.043 0.000 1.108 47 T CA -0.707 61.424 62.100 0.051 0.000 1.004 47 T CB 1.709 70.593 68.868 0.026 0.000 1.159 47 T HN -0.289 nan 8.240 nan 0.000 0.499 48 V N 1.343 121.274 119.914 0.028 0.000 2.324 48 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 48 V C 2.616 178.686 176.094 -0.041 0.000 1.060 48 V CA 2.306 64.617 62.300 0.018 0.000 1.042 48 V CB -0.991 30.863 31.823 0.052 0.000 0.650 48 V HN 0.936 nan 8.190 nan 0.000 0.450 49 E N -0.101 120.060 120.200 -0.065 0.000 2.110 49 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 49 E C 2.217 178.744 176.600 -0.122 0.000 0.988 49 E CA 1.241 57.571 56.400 -0.116 0.000 0.804 49 E CB -0.246 29.392 29.700 -0.104 0.000 0.745 49 E HN 0.655 nan 8.360 nan 0.000 0.458 50 E N 0.162 120.309 120.200 -0.088 0.000 2.106 50 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 50 E C 2.048 178.423 176.600 -0.374 0.000 0.984 50 E CA 0.828 57.157 56.400 -0.118 0.000 0.806 50 E CB -0.122 29.599 29.700 0.035 0.000 0.750 50 E HN 0.270 nan 8.360 nan 0.000 0.458 51 A N 0.986 123.575 122.820 -0.386 0.000 1.877 51 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 51 A C 2.502 179.809 177.584 -0.461 0.000 1.186 51 A CA 1.162 52.807 52.037 -0.654 0.000 0.620 51 A CB -0.693 18.183 19.000 -0.208 0.000 0.822 51 A HN 0.105 nan 8.150 nan 0.000 0.443 52 V N -0.224 119.533 119.914 -0.261 0.000 2.295 52 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 52 V C 2.766 178.685 176.094 -0.292 0.000 1.049 52 V CA 2.549 64.719 62.300 -0.217 0.000 1.024 52 V CB -1.335 30.428 31.823 -0.100 0.000 0.648 52 V HN 0.612 nan 8.190 nan 0.000 0.447 53 T N 0.175 114.583 114.554 -0.244 0.000 2.720 53 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 53 T C 1.118 175.685 174.700 -0.221 0.000 1.037 53 T CA 1.128 63.107 62.100 -0.202 0.000 1.144 53 T CB -0.352 68.428 68.868 -0.145 0.000 0.864 53 T HN 0.623 nan 8.240 nan 0.000 0.444 57 A N 0.876 123.623 122.820 -0.121 0.000 1.877 57 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 57 A C 1.755 179.303 177.584 -0.060 0.000 1.186 57 A CA 1.455 53.443 52.037 -0.082 0.000 0.620 57 A CB -0.762 18.182 19.000 -0.093 0.000 0.822 57 A HN 0.326 nan 8.150 nan 0.000 0.443 58 Y N 0.014 120.238 120.300 -0.126 0.000 2.097 58 Y HA -0.166 4.384 4.550 -0.000 0.000 0.282 58 Y C 2.846 178.686 175.900 -0.100 0.000 1.152 58 Y CA 1.286 59.329 58.100 -0.095 0.000 1.136 58 Y CB -0.730 37.685 38.460 -0.074 0.000 0.975 58 Y HN 0.361 nan 8.280 nan 0.000 0.498 59 G N -0.331 108.521 108.800 0.087 0.000 2.442 59 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 59 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 59 G C 1.610 176.504 174.900 -0.010 0.000 1.141 59 G CA 1.073 46.212 45.100 0.064 0.000 0.763 59 G HN 0.321 nan 8.290 nan 0.000 0.554 60 K N 0.114 120.503 120.400 -0.019 0.000 2.160 60 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 60 K C 2.115 178.672 176.600 -0.073 0.000 1.047 60 K CA 1.469 57.732 56.287 -0.039 0.000 0.930 60 K CB 0.036 32.510 32.500 -0.043 0.000 0.720 60 K HN 0.181 nan 8.250 nan 0.000 0.450 61 E N 0.056 120.198 120.200 -0.098 0.000 2.318 61 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 61 E C 1.214 177.688 176.600 -0.210 0.000 0.998 61 E CA 0.695 57.022 56.400 -0.123 0.000 0.859 61 E CB 0.367 29.995 29.700 -0.120 0.000 0.812 61 E HN 0.595 nan 8.360 nan 0.000 0.492 62 I N -2.117 118.260 120.570 -0.322 0.000 3.241 62 I HA 0.341 4.511 4.170 -0.000 0.000 0.333 62 I C -0.466 175.184 176.117 -0.779 0.000 1.534 62 I CA -0.365 60.465 61.300 -0.784 0.000 0.979 62 I CB 0.407 37.950 38.000 -0.762 0.000 1.497 62 I HN -0.276 nan 8.210 nan 0.000 0.530 63 D N 2.769 122.946 120.400 -0.373 0.000 2.772 63 D HA -0.260 4.380 4.640 -0.000 0.000 0.233 63 D C 0.261 176.490 176.300 -0.118 0.000 1.143 63 D CA 1.717 55.604 54.000 -0.189 0.000 0.700 63 D CB -0.806 39.928 40.800 -0.110 0.000 1.076 63 D HN 0.815 nan 8.370 nan 0.000 0.430 64 D N -3.096 117.253 120.400 -0.085 0.000 3.059 64 D HA -0.220 4.420 4.640 -0.000 0.000 0.220 64 D C 0.535 176.835 176.300 0.001 0.000 1.169 64 D CA 1.202 55.209 54.000 0.012 0.000 0.902 64 D CB -1.658 39.156 40.800 0.023 0.000 1.116 64 D HN 0.644 nan 8.370 nan 0.000 0.417 65 A N 0.514 123.291 122.820 -0.072 0.000 2.916 65 A HA 0.387 4.707 4.320 -0.000 0.000 0.254 65 A C 0.620 178.209 177.584 0.008 0.000 1.544 65 A CA -0.104 51.921 52.037 -0.020 0.000 1.224 65 A CB 0.134 19.155 19.000 0.036 0.000 1.012 65 A HN 0.103 nan 8.150 nan 0.000 0.636 66 V N 0.487 120.432 119.914 0.051 0.000 2.481 66 V HA 0.399 4.519 4.120 -0.000 0.000 0.286 66 V C 0.598 176.746 176.094 0.090 0.000 1.042 66 V CA -0.324 62.022 62.300 0.078 0.000 0.928 66 V CB 1.699 33.632 31.823 0.184 0.000 0.986 66 V HN 0.474 nan 8.190 nan 0.000 0.462 67 S N 5.693 121.433 115.700 0.067 0.000 2.438 67 S HA 0.565 5.035 4.470 -0.000 0.000 0.316 67 S C -0.411 174.272 174.600 0.139 0.000 1.084 67 S CA -0.664 57.633 58.200 0.162 0.000 1.107 67 S CB 0.204 63.453 63.200 0.080 0.000 0.981 67 S HN 0.518 nan 8.310 nan 0.000 0.466 68 I N 4.899 125.567 120.570 0.163 0.000 2.379 68 I HA 0.315 4.484 4.170 -0.000 0.000 0.290 68 I C 1.161 177.340 176.117 0.103 0.000 1.063 68 I CA -0.305 61.064 61.300 0.114 0.000 1.351 68 I CB 0.599 38.667 38.000 0.113 0.000 1.410 68 I HN 0.677 nan 8.210 nan 0.000 0.505 69 G N 5.510 114.345 108.800 0.059 0.000 2.389 69 G HA2 0.528 4.488 3.960 -0.000 0.000 0.328 69 G HA3 0.528 4.488 3.960 -0.000 0.000 0.328 69 G C 0.566 175.478 174.900 0.020 0.000 1.133 69 G CA -0.600 44.520 45.100 0.034 0.000 0.891 69 G HN 0.612 nan 8.290 nan 0.000 0.485 70 L N 1.730 122.959 121.223 0.009 0.000 2.007 70 L HA 0.281 4.621 4.340 -0.000 0.000 0.205 70 L C 1.784 178.641 176.870 -0.021 0.000 1.073 70 L CA 1.499 56.339 54.840 0.001 0.000 0.744 70 L CB -0.888 41.169 42.059 -0.003 0.000 0.898 70 L HN 0.953 nan 8.230 nan 0.000 0.435 75 N N 2.823 121.557 118.700 0.057 0.000 2.512 75 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 75 N C 1.152 176.689 175.510 0.045 0.000 1.073 75 N CA 0.753 53.836 53.050 0.055 0.000 0.911 75 N CB -0.120 38.408 38.487 0.067 0.000 0.964 75 N HN 0.320 nan 8.380 nan 0.000 0.447 76 R N -0.402 120.122 120.500 0.040 0.000 2.237 76 R HA 0.093 4.433 4.340 -0.000 0.000 0.219 76 R C 1.075 177.394 176.300 0.032 0.000 1.080 76 R CA 0.750 56.870 56.100 0.034 0.000 0.995 76 R CB -0.049 30.268 30.300 0.030 0.000 0.875 76 R HN 0.330 nan 8.270 nan 0.000 0.462 77 Q N -0.265 119.555 119.800 0.032 0.000 2.403 77 Q HA 0.168 4.508 4.340 -0.000 0.000 0.203 77 Q C 1.722 177.743 176.000 0.034 0.000 0.932 77 Q CA 0.510 56.332 55.803 0.032 0.000 0.945 77 Q CB 0.649 29.404 28.738 0.028 0.000 1.045 77 Q HN 0.300 nan 8.270 nan 0.000 0.511 78 A N 1.182 124.023 122.820 0.035 0.000 1.902 78 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 78 A C 2.262 179.864 177.584 0.030 0.000 1.181 78 A CA 1.832 53.889 52.037 0.034 0.000 0.623 78 A CB -0.470 18.553 19.000 0.039 0.000 0.818 78 A HN 0.352 nan 8.150 nan 0.000 0.443 79 A N -0.725 122.113 122.820 0.030 0.000 1.969 79 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 79 A C 2.194 179.798 177.584 0.032 0.000 1.169 79 A CA 1.572 53.625 52.037 0.027 0.000 0.635 79 A CB -0.748 18.269 19.000 0.027 0.000 0.810 79 A HN 0.362 nan 8.150 nan 0.000 0.445 80 V N -0.448 119.488 119.914 0.038 0.000 2.295 80 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 80 V C 2.548 178.672 176.094 0.050 0.000 1.049 80 V CA 1.983 64.311 62.300 0.047 0.000 1.024 80 V CB -0.794 31.059 31.823 0.050 0.000 0.648 80 V HN 0.360 nan 8.190 nan 0.000 0.447 81 V N 0.370 120.310 119.914 0.044 0.000 2.407 81 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 81 V C 2.711 178.825 176.094 0.033 0.000 1.055 81 V CA 1.936 64.263 62.300 0.044 0.000 1.049 81 V CB -1.097 30.749 31.823 0.039 0.000 0.662 81 V HN 0.560 nan 8.190 nan 0.000 0.455 82 A N -0.580 122.253 122.820 0.022 0.000 1.933 82 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 82 A C 2.288 179.875 177.584 0.003 0.000 1.175 82 A CA 2.078 54.118 52.037 0.006 0.000 0.628 82 A CB -0.427 18.573 19.000 0.000 0.000 0.814 82 A HN 0.635 nan 8.150 nan 0.000 0.444 83 E N -0.310 119.906 120.200 0.026 0.000 2.076 83 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 83 E C 1.854 178.498 176.600 0.073 0.000 0.979 83 E CA 0.798 57.221 56.400 0.038 0.000 0.807 83 E CB -0.193 29.549 29.700 0.069 0.000 0.761 83 E HN 0.644 nan 8.360 nan 0.000 0.454 84 I N 1.249 121.880 120.570 0.101 0.000 2.248 84 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 84 I C 2.478 178.660 176.117 0.108 0.000 1.107 84 I CA 1.141 62.529 61.300 0.146 0.000 1.373 84 I CB -0.328 37.742 38.000 0.116 0.000 1.055 84 I HN 0.182 nan 8.210 nan 0.000 0.418 85 A N 0.514 123.354 122.820 0.033 0.000 2.070 85 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 85 A C 2.226 179.764 177.584 -0.077 0.000 1.159 85 A CA 1.381 53.410 52.037 -0.013 0.000 0.656 85 A CB -0.442 18.542 19.000 -0.026 0.000 0.800 85 A HN 0.377 nan 8.150 nan 0.000 0.453 86 K N -1.179 119.115 120.400 -0.177 0.000 2.209 86 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 86 K C 1.360 177.721 176.600 -0.399 0.000 1.048 86 K CA 1.421 57.491 56.287 -0.361 0.000 0.940 86 K CB -0.160 31.969 32.500 -0.620 0.000 0.729 86 K HN 0.663 nan 8.250 nan 0.000 0.451 87 H N -2.791 116.308 119.070 0.048 0.000 2.788 87 H HA 0.100 4.656 4.556 -0.000 0.000 0.262 87 H C -0.467 174.949 175.328 0.145 0.000 0.968 87 H CA 0.264 56.355 56.048 0.072 0.000 1.218 87 H CB 0.657 30.455 29.762 0.059 0.000 1.443 87 H HN 0.018 nan 8.280 nan 0.000 0.478 88 Y N 2.429 122.778 120.300 0.082 0.000 2.323 88 Y HA 0.280 4.829 4.550 -0.000 0.000 0.322 88 Y C -2.407 173.508 175.900 0.025 0.000 1.133 88 Y CA -2.325 55.801 58.100 0.044 0.000 1.093 88 Y CB 2.046 40.525 38.460 0.033 0.000 1.203 88 Y HN -0.175 nan 8.280 nan 0.000 0.427 89 P HA 0.166 nan 4.420 nan 0.000 0.235 89 P C 0.914 177.910 177.300 -0.507 0.000 1.177 89 P CA 1.438 64.305 63.100 -0.387 0.000 0.785 89 P CB 0.553 32.104 31.700 -0.248 0.000 0.885 90 G N 0.785 108.894 108.800 -1.151 0.000 2.582 90 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.300 90 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.300 90 G C 0.947 175.718 174.900 -0.215 0.000 1.300 90 G CA 0.598 45.356 45.100 -0.570 0.000 0.959 90 G HN 0.248 nan 8.290 nan 0.000 0.548 91 S N -0.671 115.007 115.700 -0.037 0.000 2.524 91 S HA 0.236 4.706 4.470 -0.000 0.000 0.222 91 S C 0.365 175.040 174.600 0.124 0.000 1.040 91 S CA 0.888 59.105 58.200 0.027 0.000 0.915 91 S CB 0.190 63.404 63.200 0.024 0.000 0.831 91 S HN 0.919 nan 8.310 nan 0.000 0.492 92 H N 0.008 119.089 119.070 0.019 0.000 3.029 92 H HA 0.497 5.053 4.556 -0.000 0.000 0.358 92 H C -2.061 173.336 175.328 0.114 0.000 1.129 92 H CA -0.530 55.572 56.048 0.090 0.000 1.230 92 H CB 0.912 30.660 29.762 -0.023 0.000 1.827 92 H HN 0.075 nan 8.280 nan 0.000 0.530 93 I N 4.202 124.645 120.570 -0.212 0.000 2.499 93 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 93 I C -0.246 175.791 176.117 -0.133 0.000 1.048 93 I CA -0.838 60.416 61.300 -0.076 0.000 1.062 93 I CB 1.848 39.830 38.000 -0.029 0.000 1.238 93 I HN 0.409 nan 8.210 nan 0.000 0.426 94 N N 5.493 124.215 118.700 0.037 0.000 2.472 94 N HA 0.352 5.092 4.740 -0.000 0.000 0.277 94 N C -0.672 174.863 175.510 0.042 0.000 1.081 94 N CA -0.274 52.828 53.050 0.086 0.000 0.973 94 N CB 1.851 40.434 38.487 0.161 0.000 1.105 94 N HN 0.468 nan 8.380 nan 0.000 0.470 95 Q N 0.815 120.637 119.800 0.036 0.000 2.418 95 Q HA 0.330 4.670 4.340 -0.000 0.000 0.282 95 Q C -1.173 174.860 176.000 0.055 0.000 1.044 95 Q CA -0.846 54.976 55.803 0.031 0.000 0.813 95 Q CB 1.799 30.539 28.738 0.004 0.000 1.428 95 Q HN 0.392 nan 8.270 nan 0.000 0.402 96 V N 1.384 121.337 119.914 0.065 0.000 2.834 96 V HA 0.364 4.484 4.120 -0.000 0.000 0.301 96 V C 1.156 177.332 176.094 0.137 0.000 1.066 96 V CA -0.159 62.209 62.300 0.113 0.000 1.052 96 V CB 0.637 32.526 31.823 0.109 0.000 1.021 96 V HN 0.926 nan 8.190 nan 0.000 0.480 97 F N 4.523 124.501 119.950 0.048 0.000 2.063 97 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 97 F C -0.299 175.519 175.800 0.029 0.000 1.105 97 F CA 2.819 60.845 58.000 0.043 0.000 1.215 97 F CB -0.995 38.036 39.000 0.050 0.000 0.972 97 F HN 0.557 nan 8.300 nan 0.000 0.483 98 P HA -0.026 nan 4.420 nan 0.000 0.237 98 P C 0.881 178.168 177.300 -0.022 0.000 1.178 98 P CA 1.219 64.365 63.100 0.077 0.000 0.766 98 P CB 0.112 31.916 31.700 0.174 0.000 0.876 99 S N -0.991 114.698 115.700 -0.018 0.000 2.540 99 S HA 0.075 4.544 4.470 -0.000 0.000 0.218 99 S C 1.747 176.312 174.600 -0.060 0.000 0.977 99 S CA -0.191 57.994 58.200 -0.026 0.000 0.918 99 S CB -0.375 62.827 63.200 0.005 0.000 0.806 99 S HN -0.059 nan 8.310 nan 0.000 0.496 100 V N 1.764 121.609 119.914 -0.114 0.000 2.295 100 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 100 V C 2.587 178.614 176.094 -0.112 0.000 1.049 100 V CA 2.245 64.470 62.300 -0.124 0.000 1.024 100 V CB -1.181 30.532 31.823 -0.182 0.000 0.648 100 V HN 0.580 nan 8.190 nan 0.000 0.447 101 G N -0.732 107.993 108.800 -0.126 0.000 2.403 101 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 101 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 101 G C 1.773 176.633 174.900 -0.067 0.000 1.154 101 G CA 0.899 45.941 45.100 -0.097 0.000 0.784 101 G HN 0.589 nan 8.290 nan 0.000 0.538 102 A N 0.567 123.353 122.820 -0.056 0.000 1.908 102 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 102 A C 2.531 180.090 177.584 -0.042 0.000 1.181 102 A CA 2.531 54.544 52.037 -0.041 0.000 0.627 102 A CB -0.983 18.000 19.000 -0.028 0.000 0.818 102 A HN 0.296 nan 8.150 nan 0.000 0.445 103 T N -0.691 113.836 114.554 -0.044 0.000 2.737 103 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 103 T C 2.101 176.773 174.700 -0.048 0.000 1.038 103 T CA 1.656 63.731 62.100 -0.041 0.000 1.144 103 T CB -0.239 68.606 68.868 -0.037 0.000 0.866 103 T HN 0.514 nan 8.240 nan 0.000 0.434 104 R N 1.984 122.451 120.500 -0.055 0.000 2.083 104 R HA 0.025 4.364 4.340 -0.000 0.000 0.237 104 R C 2.361 178.632 176.300 -0.048 0.000 1.137 104 R CA 1.917 57.985 56.100 -0.054 0.000 0.951 104 R CB -1.064 29.199 30.300 -0.061 0.000 0.851 104 R HN 0.347 nan 8.270 nan 0.000 0.434 105 A N 0.537 123.329 122.820 -0.047 0.000 1.902 105 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 105 A C 1.842 179.399 177.584 -0.045 0.000 1.181 105 A CA 1.724 53.736 52.037 -0.042 0.000 0.623 105 A CB -0.655 18.321 19.000 -0.039 0.000 0.818 105 A HN 0.471 nan 8.150 nan 0.000 0.443 106 N N 0.146 118.816 118.700 -0.050 0.000 2.289 106 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 106 N C 1.490 176.958 175.510 -0.071 0.000 1.016 106 N CA 0.955 53.967 53.050 -0.064 0.000 0.872 106 N CB -0.497 37.949 38.487 -0.069 0.000 0.973 106 N HN 0.524 nan 8.380 nan 0.000 0.433 107 L N -0.053 121.135 121.223 -0.058 0.000 2.201 107 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 107 L C 1.737 178.579 176.870 -0.048 0.000 1.105 107 L CA 0.773 55.580 54.840 -0.055 0.000 0.775 107 L CB -0.784 41.247 42.059 -0.046 0.000 0.913 107 L HN 0.267 nan 8.230 nan 0.000 0.440 108 G N 0.975 109.749 108.800 -0.043 0.000 2.565 108 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.295 108 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.295 108 G C 0.824 175.708 174.900 -0.026 0.000 1.165 108 G CA 0.448 45.528 45.100 -0.034 0.000 0.977 108 G HN 0.411 nan 8.290 nan 0.000 0.546 109 E N 2.105 122.293 120.200 -0.021 0.000 2.435 109 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 109 E C 0.882 177.474 176.600 -0.014 0.000 1.029 109 E CA 0.926 57.317 56.400 -0.014 0.000 0.865 109 E CB -0.165 29.530 29.700 -0.009 0.000 0.833 109 E HN 0.691 nan 8.360 nan 0.000 0.510 110 K N 1.428 121.816 120.400 -0.021 0.000 2.326 110 K HA 0.162 4.482 4.320 -0.000 0.000 0.275 110 K C -0.526 176.062 176.600 -0.020 0.000 1.018 110 K CA -0.241 56.032 56.287 -0.024 0.000 0.962 110 K CB 0.596 33.072 32.500 -0.040 0.000 0.953 110 K HN -0.037 nan 8.250 nan 0.000 0.475 111 D N 0.568 120.962 120.400 -0.011 0.000 2.210 111 D HA 0.262 4.902 4.640 -0.000 0.000 0.249 111 D C -0.880 175.426 176.300 0.009 0.000 1.062 111 D CA 0.181 54.187 54.000 0.009 0.000 0.891 111 D CB 1.075 41.892 40.800 0.027 0.000 1.186 111 D HN 0.328 nan 8.370 nan 0.000 0.432 112 S N 2.376 118.097 115.700 0.036 0.000 2.611 112 S HA 0.381 4.851 4.470 -0.000 0.000 0.268 112 S C -2.141 172.551 174.600 0.154 0.000 1.156 112 S CA -0.893 57.351 58.200 0.073 0.000 0.817 112 S CB 0.620 63.825 63.200 0.010 0.000 1.122 112 S HN 0.529 nan 8.310 nan 0.000 0.466 113 W N 4.267 125.550 121.300 -0.030 0.000 2.429 113 W HA 0.642 5.302 4.660 -0.000 0.000 0.314 113 W C -2.014 174.428 176.519 -0.129 0.000 1.062 113 W CA -0.897 56.428 57.345 -0.033 0.000 1.211 113 W CB 0.482 29.973 29.460 0.051 0.000 1.305 113 W HN 0.536 nan 8.180 nan 0.000 0.476 114 I N 7.167 127.654 120.570 -0.139 0.000 2.406 114 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 114 I C 0.220 176.213 176.117 -0.208 0.000 0.999 114 I CA -0.783 60.437 61.300 -0.134 0.000 1.124 114 I CB 1.523 39.457 38.000 -0.109 0.000 1.289 114 I HN 0.406 nan 8.210 nan 0.000 0.441 115 N N 3.910 122.556 118.700 -0.089 0.000 2.434 115 N HA 0.380 5.120 4.740 -0.000 0.000 0.266 115 N C -0.705 174.822 175.510 0.028 0.000 1.223 115 N CA -0.578 52.472 53.050 0.001 0.000 0.972 115 N CB 1.569 40.159 38.487 0.172 0.000 1.207 115 N HN 0.436 nan 8.380 nan 0.000 0.525 116 S N 0.233 115.991 115.700 0.098 0.000 2.707 116 S HA 0.327 4.797 4.470 -0.000 0.000 0.303 116 S C -0.893 173.833 174.600 0.210 0.000 1.132 116 S CA -0.902 57.384 58.200 0.144 0.000 1.046 116 S CB -0.218 63.090 63.200 0.179 0.000 1.004 116 S HN 0.577 nan 8.310 nan 0.000 0.483 117 L N 6.909 128.247 121.223 0.191 0.000 2.433 117 L HA 0.532 4.872 4.340 -0.000 0.000 0.275 117 L C -0.375 176.634 176.870 0.231 0.000 1.128 117 L CA 0.003 54.960 54.840 0.195 0.000 0.875 117 L CB 0.409 42.559 42.059 0.152 0.000 1.171 117 L HN 0.588 nan 8.230 nan 0.000 0.463 118 V N 1.087 121.139 119.914 0.229 0.000 2.962 118 V HA 0.732 4.852 4.120 -0.000 0.000 0.313 118 V C -0.349 175.840 176.094 0.158 0.000 1.099 118 V CA -0.553 61.856 62.300 0.182 0.000 0.971 118 V CB 2.076 34.016 31.823 0.195 0.000 1.028 118 V HN 0.676 nan 8.190 nan 0.000 0.430 119 S N 3.187 118.921 115.700 0.058 0.000 2.568 119 S HA 0.757 5.227 4.470 -0.000 0.000 0.302 119 S C -2.840 171.672 174.600 -0.146 0.000 1.082 119 S CA -1.227 56.901 58.200 -0.121 0.000 1.009 119 S CB 1.861 64.986 63.200 -0.125 0.000 1.069 119 S HN 0.813 nan 8.310 nan 0.000 0.500 120 P HA 0.115 nan 4.420 nan 0.000 0.268 120 P C 0.602 177.778 177.300 -0.206 0.000 1.208 120 P CA 0.067 62.949 63.100 -0.363 0.000 0.777 120 P CB 0.352 31.451 31.700 -1.002 0.000 0.875 121 T N -2.753 111.774 114.554 -0.046 0.000 2.986 121 T HA 0.320 4.670 4.350 -0.000 0.000 0.264 121 T C 1.292 176.021 174.700 0.049 0.000 0.964 121 T CA 0.436 62.542 62.100 0.010 0.000 0.895 121 T CB -0.481 68.424 68.868 0.061 0.000 1.163 121 T HN 0.597 nan 8.240 nan 0.000 0.517 122 G N 1.736 110.605 108.800 0.116 0.000 2.162 122 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 122 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 122 G C -0.073 174.885 174.900 0.097 0.000 0.976 122 G CA 0.517 45.703 45.100 0.142 0.000 0.655 122 G HN 0.838 nan 8.290 nan 0.000 0.533 123 K N 0.748 121.209 120.400 0.102 0.000 2.559 123 K HA 0.552 4.872 4.320 -0.000 0.000 0.249 123 K C 0.405 177.122 176.600 0.194 0.000 0.958 123 K CA -0.784 55.553 56.287 0.084 0.000 0.901 123 K CB 1.473 33.951 32.500 -0.036 0.000 1.124 123 K HN 0.030 nan 8.250 nan 0.000 0.437 124 V N 3.308 123.325 119.914 0.171 0.000 2.617 124 V HA 0.113 4.233 4.120 -0.000 0.000 0.304 124 V C 1.398 177.637 176.094 0.240 0.000 1.040 124 V CA 1.748 64.151 62.300 0.172 0.000 1.149 124 V CB 0.735 32.626 31.823 0.113 0.000 0.914 124 V HN 1.157 nan 8.190 nan 0.000 0.487 125 G N 4.011 112.890 108.800 0.132 0.000 2.176 125 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.232 125 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.232 125 G C -0.302 174.441 174.900 -0.262 0.000 0.986 125 G CA 0.010 45.083 45.100 -0.045 0.000 0.643 125 G HN 0.671 nan 8.290 nan 0.000 0.522 126 Y N -0.500 119.809 120.300 0.016 0.000 2.442 126 Y HA 0.585 5.135 4.550 -0.000 0.000 0.344 126 Y C 0.325 176.248 175.900 0.038 0.000 0.976 126 Y CA -0.711 57.396 58.100 0.012 0.000 1.040 126 Y CB 2.472 40.936 38.460 0.006 0.000 1.228 126 Y HN 0.574 nan 8.280 nan 0.000 0.451 127 V N -0.191 119.805 119.914 0.138 0.000 2.864 127 V HA 0.632 4.752 4.120 -0.000 0.000 0.314 127 V C -0.885 175.240 176.094 0.052 0.000 1.073 127 V CA -0.964 61.410 62.300 0.123 0.000 0.956 127 V CB 2.009 33.908 31.823 0.127 0.000 1.023 127 V HN 0.786 nan 8.190 nan 0.000 0.435 128 N N 2.565 121.280 118.700 0.025 0.000 2.420 128 N HA 0.386 5.126 4.740 -0.000 0.000 0.249 128 N C 0.345 175.797 175.510 -0.097 0.000 1.033 128 N CA -0.511 52.517 53.050 -0.036 0.000 0.944 128 N CB 0.963 39.432 38.487 -0.030 0.000 1.113 128 N HN 0.898 nan 8.380 nan 0.000 0.502 129 I N -0.161 120.269 120.570 -0.234 0.000 3.883 129 I HA 0.301 4.471 4.170 -0.000 0.000 0.326 129 I C -0.047 175.877 176.117 -0.323 0.000 1.283 129 I CA -0.250 60.744 61.300 -0.510 0.000 1.161 129 I CB 0.165 37.435 38.000 -1.216 0.000 1.012 129 I HN 0.165 nan 8.210 nan 0.000 0.421 130 S N 2.092 117.709 115.700 -0.139 0.000 4.069 130 S HA 0.095 4.565 4.470 -0.000 0.000 0.192 130 S C 1.277 175.889 174.600 0.020 0.000 1.441 130 S CA 0.453 58.631 58.200 -0.037 0.000 0.994 130 S CB -0.695 62.487 63.200 -0.030 0.000 1.456 130 S HN 0.671 nan 8.310 nan 0.000 0.458 131 T N -2.095 112.498 114.554 0.066 0.000 3.085 131 T HA 0.333 4.683 4.350 -0.000 0.000 0.264 131 T C 0.919 175.683 174.700 0.107 0.000 1.019 131 T CA -0.294 61.863 62.100 0.094 0.000 0.910 131 T CB 0.424 69.367 68.868 0.124 0.000 1.059 131 T HN 0.362 nan 8.240 nan 0.000 0.542 132 G N 2.041 110.904 108.800 0.105 0.000 2.557 132 G HA2 0.507 4.466 3.960 -0.000 0.000 0.292 132 G HA3 0.507 4.466 3.960 -0.000 0.000 0.292 132 G C -1.688 173.251 174.900 0.065 0.000 1.237 132 G CA -1.635 43.518 45.100 0.088 0.000 0.978 132 G HN -0.038 nan 8.290 nan 0.000 0.498 133 P HA -0.050 nan 4.420 nan 0.000 0.215 133 P C 1.825 179.149 177.300 0.039 0.000 1.157 133 P CA 0.974 64.101 63.100 0.044 0.000 0.863 133 P CB 0.181 31.904 31.700 0.039 0.000 0.787 134 I N -0.353 120.240 120.570 0.039 0.000 2.333 134 I HA -0.169 4.000 4.170 -0.000 0.000 0.246 134 I C 2.478 178.614 176.117 0.032 0.000 1.106 134 I CA 1.611 62.931 61.300 0.033 0.000 1.411 134 I CB -0.834 37.184 38.000 0.031 0.000 1.082 134 I HN 0.006 nan 8.210 nan 0.000 0.420 135 S N 1.626 117.350 115.700 0.040 0.000 2.368 135 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 135 S C 2.195 176.812 174.600 0.027 0.000 1.030 135 S CA 0.904 59.125 58.200 0.035 0.000 0.999 135 S CB -0.648 62.582 63.200 0.049 0.000 0.844 135 S HN 0.392 nan 8.310 nan 0.000 0.459 136 A N 1.342 124.182 122.820 0.033 0.000 2.121 136 A HA 0.518 4.838 4.320 -0.000 0.000 0.218 136 A C 2.188 179.785 177.584 0.021 0.000 1.154 136 A CA 1.131 53.184 52.037 0.028 0.000 0.679 136 A CB -0.903 18.120 19.000 0.039 0.000 0.795 136 A HN 0.836 nan 8.150 nan 0.000 0.458 137 A N -0.343 122.490 122.820 0.021 0.000 2.251 137 A HA 0.476 4.796 4.320 -0.000 0.000 0.209 137 A C 1.345 178.936 177.584 0.013 0.000 1.187 137 A CA 0.535 52.583 52.037 0.017 0.000 0.823 137 A CB -0.741 18.270 19.000 0.019 0.000 0.846 137 A HN 0.624 nan 8.150 nan 0.000 0.486 138 G N -0.914 107.893 108.800 0.011 0.000 2.636 138 G HA2 0.302 4.262 3.960 -0.000 0.000 0.246 138 G HA3 0.302 4.262 3.960 -0.000 0.000 0.246 138 G C 0.456 175.358 174.900 0.004 0.000 1.216 138 G CA -0.169 44.935 45.100 0.008 0.000 0.854 138 G HN 0.454 nan 8.290 nan 0.000 0.572 139 E N 0.052 120.254 120.200 0.002 0.000 2.106 139 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 139 E C 0.595 177.193 176.600 -0.004 0.000 0.984 139 E CA 0.957 57.356 56.400 -0.000 0.000 0.806 139 E CB 0.180 29.879 29.700 -0.001 0.000 0.750 139 E HN 0.621 nan 8.360 nan 0.000 0.458 140 E N 0.155 120.352 120.200 -0.005 0.000 2.281 140 E HA 0.315 4.664 4.350 -0.000 0.000 0.262 140 E C -0.582 176.012 176.600 -0.010 0.000 0.933 140 E CA -0.845 55.550 56.400 -0.009 0.000 0.809 140 E CB 1.517 31.211 29.700 -0.010 0.000 1.242 140 E HN -0.195 nan 8.360 nan 0.000 0.418 141 K N 0.311 120.702 120.400 -0.015 0.000 2.267 141 K HA 0.516 4.836 4.320 -0.000 0.000 0.246 141 K C -0.857 175.727 176.600 -0.026 0.000 0.954 141 K CA -0.974 55.301 56.287 -0.020 0.000 0.824 141 K CB 1.911 34.397 32.500 -0.023 0.000 1.167 141 K HN 0.575 nan 8.250 nan 0.000 0.431 142 A N 3.271 126.067 122.820 -0.039 0.000 2.457 142 A HA 0.333 4.652 4.320 -0.000 0.000 0.298 142 A C -0.027 177.528 177.584 -0.047 0.000 1.288 142 A CA -0.178 51.830 52.037 -0.048 0.000 0.956 142 A CB -0.860 18.095 19.000 -0.076 0.000 1.135 142 A HN 0.604 nan 8.150 nan 0.000 0.535 143 I N 4.509 125.076 120.570 -0.005 0.000 2.330 143 I HA 0.382 4.552 4.170 -0.000 0.000 0.286 143 I C -0.172 176.029 176.117 0.141 0.000 1.025 143 I CA -0.580 60.748 61.300 0.047 0.000 1.197 143 I CB 1.392 39.405 38.000 0.020 0.000 1.358 143 I HN 0.499 nan 8.210 nan 0.000 0.467 144 V N 4.343 124.346 119.914 0.148 0.000 2.914 144 V HA 0.699 4.819 4.120 -0.000 0.000 0.314 144 V C -2.831 173.256 176.094 -0.013 0.000 1.084 144 V CA -2.829 59.539 62.300 0.113 0.000 0.963 144 V CB 1.730 33.547 31.823 -0.011 0.000 1.025 144 V HN 0.340 nan 8.190 nan 0.000 0.432 145 P HA 0.309 nan 4.420 nan 0.000 0.266 145 P C 1.020 178.157 177.300 -0.272 0.000 1.195 145 P CA 0.183 62.968 63.100 -0.524 0.000 0.768 145 P CB 0.546 32.004 31.700 -0.404 0.000 0.838 146 I N 2.050 122.461 120.570 -0.264 0.000 2.151 146 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 146 I C 2.053 178.093 176.117 -0.129 0.000 1.080 146 I CA 1.889 63.099 61.300 -0.150 0.000 1.339 146 I CB -0.563 37.353 38.000 -0.141 0.000 1.039 146 I HN 0.424 nan 8.210 nan 0.000 0.409 147 K N 0.106 120.418 120.400 -0.147 0.000 2.211 147 K HA -0.146 4.174 4.320 -0.000 0.000 0.203 147 K C 2.153 178.678 176.600 -0.126 0.000 1.050 147 K CA 1.871 58.077 56.287 -0.135 0.000 0.945 147 K CB -0.352 32.075 32.500 -0.123 0.000 0.732 147 K HN 0.560 nan 8.250 nan 0.000 0.451 148 T N -1.208 113.280 114.554 -0.110 0.000 2.904 148 T HA 0.006 4.356 4.350 -0.000 0.000 0.267 148 T C 2.108 176.783 174.700 -0.042 0.000 1.059 148 T CA 0.859 62.915 62.100 -0.073 0.000 1.137 148 T CB -0.094 68.741 68.868 -0.056 0.000 0.879 148 T HN 0.129 nan 8.240 nan 0.000 0.467 149 A N 1.751 124.547 122.820 -0.041 0.000 1.877 149 A HA 0.138 4.458 4.320 -0.000 0.000 0.216 149 A C 2.382 179.978 177.584 0.020 0.000 1.186 149 A CA 1.358 53.419 52.037 0.040 0.000 0.620 149 A CB -0.856 18.158 19.000 0.023 0.000 0.822 149 A HN 0.582 nan 8.150 nan 0.000 0.443 150 I N -0.137 120.351 120.570 -0.137 0.000 2.163 150 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 150 I C 2.975 178.844 176.117 -0.414 0.000 1.085 150 I CA 1.171 62.212 61.300 -0.431 0.000 1.347 150 I CB -0.368 37.308 38.000 -0.541 0.000 1.044 150 I HN 0.369 nan 8.210 nan 0.000 0.408 151 A N 0.845 123.523 122.820 -0.237 0.000 1.902 151 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 151 A C 2.296 179.813 177.584 -0.113 0.000 1.181 151 A CA 1.410 53.342 52.037 -0.174 0.000 0.623 151 A CB -0.819 18.114 19.000 -0.112 0.000 0.818 151 A HN 0.376 nan 8.150 nan 0.000 0.443 152 L N -0.603 120.600 121.223 -0.034 0.000 2.046 152 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 152 L C 2.532 179.359 176.870 -0.071 0.000 1.077 152 L CA 1.099 55.951 54.840 0.019 0.000 0.747 152 L CB -0.551 41.641 42.059 0.223 0.000 0.896 152 L HN 0.244 nan 8.230 nan 0.000 0.432 153 V N -0.233 119.644 119.914 -0.062 0.000 2.332 153 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 153 V C 2.617 178.655 176.094 -0.094 0.000 1.055 153 V CA 1.764 64.004 62.300 -0.101 0.000 1.038 153 V CB -0.653 31.207 31.823 0.061 0.000 0.651 153 V HN 0.403 nan 8.190 nan 0.000 0.450 154 R N -0.279 120.135 120.500 -0.142 0.000 2.081 154 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 154 R C 1.027 177.277 176.300 -0.083 0.000 1.131 154 R CA 1.003 57.042 56.100 -0.101 0.000 0.960 154 R CB -0.311 29.896 30.300 -0.156 0.000 0.856 154 R HN 0.518 nan 8.270 nan 0.000 0.436 158 G N -0.173 108.584 108.800 -0.071 0.000 2.502 158 G HA2 0.475 4.435 3.960 -0.000 0.000 0.305 158 G HA3 0.475 4.435 3.960 -0.000 0.000 0.305 158 G C 0.326 175.165 174.900 -0.102 0.000 1.190 158 G CA -0.479 44.565 45.100 -0.092 0.000 0.933 158 G HN 0.115 nan 8.290 nan 0.000 0.503 159 N N -1.478 116.976 118.700 -0.410 0.000 2.257 159 N HA 0.200 4.940 4.740 -0.000 0.000 0.200 159 N C 0.141 174.843 175.510 -1.346 0.000 1.163 159 N CA 0.366 52.880 53.050 -0.894 0.000 0.891 159 N CB 0.944 38.465 38.487 -1.610 0.000 1.067 159 N HN 0.598 nan 8.380 nan 0.000 0.497 160 S N -0.787 114.343 115.700 -0.951 0.000 2.611 160 S HA 0.458 4.928 4.470 -0.000 0.000 0.268 160 S C -1.648 172.890 174.600 -0.104 0.000 1.156 160 S CA -1.050 56.660 58.200 -0.817 0.000 0.817 160 S CB 0.937 64.020 63.200 -0.194 0.000 1.122 160 S HN -0.038 nan 8.310 nan 0.000 0.466 161 L N 1.513 122.804 121.223 0.113 0.000 2.289 161 L HA 0.547 4.887 4.340 -0.000 0.000 0.285 161 L C 0.184 177.191 176.870 0.229 0.000 1.049 161 L CA -0.614 54.382 54.840 0.260 0.000 0.804 161 L CB 1.338 43.575 42.059 0.297 0.000 1.195 161 L HN 0.748 nan 8.230 nan 0.000 0.428 162 K N 3.310 123.844 120.400 0.223 0.000 2.264 162 K HA 0.177 4.497 4.320 -0.000 0.000 0.277 162 K C -1.319 175.437 176.600 0.259 0.000 1.067 162 K CA -0.540 55.857 56.287 0.183 0.000 0.900 162 K CB 0.553 33.105 32.500 0.086 0.000 1.124 162 K HN 0.370 nan 8.250 nan 0.000 0.469 163 Y N 6.197 126.568 120.300 0.118 0.000 2.454 163 Y HA 0.354 4.904 4.550 -0.000 0.000 0.345 163 Y C -1.659 174.327 175.900 0.144 0.000 0.970 163 Y CA -0.992 57.185 58.100 0.128 0.000 1.204 163 Y CB 0.280 38.826 38.460 0.144 0.000 1.122 163 Y HN 0.563 nan 8.280 nan 0.000 0.514 164 F N 9.057 128.849 119.950 -0.264 0.000 2.650 164 F HA 0.653 5.180 4.527 -0.000 0.000 0.310 164 F C -2.953 172.698 175.800 -0.249 0.000 1.112 164 F CA -2.120 55.741 58.000 -0.231 0.000 0.986 164 F CB 1.940 40.877 39.000 -0.104 0.000 1.285 164 F HN 0.272 nan 8.300 nan 0.000 0.440 168 G N 1.297 110.080 108.800 -0.028 0.000 2.574 168 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.301 168 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.301 168 G C 0.357 175.243 174.900 -0.023 0.000 1.166 168 G CA 0.367 45.454 45.100 -0.021 0.000 0.971 168 G HN 0.194 nan 8.290 nan 0.000 0.542 169 L N 2.009 123.229 121.223 -0.005 0.000 2.769 169 L HA 0.492 4.831 4.340 -0.000 0.000 0.240 169 L C 2.768 179.636 176.870 -0.002 0.000 1.163 169 L CA 0.770 55.619 54.840 0.015 0.000 0.962 169 L CB 0.192 42.267 42.059 0.026 0.000 1.258 169 L HN 0.691 nan 8.230 nan 0.000 0.513 170 A N -0.841 121.951 122.820 -0.047 0.000 2.070 170 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 170 A C 1.424 178.818 177.584 -0.317 0.000 1.159 170 A CA 1.153 53.084 52.037 -0.176 0.000 0.656 170 A CB -0.384 18.480 19.000 -0.228 0.000 0.800 170 A HN 0.462 nan 8.150 nan 0.000 0.453 171 H N -1.458 117.630 119.070 0.029 0.000 2.481 171 H HA 0.185 4.741 4.556 -0.000 0.000 0.273 171 H C 1.137 176.562 175.328 0.162 0.000 1.145 171 H CA 0.147 56.245 56.048 0.083 0.000 0.964 171 H CB 0.192 29.997 29.762 0.072 0.000 1.722 171 H HN 0.747 nan 8.280 nan 0.000 0.573 172 E N 1.658 121.971 120.200 0.188 0.000 2.058 172 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 172 E C 1.939 178.665 176.600 0.209 0.000 0.997 172 E CA 1.202 57.737 56.400 0.224 0.000 0.801 172 E CB 0.320 30.103 29.700 0.138 0.000 0.746 172 E HN 0.523 nan 8.360 nan 0.000 0.450 173 E N 0.210 120.495 120.200 0.142 0.000 2.085 173 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 173 E C 1.949 178.621 176.600 0.121 0.000 0.994 173 E CA 1.393 57.854 56.400 0.103 0.000 0.801 173 E CB 0.023 29.769 29.700 0.077 0.000 0.743 173 E HN 0.338 nan 8.360 nan 0.000 0.453 174 E N -0.506 119.810 120.200 0.193 0.000 2.051 174 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 174 E C 1.981 178.690 176.600 0.182 0.000 0.991 174 E CA 1.308 57.837 56.400 0.216 0.000 0.799 174 E CB -0.310 29.588 29.700 0.330 0.000 0.748 174 E HN 0.359 nan 8.360 nan 0.000 0.449 175 Y N 1.774 122.167 120.300 0.155 0.000 2.181 175 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 175 Y C 2.294 178.167 175.900 -0.046 0.000 1.146 175 Y CA 1.766 59.901 58.100 0.057 0.000 1.164 175 Y CB -0.226 38.357 38.460 0.204 0.000 0.982 175 Y HN -0.177 nan 8.280 nan 0.000 0.515 176 R N 0.158 120.543 120.500 -0.191 0.000 2.096 176 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 176 R C 2.324 178.490 176.300 -0.224 0.000 1.127 176 R CA 1.285 57.210 56.100 -0.292 0.000 0.968 176 R CB -0.506 29.724 30.300 -0.116 0.000 0.861 176 R HN 0.453 nan 8.270 nan 0.000 0.440 177 A N 0.051 122.792 122.820 -0.131 0.000 1.930 177 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 177 A C 2.207 179.695 177.584 -0.161 0.000 1.175 177 A CA 1.326 53.297 52.037 -0.111 0.000 0.627 177 A CB -0.363 18.608 19.000 -0.048 0.000 0.815 177 A HN 0.214 nan 8.150 nan 0.000 0.443 178 V N -0.046 119.732 119.914 -0.228 0.000 2.295 178 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 178 V C 3.072 179.020 176.094 -0.242 0.000 1.049 178 V CA 1.970 64.099 62.300 -0.285 0.000 1.024 178 V CB -1.282 30.213 31.823 -0.546 0.000 0.648 178 V HN 0.609 nan 8.190 nan 0.000 0.447 179 A N -0.175 122.443 122.820 -0.336 0.000 1.908 179 A HA -0.298 4.021 4.320 -0.000 0.000 0.218 179 A C 2.357 179.837 177.584 -0.174 0.000 1.181 179 A CA 2.350 54.219 52.037 -0.280 0.000 0.627 179 A CB -0.542 18.196 19.000 -0.438 0.000 0.818 179 A HN 0.542 nan 8.150 nan 0.000 0.445 180 K N -0.366 119.934 120.400 -0.167 0.000 2.057 180 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 180 K C 2.155 178.704 176.600 -0.085 0.000 1.049 180 K CA 1.308 57.529 56.287 -0.110 0.000 0.931 180 K CB -0.349 32.092 32.500 -0.097 0.000 0.714 180 K HN 0.363 nan 8.250 nan 0.000 0.440 181 A N 0.803 123.567 122.820 -0.094 0.000 1.902 181 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 181 A C 2.443 180.001 177.584 -0.042 0.000 1.181 181 A CA 1.638 53.629 52.037 -0.076 0.000 0.623 181 A CB -1.008 17.933 19.000 -0.097 0.000 0.818 181 A HN 0.570 nan 8.150 nan 0.000 0.443 182 C N -1.102 118.185 119.300 -0.022 0.000 2.429 182 C HA 0.044 4.504 4.460 -0.000 0.000 0.277 182 C C 3.337 178.353 174.990 0.044 0.000 1.262 182 C CA 0.805 59.858 59.018 0.059 0.000 1.733 182 C CB -1.319 26.467 27.740 0.075 0.000 2.010 182 C HN 0.704 nan 8.230 nan 0.000 0.483 183 A N 0.542 123.359 122.820 -0.006 0.000 1.883 183 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 183 A C 1.974 179.554 177.584 -0.007 0.000 1.186 183 A CA 1.857 53.887 52.037 -0.011 0.000 0.624 183 A CB -0.628 18.349 19.000 -0.039 0.000 0.822 183 A HN 0.720 nan 8.150 nan 0.000 0.444 184 E N -0.501 119.687 120.200 -0.020 0.000 2.153 184 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 184 E C 1.278 177.868 176.600 -0.017 0.000 0.988 184 E CA 1.119 57.505 56.400 -0.023 0.000 0.811 184 E CB -0.026 29.652 29.700 -0.036 0.000 0.746 184 E HN 0.485 nan 8.360 nan 0.000 0.466 185 E N -0.645 119.550 120.200 -0.008 0.000 2.474 185 E HA 0.074 4.423 4.350 -0.000 0.000 0.195 185 E C 0.853 177.476 176.600 0.037 0.000 1.039 185 E CA 0.433 56.827 56.400 -0.011 0.000 0.881 185 E CB 0.744 30.410 29.700 -0.056 0.000 0.970 185 E HN 0.322 nan 8.360 nan 0.000 0.486 186 G N 1.618 110.453 108.800 0.058 0.000 2.221 186 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.265 186 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.265 186 G C -0.232 174.767 174.900 0.164 0.000 1.041 186 G CA 0.333 45.479 45.100 0.077 0.000 0.807 186 G HN 0.231 nan 8.290 nan 0.000 0.502 187 F N 0.876 120.807 119.950 -0.033 0.000 2.522 187 F HA 0.782 5.309 4.527 -0.000 0.000 0.324 187 F C 0.458 176.263 175.800 0.008 0.000 1.077 187 F CA -0.721 57.260 58.000 -0.032 0.000 0.944 187 F CB 1.709 40.685 39.000 -0.041 0.000 1.175 187 F HN 0.382 nan 8.300 nan 0.000 0.468 188 A N 3.819 126.415 122.820 -0.373 0.000 2.271 188 A HA 0.687 5.007 4.320 -0.000 0.000 0.288 188 A C -1.736 175.818 177.584 -0.050 0.000 1.094 188 A CA -0.426 51.542 52.037 -0.115 0.000 0.828 188 A CB 0.906 19.953 19.000 0.078 0.000 1.091 188 A HN 0.736 nan 8.150 nan 0.000 0.493 189 L N -0.028 121.273 121.223 0.129 0.000 2.455 189 L HA 0.536 4.876 4.340 -0.000 0.000 0.264 189 L C -0.980 176.042 176.870 0.253 0.000 0.968 189 L CA 0.021 54.965 54.840 0.173 0.000 0.827 189 L CB 2.078 44.223 42.059 0.143 0.000 1.317 189 L HN 0.776 nan 8.230 nan 0.000 0.407 190 E N 5.929 126.292 120.200 0.271 0.000 2.675 190 E HA 0.320 4.670 4.350 -0.000 0.000 0.236 190 E C -2.584 174.137 176.600 0.200 0.000 1.059 190 E CA -1.739 54.834 56.400 0.288 0.000 0.775 190 E CB 1.170 31.087 29.700 0.361 0.000 1.356 190 E HN 0.381 nan 8.360 nan 0.000 0.403 191 P HA 0.049 nan 4.420 nan 0.000 0.271 191 P C -0.499 176.811 177.300 0.016 0.000 1.220 191 P CA 0.014 63.167 63.100 0.090 0.000 0.768 191 P CB 1.100 32.771 31.700 -0.049 0.000 0.848 192 T N 0.893 115.445 114.554 -0.003 0.000 2.956 192 T HA 0.689 5.039 4.350 -0.000 0.000 0.312 192 T C -0.402 174.380 174.700 0.136 0.000 1.151 192 T CA -0.311 61.782 62.100 -0.011 0.000 1.024 192 T CB 1.808 70.590 68.868 -0.143 0.000 1.140 192 T HN 0.672 nan 8.240 nan 0.000 0.473 193 G N 0.392 109.257 108.800 0.108 0.000 3.353 193 G HA2 0.429 4.388 3.960 -0.000 0.000 0.682 193 G HA3 0.429 4.388 3.960 -0.000 0.000 0.682 193 G C 0.660 175.568 174.900 0.013 0.000 1.192 193 G CA 0.067 45.244 45.100 0.129 0.000 1.111 193 G HN 1.834 nan 8.290 nan 0.000 0.493 194 G N 0.404 109.230 108.800 0.043 0.000 2.160 194 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.251 194 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.251 194 G C 0.569 175.483 174.900 0.024 0.000 1.008 194 G CA 0.561 45.676 45.100 0.026 0.000 0.724 194 G HN 1.561 nan 8.290 nan 0.000 0.514 195 I N 1.513 122.099 120.570 0.026 0.000 2.441 195 I HA 0.470 4.640 4.170 -0.000 0.000 0.287 195 I C 0.406 176.569 176.117 0.077 0.000 1.049 195 I CA -0.186 61.148 61.300 0.057 0.000 1.381 195 I CB 0.916 38.962 38.000 0.077 0.000 1.409 195 I HN 0.394 nan 8.210 nan 0.000 0.523 196 D N 4.168 124.624 120.400 0.093 0.000 2.744 196 D HA 0.264 4.904 4.640 -0.000 0.000 0.304 196 D C 0.057 176.404 176.300 0.078 0.000 1.179 196 D CA -0.852 53.187 54.000 0.065 0.000 1.024 196 D CB 0.810 41.637 40.800 0.046 0.000 1.453 196 D HN 0.217 nan 8.370 nan 0.000 0.529 197 K N -0.625 119.792 120.400 0.028 0.000 2.283 197 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 197 K C 1.195 177.834 176.600 0.066 0.000 1.048 197 K CA 1.058 57.353 56.287 0.014 0.000 0.948 197 K CB 0.092 32.578 32.500 -0.024 0.000 0.742 197 K HN 0.442 nan 8.250 nan 0.000 0.458 198 E N 0.614 120.853 120.200 0.065 0.000 2.250 198 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 198 E C 1.048 177.697 176.600 0.081 0.000 0.986 198 E CA 0.829 57.267 56.400 0.063 0.000 0.849 198 E CB 0.195 29.920 29.700 0.043 0.000 0.797 198 E HN 0.388 nan 8.360 nan 0.000 0.482 199 N N -0.628 118.132 118.700 0.100 0.000 2.184 199 N HA -0.048 4.692 4.740 -0.000 0.000 0.206 199 N C 1.130 176.713 175.510 0.121 0.000 1.151 199 N CA -0.210 52.894 53.050 0.090 0.000 0.878 199 N CB -0.440 38.080 38.487 0.055 0.000 1.014 199 N HN 0.019 nan 8.380 nan 0.000 0.512 200 F N 1.781 121.738 119.950 0.011 0.000 2.069 200 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 200 F C 2.297 178.115 175.800 0.029 0.000 1.113 200 F CA 1.811 59.818 58.000 0.012 0.000 1.214 200 F CB -0.077 38.926 39.000 0.005 0.000 0.978 200 F HN 0.155 nan 8.300 nan 0.000 0.474 201 E N -0.626 119.684 120.200 0.183 0.000 2.058 201 E HA -0.227 4.122 4.350 -0.000 0.000 0.194 201 E C 2.048 178.645 176.600 -0.006 0.000 0.997 201 E CA 2.044 58.486 56.400 0.069 0.000 0.801 201 E CB -0.271 29.506 29.700 0.128 0.000 0.746 201 E HN 0.428 nan 8.360 nan 0.000 0.450 202 T N 1.057 115.627 114.554 0.028 0.000 2.684 202 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 202 T C 1.885 176.606 174.700 0.035 0.000 1.036 202 T CA 1.458 63.580 62.100 0.037 0.000 1.148 202 T CB -0.199 68.700 68.868 0.053 0.000 0.863 202 T HN 0.194 nan 8.240 nan 0.000 0.436 203 I N 0.629 121.196 120.570 -0.005 0.000 2.252 203 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 203 I C 2.402 178.536 176.117 0.028 0.000 1.102 203 I CA 0.878 62.202 61.300 0.039 0.000 1.385 203 I CB -0.277 37.655 38.000 -0.114 0.000 1.064 203 I HN 0.100 nan 8.210 nan 0.000 0.414 204 V N 0.623 120.419 119.914 -0.197 0.000 2.453 204 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 204 V C 2.576 178.599 176.094 -0.119 0.000 1.048 204 V CA 1.571 63.744 62.300 -0.212 0.000 1.049 204 V CB -0.767 30.805 31.823 -0.419 0.000 0.672 204 V HN 0.400 nan 8.190 nan 0.000 0.457 205 R N 0.111 120.566 120.500 -0.075 0.000 2.091 205 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 205 R C 2.280 178.530 176.300 -0.082 0.000 1.136 205 R CA 1.804 57.872 56.100 -0.054 0.000 0.959 205 R CB -0.340 29.977 30.300 0.029 0.000 0.856 205 R HN 0.455 nan 8.270 nan 0.000 0.437 206 I N 0.710 121.263 120.570 -0.027 0.000 2.163 206 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 206 I C 2.568 178.584 176.117 -0.170 0.000 1.085 206 I CA 1.541 62.797 61.300 -0.074 0.000 1.347 206 I CB -0.374 37.612 38.000 -0.023 0.000 1.044 206 I HN 0.304 nan 8.210 nan 0.000 0.408 207 A N 0.646 123.382 122.820 -0.140 0.000 1.898 207 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 207 A C 2.276 179.740 177.584 -0.199 0.000 1.181 207 A CA 1.284 53.228 52.037 -0.154 0.000 0.620 207 A CB -0.747 18.231 19.000 -0.038 0.000 0.819 207 A HN 0.376 nan 8.150 nan 0.000 0.442 208 L N -0.667 120.380 121.223 -0.294 0.000 2.056 208 L HA -0.135 4.204 4.340 -0.000 0.000 0.207 208 L C 2.544 179.089 176.870 -0.542 0.000 1.078 208 L CA 1.155 55.665 54.840 -0.549 0.000 0.749 208 L CB -0.539 40.928 42.059 -0.986 0.000 0.901 208 L HN 0.324 nan 8.230 nan 0.000 0.433 209 E N 0.379 120.366 120.200 -0.354 0.000 2.204 209 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 209 E C 2.184 178.732 176.600 -0.085 0.000 0.989 209 E CA 1.195 57.528 56.400 -0.112 0.000 0.824 209 E CB -0.062 29.631 29.700 -0.011 0.000 0.756 209 E HN 0.452 nan 8.360 nan 0.000 0.477 210 A N 1.182 123.925 122.820 -0.128 0.000 2.168 210 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 210 A C 0.916 178.448 177.584 -0.088 0.000 1.152 210 A CA 0.836 52.808 52.037 -0.108 0.000 0.716 210 A CB -0.287 18.624 19.000 -0.149 0.000 0.794 210 A HN 0.280 nan 8.150 nan 0.000 0.465 211 N N -1.804 116.835 118.700 -0.101 0.000 2.815 211 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 211 N C -0.510 174.964 175.510 -0.060 0.000 1.114 211 N CA 0.803 53.811 53.050 -0.070 0.000 0.717 211 N CB -2.149 36.320 38.487 -0.030 0.000 1.074 211 N HN 0.161 nan 8.380 nan 0.000 0.555 212 V N 1.019 120.888 119.914 -0.075 0.000 2.540 212 V HA -0.027 4.093 4.120 -0.000 0.000 0.297 212 V C 1.764 177.836 176.094 -0.036 0.000 1.024 212 V CA 0.610 62.885 62.300 -0.042 0.000 1.105 212 V CB 1.349 33.152 31.823 -0.033 0.000 0.938 212 V HN 0.347 nan 8.190 nan 0.000 0.482 213 E N 3.545 123.731 120.200 -0.023 0.000 2.072 213 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 213 E C 0.603 177.166 176.600 -0.062 0.000 0.982 213 E CA 1.357 57.732 56.400 -0.041 0.000 0.803 213 E CB 0.242 29.917 29.700 -0.042 0.000 0.755 213 E HN 0.798 nan 8.360 nan 0.000 0.453 214 Q N 0.027 119.801 119.800 -0.043 0.000 2.310 214 Q HA 0.494 4.834 4.340 -0.000 0.000 0.270 214 Q C -1.517 174.580 176.000 0.162 0.000 1.025 214 Q CA -0.749 55.021 55.803 -0.055 0.000 0.772 214 Q CB 2.830 31.386 28.738 -0.305 0.000 1.253 214 Q HN -0.072 nan 8.270 nan 0.000 0.450 215 V N 3.815 123.889 119.914 0.267 0.000 2.588 215 V HA 0.530 4.649 4.120 -0.000 0.000 0.304 215 V C -0.387 175.879 176.094 0.287 0.000 1.042 215 V CA -0.624 61.824 62.300 0.247 0.000 0.877 215 V CB 1.976 33.878 31.823 0.132 0.000 0.996 215 V HN 0.691 nan 8.190 nan 0.000 0.425 216 I N 6.501 127.224 120.570 0.254 0.000 2.502 216 I HA 0.329 4.499 4.170 -0.000 0.000 0.276 216 I C -2.513 173.730 176.117 0.209 0.000 1.057 216 I CA -1.741 59.644 61.300 0.142 0.000 1.163 216 I CB 2.097 40.156 38.000 0.099 0.000 1.288 216 I HN 0.398 nan 8.210 nan 0.000 0.479 217 P HA 0.178 nan 4.420 nan 0.000 0.280 217 P C -0.992 176.415 177.300 0.179 0.000 1.244 217 P CA -0.031 63.176 63.100 0.179 0.000 0.784 217 P CB 0.671 32.441 31.700 0.118 0.000 0.913 218 H N 0.759 119.800 119.070 -0.049 0.000 2.476 218 H HA 0.448 5.003 4.556 -0.000 0.000 0.328 218 H C -0.347 174.796 175.328 -0.309 0.000 1.073 218 H CA -0.631 55.291 56.048 -0.210 0.000 1.229 218 H CB 1.138 30.641 29.762 -0.431 0.000 1.432 218 H HN 0.018 nan 8.280 nan 0.000 0.477 219 V N 5.526 125.375 119.914 -0.108 0.000 2.409 219 V HA 0.183 4.303 4.120 -0.000 0.000 0.290 219 V C -0.695 175.483 176.094 0.140 0.000 1.017 219 V CA -0.636 61.646 62.300 -0.031 0.000 0.841 219 V CB 0.339 32.171 31.823 0.016 0.000 1.003 219 V HN 0.674 nan 8.190 nan 0.000 0.426 220 Y N 2.631 122.977 120.300 0.078 0.000 2.776 220 Y HA 0.119 4.669 4.550 -0.000 0.000 0.151 220 Y C 2.509 178.434 175.900 0.041 0.000 0.896 220 Y CA 0.374 58.509 58.100 0.058 0.000 1.592 220 Y CB -0.962 37.544 38.460 0.077 0.000 1.111 220 Y HN 0.575 nan 8.280 nan 0.000 0.408 221 S N 0.166 116.015 115.700 0.247 0.000 2.423 221 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 221 S C 1.873 176.527 174.600 0.090 0.000 1.014 221 S CA 1.226 59.506 58.200 0.133 0.000 0.965 221 S CB -1.040 62.230 63.200 0.117 0.000 0.785 221 S HN 0.479 nan 8.310 nan 0.000 0.495 222 S N 2.491 118.244 115.700 0.088 0.000 2.469 222 S HA 0.011 4.481 4.470 -0.000 0.000 0.238 222 S C 1.540 176.160 174.600 0.034 0.000 0.998 222 S CA 0.770 59.002 58.200 0.053 0.000 0.957 222 S CB -1.010 62.218 63.200 0.048 0.000 0.764 222 S HN 0.928 nan 8.310 nan 0.000 0.514 223 I N -2.385 118.209 120.570 0.040 0.000 3.936 223 I HA 0.554 4.723 4.170 -0.000 0.000 0.330 223 I C -0.395 175.736 176.117 0.023 0.000 1.509 223 I CA -0.661 60.649 61.300 0.016 0.000 1.126 223 I CB 0.132 38.128 38.000 -0.007 0.000 1.115 223 I HN 0.051 nan 8.210 nan 0.000 0.424 224 I N 2.009 122.599 120.570 0.035 0.000 2.377 224 I HA 0.249 4.419 4.170 -0.000 0.000 0.293 224 I C -0.448 175.681 176.117 0.020 0.000 0.987 224 I CA -0.498 60.819 61.300 0.029 0.000 1.185 224 I CB 1.490 39.511 38.000 0.036 0.000 1.341 224 I HN 0.068 nan 8.210 nan 0.000 0.455 225 D N 5.887 126.295 120.400 0.013 0.000 2.339 225 D HA 0.024 4.664 4.640 -0.000 0.000 0.256 225 D C 1.227 177.532 176.300 0.009 0.000 1.214 225 D CA -0.129 53.877 54.000 0.009 0.000 0.877 225 D CB 0.999 41.802 40.800 0.006 0.000 1.111 225 D HN 0.541 nan 8.370 nan 0.000 0.478 226 K N 3.018 123.423 120.400 0.009 0.000 2.147 226 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 226 K C 1.136 177.738 176.600 0.004 0.000 1.049 226 K CA 0.995 57.286 56.287 0.008 0.000 0.936 226 K CB 0.028 32.533 32.500 0.009 0.000 0.722 226 K HN 0.439 nan 8.250 nan 0.000 0.446 227 E N 0.709 120.911 120.200 0.003 0.000 2.072 227 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 227 E C 1.933 178.533 176.600 -0.000 0.000 0.982 227 E CA 1.866 58.267 56.400 0.001 0.000 0.803 227 E CB 0.066 29.767 29.700 0.001 0.000 0.755 227 E HN 0.664 nan 8.360 nan 0.000 0.453 228 T N -3.932 110.622 114.554 0.001 0.000 3.037 228 T HA 0.260 4.610 4.350 -0.000 0.000 0.252 228 T C 1.623 176.323 174.700 0.001 0.000 1.073 228 T CA 0.540 62.640 62.100 0.000 0.000 1.091 228 T CB 0.794 69.663 68.868 0.002 0.000 0.935 228 T HN 0.272 nan 8.240 nan 0.000 0.488 229 G N 1.752 110.553 108.800 0.002 0.000 2.179 229 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 229 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 229 G C -0.068 174.837 174.900 0.008 0.000 0.977 229 G CA -0.072 45.030 45.100 0.002 0.000 0.641 229 G HN 0.617 nan 8.290 nan 0.000 0.533 230 N N 1.181 119.887 118.700 0.011 0.000 2.529 230 N HA 0.439 5.179 4.740 -0.000 0.000 0.278 230 N C 0.350 175.871 175.510 0.018 0.000 1.146 230 N CA 0.299 53.359 53.050 0.017 0.000 0.980 230 N CB 0.853 39.349 38.487 0.014 0.000 1.124 230 N HN 0.159 nan 8.380 nan 0.000 0.458 231 T N 2.150 116.718 114.554 0.023 0.000 2.870 231 T HA 0.067 4.417 4.350 -0.000 0.000 0.300 231 T C 0.531 175.239 174.700 0.013 0.000 0.989 231 T CA -0.022 62.091 62.100 0.022 0.000 1.139 231 T CB 0.299 69.185 68.868 0.030 0.000 0.920 231 T HN 0.137 nan 8.240 nan 0.000 0.537 232 K N 2.967 123.369 120.400 0.004 0.000 2.349 232 K HA 0.173 4.493 4.320 -0.000 0.000 0.289 232 K C 1.134 177.727 176.600 -0.012 0.000 1.064 232 K CA -0.442 55.843 56.287 -0.004 0.000 0.947 232 K CB 0.822 33.317 32.500 -0.008 0.000 1.007 232 K HN 0.308 nan 8.250 nan 0.000 0.478 233 V N 2.918 122.827 119.914 -0.009 0.000 2.407 233 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 233 V C 2.132 178.211 176.094 -0.026 0.000 1.055 233 V CA 2.126 64.419 62.300 -0.013 0.000 1.049 233 V CB -0.654 31.165 31.823 -0.006 0.000 0.662 233 V HN 0.817 nan 8.190 nan 0.000 0.455 234 E N 2.173 122.357 120.200 -0.025 0.000 2.153 234 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 234 E C 1.945 178.516 176.600 -0.048 0.000 0.988 234 E CA 1.729 58.110 56.400 -0.032 0.000 0.811 234 E CB -0.757 28.928 29.700 -0.025 0.000 0.746 234 E HN 0.461 nan 8.360 nan 0.000 0.466 235 A N 1.092 123.882 122.820 -0.050 0.000 1.930 235 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 235 A C 2.489 180.007 177.584 -0.109 0.000 1.175 235 A CA 1.397 53.389 52.037 -0.075 0.000 0.627 235 A CB -0.741 18.221 19.000 -0.062 0.000 0.815 235 A HN 0.186 nan 8.150 nan 0.000 0.443 236 V N 0.189 120.052 119.914 -0.085 0.000 2.343 236 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 236 V C 2.624 178.656 176.094 -0.104 0.000 1.051 236 V CA 2.227 64.469 62.300 -0.097 0.000 1.036 236 V CB -0.843 30.945 31.823 -0.059 0.000 0.654 236 V HN 0.523 nan 8.190 nan 0.000 0.451 237 R N -0.188 120.265 120.500 -0.079 0.000 2.081 237 R HA -0.212 4.128 4.340 -0.000 0.000 0.235 237 R C 2.398 178.645 176.300 -0.088 0.000 1.131 237 R CA 1.774 57.830 56.100 -0.073 0.000 0.960 237 R CB -0.345 29.923 30.300 -0.053 0.000 0.856 237 R HN 0.654 nan 8.270 nan 0.000 0.436 238 E N 1.113 121.255 120.200 -0.096 0.000 2.077 238 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 238 E C 1.997 178.505 176.600 -0.154 0.000 0.989 238 E CA 1.010 57.349 56.400 -0.102 0.000 0.800 238 E CB -0.000 29.643 29.700 -0.094 0.000 0.746 238 E HN 0.270 nan 8.360 nan 0.000 0.452 239 L N 0.414 121.487 121.223 -0.251 0.000 2.046 239 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 239 L C 2.693 179.436 176.870 -0.212 0.000 1.077 239 L CA 0.551 55.129 54.840 -0.436 0.000 0.747 239 L CB -0.446 41.226 42.059 -0.646 0.000 0.896 239 L HN 0.270 nan 8.230 nan 0.000 0.432 240 L N 0.292 121.428 121.223 -0.146 0.000 2.083 240 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 240 L C 2.640 179.439 176.870 -0.119 0.000 1.083 240 L CA 1.934 56.709 54.840 -0.109 0.000 0.752 240 L CB -0.649 41.355 42.059 -0.092 0.000 0.899 240 L HN 0.154 nan 8.230 nan 0.000 0.433 241 A N -1.236 121.528 122.820 -0.093 0.000 1.933 241 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 241 A C 2.245 179.809 177.584 -0.032 0.000 1.175 241 A CA 1.978 53.972 52.037 -0.072 0.000 0.628 241 A CB -1.058 17.912 19.000 -0.051 0.000 0.814 241 A HN 0.309 nan 8.150 nan 0.000 0.444 242 V N -0.411 119.514 119.914 0.018 0.000 2.358 242 V HA -0.221 3.898 4.120 -0.000 0.000 0.246 242 V C 2.566 178.742 176.094 0.135 0.000 1.047 242 V CA 1.879 64.249 62.300 0.118 0.000 1.035 242 V CB -0.819 31.159 31.823 0.259 0.000 0.658 242 V HN 0.372 nan 8.190 nan 0.000 0.452 243 V N -0.058 119.938 119.914 0.137 0.000 2.287 243 V HA -0.315 3.804 4.120 -0.000 0.000 0.248 243 V C 2.471 178.529 176.094 -0.060 0.000 1.053 243 V CA 2.204 64.547 62.300 0.072 0.000 1.027 243 V CB -0.737 31.103 31.823 0.029 0.000 0.646 243 V HN 0.541 nan 8.190 nan 0.000 0.447 244 K N -0.047 120.204 120.400 -0.248 0.000 2.057 244 K HA -0.221 4.098 4.320 -0.000 0.000 0.207 244 K C 2.282 178.870 176.600 -0.019 0.000 1.049 244 K CA 1.576 57.674 56.287 -0.315 0.000 0.931 244 K CB -0.226 32.021 32.500 -0.423 0.000 0.714 244 K HN 0.381 nan 8.250 nan 0.000 0.440 245 K N 1.358 121.757 120.400 -0.002 0.000 2.057 245 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 245 K C 2.077 178.728 176.600 0.084 0.000 1.049 245 K CA 1.061 57.371 56.287 0.039 0.000 0.931 245 K CB -0.013 32.508 32.500 0.036 0.000 0.714 245 K HN 0.032 nan 8.250 nan 0.000 0.440 246 L N 0.199 121.495 121.223 0.122 0.000 2.007 246 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 246 L C 2.375 179.432 176.870 0.312 0.000 1.073 246 L CA 0.834 55.802 54.840 0.214 0.000 0.744 246 L CB -0.373 41.799 42.059 0.189 0.000 0.898 246 L HN 0.028 nan 8.230 nan 0.000 0.435 247 V N -0.164 119.911 119.914 0.269 0.000 2.490 247 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 247 V C 1.899 178.156 176.094 0.272 0.000 1.061 247 V CA 1.697 64.190 62.300 0.321 0.000 1.064 247 V CB -0.611 31.419 31.823 0.346 0.000 0.670 247 V HN 0.441 nan 8.190 nan 0.000 0.461 248 D N -0.237 120.294 120.400 0.219 0.000 2.309 248 D HA -0.159 4.481 4.640 -0.000 0.000 0.212 248 D C 2.228 178.543 176.300 0.025 0.000 0.968 248 D CA 0.911 54.987 54.000 0.126 0.000 0.882 248 D CB -0.135 40.732 40.800 0.112 0.000 0.918 248 D HN 0.574 nan 8.370 nan 0.000 0.503 249 Q N -1.114 118.663 119.800 -0.039 0.000 2.389 249 Q HA -0.038 4.302 4.340 -0.000 0.000 0.204 249 Q C 0.773 176.485 176.000 -0.480 0.000 0.944 249 Q CA 0.623 56.244 55.803 -0.303 0.000 0.908 249 Q CB 0.229 28.676 28.738 -0.485 0.000 1.002 249 Q HN 0.459 nan 8.270 nan 0.000 0.493 250 Y N -1.258 119.053 120.300 0.019 0.000 2.453 250 Y HA 0.507 5.057 4.550 -0.000 0.000 0.247 250 Y C 0.485 176.383 175.900 -0.002 0.000 1.124 250 Y CA -0.245 57.860 58.100 0.008 0.000 1.243 250 Y CB 1.141 39.607 38.460 0.010 0.000 1.213 250 Y HN -0.011 nan 8.280 nan 0.000 0.523 251 A N 0.000 122.881 122.820 0.102 0.000 2.254 251 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 251 A CA 0.000 52.061 52.037 0.040 0.000 0.836 251 A CB 0.000 19.016 19.000 0.026 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486