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_B DATA FIRST_RESID 2 DATA SEQUENCE TNIQKRFYKG RVALNVLANN IENAKDIFEA AEGYVVVGVL SKDYPTVEEA DATA SEQUENCE VTAXKAYGKE IDDAVSIGLG AGDNRQAAVV 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 0.000 174.725 174.700 0.042 0.000 1.109 2 T CA 0.000 62.121 62.100 0.034 0.000 1.349 2 T CB 0.000 68.893 68.868 0.042 0.000 0.612 3 N N 1.938 120.673 118.700 0.059 0.000 2.492 3 N HA 0.152 4.892 4.740 -0.001 0.000 0.262 3 N C 1.322 176.885 175.510 0.088 0.000 1.202 3 N CA -0.086 53.014 53.050 0.083 0.000 0.926 3 N CB 0.721 39.264 38.487 0.093 0.000 1.078 3 N HN 0.772 nan 8.380 nan 0.000 0.454 4 I N 2.626 123.249 120.570 0.090 0.000 2.502 4 I HA -0.298 3.872 4.170 -0.001 0.000 0.258 4 I C 1.633 177.838 176.117 0.147 0.000 1.172 4 I CA 1.152 62.474 61.300 0.037 0.000 1.430 4 I CB 0.202 38.160 38.000 -0.070 0.000 1.086 4 I HN 0.563 nan 8.210 nan 0.000 0.440 5 Q N 0.633 120.563 119.800 0.217 0.000 2.291 5 Q HA -0.180 4.159 4.340 -0.001 0.000 0.206 5 Q C 1.824 177.989 176.000 0.275 0.000 0.976 5 Q CA 0.948 56.926 55.803 0.291 0.000 0.875 5 Q CB -0.238 28.596 28.738 0.161 0.000 0.927 5 Q HN 0.484 nan 8.270 nan 0.000 0.450 6 K N 0.387 120.892 120.400 0.175 0.000 2.442 6 K HA -0.026 4.294 4.320 -0.001 0.000 0.198 6 K C 1.471 178.161 176.600 0.150 0.000 1.042 6 K CA 0.421 56.795 56.287 0.144 0.000 0.958 6 K CB 0.198 32.753 32.500 0.093 0.000 0.766 6 K HN 0.131 nan 8.250 nan 0.000 0.474 7 R N -0.174 120.396 120.500 0.117 0.000 2.334 7 R HA 0.159 4.498 4.340 -0.001 0.000 0.216 7 R C 0.112 176.446 176.300 0.057 0.000 0.905 7 R CA -0.016 56.089 56.100 0.010 0.000 1.064 7 R CB 0.019 30.204 30.300 -0.191 0.000 1.046 7 R HN 0.045 nan 8.270 nan 0.000 0.508 8 F N 0.750 120.795 119.950 0.158 0.000 2.405 8 F HA 0.158 4.685 4.527 0.000 0.000 0.355 8 F C 0.509 176.330 175.800 0.036 0.000 1.121 8 F CA -1.376 56.674 58.000 0.083 0.000 1.112 8 F CB 0.492 39.490 39.000 -0.004 0.000 1.126 8 F HN -0.070 nan 8.300 nan 0.000 0.481 9 Y N 5.195 125.381 120.300 -0.191 0.000 2.569 9 Y HA 0.056 4.606 4.550 0.000 0.000 0.332 9 Y C 0.919 176.700 175.900 -0.199 0.000 1.120 9 Y CA -0.620 57.092 58.100 -0.646 0.000 1.416 9 Y CB 0.113 38.105 38.460 -0.780 0.000 1.210 9 Y HN 0.714 nan 8.280 nan 0.000 0.528 10 K N 4.384 124.325 120.400 -0.766 0.000 2.960 10 K HA -0.270 4.049 4.320 -0.001 0.000 0.259 10 K C 0.947 177.435 176.600 -0.187 0.000 1.025 10 K CA 0.825 56.822 56.287 -0.483 0.000 0.756 10 K CB -1.768 30.366 32.500 -0.610 0.000 1.221 10 K HN 1.282 nan 8.250 nan 0.000 0.483 11 G N -0.487 108.276 108.800 -0.062 0.000 2.162 11 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.260 11 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.260 11 G C 0.799 175.650 174.900 -0.082 0.000 0.976 11 G CA 0.673 45.747 45.100 -0.044 0.000 0.655 11 G HN 0.289 nan 8.290 nan 0.000 0.533 12 R N -1.134 119.395 120.500 0.049 0.000 2.194 12 R HA 0.419 4.758 4.340 -0.001 0.000 0.194 12 R C 0.541 177.010 176.300 0.282 0.000 0.985 12 R CA 1.073 57.221 56.100 0.080 0.000 1.104 12 R CB 0.362 30.697 30.300 0.059 0.000 1.092 12 R HN 0.513 nan 8.270 nan 0.000 0.555 13 V N 1.002 121.133 119.914 0.361 0.000 2.686 13 V HA 0.693 4.813 4.120 -0.001 0.000 0.306 13 V C -0.941 175.233 176.094 0.133 0.000 1.065 13 V CA -1.223 61.253 62.300 0.293 0.000 0.894 13 V CB 1.861 33.783 31.823 0.166 0.000 1.004 13 V HN 0.264 nan 8.190 nan 0.000 0.424 14 A N 5.013 127.749 122.820 -0.141 0.000 2.355 14 A HA 0.899 5.219 4.320 -0.001 0.000 0.317 14 A C -0.775 176.692 177.584 -0.194 0.000 1.094 14 A CA -0.617 51.206 52.037 -0.356 0.000 0.764 14 A CB 1.061 19.459 19.000 -1.002 0.000 1.230 14 A HN 0.812 nan 8.150 nan 0.000 0.448 15 L N 1.975 123.131 121.223 -0.112 0.000 2.417 15 L HA 0.311 4.650 4.340 -0.001 0.000 0.268 15 L C 0.331 177.085 176.870 -0.193 0.000 1.158 15 L CA -0.513 54.281 54.840 -0.077 0.000 0.819 15 L CB 0.601 42.639 42.059 -0.036 0.000 1.112 15 L HN 0.746 nan 8.230 nan 0.000 0.458 16 N N 2.052 120.618 118.700 -0.223 0.000 2.448 16 N HA 0.512 5.252 4.740 -0.001 0.000 0.279 16 N C -1.284 174.153 175.510 -0.122 0.000 1.025 16 N CA -0.312 52.538 53.050 -0.333 0.000 0.898 16 N CB 1.855 39.844 38.487 -0.829 0.000 1.303 16 N HN 0.408 nan 8.380 nan 0.000 0.495 17 V N 1.036 120.935 119.914 -0.026 0.000 3.102 17 V HA 0.664 4.784 4.120 -0.001 0.000 0.312 17 V C -0.327 175.805 176.094 0.062 0.000 1.135 17 V CA -0.978 61.378 62.300 0.092 0.000 1.022 17 V CB 1.763 33.610 31.823 0.041 0.000 1.056 17 V HN 0.367 nan 8.190 nan 0.000 0.436 18 L N 2.005 123.269 121.223 0.068 0.000 2.421 18 L HA 0.861 5.201 4.340 -0.001 0.000 0.263 18 L C 0.474 177.344 176.870 0.001 0.000 1.122 18 L CA -0.253 54.568 54.840 -0.033 0.000 0.804 18 L CB 1.447 43.445 42.059 -0.102 0.000 1.150 18 L HN 1.025 nan 8.230 nan 0.000 0.457 19 A N 0.898 123.715 122.820 -0.005 0.000 2.374 19 A HA 0.384 4.704 4.320 -0.001 0.000 0.317 19 A C 0.160 177.794 177.584 0.083 0.000 1.094 19 A CA -0.586 51.491 52.037 0.066 0.000 0.765 19 A CB 1.338 20.429 19.000 0.151 0.000 1.268 19 A HN 0.731 nan 8.150 nan 0.000 0.438 20 N N 0.561 119.314 118.700 0.089 0.000 2.376 20 N HA 0.003 4.743 4.740 -0.001 0.000 0.177 20 N C 0.057 175.639 175.510 0.121 0.000 1.024 20 N CA 1.510 54.605 53.050 0.075 0.000 0.893 20 N CB -0.094 38.417 38.487 0.042 0.000 0.980 20 N HN 0.882 nan 8.380 nan 0.000 0.439 21 N N -2.359 116.431 118.700 0.151 0.000 3.179 21 N HA 0.194 4.934 4.740 -0.001 0.000 0.250 21 N C 0.062 175.560 175.510 -0.020 0.000 1.507 21 N CA -0.646 52.454 53.050 0.084 0.000 0.883 21 N CB 0.342 38.830 38.487 0.002 0.000 1.435 21 N HN -0.179 nan 8.380 nan 0.000 0.532 22 I N -0.762 119.611 120.570 -0.327 0.000 2.315 22 I HA -0.150 4.019 4.170 -0.001 0.000 0.248 22 I C 2.122 178.150 176.117 -0.149 0.000 1.117 22 I CA 1.426 62.457 61.300 -0.448 0.000 1.404 22 I CB -0.183 37.488 38.000 -0.548 0.000 1.071 22 I HN 0.719 nan 8.210 nan 0.000 0.419 23 E N 1.555 121.697 120.200 -0.097 0.000 2.077 23 E HA -0.277 4.073 4.350 -0.001 0.000 0.193 23 E C 1.843 178.442 176.600 -0.001 0.000 0.989 23 E CA 1.692 58.067 56.400 -0.042 0.000 0.800 23 E CB -0.238 29.441 29.700 -0.035 0.000 0.746 23 E HN 0.309 nan 8.360 nan 0.000 0.452 24 N N -0.113 118.597 118.700 0.017 0.000 2.120 24 N HA -0.121 4.618 4.740 -0.001 0.000 0.188 24 N C 1.559 177.112 175.510 0.072 0.000 1.024 24 N CA 1.792 54.868 53.050 0.044 0.000 0.852 24 N CB -0.521 37.998 38.487 0.053 0.000 1.003 24 N HN 0.247 nan 8.380 nan 0.000 0.424 25 A N 0.627 123.511 122.820 0.107 0.000 1.908 25 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 25 A C 2.128 179.777 177.584 0.109 0.000 1.181 25 A CA 1.579 53.702 52.037 0.143 0.000 0.627 25 A CB -0.493 18.670 19.000 0.272 0.000 0.818 25 A HN 0.399 nan 8.150 nan 0.000 0.445 26 K N -0.459 119.978 120.400 0.061 0.000 2.057 26 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 26 K C 1.548 178.213 176.600 0.110 0.000 1.049 26 K CA 1.433 57.762 56.287 0.070 0.000 0.931 26 K CB -0.258 32.254 32.500 0.019 0.000 0.714 26 K HN 0.392 nan 8.250 nan 0.000 0.440 27 D N 0.980 121.422 120.400 0.069 0.000 2.117 27 D HA -0.122 4.518 4.640 -0.001 0.000 0.197 27 D C 1.903 178.240 176.300 0.061 0.000 0.987 27 D CA 1.020 55.052 54.000 0.053 0.000 0.829 27 D CB -0.167 40.651 40.800 0.030 0.000 0.961 27 D HN 0.163 nan 8.370 nan 0.000 0.460 28 I N 0.045 120.662 120.570 0.079 0.000 2.179 28 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 28 I C 2.203 178.378 176.117 0.096 0.000 1.088 28 I CA 0.680 62.022 61.300 0.071 0.000 1.357 28 I CB -0.169 37.878 38.000 0.078 0.000 1.051 28 I HN -0.106 nan 8.210 nan 0.000 0.409 29 F N 1.568 121.506 119.950 -0.019 0.000 2.171 29 F HA -0.242 4.284 4.527 -0.001 0.000 0.300 29 F C 2.515 178.287 175.800 -0.046 0.000 1.090 29 F CA 1.956 59.935 58.000 -0.036 0.000 1.293 29 F CB -0.230 38.754 39.000 -0.027 0.000 1.013 29 F HN 0.077 nan 8.300 nan 0.000 0.486 30 E N 0.026 120.261 120.200 0.058 0.000 2.051 30 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 30 E C 2.301 178.851 176.600 -0.083 0.000 0.991 30 E CA 1.065 57.443 56.400 -0.038 0.000 0.799 30 E CB -0.354 29.360 29.700 0.024 0.000 0.748 30 E HN 0.400 nan 8.360 nan 0.000 0.449 31 A N 0.857 123.650 122.820 -0.044 0.000 1.972 31 A HA -0.065 4.254 4.320 -0.001 0.000 0.219 31 A C 2.183 179.725 177.584 -0.070 0.000 1.169 31 A CA 1.687 53.696 52.037 -0.047 0.000 0.635 31 A CB -0.459 18.523 19.000 -0.029 0.000 0.810 31 A HN 0.375 nan 8.150 nan 0.000 0.446 32 A N -1.303 121.457 122.820 -0.100 0.000 2.275 32 A HA 0.353 4.673 4.320 -0.001 0.000 0.212 32 A C 0.604 178.105 177.584 -0.137 0.000 1.201 32 A CA 0.684 52.666 52.037 -0.093 0.000 0.843 32 A CB -0.436 18.514 19.000 -0.083 0.000 0.873 32 A HN 0.553 nan 8.150 nan 0.000 0.492 33 E N -2.339 117.717 120.200 -0.241 0.000 2.586 33 E HA -0.271 4.078 4.350 -0.001 0.000 0.259 33 E C 0.914 177.069 176.600 -0.742 0.000 1.107 33 E CA 0.481 56.672 56.400 -0.350 0.000 0.754 33 E CB -2.065 27.560 29.700 -0.124 0.000 1.335 33 E HN 1.517 nan 8.360 nan 0.000 0.411 34 G N -0.688 107.541 108.800 -0.952 0.000 2.184 34 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.264 34 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.264 34 G C 0.017 174.509 174.900 -0.680 0.000 0.975 34 G CA 0.531 44.861 45.100 -1.284 0.000 0.642 34 G HN 0.335 nan 8.290 nan 0.000 0.536 35 Y N -0.003 120.139 120.300 -0.264 0.000 2.903 35 Y HA 0.621 5.171 4.550 -0.001 0.000 0.387 35 Y C 0.717 176.514 175.900 -0.171 0.000 1.189 35 Y CA -0.229 57.779 58.100 -0.153 0.000 1.856 35 Y CB 0.316 38.744 38.460 -0.055 0.000 1.917 35 Y HN 0.307 nan 8.280 nan 0.000 0.448 36 V N 0.752 120.629 119.914 -0.062 0.000 3.077 36 V HA 0.698 4.818 4.120 -0.001 0.000 0.299 36 V C -1.420 174.648 176.094 -0.043 0.000 1.276 36 V CA -1.021 61.239 62.300 -0.067 0.000 0.993 36 V CB 2.401 34.212 31.823 -0.019 0.000 1.076 36 V HN 0.023 nan 8.190 nan 0.000 0.434 37 V N 3.583 123.413 119.914 -0.140 0.000 2.628 37 V HA 0.880 4.999 4.120 -0.001 0.000 0.306 37 V C -0.685 175.345 176.094 -0.106 0.000 1.045 37 V CA -0.651 61.574 62.300 -0.124 0.000 0.905 37 V CB 1.592 33.269 31.823 -0.243 0.000 0.997 37 V HN 0.679 nan 8.190 nan 0.000 0.436 38 V N 3.695 123.580 119.914 -0.048 0.000 2.370 38 V HA 0.698 4.817 4.120 -0.001 0.000 0.283 38 V C 1.060 177.100 176.094 -0.091 0.000 1.023 38 V CA 0.142 62.416 62.300 -0.043 0.000 0.857 38 V CB 1.366 33.195 31.823 0.010 0.000 0.985 38 V HN 1.230 nan 8.190 nan 0.000 0.443 39 G N 3.758 112.500 108.800 -0.096 0.000 2.380 39 G HA2 0.484 4.444 3.960 -0.001 0.000 0.262 39 G HA3 0.484 4.444 3.960 -0.001 0.000 0.262 39 G C -0.695 174.093 174.900 -0.188 0.000 1.243 39 G CA -0.118 44.913 45.100 -0.115 0.000 0.865 39 G HN 0.575 nan 8.290 nan 0.000 0.513 40 V N 4.012 123.815 119.914 -0.185 0.000 2.483 40 V HA 0.322 4.442 4.120 -0.001 0.000 0.297 40 V C 0.072 176.136 176.094 -0.050 0.000 1.027 40 V CA -0.644 61.527 62.300 -0.215 0.000 0.855 40 V CB 1.556 33.137 31.823 -0.402 0.000 0.995 40 V HN 0.618 nan 8.190 nan 0.000 0.424 41 L N 3.916 125.138 121.223 -0.001 0.000 2.276 41 L HA 0.308 4.648 4.340 -0.001 0.000 0.286 41 L C 1.766 178.716 176.870 0.134 0.000 1.061 41 L CA -0.167 54.683 54.840 0.018 0.000 0.807 41 L CB 1.726 43.753 42.059 -0.053 0.000 1.177 41 L HN 0.873 nan 8.230 nan 0.000 0.429 42 S N 1.798 117.569 115.700 0.118 0.000 2.402 42 S HA -0.243 4.226 4.470 -0.001 0.000 0.233 42 S C 1.666 176.358 174.600 0.153 0.000 1.030 42 S CA 1.155 59.457 58.200 0.170 0.000 1.003 42 S CB -0.206 63.054 63.200 0.100 0.000 0.813 42 S HN 0.711 nan 8.310 nan 0.000 0.477 43 K N 0.827 121.260 120.400 0.055 0.000 2.442 43 K HA -0.053 4.267 4.320 -0.001 0.000 0.198 43 K C 0.540 177.103 176.600 -0.061 0.000 1.042 43 K CA 1.087 57.378 56.287 0.006 0.000 0.958 43 K CB -0.163 32.330 32.500 -0.011 0.000 0.766 43 K HN 0.333 nan 8.250 nan 0.000 0.474 44 D N -0.392 119.920 120.400 -0.146 0.000 2.349 44 D HA -0.027 4.612 4.640 -0.001 0.000 0.224 44 D C -0.647 175.210 176.300 -0.740 0.000 1.029 44 D CA 0.673 54.413 54.000 -0.433 0.000 0.879 44 D CB 0.135 40.612 40.800 -0.538 0.000 0.906 44 D HN 0.125 nan 8.370 nan 0.000 0.528 45 Y N -0.505 119.792 120.300 -0.005 0.000 2.425 45 Y HA 0.287 4.837 4.550 0.000 0.000 0.344 45 Y C -1.577 174.322 175.900 -0.001 0.000 0.969 45 Y CA -2.007 56.092 58.100 -0.003 0.000 1.052 45 Y CB 1.917 40.375 38.460 -0.004 0.000 1.215 45 Y HN -0.246 nan 8.280 nan 0.000 0.451 46 P HA 0.035 nan 4.420 nan 0.000 0.240 46 P C -0.079 177.262 177.300 0.068 0.000 1.190 46 P CA 0.586 63.725 63.100 0.066 0.000 0.781 46 P CB 0.658 32.382 31.700 0.040 0.000 0.931 47 T N -4.738 109.868 114.554 0.087 0.000 2.896 47 T HA 0.350 4.699 4.350 -0.001 0.000 0.297 47 T C 0.956 175.687 174.700 0.051 0.000 1.108 47 T CA -0.655 61.477 62.100 0.053 0.000 1.004 47 T CB 1.717 70.601 68.868 0.027 0.000 1.159 47 T HN -0.306 nan 8.240 nan 0.000 0.499 48 V N 1.358 121.292 119.914 0.034 0.000 2.332 48 V HA -0.136 3.983 4.120 -0.001 0.000 0.248 48 V C 2.621 178.694 176.094 -0.035 0.000 1.055 48 V CA 2.212 64.528 62.300 0.026 0.000 1.038 48 V CB -0.983 30.876 31.823 0.059 0.000 0.651 48 V HN 0.927 nan 8.190 nan 0.000 0.450 49 E N 0.104 120.267 120.200 -0.062 0.000 2.051 49 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 49 E C 2.225 178.763 176.600 -0.104 0.000 0.991 49 E CA 1.436 57.770 56.400 -0.109 0.000 0.799 49 E CB -0.279 29.363 29.700 -0.097 0.000 0.748 49 E HN 0.652 nan 8.360 nan 0.000 0.449 50 E N 0.039 120.202 120.200 -0.061 0.000 2.106 50 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 50 E C 2.030 178.467 176.600 -0.271 0.000 0.984 50 E CA 0.835 57.197 56.400 -0.064 0.000 0.806 50 E CB -0.131 29.614 29.700 0.075 0.000 0.750 50 E HN 0.270 nan 8.360 nan 0.000 0.458 51 A N 0.939 123.577 122.820 -0.303 0.000 1.902 51 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 51 A C 2.496 179.808 177.584 -0.453 0.000 1.181 51 A CA 1.145 52.809 52.037 -0.621 0.000 0.623 51 A CB -0.667 18.211 19.000 -0.202 0.000 0.818 51 A HN 0.108 nan 8.150 nan 0.000 0.443 52 V N -0.233 119.535 119.914 -0.243 0.000 2.295 52 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 52 V C 2.768 178.693 176.094 -0.282 0.000 1.049 52 V CA 2.539 64.718 62.300 -0.202 0.000 1.024 52 V CB -1.309 30.465 31.823 -0.081 0.000 0.648 52 V HN 0.613 nan 8.190 nan 0.000 0.447 53 T N 0.183 114.598 114.554 -0.231 0.000 2.684 53 T HA -0.056 4.293 4.350 -0.001 0.000 0.267 53 T C 1.115 175.682 174.700 -0.221 0.000 1.036 53 T CA 1.170 63.153 62.100 -0.194 0.000 1.148 53 T CB -0.345 68.443 68.868 -0.134 0.000 0.863 53 T HN 0.621 nan 8.240 nan 0.000 0.436 57 A N 0.836 123.568 122.820 -0.146 0.000 1.902 57 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 57 A C 1.739 179.269 177.584 -0.089 0.000 1.181 57 A CA 1.427 53.400 52.037 -0.108 0.000 0.623 57 A CB -0.674 18.253 19.000 -0.122 0.000 0.818 57 A HN 0.311 nan 8.150 nan 0.000 0.443 58 Y N 0.082 120.302 120.300 -0.133 0.000 2.145 58 Y HA -0.121 4.428 4.550 -0.001 0.000 0.286 58 Y C 2.823 178.661 175.900 -0.103 0.000 1.145 58 Y CA 1.383 59.422 58.100 -0.101 0.000 1.148 58 Y CB -0.822 37.590 38.460 -0.080 0.000 0.981 58 Y HN 0.338 nan 8.280 nan 0.000 0.507 59 G N -0.390 108.461 108.800 0.085 0.000 2.450 59 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.220 59 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.220 59 G C 1.625 176.525 174.900 -0.001 0.000 1.130 59 G CA 0.928 46.072 45.100 0.072 0.000 0.760 59 G HN 0.311 nan 8.290 nan 0.000 0.557 60 K N 0.022 120.411 120.400 -0.019 0.000 2.152 60 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 60 K C 2.138 178.698 176.600 -0.068 0.000 1.048 60 K CA 1.253 57.517 56.287 -0.038 0.000 0.933 60 K CB 0.071 32.544 32.500 -0.046 0.000 0.721 60 K HN 0.207 nan 8.250 nan 0.000 0.447 61 E N 0.002 120.147 120.200 -0.093 0.000 2.415 61 E HA 0.026 4.375 4.350 -0.001 0.000 0.197 61 E C 1.133 177.611 176.600 -0.203 0.000 1.007 61 E CA 0.518 56.848 56.400 -0.117 0.000 0.890 61 E CB 0.516 30.148 29.700 -0.113 0.000 0.891 61 E HN 0.475 nan 8.360 nan 0.000 0.496 62 I N -2.138 118.250 120.570 -0.304 0.000 3.241 62 I HA 0.349 4.518 4.170 -0.001 0.000 0.333 62 I C -0.466 175.218 176.117 -0.722 0.000 1.534 62 I CA -0.381 60.470 61.300 -0.747 0.000 0.979 62 I CB 0.395 37.948 38.000 -0.745 0.000 1.497 62 I HN -0.280 nan 8.210 nan 0.000 0.530 63 D N 2.594 122.788 120.400 -0.342 0.000 2.751 63 D HA -0.272 4.368 4.640 -0.001 0.000 0.233 63 D C 0.271 176.515 176.300 -0.093 0.000 1.149 63 D CA 1.613 55.520 54.000 -0.156 0.000 0.682 63 D CB -0.874 39.886 40.800 -0.066 0.000 1.068 63 D HN 0.779 nan 8.370 nan 0.000 0.429 64 D N -2.477 117.883 120.400 -0.067 0.000 2.882 64 D HA -0.235 4.405 4.640 -0.001 0.000 0.229 64 D C 0.357 176.661 176.300 0.007 0.000 1.167 64 D CA 1.166 55.182 54.000 0.026 0.000 0.759 64 D CB -1.366 39.470 40.800 0.060 0.000 1.088 64 D HN 0.615 nan 8.370 nan 0.000 0.425 65 A N 0.448 123.230 122.820 -0.064 0.000 3.033 65 A HA 0.368 4.687 4.320 -0.001 0.000 0.250 65 A C 0.601 178.183 177.584 -0.003 0.000 1.633 65 A CA -0.168 51.859 52.037 -0.017 0.000 1.290 65 A CB 0.240 19.266 19.000 0.043 0.000 1.048 65 A HN 0.093 nan 8.150 nan 0.000 0.648 66 V N 0.712 120.650 119.914 0.041 0.000 2.439 66 V HA 0.360 4.479 4.120 -0.001 0.000 0.282 66 V C 0.654 176.793 176.094 0.076 0.000 1.039 66 V CA -0.246 62.090 62.300 0.060 0.000 0.913 66 V CB 1.615 33.542 31.823 0.173 0.000 0.983 66 V HN 0.509 nan 8.190 nan 0.000 0.460 67 S N 6.085 121.813 115.700 0.047 0.000 2.422 67 S HA 0.551 5.020 4.470 -0.001 0.000 0.308 67 S C -0.393 174.282 174.600 0.125 0.000 1.097 67 S CA -0.661 57.627 58.200 0.146 0.000 1.099 67 S CB 0.115 63.350 63.200 0.059 0.000 0.976 67 S HN 0.522 nan 8.310 nan 0.000 0.471 68 I N 4.957 125.619 120.570 0.154 0.000 2.379 68 I HA 0.318 4.488 4.170 -0.001 0.000 0.290 68 I C 1.170 177.347 176.117 0.101 0.000 1.063 68 I CA -0.274 61.091 61.300 0.109 0.000 1.351 68 I CB 0.642 38.707 38.000 0.109 0.000 1.410 68 I HN 0.676 nan 8.210 nan 0.000 0.505 69 G N 5.515 114.351 108.800 0.059 0.000 2.389 69 G HA2 0.529 4.489 3.960 -0.001 0.000 0.328 69 G HA3 0.529 4.489 3.960 -0.001 0.000 0.328 69 G C 0.561 175.477 174.900 0.028 0.000 1.133 69 G CA -0.596 44.526 45.100 0.038 0.000 0.891 69 G HN 0.613 nan 8.290 nan 0.000 0.485 70 L N 1.395 122.628 121.223 0.016 0.000 2.049 70 L HA 0.297 4.637 4.340 -0.001 0.000 0.203 70 L C 1.517 178.380 176.870 -0.012 0.000 1.074 70 L CA 1.263 56.108 54.840 0.009 0.000 0.749 70 L CB -0.303 41.757 42.059 0.002 0.000 0.907 70 L HN 0.839 nan 8.230 nan 0.000 0.439 71 G N -1.073 107.699 108.800 -0.048 0.000 2.491 71 G HA2 0.291 4.251 3.960 -0.001 0.000 0.508 71 G HA3 0.291 4.251 3.960 -0.001 0.000 0.508 71 G C 0.288 175.153 174.900 -0.058 0.000 1.143 71 G CA -0.467 44.593 45.100 -0.068 0.000 1.277 71 G HN 0.655 nan 8.290 nan 0.000 0.599 72 A N 0.545 123.310 122.820 -0.092 0.000 2.783 72 A HA 0.358 4.678 4.320 -0.001 0.000 0.292 72 A C 2.669 180.177 177.584 -0.127 0.000 1.495 72 A CA 1.963 53.976 52.037 -0.040 0.000 0.787 72 A CB -1.324 17.727 19.000 0.085 0.000 1.017 72 A HN 3.045 nan 8.150 nan 0.000 0.516 73 G N -1.157 107.504 108.800 -0.231 0.000 2.155 73 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.257 73 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.257 73 G C -0.035 174.864 174.900 -0.001 0.000 0.983 73 G CA 1.077 46.059 45.100 -0.196 0.000 0.676 73 G HN 1.807 nan 8.290 nan 0.000 0.528 74 D N 0.809 121.217 120.400 0.013 0.000 2.389 74 D HA 0.163 4.803 4.640 -0.001 0.000 0.263 74 D C 1.696 178.021 176.300 0.041 0.000 1.255 74 D CA 0.205 54.230 54.000 0.042 0.000 0.914 74 D CB 0.084 40.901 40.800 0.029 0.000 1.116 74 D HN 0.421 nan 8.370 nan 0.000 0.502 75 N N 3.788 122.521 118.700 0.054 0.000 2.459 75 N HA -0.146 4.594 4.740 -0.001 0.000 0.181 75 N C 1.146 176.683 175.510 0.045 0.000 1.046 75 N CA 0.744 53.827 53.050 0.054 0.000 0.904 75 N CB -0.135 38.391 38.487 0.065 0.000 0.964 75 N HN 0.338 nan 8.380 nan 0.000 0.444 76 R N -0.484 120.040 120.500 0.040 0.000 2.237 76 R HA 0.103 4.443 4.340 -0.001 0.000 0.219 76 R C 1.040 177.360 176.300 0.034 0.000 1.080 76 R CA 0.728 56.848 56.100 0.035 0.000 0.995 76 R CB -0.010 30.308 30.300 0.031 0.000 0.875 76 R HN 0.330 nan 8.270 nan 0.000 0.462 77 Q N -0.431 119.390 119.800 0.034 0.000 2.360 77 Q HA 0.183 4.523 4.340 -0.001 0.000 0.202 77 Q C 1.687 177.709 176.000 0.037 0.000 0.915 77 Q CA 0.432 56.256 55.803 0.035 0.000 0.943 77 Q CB 0.768 29.525 28.738 0.032 0.000 1.064 77 Q HN 0.284 nan 8.270 nan 0.000 0.511 78 A N 1.187 124.028 122.820 0.036 0.000 1.883 78 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 78 A C 2.255 179.857 177.584 0.031 0.000 1.186 78 A CA 1.871 53.929 52.037 0.035 0.000 0.624 78 A CB -0.493 18.531 19.000 0.039 0.000 0.822 78 A HN 0.348 nan 8.150 nan 0.000 0.444 79 A N -0.720 122.118 122.820 0.031 0.000 1.969 79 A HA 0.078 4.398 4.320 -0.001 0.000 0.218 79 A C 2.197 179.802 177.584 0.034 0.000 1.169 79 A CA 1.602 53.656 52.037 0.029 0.000 0.635 79 A CB -0.763 18.254 19.000 0.028 0.000 0.810 79 A HN 0.369 nan 8.150 nan 0.000 0.445 80 V N -0.458 119.481 119.914 0.040 0.000 2.295 80 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 80 V C 2.553 178.679 176.094 0.054 0.000 1.049 80 V CA 2.003 64.333 62.300 0.051 0.000 1.024 80 V CB -0.830 31.026 31.823 0.054 0.000 0.648 80 V HN 0.362 nan 8.190 nan 0.000 0.447 81 V N 0.371 120.314 119.914 0.047 0.000 2.343 81 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 81 V C 2.718 178.831 176.094 0.033 0.000 1.051 81 V CA 1.995 64.322 62.300 0.046 0.000 1.036 81 V CB -1.128 30.719 31.823 0.041 0.000 0.654 81 V HN 0.561 nan 8.190 nan 0.000 0.451 82 A N -0.527 122.306 122.820 0.022 0.000 1.933 82 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 82 A C 2.205 179.790 177.584 0.001 0.000 1.175 82 A CA 1.649 53.688 52.037 0.004 0.000 0.628 82 A CB -0.367 18.634 19.000 0.000 0.000 0.814 82 A HN 0.525 nan 8.150 nan 0.000 0.444 83 E N -0.061 120.154 120.200 0.024 0.000 2.072 83 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 83 E C 1.959 178.597 176.600 0.064 0.000 0.985 83 E CA 0.864 57.286 56.400 0.037 0.000 0.801 83 E CB -0.427 29.318 29.700 0.075 0.000 0.750 83 E HN 0.727 nan 8.360 nan 0.000 0.452 84 I N 1.344 121.972 120.570 0.097 0.000 2.264 84 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 84 I C 2.346 178.519 176.117 0.094 0.000 1.111 84 I CA 1.092 62.480 61.300 0.148 0.000 1.382 84 I CB -0.297 37.775 38.000 0.120 0.000 1.060 84 I HN -0.009 nan 8.210 nan 0.000 0.418 85 A N 0.518 123.348 122.820 0.018 0.000 2.070 85 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 85 A C 2.211 179.734 177.584 -0.102 0.000 1.159 85 A CA 1.370 53.389 52.037 -0.030 0.000 0.656 85 A CB -0.435 18.543 19.000 -0.037 0.000 0.800 85 A HN 0.373 nan 8.150 nan 0.000 0.453 86 K N -1.188 119.079 120.400 -0.222 0.000 2.283 86 K HA -0.103 4.217 4.320 -0.001 0.000 0.202 86 K C 1.210 177.530 176.600 -0.466 0.000 1.048 86 K CA 1.337 57.373 56.287 -0.417 0.000 0.948 86 K CB -0.119 31.982 32.500 -0.664 0.000 0.742 86 K HN 0.681 nan 8.250 nan 0.000 0.458 87 H N -2.816 116.282 119.070 0.047 0.000 3.017 87 H HA 0.096 4.652 4.556 -0.001 0.000 0.255 87 H C -0.508 174.907 175.328 0.145 0.000 0.990 87 H CA 0.161 56.252 56.048 0.072 0.000 1.205 87 H CB 0.645 30.443 29.762 0.060 0.000 1.460 87 H HN 0.010 nan 8.280 nan 0.000 0.478 88 Y N 2.966 123.310 120.300 0.075 0.000 2.307 88 Y HA 0.281 4.831 4.550 -0.000 0.000 0.323 88 Y C -2.349 173.564 175.900 0.020 0.000 1.100 88 Y CA -2.338 55.786 58.100 0.041 0.000 1.140 88 Y CB 2.004 40.482 38.460 0.030 0.000 1.159 88 Y HN -0.177 nan 8.280 nan 0.000 0.436 89 P HA 0.155 nan 4.420 nan 0.000 0.230 89 P C 0.850 177.847 177.300 -0.506 0.000 1.168 89 P CA 1.557 64.431 63.100 -0.376 0.000 0.793 89 P CB 0.576 32.132 31.700 -0.241 0.000 0.851 90 G N 0.443 108.569 108.800 -1.122 0.000 2.578 90 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.275 90 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.275 90 G C 0.866 175.634 174.900 -0.219 0.000 1.271 90 G CA 0.394 45.139 45.100 -0.592 0.000 0.941 90 G HN 0.237 nan 8.290 nan 0.000 0.564 91 S N -0.572 115.102 115.700 -0.042 0.000 2.506 91 S HA 0.237 4.707 4.470 -0.001 0.000 0.219 91 S C 0.393 175.064 174.600 0.118 0.000 1.031 91 S CA 0.925 59.140 58.200 0.025 0.000 0.911 91 S CB 0.188 63.402 63.200 0.023 0.000 0.812 91 S HN 0.912 nan 8.310 nan 0.000 0.497 92 H N 0.040 119.120 119.070 0.018 0.000 3.029 92 H HA 0.494 5.050 4.556 -0.000 0.000 0.358 92 H C -2.032 173.363 175.328 0.112 0.000 1.129 92 H CA -0.526 55.575 56.048 0.089 0.000 1.230 92 H CB 0.917 30.664 29.762 -0.024 0.000 1.827 92 H HN 0.078 nan 8.280 nan 0.000 0.530 93 I N 4.357 124.791 120.570 -0.227 0.000 2.478 93 I HA 0.173 4.343 4.170 -0.001 0.000 0.287 93 I C -0.239 175.804 176.117 -0.123 0.000 1.042 93 I CA -0.836 60.416 61.300 -0.080 0.000 1.067 93 I CB 1.788 39.768 38.000 -0.034 0.000 1.233 93 I HN 0.408 nan 8.210 nan 0.000 0.431 94 N N 5.690 124.417 118.700 0.045 0.000 2.488 94 N HA 0.308 5.047 4.740 -0.001 0.000 0.274 94 N C -0.602 174.937 175.510 0.048 0.000 1.111 94 N CA -0.190 52.918 53.050 0.096 0.000 0.974 94 N CB 1.761 40.348 38.487 0.167 0.000 1.089 94 N HN 0.478 nan 8.380 nan 0.000 0.465 95 Q N 0.832 120.657 119.800 0.041 0.000 2.462 95 Q HA 0.338 4.677 4.340 -0.001 0.000 0.285 95 Q C -1.138 174.897 176.000 0.058 0.000 1.035 95 Q CA -0.853 54.971 55.803 0.034 0.000 0.799 95 Q CB 1.766 30.507 28.738 0.006 0.000 1.452 95 Q HN 0.385 nan 8.270 nan 0.000 0.404 96 V N 1.172 121.126 119.914 0.067 0.000 2.881 96 V HA 0.356 4.475 4.120 -0.001 0.000 0.303 96 V C 1.158 177.336 176.094 0.140 0.000 1.070 96 V CA -0.133 62.236 62.300 0.115 0.000 1.074 96 V CB 0.590 32.479 31.823 0.109 0.000 1.012 96 V HN 0.924 nan 8.190 nan 0.000 0.482 97 F N 4.186 124.165 119.950 0.048 0.000 2.063 97 F HA -0.050 4.477 4.527 -0.001 0.000 0.298 97 F C -0.327 175.490 175.800 0.029 0.000 1.109 97 F CA 2.735 60.761 58.000 0.043 0.000 1.212 97 F CB -0.965 38.065 39.000 0.050 0.000 0.973 97 F HN 0.550 nan 8.300 nan 0.000 0.480 98 P HA -0.009 nan 4.420 nan 0.000 0.237 98 P C 0.869 178.154 177.300 -0.025 0.000 1.178 98 P CA 1.116 64.255 63.100 0.065 0.000 0.766 98 P CB 0.162 31.960 31.700 0.162 0.000 0.876 99 S N -0.989 114.700 115.700 -0.019 0.000 2.540 99 S HA 0.073 4.543 4.470 -0.001 0.000 0.218 99 S C 1.728 176.293 174.600 -0.059 0.000 0.977 99 S CA -0.172 58.013 58.200 -0.025 0.000 0.918 99 S CB -0.379 62.824 63.200 0.006 0.000 0.806 99 S HN -0.062 nan 8.310 nan 0.000 0.496 100 V N 1.732 121.579 119.914 -0.112 0.000 2.343 100 V HA -0.136 3.984 4.120 -0.001 0.000 0.247 100 V C 2.612 178.639 176.094 -0.110 0.000 1.051 100 V CA 2.194 64.422 62.300 -0.121 0.000 1.036 100 V CB -1.226 30.488 31.823 -0.182 0.000 0.654 100 V HN 0.574 nan 8.190 nan 0.000 0.451 101 G N -0.506 108.220 108.800 -0.124 0.000 2.418 101 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 101 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 101 G C 1.774 176.634 174.900 -0.067 0.000 1.158 101 G CA 1.001 46.043 45.100 -0.096 0.000 0.771 101 G HN 0.600 nan 8.290 nan 0.000 0.545 102 A N 0.317 123.103 122.820 -0.056 0.000 1.902 102 A HA -0.017 4.303 4.320 -0.001 0.000 0.217 102 A C 2.534 180.093 177.584 -0.042 0.000 1.181 102 A CA 2.463 54.476 52.037 -0.040 0.000 0.623 102 A CB -0.911 18.073 19.000 -0.027 0.000 0.818 102 A HN 0.300 nan 8.150 nan 0.000 0.443 103 T N -0.627 113.900 114.554 -0.044 0.000 2.737 103 T HA -0.131 4.219 4.350 -0.001 0.000 0.265 103 T C 2.117 176.787 174.700 -0.049 0.000 1.038 103 T CA 1.680 63.755 62.100 -0.042 0.000 1.144 103 T CB -0.224 68.621 68.868 -0.038 0.000 0.866 103 T HN 0.521 nan 8.240 nan 0.000 0.434 104 R N 1.952 122.418 120.500 -0.056 0.000 2.073 104 R HA 0.069 4.409 4.340 -0.001 0.000 0.234 104 R C 2.381 178.652 176.300 -0.049 0.000 1.134 104 R CA 1.857 57.924 56.100 -0.055 0.000 0.952 104 R CB -1.070 29.193 30.300 -0.062 0.000 0.850 104 R HN 0.327 nan 8.270 nan 0.000 0.433 105 A N 0.635 123.426 122.820 -0.048 0.000 1.902 105 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 105 A C 1.858 179.414 177.584 -0.046 0.000 1.181 105 A CA 1.857 53.869 52.037 -0.043 0.000 0.623 105 A CB -0.698 18.279 19.000 -0.039 0.000 0.818 105 A HN 0.475 nan 8.150 nan 0.000 0.443 106 N N 0.032 118.701 118.700 -0.052 0.000 2.309 106 N HA -0.036 4.704 4.740 -0.001 0.000 0.182 106 N C 1.468 176.932 175.510 -0.077 0.000 1.018 106 N CA 0.795 53.805 53.050 -0.067 0.000 0.876 106 N CB -0.503 37.942 38.487 -0.070 0.000 0.972 106 N HN 0.519 nan 8.380 nan 0.000 0.434 107 L N 0.046 121.231 121.223 -0.063 0.000 2.187 107 L HA -0.120 4.220 4.340 -0.001 0.000 0.213 107 L C 1.731 178.569 176.870 -0.053 0.000 1.100 107 L CA 0.837 55.641 54.840 -0.060 0.000 0.765 107 L CB -0.906 41.123 42.059 -0.049 0.000 0.904 107 L HN 0.262 nan 8.230 nan 0.000 0.437 108 G N 0.385 109.157 108.800 -0.047 0.000 2.596 108 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.304 108 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.304 108 G C 0.624 175.507 174.900 -0.028 0.000 1.189 108 G CA 0.577 45.655 45.100 -0.037 0.000 0.986 108 G HN 0.415 nan 8.290 nan 0.000 0.548 109 E N 1.356 121.543 120.200 -0.022 0.000 2.482 109 E HA 0.086 4.435 4.350 -0.001 0.000 0.196 109 E C 0.971 177.563 176.600 -0.014 0.000 1.047 109 E CA 0.517 56.908 56.400 -0.015 0.000 0.869 109 E CB 0.043 29.738 29.700 -0.009 0.000 0.836 109 E HN 0.431 nan 8.360 nan 0.000 0.520 110 K N 1.246 121.633 120.400 -0.022 0.000 2.098 110 K HA 0.192 4.512 4.320 -0.001 0.000 0.257 110 K C -0.477 176.110 176.600 -0.021 0.000 0.999 110 K CA -0.476 55.796 56.287 -0.024 0.000 0.924 110 K CB 0.892 33.368 32.500 -0.039 0.000 1.028 110 K HN -0.154 nan 8.250 nan 0.000 0.466 111 D N -0.191 120.201 120.400 -0.013 0.000 2.269 111 D HA 0.451 5.091 4.640 -0.001 0.000 0.244 111 D C -1.046 175.257 176.300 0.005 0.000 0.992 111 D CA -0.109 53.893 54.000 0.003 0.000 0.894 111 D CB 1.691 42.505 40.800 0.024 0.000 1.248 111 D HN 0.337 nan 8.370 nan 0.000 0.468 112 S N 1.180 116.899 115.700 0.032 0.000 2.661 112 S HA 0.450 4.920 4.470 -0.001 0.000 0.268 112 S C -2.135 172.556 174.600 0.151 0.000 1.162 112 S CA -0.867 57.376 58.200 0.072 0.000 0.817 112 S CB 0.524 63.729 63.200 0.008 0.000 1.141 112 S HN 0.480 nan 8.310 nan 0.000 0.477 113 W N 3.481 124.760 121.300 -0.034 0.000 2.475 113 W HA 0.660 5.320 4.660 -0.000 0.000 0.317 113 W C -2.090 174.347 176.519 -0.135 0.000 1.046 113 W CA -0.951 56.371 57.345 -0.038 0.000 1.215 113 W CB 0.501 29.988 29.460 0.046 0.000 1.335 113 W HN 0.537 nan 8.180 nan 0.000 0.471 114 I N 7.199 127.677 120.570 -0.153 0.000 2.389 114 I HA 0.143 4.312 4.170 -0.001 0.000 0.288 114 I C 0.228 176.213 176.117 -0.219 0.000 0.999 114 I CA -0.754 60.459 61.300 -0.145 0.000 1.129 114 I CB 1.464 39.397 38.000 -0.112 0.000 1.288 114 I HN 0.400 nan 8.210 nan 0.000 0.444 115 N N 3.959 122.603 118.700 -0.093 0.000 2.434 115 N HA 0.382 5.122 4.740 -0.001 0.000 0.266 115 N C -0.695 174.835 175.510 0.033 0.000 1.223 115 N CA -0.582 52.472 53.050 0.007 0.000 0.972 115 N CB 1.585 40.184 38.487 0.188 0.000 1.207 115 N HN 0.430 nan 8.380 nan 0.000 0.525 116 S N 0.304 116.065 115.700 0.102 0.000 2.756 116 S HA 0.322 4.792 4.470 -0.001 0.000 0.303 116 S C -0.853 173.876 174.600 0.215 0.000 1.135 116 S CA -0.908 57.380 58.200 0.147 0.000 1.066 116 S CB -0.236 63.067 63.200 0.172 0.000 1.008 116 S HN 0.580 nan 8.310 nan 0.000 0.482 117 L N 6.956 128.296 121.223 0.195 0.000 2.500 117 L HA 0.511 4.851 4.340 -0.001 0.000 0.272 117 L C -0.418 176.593 176.870 0.234 0.000 1.149 117 L CA 0.017 54.976 54.840 0.199 0.000 0.897 117 L CB 0.356 42.506 42.059 0.151 0.000 1.178 117 L HN 0.583 nan 8.230 nan 0.000 0.473 118 V N 1.130 121.184 119.914 0.232 0.000 2.876 118 V HA 0.734 4.854 4.120 -0.001 0.000 0.312 118 V C -0.327 175.867 176.094 0.166 0.000 1.085 118 V CA -0.540 61.870 62.300 0.183 0.000 0.945 118 V CB 2.028 33.964 31.823 0.189 0.000 1.017 118 V HN 0.678 nan 8.190 nan 0.000 0.428 119 S N 3.386 119.127 115.700 0.068 0.000 2.566 119 S HA 0.767 5.236 4.470 -0.001 0.000 0.298 119 S C -2.828 171.709 174.600 -0.105 0.000 1.083 119 S CA -1.231 56.912 58.200 -0.094 0.000 0.978 119 S CB 1.942 65.081 63.200 -0.102 0.000 1.073 119 S HN 0.801 nan 8.310 nan 0.000 0.491 120 P HA 0.144 nan 4.420 nan 0.000 0.269 120 P C 0.559 177.751 177.300 -0.180 0.000 1.215 120 P CA 0.015 62.927 63.100 -0.313 0.000 0.780 120 P CB 0.380 31.497 31.700 -0.972 0.000 0.898 121 T N -2.929 111.604 114.554 -0.035 0.000 3.016 121 T HA 0.334 4.684 4.350 -0.001 0.000 0.271 121 T C 1.286 176.018 174.700 0.053 0.000 0.968 121 T CA 0.428 62.537 62.100 0.015 0.000 0.891 121 T CB -0.396 68.509 68.868 0.062 0.000 1.149 121 T HN 0.594 nan 8.240 nan 0.000 0.524 122 G N 1.991 110.863 108.800 0.119 0.000 2.179 122 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.260 122 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.260 122 G C -0.114 174.849 174.900 0.105 0.000 0.977 122 G CA 0.220 45.407 45.100 0.144 0.000 0.641 122 G HN 0.666 nan 8.290 nan 0.000 0.533 123 K N 0.838 121.304 120.400 0.109 0.000 2.507 123 K HA 0.541 4.860 4.320 -0.001 0.000 0.253 123 K C 0.166 176.889 176.600 0.206 0.000 0.969 123 K CA -0.875 55.472 56.287 0.100 0.000 0.908 123 K CB 2.812 35.306 32.500 -0.009 0.000 1.127 123 K HN 0.055 nan 8.250 nan 0.000 0.437 124 V N 2.199 122.219 119.914 0.178 0.000 2.557 124 V HA 0.037 4.157 4.120 -0.001 0.000 0.301 124 V C 1.433 177.658 176.094 0.219 0.000 1.026 124 V CA 1.580 63.981 62.300 0.167 0.000 1.137 124 V CB 0.307 32.196 31.823 0.110 0.000 0.917 124 V HN 1.179 nan 8.190 nan 0.000 0.484 125 G N 4.038 112.896 108.800 0.097 0.000 2.194 125 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.236 125 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.236 125 G C -0.289 174.402 174.900 -0.348 0.000 0.987 125 G CA -0.049 44.985 45.100 -0.110 0.000 0.635 125 G HN 0.658 nan 8.290 nan 0.000 0.520 126 Y N -0.360 119.945 120.300 0.009 0.000 2.477 126 Y HA 0.608 5.157 4.550 -0.001 0.000 0.347 126 Y C 0.354 176.272 175.900 0.030 0.000 0.981 126 Y CA -0.678 57.426 58.100 0.006 0.000 1.033 126 Y CB 2.479 40.941 38.460 0.002 0.000 1.245 126 Y HN 0.578 nan 8.280 nan 0.000 0.455 127 V N -0.292 119.703 119.914 0.134 0.000 2.864 127 V HA 0.626 4.746 4.120 -0.001 0.000 0.314 127 V C -0.925 175.197 176.094 0.048 0.000 1.073 127 V CA -0.991 61.378 62.300 0.116 0.000 0.956 127 V CB 2.020 33.912 31.823 0.115 0.000 1.023 127 V HN 0.784 nan 8.190 nan 0.000 0.435 128 N N 2.498 121.211 118.700 0.022 0.000 2.420 128 N HA 0.377 5.116 4.740 -0.001 0.000 0.249 128 N C 0.402 175.850 175.510 -0.103 0.000 1.033 128 N CA -0.478 52.549 53.050 -0.038 0.000 0.944 128 N CB 0.896 39.367 38.487 -0.028 0.000 1.113 128 N HN 0.893 nan 8.380 nan 0.000 0.502 129 I N -0.187 120.238 120.570 -0.242 0.000 3.883 129 I HA 0.297 4.467 4.170 -0.001 0.000 0.326 129 I C -0.008 175.916 176.117 -0.321 0.000 1.283 129 I CA -0.194 60.787 61.300 -0.532 0.000 1.161 129 I CB 0.175 37.436 38.000 -1.232 0.000 1.012 129 I HN 0.163 nan 8.210 nan 0.000 0.421 130 S N 1.988 117.608 115.700 -0.134 0.000 3.983 130 S HA 0.131 4.600 4.470 -0.001 0.000 0.194 130 S C 1.213 175.826 174.600 0.021 0.000 1.464 130 S CA 0.289 58.468 58.200 -0.035 0.000 1.021 130 S CB -0.540 62.644 63.200 -0.027 0.000 1.424 130 S HN 0.656 nan 8.310 nan 0.000 0.473 131 T N -2.002 112.592 114.554 0.066 0.000 3.129 131 T HA 0.338 4.687 4.350 -0.001 0.000 0.267 131 T C 0.901 175.666 174.700 0.108 0.000 1.018 131 T CA -0.338 61.819 62.100 0.094 0.000 0.903 131 T CB 0.435 69.376 68.868 0.122 0.000 1.067 131 T HN 0.362 nan 8.240 nan 0.000 0.549 132 G N 2.039 110.904 108.800 0.107 0.000 2.557 132 G HA2 0.508 4.468 3.960 -0.001 0.000 0.292 132 G HA3 0.508 4.468 3.960 -0.001 0.000 0.292 132 G C -1.685 173.254 174.900 0.066 0.000 1.237 132 G CA -1.644 43.509 45.100 0.088 0.000 0.978 132 G HN -0.038 nan 8.290 nan 0.000 0.498 133 P HA -0.059 nan 4.420 nan 0.000 0.215 133 P C 1.824 179.148 177.300 0.039 0.000 1.157 133 P CA 0.996 64.123 63.100 0.045 0.000 0.863 133 P CB 0.175 31.899 31.700 0.039 0.000 0.787 134 I N -0.423 120.170 120.570 0.039 0.000 2.333 134 I HA -0.169 4.001 4.170 -0.001 0.000 0.246 134 I C 2.466 178.602 176.117 0.033 0.000 1.106 134 I CA 1.589 62.909 61.300 0.033 0.000 1.411 134 I CB -0.830 37.189 38.000 0.032 0.000 1.082 134 I HN 0.005 nan 8.210 nan 0.000 0.420 135 S N 1.621 117.345 115.700 0.041 0.000 2.382 135 S HA -0.138 4.332 4.470 -0.001 0.000 0.228 135 S C 2.189 176.806 174.600 0.028 0.000 1.027 135 S CA 0.932 59.154 58.200 0.036 0.000 0.991 135 S CB -0.640 62.589 63.200 0.050 0.000 0.823 135 S HN 0.396 nan 8.310 nan 0.000 0.469 136 A N 1.382 124.223 122.820 0.035 0.000 2.119 136 A HA 0.524 4.844 4.320 -0.001 0.000 0.217 136 A C 2.252 179.849 177.584 0.023 0.000 1.153 136 A CA 1.129 53.184 52.037 0.029 0.000 0.692 136 A CB -0.944 18.080 19.000 0.041 0.000 0.799 136 A HN 0.818 nan 8.150 nan 0.000 0.458 137 A N -0.251 122.583 122.820 0.023 0.000 2.208 137 A HA 0.445 4.764 4.320 -0.001 0.000 0.209 137 A C 1.425 179.017 177.584 0.014 0.000 1.161 137 A CA 0.616 52.664 52.037 0.018 0.000 0.782 137 A CB -0.790 18.222 19.000 0.020 0.000 0.816 137 A HN 0.644 nan 8.150 nan 0.000 0.477 138 G N -0.825 107.983 108.800 0.013 0.000 2.594 138 G HA2 0.299 4.259 3.960 -0.001 0.000 0.243 138 G HA3 0.299 4.259 3.960 -0.001 0.000 0.243 138 G C 0.458 175.361 174.900 0.005 0.000 1.229 138 G CA -0.181 44.925 45.100 0.009 0.000 0.843 138 G HN 0.458 nan 8.290 nan 0.000 0.578 139 E N -0.151 120.050 120.200 0.003 0.000 2.106 139 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 139 E C 0.966 177.564 176.600 -0.003 0.000 0.984 139 E CA 1.122 57.522 56.400 -0.000 0.000 0.806 139 E CB 0.155 29.855 29.700 -0.000 0.000 0.750 139 E HN 0.802 nan 8.360 nan 0.000 0.458 140 E N 0.480 120.677 120.200 -0.005 0.000 2.299 140 E HA 0.375 4.724 4.350 -0.001 0.000 0.265 140 E C -0.580 176.014 176.600 -0.010 0.000 0.911 140 E CA -0.969 55.426 56.400 -0.009 0.000 0.789 140 E CB 1.613 31.307 29.700 -0.011 0.000 1.246 140 E HN -0.281 nan 8.360 nan 0.000 0.427 141 K N 0.318 120.709 120.400 -0.016 0.000 2.221 141 K HA 0.511 4.830 4.320 -0.001 0.000 0.243 141 K C -0.720 175.864 176.600 -0.027 0.000 0.968 141 K CA -1.043 55.231 56.287 -0.021 0.000 0.846 141 K CB 1.982 34.468 32.500 -0.023 0.000 1.141 141 K HN 0.654 nan 8.250 nan 0.000 0.434 142 A N 3.106 125.902 122.820 -0.040 0.000 2.410 142 A HA 0.326 4.646 4.320 -0.001 0.000 0.292 142 A C -0.122 177.430 177.584 -0.052 0.000 1.232 142 A CA -0.276 51.731 52.037 -0.049 0.000 0.893 142 A CB -0.547 18.410 19.000 -0.072 0.000 1.131 142 A HN 0.447 nan 8.150 nan 0.000 0.530 143 I N 4.994 125.556 120.570 -0.012 0.000 2.354 143 I HA 0.382 4.552 4.170 -0.001 0.000 0.286 143 I C 0.088 176.279 176.117 0.125 0.000 1.007 143 I CA -0.302 61.021 61.300 0.038 0.000 1.167 143 I CB 0.853 38.859 38.000 0.010 0.000 1.320 143 I HN 0.478 nan 8.210 nan 0.000 0.458 144 V N 5.344 125.346 119.914 0.147 0.000 3.040 144 V HA 0.736 4.856 4.120 -0.001 0.000 0.312 144 V C -2.850 173.256 176.094 0.020 0.000 1.115 144 V CA -2.609 59.767 62.300 0.126 0.000 0.998 144 V CB 2.122 33.943 31.823 -0.003 0.000 1.042 144 V HN 0.364 nan 8.190 nan 0.000 0.433 145 P HA 0.364 nan 4.420 nan 0.000 0.268 145 P C 1.008 178.164 177.300 -0.239 0.000 1.205 145 P CA 0.109 62.939 63.100 -0.450 0.000 0.771 145 P CB 0.590 32.074 31.700 -0.360 0.000 0.858 146 I N 2.128 122.551 120.570 -0.244 0.000 2.151 146 I HA -0.330 3.840 4.170 -0.001 0.000 0.243 146 I C 2.031 178.077 176.117 -0.119 0.000 1.080 146 I CA 1.911 63.126 61.300 -0.141 0.000 1.339 146 I CB -0.561 37.351 38.000 -0.145 0.000 1.039 146 I HN 0.425 nan 8.210 nan 0.000 0.409 147 K N 0.062 120.379 120.400 -0.137 0.000 2.211 147 K HA -0.142 4.178 4.320 -0.001 0.000 0.203 147 K C 2.153 178.682 176.600 -0.118 0.000 1.050 147 K CA 1.856 58.066 56.287 -0.128 0.000 0.945 147 K CB -0.386 32.043 32.500 -0.118 0.000 0.732 147 K HN 0.561 nan 8.250 nan 0.000 0.451 148 T N -0.984 113.511 114.554 -0.098 0.000 2.904 148 T HA -0.012 4.338 4.350 -0.001 0.000 0.267 148 T C 2.141 176.823 174.700 -0.031 0.000 1.059 148 T CA 0.902 62.964 62.100 -0.064 0.000 1.137 148 T CB -0.127 68.712 68.868 -0.048 0.000 0.879 148 T HN 0.136 nan 8.240 nan 0.000 0.467 149 A N 1.669 124.472 122.820 -0.029 0.000 1.902 149 A HA 0.130 4.450 4.320 -0.001 0.000 0.217 149 A C 2.386 179.996 177.584 0.043 0.000 1.181 149 A CA 1.371 53.440 52.037 0.053 0.000 0.623 149 A CB -0.860 18.157 19.000 0.027 0.000 0.818 149 A HN 0.591 nan 8.150 nan 0.000 0.443 150 I N -0.146 120.356 120.570 -0.114 0.000 2.163 150 I HA -0.329 3.841 4.170 -0.001 0.000 0.243 150 I C 2.994 178.864 176.117 -0.413 0.000 1.085 150 I CA 1.239 62.297 61.300 -0.403 0.000 1.347 150 I CB -0.389 37.304 38.000 -0.512 0.000 1.044 150 I HN 0.366 nan 8.210 nan 0.000 0.408 151 A N 0.753 123.428 122.820 -0.242 0.000 1.902 151 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 151 A C 2.302 179.817 177.584 -0.115 0.000 1.181 151 A CA 1.464 53.392 52.037 -0.180 0.000 0.623 151 A CB -0.847 18.083 19.000 -0.117 0.000 0.818 151 A HN 0.387 nan 8.150 nan 0.000 0.443 152 L N -0.640 120.563 121.223 -0.033 0.000 2.046 152 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 152 L C 2.530 179.351 176.870 -0.082 0.000 1.077 152 L CA 1.043 55.890 54.840 0.012 0.000 0.747 152 L CB -0.487 41.701 42.059 0.216 0.000 0.896 152 L HN 0.248 nan 8.230 nan 0.000 0.432 153 V N -0.239 119.633 119.914 -0.070 0.000 2.343 153 V HA -0.293 3.826 4.120 -0.001 0.000 0.247 153 V C 2.604 178.639 176.094 -0.099 0.000 1.051 153 V CA 1.735 63.971 62.300 -0.107 0.000 1.036 153 V CB -0.652 31.205 31.823 0.056 0.000 0.654 153 V HN 0.410 nan 8.190 nan 0.000 0.451 154 R N -0.259 120.152 120.500 -0.149 0.000 2.081 154 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 154 R C 1.029 177.277 176.300 -0.087 0.000 1.131 154 R CA 1.051 57.088 56.100 -0.105 0.000 0.960 154 R CB -0.329 29.877 30.300 -0.157 0.000 0.856 154 R HN 0.512 nan 8.270 nan 0.000 0.436 158 G N -0.130 108.621 108.800 -0.082 0.000 2.502 158 G HA2 0.469 4.429 3.960 -0.001 0.000 0.305 158 G HA3 0.469 4.429 3.960 -0.001 0.000 0.305 158 G C 0.339 175.170 174.900 -0.115 0.000 1.190 158 G CA -0.434 44.606 45.100 -0.101 0.000 0.933 158 G HN 0.116 nan 8.290 nan 0.000 0.503 159 N N -1.475 116.975 118.700 -0.417 0.000 2.257 159 N HA 0.193 4.933 4.740 -0.001 0.000 0.200 159 N C 0.201 174.914 175.510 -1.328 0.000 1.163 159 N CA 0.368 52.881 53.050 -0.895 0.000 0.891 159 N CB 0.950 38.420 38.487 -1.695 0.000 1.067 159 N HN 0.595 nan 8.380 nan 0.000 0.497 160 S N -0.751 114.409 115.700 -0.900 0.000 2.615 160 S HA 0.476 4.946 4.470 -0.001 0.000 0.269 160 S C -1.616 172.939 174.600 -0.076 0.000 1.161 160 S CA -1.041 56.685 58.200 -0.789 0.000 0.817 160 S CB 0.967 64.058 63.200 -0.182 0.000 1.131 160 S HN -0.037 nan 8.310 nan 0.000 0.467 161 L N 1.572 122.869 121.223 0.123 0.000 2.275 161 L HA 0.533 4.873 4.340 -0.001 0.000 0.288 161 L C 0.215 177.226 176.870 0.236 0.000 1.046 161 L CA -0.591 54.407 54.840 0.264 0.000 0.805 161 L CB 1.311 43.546 42.059 0.293 0.000 1.193 161 L HN 0.735 nan 8.230 nan 0.000 0.426 162 K N 3.481 124.019 120.400 0.230 0.000 2.263 162 K HA 0.158 4.478 4.320 -0.001 0.000 0.282 162 K C -1.273 175.489 176.600 0.269 0.000 1.089 162 K CA -0.541 55.862 56.287 0.193 0.000 0.907 162 K CB 0.523 33.087 32.500 0.107 0.000 1.148 162 K HN 0.365 nan 8.250 nan 0.000 0.470 163 Y N 6.224 126.598 120.300 0.125 0.000 2.454 163 Y HA 0.330 4.880 4.550 -0.000 0.000 0.345 163 Y C -1.625 174.359 175.900 0.141 0.000 0.970 163 Y CA -0.953 57.225 58.100 0.130 0.000 1.204 163 Y CB 0.214 38.764 38.460 0.149 0.000 1.122 163 Y HN 0.556 nan 8.280 nan 0.000 0.514 164 F N 8.952 128.739 119.950 -0.271 0.000 2.650 164 F HA 0.656 5.182 4.527 -0.001 0.000 0.310 164 F C -2.898 172.752 175.800 -0.250 0.000 1.112 164 F CA -2.159 55.698 58.000 -0.238 0.000 0.986 164 F CB 1.943 40.881 39.000 -0.103 0.000 1.285 164 F HN 0.272 nan 8.300 nan 0.000 0.440 168 G N 1.562 110.334 108.800 -0.047 0.000 2.620 168 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.315 168 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.315 168 G C 0.378 175.247 174.900 -0.050 0.000 1.179 168 G CA 0.491 45.565 45.100 -0.043 0.000 0.971 168 G HN 0.219 nan 8.290 nan 0.000 0.544 169 L N 2.088 123.295 121.223 -0.027 0.000 2.818 169 L HA 0.504 4.844 4.340 -0.001 0.000 0.243 169 L C 2.701 179.561 176.870 -0.016 0.000 1.185 169 L CA 0.681 55.517 54.840 -0.006 0.000 0.988 169 L CB 0.224 42.289 42.059 0.009 0.000 1.292 169 L HN 0.681 nan 8.230 nan 0.000 0.519 170 A N -0.842 121.942 122.820 -0.060 0.000 2.070 170 A HA -0.144 4.176 4.320 -0.001 0.000 0.220 170 A C 1.408 178.795 177.584 -0.329 0.000 1.159 170 A CA 1.184 53.109 52.037 -0.186 0.000 0.656 170 A CB -0.387 18.471 19.000 -0.237 0.000 0.800 170 A HN 0.479 nan 8.150 nan 0.000 0.453 171 H N -1.481 117.601 119.070 0.020 0.000 2.481 171 H HA 0.175 4.731 4.556 -0.001 0.000 0.273 171 H C 1.151 176.570 175.328 0.152 0.000 1.145 171 H CA 0.222 56.317 56.048 0.077 0.000 0.964 171 H CB 0.160 29.967 29.762 0.075 0.000 1.722 171 H HN 0.772 nan 8.280 nan 0.000 0.573 172 E N 1.278 121.584 120.200 0.176 0.000 2.058 172 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 172 E C 1.262 177.988 176.600 0.210 0.000 0.997 172 E CA 1.171 57.697 56.400 0.211 0.000 0.801 172 E CB 0.476 30.252 29.700 0.126 0.000 0.746 172 E HN 0.295 nan 8.360 nan 0.000 0.450 173 E N 0.662 120.948 120.200 0.144 0.000 2.077 173 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 173 E C 1.976 178.650 176.600 0.124 0.000 0.989 173 E CA 1.033 57.498 56.400 0.107 0.000 0.800 173 E CB -0.199 29.548 29.700 0.078 0.000 0.746 173 E HN 0.451 nan 8.360 nan 0.000 0.452 174 E N -0.138 120.179 120.200 0.195 0.000 2.058 174 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 174 E C 2.018 178.721 176.600 0.172 0.000 0.997 174 E CA 1.062 57.589 56.400 0.211 0.000 0.801 174 E CB -0.283 29.612 29.700 0.324 0.000 0.746 174 E HN 0.236 nan 8.360 nan 0.000 0.450 175 Y N 1.805 122.184 120.300 0.132 0.000 2.181 175 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 175 Y C 2.053 177.922 175.900 -0.051 0.000 1.146 175 Y CA 1.494 59.615 58.100 0.035 0.000 1.164 175 Y CB -0.103 38.463 38.460 0.176 0.000 0.982 175 Y HN -0.152 nan 8.280 nan 0.000 0.515 176 R N -0.043 120.375 120.500 -0.136 0.000 2.091 176 R HA -0.189 4.150 4.340 -0.001 0.000 0.238 176 R C 2.502 178.672 176.300 -0.216 0.000 1.136 176 R CA 1.383 57.342 56.100 -0.235 0.000 0.959 176 R CB -0.684 29.565 30.300 -0.085 0.000 0.856 176 R HN 0.441 nan 8.270 nan 0.000 0.437 177 A N 0.566 123.305 122.820 -0.134 0.000 1.930 177 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 177 A C 2.350 179.825 177.584 -0.182 0.000 1.175 177 A CA 1.163 53.125 52.037 -0.124 0.000 0.627 177 A CB -0.374 18.586 19.000 -0.066 0.000 0.815 177 A HN 0.112 nan 8.150 nan 0.000 0.443 178 V N -0.073 119.687 119.914 -0.256 0.000 2.295 178 V HA -0.258 3.862 4.120 -0.001 0.000 0.246 178 V C 3.059 178.987 176.094 -0.277 0.000 1.049 178 V CA 1.962 64.073 62.300 -0.315 0.000 1.024 178 V CB -1.231 30.253 31.823 -0.564 0.000 0.648 178 V HN 0.607 nan 8.190 nan 0.000 0.447 179 A N -0.133 122.457 122.820 -0.383 0.000 1.902 179 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 179 A C 2.331 179.800 177.584 -0.192 0.000 1.181 179 A CA 2.246 54.090 52.037 -0.322 0.000 0.623 179 A CB -0.506 18.205 19.000 -0.480 0.000 0.818 179 A HN 0.548 nan 8.150 nan 0.000 0.443 180 K N -0.277 120.016 120.400 -0.179 0.000 2.063 180 K HA -0.102 4.217 4.320 -0.001 0.000 0.208 180 K C 2.114 178.658 176.600 -0.093 0.000 1.048 180 K CA 1.359 57.574 56.287 -0.119 0.000 0.928 180 K CB -0.350 32.087 32.500 -0.106 0.000 0.713 180 K HN 0.356 nan 8.250 nan 0.000 0.442 181 A N 0.650 123.408 122.820 -0.104 0.000 1.898 181 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 181 A C 2.426 179.981 177.584 -0.048 0.000 1.181 181 A CA 1.611 53.597 52.037 -0.085 0.000 0.620 181 A CB -1.011 17.925 19.000 -0.106 0.000 0.819 181 A HN 0.571 nan 8.150 nan 0.000 0.442 182 C N -1.027 118.254 119.300 -0.031 0.000 2.429 182 C HA 0.036 4.496 4.460 -0.001 0.000 0.277 182 C C 3.330 178.343 174.990 0.038 0.000 1.262 182 C CA 0.801 59.849 59.018 0.049 0.000 1.733 182 C CB -1.346 26.430 27.740 0.061 0.000 2.010 182 C HN 0.702 nan 8.230 nan 0.000 0.483 183 A N 0.547 123.360 122.820 -0.012 0.000 1.883 183 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 183 A C 1.983 179.561 177.584 -0.009 0.000 1.186 183 A CA 1.902 53.930 52.037 -0.015 0.000 0.624 183 A CB -0.620 18.356 19.000 -0.040 0.000 0.822 183 A HN 0.714 nan 8.150 nan 0.000 0.444 184 E N -0.498 119.688 120.200 -0.023 0.000 2.110 184 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 184 E C 1.509 178.098 176.600 -0.018 0.000 0.988 184 E CA 1.121 57.506 56.400 -0.025 0.000 0.804 184 E CB -0.041 29.635 29.700 -0.039 0.000 0.745 184 E HN 0.484 nan 8.360 nan 0.000 0.458 185 E N -0.540 119.653 120.200 -0.012 0.000 2.489 185 E HA 0.034 4.384 4.350 -0.001 0.000 0.193 185 E C 0.947 177.570 176.600 0.038 0.000 1.057 185 E CA 0.554 56.946 56.400 -0.013 0.000 0.866 185 E CB 0.515 30.181 29.700 -0.056 0.000 0.916 185 E HN 0.345 nan 8.360 nan 0.000 0.500 186 G N 1.622 110.457 108.800 0.058 0.000 2.221 186 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.265 186 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.265 186 G C -0.221 174.778 174.900 0.166 0.000 1.041 186 G CA 0.411 45.558 45.100 0.078 0.000 0.807 186 G HN 0.236 nan 8.290 nan 0.000 0.502 187 F N 0.814 120.748 119.950 -0.027 0.000 2.538 187 F HA 0.782 5.309 4.527 -0.000 0.000 0.325 187 F C 0.453 176.266 175.800 0.021 0.000 1.066 187 F CA -0.745 57.241 58.000 -0.023 0.000 0.946 187 F CB 1.694 40.673 39.000 -0.035 0.000 1.199 187 F HN 0.380 nan 8.300 nan 0.000 0.473 188 A N 3.683 126.279 122.820 -0.374 0.000 2.304 188 A HA 0.663 4.983 4.320 -0.001 0.000 0.271 188 A C -1.742 175.812 177.584 -0.051 0.000 1.091 188 A CA -0.423 51.548 52.037 -0.111 0.000 0.812 188 A CB 0.854 19.923 19.000 0.116 0.000 1.056 188 A HN 0.727 nan 8.150 nan 0.000 0.489 189 L N 0.182 121.482 121.223 0.127 0.000 2.436 189 L HA 0.507 4.847 4.340 -0.001 0.000 0.268 189 L C -0.903 176.117 176.870 0.250 0.000 0.974 189 L CA 0.051 54.995 54.840 0.172 0.000 0.826 189 L CB 1.980 44.120 42.059 0.136 0.000 1.291 189 L HN 0.768 nan 8.230 nan 0.000 0.406 190 E N 6.432 126.794 120.200 0.269 0.000 2.593 190 E HA 0.321 4.670 4.350 -0.001 0.000 0.232 190 E C -2.553 174.165 176.600 0.197 0.000 1.026 190 E CA -1.767 54.804 56.400 0.285 0.000 0.772 190 E CB 1.052 30.968 29.700 0.360 0.000 1.310 190 E HN 0.391 nan 8.360 nan 0.000 0.413 191 P HA 0.046 nan 4.420 nan 0.000 0.271 191 P C -0.504 176.807 177.300 0.018 0.000 1.216 191 P CA -0.006 63.165 63.100 0.120 0.000 0.771 191 P CB 1.096 32.803 31.700 0.010 0.000 0.864 192 T N 0.840 115.392 114.554 -0.004 0.000 2.993 192 T HA 0.679 5.029 4.350 -0.001 0.000 0.312 192 T C -0.424 174.348 174.700 0.119 0.000 1.115 192 T CA -0.301 61.789 62.100 -0.017 0.000 1.027 192 T CB 1.749 70.538 68.868 -0.132 0.000 1.116 192 T HN 0.696 nan 8.240 nan 0.000 0.464 193 G N 0.433 109.284 108.800 0.086 0.000 3.435 193 G HA2 0.427 4.387 3.960 -0.001 0.000 0.683 193 G HA3 0.427 4.387 3.960 -0.001 0.000 0.683 193 G C 0.656 175.550 174.900 -0.009 0.000 1.189 193 G CA 0.083 45.240 45.100 0.095 0.000 1.069 193 G HN 1.859 nan 8.290 nan 0.000 0.508 194 G N 0.376 109.190 108.800 0.023 0.000 2.153 194 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.252 194 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.252 194 G C 0.548 175.454 174.900 0.009 0.000 0.994 194 G CA 0.560 45.666 45.100 0.010 0.000 0.698 194 G HN 1.573 nan 8.290 nan 0.000 0.521 195 I N 1.592 122.169 120.570 0.013 0.000 2.395 195 I HA 0.483 4.653 4.170 -0.001 0.000 0.289 195 I C 0.380 176.536 176.117 0.066 0.000 1.023 195 I CA -0.248 61.079 61.300 0.044 0.000 1.350 195 I CB 0.965 39.003 38.000 0.064 0.000 1.409 195 I HN 0.388 nan 8.210 nan 0.000 0.507 196 D N 4.150 124.600 120.400 0.083 0.000 2.744 196 D HA 0.268 4.908 4.640 -0.001 0.000 0.304 196 D C 0.086 176.431 176.300 0.075 0.000 1.179 196 D CA -0.842 53.194 54.000 0.060 0.000 1.024 196 D CB 0.795 41.619 40.800 0.039 0.000 1.453 196 D HN 0.214 nan 8.370 nan 0.000 0.529 197 K N -0.893 119.524 120.400 0.028 0.000 2.283 197 K HA -0.032 4.288 4.320 -0.001 0.000 0.202 197 K C 0.973 177.614 176.600 0.067 0.000 1.048 197 K CA 0.857 57.157 56.287 0.021 0.000 0.948 197 K CB 0.097 32.588 32.500 -0.016 0.000 0.742 197 K HN 0.344 nan 8.250 nan 0.000 0.458 198 E N 0.670 120.907 120.200 0.061 0.000 2.442 198 E HA -0.053 4.296 4.350 -0.001 0.000 0.195 198 E C 0.715 177.358 176.600 0.071 0.000 1.030 198 E CA 0.682 57.117 56.400 0.059 0.000 0.869 198 E CB 0.214 29.936 29.700 0.038 0.000 0.857 198 E HN 0.474 nan 8.360 nan 0.000 0.505 199 N N -1.069 117.686 118.700 0.091 0.000 2.159 199 N HA -0.027 4.713 4.740 -0.001 0.000 0.217 199 N C 1.172 176.744 175.510 0.102 0.000 1.223 199 N CA -0.296 52.799 53.050 0.075 0.000 0.896 199 N CB -0.733 37.778 38.487 0.039 0.000 1.064 199 N HN -0.041 nan 8.380 nan 0.000 0.518 200 F N 1.847 121.799 119.950 0.003 0.000 2.102 200 F HA -0.029 4.499 4.527 0.001 0.000 0.298 200 F C 2.268 178.080 175.800 0.020 0.000 1.105 200 F CA 1.770 59.773 58.000 0.005 0.000 1.239 200 F CB 0.040 39.041 39.000 0.001 0.000 0.991 200 F HN 0.179 nan 8.300 nan 0.000 0.474 201 E N -0.598 119.691 120.200 0.148 0.000 2.051 201 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 201 E C 2.038 178.619 176.600 -0.031 0.000 0.991 201 E CA 1.951 58.379 56.400 0.047 0.000 0.799 201 E CB -0.282 29.492 29.700 0.123 0.000 0.748 201 E HN 0.405 nan 8.360 nan 0.000 0.449 202 T N 1.314 115.873 114.554 0.008 0.000 2.684 202 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 202 T C 1.912 176.615 174.700 0.005 0.000 1.036 202 T CA 1.548 63.658 62.100 0.016 0.000 1.148 202 T CB -0.226 68.664 68.868 0.037 0.000 0.863 202 T HN 0.199 nan 8.240 nan 0.000 0.436 203 I N 0.644 121.191 120.570 -0.039 0.000 2.226 203 I HA -0.139 4.030 4.170 -0.001 0.000 0.245 203 I C 2.428 178.544 176.117 -0.003 0.000 1.100 203 I CA 0.906 62.200 61.300 -0.010 0.000 1.374 203 I CB -0.326 37.580 38.000 -0.157 0.000 1.057 203 I HN 0.104 nan 8.210 nan 0.000 0.413 204 V N 0.623 120.402 119.914 -0.226 0.000 2.379 204 V HA -0.236 3.884 4.120 -0.001 0.000 0.245 204 V C 2.588 178.589 176.094 -0.155 0.000 1.044 204 V CA 1.692 63.852 62.300 -0.232 0.000 1.036 204 V CB -0.764 30.793 31.823 -0.444 0.000 0.664 204 V HN 0.399 nan 8.190 nan 0.000 0.453 205 R N 0.064 120.479 120.500 -0.141 0.000 2.091 205 R HA -0.153 4.187 4.340 -0.001 0.000 0.238 205 R C 2.292 178.447 176.300 -0.243 0.000 1.136 205 R CA 1.837 57.817 56.100 -0.200 0.000 0.959 205 R CB -0.354 29.909 30.300 -0.062 0.000 0.856 205 R HN 0.454 nan 8.270 nan 0.000 0.437 206 I N 0.726 121.236 120.570 -0.101 0.000 2.194 206 I HA -0.306 3.864 4.170 -0.001 0.000 0.246 206 I C 2.559 178.551 176.117 -0.209 0.000 1.093 206 I CA 1.526 62.757 61.300 -0.115 0.000 1.355 206 I CB -0.363 37.637 38.000 -0.001 0.000 1.046 206 I HN 0.323 nan 8.210 nan 0.000 0.413 207 A N 0.617 123.338 122.820 -0.165 0.000 1.898 207 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 207 A C 2.271 179.743 177.584 -0.187 0.000 1.181 207 A CA 1.303 53.240 52.037 -0.166 0.000 0.620 207 A CB -0.726 18.247 19.000 -0.045 0.000 0.819 207 A HN 0.380 nan 8.150 nan 0.000 0.442 208 L N -0.919 120.145 121.223 -0.265 0.000 2.072 208 L HA -0.134 4.205 4.340 -0.001 0.000 0.205 208 L C 2.615 179.222 176.870 -0.439 0.000 1.079 208 L CA 1.559 56.203 54.840 -0.326 0.000 0.752 208 L CB -0.511 41.321 42.059 -0.380 0.000 0.906 208 L HN 0.580 nan 8.230 nan 0.000 0.436 209 E N 0.863 120.682 120.200 -0.635 0.000 2.160 209 E HA -0.233 4.117 4.350 -0.001 0.000 0.195 209 E C 1.984 178.501 176.600 -0.138 0.000 0.991 209 E CA 1.132 57.307 56.400 -0.374 0.000 0.810 209 E CB 0.072 29.608 29.700 -0.274 0.000 0.742 209 E HN 0.465 nan 8.360 nan 0.000 0.466 210 A N 0.720 123.444 122.820 -0.160 0.000 2.208 210 A HA -0.050 4.270 4.320 -0.001 0.000 0.209 210 A C 0.938 178.476 177.584 -0.076 0.000 1.161 210 A CA 0.679 52.650 52.037 -0.111 0.000 0.782 210 A CB -0.460 18.450 19.000 -0.150 0.000 0.816 210 A HN 0.580 nan 8.150 nan 0.000 0.477 211 N N -1.006 117.652 118.700 -0.070 0.000 2.776 211 N HA -0.140 4.599 4.740 -0.001 0.000 0.249 211 N C -0.663 174.827 175.510 -0.033 0.000 1.111 211 N CA 0.163 53.192 53.050 -0.034 0.000 0.711 211 N CB -1.134 37.348 38.487 -0.010 0.000 1.065 211 N HN 0.170 nan 8.380 nan 0.000 0.556 212 V N 1.260 121.145 119.914 -0.050 0.000 2.540 212 V HA -0.074 4.046 4.120 -0.001 0.000 0.297 212 V C 1.603 177.692 176.094 -0.010 0.000 1.024 212 V CA 0.802 63.087 62.300 -0.025 0.000 1.105 212 V CB 1.284 33.091 31.823 -0.027 0.000 0.938 212 V HN 0.305 nan 8.190 nan 0.000 0.482 213 E N 2.699 122.897 120.200 -0.004 0.000 2.047 213 E HA -0.085 4.265 4.350 -0.001 0.000 0.191 213 E C 0.359 176.936 176.600 -0.038 0.000 0.987 213 E CA 0.938 57.325 56.400 -0.022 0.000 0.799 213 E CB 0.187 29.870 29.700 -0.028 0.000 0.752 213 E HN 0.722 nan 8.360 nan 0.000 0.449 214 Q N 0.325 120.117 119.800 -0.013 0.000 2.304 214 Q HA 0.432 4.772 4.340 -0.001 0.000 0.270 214 Q C -1.481 174.626 176.000 0.179 0.000 1.035 214 Q CA -0.499 55.304 55.803 -0.001 0.000 0.781 214 Q CB 3.066 31.667 28.738 -0.229 0.000 1.261 214 Q HN -0.083 nan 8.270 nan 0.000 0.444 215 V N 3.371 123.449 119.914 0.274 0.000 2.656 215 V HA 0.558 4.677 4.120 -0.001 0.000 0.307 215 V C -0.454 175.806 176.094 0.277 0.000 1.051 215 V CA -0.640 61.805 62.300 0.243 0.000 0.893 215 V CB 2.017 33.923 31.823 0.139 0.000 0.999 215 V HN 0.692 nan 8.190 nan 0.000 0.426 216 I N 6.022 126.739 120.570 0.244 0.000 2.537 216 I HA 0.325 4.494 4.170 -0.001 0.000 0.276 216 I C -2.558 173.689 176.117 0.218 0.000 1.063 216 I CA -1.713 59.671 61.300 0.140 0.000 1.144 216 I CB 2.146 40.194 38.000 0.080 0.000 1.252 216 I HN 0.410 nan 8.210 nan 0.000 0.480 217 P HA 0.106 nan 4.420 nan 0.000 0.276 217 P C -0.846 176.574 177.300 0.201 0.000 1.230 217 P CA 0.300 63.516 63.100 0.193 0.000 0.776 217 P CB 0.558 32.337 31.700 0.130 0.000 0.888 218 H N 1.045 120.088 119.070 -0.045 0.000 2.488 218 H HA 0.403 4.959 4.556 -0.001 0.000 0.322 218 H C -0.503 174.647 175.328 -0.297 0.000 1.078 218 H CA -1.020 54.898 56.048 -0.217 0.000 1.260 218 H CB 1.614 31.108 29.762 -0.447 0.000 1.425 218 H HN 0.142 nan 8.280 nan 0.000 0.471 219 V N 5.224 125.065 119.914 -0.121 0.000 2.447 219 V HA 0.095 4.215 4.120 -0.001 0.000 0.292 219 V C -0.837 175.319 176.094 0.104 0.000 1.021 219 V CA -0.633 61.639 62.300 -0.046 0.000 0.850 219 V CB 0.626 32.455 31.823 0.008 0.000 1.005 219 V HN 0.675 nan 8.190 nan 0.000 0.426 220 Y N 2.602 122.947 120.300 0.074 0.000 2.845 220 Y HA 0.125 4.674 4.550 -0.001 0.000 0.144 220 Y C 2.496 178.418 175.900 0.037 0.000 0.890 220 Y CA 0.406 58.539 58.100 0.054 0.000 1.725 220 Y CB -0.917 37.587 38.460 0.075 0.000 1.172 220 Y HN 0.573 nan 8.280 nan 0.000 0.385 221 S N 0.171 116.020 115.700 0.248 0.000 2.447 221 S HA -0.131 4.339 4.470 -0.001 0.000 0.233 221 S C 1.841 176.494 174.600 0.088 0.000 1.006 221 S CA 1.149 59.428 58.200 0.132 0.000 0.957 221 S CB -1.018 62.249 63.200 0.113 0.000 0.773 221 S HN 0.471 nan 8.310 nan 0.000 0.507 222 S N 2.578 118.328 115.700 0.084 0.000 2.469 222 S HA 0.005 4.474 4.470 -0.001 0.000 0.238 222 S C 1.568 176.186 174.600 0.030 0.000 0.998 222 S CA 0.808 59.038 58.200 0.049 0.000 0.957 222 S CB -1.007 62.218 63.200 0.042 0.000 0.764 222 S HN 0.925 nan 8.310 nan 0.000 0.514 223 I N -2.273 118.317 120.570 0.033 0.000 3.936 223 I HA 0.534 4.703 4.170 -0.001 0.000 0.330 223 I C -0.374 175.754 176.117 0.019 0.000 1.509 223 I CA -0.688 60.618 61.300 0.011 0.000 1.126 223 I CB 0.081 38.073 38.000 -0.014 0.000 1.115 223 I HN 0.045 nan 8.210 nan 0.000 0.424 224 I N 2.397 122.986 120.570 0.031 0.000 2.353 224 I HA 0.211 4.380 4.170 -0.001 0.000 0.293 224 I C -0.247 175.881 176.117 0.018 0.000 0.992 224 I CA -0.312 61.004 61.300 0.027 0.000 1.268 224 I CB 1.079 39.100 38.000 0.034 0.000 1.387 224 I HN 0.088 nan 8.210 nan 0.000 0.478 225 D N 6.940 127.348 120.400 0.012 0.000 2.336 225 D HA 0.057 4.697 4.640 -0.001 0.000 0.249 225 D C 0.842 177.148 176.300 0.009 0.000 1.213 225 D CA 0.020 54.025 54.000 0.009 0.000 0.870 225 D CB 0.950 41.754 40.800 0.005 0.000 1.076 225 D HN 0.401 nan 8.370 nan 0.000 0.483 226 K N 2.608 123.014 120.400 0.010 0.000 2.362 226 K HA -0.151 4.169 4.320 -0.001 0.000 0.200 226 K C 1.167 177.771 176.600 0.005 0.000 1.046 226 K CA 0.605 56.897 56.287 0.008 0.000 0.952 226 K CB 0.352 32.858 32.500 0.009 0.000 0.753 226 K HN 0.332 nan 8.250 nan 0.000 0.466 227 E N 0.326 120.529 120.200 0.004 0.000 2.072 227 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 227 E C 1.861 178.462 176.600 0.002 0.000 0.982 227 E CA 1.721 58.123 56.400 0.002 0.000 0.803 227 E CB 0.025 29.726 29.700 0.002 0.000 0.755 227 E HN 0.391 nan 8.360 nan 0.000 0.453 228 T N -5.036 109.519 114.554 0.003 0.000 3.023 228 T HA 0.307 4.657 4.350 -0.001 0.000 0.249 228 T C 1.621 176.324 174.700 0.004 0.000 1.050 228 T CA 0.672 62.773 62.100 0.002 0.000 1.088 228 T CB 0.508 69.378 68.868 0.003 0.000 0.946 228 T HN 0.245 nan 8.240 nan 0.000 0.480 229 G N 1.670 110.474 108.800 0.006 0.000 2.195 229 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.246 229 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.246 229 G C -0.109 174.799 174.900 0.012 0.000 0.984 229 G CA -0.138 44.967 45.100 0.007 0.000 0.633 229 G HN 0.615 nan 8.290 nan 0.000 0.525 230 N N 1.319 120.027 118.700 0.013 0.000 2.514 230 N HA 0.447 5.187 4.740 -0.001 0.000 0.277 230 N C 0.348 175.868 175.510 0.018 0.000 1.126 230 N CA 0.254 53.314 53.050 0.018 0.000 0.978 230 N CB 0.896 39.392 38.487 0.014 0.000 1.106 230 N HN 0.157 nan 8.380 nan 0.000 0.461 231 T N 2.377 116.945 114.554 0.023 0.000 2.867 231 T HA 0.017 4.367 4.350 -0.001 0.000 0.297 231 T C 0.538 175.245 174.700 0.012 0.000 0.989 231 T CA 0.138 62.251 62.100 0.021 0.000 1.159 231 T CB 0.158 69.043 68.868 0.029 0.000 0.928 231 T HN 0.130 nan 8.240 nan 0.000 0.538 232 K N 3.163 123.564 120.400 0.003 0.000 2.349 232 K HA 0.152 4.472 4.320 -0.001 0.000 0.288 232 K C 1.166 177.758 176.600 -0.013 0.000 1.058 232 K CA -0.464 55.820 56.287 -0.005 0.000 0.953 232 K CB 0.847 33.341 32.500 -0.010 0.000 0.997 232 K HN 0.307 nan 8.250 nan 0.000 0.477 233 V N 2.513 122.422 119.914 -0.009 0.000 2.407 233 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 233 V C 2.128 178.207 176.094 -0.026 0.000 1.055 233 V CA 1.802 64.094 62.300 -0.013 0.000 1.049 233 V CB -0.423 31.396 31.823 -0.006 0.000 0.662 233 V HN 0.742 nan 8.190 nan 0.000 0.455 234 E N 0.537 120.723 120.200 -0.025 0.000 2.106 234 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 234 E C 2.180 178.752 176.600 -0.047 0.000 0.984 234 E CA 1.391 57.772 56.400 -0.031 0.000 0.806 234 E CB -0.473 29.213 29.700 -0.024 0.000 0.750 234 E HN 0.532 nan 8.360 nan 0.000 0.458 235 A N -0.106 122.684 122.820 -0.050 0.000 1.902 235 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 235 A C 2.463 179.981 177.584 -0.110 0.000 1.181 235 A CA 1.655 53.646 52.037 -0.077 0.000 0.623 235 A CB -0.766 18.194 19.000 -0.067 0.000 0.818 235 A HN 0.184 nan 8.150 nan 0.000 0.443 236 V N 0.125 119.988 119.914 -0.086 0.000 2.343 236 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 236 V C 2.626 178.662 176.094 -0.097 0.000 1.051 236 V CA 2.243 64.485 62.300 -0.096 0.000 1.036 236 V CB -0.866 30.923 31.823 -0.057 0.000 0.654 236 V HN 0.527 nan 8.190 nan 0.000 0.451 237 R N -0.132 120.325 120.500 -0.073 0.000 2.091 237 R HA -0.185 4.155 4.340 -0.001 0.000 0.238 237 R C 2.310 178.562 176.300 -0.079 0.000 1.136 237 R CA 1.755 57.815 56.100 -0.066 0.000 0.959 237 R CB -0.327 29.945 30.300 -0.048 0.000 0.856 237 R HN 0.634 nan 8.270 nan 0.000 0.437 238 E N 0.676 120.822 120.200 -0.089 0.000 2.072 238 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 238 E C 2.121 178.640 176.600 -0.135 0.000 0.985 238 E CA 0.987 57.331 56.400 -0.093 0.000 0.801 238 E CB -0.085 29.564 29.700 -0.085 0.000 0.750 238 E HN 0.291 nan 8.360 nan 0.000 0.452 239 L N 0.556 121.640 121.223 -0.231 0.000 2.046 239 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 239 L C 2.590 179.362 176.870 -0.163 0.000 1.077 239 L CA 0.449 55.054 54.840 -0.392 0.000 0.747 239 L CB -0.377 41.303 42.059 -0.632 0.000 0.896 239 L HN 0.176 nan 8.230 nan 0.000 0.432 240 L N 0.391 121.540 121.223 -0.122 0.000 2.042 240 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 240 L C 2.652 179.455 176.870 -0.112 0.000 1.076 240 L CA 2.029 56.812 54.840 -0.094 0.000 0.749 240 L CB -0.674 41.337 42.059 -0.081 0.000 0.893 240 L HN 0.162 nan 8.230 nan 0.000 0.432 241 A N -1.320 121.448 122.820 -0.086 0.000 1.933 241 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 241 A C 2.259 179.824 177.584 -0.031 0.000 1.175 241 A CA 1.979 53.974 52.037 -0.070 0.000 0.628 241 A CB -1.054 17.917 19.000 -0.047 0.000 0.814 241 A HN 0.321 nan 8.150 nan 0.000 0.444 242 V N -0.515 119.413 119.914 0.023 0.000 2.358 242 V HA -0.209 3.911 4.120 -0.001 0.000 0.246 242 V C 2.570 178.738 176.094 0.122 0.000 1.047 242 V CA 1.830 64.199 62.300 0.114 0.000 1.035 242 V CB -0.709 31.261 31.823 0.245 0.000 0.658 242 V HN 0.371 nan 8.190 nan 0.000 0.452 243 V N -0.059 119.930 119.914 0.125 0.000 2.287 243 V HA -0.317 3.803 4.120 -0.001 0.000 0.248 243 V C 2.475 178.531 176.094 -0.063 0.000 1.053 243 V CA 2.182 64.519 62.300 0.061 0.000 1.027 243 V CB -0.716 31.125 31.823 0.030 0.000 0.646 243 V HN 0.541 nan 8.190 nan 0.000 0.447 244 K N -0.094 120.156 120.400 -0.249 0.000 2.057 244 K HA -0.225 4.094 4.320 -0.001 0.000 0.207 244 K C 2.280 178.859 176.600 -0.035 0.000 1.049 244 K CA 1.550 57.627 56.287 -0.350 0.000 0.931 244 K CB -0.234 31.987 32.500 -0.466 0.000 0.714 244 K HN 0.401 nan 8.250 nan 0.000 0.440 245 K N 1.450 121.845 120.400 -0.008 0.000 2.032 245 K HA -0.143 4.176 4.320 -0.001 0.000 0.209 245 K C 2.094 178.748 176.600 0.090 0.000 1.048 245 K CA 1.195 57.506 56.287 0.040 0.000 0.927 245 K CB -0.061 32.463 32.500 0.041 0.000 0.712 245 K HN 0.048 nan 8.250 nan 0.000 0.441 246 L N 0.522 121.822 121.223 0.128 0.000 2.056 246 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 246 L C 2.430 179.467 176.870 0.278 0.000 1.078 246 L CA 0.684 55.660 54.840 0.228 0.000 0.749 246 L CB -0.312 41.857 42.059 0.183 0.000 0.901 246 L HN 0.046 nan 8.230 nan 0.000 0.433 247 V N -0.177 119.868 119.914 0.219 0.000 2.358 247 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 247 V C 2.077 178.291 176.094 0.199 0.000 1.047 247 V CA 1.777 64.220 62.300 0.239 0.000 1.035 247 V CB -0.525 31.498 31.823 0.334 0.000 0.658 247 V HN 0.418 nan 8.190 nan 0.000 0.452 248 D N -0.443 120.071 120.400 0.190 0.000 2.144 248 D HA -0.193 4.446 4.640 -0.001 0.000 0.199 248 D C 2.251 178.573 176.300 0.037 0.000 0.984 248 D CA 1.200 55.267 54.000 0.112 0.000 0.834 248 D CB -0.198 40.664 40.800 0.104 0.000 0.955 248 D HN 0.477 nan 8.370 nan 0.000 0.465 249 Q N -1.090 118.713 119.800 0.005 0.000 2.079 249 Q HA -0.137 4.203 4.340 -0.001 0.000 0.200 249 Q C 1.426 177.247 176.000 -0.299 0.000 0.974 249 Q CA 1.140 56.836 55.803 -0.179 0.000 0.840 249 Q CB 0.059 28.613 28.738 -0.306 0.000 0.898 249 Q HN 0.420 nan 8.270 nan 0.000 0.430 250 Y N -1.199 119.115 120.300 0.022 0.000 2.481 250 Y HA 0.304 4.853 4.550 -0.001 0.000 0.258 250 Y C 0.843 176.747 175.900 0.007 0.000 1.103 250 Y CA -0.109 57.999 58.100 0.013 0.000 1.287 250 Y CB 0.323 38.790 38.460 0.012 0.000 1.108 250 Y HN 0.024 nan 8.280 nan 0.000 0.529 251 A N 0.000 122.900 122.820 0.133 0.000 2.254 251 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 251 A CA 0.000 52.081 52.037 0.074 0.000 0.836 251 A CB 0.000 19.023 19.000 0.039 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486