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 3ov3_1_D DATA FIRST_RESID 3 DATA SEQUENCE NLHALRREQR AQGPATIMAI GTATPPNLYE QSTFPDFYFR VTNSDDKQEL DATA SEQUENCE KKKFRRMCEK TMVKKRYLHL TEEILKERPK LCSYKEASFD DRQDIVVEEI DATA SEQUENCE PRLAKEAAEK AIKEWGRPKS EITHLVFCSI SGIDMPGADY RLATLLGLPL DATA SEQUENCE TVNRLMIYSQ ACHMGAAMLR IAKDLAENNR GARVLVVACE ITVLSFRGPN DATA SEQUENCE EGDFEALAFQ AGFGDGAGAV VVGADPLEGI EKPIYEIAAA MQETVAESQG DATA SEQUENCE AVGGHLRAFG WTFYFLNQLP AIIADNLGRS LERALAPLGV REWNDVFWVA DATA SEQUENCE HPGNWAIIDA IEAKLQLSPD KLSTARHVFT EYGNMQSATV YFVMDELRKR DATA SEQUENCE SAVEGRSTTG DGLQWGVLLG FGPGLSIETV VLRSMPLHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.546 175.510 0.059 0.000 1.280 3 N CA 0.000 53.083 53.050 0.054 0.000 0.885 3 N CB 0.000 38.517 38.487 0.050 0.000 1.341 4 L N 1.955 123.221 121.223 0.071 0.000 2.217 4 L HA 0.142 4.528 4.340 0.077 0.000 0.211 4 L C 1.683 178.537 176.870 -0.026 0.000 1.107 4 L CA 1.945 56.798 54.840 0.022 0.000 0.783 4 L CB -0.900 41.163 42.059 0.007 0.000 0.919 4 L HN 0.430 nan 8.230 nan 0.000 0.442 5 H N -1.615 117.459 119.070 0.008 0.000 2.403 5 H HA 0.156 4.758 4.556 0.077 0.000 0.298 5 H C 2.147 177.480 175.328 0.009 0.000 1.059 5 H CA 1.091 57.144 56.048 0.008 0.000 1.363 5 H CB -0.034 29.732 29.762 0.007 0.000 1.410 5 H HN 0.374 nan 8.280 nan 0.000 0.528 6 A N 0.651 123.543 122.820 0.120 0.000 1.873 6 A HA -0.133 4.233 4.320 0.077 0.000 0.215 6 A C 2.255 179.863 177.584 0.039 0.000 1.186 6 A CA 1.452 53.529 52.037 0.067 0.000 0.616 6 A CB -0.888 18.143 19.000 0.053 0.000 0.823 6 A HN 0.366 nan 8.150 nan 0.000 0.442 7 L N -0.480 120.760 121.223 0.028 0.000 2.012 7 L HA -0.189 4.197 4.340 0.077 0.000 0.210 7 L C 2.502 179.376 176.870 0.006 0.000 1.073 7 L CA 2.458 57.306 54.840 0.014 0.000 0.748 7 L CB -0.383 41.681 42.059 0.007 0.000 0.891 7 L HN 0.387 nan 8.230 nan 0.000 0.431 8 R N -0.376 120.119 120.500 -0.007 0.000 2.105 8 R HA -0.187 4.199 4.340 0.077 0.000 0.239 8 R C 2.506 178.807 176.300 0.001 0.000 1.135 8 R CA 1.706 57.794 56.100 -0.019 0.000 0.967 8 R CB -0.419 29.842 30.300 -0.066 0.000 0.861 8 R HN 0.364 nan 8.270 nan 0.000 0.442 9 R N 0.148 120.658 120.500 0.017 0.000 2.075 9 R HA -0.078 4.308 4.340 0.077 0.000 0.232 9 R C 1.717 178.029 176.300 0.020 0.000 1.126 9 R CA 1.715 57.829 56.100 0.023 0.000 0.963 9 R CB -0.068 30.252 30.300 0.033 0.000 0.858 9 R HN 0.349 nan 8.270 nan 0.000 0.435 10 E N -0.140 120.071 120.200 0.019 0.000 2.204 10 E HA -0.170 4.226 4.350 0.077 0.000 0.194 10 E C 1.748 178.358 176.600 0.017 0.000 0.989 10 E CA 0.874 57.285 56.400 0.018 0.000 0.824 10 E CB 0.199 29.909 29.700 0.017 0.000 0.756 10 E HN 0.448 nan 8.360 nan 0.000 0.477 11 Q N 0.391 120.200 119.800 0.015 0.000 2.392 11 Q HA 0.033 4.419 4.340 0.077 0.000 0.203 11 Q C 0.579 176.590 176.000 0.019 0.000 0.917 11 Q CA 0.037 55.850 55.803 0.017 0.000 0.939 11 Q CB 0.434 29.180 28.738 0.014 0.000 1.063 11 Q HN 0.213 nan 8.270 nan 0.000 0.516 12 R N -0.117 120.393 120.500 0.016 0.000 2.549 12 R HA 0.677 5.063 4.340 0.077 0.000 0.267 12 R C -0.303 176.008 176.300 0.019 0.000 1.045 12 R CA -0.287 55.821 56.100 0.015 0.000 1.115 12 R CB 0.717 31.024 30.300 0.010 0.000 1.121 12 R HN -0.177 nan 8.270 nan 0.000 0.543 13 A N 0.911 123.742 122.820 0.017 0.000 2.272 13 A HA 0.136 4.502 4.320 0.077 0.000 0.275 13 A C 0.509 178.105 177.584 0.020 0.000 1.096 13 A CA -0.551 51.498 52.037 0.020 0.000 0.822 13 A CB 0.767 19.778 19.000 0.018 0.000 1.088 13 A HN 0.866 nan 8.150 nan 0.000 0.495 14 Q N -0.186 119.627 119.800 0.022 0.000 2.304 14 Q HA 0.156 4.542 4.340 0.077 0.000 0.204 14 Q C 1.097 177.112 176.000 0.024 0.000 0.936 14 Q CA 1.222 57.038 55.803 0.022 0.000 0.878 14 Q CB 0.037 28.789 28.738 0.023 0.000 0.983 14 Q HN 0.866 nan 8.270 nan 0.000 0.516 15 G N 1.440 110.256 108.800 0.026 0.000 2.938 15 G HA2 0.499 4.505 3.960 0.077 0.000 0.258 15 G HA3 0.499 4.505 3.960 0.077 0.000 0.258 15 G C -2.558 172.360 174.900 0.031 0.000 1.356 15 G CA -1.048 44.070 45.100 0.030 0.000 1.052 15 G HN -0.052 nan 8.290 nan 0.000 0.550 16 P HA 0.381 nan 4.420 nan 0.000 0.278 16 P C -0.102 177.219 177.300 0.034 0.000 1.238 16 P CA -0.055 63.069 63.100 0.040 0.000 0.794 16 P CB 1.175 32.910 31.700 0.058 0.000 0.955 17 A N 2.753 125.588 122.820 0.026 0.000 2.561 17 A HA 0.386 4.752 4.320 0.077 0.000 0.234 17 A C 0.795 178.401 177.584 0.037 0.000 1.055 17 A CA 0.588 52.636 52.037 0.019 0.000 0.756 17 A CB -0.822 18.182 19.000 0.007 0.000 0.986 17 A HN 0.694 nan 8.150 nan 0.000 0.505 18 T N -0.259 114.314 114.554 0.033 0.000 2.924 18 T HA 0.676 5.072 4.350 0.077 0.000 0.291 18 T C -0.384 174.342 174.700 0.042 0.000 1.045 18 T CA -0.631 61.499 62.100 0.050 0.000 1.015 18 T CB 0.976 69.869 68.868 0.043 0.000 1.103 18 T HN 0.405 nan 8.240 nan 0.000 0.496 19 I N 2.601 123.218 120.570 0.077 0.000 2.297 19 I HA 0.272 4.488 4.170 0.077 0.000 0.291 19 I C 0.970 177.104 176.117 0.029 0.000 1.033 19 I CA -0.590 60.750 61.300 0.068 0.000 1.253 19 I CB 1.057 39.160 38.000 0.170 0.000 1.396 19 I HN 0.668 nan 8.210 nan 0.000 0.476 20 M N 5.579 125.171 119.600 -0.013 0.000 2.371 20 M HA 0.410 4.936 4.480 0.077 0.000 0.246 20 M C 0.219 176.537 176.300 0.029 0.000 1.103 20 M CA 0.184 55.496 55.300 0.019 0.000 1.010 20 M CB 0.531 33.173 32.600 0.069 0.000 1.457 20 M HN 0.672 nan 8.290 nan 0.000 0.486 21 A N 0.874 123.688 122.820 -0.010 0.000 2.590 21 A HA 0.745 5.111 4.320 0.077 0.000 0.296 21 A C -1.624 175.947 177.584 -0.020 0.000 1.050 21 A CA -0.723 51.314 52.037 -0.000 0.000 0.697 21 A CB 1.188 20.208 19.000 0.033 0.000 1.277 21 A HN 0.210 nan 8.150 nan 0.000 0.411 22 I N 0.866 121.425 120.570 -0.019 0.000 2.569 22 I HA 0.674 4.890 4.170 0.077 0.000 0.290 22 I C 0.388 176.457 176.117 -0.079 0.000 1.088 22 I CA -0.631 60.650 61.300 -0.032 0.000 1.047 22 I CB 2.615 40.627 38.000 0.020 0.000 1.237 22 I HN 0.884 nan 8.210 nan 0.000 0.421 23 G N 2.691 111.411 108.800 -0.134 0.000 2.591 23 G HA2 0.775 4.781 3.960 0.077 0.000 0.306 23 G HA3 0.775 4.781 3.960 0.077 0.000 0.306 23 G C -0.867 173.871 174.900 -0.269 0.000 1.334 23 G CA -0.507 44.494 45.100 -0.166 0.000 0.981 23 G HN 0.595 nan 8.290 nan 0.000 0.491 24 T N -1.932 112.422 114.554 -0.332 0.000 2.916 24 T HA 0.905 5.301 4.350 0.077 0.000 0.292 24 T C -0.337 174.195 174.700 -0.281 0.000 1.064 24 T CA -0.467 61.306 62.100 -0.546 0.000 1.011 24 T CB 2.173 70.325 68.868 -1.193 0.000 1.152 24 T HN 1.944 nan 8.240 nan 0.000 0.510 25 A N 0.978 123.714 122.820 -0.140 0.000 2.605 25 A HA 0.880 5.246 4.320 0.077 0.000 0.294 25 A C -0.225 177.464 177.584 0.177 0.000 1.062 25 A CA -0.605 51.446 52.037 0.023 0.000 0.682 25 A CB 1.265 20.263 19.000 -0.003 0.000 1.278 25 A HN 1.602 nan 8.150 nan 0.000 0.410 26 T N -0.818 113.801 114.554 0.109 0.000 2.887 26 T HA 0.862 5.258 4.350 0.077 0.000 0.292 26 T C -3.063 171.698 174.700 0.102 0.000 1.087 26 T CA -1.973 60.201 62.100 0.123 0.000 1.009 26 T CB 1.390 70.250 68.868 -0.014 0.000 1.203 26 T HN 0.361 nan 8.240 nan 0.000 0.518 27 P HA 0.235 nan 4.420 nan 0.000 0.271 27 P C -1.719 175.691 177.300 0.183 0.000 1.233 27 P CA -1.368 61.854 63.100 0.203 0.000 0.789 27 P CB 0.093 31.959 31.700 0.277 0.000 0.951 28 P HA -0.049 nan 4.420 nan 0.000 0.231 28 P C -0.377 177.025 177.300 0.170 0.000 1.168 28 P CA 1.026 64.201 63.100 0.126 0.000 0.779 28 P CB 0.173 31.921 31.700 0.079 0.000 0.844 29 N N 1.496 120.309 118.700 0.187 0.000 2.415 29 N HA 0.135 4.921 4.740 0.077 0.000 0.246 29 N C -0.075 175.477 175.510 0.070 0.000 1.078 29 N CA -0.356 52.742 53.050 0.080 0.000 0.942 29 N CB 0.862 39.395 38.487 0.077 0.000 1.140 29 N HN 0.076 nan 8.380 nan 0.000 0.501 30 L N 3.542 124.704 121.223 -0.102 0.000 2.367 30 L HA 0.235 4.621 4.340 0.077 0.000 0.275 30 L C -1.177 175.364 176.870 -0.549 0.000 1.129 30 L CA -0.056 54.603 54.840 -0.301 0.000 0.839 30 L CB -0.047 41.906 42.059 -0.178 0.000 1.133 30 L HN 0.353 nan 8.230 nan 0.000 0.453 31 Y N 3.731 123.829 120.300 -0.337 0.000 2.447 31 Y HA 0.387 4.982 4.550 0.076 0.000 0.325 31 Y C 0.067 175.835 175.900 -0.220 0.000 0.976 31 Y CA -0.661 57.308 58.100 -0.218 0.000 1.280 31 Y CB 0.974 39.350 38.460 -0.140 0.000 1.104 31 Y HN 0.612 nan 8.280 nan 0.000 0.486 32 E N 1.779 121.941 120.200 -0.064 0.000 2.373 32 E HA -0.009 4.387 4.350 0.077 0.000 0.267 32 E C 0.554 177.166 176.600 0.021 0.000 1.032 32 E CA -0.172 56.188 56.400 -0.066 0.000 0.889 32 E CB 1.166 30.828 29.700 -0.064 0.000 0.984 32 E HN 0.612 nan 8.360 nan 0.000 0.425 33 Q N 1.587 121.356 119.800 -0.050 0.000 2.083 33 Q HA -0.150 4.236 4.340 0.077 0.000 0.198 33 Q C 1.917 177.935 176.000 0.029 0.000 0.969 33 Q CA 2.011 57.791 55.803 -0.038 0.000 0.838 33 Q CB -0.049 28.593 28.738 -0.158 0.000 0.900 33 Q HN 0.624 nan 8.270 nan 0.000 0.436 34 S N -1.222 114.475 115.700 -0.006 0.000 2.419 34 S HA -0.162 4.354 4.470 0.077 0.000 0.235 34 S C 1.751 176.387 174.600 0.060 0.000 1.019 34 S CA 1.517 59.720 58.200 0.004 0.000 0.982 34 S CB -0.769 62.420 63.200 -0.018 0.000 0.789 34 S HN 0.548 nan 8.310 nan 0.000 0.490 35 T N -2.922 111.696 114.554 0.106 0.000 3.085 35 T HA 0.334 4.730 4.350 0.077 0.000 0.264 35 T C 0.894 175.759 174.700 0.274 0.000 1.019 35 T CA -0.481 61.710 62.100 0.151 0.000 0.910 35 T CB -0.533 68.401 68.868 0.110 0.000 1.059 35 T HN 0.232 nan 8.240 nan 0.000 0.542 36 F N 3.403 123.457 119.950 0.173 0.000 2.134 36 F HA 0.193 4.767 4.527 0.078 0.000 0.299 36 F C -1.106 174.993 175.800 0.498 0.000 1.097 36 F CA 0.546 58.738 58.000 0.320 0.000 1.264 36 F CB -0.807 38.317 39.000 0.207 0.000 1.001 36 F HN 0.167 nan 8.300 nan 0.000 0.479 37 P HA -0.174 nan 4.420 nan 0.000 0.216 37 P C 1.209 178.772 177.300 0.439 0.000 1.153 37 P CA 2.083 65.526 63.100 0.572 0.000 0.858 37 P CB -0.111 31.779 31.700 0.317 0.000 0.789 38 D N -1.273 119.287 120.400 0.267 0.000 2.104 38 D HA -0.187 4.499 4.640 0.077 0.000 0.194 38 D C 1.848 178.274 176.300 0.211 0.000 0.994 38 D CA 1.149 55.270 54.000 0.201 0.000 0.830 38 D CB -0.758 40.133 40.800 0.151 0.000 0.959 38 D HN 0.180 nan 8.370 nan 0.000 0.452 39 F N 0.904 120.900 119.950 0.078 0.000 2.134 39 F HA -0.258 4.315 4.527 0.077 0.000 0.299 39 F C 2.367 178.172 175.800 0.009 0.000 1.097 39 F CA 1.071 59.095 58.000 0.040 0.000 1.264 39 F CB -0.436 38.603 39.000 0.066 0.000 1.001 39 F HN -0.100 nan 8.300 nan 0.000 0.479 40 Y N -0.317 119.827 120.300 -0.259 0.000 2.293 40 Y HA -0.145 4.451 4.550 0.078 0.000 0.291 40 Y C 1.672 177.382 175.900 -0.316 0.000 1.137 40 Y CA 1.557 59.426 58.100 -0.384 0.000 1.202 40 Y CB -0.746 37.446 38.460 -0.447 0.000 0.990 40 Y HN 0.110 nan 8.280 nan 0.000 0.537 41 F N -0.048 119.762 119.950 -0.234 0.000 2.270 41 F HA 0.035 4.608 4.527 0.076 0.000 0.295 41 F C 2.698 178.349 175.800 -0.247 0.000 1.087 41 F CA 1.422 59.258 58.000 -0.273 0.000 1.365 41 F CB -0.581 38.363 39.000 -0.093 0.000 1.056 41 F HN -0.111 nan 8.300 nan 0.000 0.506 42 R N 0.108 120.579 120.500 -0.049 0.000 2.091 42 R HA -0.146 4.240 4.340 0.077 0.000 0.238 42 R C 2.130 178.309 176.300 -0.201 0.000 1.136 42 R CA 1.638 57.677 56.100 -0.101 0.000 0.959 42 R CB -0.734 29.520 30.300 -0.076 0.000 0.856 42 R HN 0.236 nan 8.270 nan 0.000 0.437 43 V N 0.839 120.538 119.914 -0.358 0.000 2.788 43 V HA -0.091 4.075 4.120 0.077 0.000 0.251 43 V C 1.688 177.629 176.094 -0.254 0.000 1.068 43 V CA 1.951 64.031 62.300 -0.366 0.000 1.090 43 V CB 0.205 31.616 31.823 -0.687 0.000 0.710 43 V HN 0.708 nan 8.190 nan 0.000 0.467 44 T N -2.559 111.795 114.554 -0.333 0.000 3.235 44 T HA 0.136 4.532 4.350 0.077 0.000 0.251 44 T C 0.499 175.056 174.700 -0.238 0.000 1.060 44 T CA 0.236 62.150 62.100 -0.309 0.000 0.949 44 T CB -1.009 67.516 68.868 -0.570 0.000 1.020 44 T HN 0.573 nan 8.240 nan 0.000 0.564 45 N N 0.967 119.562 118.700 -0.174 0.000 2.669 45 N HA -0.153 4.633 4.740 0.077 0.000 0.266 45 N C -0.152 175.295 175.510 -0.104 0.000 1.024 45 N CA 0.785 53.769 53.050 -0.110 0.000 0.766 45 N CB -1.285 37.156 38.487 -0.075 0.000 0.898 45 N HN 0.438 nan 8.380 nan 0.000 0.548 46 S N -1.183 114.458 115.700 -0.098 0.000 2.941 46 S HA 0.122 4.638 4.470 0.077 0.000 0.251 46 S C 0.397 175.075 174.600 0.130 0.000 1.029 46 S CA -0.644 57.533 58.200 -0.038 0.000 1.062 46 S CB 0.620 63.691 63.200 -0.215 0.000 0.977 46 S HN 0.327 nan 8.310 nan 0.000 0.552 47 D N 2.723 123.168 120.400 0.076 0.000 2.312 47 D HA -0.099 4.587 4.640 0.077 0.000 0.211 47 D C 1.463 177.790 176.300 0.045 0.000 0.964 47 D CA 0.884 54.930 54.000 0.076 0.000 0.877 47 D CB 0.021 40.843 40.800 0.036 0.000 0.924 47 D HN 0.568 nan 8.370 nan 0.000 0.515 48 D N 0.824 121.246 120.400 0.036 0.000 2.219 48 D HA -0.145 4.541 4.640 0.077 0.000 0.205 48 D C 0.689 177.007 176.300 0.030 0.000 0.970 48 D CA 0.522 54.536 54.000 0.022 0.000 0.851 48 D CB -0.430 40.377 40.800 0.012 0.000 0.943 48 D HN 0.049 nan 8.370 nan 0.000 0.488 49 K N 0.932 121.372 120.400 0.066 0.000 3.006 49 K HA 0.101 4.467 4.320 0.077 0.000 0.262 49 K C 1.352 177.977 176.600 0.042 0.000 1.289 49 K CA -0.200 56.136 56.287 0.082 0.000 1.245 49 K CB 0.422 33.013 32.500 0.152 0.000 1.614 49 K HN -0.028 nan 8.250 nan 0.000 0.322 50 Q N 0.715 120.512 119.800 -0.005 0.000 2.124 50 Q HA -0.174 4.212 4.340 0.077 0.000 0.202 50 Q C 1.164 177.125 176.000 -0.065 0.000 0.977 50 Q CA 1.401 57.171 55.803 -0.056 0.000 0.850 50 Q CB 0.273 28.989 28.738 -0.037 0.000 0.901 50 Q HN 0.441 nan 8.270 nan 0.000 0.429 51 E N 0.285 120.471 120.200 -0.024 0.000 2.208 51 E HA -0.091 4.305 4.350 0.077 0.000 0.193 51 E C 1.998 178.606 176.600 0.013 0.000 0.988 51 E CA 0.219 56.610 56.400 -0.015 0.000 0.828 51 E CB -0.085 29.607 29.700 -0.012 0.000 0.763 51 E HN 0.172 nan 8.360 nan 0.000 0.478 52 L N 1.410 122.661 121.223 0.048 0.000 2.109 52 L HA -0.083 4.303 4.340 0.077 0.000 0.207 52 L C 2.298 179.218 176.870 0.084 0.000 1.086 52 L CA 1.609 56.548 54.840 0.166 0.000 0.760 52 L CB -0.273 41.948 42.059 0.270 0.000 0.910 52 L HN -0.069 nan 8.230 nan 0.000 0.437 53 K N -0.492 119.720 120.400 -0.314 0.000 2.032 53 K HA -0.232 4.134 4.320 0.077 0.000 0.209 53 K C 2.187 178.661 176.600 -0.211 0.000 1.048 53 K CA 1.677 57.499 56.287 -0.776 0.000 0.927 53 K CB -0.059 31.908 32.500 -0.888 0.000 0.712 53 K HN 0.225 nan 8.250 nan 0.000 0.441 54 K N 0.552 120.892 120.400 -0.100 0.000 2.032 54 K HA -0.176 4.190 4.320 0.077 0.000 0.209 54 K C 2.135 178.777 176.600 0.070 0.000 1.048 54 K CA 1.818 58.095 56.287 -0.017 0.000 0.927 54 K CB -0.044 32.445 32.500 -0.018 0.000 0.712 54 K HN 0.156 nan 8.250 nan 0.000 0.441 55 K N -0.161 120.325 120.400 0.144 0.000 2.097 55 K HA -0.151 4.215 4.320 0.077 0.000 0.206 55 K C 2.017 178.904 176.600 0.478 0.000 1.049 55 K CA 1.169 57.632 56.287 0.293 0.000 0.933 55 K CB -0.218 32.436 32.500 0.258 0.000 0.717 55 K HN 0.081 nan 8.250 nan 0.000 0.442 56 F N 2.236 122.352 119.950 0.277 0.000 2.234 56 F HA -0.102 4.471 4.527 0.076 0.000 0.299 56 F C 2.374 178.260 175.800 0.145 0.000 1.087 56 F CA 1.147 59.276 58.000 0.215 0.000 1.340 56 F CB -0.103 39.130 39.000 0.388 0.000 1.031 56 F HN -0.138 nan 8.300 nan 0.000 0.500 57 R N 0.069 120.584 120.500 0.025 0.000 2.081 57 R HA -0.143 4.243 4.340 0.077 0.000 0.235 57 R C 2.581 178.821 176.300 -0.100 0.000 1.131 57 R CA 1.069 57.115 56.100 -0.088 0.000 0.960 57 R CB -0.303 29.983 30.300 -0.024 0.000 0.856 57 R HN 0.151 nan 8.270 nan 0.000 0.436 58 R N 0.419 120.909 120.500 -0.018 0.000 2.070 58 R HA -0.153 4.233 4.340 0.077 0.000 0.233 58 R C 2.259 178.537 176.300 -0.037 0.000 1.137 58 R CA 1.846 57.943 56.100 -0.006 0.000 0.945 58 R CB -0.446 29.887 30.300 0.054 0.000 0.845 58 R HN 0.325 nan 8.270 nan 0.000 0.430 59 M N -0.104 119.489 119.600 -0.013 0.000 2.106 59 M HA -0.262 4.264 4.480 0.077 0.000 0.259 59 M C 2.400 178.584 176.300 -0.193 0.000 1.068 59 M CA 1.723 56.986 55.300 -0.062 0.000 1.100 59 M CB -0.211 32.358 32.600 -0.051 0.000 1.351 59 M HN 0.306 nan 8.290 nan 0.000 0.404 60 C N 0.452 119.544 119.300 -0.347 0.000 2.429 60 C HA -0.152 4.354 4.460 0.077 0.000 0.277 60 C C 2.309 177.160 174.990 -0.232 0.000 1.262 60 C CA 1.188 59.988 59.018 -0.362 0.000 1.733 60 C CB -1.118 26.348 27.740 -0.456 0.000 2.010 60 C HN 0.592 nan 8.230 nan 0.000 0.483 61 E N 0.336 120.429 120.200 -0.178 0.000 2.072 61 E HA -0.156 4.240 4.350 0.077 0.000 0.191 61 E C 2.170 178.673 176.600 -0.161 0.000 0.985 61 E CA 0.891 57.201 56.400 -0.149 0.000 0.801 61 E CB -0.077 29.560 29.700 -0.106 0.000 0.750 61 E HN 0.535 nan 8.360 nan 0.000 0.452 62 K N 0.316 120.637 120.400 -0.131 0.000 2.439 62 K HA -0.065 4.301 4.320 0.077 0.000 0.197 62 K C 2.143 178.660 176.600 -0.138 0.000 1.041 62 K CA 1.368 57.585 56.287 -0.116 0.000 0.970 62 K CB -0.028 32.440 32.500 -0.053 0.000 0.773 62 K HN 0.291 nan 8.250 nan 0.000 0.479 63 T N -1.257 113.209 114.554 -0.146 0.000 2.951 63 T HA -0.087 4.309 4.350 0.077 0.000 0.268 63 T C 1.161 175.808 174.700 -0.088 0.000 1.073 63 T CA 0.542 62.597 62.100 -0.075 0.000 1.134 63 T CB -0.041 68.766 68.868 -0.101 0.000 0.884 63 T HN 0.085 nan 8.240 nan 0.000 0.479 64 M N -0.727 118.694 119.600 -0.298 0.000 2.943 64 M HA -0.125 4.401 4.480 0.077 0.000 0.198 64 M C -0.114 175.962 176.300 -0.373 0.000 0.606 64 M CA 0.060 55.060 55.300 -0.500 0.000 0.744 64 M CB -2.825 29.048 32.600 -1.212 0.000 2.671 64 M HN 0.268 nan 8.290 nan 0.000 0.342 65 V N 1.209 120.912 119.914 -0.352 0.000 2.530 65 V HA 0.092 4.258 4.120 0.077 0.000 0.282 65 V C 1.602 177.497 176.094 -0.330 0.000 1.048 65 V CA 0.267 62.294 62.300 -0.454 0.000 0.997 65 V CB 1.608 33.098 31.823 -0.554 0.000 0.987 65 V HN 0.347 nan 8.190 nan 0.000 0.477 66 K N 3.004 123.225 120.400 -0.299 0.000 2.244 66 K HA 0.247 4.613 4.320 0.077 0.000 0.200 66 K C 0.174 176.629 176.600 -0.242 0.000 1.052 66 K CA 0.520 56.667 56.287 -0.234 0.000 0.980 66 K CB 0.395 32.779 32.500 -0.193 0.000 0.838 66 K HN 0.482 nan 8.250 nan 0.000 0.481 67 K N 0.648 120.867 120.400 -0.301 0.000 2.464 67 K HA 0.415 4.781 4.320 0.077 0.000 0.253 67 K C -0.938 175.417 176.600 -0.409 0.000 0.933 67 K CA -0.622 55.450 56.287 -0.359 0.000 0.801 67 K CB 2.643 34.910 32.500 -0.388 0.000 1.271 67 K HN -0.097 nan 8.250 nan 0.000 0.430 68 R N 0.939 121.168 120.500 -0.450 0.000 2.855 68 R HA 0.472 4.858 4.340 0.077 0.000 0.266 68 R C -1.356 174.600 176.300 -0.575 0.000 1.034 68 R CA -0.970 54.903 56.100 -0.378 0.000 0.944 68 R CB 1.365 31.525 30.300 -0.233 0.000 1.219 68 R HN 0.440 nan 8.270 nan 0.000 0.474 69 Y N 1.012 121.362 120.300 0.084 0.000 2.326 69 Y HA 0.464 5.060 4.550 0.076 0.000 0.331 69 Y C -0.504 175.492 175.900 0.160 0.000 0.962 69 Y CA -0.688 57.506 58.100 0.156 0.000 1.167 69 Y CB 1.360 39.908 38.460 0.147 0.000 1.148 69 Y HN 0.107 nan 8.280 nan 0.000 0.463 70 L N 2.864 124.279 121.223 0.320 0.000 2.365 70 L HA 0.357 4.743 4.340 0.077 0.000 0.273 70 L C 1.035 178.055 176.870 0.250 0.000 1.000 70 L CA -0.999 53.960 54.840 0.198 0.000 0.819 70 L CB 1.799 43.818 42.059 -0.066 0.000 1.284 70 L HN 0.738 nan 8.230 nan 0.000 0.418 71 H N 2.919 122.079 119.070 0.149 0.000 2.387 71 H HA -0.001 4.601 4.556 0.077 0.000 0.299 71 H C 0.571 175.968 175.328 0.115 0.000 1.099 71 H CA 1.198 57.324 56.048 0.129 0.000 1.315 71 H CB 0.167 29.991 29.762 0.104 0.000 1.380 71 H HN 0.382 nan 8.280 nan 0.000 0.513 72 L N 1.556 122.782 121.223 0.005 0.000 2.514 72 L HA 0.077 4.463 4.340 0.077 0.000 0.280 72 L C 0.624 177.525 176.870 0.051 0.000 1.223 72 L CA 0.897 55.700 54.840 -0.063 0.000 0.864 72 L CB 0.476 42.428 42.059 -0.178 0.000 1.118 72 L HN 0.500 nan 8.230 nan 0.000 0.494 73 T N -2.330 112.258 114.554 0.057 0.000 2.841 73 T HA 0.199 4.595 4.350 0.077 0.000 0.296 73 T C 0.491 175.318 174.700 0.212 0.000 1.166 73 T CA -0.807 61.400 62.100 0.177 0.000 1.007 73 T CB 1.735 70.638 68.868 0.059 0.000 1.253 73 T HN 0.649 nan 8.240 nan 0.000 0.511 74 E N 0.612 120.997 120.200 0.309 0.000 2.070 74 E HA -0.256 4.140 4.350 0.077 0.000 0.197 74 E C 1.799 178.455 176.600 0.094 0.000 1.004 74 E CA 2.188 58.718 56.400 0.216 0.000 0.805 74 E CB -0.089 29.748 29.700 0.228 0.000 0.744 74 E HN 0.838 nan 8.360 nan 0.000 0.451 75 E N 0.185 120.431 120.200 0.077 0.000 2.150 75 E HA -0.173 4.223 4.350 0.077 0.000 0.193 75 E C 2.195 178.815 176.600 0.034 0.000 0.985 75 E CA 1.091 57.517 56.400 0.044 0.000 0.814 75 E CB -0.352 29.370 29.700 0.036 0.000 0.752 75 E HN 0.381 nan 8.360 nan 0.000 0.466 76 I N 1.339 121.926 120.570 0.028 0.000 2.179 76 I HA -0.252 3.964 4.170 0.077 0.000 0.242 76 I C 2.447 178.579 176.117 0.026 0.000 1.088 76 I CA 1.090 62.404 61.300 0.022 0.000 1.357 76 I CB -0.242 37.759 38.000 0.002 0.000 1.051 76 I HN 0.118 nan 8.210 nan 0.000 0.409 77 L N 0.297 121.530 121.223 0.016 0.000 2.265 77 L HA -0.157 4.229 4.340 0.077 0.000 0.215 77 L C 2.324 179.210 176.870 0.026 0.000 1.117 77 L CA 0.840 55.691 54.840 0.018 0.000 0.782 77 L CB -0.543 41.515 42.059 -0.001 0.000 0.914 77 L HN 0.172 nan 8.230 nan 0.000 0.441 78 K N -0.101 120.312 120.400 0.022 0.000 2.262 78 K HA -0.061 4.305 4.320 0.077 0.000 0.200 78 K C 1.840 178.453 176.600 0.022 0.000 1.049 78 K CA 0.646 56.944 56.287 0.018 0.000 0.979 78 K CB 0.133 32.642 32.500 0.014 0.000 0.773 78 K HN 0.334 nan 8.250 nan 0.000 0.474 79 E N 0.891 121.107 120.200 0.027 0.000 2.112 79 E HA -0.058 4.338 4.350 0.077 0.000 0.190 79 E C 0.064 176.684 176.600 0.033 0.000 0.979 79 E CA 0.576 56.993 56.400 0.029 0.000 0.814 79 E CB 0.368 30.087 29.700 0.032 0.000 0.762 79 E HN 0.065 nan 8.360 nan 0.000 0.460 80 R N 0.668 121.191 120.500 0.039 0.000 2.868 80 R HA 0.176 4.562 4.340 0.077 0.000 0.289 80 R C -2.018 174.316 176.300 0.056 0.000 1.443 80 R CA -1.337 54.792 56.100 0.048 0.000 1.651 80 R CB 1.039 31.374 30.300 0.058 0.000 1.242 80 R HN 0.118 nan 8.270 nan 0.000 0.621 81 P HA -0.238 nan 4.420 nan 0.000 0.218 81 P C 0.396 177.733 177.300 0.063 0.000 1.146 81 P CA 1.327 64.454 63.100 0.044 0.000 0.820 81 P CB 0.321 32.038 31.700 0.028 0.000 0.778 82 K N -0.937 119.503 120.400 0.067 0.000 2.209 82 K HA -0.090 4.276 4.320 0.077 0.000 0.204 82 K C 1.995 178.664 176.600 0.115 0.000 1.048 82 K CA 0.688 57.022 56.287 0.079 0.000 0.940 82 K CB -0.570 31.974 32.500 0.073 0.000 0.729 82 K HN 0.077 nan 8.250 nan 0.000 0.451 83 L N 0.834 122.142 121.223 0.142 0.000 2.129 83 L HA -0.233 4.153 4.340 0.077 0.000 0.212 83 L C 2.103 179.152 176.870 0.299 0.000 1.087 83 L CA 1.542 56.518 54.840 0.226 0.000 0.757 83 L CB -0.754 41.433 42.059 0.213 0.000 0.896 83 L HN 0.246 nan 8.230 nan 0.000 0.434 84 C N -1.278 118.152 119.300 0.217 0.000 2.495 84 C HA 0.067 4.573 4.460 0.077 0.000 0.275 84 C C 1.722 176.740 174.990 0.047 0.000 1.392 84 C CA 0.040 59.155 59.018 0.162 0.000 1.766 84 C CB -1.174 26.615 27.740 0.081 0.000 1.933 84 C HN 0.603 nan 8.230 nan 0.000 0.519 85 S N 0.167 115.904 115.700 0.062 0.000 2.572 85 S HA 0.055 4.571 4.470 0.077 0.000 0.279 85 S C 0.545 175.181 174.600 0.059 0.000 1.341 85 S CA -0.160 58.070 58.200 0.050 0.000 1.043 85 S CB 0.373 63.605 63.200 0.054 0.000 0.887 85 S HN 0.477 nan 8.310 nan 0.000 0.516 86 Y N 3.124 123.373 120.300 -0.086 0.000 2.089 86 Y HA 0.024 4.620 4.550 0.076 0.000 0.282 86 Y C 1.744 177.563 175.900 -0.136 0.000 1.139 86 Y CA 1.799 59.824 58.100 -0.125 0.000 1.123 86 Y CB -0.006 38.385 38.460 -0.115 0.000 0.980 86 Y HN 0.622 nan 8.280 nan 0.000 0.493 87 K N -0.222 120.036 120.400 -0.237 0.000 2.521 87 K HA 0.144 4.510 4.320 0.077 0.000 0.213 87 K C -0.093 176.534 176.600 0.045 0.000 1.223 87 K CA -0.011 56.130 56.287 -0.243 0.000 1.013 87 K CB 0.380 32.704 32.500 -0.294 0.000 1.017 87 K HN 0.136 nan 8.250 nan 0.000 0.591 88 E N 1.619 121.846 120.200 0.045 0.000 2.459 88 E HA 0.092 4.488 4.350 0.077 0.000 0.264 88 E C -0.202 176.456 176.600 0.097 0.000 1.055 88 E CA 0.097 56.536 56.400 0.065 0.000 0.957 88 E CB 0.380 30.113 29.700 0.054 0.000 0.952 88 E HN 0.203 nan 8.360 nan 0.000 0.448 89 A N 1.902 124.764 122.820 0.070 0.000 2.522 89 A HA 0.266 4.632 4.320 0.077 0.000 0.256 89 A C 0.496 178.140 177.584 0.100 0.000 1.086 89 A CA 0.692 52.771 52.037 0.070 0.000 0.763 89 A CB -0.140 18.877 19.000 0.029 0.000 1.024 89 A HN 0.599 nan 8.150 nan 0.000 0.502 90 S N 1.395 117.183 115.700 0.146 0.000 2.993 90 S HA 0.083 4.599 4.470 0.077 0.000 0.257 90 S C 0.807 175.523 174.600 0.193 0.000 0.997 90 S CA 0.073 58.365 58.200 0.154 0.000 1.191 90 S CB -0.522 62.775 63.200 0.162 0.000 1.143 90 S HN 0.636 nan 8.310 nan 0.000 0.655 91 F N 3.671 123.632 119.950 0.019 0.000 2.134 91 F HA 0.006 4.578 4.527 0.076 0.000 0.299 91 F C 1.632 177.435 175.800 0.005 0.000 1.097 91 F CA 1.530 59.528 58.000 -0.003 0.000 1.264 91 F CB -0.400 38.561 39.000 -0.064 0.000 1.001 91 F HN 0.128 nan 8.300 nan 0.000 0.479 92 D N 0.383 120.777 120.400 -0.012 0.000 2.092 92 D HA -0.203 4.483 4.640 0.077 0.000 0.193 92 D C 2.008 178.250 176.300 -0.097 0.000 0.994 92 D CA 1.729 55.668 54.000 -0.103 0.000 0.828 92 D CB -0.555 40.235 40.800 -0.016 0.000 0.963 92 D HN 0.321 nan 8.370 nan 0.000 0.450 93 D N 0.215 120.604 120.400 -0.019 0.000 2.123 93 D HA -0.116 4.570 4.640 0.077 0.000 0.196 93 D C 2.211 178.512 176.300 0.001 0.000 0.992 93 D CA 0.741 54.745 54.000 0.008 0.000 0.833 93 D CB -0.026 40.805 40.800 0.051 0.000 0.954 93 D HN 0.236 nan 8.370 nan 0.000 0.455 94 R N 0.355 120.854 120.500 -0.002 0.000 2.075 94 R HA -0.064 4.322 4.340 0.077 0.000 0.232 94 R C 2.407 178.658 176.300 -0.082 0.000 1.126 94 R CA 0.780 56.890 56.100 0.016 0.000 0.963 94 R CB -0.081 30.279 30.300 0.101 0.000 0.858 94 R HN 0.184 nan 8.270 nan 0.000 0.435 95 Q N 0.752 120.394 119.800 -0.264 0.000 2.079 95 Q HA -0.155 4.231 4.340 0.077 0.000 0.200 95 Q C 1.574 177.488 176.000 -0.145 0.000 0.974 95 Q CA 1.356 56.978 55.803 -0.301 0.000 0.840 95 Q CB -0.237 28.179 28.738 -0.535 0.000 0.898 95 Q HN 0.303 nan 8.270 nan 0.000 0.430 96 D N 0.512 120.846 120.400 -0.109 0.000 2.133 96 D HA -0.165 4.521 4.640 0.077 0.000 0.192 96 D C 1.966 178.255 176.300 -0.019 0.000 1.001 96 D CA 1.082 55.053 54.000 -0.049 0.000 0.844 96 D CB -0.209 40.577 40.800 -0.023 0.000 0.944 96 D HN 0.258 nan 8.370 nan 0.000 0.447 97 I N 0.219 120.786 120.570 -0.004 0.000 2.206 97 I HA -0.180 4.036 4.170 0.077 0.000 0.239 97 I C 2.552 178.657 176.117 -0.020 0.000 1.078 97 I CA 0.634 61.943 61.300 0.015 0.000 1.367 97 I CB -0.290 37.753 38.000 0.072 0.000 1.078 97 I HN -0.051 nan 8.210 nan 0.000 0.413 98 V N -1.370 118.538 119.914 -0.010 0.000 2.407 98 V HA -0.172 3.994 4.120 0.077 0.000 0.248 98 V C 2.313 178.411 176.094 0.007 0.000 1.055 98 V CA 1.442 63.742 62.300 0.001 0.000 1.049 98 V CB -1.138 30.708 31.823 0.039 0.000 0.662 98 V HN 0.231 nan 8.190 nan 0.000 0.455 99 V N 0.427 120.337 119.914 -0.007 0.000 2.392 99 V HA -0.184 3.982 4.120 0.077 0.000 0.249 99 V C 2.971 179.091 176.094 0.044 0.000 1.059 99 V CA 2.384 64.696 62.300 0.021 0.000 1.051 99 V CB -0.778 31.042 31.823 -0.005 0.000 0.658 99 V HN 0.573 nan 8.190 nan 0.000 0.455 100 E N -0.435 119.777 120.200 0.020 0.000 2.076 100 E HA -0.114 4.282 4.350 0.077 0.000 0.190 100 E C 2.291 178.895 176.600 0.007 0.000 0.979 100 E CA 0.847 57.260 56.400 0.022 0.000 0.807 100 E CB -0.103 29.604 29.700 0.012 0.000 0.761 100 E HN 0.582 nan 8.360 nan 0.000 0.454 101 E N 0.342 120.518 120.200 -0.039 0.000 2.140 101 E HA 0.028 4.424 4.350 0.077 0.000 0.191 101 E C 2.260 178.848 176.600 -0.021 0.000 0.973 101 E CA -0.020 56.317 56.400 -0.104 0.000 0.829 101 E CB 0.030 29.516 29.700 -0.357 0.000 0.781 101 E HN 0.188 nan 8.360 nan 0.000 0.466 102 I N 1.767 122.359 120.570 0.037 0.000 2.118 102 I HA -0.217 3.999 4.170 0.077 0.000 0.241 102 I C -0.594 175.648 176.117 0.208 0.000 1.070 102 I CA 1.573 62.950 61.300 0.128 0.000 1.327 102 I CB -2.273 35.813 38.000 0.143 0.000 1.034 102 I HN 0.025 nan 8.210 nan 0.000 0.405 103 P HA -0.122 nan 4.420 nan 0.000 0.216 103 P C 1.757 179.085 177.300 0.048 0.000 1.150 103 P CA 1.524 64.724 63.100 0.166 0.000 0.837 103 P CB -0.129 31.654 31.700 0.138 0.000 0.786 104 R N -1.047 119.475 120.500 0.038 0.000 2.075 104 R HA -0.079 4.307 4.340 0.077 0.000 0.232 104 R C 2.196 178.502 176.300 0.009 0.000 1.126 104 R CA 1.010 57.117 56.100 0.012 0.000 0.963 104 R CB -1.204 29.105 30.300 0.014 0.000 0.858 104 R HN 0.147 nan 8.270 nan 0.000 0.435 105 L N 0.553 121.793 121.223 0.029 0.000 2.093 105 L HA 0.002 4.388 4.340 0.077 0.000 0.208 105 L C 2.144 179.021 176.870 0.012 0.000 1.085 105 L CA 1.731 56.595 54.840 0.039 0.000 0.755 105 L CB -0.521 41.580 42.059 0.071 0.000 0.904 105 L HN 0.115 nan 8.230 nan 0.000 0.435 106 A N -0.558 122.264 122.820 0.003 0.000 1.972 106 A HA -0.236 4.130 4.320 0.077 0.000 0.219 106 A C 2.426 179.903 177.584 -0.178 0.000 1.169 106 A CA 1.792 53.763 52.037 -0.111 0.000 0.635 106 A CB -0.638 18.206 19.000 -0.260 0.000 0.810 106 A HN 0.479 nan 8.150 nan 0.000 0.446 107 K N 0.016 120.337 120.400 -0.132 0.000 2.032 107 K HA -0.213 4.153 4.320 0.077 0.000 0.209 107 K C 1.873 178.415 176.600 -0.098 0.000 1.048 107 K CA 1.827 58.040 56.287 -0.123 0.000 0.927 107 K CB -0.293 32.159 32.500 -0.081 0.000 0.712 107 K HN 0.637 nan 8.250 nan 0.000 0.441 108 E N -0.196 119.965 120.200 -0.065 0.000 2.065 108 E HA -0.233 4.163 4.350 0.077 0.000 0.201 108 E C 1.942 178.496 176.600 -0.076 0.000 1.016 108 E CA 1.526 57.894 56.400 -0.052 0.000 0.818 108 E CB -0.158 29.528 29.700 -0.024 0.000 0.749 108 E HN 0.459 nan 8.360 nan 0.000 0.453 109 A N 1.063 123.824 122.820 -0.098 0.000 1.898 109 A HA -0.051 4.315 4.320 0.077 0.000 0.216 109 A C 2.328 179.823 177.584 -0.148 0.000 1.181 109 A CA 1.618 53.574 52.037 -0.135 0.000 0.620 109 A CB -0.470 18.435 19.000 -0.159 0.000 0.819 109 A HN 0.308 nan 8.150 nan 0.000 0.442 110 A N -0.384 122.339 122.820 -0.162 0.000 1.930 110 A HA -0.130 4.236 4.320 0.077 0.000 0.217 110 A C 1.925 179.444 177.584 -0.109 0.000 1.175 110 A CA 1.558 53.494 52.037 -0.168 0.000 0.627 110 A CB -0.451 18.419 19.000 -0.217 0.000 0.815 110 A HN 0.616 nan 8.150 nan 0.000 0.443 111 E N -0.148 120.000 120.200 -0.088 0.000 2.077 111 E HA -0.180 4.216 4.350 0.077 0.000 0.193 111 E C 1.997 178.574 176.600 -0.038 0.000 0.989 111 E CA 1.314 57.683 56.400 -0.052 0.000 0.800 111 E CB -0.092 29.580 29.700 -0.046 0.000 0.746 111 E HN 0.600 nan 8.360 nan 0.000 0.452 112 K N 0.304 120.671 120.400 -0.055 0.000 2.097 112 K HA -0.079 4.287 4.320 0.077 0.000 0.205 112 K C 2.132 178.711 176.600 -0.035 0.000 1.050 112 K CA 0.956 57.215 56.287 -0.046 0.000 0.938 112 K CB -0.060 32.400 32.500 -0.066 0.000 0.718 112 K HN 0.029 nan 8.250 nan 0.000 0.442 113 A N 1.612 124.397 122.820 -0.058 0.000 1.877 113 A HA -0.154 4.212 4.320 0.077 0.000 0.216 113 A C 2.159 179.761 177.584 0.030 0.000 1.186 113 A CA 1.325 53.333 52.037 -0.048 0.000 0.620 113 A CB -0.620 18.311 19.000 -0.116 0.000 0.822 113 A HN 0.154 nan 8.150 nan 0.000 0.443 114 I N -0.470 120.126 120.570 0.043 0.000 2.163 114 I HA -0.295 3.921 4.170 0.077 0.000 0.243 114 I C 2.568 178.789 176.117 0.174 0.000 1.085 114 I CA 1.809 63.215 61.300 0.176 0.000 1.347 114 I CB -0.274 37.807 38.000 0.134 0.000 1.044 114 I HN 0.305 nan 8.210 nan 0.000 0.408 115 K N 0.667 121.110 120.400 0.073 0.000 2.044 115 K HA -0.290 4.076 4.320 0.077 0.000 0.210 115 K C 2.141 178.770 176.600 0.047 0.000 1.049 115 K CA 1.991 58.301 56.287 0.038 0.000 0.927 115 K CB -0.166 32.338 32.500 0.007 0.000 0.713 115 K HN 0.364 nan 8.250 nan 0.000 0.443 116 E N -0.617 119.620 120.200 0.062 0.000 2.106 116 E HA -0.203 4.193 4.350 0.077 0.000 0.192 116 E C 1.803 178.474 176.600 0.119 0.000 0.984 116 E CA 0.901 57.336 56.400 0.059 0.000 0.806 116 E CB -0.212 29.509 29.700 0.035 0.000 0.750 116 E HN 0.397 nan 8.360 nan 0.000 0.458 117 W N 0.816 122.089 121.300 -0.045 0.000 2.338 117 W HA -0.153 4.556 4.660 0.082 0.000 0.304 117 W C 1.577 178.075 176.519 -0.036 0.000 1.212 117 W CA 2.734 60.056 57.345 -0.039 0.000 1.264 117 W CB -0.548 28.889 29.460 -0.038 0.000 1.142 117 W HN 0.329 nan 8.180 nan 0.000 0.512 118 G N 0.043 108.814 108.800 -0.050 0.000 2.234 118 G HA2 -0.320 3.686 3.960 0.077 0.000 0.260 118 G HA3 -0.320 3.686 3.960 0.077 0.000 0.260 118 G C 0.789 175.467 174.900 -0.370 0.000 0.987 118 G CA 0.324 45.313 45.100 -0.185 0.000 0.625 118 G HN 0.399 nan 8.290 nan 0.000 0.532 119 R N 1.033 121.065 120.500 -0.779 0.000 2.532 119 R HA 0.479 4.865 4.340 0.077 0.000 0.272 119 R C -2.236 173.683 176.300 -0.636 0.000 1.032 119 R CA -1.544 53.995 56.100 -0.936 0.000 1.089 119 R CB 0.521 29.823 30.300 -1.663 0.000 1.098 119 R HN 0.106 nan 8.270 nan 0.000 0.526 120 P HA 0.045 nan 4.420 nan 0.000 0.271 120 P C -0.213 177.075 177.300 -0.019 0.000 1.216 120 P CA 0.000 63.004 63.100 -0.161 0.000 0.776 120 P CB 0.625 32.257 31.700 -0.113 0.000 0.881 121 K N 1.302 121.740 120.400 0.063 0.000 2.127 121 K HA -0.184 4.182 4.320 0.077 0.000 0.208 121 K C 1.925 178.582 176.600 0.096 0.000 1.047 121 K CA 2.164 58.523 56.287 0.120 0.000 0.927 121 K CB -0.481 32.050 32.500 0.051 0.000 0.716 121 K HN 0.591 nan 8.250 nan 0.000 0.450 122 S N 0.904 116.632 115.700 0.046 0.000 2.493 122 S HA -0.117 4.399 4.470 0.077 0.000 0.243 122 S C 1.294 175.933 174.600 0.065 0.000 0.991 122 S CA 0.974 59.195 58.200 0.034 0.000 0.957 122 S CB -0.055 63.148 63.200 0.006 0.000 0.756 122 S HN 0.218 nan 8.310 nan 0.000 0.521 123 E N 0.479 120.758 120.200 0.131 0.000 2.481 123 E HA 0.267 4.663 4.350 0.077 0.000 0.198 123 E C 0.012 176.778 176.600 0.276 0.000 1.027 123 E CA -0.185 56.331 56.400 0.194 0.000 0.900 123 E CB 0.166 29.976 29.700 0.184 0.000 0.993 123 E HN 0.515 nan 8.360 nan 0.000 0.482 124 I N 2.584 123.288 120.570 0.224 0.000 2.471 124 I HA -0.025 4.191 4.170 0.077 0.000 0.286 124 I C 1.630 177.764 176.117 0.028 0.000 1.079 124 I CA 0.541 61.894 61.300 0.088 0.000 1.398 124 I CB 0.980 38.998 38.000 0.030 0.000 1.403 124 I HN -0.035 nan 8.210 nan 0.000 0.530 125 T N 2.426 116.993 114.554 0.020 0.000 3.034 125 T HA 0.143 4.539 4.350 0.077 0.000 0.248 125 T C 0.440 174.937 174.700 -0.337 0.000 1.040 125 T CA 0.259 62.301 62.100 -0.098 0.000 1.107 125 T CB 0.080 68.946 68.868 -0.004 0.000 0.932 125 T HN 0.565 nan 8.240 nan 0.000 0.474 126 H N 0.152 119.198 119.070 -0.039 0.000 2.717 126 H HA 0.708 5.313 4.556 0.082 0.000 0.366 126 H C -1.513 173.777 175.328 -0.063 0.000 1.132 126 H CA -1.017 55.005 56.048 -0.042 0.000 1.180 126 H CB 1.940 31.678 29.762 -0.040 0.000 1.678 126 H HN 0.126 nan 8.280 nan 0.000 0.537 127 L N 3.280 124.536 121.223 0.054 0.000 2.305 127 L HA 0.591 4.977 4.340 0.077 0.000 0.284 127 L C -1.422 175.470 176.870 0.037 0.000 1.013 127 L CA -0.588 54.255 54.840 0.006 0.000 0.819 127 L CB 1.145 43.188 42.059 -0.026 0.000 1.227 127 L HN 0.482 nan 8.230 nan 0.000 0.417 128 V N 6.214 126.139 119.914 0.017 0.000 2.409 128 V HA 0.509 4.675 4.120 0.077 0.000 0.291 128 V C -0.933 175.219 176.094 0.098 0.000 1.020 128 V CA -0.456 61.868 62.300 0.041 0.000 0.848 128 V CB 1.287 33.117 31.823 0.011 0.000 0.990 128 V HN 0.626 nan 8.190 nan 0.000 0.430 129 F N 6.412 126.304 119.950 -0.097 0.000 2.547 129 F HA 0.780 5.351 4.527 0.073 0.000 0.316 129 F C -0.106 175.621 175.800 -0.122 0.000 1.121 129 F CA -1.595 56.338 58.000 -0.112 0.000 0.911 129 F CB 1.419 40.353 39.000 -0.110 0.000 1.179 129 F HN 0.685 nan 8.300 nan 0.000 0.443 130 C N 2.781 122.057 119.300 -0.040 0.000 2.779 130 C HA 0.972 5.478 4.460 0.077 0.000 0.314 130 C C -0.491 174.298 174.990 -0.335 0.000 1.231 130 C CA -0.748 58.117 59.018 -0.256 0.000 1.652 130 C CB 1.141 28.811 27.740 -0.116 0.000 2.198 130 C HN 0.995 nan 8.230 nan 0.000 0.483 131 S N 0.195 115.743 115.700 -0.254 0.000 2.580 131 S HA 0.465 4.981 4.470 0.077 0.000 0.281 131 S C 0.121 174.702 174.600 -0.031 0.000 1.129 131 S CA -0.597 57.516 58.200 -0.144 0.000 0.862 131 S CB 1.001 64.083 63.200 -0.196 0.000 1.090 131 S HN 0.803 nan 8.310 nan 0.000 0.451 132 I N 2.053 122.587 120.570 -0.060 0.000 2.315 132 I HA -0.039 4.177 4.170 0.077 0.000 0.248 132 I C 0.963 177.145 176.117 0.107 0.000 1.117 132 I CA 1.079 62.338 61.300 -0.068 0.000 1.404 132 I CB 0.020 37.857 38.000 -0.271 0.000 1.071 132 I HN 0.470 nan 8.210 nan 0.000 0.419 133 S N -0.860 114.905 115.700 0.108 0.000 2.739 133 S HA 0.678 5.194 4.470 0.077 0.000 0.306 133 S C 0.569 175.222 174.600 0.088 0.000 1.115 133 S CA -0.168 58.116 58.200 0.140 0.000 0.985 133 S CB 1.635 64.923 63.200 0.147 0.000 1.133 133 S HN 0.443 nan 8.310 nan 0.000 0.541 134 G N 0.350 109.158 108.800 0.012 0.000 2.140 134 G HA2 -0.187 3.819 3.960 0.077 0.000 0.211 134 G HA3 -0.187 3.819 3.960 0.077 0.000 0.211 134 G C -0.178 174.652 174.900 -0.117 0.000 1.013 134 G CA -0.538 44.571 45.100 0.014 0.000 0.705 134 G HN 0.585 nan 8.290 nan 0.000 0.508 135 I N 0.733 121.024 120.570 -0.464 0.000 2.598 135 I HA 0.450 4.666 4.170 0.077 0.000 0.284 135 I C 0.512 176.510 176.117 -0.198 0.000 1.140 135 I CA 0.559 61.455 61.300 -0.673 0.000 1.420 135 I CB 0.945 38.569 38.000 -0.627 0.000 1.387 135 I HN 0.296 nan 8.210 nan 0.000 0.553 136 D N 5.855 126.228 120.400 -0.045 0.000 2.755 136 D HA 0.450 5.136 4.640 0.077 0.000 0.277 136 D C -1.389 174.956 176.300 0.076 0.000 1.261 136 D CA -0.599 53.412 54.000 0.019 0.000 0.759 136 D CB 1.260 42.080 40.800 0.034 0.000 1.279 136 D HN 0.290 nan 8.370 nan 0.000 0.420 137 M N 2.246 121.868 119.600 0.037 0.000 2.151 137 M HA 0.439 4.965 4.480 0.077 0.000 0.290 137 M C -2.214 174.066 176.300 -0.033 0.000 0.965 137 M CA -1.485 53.828 55.300 0.021 0.000 0.930 137 M CB 1.814 34.423 32.600 0.015 0.000 1.560 137 M HN 0.280 nan 8.290 nan 0.000 0.438 138 P HA 0.394 nan 4.420 nan 0.000 0.273 138 P C -0.073 177.270 177.300 0.071 0.000 1.250 138 P CA -0.265 62.791 63.100 -0.073 0.000 0.793 138 P CB 0.540 32.034 31.700 -0.343 0.000 1.011 139 G N -1.138 107.757 108.800 0.159 0.000 2.568 139 G HA2 0.429 4.435 3.960 0.077 0.000 0.293 139 G HA3 0.429 4.435 3.960 0.077 0.000 0.293 139 G C 0.912 175.978 174.900 0.277 0.000 1.347 139 G CA -0.137 45.116 45.100 0.254 0.000 1.039 139 G HN 0.498 nan 8.290 nan 0.000 0.523 140 A N -0.273 122.719 122.820 0.287 0.000 1.972 140 A HA -0.073 4.293 4.320 0.077 0.000 0.219 140 A C 2.019 179.851 177.584 0.413 0.000 1.169 140 A CA 2.277 54.501 52.037 0.312 0.000 0.635 140 A CB -0.582 18.582 19.000 0.274 0.000 0.810 140 A HN 0.716 nan 8.150 nan 0.000 0.446 141 D N -1.072 119.526 120.400 0.330 0.000 2.104 141 D HA -0.279 4.407 4.640 0.077 0.000 0.194 141 D C 1.843 178.256 176.300 0.188 0.000 0.994 141 D CA 1.750 55.951 54.000 0.335 0.000 0.830 141 D CB -0.953 39.959 40.800 0.186 0.000 0.959 141 D HN 0.595 nan 8.370 nan 0.000 0.452 142 Y N 1.612 121.964 120.300 0.087 0.000 2.224 142 Y HA -0.136 4.460 4.550 0.076 0.000 0.289 142 Y C 2.570 178.501 175.900 0.052 0.000 1.146 142 Y CA 1.882 60.016 58.100 0.056 0.000 1.182 142 Y CB -0.075 38.415 38.460 0.049 0.000 0.983 142 Y HN -0.180 nan 8.280 nan 0.000 0.524 143 R N -0.364 120.205 120.500 0.115 0.000 2.061 143 R HA -0.127 4.259 4.340 0.077 0.000 0.230 143 R C 2.114 178.366 176.300 -0.079 0.000 1.140 143 R CA 1.356 57.458 56.100 0.003 0.000 0.940 143 R CB -0.921 29.460 30.300 0.135 0.000 0.839 143 R HN 0.341 nan 8.270 nan 0.000 0.429 144 L N 1.051 122.261 121.223 -0.022 0.000 2.011 144 L HA -0.302 4.084 4.340 0.077 0.000 0.225 144 L C 2.188 178.955 176.870 -0.172 0.000 1.084 144 L CA 2.397 57.149 54.840 -0.147 0.000 0.791 144 L CB -0.945 40.920 42.059 -0.324 0.000 0.898 144 L HN 0.275 nan 8.230 nan 0.000 0.440 145 A N -2.479 120.240 122.820 -0.168 0.000 1.972 145 A HA -0.191 4.175 4.320 0.077 0.000 0.219 145 A C 2.213 179.675 177.584 -0.205 0.000 1.169 145 A CA 2.282 54.216 52.037 -0.171 0.000 0.635 145 A CB -1.045 17.870 19.000 -0.142 0.000 0.810 145 A HN 0.587 nan 8.150 nan 0.000 0.446 146 T N 0.267 114.640 114.554 -0.302 0.000 2.809 146 T HA 0.004 4.400 4.350 0.077 0.000 0.260 146 T C 1.836 176.437 174.700 -0.166 0.000 1.039 146 T CA 1.200 63.127 62.100 -0.289 0.000 1.141 146 T CB -0.367 68.223 68.868 -0.463 0.000 0.869 146 T HN 0.345 nan 8.240 nan 0.000 0.437 147 L N 0.574 121.712 121.223 -0.141 0.000 2.043 147 L HA -0.106 4.280 4.340 0.077 0.000 0.212 147 L C 2.427 179.245 176.870 -0.086 0.000 1.075 147 L CA 1.296 56.081 54.840 -0.091 0.000 0.752 147 L CB -0.607 41.408 42.059 -0.074 0.000 0.891 147 L HN 0.251 nan 8.230 nan 0.000 0.432 148 L N -0.641 120.520 121.223 -0.104 0.000 2.217 148 L HA -0.021 4.365 4.340 0.077 0.000 0.211 148 L C 1.483 178.313 176.870 -0.067 0.000 1.107 148 L CA 0.818 55.606 54.840 -0.086 0.000 0.783 148 L CB -0.576 41.422 42.059 -0.101 0.000 0.919 148 L HN 0.520 nan 8.230 nan 0.000 0.442 149 G N 0.334 109.088 108.800 -0.077 0.000 2.149 149 G HA2 -0.250 3.756 3.960 0.077 0.000 0.235 149 G HA3 -0.250 3.756 3.960 0.077 0.000 0.235 149 G C 0.179 175.049 174.900 -0.049 0.000 1.018 149 G CA -0.304 44.761 45.100 -0.059 0.000 0.728 149 G HN 0.177 nan 8.290 nan 0.000 0.508 150 L N 0.294 121.480 121.223 -0.061 0.000 2.467 150 L HA 0.279 4.665 4.340 0.077 0.000 0.270 150 L C -1.146 175.699 176.870 -0.042 0.000 1.205 150 L CA -1.630 53.183 54.840 -0.046 0.000 0.828 150 L CB 0.032 42.055 42.059 -0.061 0.000 1.101 150 L HN -0.005 nan 8.230 nan 0.000 0.479 151 P HA 0.018 nan 4.420 nan 0.000 0.267 151 P C 0.845 178.129 177.300 -0.026 0.000 1.200 151 P CA -0.188 62.898 63.100 -0.022 0.000 0.772 151 P CB 0.531 32.222 31.700 -0.016 0.000 0.855 152 L N 0.845 122.058 121.223 -0.016 0.000 2.189 152 L HA -0.197 4.189 4.340 0.077 0.000 0.214 152 L C 2.130 178.996 176.870 -0.007 0.000 1.097 152 L CA 1.653 56.491 54.840 -0.003 0.000 0.764 152 L CB -0.837 41.226 42.059 0.008 0.000 0.900 152 L HN 0.483 nan 8.230 nan 0.000 0.436 153 T N -0.843 113.700 114.554 -0.019 0.000 3.085 153 T HA 0.027 4.423 4.350 0.077 0.000 0.263 153 T C 0.805 175.468 174.700 -0.061 0.000 1.127 153 T CA -0.014 62.067 62.100 -0.032 0.000 1.103 153 T CB -0.061 68.789 68.868 -0.029 0.000 0.921 153 T HN -0.087 nan 8.240 nan 0.000 0.510 154 V N 3.867 123.743 119.914 -0.063 0.000 2.585 154 V HA 0.103 4.269 4.120 0.077 0.000 0.296 154 V C 0.313 176.346 176.094 -0.102 0.000 1.035 154 V CA -0.638 61.601 62.300 -0.101 0.000 1.084 154 V CB 0.583 32.362 31.823 -0.074 0.000 0.953 154 V HN 0.432 nan 8.190 nan 0.000 0.483 155 N N 6.591 125.179 118.700 -0.186 0.000 2.399 155 N HA 0.181 4.967 4.740 0.077 0.000 0.259 155 N C -0.082 175.418 175.510 -0.016 0.000 1.160 155 N CA 0.019 53.003 53.050 -0.110 0.000 0.946 155 N CB 0.530 38.917 38.487 -0.167 0.000 1.156 155 N HN 0.564 nan 8.380 nan 0.000 0.489 156 R N 1.299 121.808 120.500 0.015 0.000 2.428 156 R HA 0.526 4.912 4.340 0.077 0.000 0.294 156 R C -0.495 175.831 176.300 0.045 0.000 1.000 156 R CA -0.821 55.302 56.100 0.038 0.000 0.960 156 R CB 1.207 31.536 30.300 0.049 0.000 1.076 156 R HN 0.314 nan 8.270 nan 0.000 0.475 157 L N 2.864 124.113 121.223 0.044 0.000 2.438 157 L HA 0.445 4.831 4.340 0.077 0.000 0.270 157 L C -1.449 175.412 176.870 -0.014 0.000 0.972 157 L CA -0.747 54.104 54.840 0.018 0.000 0.831 157 L CB 1.986 44.058 42.059 0.023 0.000 1.273 157 L HN 0.611 nan 8.230 nan 0.000 0.405 158 M N 6.001 125.550 119.600 -0.086 0.000 2.149 158 M HA 0.596 5.122 4.480 0.077 0.000 0.342 158 M C -1.496 174.628 176.300 -0.294 0.000 1.068 158 M CA -0.073 55.079 55.300 -0.248 0.000 0.991 158 M CB 0.922 33.289 32.600 -0.388 0.000 1.596 158 M HN 0.469 nan 8.290 nan 0.000 0.439 159 I N 6.758 127.152 120.570 -0.294 0.000 2.337 159 I HA 0.280 4.496 4.170 0.077 0.000 0.285 159 I C -1.235 174.760 176.117 -0.204 0.000 1.041 159 I CA -0.219 60.963 61.300 -0.198 0.000 1.199 159 I CB 0.039 37.971 38.000 -0.114 0.000 1.370 159 I HN 0.481 nan 8.210 nan 0.000 0.470 160 Y N 4.060 124.322 120.300 -0.063 0.000 2.308 160 Y HA 0.321 4.918 4.550 0.078 0.000 0.329 160 Y C 1.436 177.344 175.900 0.013 0.000 1.111 160 Y CA -0.887 57.190 58.100 -0.038 0.000 1.179 160 Y CB 1.356 39.825 38.460 0.014 0.000 1.201 160 Y HN 0.657 nan 8.280 nan 0.000 0.483 161 S N 0.629 116.450 115.700 0.202 0.000 3.490 161 S HA -0.173 4.343 4.470 0.077 0.000 0.301 161 S C -0.143 174.502 174.600 0.076 0.000 1.233 161 S CA 0.368 58.672 58.200 0.174 0.000 0.914 161 S CB -1.269 62.183 63.200 0.420 0.000 1.047 161 S HN 0.639 nan 8.310 nan 0.000 0.602 162 Q N 0.174 119.968 119.800 -0.010 0.000 2.256 162 Q HA 0.799 5.185 4.340 0.077 0.000 0.232 162 Q C 0.804 176.695 176.000 -0.181 0.000 0.965 162 Q CA 0.281 56.039 55.803 -0.075 0.000 0.908 162 Q CB 1.100 29.747 28.738 -0.151 0.000 1.209 162 Q HN 0.408 nan 8.270 nan 0.000 0.489 163 A N 0.330 123.049 122.820 -0.168 0.000 3.337 163 A HA 0.149 4.515 4.320 0.077 0.000 0.173 163 A C 1.477 178.894 177.584 -0.278 0.000 1.986 163 A CA 0.025 51.950 52.037 -0.186 0.000 0.954 163 A CB -0.729 18.239 19.000 -0.053 0.000 1.899 163 A HN 0.883 nan 8.150 nan 0.000 0.732 164 C N 0.192 119.355 119.300 -0.229 0.000 2.413 164 C HA -0.096 4.410 4.460 0.077 0.000 0.277 164 C C 2.412 177.111 174.990 -0.485 0.000 1.265 164 C CA 1.262 60.018 59.018 -0.437 0.000 1.752 164 C CB -1.723 25.678 27.740 -0.565 0.000 1.998 164 C HN 0.837 nan 8.230 nan 0.000 0.489 165 H N -0.395 118.467 119.070 -0.347 0.000 2.559 165 H HA 0.006 4.606 4.556 0.073 0.000 0.273 165 H C 1.872 177.094 175.328 -0.176 0.000 1.000 165 H CA 0.914 56.797 56.048 -0.275 0.000 1.195 165 H CB -0.625 29.051 29.762 -0.144 0.000 1.368 165 H HN 0.345 nan 8.280 nan 0.000 0.592 166 M N 2.118 121.394 119.600 -0.539 0.000 2.229 166 M HA 0.053 4.579 4.480 0.077 0.000 0.264 166 M C 2.463 178.681 176.300 -0.136 0.000 1.063 166 M CA 1.198 56.284 55.300 -0.357 0.000 1.114 166 M CB -0.879 31.528 32.600 -0.322 0.000 1.387 166 M HN 0.385 nan 8.290 nan 0.000 0.420 167 G N -0.723 108.013 108.800 -0.107 0.000 2.491 167 G HA2 -0.210 3.796 3.960 0.077 0.000 0.218 167 G HA3 -0.210 3.796 3.960 0.077 0.000 0.218 167 G C 1.519 176.415 174.900 -0.006 0.000 1.180 167 G CA 1.175 46.314 45.100 0.065 0.000 0.774 167 G HN 0.627 nan 8.290 nan 0.000 0.562 168 A N 0.730 123.476 122.820 -0.124 0.000 1.970 168 A HA 0.463 4.829 4.320 0.077 0.000 0.216 168 A C 2.738 180.300 177.584 -0.038 0.000 1.170 168 A CA 1.815 53.783 52.037 -0.115 0.000 0.645 168 A CB -0.536 18.391 19.000 -0.121 0.000 0.816 168 A HN 0.775 nan 8.150 nan 0.000 0.447 169 A N -0.357 122.446 122.820 -0.028 0.000 1.969 169 A HA -0.072 4.294 4.320 0.077 0.000 0.218 169 A C 2.153 179.741 177.584 0.006 0.000 1.169 169 A CA 1.536 53.572 52.037 -0.003 0.000 0.635 169 A CB -0.565 18.432 19.000 -0.004 0.000 0.810 169 A HN 0.520 nan 8.150 nan 0.000 0.445 170 M N -0.570 119.046 119.600 0.026 0.000 2.202 170 M HA -0.143 4.383 4.480 0.077 0.000 0.262 170 M C 1.870 178.199 176.300 0.048 0.000 1.063 170 M CA 1.309 56.636 55.300 0.045 0.000 1.097 170 M CB -0.526 32.122 32.600 0.080 0.000 1.382 170 M HN 0.404 nan 8.290 nan 0.000 0.413 171 L N -0.927 120.334 121.223 0.063 0.000 2.156 171 L HA -0.135 4.251 4.340 0.077 0.000 0.208 171 L C 2.593 179.470 176.870 0.012 0.000 1.095 171 L CA 0.910 55.777 54.840 0.045 0.000 0.770 171 L CB -0.681 41.402 42.059 0.041 0.000 0.914 171 L HN 0.280 nan 8.230 nan 0.000 0.439 172 R N 1.005 121.509 120.500 0.005 0.000 2.105 172 R HA -0.176 4.210 4.340 0.077 0.000 0.239 172 R C 2.208 178.504 176.300 -0.007 0.000 1.135 172 R CA 1.644 57.743 56.100 -0.001 0.000 0.967 172 R CB -0.222 30.080 30.300 0.003 0.000 0.861 172 R HN 0.317 nan 8.270 nan 0.000 0.442 173 I N 0.201 120.766 120.570 -0.007 0.000 2.277 173 I HA -0.121 4.095 4.170 0.077 0.000 0.243 173 I C 2.513 178.606 176.117 -0.039 0.000 1.094 173 I CA 1.007 62.295 61.300 -0.019 0.000 1.393 173 I CB -0.361 37.630 38.000 -0.015 0.000 1.078 173 I HN 0.256 nan 8.210 nan 0.000 0.417 174 A N 0.832 123.631 122.820 -0.035 0.000 1.972 174 A HA -0.239 4.127 4.320 0.077 0.000 0.219 174 A C 2.368 179.916 177.584 -0.061 0.000 1.169 174 A CA 1.617 53.618 52.037 -0.060 0.000 0.635 174 A CB -0.526 18.449 19.000 -0.041 0.000 0.810 174 A HN 0.347 nan 8.150 nan 0.000 0.446 175 K N -0.171 120.210 120.400 -0.033 0.000 2.001 175 K HA -0.261 4.105 4.320 0.077 0.000 0.214 175 K C 1.333 177.910 176.600 -0.037 0.000 1.050 175 K CA 2.087 58.359 56.287 -0.024 0.000 0.934 175 K CB -0.307 32.188 32.500 -0.010 0.000 0.718 175 K HN 0.398 nan 8.250 nan 0.000 0.443 176 D N 0.739 121.114 120.400 -0.042 0.000 2.144 176 D HA -0.133 4.553 4.640 0.077 0.000 0.200 176 D C 2.080 178.330 176.300 -0.084 0.000 0.978 176 D CA 0.916 54.887 54.000 -0.048 0.000 0.833 176 D CB -0.184 40.594 40.800 -0.036 0.000 0.961 176 D HN 0.260 nan 8.370 nan 0.000 0.470 177 L N 0.634 121.777 121.223 -0.134 0.000 2.017 177 L HA -0.159 4.227 4.340 0.077 0.000 0.208 177 L C 2.516 179.245 176.870 -0.236 0.000 1.073 177 L CA 1.367 56.050 54.840 -0.262 0.000 0.745 177 L CB -0.468 41.340 42.059 -0.418 0.000 0.894 177 L HN -0.004 nan 8.230 nan 0.000 0.432 178 A N -0.470 122.255 122.820 -0.160 0.000 1.968 178 A HA -0.156 4.210 4.320 0.077 0.000 0.217 178 A C 2.127 179.684 177.584 -0.045 0.000 1.169 178 A CA 1.282 53.262 52.037 -0.095 0.000 0.638 178 A CB -0.282 18.677 19.000 -0.069 0.000 0.812 178 A HN 0.431 nan 8.150 nan 0.000 0.446 179 E N -0.797 119.380 120.200 -0.040 0.000 2.230 179 E HA -0.084 4.312 4.350 0.077 0.000 0.192 179 E C 1.292 177.884 176.600 -0.012 0.000 0.987 179 E CA 0.672 57.063 56.400 -0.015 0.000 0.841 179 E CB -0.051 29.644 29.700 -0.009 0.000 0.783 179 E HN 0.569 nan 8.360 nan 0.000 0.481 180 N N 0.678 119.363 118.700 -0.024 0.000 2.398 180 N HA -0.002 4.784 4.740 0.077 0.000 0.188 180 N C -0.910 174.600 175.510 -0.001 0.000 1.122 180 N CA 0.232 53.274 53.050 -0.014 0.000 0.866 180 N CB 0.417 38.892 38.487 -0.020 0.000 0.970 180 N HN -0.008 nan 8.380 nan 0.000 0.462 181 N N 0.746 119.447 118.700 0.002 0.000 2.558 181 N HA 0.078 4.864 4.740 0.077 0.000 0.285 181 N C -1.275 174.259 175.510 0.039 0.000 1.112 181 N CA -0.468 52.601 53.050 0.032 0.000 0.857 181 N CB 1.715 40.242 38.487 0.067 0.000 1.376 181 N HN 0.093 nan 8.380 nan 0.000 0.526 182 R N 0.535 121.057 120.500 0.037 0.000 2.504 182 R HA 0.052 4.438 4.340 0.077 0.000 0.291 182 R C 1.143 177.475 176.300 0.053 0.000 0.974 182 R CA 1.788 57.912 56.100 0.040 0.000 1.077 182 R CB 0.026 30.345 30.300 0.033 0.000 0.926 182 R HN 0.910 nan 8.270 nan 0.000 0.407 183 G N 2.185 111.021 108.800 0.059 0.000 2.267 183 G HA2 -0.356 3.650 3.960 0.077 0.000 0.257 183 G HA3 -0.356 3.650 3.960 0.077 0.000 0.257 183 G C 0.197 175.156 174.900 0.098 0.000 0.998 183 G CA 0.185 45.331 45.100 0.076 0.000 0.620 183 G HN 0.944 nan 8.290 nan 0.000 0.529 184 A N 0.576 123.456 122.820 0.099 0.000 2.546 184 A HA 0.547 4.913 4.320 0.077 0.000 0.243 184 A C 0.676 178.315 177.584 0.091 0.000 1.063 184 A CA 0.671 52.789 52.037 0.136 0.000 0.757 184 A CB 0.190 19.258 19.000 0.113 0.000 0.991 184 A HN 0.427 nan 8.150 nan 0.000 0.503 185 R N 2.005 122.565 120.500 0.100 0.000 2.483 185 R HA 0.449 4.835 4.340 0.077 0.000 0.303 185 R C -1.649 174.615 176.300 -0.061 0.000 0.987 185 R CA -0.561 55.524 56.100 -0.025 0.000 0.881 185 R CB 1.620 31.919 30.300 -0.002 0.000 1.177 185 R HN 0.441 nan 8.270 nan 0.000 0.451 186 V N 4.598 124.433 119.914 -0.131 0.000 2.357 186 V HA 0.295 4.461 4.120 0.077 0.000 0.284 186 V C 0.004 175.983 176.094 -0.192 0.000 1.018 186 V CA -0.959 61.284 62.300 -0.095 0.000 0.841 186 V CB 1.681 33.443 31.823 -0.102 0.000 0.991 186 V HN 0.494 nan 8.190 nan 0.000 0.437 187 L N 7.299 128.413 121.223 -0.181 0.000 2.315 187 L HA 0.451 4.837 4.340 0.077 0.000 0.283 187 L C -0.212 176.559 176.870 -0.165 0.000 1.089 187 L CA 0.640 55.352 54.840 -0.214 0.000 0.833 187 L CB 1.037 42.975 42.059 -0.201 0.000 1.170 187 L HN 0.462 nan 8.230 nan 0.000 0.442 188 V N 6.108 125.908 119.914 -0.189 0.000 2.398 188 V HA 0.600 4.766 4.120 0.077 0.000 0.286 188 V C -0.427 175.505 176.094 -0.269 0.000 1.026 188 V CA -0.600 61.598 62.300 -0.169 0.000 0.868 188 V CB 1.741 33.489 31.823 -0.125 0.000 0.982 188 V HN 0.523 nan 8.190 nan 0.000 0.443 189 V N 3.450 123.247 119.914 -0.194 0.000 2.623 189 V HA 0.839 5.005 4.120 0.077 0.000 0.304 189 V C 0.018 176.117 176.094 0.008 0.000 1.054 189 V CA -0.618 61.549 62.300 -0.221 0.000 0.882 189 V CB 1.794 33.400 31.823 -0.362 0.000 1.002 189 V HN 0.987 nan 8.190 nan 0.000 0.424 190 A N 2.904 125.675 122.820 -0.082 0.000 2.337 190 A HA 0.887 5.253 4.320 0.077 0.000 0.329 190 A C -0.632 177.054 177.584 0.171 0.000 1.146 190 A CA -0.524 51.572 52.037 0.098 0.000 0.800 190 A CB 1.584 20.651 19.000 0.111 0.000 1.220 190 A HN 1.260 nan 8.150 nan 0.000 0.472 191 C N 2.293 121.726 119.300 0.221 0.000 2.811 191 C HA 0.733 5.239 4.460 0.077 0.000 0.352 191 C C -1.716 173.334 174.990 0.100 0.000 1.098 191 C CA -0.471 58.667 59.018 0.200 0.000 1.295 191 C CB 0.979 28.914 27.740 0.324 0.000 1.758 191 C HN 0.884 nan 8.230 nan 0.000 0.488 192 E N 5.019 125.261 120.200 0.070 0.000 2.256 192 E HA 0.578 4.974 4.350 0.077 0.000 0.268 192 E C -1.260 175.367 176.600 0.045 0.000 0.877 192 E CA -0.318 56.090 56.400 0.014 0.000 0.757 192 E CB 2.293 31.948 29.700 -0.075 0.000 1.183 192 E HN 0.710 nan 8.360 nan 0.000 0.418 193 I N 1.468 122.074 120.570 0.060 0.000 2.447 193 I HA 0.099 4.315 4.170 0.077 0.000 0.287 193 I C 1.242 177.437 176.117 0.129 0.000 1.023 193 I CA -0.484 60.876 61.300 0.099 0.000 1.083 193 I CB 1.996 40.049 38.000 0.089 0.000 1.245 193 I HN 0.481 nan 8.210 nan 0.000 0.434 194 T N 1.398 116.050 114.554 0.163 0.000 3.227 194 T HA -0.023 4.373 4.350 0.077 0.000 0.257 194 T C 1.522 176.404 174.700 0.302 0.000 1.162 194 T CA 0.085 62.330 62.100 0.242 0.000 1.051 194 T CB -0.237 68.805 68.868 0.292 0.000 0.953 194 T HN 0.388 nan 8.240 nan 0.000 0.535 195 V N 1.093 121.157 119.914 0.250 0.000 2.546 195 V HA -0.124 4.042 4.120 0.077 0.000 0.254 195 V C 2.435 178.712 176.094 0.305 0.000 1.076 195 V CA 1.504 63.959 62.300 0.259 0.000 1.087 195 V CB -0.596 31.346 31.823 0.197 0.000 0.674 195 V HN 0.565 nan 8.190 nan 0.000 0.470 196 L N 0.039 121.457 121.223 0.325 0.000 2.492 196 L HA -0.012 4.374 4.340 0.077 0.000 0.223 196 L C 2.122 179.246 176.870 0.422 0.000 1.132 196 L CA 1.197 56.274 54.840 0.395 0.000 0.850 196 L CB -0.042 42.331 42.059 0.522 0.000 0.966 196 L HN 0.546 nan 8.230 nan 0.000 0.454 197 S N -1.918 114.036 115.700 0.424 0.000 2.526 197 S HA 0.065 4.581 4.470 0.077 0.000 0.220 197 S C 0.441 175.247 174.600 0.343 0.000 1.017 197 S CA -0.531 57.899 58.200 0.384 0.000 0.930 197 S CB -0.245 63.295 63.200 0.566 0.000 0.856 197 S HN 0.137 nan 8.310 nan 0.000 0.497 198 F N 5.241 125.346 119.950 0.258 0.000 2.602 198 F HA 0.316 4.888 4.527 0.076 0.000 0.385 198 F C 0.555 176.472 175.800 0.196 0.000 1.063 198 F CA 0.085 58.226 58.000 0.235 0.000 1.233 198 F CB 0.433 39.570 39.000 0.228 0.000 1.067 198 F HN 0.313 nan 8.300 nan 0.000 0.564 199 R N 4.453 124.626 120.500 -0.544 0.000 2.663 199 R HA 0.594 4.980 4.340 0.077 0.000 0.267 199 R C -0.609 175.445 176.300 -0.410 0.000 1.038 199 R CA -0.832 55.061 56.100 -0.345 0.000 0.886 199 R CB 0.506 30.754 30.300 -0.086 0.000 1.249 199 R HN 0.779 nan 8.270 nan 0.000 0.463 200 G N 1.442 110.074 108.800 -0.280 0.000 2.667 200 G HA2 0.391 4.397 3.960 0.077 0.000 0.250 200 G HA3 0.391 4.397 3.960 0.077 0.000 0.250 200 G C -2.186 172.540 174.900 -0.291 0.000 1.212 200 G CA -0.996 43.864 45.100 -0.400 0.000 0.874 200 G HN 0.556 nan 8.290 nan 0.000 0.561 201 P HA 0.260 nan 4.420 nan 0.000 0.284 201 P C -1.098 175.944 177.300 -0.431 0.000 1.258 201 P CA -0.740 62.122 63.100 -0.397 0.000 0.824 201 P CB 1.804 33.201 31.700 -0.504 0.000 1.038 202 N N 0.129 118.529 118.700 -0.501 0.000 2.310 202 N HA 0.200 4.986 4.740 0.077 0.000 0.292 202 N C -1.005 174.360 175.510 -0.242 0.000 1.049 202 N CA -0.547 52.182 53.050 -0.535 0.000 0.849 202 N CB 1.348 39.092 38.487 -1.238 0.000 1.532 202 N HN 0.120 nan 8.380 nan 0.000 0.479 203 E N 1.356 121.491 120.200 -0.109 0.000 2.442 203 E HA 0.331 4.727 4.350 0.077 0.000 0.262 203 E C 1.141 177.734 176.600 -0.012 0.000 1.004 203 E CA 1.787 58.183 56.400 -0.006 0.000 0.928 203 E CB 0.395 30.094 29.700 -0.001 0.000 0.937 203 E HN 0.854 nan 8.360 nan 0.000 0.446 204 G N 3.294 112.123 108.800 0.048 0.000 2.729 204 G HA2 -0.312 3.694 3.960 0.077 0.000 0.216 204 G HA3 -0.312 3.694 3.960 0.077 0.000 0.216 204 G C 0.443 175.396 174.900 0.089 0.000 1.252 204 G CA 0.104 45.233 45.100 0.049 0.000 0.751 204 G HN 0.618 nan 8.290 nan 0.000 0.527 205 D N 0.795 121.227 120.400 0.054 0.000 2.688 205 D HA 0.435 5.121 4.640 0.077 0.000 0.228 205 D C 1.111 177.488 176.300 0.129 0.000 1.116 205 D CA -0.559 53.492 54.000 0.084 0.000 1.023 205 D CB -0.784 40.062 40.800 0.077 0.000 1.100 205 D HN 0.269 nan 8.370 nan 0.000 0.487 206 F N 1.039 121.005 119.950 0.026 0.000 2.206 206 F HA -0.080 4.493 4.527 0.077 0.000 0.298 206 F C 2.120 177.976 175.800 0.094 0.000 1.090 206 F CA 0.971 59.010 58.000 0.064 0.000 1.323 206 F CB 0.315 39.356 39.000 0.068 0.000 1.028 206 F HN 0.268 nan 8.300 nan 0.000 0.492 207 E N 0.645 120.927 120.200 0.137 0.000 2.094 207 E HA -0.415 3.981 4.350 0.077 0.000 0.232 207 E C 2.248 178.893 176.600 0.075 0.000 1.055 207 E CA 1.857 58.280 56.400 0.039 0.000 0.923 207 E CB -0.622 29.030 29.700 -0.081 0.000 0.815 207 E HN 0.385 nan 8.360 nan 0.000 0.502 208 A N 0.740 123.643 122.820 0.140 0.000 1.985 208 A HA -0.257 4.109 4.320 0.077 0.000 0.223 208 A C 2.170 179.865 177.584 0.185 0.000 1.189 208 A CA 2.043 54.234 52.037 0.256 0.000 0.658 208 A CB -0.855 18.265 19.000 0.201 0.000 0.820 208 A HN 0.444 nan 8.150 nan 0.000 0.464 209 L N -0.965 120.256 121.223 -0.003 0.000 2.127 209 L HA -0.211 4.175 4.340 0.077 0.000 0.211 209 L C 3.004 179.889 176.870 0.025 0.000 1.089 209 L CA 1.904 56.706 54.840 -0.063 0.000 0.757 209 L CB -1.907 40.045 42.059 -0.179 0.000 0.899 209 L HN 0.495 nan 8.230 nan 0.000 0.434 210 A N -0.732 122.050 122.820 -0.064 0.000 1.986 210 A HA -0.240 4.126 4.320 0.077 0.000 0.220 210 A C 2.099 179.463 177.584 -0.368 0.000 1.171 210 A CA 1.720 53.632 52.037 -0.209 0.000 0.640 210 A CB -0.774 18.073 19.000 -0.255 0.000 0.811 210 A HN 0.351 nan 8.150 nan 0.000 0.451 211 F N -0.434 119.456 119.950 -0.101 0.000 2.293 211 F HA -0.063 4.509 4.527 0.075 0.000 0.297 211 F C 2.551 178.275 175.800 -0.127 0.000 1.089 211 F CA 1.204 59.044 58.000 -0.266 0.000 1.377 211 F CB -0.167 38.756 39.000 -0.129 0.000 1.051 211 F HN 0.174 nan 8.300 nan 0.000 0.511 212 Q N -0.104 119.738 119.800 0.070 0.000 2.230 212 Q HA 0.049 4.435 4.340 0.077 0.000 0.202 212 Q C 2.273 178.267 176.000 -0.010 0.000 0.963 212 Q CA 1.223 57.014 55.803 -0.020 0.000 0.866 212 Q CB -0.644 27.876 28.738 -0.362 0.000 0.931 212 Q HN 0.418 nan 8.270 nan 0.000 0.452 213 A N -0.334 122.502 122.820 0.027 0.000 2.063 213 A HA 0.266 4.632 4.320 0.077 0.000 0.211 213 A C 2.029 179.475 177.584 -0.230 0.000 1.177 213 A CA 0.981 52.939 52.037 -0.132 0.000 0.759 213 A CB -0.056 18.876 19.000 -0.114 0.000 0.857 213 A HN 0.375 nan 8.150 nan 0.000 0.468 214 G N -1.525 107.186 108.800 -0.149 0.000 2.709 214 G HA2 0.313 4.319 3.960 0.077 0.000 0.208 214 G HA3 0.313 4.319 3.960 0.077 0.000 0.208 214 G C 0.146 175.125 174.900 0.131 0.000 1.129 214 G CA -0.129 44.928 45.100 -0.071 0.000 0.793 214 G HN 0.196 nan 8.290 nan 0.000 0.524 215 F N 1.643 121.585 119.950 -0.013 0.000 2.412 215 F HA 0.645 5.219 4.527 0.078 0.000 0.348 215 F C 0.862 176.638 175.800 -0.040 0.000 1.102 215 F CA -1.404 56.610 58.000 0.022 0.000 1.196 215 F CB 1.271 40.340 39.000 0.115 0.000 1.144 215 F HN 0.062 nan 8.300 nan 0.000 0.541 216 G N 2.000 110.868 108.800 0.114 0.000 2.714 216 G HA2 0.508 4.514 3.960 0.077 0.000 0.292 216 G HA3 0.508 4.514 3.960 0.077 0.000 0.292 216 G C -1.601 173.317 174.900 0.031 0.000 1.308 216 G CA -0.747 44.376 45.100 0.038 0.000 0.964 216 G HN 0.368 nan 8.290 nan 0.000 0.484 217 D N -0.718 119.735 120.400 0.087 0.000 2.163 217 D HA 0.699 5.385 4.640 0.077 0.000 0.248 217 D C 0.456 176.821 176.300 0.108 0.000 1.035 217 D CA 0.322 54.382 54.000 0.100 0.000 0.872 217 D CB 1.791 42.688 40.800 0.162 0.000 1.183 217 D HN 0.803 nan 8.370 nan 0.000 0.445 218 G N -0.878 107.977 108.800 0.092 0.000 2.349 218 G HA2 0.632 4.638 3.960 0.077 0.000 0.294 218 G HA3 0.632 4.638 3.960 0.077 0.000 0.294 218 G C -1.978 173.050 174.900 0.214 0.000 1.380 218 G CA -0.345 44.853 45.100 0.163 0.000 0.811 218 G HN 0.590 nan 8.290 nan 0.000 0.519 219 A N -1.271 121.743 122.820 0.323 0.000 2.515 219 A HA 1.008 5.374 4.320 0.077 0.000 0.298 219 A C -0.125 177.529 177.584 0.115 0.000 1.059 219 A CA 0.052 52.208 52.037 0.198 0.000 0.698 219 A CB 1.954 21.011 19.000 0.094 0.000 1.289 219 A HN 2.275 nan 8.150 nan 0.000 0.404 220 G N -0.463 108.333 108.800 -0.006 0.000 2.682 220 G HA2 0.830 4.836 3.960 0.077 0.000 0.300 220 G HA3 0.830 4.836 3.960 0.077 0.000 0.300 220 G C -0.842 173.818 174.900 -0.399 0.000 1.391 220 G CA 0.155 45.133 45.100 -0.203 0.000 0.990 220 G HN 1.849 nan 8.290 nan 0.000 0.501 221 A N 0.338 122.923 122.820 -0.392 0.000 2.486 221 A HA 0.931 5.297 4.320 0.077 0.000 0.300 221 A C -0.318 177.074 177.584 -0.320 0.000 1.048 221 A CA -0.259 51.539 52.037 -0.398 0.000 0.696 221 A CB 1.786 20.617 19.000 -0.282 0.000 1.278 221 A HN 2.193 nan 8.150 nan 0.000 0.405 222 V N -1.209 118.521 119.914 -0.307 0.000 3.158 222 V HA 0.952 5.118 4.120 0.077 0.000 0.311 222 V C -0.936 175.028 176.094 -0.217 0.000 1.181 222 V CA -0.854 61.342 62.300 -0.173 0.000 1.054 222 V CB 1.623 33.428 31.823 -0.030 0.000 1.085 222 V HN 0.901 nan 8.190 nan 0.000 0.446 223 V N 0.999 120.774 119.914 -0.232 0.000 2.525 223 V HA 0.640 4.806 4.120 0.077 0.000 0.299 223 V C -0.589 175.332 176.094 -0.288 0.000 1.034 223 V CA -0.373 61.693 62.300 -0.390 0.000 0.863 223 V CB 1.709 33.091 31.823 -0.734 0.000 0.999 223 V HN 0.806 nan 8.190 nan 0.000 0.423 224 V N 3.533 123.301 119.914 -0.242 0.000 2.495 224 V HA 0.995 5.161 4.120 0.077 0.000 0.298 224 V C 0.437 176.458 176.094 -0.123 0.000 1.031 224 V CA -0.079 62.142 62.300 -0.131 0.000 0.871 224 V CB 1.763 33.540 31.823 -0.078 0.000 0.988 224 V HN 1.044 nan 8.190 nan 0.000 0.432 225 G N 2.354 111.118 108.800 -0.059 0.000 2.703 225 G HA2 0.745 4.751 3.960 0.077 0.000 0.294 225 G HA3 0.745 4.751 3.960 0.077 0.000 0.294 225 G C -0.965 173.943 174.900 0.013 0.000 1.451 225 G CA -0.015 45.074 45.100 -0.018 0.000 0.869 225 G HN 1.014 nan 8.290 nan 0.000 0.516 226 A N 0.402 123.233 122.820 0.019 0.000 2.242 226 A HA 0.721 5.087 4.320 0.077 0.000 0.304 226 A C 0.108 177.716 177.584 0.041 0.000 1.100 226 A CA 0.029 52.083 52.037 0.028 0.000 0.860 226 A CB 0.215 19.228 19.000 0.021 0.000 1.168 226 A HN 1.147 nan 8.150 nan 0.000 0.503 227 D N -0.190 120.234 120.400 0.039 0.000 2.904 227 D HA -0.102 4.584 4.640 0.077 0.000 0.231 227 D C -2.190 174.141 176.300 0.052 0.000 1.185 227 D CA 0.903 54.927 54.000 0.040 0.000 0.783 227 D CB -1.683 39.139 40.800 0.037 0.000 0.961 227 D HN 0.419 nan 8.370 nan 0.000 0.409 228 P HA -0.009 nan 4.420 nan 0.000 0.265 228 P C 0.683 178.011 177.300 0.048 0.000 1.193 228 P CA -0.172 62.966 63.100 0.065 0.000 0.765 228 P CB 0.689 32.421 31.700 0.053 0.000 0.823 229 L N 2.359 123.611 121.223 0.049 0.000 2.500 229 L HA 0.087 4.473 4.340 0.077 0.000 0.272 229 L C 1.350 178.226 176.870 0.009 0.000 1.149 229 L CA -0.101 54.752 54.840 0.022 0.000 0.897 229 L CB -0.391 41.673 42.059 0.007 0.000 1.178 229 L HN 0.465 nan 8.230 nan 0.000 0.473 230 E N 3.067 123.270 120.200 0.005 0.000 2.608 230 E HA 0.006 4.402 4.350 0.077 0.000 0.259 230 E C 1.258 177.852 176.600 -0.010 0.000 0.951 230 E CA 0.891 57.291 56.400 -0.001 0.000 0.945 230 E CB 0.338 30.037 29.700 -0.002 0.000 0.916 230 E HN 0.784 nan 8.360 nan 0.000 0.477 231 G N 3.861 112.655 108.800 -0.011 0.000 2.200 231 G HA2 -0.280 3.726 3.960 0.077 0.000 0.267 231 G HA3 -0.280 3.726 3.960 0.077 0.000 0.267 231 G C 0.590 175.473 174.900 -0.028 0.000 0.993 231 G CA 0.861 45.950 45.100 -0.019 0.000 0.701 231 G HN 0.604 nan 8.290 nan 0.000 0.524 232 I N -1.248 119.305 120.570 -0.029 0.000 3.873 232 I HA 0.251 4.467 4.170 0.077 0.000 0.284 232 I C 0.958 177.050 176.117 -0.042 0.000 1.186 232 I CA 0.026 61.295 61.300 -0.051 0.000 1.362 232 I CB 0.420 38.379 38.000 -0.068 0.000 1.432 232 I HN 0.079 nan 8.210 nan 0.000 0.454 233 E N 2.814 123.012 120.200 -0.003 0.000 2.166 233 E HA 0.324 4.720 4.350 0.077 0.000 0.275 233 E C -0.851 175.777 176.600 0.046 0.000 0.941 233 E CA -0.475 55.956 56.400 0.053 0.000 0.784 233 E CB 1.390 31.164 29.700 0.124 0.000 1.115 233 E HN -0.059 nan 8.360 nan 0.000 0.399 234 K N 3.946 124.373 120.400 0.046 0.000 2.572 234 K HA 0.338 4.704 4.320 0.077 0.000 0.244 234 K C -2.642 173.957 176.600 -0.002 0.000 0.965 234 K CA -2.081 54.212 56.287 0.010 0.000 0.943 234 K CB 1.337 33.830 32.500 -0.012 0.000 1.154 234 K HN 0.308 nan 8.250 nan 0.000 0.447 235 P HA 0.116 nan 4.420 nan 0.000 0.266 235 P C 0.679 177.911 177.300 -0.114 0.000 1.193 235 P CA -0.028 63.054 63.100 -0.030 0.000 0.770 235 P CB 0.712 32.404 31.700 -0.015 0.000 0.836 236 I N 0.454 120.925 120.570 -0.166 0.000 2.628 236 I HA 0.002 4.218 4.170 0.077 0.000 0.255 236 I C 0.228 175.930 176.117 -0.693 0.000 1.119 236 I CA 0.982 62.030 61.300 -0.420 0.000 1.448 236 I CB -0.098 37.669 38.000 -0.389 0.000 1.133 236 I HN 0.284 nan 8.210 nan 0.000 0.438 237 Y N -0.018 120.283 120.300 0.001 0.000 2.609 237 Y HA 0.470 5.070 4.550 0.084 0.000 0.342 237 Y C -0.438 175.477 175.900 0.026 0.000 1.058 237 Y CA -1.303 56.812 58.100 0.025 0.000 1.055 237 Y CB 1.071 39.577 38.460 0.077 0.000 1.292 237 Y HN -0.138 nan 8.280 nan 0.000 0.476 238 E N 1.521 121.852 120.200 0.217 0.000 2.191 238 E HA 0.503 4.899 4.350 0.077 0.000 0.274 238 E C -1.136 175.554 176.600 0.151 0.000 0.948 238 E CA -0.659 55.825 56.400 0.141 0.000 0.802 238 E CB 1.878 31.634 29.700 0.093 0.000 1.137 238 E HN 0.405 nan 8.360 nan 0.000 0.397 239 I N 2.555 123.190 120.570 0.109 0.000 2.337 239 I HA 0.121 4.337 4.170 0.077 0.000 0.291 239 I C 0.828 176.998 176.117 0.089 0.000 1.046 239 I CA 0.086 61.435 61.300 0.081 0.000 1.324 239 I CB 1.127 39.157 38.000 0.049 0.000 1.409 239 I HN 0.667 nan 8.210 nan 0.000 0.494 240 A N 5.459 128.346 122.820 0.111 0.000 2.115 240 A HA 0.703 5.069 4.320 0.077 0.000 0.211 240 A C 0.865 178.475 177.584 0.043 0.000 1.169 240 A CA 0.600 52.711 52.037 0.122 0.000 0.787 240 A CB 0.273 19.418 19.000 0.243 0.000 0.858 240 A HN 0.781 nan 8.150 nan 0.000 0.474 241 A N -1.620 121.209 122.820 0.015 0.000 2.583 241 A HA 0.662 5.028 4.320 0.077 0.000 0.298 241 A C -0.896 176.675 177.584 -0.022 0.000 1.055 241 A CA 0.190 52.218 52.037 -0.014 0.000 0.714 241 A CB 0.108 19.084 19.000 -0.041 0.000 1.277 241 A HN 1.670 nan 8.150 nan 0.000 0.406 242 A N 2.519 125.327 122.820 -0.019 0.000 2.427 242 A HA 0.855 5.221 4.320 0.077 0.000 0.298 242 A C -0.540 177.035 177.584 -0.015 0.000 1.036 242 A CA -0.174 51.851 52.037 -0.020 0.000 0.701 242 A CB 1.038 20.030 19.000 -0.014 0.000 1.250 242 A HN 2.094 nan 8.150 nan 0.000 0.412 243 M N 1.285 120.876 119.600 -0.015 0.000 2.531 243 M HA 0.627 5.153 4.480 0.077 0.000 0.286 243 M C -1.246 175.056 176.300 0.003 0.000 1.232 243 M CA -0.502 54.794 55.300 -0.006 0.000 0.877 243 M CB 1.917 34.511 32.600 -0.011 0.000 1.726 243 M HN 0.736 nan 8.290 nan 0.000 0.463 244 Q N 1.330 121.137 119.800 0.011 0.000 2.306 244 Q HA 0.567 4.953 4.340 0.077 0.000 0.265 244 Q C -1.522 174.483 176.000 0.009 0.000 1.022 244 Q CA -0.330 55.483 55.803 0.017 0.000 0.853 244 Q CB 2.276 31.034 28.738 0.033 0.000 1.327 244 Q HN 0.864 nan 8.270 nan 0.000 0.449 245 E N 1.465 121.667 120.200 0.003 0.000 2.356 245 E HA 0.380 4.776 4.350 0.077 0.000 0.275 245 E C -1.450 175.143 176.600 -0.011 0.000 0.904 245 E CA -0.775 55.624 56.400 -0.001 0.000 0.757 245 E CB 2.430 32.130 29.700 -0.000 0.000 1.232 245 E HN 0.499 nan 8.360 nan 0.000 0.442 246 T N 1.045 115.596 114.554 -0.007 0.000 2.823 246 T HA 0.305 4.701 4.350 0.077 0.000 0.279 246 T C -0.200 174.498 174.700 -0.004 0.000 0.998 246 T CA -0.609 61.486 62.100 -0.010 0.000 0.994 246 T CB 1.314 70.183 68.868 0.002 0.000 0.960 246 T HN 0.119 nan 8.240 nan 0.000 0.448 247 V N 3.107 123.018 119.914 -0.006 0.000 2.432 247 V HA 0.487 4.653 4.120 0.077 0.000 0.271 247 V C 0.923 177.022 176.094 0.009 0.000 1.046 247 V CA -0.996 61.303 62.300 -0.002 0.000 0.945 247 V CB 0.531 32.349 31.823 -0.009 0.000 0.992 247 V HN 1.148 nan 8.190 nan 0.000 0.471 248 A N 4.977 127.803 122.820 0.010 0.000 2.587 248 A HA 0.188 4.554 4.320 0.077 0.000 0.233 248 A C 1.027 178.623 177.584 0.021 0.000 1.049 248 A CA 0.087 52.133 52.037 0.016 0.000 0.754 248 A CB -0.207 18.800 19.000 0.013 0.000 0.977 248 A HN 1.074 nan 8.150 nan 0.000 0.509 249 E N 0.451 120.667 120.200 0.027 0.000 2.269 249 E HA -0.232 4.164 4.350 0.077 0.000 0.223 249 E C 0.442 177.066 176.600 0.040 0.000 1.244 249 E CA 1.106 57.525 56.400 0.032 0.000 0.713 249 E CB -2.454 27.261 29.700 0.025 0.000 1.178 249 E HN 1.250 nan 8.360 nan 0.000 0.370 250 S N -1.589 114.141 115.700 0.050 0.000 2.900 250 S HA 0.003 4.519 4.470 0.077 0.000 0.253 250 S C 1.462 176.120 174.600 0.097 0.000 1.029 250 S CA -0.107 58.130 58.200 0.061 0.000 1.096 250 S CB 0.581 63.805 63.200 0.040 0.000 1.067 250 S HN 0.190 nan 8.310 nan 0.000 0.610 251 Q N 2.099 121.963 119.800 0.106 0.000 2.226 251 Q HA 0.033 4.419 4.340 0.077 0.000 0.204 251 Q C 1.511 177.657 176.000 0.244 0.000 0.975 251 Q CA 2.040 57.935 55.803 0.154 0.000 0.866 251 Q CB -1.505 27.314 28.738 0.134 0.000 0.915 251 Q HN 0.571 nan 8.270 nan 0.000 0.440 252 G N 0.083 108.999 108.800 0.192 0.000 2.985 252 G HA2 0.283 4.289 3.960 0.077 0.000 0.209 252 G HA3 0.283 4.289 3.960 0.077 0.000 0.209 252 G C 1.362 176.447 174.900 0.307 0.000 1.165 252 G CA 0.363 45.585 45.100 0.203 0.000 0.776 252 G HN 0.518 nan 8.290 nan 0.000 0.541 253 A N -0.556 122.424 122.820 0.266 0.000 1.930 253 A HA 0.451 4.817 4.320 0.077 0.000 0.217 253 A C 0.854 178.629 177.584 0.317 0.000 1.175 253 A CA 1.438 53.614 52.037 0.232 0.000 0.627 253 A CB 0.081 19.164 19.000 0.138 0.000 0.815 253 A HN 0.986 nan 8.150 nan 0.000 0.443 254 V N -3.139 116.966 119.914 0.319 0.000 3.036 254 V HA 0.601 4.767 4.120 0.077 0.000 0.280 254 V C -0.350 175.630 176.094 -0.190 0.000 1.497 254 V CA 0.287 62.672 62.300 0.142 0.000 0.982 254 V CB 1.462 33.386 31.823 0.169 0.000 1.171 254 V HN 1.454 nan 8.190 nan 0.000 0.444 255 G N 2.897 111.222 108.800 -0.791 0.000 2.360 255 G HA2 0.804 4.810 3.960 0.077 0.000 0.276 255 G HA3 0.804 4.810 3.960 0.077 0.000 0.276 255 G C -0.156 174.262 174.900 -0.803 0.000 1.256 255 G CA 0.143 44.817 45.100 -0.711 0.000 0.890 255 G HN 2.213 nan 8.290 nan 0.000 0.486 256 G N -1.850 106.706 108.800 -0.407 0.000 2.349 256 G HA2 0.608 4.614 3.960 0.077 0.000 0.294 256 G HA3 0.608 4.614 3.960 0.077 0.000 0.294 256 G C -2.184 172.630 174.900 -0.143 0.000 1.380 256 G CA -0.625 44.322 45.100 -0.254 0.000 0.811 256 G HN 1.013 nan 8.290 nan 0.000 0.519 257 H N -0.738 118.483 119.070 0.252 0.000 2.717 257 H HA 0.580 5.182 4.556 0.077 0.000 0.366 257 H C -1.157 173.920 175.328 -0.419 0.000 1.132 257 H CA -0.723 55.324 56.048 -0.002 0.000 1.180 257 H CB 2.218 31.992 29.762 0.020 0.000 1.678 257 H HN 0.486 nan 8.280 nan 0.000 0.537 258 L N 4.046 124.813 121.223 -0.759 0.000 2.265 258 L HA 0.406 4.792 4.340 0.077 0.000 0.289 258 L C -0.369 176.035 176.870 -0.776 0.000 1.033 258 L CA -0.233 53.905 54.840 -1.170 0.000 0.814 258 L CB 0.003 41.110 42.059 -1.587 0.000 1.203 258 L HN 0.522 nan 8.230 nan 0.000 0.423 259 R N 3.556 123.583 120.500 -0.789 0.000 2.987 259 R HA 0.594 4.980 4.340 0.077 0.000 0.248 259 R C 0.743 176.511 176.300 -0.886 0.000 1.264 259 R CA -0.252 55.303 56.100 -0.908 0.000 1.026 259 R CB 0.380 29.882 30.300 -1.330 0.000 1.286 259 R HN 0.533 nan 8.270 nan 0.000 0.483 260 A N 0.769 123.140 122.820 -0.749 0.000 2.084 260 A HA -0.169 4.197 4.320 0.077 0.000 0.221 260 A C 1.280 178.751 177.584 -0.187 0.000 1.161 260 A CA 1.844 53.626 52.037 -0.424 0.000 0.653 260 A CB -0.771 18.059 19.000 -0.282 0.000 0.802 260 A HN 0.531 nan 8.150 nan 0.000 0.457 261 F N -2.355 117.514 119.950 -0.135 0.000 2.693 261 F HA 0.517 5.090 4.527 0.076 0.000 0.303 261 F C 0.886 176.666 175.800 -0.034 0.000 1.097 261 F CA -0.800 57.156 58.000 -0.074 0.000 1.330 261 F CB -1.131 37.791 39.000 -0.132 0.000 1.067 261 F HN 0.489 nan 8.300 nan 0.000 0.565 262 G N -0.101 108.880 108.800 0.303 0.000 2.418 262 G HA2 -0.221 3.785 3.960 0.077 0.000 0.206 262 G HA3 -0.221 3.785 3.960 0.077 0.000 0.206 262 G C -1.369 173.599 174.900 0.114 0.000 1.202 262 G CA -0.753 44.500 45.100 0.257 0.000 1.061 262 G HN 0.289 nan 8.290 nan 0.000 0.563 263 W N 0.718 122.063 121.300 0.075 0.000 2.365 263 W HA 0.635 5.343 4.660 0.080 0.000 0.316 263 W C 0.488 176.774 176.519 -0.388 0.000 1.164 263 W CA 0.404 57.618 57.345 -0.219 0.000 1.204 263 W CB 2.076 31.309 29.460 -0.378 0.000 1.213 263 W HN 0.565 nan 8.180 nan 0.000 0.539 264 T N 4.370 118.819 114.554 -0.174 0.000 2.848 264 T HA 0.598 4.994 4.350 0.077 0.000 0.285 264 T C -1.130 173.275 174.700 -0.492 0.000 0.995 264 T CA -0.518 61.413 62.100 -0.281 0.000 0.970 264 T CB 0.228 69.078 68.868 -0.029 0.000 0.976 264 T HN 0.109 nan 8.240 nan 0.000 0.441 265 F N 3.947 123.740 119.950 -0.263 0.000 2.523 265 F HA 0.724 5.298 4.527 0.078 0.000 0.329 265 F C -0.304 175.392 175.800 -0.173 0.000 1.061 265 F CA -0.891 56.821 58.000 -0.479 0.000 0.967 265 F CB 1.361 39.661 39.000 -1.166 0.000 1.218 265 F HN 0.603 nan 8.300 nan 0.000 0.480 266 Y N 0.437 120.876 120.300 0.231 0.000 2.581 266 Y HA 0.823 5.419 4.550 0.078 0.000 0.345 266 Y C -1.588 174.548 175.900 0.394 0.000 1.036 266 Y CA -2.720 55.515 58.100 0.226 0.000 1.042 266 Y CB 1.524 40.032 38.460 0.080 0.000 1.289 266 Y HN 0.524 nan 8.280 nan 0.000 0.471 267 F N 0.085 120.334 119.950 0.499 0.000 2.654 267 F HA 0.779 5.352 4.527 0.078 0.000 0.308 267 F C -2.160 173.795 175.800 0.257 0.000 1.108 267 F CA -1.786 56.417 58.000 0.339 0.000 0.957 267 F CB 1.118 40.245 39.000 0.212 0.000 1.309 267 F HN 0.577 nan 8.300 nan 0.000 0.446 268 L N 2.643 124.115 121.223 0.415 0.000 2.375 268 L HA 0.379 4.765 4.340 0.077 0.000 0.271 268 L C 1.024 178.134 176.870 0.401 0.000 1.107 268 L CA -0.701 54.305 54.840 0.276 0.000 0.806 268 L CB 0.733 42.903 42.059 0.185 0.000 1.146 268 L HN 0.685 nan 8.230 nan 0.000 0.447 269 N N 1.051 119.926 118.700 0.291 0.000 2.223 269 N HA -0.151 4.635 4.740 0.077 0.000 0.185 269 N C 1.268 176.864 175.510 0.144 0.000 1.016 269 N CA 0.899 54.109 53.050 0.267 0.000 0.863 269 N CB 0.033 38.630 38.487 0.184 0.000 0.983 269 N HN 0.597 nan 8.380 nan 0.000 0.429 270 Q N 0.529 120.395 119.800 0.109 0.000 2.282 270 Q HA 0.045 4.431 4.340 0.077 0.000 0.205 270 Q C 1.712 177.729 176.000 0.029 0.000 0.915 270 Q CA -0.086 55.747 55.803 0.051 0.000 0.949 270 Q CB -0.498 28.262 28.738 0.037 0.000 1.035 270 Q HN 0.248 nan 8.270 nan 0.000 0.484 271 L N 2.023 123.280 121.223 0.057 0.000 2.021 271 L HA -0.117 4.269 4.340 0.077 0.000 0.215 271 L C -0.886 175.934 176.870 -0.083 0.000 1.074 271 L CA 2.176 57.024 54.840 0.014 0.000 0.760 271 L CB -1.430 40.656 42.059 0.046 0.000 0.889 271 L HN 0.088 nan 8.230 nan 0.000 0.433 272 P HA -0.171 nan 4.420 nan 0.000 0.215 272 P C 1.604 178.809 177.300 -0.158 0.000 1.157 272 P CA 2.157 65.156 63.100 -0.169 0.000 0.868 272 P CB -0.262 31.348 31.700 -0.150 0.000 0.788 273 A N -0.590 122.168 122.820 -0.104 0.000 1.883 273 A HA -0.206 4.160 4.320 0.077 0.000 0.217 273 A C 2.227 179.754 177.584 -0.095 0.000 1.186 273 A CA 1.736 53.719 52.037 -0.090 0.000 0.624 273 A CB -1.737 17.231 19.000 -0.052 0.000 0.822 273 A HN 0.112 nan 8.150 nan 0.000 0.444 274 I N -0.231 120.293 120.570 -0.076 0.000 2.208 274 I HA -0.291 3.925 4.170 0.077 0.000 0.245 274 I C 2.326 178.374 176.117 -0.115 0.000 1.097 274 I CA 1.400 62.660 61.300 -0.068 0.000 1.363 274 I CB -0.357 37.627 38.000 -0.028 0.000 1.051 274 I HN 0.345 nan 8.210 nan 0.000 0.413 275 I N 0.650 121.109 120.570 -0.186 0.000 2.090 275 I HA -0.303 3.913 4.170 0.077 0.000 0.236 275 I C 2.845 178.806 176.117 -0.259 0.000 1.064 275 I CA 1.510 62.634 61.300 -0.293 0.000 1.324 275 I CB -0.662 37.007 38.000 -0.553 0.000 1.044 275 I HN 0.180 nan 8.210 nan 0.000 0.399 276 A N 0.490 123.157 122.820 -0.254 0.000 1.917 276 A HA -0.271 4.095 4.320 0.077 0.000 0.219 276 A C 1.883 179.369 177.584 -0.163 0.000 1.182 276 A CA 2.318 54.222 52.037 -0.221 0.000 0.633 276 A CB -0.716 18.159 19.000 -0.208 0.000 0.819 276 A HN 0.406 nan 8.150 nan 0.000 0.448 277 D N -0.141 120.185 120.400 -0.124 0.000 2.264 277 D HA -0.057 4.629 4.640 0.077 0.000 0.208 277 D C 0.871 177.128 176.300 -0.072 0.000 0.966 277 D CA 0.786 54.736 54.000 -0.083 0.000 0.864 277 D CB -0.166 40.598 40.800 -0.060 0.000 0.933 277 D HN 0.452 nan 8.370 nan 0.000 0.499 278 N N -0.051 118.596 118.700 -0.088 0.000 2.204 278 N HA 0.036 4.822 4.740 0.077 0.000 0.219 278 N C 1.097 176.566 175.510 -0.069 0.000 1.151 278 N CA -0.099 52.912 53.050 -0.065 0.000 0.867 278 N CB 0.954 39.408 38.487 -0.056 0.000 1.043 278 N HN 0.079 nan 8.380 nan 0.000 0.516 279 L N 0.891 122.055 121.223 -0.100 0.000 2.270 279 L HA 0.182 4.568 4.340 0.077 0.000 0.210 279 L C 2.281 179.101 176.870 -0.083 0.000 1.104 279 L CA 0.962 55.743 54.840 -0.099 0.000 0.804 279 L CB -0.841 41.126 42.059 -0.153 0.000 0.937 279 L HN 0.110 nan 8.230 nan 0.000 0.450 280 G N -0.582 108.175 108.800 -0.072 0.000 2.553 280 G HA2 -0.361 3.645 3.960 0.077 0.000 0.218 280 G HA3 -0.361 3.645 3.960 0.077 0.000 0.218 280 G C 1.840 176.774 174.900 0.057 0.000 1.195 280 G CA 1.047 46.145 45.100 -0.004 0.000 0.779 280 G HN 0.275 nan 8.290 nan 0.000 0.577 281 R N 0.069 120.591 120.500 0.036 0.000 2.083 281 R HA -0.054 4.332 4.340 0.077 0.000 0.237 281 R C 3.161 179.482 176.300 0.036 0.000 1.137 281 R CA 1.641 57.766 56.100 0.040 0.000 0.951 281 R CB -0.383 29.929 30.300 0.020 0.000 0.851 281 R HN 0.362 nan 8.270 nan 0.000 0.434 282 S N 0.734 116.444 115.700 0.017 0.000 2.370 282 S HA -0.124 4.392 4.470 0.077 0.000 0.226 282 S C 1.886 176.497 174.600 0.018 0.000 1.033 282 S CA 1.155 59.361 58.200 0.010 0.000 1.011 282 S CB -0.197 63.005 63.200 0.003 0.000 0.852 282 S HN 0.200 nan 8.310 nan 0.000 0.457 283 L N 1.036 122.276 121.223 0.029 0.000 2.056 283 L HA -0.094 4.292 4.340 0.077 0.000 0.207 283 L C 2.565 179.551 176.870 0.193 0.000 1.078 283 L CA 1.228 56.109 54.840 0.068 0.000 0.749 283 L CB -0.531 41.497 42.059 -0.052 0.000 0.901 283 L HN 0.288 nan 8.230 nan 0.000 0.433 284 E N -0.187 120.156 120.200 0.239 0.000 2.077 284 E HA -0.213 4.183 4.350 0.077 0.000 0.193 284 E C 2.389 179.025 176.600 0.060 0.000 0.989 284 E CA 0.980 57.489 56.400 0.182 0.000 0.800 284 E CB -0.013 29.779 29.700 0.153 0.000 0.746 284 E HN 0.312 nan 8.360 nan 0.000 0.452 285 R N 0.007 120.529 120.500 0.038 0.000 2.096 285 R HA -0.078 4.308 4.340 0.077 0.000 0.235 285 R C 2.264 178.546 176.300 -0.029 0.000 1.127 285 R CA 1.060 57.159 56.100 -0.001 0.000 0.968 285 R CB -0.175 30.125 30.300 -0.001 0.000 0.861 285 R HN 0.117 nan 8.270 nan 0.000 0.440 286 A N 0.547 123.351 122.820 -0.028 0.000 1.897 286 A HA -0.044 4.322 4.320 0.077 0.000 0.215 286 A C 1.941 179.454 177.584 -0.118 0.000 1.181 286 A CA 1.015 53.010 52.037 -0.070 0.000 0.620 286 A CB -0.069 18.885 19.000 -0.076 0.000 0.821 286 A HN 0.194 nan 8.150 nan 0.000 0.443 287 L N -1.938 119.230 121.223 -0.091 0.000 2.672 287 L HA 0.240 4.626 4.340 0.077 0.000 0.236 287 L C 2.641 179.408 176.870 -0.171 0.000 1.092 287 L CA 0.571 55.317 54.840 -0.156 0.000 0.887 287 L CB -0.191 41.819 42.059 -0.080 0.000 1.168 287 L HN 0.297 nan 8.230 nan 0.000 0.502 288 A N 1.641 124.395 122.820 -0.111 0.000 1.940 288 A HA -0.082 4.284 4.320 0.077 0.000 0.219 288 A C -0.087 177.415 177.584 -0.138 0.000 1.176 288 A CA 1.424 53.392 52.037 -0.116 0.000 0.631 288 A CB -1.724 17.233 19.000 -0.073 0.000 0.814 288 A HN 0.297 nan 8.150 nan 0.000 0.446 289 P HA -0.051 nan 4.420 nan 0.000 0.236 289 P C 0.473 177.645 177.300 -0.213 0.000 1.172 289 P CA 0.816 63.824 63.100 -0.154 0.000 0.759 289 P CB -0.134 31.477 31.700 -0.147 0.000 0.843 290 L N -2.151 118.901 121.223 -0.284 0.000 2.906 290 L HA 0.409 4.795 4.340 0.077 0.000 0.255 290 L C 1.246 177.976 176.870 -0.235 0.000 1.166 290 L CA 0.165 54.781 54.840 -0.374 0.000 0.977 290 L CB -0.427 41.180 42.059 -0.754 0.000 1.313 290 L HN -0.039 nan 8.230 nan 0.000 0.549 291 G N 1.205 109.904 108.800 -0.168 0.000 2.249 291 G HA2 -0.253 3.753 3.960 0.077 0.000 0.273 291 G HA3 -0.253 3.753 3.960 0.077 0.000 0.273 291 G C 0.190 175.021 174.900 -0.115 0.000 1.036 291 G CA 0.137 45.167 45.100 -0.116 0.000 0.824 291 G HN 0.134 nan 8.290 nan 0.000 0.504 292 V N 1.915 121.737 119.914 -0.153 0.000 2.446 292 V HA 0.145 4.311 4.120 0.077 0.000 0.276 292 V C 1.915 177.899 176.094 -0.183 0.000 1.030 292 V CA 0.505 62.721 62.300 -0.140 0.000 1.033 292 V CB 0.749 32.483 31.823 -0.148 0.000 0.993 292 V HN 0.616 nan 8.190 nan 0.000 0.477 293 R N 3.731 124.141 120.500 -0.148 0.000 2.112 293 R HA 0.234 4.620 4.340 0.077 0.000 0.216 293 R C 0.199 176.341 176.300 -0.264 0.000 1.080 293 R CA 0.305 56.298 56.100 -0.178 0.000 0.996 293 R CB 0.260 30.497 30.300 -0.106 0.000 0.902 293 R HN 0.568 nan 8.270 nan 0.000 0.449 294 E N -0.278 119.796 120.200 -0.210 0.000 2.320 294 E HA 0.157 4.553 4.350 0.077 0.000 0.264 294 E C 0.413 176.934 176.600 -0.132 0.000 0.923 294 E CA -0.738 55.523 56.400 -0.232 0.000 0.796 294 E CB 0.795 30.458 29.700 -0.061 0.000 1.262 294 E HN 0.074 nan 8.360 nan 0.000 0.428 295 W N 0.685 122.064 121.300 0.131 0.000 2.436 295 W HA -0.009 4.689 4.660 0.065 0.000 0.284 295 W C 1.515 178.236 176.519 0.336 0.000 1.225 295 W CA 0.036 57.536 57.345 0.258 0.000 1.271 295 W CB 0.130 29.740 29.460 0.250 0.000 1.114 295 W HN 0.346 nan 8.180 nan 0.000 0.559 296 N N 0.540 119.487 118.700 0.413 0.000 2.521 296 N HA -0.095 4.691 4.740 0.077 0.000 0.188 296 N C 0.264 175.934 175.510 0.268 0.000 1.146 296 N CA 0.875 54.119 53.050 0.325 0.000 0.893 296 N CB -0.239 38.367 38.487 0.197 0.000 0.975 296 N HN 0.203 nan 8.380 nan 0.000 0.451 297 D N 0.602 121.138 120.400 0.227 0.000 2.349 297 D HA -0.005 4.681 4.640 0.077 0.000 0.224 297 D C 0.787 177.203 176.300 0.192 0.000 1.029 297 D CA 0.292 54.394 54.000 0.170 0.000 0.879 297 D CB 0.457 41.318 40.800 0.101 0.000 0.906 297 D HN 0.122 nan 8.370 nan 0.000 0.528 298 V N -1.861 118.186 119.914 0.220 0.000 3.074 298 V HA 0.660 4.826 4.120 0.077 0.000 0.314 298 V C -0.163 176.018 176.094 0.144 0.000 1.117 298 V CA -1.390 60.958 62.300 0.080 0.000 1.014 298 V CB 1.477 33.179 31.823 -0.202 0.000 1.057 298 V HN -0.058 nan 8.190 nan 0.000 0.438 299 F N -0.157 119.804 119.950 0.017 0.000 2.370 299 F HA 0.900 5.471 4.527 0.073 0.000 0.319 299 F C -1.016 174.710 175.800 -0.122 0.000 1.129 299 F CA -1.312 56.738 58.000 0.084 0.000 1.109 299 F CB 0.789 39.840 39.000 0.084 0.000 1.262 299 F HN 0.555 nan 8.300 nan 0.000 0.534 300 W N 1.195 122.630 121.300 0.225 0.000 2.900 300 W HA 0.616 5.350 4.660 0.123 0.000 0.336 300 W C -1.890 174.692 176.519 0.105 0.000 1.064 300 W CA -1.065 56.323 57.345 0.072 0.000 1.237 300 W CB 1.987 31.465 29.460 0.030 0.000 1.391 300 W HN 0.379 nan 8.180 nan 0.000 0.468 301 V N 3.763 123.816 119.914 0.232 0.000 2.304 301 V HA 0.767 4.933 4.120 0.077 0.000 0.278 301 V C -0.019 176.140 176.094 0.109 0.000 1.018 301 V CA -0.863 61.521 62.300 0.139 0.000 0.814 301 V CB 0.613 32.455 31.823 0.032 0.000 1.021 301 V HN 0.603 nan 8.190 nan 0.000 0.440 302 A N 3.335 126.228 122.820 0.122 0.000 2.331 302 A HA 0.585 4.951 4.320 0.077 0.000 0.320 302 A C -0.231 177.361 177.584 0.013 0.000 1.138 302 A CA -0.605 51.490 52.037 0.097 0.000 0.790 302 A CB 0.644 19.724 19.000 0.133 0.000 1.206 302 A HN 0.898 nan 8.150 nan 0.000 0.470 303 H N 3.800 122.768 119.070 -0.170 0.000 3.004 303 H HA 0.097 4.697 4.556 0.074 0.000 0.316 303 H C -1.828 173.397 175.328 -0.171 0.000 1.014 303 H CA -0.874 55.014 56.048 -0.267 0.000 1.454 303 H CB 1.198 30.639 29.762 -0.534 0.000 1.472 303 H HN 0.328 nan 8.280 nan 0.000 0.571 304 P HA 0.010 nan 4.420 nan 0.000 0.220 304 P C 1.140 178.223 177.300 -0.361 0.000 1.152 304 P CA 1.555 64.427 63.100 -0.380 0.000 0.812 304 P CB 0.336 31.886 31.700 -0.249 0.000 0.792 305 G N 0.660 109.129 108.800 -0.553 0.000 5.059 305 G HA2 -0.330 3.676 3.960 0.077 0.000 0.336 305 G HA3 -0.330 3.676 3.960 0.077 0.000 0.336 305 G C 0.239 175.012 174.900 -0.211 0.000 1.364 305 G CA 1.023 46.111 45.100 -0.021 0.000 1.020 305 G HN 0.713 nan 8.290 nan 0.000 0.807 306 N N -2.601 115.840 118.700 -0.432 0.000 3.308 306 N HA 0.261 5.047 4.740 0.077 0.000 0.276 306 N C 0.392 175.471 175.510 -0.719 0.000 1.533 306 N CA 0.251 52.802 53.050 -0.831 0.000 0.878 306 N CB -0.189 38.059 38.487 -0.398 0.000 1.566 306 N HN 0.462 nan 8.380 nan 0.000 0.546 307 W N 0.279 121.094 121.300 -0.809 0.000 2.355 307 W HA -0.051 4.657 4.660 0.080 0.000 0.309 307 W C 1.647 178.003 176.519 -0.272 0.000 1.206 307 W CA 2.673 59.767 57.345 -0.419 0.000 1.284 307 W CB -0.450 28.917 29.460 -0.156 0.000 1.145 307 W HN 0.736 nan 8.180 nan 0.000 0.502 308 A N 0.478 123.259 122.820 -0.065 0.000 1.972 308 A HA -0.183 4.183 4.320 0.077 0.000 0.219 308 A C 1.947 179.406 177.584 -0.209 0.000 1.169 308 A CA 1.776 53.747 52.037 -0.110 0.000 0.635 308 A CB -0.965 17.991 19.000 -0.074 0.000 0.810 308 A HN 0.346 nan 8.150 nan 0.000 0.446 309 I N -0.505 119.916 120.570 -0.247 0.000 2.286 309 I HA -0.214 4.002 4.170 0.077 0.000 0.245 309 I C 2.245 178.190 176.117 -0.287 0.000 1.104 309 I CA 1.026 62.171 61.300 -0.259 0.000 1.397 309 I CB -0.355 37.512 38.000 -0.223 0.000 1.072 309 I HN 0.290 nan 8.210 nan 0.000 0.417 310 I N 0.906 121.269 120.570 -0.344 0.000 2.127 310 I HA -0.340 3.876 4.170 0.077 0.000 0.241 310 I C 2.152 178.033 176.117 -0.394 0.000 1.075 310 I CA 1.546 62.614 61.300 -0.387 0.000 1.334 310 I CB -0.555 37.126 38.000 -0.532 0.000 1.040 310 I HN 0.231 nan 8.210 nan 0.000 0.405 311 D N 0.969 121.108 120.400 -0.434 0.000 2.123 311 D HA -0.172 4.514 4.640 0.077 0.000 0.196 311 D C 2.223 178.375 176.300 -0.247 0.000 0.992 311 D CA 1.651 55.448 54.000 -0.338 0.000 0.833 311 D CB -0.204 40.426 40.800 -0.284 0.000 0.954 311 D HN 0.387 nan 8.370 nan 0.000 0.455 312 A N 0.303 122.984 122.820 -0.232 0.000 1.930 312 A HA -0.117 4.249 4.320 0.077 0.000 0.217 312 A C 2.369 179.815 177.584 -0.229 0.000 1.175 312 A CA 0.841 52.758 52.037 -0.201 0.000 0.627 312 A CB -0.589 18.298 19.000 -0.189 0.000 0.815 312 A HN 0.195 nan 8.150 nan 0.000 0.443 313 I N -0.802 119.604 120.570 -0.274 0.000 2.163 313 I HA -0.229 3.987 4.170 0.077 0.000 0.240 313 I C 2.554 178.467 176.117 -0.341 0.000 1.081 313 I CA 1.694 62.808 61.300 -0.312 0.000 1.353 313 I CB -0.288 37.522 38.000 -0.317 0.000 1.054 313 I HN 0.510 nan 8.210 nan 0.000 0.407 314 E N 1.232 121.234 120.200 -0.330 0.000 2.085 314 E HA -0.281 4.115 4.350 0.077 0.000 0.194 314 E C 2.233 178.697 176.600 -0.228 0.000 0.994 314 E CA 1.508 57.722 56.400 -0.310 0.000 0.801 314 E CB -0.051 29.480 29.700 -0.283 0.000 0.743 314 E HN 0.493 nan 8.360 nan 0.000 0.453 315 A N 0.802 123.507 122.820 -0.193 0.000 1.898 315 A HA -0.179 4.187 4.320 0.077 0.000 0.216 315 A C 2.099 179.611 177.584 -0.120 0.000 1.181 315 A CA 1.747 53.703 52.037 -0.134 0.000 0.620 315 A CB -0.367 18.564 19.000 -0.114 0.000 0.819 315 A HN 0.093 nan 8.150 nan 0.000 0.442 316 K N 0.005 120.312 120.400 -0.155 0.000 2.025 316 K HA 0.054 4.420 4.320 0.077 0.000 0.207 316 K C 1.332 177.856 176.600 -0.126 0.000 1.049 316 K CA 1.340 57.546 56.287 -0.134 0.000 0.933 316 K CB -0.369 32.030 32.500 -0.168 0.000 0.714 316 K HN 0.456 nan 8.250 nan 0.000 0.438 317 L N 0.981 122.069 121.223 -0.226 0.000 2.653 317 L HA 0.174 4.560 4.340 0.077 0.000 0.231 317 L C -0.195 176.660 176.870 -0.025 0.000 1.153 317 L CA -0.141 54.552 54.840 -0.246 0.000 0.933 317 L CB -0.168 41.478 42.059 -0.687 0.000 1.175 317 L HN 0.235 nan 8.230 nan 0.000 0.473 318 Q N 1.139 120.915 119.800 -0.039 0.000 2.435 318 Q HA -0.183 4.203 4.340 0.077 0.000 0.312 318 Q C -0.328 175.672 176.000 0.000 0.000 1.333 318 Q CA 0.827 56.633 55.803 0.004 0.000 0.883 318 Q CB -1.624 27.157 28.738 0.072 0.000 1.170 318 Q HN 0.550 nan 8.270 nan 0.000 0.443 319 L N 0.379 121.543 121.223 -0.099 0.000 2.399 319 L HA 0.325 4.711 4.340 0.077 0.000 0.266 319 L C 1.162 177.982 176.870 -0.083 0.000 1.114 319 L CA -0.363 54.406 54.840 -0.117 0.000 0.804 319 L CB 1.118 42.981 42.059 -0.328 0.000 1.146 319 L HN 0.188 nan 8.230 nan 0.000 0.451 320 S N 0.748 116.426 115.700 -0.036 0.000 2.601 320 S HA 0.289 4.805 4.470 0.077 0.000 0.271 320 S C -1.925 172.647 174.600 -0.046 0.000 1.305 320 S CA -1.247 56.939 58.200 -0.023 0.000 1.022 320 S CB 1.247 64.456 63.200 0.014 0.000 0.940 320 S HN 0.408 nan 8.310 nan 0.000 0.525 321 P HA -0.219 nan 4.420 nan 0.000 0.218 321 P C 1.135 178.419 177.300 -0.027 0.000 1.150 321 P CA 1.696 64.766 63.100 -0.049 0.000 0.841 321 P CB -0.143 31.545 31.700 -0.019 0.000 0.784 322 D N -0.591 119.812 120.400 0.004 0.000 2.178 322 D HA -0.190 4.496 4.640 0.077 0.000 0.201 322 D C 1.450 177.778 176.300 0.047 0.000 0.980 322 D CA 1.318 55.338 54.000 0.033 0.000 0.842 322 D CB -0.648 40.182 40.800 0.050 0.000 0.948 322 D HN 0.038 nan 8.370 nan 0.000 0.472 323 K N -0.263 120.153 120.400 0.025 0.000 2.097 323 K HA -0.031 4.335 4.320 0.077 0.000 0.206 323 K C 1.694 178.311 176.600 0.028 0.000 1.049 323 K CA 0.492 56.812 56.287 0.055 0.000 0.933 323 K CB -0.262 32.184 32.500 -0.089 0.000 0.717 323 K HN 0.259 nan 8.250 nan 0.000 0.442 324 L N 0.610 121.795 121.223 -0.062 0.000 2.766 324 L HA 0.101 4.487 4.340 0.077 0.000 0.242 324 L C 1.655 178.506 176.870 -0.033 0.000 1.136 324 L CA 0.469 55.263 54.840 -0.077 0.000 0.933 324 L CB -0.088 41.849 42.059 -0.203 0.000 1.241 324 L HN 0.044 nan 8.230 nan 0.000 0.522 325 S N -1.781 113.925 115.700 0.011 0.000 2.399 325 S HA -0.193 4.323 4.470 0.077 0.000 0.231 325 S C 2.004 176.682 174.600 0.131 0.000 1.022 325 S CA 1.494 59.731 58.200 0.062 0.000 0.983 325 S CB -0.973 62.266 63.200 0.066 0.000 0.803 325 S HN 0.554 nan 8.310 nan 0.000 0.480 326 T N 0.884 115.512 114.554 0.123 0.000 2.803 326 T HA 0.050 4.446 4.350 0.077 0.000 0.269 326 T C 1.949 176.762 174.700 0.190 0.000 1.052 326 T CA 1.153 63.351 62.100 0.163 0.000 1.136 326 T CB -0.779 68.174 68.868 0.141 0.000 0.864 326 T HN 0.565 nan 8.240 nan 0.000 0.467 327 A N 1.746 124.641 122.820 0.125 0.000 1.930 327 A HA 0.091 4.457 4.320 0.077 0.000 0.215 327 A C 2.600 180.267 177.584 0.139 0.000 1.176 327 A CA 0.786 52.879 52.037 0.094 0.000 0.632 327 A CB -0.458 18.547 19.000 0.009 0.000 0.819 327 A HN 0.461 nan 8.150 nan 0.000 0.445 328 R N -1.458 119.115 120.500 0.121 0.000 2.062 328 R HA -0.142 4.244 4.340 0.077 0.000 0.231 328 R C 2.245 178.773 176.300 0.379 0.000 1.136 328 R CA 1.663 57.898 56.100 0.227 0.000 0.948 328 R CB -0.643 29.718 30.300 0.103 0.000 0.845 328 R HN 0.764 nan 8.270 nan 0.000 0.430 329 H N 0.744 119.951 119.070 0.228 0.000 2.319 329 H HA -0.122 4.479 4.556 0.076 0.000 0.297 329 H C 1.914 177.400 175.328 0.264 0.000 1.097 329 H CA 2.144 58.325 56.048 0.221 0.000 1.285 329 H CB -0.129 29.743 29.762 0.182 0.000 1.368 329 H HN -0.076 nan 8.280 nan 0.000 0.495 330 V N 0.138 120.240 119.914 0.313 0.000 2.307 330 V HA -0.216 3.950 4.120 0.077 0.000 0.245 330 V C 2.302 178.551 176.094 0.259 0.000 1.045 330 V CA 1.854 64.337 62.300 0.306 0.000 1.024 330 V CB -0.912 31.052 31.823 0.235 0.000 0.651 330 V HN 0.414 nan 8.190 nan 0.000 0.449 331 F N 1.606 121.621 119.950 0.108 0.000 2.095 331 F HA -0.239 4.334 4.527 0.076 0.000 0.298 331 F C 2.448 178.287 175.800 0.065 0.000 1.104 331 F CA 2.377 60.427 58.000 0.084 0.000 1.232 331 F CB -0.722 38.348 39.000 0.116 0.000 0.987 331 F HN 0.119 nan 8.300 nan 0.000 0.475 332 T N 0.065 114.647 114.554 0.046 0.000 2.720 332 T HA -0.171 4.225 4.350 0.077 0.000 0.268 332 T C 1.650 176.193 174.700 -0.262 0.000 1.037 332 T CA 1.705 63.719 62.100 -0.144 0.000 1.144 332 T CB -0.221 68.640 68.868 -0.011 0.000 0.864 332 T HN 0.290 nan 8.240 nan 0.000 0.444 333 E N -0.504 119.553 120.200 -0.239 0.000 2.442 333 E HA 0.085 4.481 4.350 0.077 0.000 0.195 333 E C 0.566 176.847 176.600 -0.532 0.000 1.030 333 E CA 0.622 56.780 56.400 -0.403 0.000 0.869 333 E CB 0.295 29.677 29.700 -0.530 0.000 0.857 333 E HN 0.666 nan 8.360 nan 0.000 0.505 334 Y N -1.035 119.168 120.300 -0.161 0.000 2.491 334 Y HA 0.289 4.887 4.550 0.080 0.000 0.276 334 Y C 1.126 176.893 175.900 -0.222 0.000 1.041 334 Y CA 0.180 58.208 58.100 -0.121 0.000 1.191 334 Y CB 1.067 39.416 38.460 -0.185 0.000 1.365 334 Y HN 0.046 nan 8.280 nan 0.000 0.566 335 G N 1.717 110.369 108.800 -0.246 0.000 2.741 335 G HA2 -0.293 3.713 3.960 0.077 0.000 0.222 335 G HA3 -0.293 3.713 3.960 0.077 0.000 0.222 335 G C -0.734 174.122 174.900 -0.072 0.000 1.364 335 G CA -0.379 44.498 45.100 -0.370 0.000 0.866 335 G HN 0.264 nan 8.290 nan 0.000 0.555 336 N N 0.271 119.066 118.700 0.158 0.000 2.408 336 N HA 0.413 5.199 4.740 0.077 0.000 0.257 336 N C 0.912 176.429 175.510 0.012 0.000 1.064 336 N CA -0.222 52.978 53.050 0.251 0.000 0.952 336 N CB 0.485 39.277 38.487 0.508 0.000 1.093 336 N HN 0.486 nan 8.380 nan 0.000 0.490 337 M N 2.747 122.306 119.600 -0.068 0.000 2.738 337 M HA 0.045 4.571 4.480 0.077 0.000 0.295 337 M C 0.251 176.452 176.300 -0.165 0.000 1.266 337 M CA -0.272 54.935 55.300 -0.154 0.000 0.985 337 M CB -0.075 32.397 32.600 -0.214 0.000 1.365 337 M HN 0.552 nan 8.290 nan 0.000 0.492 338 Q N -0.562 119.100 119.800 -0.231 0.000 1.795 338 Q HA -0.336 4.050 4.340 0.077 0.000 0.404 338 Q C 1.514 177.418 176.000 -0.161 0.000 0.847 338 Q CA 2.505 58.155 55.803 -0.256 0.000 0.799 338 Q CB -1.548 26.914 28.738 -0.460 0.000 3.822 338 Q HN 0.605 nan 8.270 nan 0.000 0.742 339 S N -0.386 115.196 115.700 -0.198 0.000 2.423 339 S HA -0.184 4.332 4.470 0.077 0.000 0.238 339 S C 1.765 176.400 174.600 0.059 0.000 1.028 339 S CA 1.770 59.893 58.200 -0.129 0.000 1.000 339 S CB -0.584 62.549 63.200 -0.112 0.000 0.797 339 S HN 0.762 nan 8.310 nan 0.000 0.487 340 A N 1.422 124.307 122.820 0.108 0.000 2.016 340 A HA 0.085 4.451 4.320 0.077 0.000 0.217 340 A C 2.346 180.149 177.584 0.365 0.000 1.162 340 A CA 1.509 53.720 52.037 0.290 0.000 0.662 340 A CB -1.355 17.804 19.000 0.265 0.000 0.812 340 A HN 0.622 nan 8.150 nan 0.000 0.450 341 T N -0.437 114.225 114.554 0.181 0.000 2.720 341 T HA -0.178 4.218 4.350 0.077 0.000 0.268 341 T C 1.803 176.615 174.700 0.186 0.000 1.037 341 T CA 1.471 63.650 62.100 0.131 0.000 1.144 341 T CB -0.714 68.215 68.868 0.102 0.000 0.864 341 T HN 0.185 nan 8.240 nan 0.000 0.444 342 V N 0.497 120.469 119.914 0.098 0.000 2.392 342 V HA -0.224 3.942 4.120 0.077 0.000 0.249 342 V C 2.078 178.097 176.094 -0.124 0.000 1.059 342 V CA 1.639 63.894 62.300 -0.075 0.000 1.051 342 V CB -0.704 30.977 31.823 -0.237 0.000 0.658 342 V HN 0.547 nan 8.190 nan 0.000 0.455 343 Y N -0.895 119.482 120.300 0.129 0.000 2.224 343 Y HA -0.155 4.442 4.550 0.079 0.000 0.289 343 Y C 2.135 178.062 175.900 0.045 0.000 1.146 343 Y CA 2.116 60.255 58.100 0.065 0.000 1.182 343 Y CB -0.727 37.738 38.460 0.007 0.000 0.983 343 Y HN 0.302 nan 8.280 nan 0.000 0.524 344 F N -1.227 118.764 119.950 0.067 0.000 2.146 344 F HA -0.185 4.387 4.527 0.074 0.000 0.298 344 F C 2.331 178.144 175.800 0.023 0.000 1.096 344 F CA 1.067 59.053 58.000 -0.023 0.000 1.275 344 F CB -1.056 37.837 39.000 -0.177 0.000 1.008 344 F HN -0.217 nan 8.300 nan 0.000 0.480 345 V N 0.071 120.129 119.914 0.240 0.000 2.295 345 V HA -0.373 3.793 4.120 0.077 0.000 0.246 345 V C 2.465 178.638 176.094 0.132 0.000 1.049 345 V CA 2.075 64.475 62.300 0.168 0.000 1.024 345 V CB -0.609 31.283 31.823 0.115 0.000 0.648 345 V HN 0.379 nan 8.190 nan 0.000 0.447 346 M N -0.059 119.598 119.600 0.094 0.000 2.108 346 M HA -0.237 4.289 4.480 0.077 0.000 0.261 346 M C 1.989 178.377 176.300 0.146 0.000 1.066 346 M CA 2.471 57.832 55.300 0.102 0.000 1.107 346 M CB -0.366 32.275 32.600 0.068 0.000 1.356 346 M HN 0.405 nan 8.290 nan 0.000 0.406 347 D N 0.051 120.517 120.400 0.110 0.000 2.084 347 D HA -0.232 4.454 4.640 0.077 0.000 0.194 347 D C 1.785 178.134 176.300 0.082 0.000 0.990 347 D CA 1.683 55.725 54.000 0.070 0.000 0.826 347 D CB -0.119 40.674 40.800 -0.011 0.000 0.971 347 D HN 0.382 nan 8.370 nan 0.000 0.453 348 E N -0.360 119.909 120.200 0.116 0.000 2.130 348 E HA -0.170 4.226 4.350 0.077 0.000 0.196 348 E C 1.988 178.634 176.600 0.077 0.000 0.998 348 E CA 0.777 57.245 56.400 0.114 0.000 0.806 348 E CB -0.523 29.286 29.700 0.182 0.000 0.738 348 E HN 0.335 nan 8.360 nan 0.000 0.459 349 L N 0.915 122.196 121.223 0.096 0.000 2.005 349 L HA -0.104 4.282 4.340 0.077 0.000 0.207 349 L C 2.259 179.156 176.870 0.046 0.000 1.072 349 L CA 2.362 57.249 54.840 0.079 0.000 0.744 349 L CB -0.727 41.395 42.059 0.106 0.000 0.895 349 L HN 0.162 nan 8.230 nan 0.000 0.433 350 R N -0.388 120.154 120.500 0.071 0.000 2.120 350 R HA -0.118 4.268 4.340 0.077 0.000 0.234 350 R C 2.029 178.313 176.300 -0.026 0.000 1.123 350 R CA 1.623 57.716 56.100 -0.012 0.000 0.975 350 R CB -0.866 29.401 30.300 -0.055 0.000 0.866 350 R HN 0.317 nan 8.270 nan 0.000 0.446 351 K N 0.384 120.787 120.400 0.004 0.000 2.021 351 K HA 0.050 4.416 4.320 0.077 0.000 0.205 351 K C 2.320 178.922 176.600 0.003 0.000 1.047 351 K CA 1.282 57.571 56.287 0.003 0.000 0.943 351 K CB -0.082 32.430 32.500 0.019 0.000 0.725 351 K HN 0.084 nan 8.250 nan 0.000 0.439 352 R N 0.559 121.060 120.500 0.002 0.000 2.103 352 R HA -0.118 4.268 4.340 0.077 0.000 0.242 352 R C 2.476 178.776 176.300 -0.001 0.000 1.142 352 R CA 1.687 57.784 56.100 -0.006 0.000 0.960 352 R CB -0.266 30.027 30.300 -0.012 0.000 0.858 352 R HN 0.074 nan 8.270 nan 0.000 0.439 353 S N 0.203 115.898 115.700 -0.008 0.000 2.359 353 S HA -0.254 4.262 4.470 0.077 0.000 0.222 353 S C 2.027 176.646 174.600 0.032 0.000 1.038 353 S CA 1.534 59.726 58.200 -0.013 0.000 1.051 353 S CB -0.413 62.751 63.200 -0.059 0.000 0.944 353 S HN 0.552 nan 8.310 nan 0.000 0.433 354 A N 0.945 123.783 122.820 0.030 0.000 1.865 354 A HA -0.087 4.279 4.320 0.077 0.000 0.217 354 A C 2.375 180.042 177.584 0.138 0.000 1.191 354 A CA 1.866 53.964 52.037 0.102 0.000 0.623 354 A CB -1.067 17.939 19.000 0.009 0.000 0.826 354 A HN 0.355 nan 8.150 nan 0.000 0.444 355 V N 0.249 120.197 119.914 0.057 0.000 2.295 355 V HA -0.259 3.907 4.120 0.077 0.000 0.246 355 V C 2.172 178.274 176.094 0.014 0.000 1.049 355 V CA 2.256 64.578 62.300 0.036 0.000 1.024 355 V CB -0.897 30.936 31.823 0.016 0.000 0.648 355 V HN 0.649 nan 8.190 nan 0.000 0.447 356 E N -0.026 120.176 120.200 0.005 0.000 2.511 356 E HA 0.161 4.557 4.350 0.077 0.000 0.196 356 E C 1.442 178.011 176.600 -0.052 0.000 1.066 356 E CA 0.510 56.900 56.400 -0.018 0.000 0.871 356 E CB -0.075 29.619 29.700 -0.011 0.000 0.863 356 E HN 0.686 nan 8.360 nan 0.000 0.520 357 G N 2.326 111.087 108.800 -0.065 0.000 2.225 357 G HA2 -0.258 3.748 3.960 0.077 0.000 0.264 357 G HA3 -0.258 3.748 3.960 0.077 0.000 0.264 357 G C 0.058 174.848 174.900 -0.182 0.000 1.060 357 G CA -0.122 44.818 45.100 -0.266 0.000 0.833 357 G HN -0.017 nan 8.290 nan 0.000 0.498 358 R N -0.010 120.481 120.500 -0.015 0.000 2.583 358 R HA 0.562 4.948 4.340 0.077 0.000 0.268 358 R C 1.833 178.162 176.300 0.050 0.000 1.101 358 R CA 0.056 56.155 56.100 -0.001 0.000 1.180 358 R CB 0.538 30.833 30.300 -0.009 0.000 1.128 358 R HN 0.547 nan 8.270 nan 0.000 0.568 359 S N -1.769 113.934 115.700 0.004 0.000 2.503 359 S HA -0.017 4.499 4.470 0.077 0.000 0.217 359 S C 0.941 175.498 174.600 -0.073 0.000 0.999 359 S CA 0.290 58.484 58.200 -0.010 0.000 0.914 359 S CB -0.062 63.128 63.200 -0.017 0.000 0.782 359 S HN 0.748 nan 8.310 nan 0.000 0.520 360 T N -1.172 113.332 114.554 -0.083 0.000 2.901 360 T HA 0.491 4.887 4.350 0.077 0.000 0.293 360 T C 0.857 175.452 174.700 -0.174 0.000 1.084 360 T CA -0.011 62.004 62.100 -0.142 0.000 1.008 360 T CB 1.354 70.143 68.868 -0.130 0.000 1.170 360 T HN 0.100 nan 8.240 nan 0.000 0.509 361 T N -1.901 112.504 114.554 -0.248 0.000 3.113 361 T HA 0.187 4.583 4.350 0.077 0.000 0.263 361 T C 1.444 175.964 174.700 -0.299 0.000 1.143 361 T CA 0.579 62.498 62.100 -0.301 0.000 1.090 361 T CB -0.527 67.998 68.868 -0.570 0.000 0.922 361 T HN 0.991 nan 8.240 nan 0.000 0.521 362 G N 0.999 109.519 108.800 -0.466 0.000 4.294 362 G HA2 0.393 4.399 3.960 0.077 0.000 0.301 362 G HA3 0.393 4.399 3.960 0.077 0.000 0.301 362 G C -0.158 174.484 174.900 -0.429 0.000 1.321 362 G CA -0.412 44.045 45.100 -1.073 0.000 1.190 362 G HN 0.305 nan 8.290 nan 0.000 0.600 363 D N -0.490 119.788 120.400 -0.204 0.000 2.837 363 D HA -0.166 4.520 4.640 0.077 0.000 0.230 363 D C 1.689 177.981 176.300 -0.014 0.000 1.152 363 D CA 2.096 56.063 54.000 -0.056 0.000 0.736 363 D CB -1.143 39.666 40.800 0.014 0.000 1.084 363 D HN 1.182 nan 8.370 nan 0.000 0.429 364 G N -2.110 106.666 108.800 -0.041 0.000 2.195 364 G HA2 -0.291 3.715 3.960 0.077 0.000 0.246 364 G HA3 -0.291 3.715 3.960 0.077 0.000 0.246 364 G C 0.362 175.276 174.900 0.024 0.000 0.984 364 G CA 0.272 45.367 45.100 -0.009 0.000 0.633 364 G HN 0.548 nan 8.290 nan 0.000 0.525 365 L N 0.573 121.839 121.223 0.070 0.000 2.379 365 L HA 0.459 4.845 4.340 0.077 0.000 0.269 365 L C 1.824 178.791 176.870 0.161 0.000 1.084 365 L CA -0.960 53.978 54.840 0.164 0.000 0.802 365 L CB 0.930 43.174 42.059 0.309 0.000 1.175 365 L HN 0.004 nan 8.230 nan 0.000 0.448 366 Q N 1.217 121.064 119.800 0.079 0.000 1.969 366 Q HA -0.057 4.329 4.340 0.077 0.000 0.198 366 Q C -0.387 175.507 176.000 -0.176 0.000 0.978 366 Q CA 1.669 57.368 55.803 -0.172 0.000 0.830 366 Q CB 0.031 28.549 28.738 -0.368 0.000 0.896 366 Q HN 0.535 nan 8.270 nan 0.000 0.431 367 W N -0.588 120.788 121.300 0.125 0.000 2.516 367 W HA 0.572 5.201 4.660 -0.052 0.000 0.343 367 W C 0.252 176.391 176.519 -0.634 0.000 1.094 367 W CA -0.575 56.699 57.345 -0.118 0.000 1.250 367 W CB 1.279 30.652 29.460 -0.145 0.000 1.308 367 W HN 0.065 nan 8.180 nan 0.000 0.588 368 G N -0.225 108.017 108.800 -0.929 0.000 2.684 368 G HA2 0.630 4.636 3.960 0.077 0.000 0.290 368 G HA3 0.630 4.636 3.960 0.077 0.000 0.290 368 G C -2.222 172.100 174.900 -0.964 0.000 1.425 368 G CA -0.867 43.180 45.100 -1.756 0.000 0.822 368 G HN 0.302 nan 8.290 nan 0.000 0.482 369 V N 0.612 119.974 119.914 -0.921 0.000 2.448 369 V HA 0.545 4.711 4.120 0.077 0.000 0.295 369 V C -0.186 175.697 176.094 -0.351 0.000 1.025 369 V CA -0.696 61.237 62.300 -0.611 0.000 0.859 369 V CB 1.428 32.768 31.823 -0.806 0.000 0.988 369 V HN 0.719 nan 8.190 nan 0.000 0.431 370 L N 5.141 126.225 121.223 -0.232 0.000 2.289 370 L HA 0.706 5.092 4.340 0.077 0.000 0.285 370 L C -1.019 175.802 176.870 -0.081 0.000 1.049 370 L CA -0.485 54.274 54.840 -0.135 0.000 0.804 370 L CB 1.399 43.363 42.059 -0.157 0.000 1.195 370 L HN 0.624 nan 8.230 nan 0.000 0.428 371 L N 4.617 125.824 121.223 -0.026 0.000 2.406 371 L HA 0.807 5.193 4.340 0.077 0.000 0.272 371 L C -0.327 176.505 176.870 -0.064 0.000 0.980 371 L CA 0.045 54.900 54.840 0.026 0.000 0.831 371 L CB 1.808 43.971 42.059 0.174 0.000 1.253 371 L HN 0.587 nan 8.230 nan 0.000 0.406 372 G N 3.321 112.069 108.800 -0.086 0.000 2.481 372 G HA2 0.747 4.753 3.960 0.077 0.000 0.315 372 G HA3 0.747 4.753 3.960 0.077 0.000 0.315 372 G C -1.609 173.219 174.900 -0.121 0.000 1.231 372 G CA -0.501 44.448 45.100 -0.252 0.000 0.968 372 G HN 0.538 nan 8.290 nan 0.000 0.482 373 F N -0.809 119.155 119.950 0.024 0.000 2.654 373 F HA 0.898 5.470 4.527 0.076 0.000 0.308 373 F C 0.169 175.963 175.800 -0.009 0.000 1.108 373 F CA -0.869 57.121 58.000 -0.016 0.000 0.957 373 F CB 1.683 40.676 39.000 -0.011 0.000 1.309 373 F HN 0.958 nan 8.300 nan 0.000 0.446 374 G N 0.006 108.886 108.800 0.132 0.000 2.554 374 G HA2 0.623 4.629 3.960 0.077 0.000 0.306 374 G HA3 0.623 4.629 3.960 0.077 0.000 0.306 374 G C -3.515 171.393 174.900 0.013 0.000 1.320 374 G CA -1.732 43.458 45.100 0.150 0.000 0.800 374 G HN 0.416 nan 8.290 nan 0.000 0.481 375 P HA 0.294 nan 4.420 nan 0.000 0.263 375 P C 0.750 178.048 177.300 -0.003 0.000 1.175 375 P CA 1.742 64.872 63.100 0.050 0.000 0.761 375 P CB 1.114 32.862 31.700 0.080 0.000 0.794 376 G N 2.027 110.844 108.800 0.028 0.000 4.444 376 G HA2 -0.076 3.930 3.960 0.077 0.000 0.158 376 G HA3 -0.076 3.930 3.960 0.077 0.000 0.158 376 G C -0.766 174.158 174.900 0.041 0.000 1.789 376 G CA -0.365 44.745 45.100 0.018 0.000 0.886 376 G HN 0.537 nan 8.290 nan 0.000 0.284 377 L N 3.393 124.631 121.223 0.025 0.000 2.360 377 L HA 0.719 5.105 4.340 0.077 0.000 0.276 377 L C -0.056 176.777 176.870 -0.062 0.000 1.121 377 L CA -0.047 54.788 54.840 -0.008 0.000 0.845 377 L CB 1.303 43.364 42.059 0.004 0.000 1.143 377 L HN 0.201 nan 8.230 nan 0.000 0.452 378 S N 6.260 121.863 115.700 -0.162 0.000 2.437 378 S HA 0.655 5.171 4.470 0.077 0.000 0.305 378 S C -0.342 174.148 174.600 -0.183 0.000 1.109 378 S CA -0.414 57.625 58.200 -0.267 0.000 1.099 378 S CB 0.826 63.620 63.200 -0.677 0.000 1.004 378 S HN 0.465 nan 8.310 nan 0.000 0.475 379 I N 2.831 123.361 120.570 -0.066 0.000 2.418 379 I HA 0.347 4.563 4.170 0.077 0.000 0.287 379 I C -0.393 175.742 176.117 0.030 0.000 1.008 379 I CA -0.533 60.784 61.300 0.028 0.000 1.104 379 I CB 1.609 39.636 38.000 0.044 0.000 1.264 379 I HN 0.404 nan 8.210 nan 0.000 0.438 380 E N 5.163 125.395 120.200 0.054 0.000 2.129 380 E HA 0.394 4.790 4.350 0.077 0.000 0.268 380 E C -0.916 175.692 176.600 0.013 0.000 0.900 380 E CA -0.426 55.996 56.400 0.037 0.000 0.755 380 E CB 2.216 31.944 29.700 0.048 0.000 1.117 380 E HN 0.424 nan 8.360 nan 0.000 0.410 381 T N 1.857 116.408 114.554 -0.006 0.000 2.792 381 T HA 0.379 4.774 4.350 0.077 0.000 0.280 381 T C -0.170 174.497 174.700 -0.054 0.000 0.990 381 T CA -0.526 61.553 62.100 -0.034 0.000 0.960 381 T CB 1.289 70.132 68.868 -0.040 0.000 0.939 381 T HN 0.074 nan 8.240 nan 0.000 0.439 382 V N 4.214 124.080 119.914 -0.081 0.000 2.378 382 V HA 0.328 4.494 4.120 0.077 0.000 0.288 382 V C 0.103 176.124 176.094 -0.123 0.000 1.016 382 V CA -0.861 61.389 62.300 -0.083 0.000 0.840 382 V CB 1.640 33.418 31.823 -0.075 0.000 0.994 382 V HN 0.714 nan 8.190 nan 0.000 0.431 383 V N 6.962 126.817 119.914 -0.098 0.000 2.488 383 V HA 0.331 4.497 4.120 0.077 0.000 0.277 383 V C 0.131 176.209 176.094 -0.026 0.000 1.046 383 V CA -0.024 62.214 62.300 -0.104 0.000 0.986 383 V CB 1.095 32.868 31.823 -0.083 0.000 0.989 383 V HN 0.589 nan 8.190 nan 0.000 0.475 384 L N 5.424 126.602 121.223 -0.074 0.000 2.334 384 L HA 0.658 5.044 4.340 0.077 0.000 0.273 384 L C 0.016 176.990 176.870 0.173 0.000 1.013 384 L CA -0.725 54.132 54.840 0.028 0.000 0.816 384 L CB 2.108 44.111 42.059 -0.094 0.000 1.278 384 L HN 0.568 nan 8.230 nan 0.000 0.431 385 R N 0.968 121.598 120.500 0.218 0.000 2.460 385 R HA 0.434 4.820 4.340 0.077 0.000 0.303 385 R C -0.197 176.264 176.300 0.268 0.000 0.968 385 R CA -0.381 55.748 56.100 0.049 0.000 0.889 385 R CB 1.745 31.873 30.300 -0.286 0.000 1.123 385 R HN 0.801 nan 8.270 nan 0.000 0.455 386 S N 4.074 119.925 115.700 0.252 0.000 2.632 386 S HA 0.402 4.918 4.470 0.077 0.000 0.267 386 S C 0.182 174.746 174.600 -0.060 0.000 1.276 386 S CA -0.776 57.521 58.200 0.162 0.000 0.998 386 S CB 1.044 64.235 63.200 -0.015 0.000 0.953 386 S HN 0.434 nan 8.310 nan 0.000 0.547 387 M N 1.806 121.301 119.600 -0.175 0.000 2.598 387 M HA 0.514 5.040 4.480 0.077 0.000 0.317 387 M C -2.624 173.549 176.300 -0.211 0.000 1.201 387 M CA -2.727 52.464 55.300 -0.182 0.000 0.971 387 M CB 0.666 33.149 32.600 -0.195 0.000 1.657 387 M HN 0.493 nan 8.290 nan 0.000 0.470 388 P HA 0.305 nan 4.420 nan 0.000 0.276 388 P C -1.052 175.988 177.300 -0.433 0.000 1.230 388 P CA -0.155 62.759 63.100 -0.310 0.000 0.776 388 P CB 0.524 32.030 31.700 -0.323 0.000 0.888 389 L N 4.625 125.613 121.223 -0.393 0.000 2.272 389 L HA 0.327 4.713 4.340 0.077 0.000 0.289 389 L C 0.656 177.274 176.870 -0.420 0.000 1.032 389 L CA -0.628 53.982 54.840 -0.382 0.000 0.810 389 L CB 0.533 42.452 42.059 -0.234 0.000 1.205 389 L HN 0.392 nan 8.230 nan 0.000 0.422 390 H N 2.800 121.781 119.070 -0.148 0.000 2.556 390 H HA 0.365 4.969 4.556 0.080 0.000 0.310 390 H C -0.587 174.649 175.328 -0.154 0.000 1.057 390 H CA -0.515 55.487 56.048 -0.077 0.000 1.264 390 H CB 0.955 30.683 29.762 -0.057 0.000 1.404 390 H HN 0.552 nan 8.280 nan 0.000 0.462 391 H N 0.000 119.114 119.070 0.073 0.000 2.539 391 H HA 0.000 4.602 4.556 0.076 0.000 0.296 391 H CA 0.000 56.068 56.048 0.033 0.000 1.023 391 H CB 0.000 29.767 29.762 0.009 0.000 1.292 391 H HN 0.000 nan 8.280 nan 0.000 0.496