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 1jkk_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GQFAVVKKCR EKSTGLQYAA KFIKKRRTKS DATA SEQUENCE SRRGVSREDI EREVSILKEI QHPNVITLHE VYENKTDVIL ILELVAGGEL DATA SEQUENCE FDFLAEKESL TEEEATEFLK QILNGVYYLH SLQIAHFDLK PENIMLLDRN DATA SEQUENCE VPKPRIKIID FGLAHKIDFG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANVSA VNYEFEDEYF SNTSALAKDF DATA SEQUENCE IRRLLVKDPK KRMTIQDSLQ HPWIKPXXXX XXXXXXXXXX XF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.272 174.700 -0.714 0.000 1.109 2 T CA 0.000 61.867 62.100 -0.388 0.000 1.349 2 T CB 0.000 68.659 68.868 -0.349 0.000 0.612 3 V N 0.903 120.479 119.914 -0.565 0.000 2.617 3 V HA 0.951 5.069 4.120 -0.004 0.000 0.298 3 V C -0.876 174.837 176.094 -0.635 0.000 1.048 3 V CA -0.468 61.495 62.300 -0.561 0.000 0.964 3 V CB 0.582 32.255 31.823 -0.250 0.000 1.004 3 V HN 0.650 nan 8.190 nan 0.000 0.466 4 F N 1.491 121.398 119.950 -0.072 0.000 2.572 4 F HA 0.666 5.190 4.527 -0.003 0.000 0.342 4 F C 0.952 176.671 175.800 -0.136 0.000 1.064 4 F CA -1.295 56.636 58.000 -0.115 0.000 1.008 4 F CB 0.937 39.875 39.000 -0.103 0.000 1.303 4 F HN 0.438 nan 8.300 nan 0.000 0.492 5 R N 0.891 121.372 120.500 -0.033 0.000 2.473 5 R HA -0.008 4.330 4.340 -0.004 0.000 0.315 5 R C 0.193 176.494 176.300 0.001 0.000 0.972 5 R CA 0.293 56.287 56.100 -0.177 0.000 1.047 5 R CB 0.015 29.941 30.300 -0.622 0.000 0.932 5 R HN 0.692 nan 8.270 nan 0.000 0.411 6 Q N 1.425 121.260 119.800 0.059 0.000 2.280 6 Q HA 0.018 4.356 4.340 -0.004 0.000 0.201 6 Q C -0.274 175.832 176.000 0.177 0.000 0.890 6 Q CA 0.198 56.077 55.803 0.126 0.000 0.947 6 Q CB 0.559 29.346 28.738 0.083 0.000 1.081 6 Q HN 0.554 nan 8.270 nan 0.000 0.502 7 E N 0.817 121.153 120.200 0.226 0.000 2.392 7 E HA 0.010 4.358 4.350 -0.004 0.000 0.256 7 E C -0.176 176.626 176.600 0.336 0.000 1.145 7 E CA -0.345 56.228 56.400 0.288 0.000 0.929 7 E CB 0.417 30.358 29.700 0.401 0.000 0.998 7 E HN 0.056 nan 8.360 nan 0.000 0.442 8 N N 1.414 120.272 118.700 0.264 0.000 2.452 8 N HA -0.066 4.672 4.740 -0.004 0.000 0.266 8 N C 0.531 176.156 175.510 0.191 0.000 1.175 8 N CA 0.140 53.304 53.050 0.189 0.000 0.945 8 N CB 1.411 39.971 38.487 0.123 0.000 1.063 8 N HN 0.289 nan 8.380 nan 0.000 0.472 9 V N 3.669 123.597 119.914 0.024 0.000 2.720 9 V HA -0.150 3.968 4.120 -0.004 0.000 0.256 9 V C 1.116 177.254 176.094 0.073 0.000 1.082 9 V CA 1.649 63.818 62.300 -0.218 0.000 1.101 9 V CB -0.233 31.324 31.823 -0.444 0.000 0.693 9 V HN 0.617 nan 8.190 nan 0.000 0.479 10 D N -0.171 120.285 120.400 0.094 0.000 2.347 10 D HA -0.073 4.565 4.640 -0.004 0.000 0.215 10 D C 1.346 177.676 176.300 0.051 0.000 0.976 10 D CA 0.813 54.870 54.000 0.095 0.000 0.884 10 D CB -0.006 40.838 40.800 0.072 0.000 0.915 10 D HN 0.537 nan 8.370 nan 0.000 0.526 11 D N -0.693 119.720 120.400 0.023 0.000 2.348 11 D HA -0.033 4.605 4.640 -0.004 0.000 0.211 11 D C 0.925 176.993 176.300 -0.385 0.000 0.998 11 D CA 0.464 54.354 54.000 -0.183 0.000 0.873 11 D CB 0.216 40.851 40.800 -0.274 0.000 0.925 11 D HN 0.382 nan 8.370 nan 0.000 0.524 12 Y N -1.772 118.518 120.300 -0.017 0.000 2.432 12 Y HA 0.204 4.751 4.550 -0.004 0.000 0.252 12 Y C -0.148 175.533 175.900 -0.365 0.000 1.097 12 Y CA -0.301 57.701 58.100 -0.164 0.000 1.250 12 Y CB 0.737 39.100 38.460 -0.160 0.000 1.245 12 Y HN -0.205 nan 8.280 nan 0.000 0.522 13 Y N -0.058 120.310 120.300 0.112 0.000 2.553 13 Y HA 0.430 4.978 4.550 -0.004 0.000 0.347 13 Y C -0.791 175.148 175.900 0.064 0.000 1.019 13 Y CA -1.757 56.397 58.100 0.091 0.000 1.032 13 Y CB 1.551 40.046 38.460 0.059 0.000 1.284 13 Y HN -0.196 nan 8.280 nan 0.000 0.466 14 D N 1.549 122.097 120.400 0.247 0.000 2.425 14 D HA 0.267 4.905 4.640 -0.004 0.000 0.240 14 D C -0.507 175.891 176.300 0.164 0.000 1.080 14 D CA -0.204 53.889 54.000 0.154 0.000 0.836 14 D CB 1.831 42.693 40.800 0.102 0.000 1.125 14 D HN 0.613 nan 8.370 nan 0.000 0.525 15 T N -0.710 113.926 114.554 0.136 0.000 2.902 15 T HA 0.735 5.083 4.350 -0.004 0.000 0.280 15 T C 0.634 175.382 174.700 0.079 0.000 0.992 15 T CA -0.574 61.599 62.100 0.121 0.000 1.015 15 T CB 2.236 71.178 68.868 0.122 0.000 1.044 15 T HN 0.345 nan 8.240 nan 0.000 0.520 16 G N -0.149 108.693 108.800 0.070 0.000 3.354 16 G HA2 0.418 4.376 3.960 -0.004 0.000 0.174 16 G HA3 0.418 4.376 3.960 -0.004 0.000 0.174 16 G C -0.469 174.453 174.900 0.037 0.000 1.140 16 G CA -0.687 44.441 45.100 0.047 0.000 0.897 16 G HN 0.981 nan 8.290 nan 0.000 0.685 17 E N 0.690 120.911 120.200 0.036 0.000 2.508 17 E HA 0.018 4.366 4.350 -0.004 0.000 0.266 17 E C -0.352 176.269 176.600 0.034 0.000 1.010 17 E CA 0.229 56.647 56.400 0.030 0.000 0.955 17 E CB 0.450 30.169 29.700 0.032 0.000 0.946 17 E HN 0.341 nan 8.360 nan 0.000 0.454 18 E N 4.195 124.410 120.200 0.025 0.000 2.130 18 E HA 0.087 4.435 4.350 -0.004 0.000 0.284 18 E C 0.530 177.152 176.600 0.037 0.000 1.018 18 E CA -0.285 56.131 56.400 0.026 0.000 0.817 18 E CB 0.639 30.344 29.700 0.007 0.000 1.078 18 E HN 0.625 nan 8.360 nan 0.000 0.396 19 L N 3.339 124.592 121.223 0.051 0.000 2.162 19 L HA 0.273 4.611 4.340 -0.004 0.000 0.205 19 L C 1.187 178.088 176.870 0.051 0.000 1.086 19 L CA 0.722 55.595 54.840 0.054 0.000 0.778 19 L CB 0.045 42.142 42.059 0.064 0.000 0.928 19 L HN 0.592 nan 8.230 nan 0.000 0.446 20 G N -1.752 107.078 108.800 0.050 0.000 2.600 20 G HA2 0.494 4.452 3.960 -0.004 0.000 0.293 20 G HA3 0.494 4.452 3.960 -0.004 0.000 0.293 20 G C -1.821 173.101 174.900 0.037 0.000 1.408 20 G CA -0.185 44.940 45.100 0.042 0.000 0.782 20 G HN -0.161 nan 8.290 nan 0.000 0.482 21 S N -1.811 113.903 115.700 0.023 0.000 2.550 21 S HA 0.860 5.328 4.470 -0.004 0.000 0.270 21 S C -0.110 174.491 174.600 0.001 0.000 1.145 21 S CA 0.347 58.556 58.200 0.015 0.000 0.852 21 S CB 1.537 64.738 63.200 0.001 0.000 1.119 21 S HN 1.861 nan 8.310 nan 0.000 0.465 22 G N 0.902 109.703 108.800 0.000 0.000 2.949 22 G HA2 0.409 4.367 3.960 -0.004 0.000 0.285 22 G HA3 0.409 4.367 3.960 -0.004 0.000 0.285 22 G C 0.042 174.894 174.900 -0.080 0.000 1.395 22 G CA -0.343 44.744 45.100 -0.022 0.000 0.901 22 G HN 0.707 nan 8.290 nan 0.000 0.519 23 Q N -1.373 118.327 119.800 -0.166 0.000 2.124 23 Q HA 0.008 4.345 4.340 -0.004 0.000 0.202 23 Q C 0.401 176.055 176.000 -0.578 0.000 0.977 23 Q CA 1.591 57.145 55.803 -0.415 0.000 0.850 23 Q CB -0.100 28.286 28.738 -0.585 0.000 0.901 23 Q HN 0.399 nan 8.270 nan 0.000 0.429 24 F N -0.863 119.106 119.950 0.031 0.000 2.814 24 F HA 0.535 5.060 4.527 -0.004 0.000 0.326 24 F C -0.235 175.594 175.800 0.048 0.000 1.159 24 F CA -0.254 57.768 58.000 0.037 0.000 1.234 24 F CB 1.272 40.294 39.000 0.036 0.000 1.016 24 F HN -0.008 nan 8.300 nan 0.000 0.510 25 A N 0.090 123.002 122.820 0.153 0.000 2.589 25 A HA 0.785 5.102 4.320 -0.004 0.000 0.296 25 A C -1.938 175.707 177.584 0.103 0.000 1.062 25 A CA -0.795 51.329 52.037 0.145 0.000 0.686 25 A CB 1.755 20.839 19.000 0.139 0.000 1.282 25 A HN -0.011 nan 8.150 nan 0.000 0.404 26 V N 2.136 122.132 119.914 0.136 0.000 2.686 26 V HA 0.699 4.817 4.120 -0.004 0.000 0.306 26 V C -1.270 174.935 176.094 0.186 0.000 1.065 26 V CA -0.430 61.930 62.300 0.099 0.000 0.894 26 V CB 1.918 33.752 31.823 0.017 0.000 1.004 26 V HN 0.988 nan 8.190 nan 0.000 0.424 27 V N 7.018 127.015 119.914 0.138 0.000 2.459 27 V HA 0.632 4.750 4.120 -0.004 0.000 0.295 27 V C -0.148 176.030 176.094 0.140 0.000 1.029 27 V CA -0.701 61.697 62.300 0.164 0.000 0.874 27 V CB 1.742 33.630 31.823 0.109 0.000 0.985 27 V HN 0.913 nan 8.190 nan 0.000 0.438 28 K N 2.990 123.505 120.400 0.191 0.000 2.426 28 K HA 0.570 4.888 4.320 -0.004 0.000 0.251 28 K C -1.024 175.657 176.600 0.134 0.000 0.941 28 K CA -1.061 55.311 56.287 0.141 0.000 0.808 28 K CB 2.822 35.403 32.500 0.134 0.000 1.265 28 K HN 0.478 nan 8.250 nan 0.000 0.432 29 K N 1.373 121.833 120.400 0.099 0.000 2.350 29 K HA 0.220 4.538 4.320 -0.004 0.000 0.279 29 K C -0.164 176.504 176.600 0.113 0.000 1.027 29 K CA -0.297 56.047 56.287 0.094 0.000 0.969 29 K CB 0.324 32.864 32.500 0.068 0.000 0.954 29 K HN 0.720 nan 8.250 nan 0.000 0.474 30 C N 0.712 120.094 119.300 0.137 0.000 3.171 30 C HA 0.718 5.176 4.460 -0.004 0.000 0.308 30 C C -1.101 174.035 174.990 0.244 0.000 1.334 30 C CA -1.282 57.846 59.018 0.183 0.000 1.473 30 C CB 1.654 29.491 27.740 0.161 0.000 1.866 30 C HN 0.985 nan 8.230 nan 0.000 0.465 31 R N 1.077 121.754 120.500 0.295 0.000 2.476 31 R HA 0.460 4.797 4.340 -0.004 0.000 0.305 31 R C -0.639 175.864 176.300 0.338 0.000 0.965 31 R CA -0.010 56.248 56.100 0.263 0.000 0.867 31 R CB 1.332 31.711 30.300 0.133 0.000 1.176 31 R HN 0.985 nan 8.270 nan 0.000 0.447 32 E N 3.406 123.818 120.200 0.354 0.000 2.344 32 E HA 0.009 4.357 4.350 -0.004 0.000 0.270 32 E C 0.149 176.736 176.600 -0.020 0.000 1.021 32 E CA 0.031 56.420 56.400 -0.019 0.000 0.887 32 E CB 1.012 30.781 29.700 0.115 0.000 0.997 32 E HN 0.543 nan 8.360 nan 0.000 0.429 33 K N 1.777 122.120 120.400 -0.095 0.000 2.057 33 K HA -0.143 4.175 4.320 -0.004 0.000 0.206 33 K C 2.089 178.685 176.600 -0.006 0.000 1.050 33 K CA 1.581 57.850 56.287 -0.031 0.000 0.935 33 K CB -0.078 32.393 32.500 -0.048 0.000 0.715 33 K HN 0.567 nan 8.250 nan 0.000 0.439 34 S N 0.327 116.027 115.700 0.002 0.000 2.447 34 S HA -0.113 4.354 4.470 -0.004 0.000 0.233 34 S C 1.912 176.538 174.600 0.042 0.000 1.006 34 S CA 1.557 59.775 58.200 0.031 0.000 0.957 34 S CB -0.392 62.842 63.200 0.057 0.000 0.773 34 S HN 0.428 nan 8.310 nan 0.000 0.507 35 T N -4.550 110.037 114.554 0.055 0.000 2.959 35 T HA 0.546 4.894 4.350 -0.004 0.000 0.254 35 T C 1.631 176.353 174.700 0.037 0.000 1.003 35 T CA 0.680 62.815 62.100 0.058 0.000 0.950 35 T CB 0.007 68.933 68.868 0.096 0.000 1.090 35 T HN 1.179 nan 8.240 nan 0.000 0.503 36 G N 1.707 110.530 108.800 0.038 0.000 2.184 36 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.264 36 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.264 36 G C -0.040 174.860 174.900 -0.001 0.000 0.975 36 G CA 0.302 45.415 45.100 0.021 0.000 0.642 36 G HN 0.648 nan 8.290 nan 0.000 0.536 37 L N 0.381 121.599 121.223 -0.008 0.000 2.395 37 L HA 0.461 4.799 4.340 -0.004 0.000 0.269 37 L C 0.972 177.698 176.870 -0.239 0.000 1.133 37 L CA -0.420 54.331 54.840 -0.148 0.000 0.812 37 L CB 0.924 42.858 42.059 -0.209 0.000 1.125 37 L HN 0.243 nan 8.230 nan 0.000 0.452 38 Q N 1.448 121.023 119.800 -0.375 0.000 2.214 38 Q HA 0.543 4.881 4.340 -0.004 0.000 0.251 38 Q C -1.601 174.029 176.000 -0.617 0.000 0.936 38 Q CA -0.310 55.314 55.803 -0.298 0.000 0.894 38 Q CB 1.811 30.467 28.738 -0.135 0.000 1.252 38 Q HN 0.337 nan 8.270 nan 0.000 0.448 39 Y N -1.048 119.283 120.300 0.052 0.000 2.705 39 Y HA 0.609 5.158 4.550 -0.003 0.000 0.332 39 Y C -0.973 174.937 175.900 0.017 0.000 1.221 39 Y CA -1.249 56.866 58.100 0.024 0.000 1.059 39 Y CB 1.558 40.035 38.460 0.029 0.000 1.298 39 Y HN 0.594 nan 8.280 nan 0.000 0.459 40 A N 0.876 123.817 122.820 0.203 0.000 2.267 40 A HA 0.789 5.107 4.320 -0.004 0.000 0.315 40 A C -0.816 176.798 177.584 0.051 0.000 1.297 40 A CA -0.409 51.696 52.037 0.113 0.000 0.865 40 A CB -0.219 18.840 19.000 0.099 0.000 1.165 40 A HN 0.836 nan 8.150 nan 0.000 0.513 41 A N 3.107 125.945 122.820 0.030 0.000 2.279 41 A HA 0.523 4.841 4.320 -0.004 0.000 0.306 41 A C 0.225 177.793 177.584 -0.027 0.000 1.300 41 A CA -0.386 51.587 52.037 -0.107 0.000 0.925 41 A CB 0.039 18.960 19.000 -0.131 0.000 1.152 41 A HN 0.741 nan 8.150 nan 0.000 0.544 42 K N 3.459 123.779 120.400 -0.133 0.000 2.281 42 K HA 0.455 4.772 4.320 -0.004 0.000 0.272 42 K C -1.592 174.943 176.600 -0.108 0.000 1.048 42 K CA -0.297 55.984 56.287 -0.010 0.000 0.898 42 K CB 0.226 32.724 32.500 -0.003 0.000 1.128 42 K HN 0.499 nan 8.250 nan 0.000 0.460 43 F N 5.754 125.700 119.950 -0.007 0.000 2.404 43 F HA 0.352 4.876 4.527 -0.004 0.000 0.358 43 F C 0.317 176.132 175.800 0.025 0.000 1.120 43 F CA -0.658 57.342 58.000 0.001 0.000 1.144 43 F CB 0.592 39.595 39.000 0.005 0.000 1.133 43 F HN 0.232 nan 8.300 nan 0.000 0.495 44 I N 3.468 124.121 120.570 0.138 0.000 2.354 44 I HA 0.266 4.434 4.170 -0.004 0.000 0.292 44 I C -0.031 176.160 176.117 0.124 0.000 0.989 44 I CA -1.282 60.092 61.300 0.123 0.000 1.188 44 I CB 1.618 39.654 38.000 0.060 0.000 1.342 44 I HN 0.328 nan 8.210 nan 0.000 0.457 45 K N 6.527 127.014 120.400 0.146 0.000 2.339 45 K HA 0.209 4.527 4.320 -0.004 0.000 0.286 45 K C -0.445 176.178 176.600 0.037 0.000 1.050 45 K CA 0.013 56.369 56.287 0.115 0.000 0.956 45 K CB 0.499 33.100 32.500 0.169 0.000 0.990 45 K HN 0.376 nan 8.250 nan 0.000 0.475 46 K N 3.217 123.636 120.400 0.033 0.000 2.126 46 K HA 0.256 4.574 4.320 -0.004 0.000 0.257 46 K C -0.034 176.549 176.600 -0.029 0.000 1.007 46 K CA -0.595 55.694 56.287 0.002 0.000 0.928 46 K CB 0.816 33.333 32.500 0.029 0.000 1.013 46 K HN 0.459 nan 8.250 nan 0.000 0.473 47 R N 1.382 121.851 120.500 -0.053 0.000 2.390 47 R HA 0.044 4.382 4.340 -0.004 0.000 0.291 47 R C 1.177 177.463 176.300 -0.023 0.000 1.070 47 R CA -0.070 55.993 56.100 -0.061 0.000 1.014 47 R CB 0.722 30.976 30.300 -0.076 0.000 1.007 47 R HN 0.670 nan 8.270 nan 0.000 0.466 48 R N -0.110 120.381 120.500 -0.014 0.000 2.173 48 R HA 0.017 4.354 4.340 -0.004 0.000 0.208 48 R C 0.618 176.915 176.300 -0.005 0.000 1.035 48 R CA 0.704 56.804 56.100 -0.001 0.000 1.004 48 R CB 0.114 30.418 30.300 0.007 0.000 0.917 48 R HN 0.606 nan 8.270 nan 0.000 0.462 49 T N -3.270 111.277 114.554 -0.012 0.000 2.883 49 T HA 0.383 4.731 4.350 -0.004 0.000 0.296 49 T C 0.237 174.927 174.700 -0.018 0.000 1.117 49 T CA -1.146 60.948 62.100 -0.011 0.000 1.006 49 T CB 2.369 71.232 68.868 -0.008 0.000 1.191 49 T HN -0.024 nan 8.240 nan 0.000 0.508 50 K N 0.821 121.212 120.400 -0.016 0.000 2.057 50 K HA -0.023 4.295 4.320 -0.004 0.000 0.207 50 K C 1.126 177.712 176.600 -0.022 0.000 1.049 50 K CA 1.599 57.874 56.287 -0.019 0.000 0.931 50 K CB -0.193 32.297 32.500 -0.016 0.000 0.714 50 K HN 0.752 nan 8.250 nan 0.000 0.440 51 S N 0.651 116.340 115.700 -0.019 0.000 3.315 51 S HA 0.295 4.762 4.470 -0.004 0.000 0.195 51 S C -0.488 174.102 174.600 -0.017 0.000 1.394 51 S CA -0.796 57.393 58.200 -0.019 0.000 0.983 51 S CB 0.914 64.105 63.200 -0.016 0.000 1.370 51 S HN 0.054 nan 8.310 nan 0.000 0.491 52 S N 1.279 116.965 115.700 -0.024 0.000 2.548 52 S HA 0.527 4.995 4.470 -0.004 0.000 0.286 52 S C 0.740 175.321 174.600 -0.032 0.000 1.098 52 S CA -0.909 57.278 58.200 -0.022 0.000 0.930 52 S CB 1.321 64.505 63.200 -0.026 0.000 1.070 52 S HN 0.664 nan 8.310 nan 0.000 0.480 53 R N 1.491 121.988 120.500 -0.005 0.000 2.128 53 R HA 0.229 4.567 4.340 -0.004 0.000 0.211 53 R C 0.374 176.672 176.300 -0.005 0.000 1.067 53 R CA 0.178 56.288 56.100 0.016 0.000 1.010 53 R CB -0.035 30.307 30.300 0.069 0.000 0.922 53 R HN 0.470 nan 8.270 nan 0.000 0.457 54 R N 1.156 121.674 120.500 0.030 0.000 2.643 54 R HA 0.251 4.588 4.340 -0.004 0.000 0.270 54 R C 0.487 176.626 176.300 -0.269 0.000 1.061 54 R CA 0.657 56.797 56.100 0.066 0.000 1.107 54 R CB 0.377 30.756 30.300 0.133 0.000 0.999 54 R HN 0.324 nan 8.270 nan 0.000 0.460 55 G N 0.323 108.779 108.800 -0.575 0.000 2.860 55 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.553 55 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.553 55 G C -0.826 173.603 174.900 -0.786 0.000 1.439 55 G CA -0.750 44.016 45.100 -0.556 0.000 0.879 55 G HN 0.452 nan 8.290 nan 0.000 0.545 56 V N 1.020 120.690 119.914 -0.407 0.000 2.483 56 V HA 0.662 4.780 4.120 -0.004 0.000 0.295 56 V C 1.154 177.165 176.094 -0.139 0.000 1.035 56 V CA 0.099 62.237 62.300 -0.270 0.000 0.896 56 V CB 1.399 33.148 31.823 -0.123 0.000 0.986 56 V HN 1.730 nan 8.190 nan 0.000 0.447 57 S N 4.122 119.757 115.700 -0.108 0.000 2.576 57 S HA 0.146 4.614 4.470 -0.004 0.000 0.272 57 S C 1.071 175.658 174.600 -0.021 0.000 1.352 57 S CA -0.080 58.086 58.200 -0.057 0.000 1.021 57 S CB 0.866 64.041 63.200 -0.042 0.000 0.887 57 S HN 0.703 nan 8.310 nan 0.000 0.542 58 R N 1.125 121.623 120.500 -0.004 0.000 2.091 58 R HA -0.132 4.205 4.340 -0.004 0.000 0.238 58 R C 2.283 178.599 176.300 0.027 0.000 1.136 58 R CA 2.232 58.346 56.100 0.022 0.000 0.959 58 R CB -0.854 29.454 30.300 0.014 0.000 0.856 58 R HN 0.947 nan 8.270 nan 0.000 0.437 59 E N -0.231 119.976 120.200 0.012 0.000 2.070 59 E HA -0.233 4.115 4.350 -0.004 0.000 0.197 59 E C 1.028 177.637 176.600 0.015 0.000 1.004 59 E CA 1.864 58.273 56.400 0.015 0.000 0.805 59 E CB -0.091 29.617 29.700 0.013 0.000 0.744 59 E HN 0.400 nan 8.360 nan 0.000 0.451 60 D N 0.232 120.637 120.400 0.008 0.000 2.144 60 D HA -0.119 4.518 4.640 -0.004 0.000 0.200 60 D C 2.083 178.386 176.300 0.005 0.000 0.978 60 D CA 0.868 54.868 54.000 -0.000 0.000 0.833 60 D CB -0.168 40.633 40.800 0.002 0.000 0.961 60 D HN 0.339 nan 8.370 nan 0.000 0.470 61 I N 1.149 121.732 120.570 0.022 0.000 2.252 61 I HA -0.196 3.972 4.170 -0.004 0.000 0.245 61 I C 2.174 178.328 176.117 0.061 0.000 1.102 61 I CA 1.026 62.346 61.300 0.033 0.000 1.385 61 I CB -0.254 37.777 38.000 0.052 0.000 1.064 61 I HN -0.029 nan 8.210 nan 0.000 0.414 62 E N 0.576 120.834 120.200 0.098 0.000 2.150 62 E HA -0.232 4.116 4.350 -0.004 0.000 0.193 62 E C 2.244 178.883 176.600 0.065 0.000 0.985 62 E CA 0.707 57.188 56.400 0.135 0.000 0.814 62 E CB -0.136 29.626 29.700 0.103 0.000 0.752 62 E HN 0.396 nan 8.360 nan 0.000 0.466 63 R N 1.411 121.922 120.500 0.019 0.000 2.075 63 R HA -0.173 4.165 4.340 -0.004 0.000 0.232 63 R C 2.208 178.495 176.300 -0.023 0.000 1.126 63 R CA 1.569 57.656 56.100 -0.022 0.000 0.963 63 R CB -0.021 30.223 30.300 -0.093 0.000 0.858 63 R HN 0.122 nan 8.270 nan 0.000 0.435 64 E N -0.200 119.992 120.200 -0.012 0.000 2.051 64 E HA -0.158 4.189 4.350 -0.004 0.000 0.192 64 E C 1.902 178.495 176.600 -0.011 0.000 0.991 64 E CA 1.535 57.941 56.400 0.009 0.000 0.799 64 E CB 0.109 29.823 29.700 0.024 0.000 0.748 64 E HN 0.207 nan 8.360 nan 0.000 0.449 65 V N 0.555 120.459 119.914 -0.017 0.000 2.287 65 V HA -0.270 3.848 4.120 -0.004 0.000 0.248 65 V C 2.496 178.581 176.094 -0.014 0.000 1.053 65 V CA 1.978 64.254 62.300 -0.040 0.000 1.027 65 V CB -0.669 31.138 31.823 -0.027 0.000 0.646 65 V HN 0.323 nan 8.190 nan 0.000 0.447 66 S N -0.579 115.133 115.700 0.019 0.000 2.383 66 S HA -0.155 4.313 4.470 -0.004 0.000 0.229 66 S C 1.887 176.473 174.600 -0.023 0.000 1.030 66 S CA 1.750 59.957 58.200 0.011 0.000 1.002 66 S CB -0.362 62.850 63.200 0.021 0.000 0.829 66 S HN 0.525 nan 8.310 nan 0.000 0.467 67 I N 0.839 121.386 120.570 -0.038 0.000 2.353 67 I HA -0.106 4.062 4.170 -0.004 0.000 0.248 67 I C 2.083 178.102 176.117 -0.164 0.000 1.119 67 I CA 0.869 62.127 61.300 -0.070 0.000 1.417 67 I CB -0.261 37.722 38.000 -0.028 0.000 1.078 67 I HN 0.302 nan 8.210 nan 0.000 0.421 68 L N 0.427 121.542 121.223 -0.181 0.000 2.201 68 L HA -0.161 4.177 4.340 -0.004 0.000 0.212 68 L C 2.396 179.185 176.870 -0.135 0.000 1.105 68 L CA 1.207 55.906 54.840 -0.235 0.000 0.775 68 L CB -0.381 41.575 42.059 -0.172 0.000 0.913 68 L HN 0.169 nan 8.230 nan 0.000 0.440 69 K N -0.167 120.185 120.400 -0.081 0.000 2.288 69 K HA -0.187 4.131 4.320 -0.004 0.000 0.201 69 K C 1.880 178.464 176.600 -0.028 0.000 1.048 69 K CA 0.943 57.203 56.287 -0.045 0.000 0.956 69 K CB 0.109 32.595 32.500 -0.023 0.000 0.746 69 K HN 0.321 nan 8.250 nan 0.000 0.461 70 E N 1.497 121.676 120.200 -0.035 0.000 2.230 70 E HA -0.047 4.301 4.350 -0.004 0.000 0.192 70 E C 0.560 177.182 176.600 0.037 0.000 0.987 70 E CA 0.047 56.441 56.400 -0.010 0.000 0.841 70 E CB 0.150 29.834 29.700 -0.027 0.000 0.783 70 E HN 0.294 nan 8.360 nan 0.000 0.481 71 I N 0.063 120.650 120.570 0.028 0.000 2.428 71 I HA 0.403 4.571 4.170 -0.004 0.000 0.289 71 I C -0.758 175.431 176.117 0.120 0.000 1.019 71 I CA -0.830 60.572 61.300 0.171 0.000 1.351 71 I CB 1.423 39.496 38.000 0.122 0.000 1.412 71 I HN -0.125 nan 8.210 nan 0.000 0.513 72 Q N 5.846 125.737 119.800 0.152 0.000 2.709 72 Q HA 0.426 4.764 4.340 -0.004 0.000 0.232 72 Q C -1.750 174.128 176.000 -0.205 0.000 0.856 72 Q CA -0.321 55.478 55.803 -0.006 0.000 0.788 72 Q CB 0.549 29.308 28.738 0.037 0.000 1.386 72 Q HN 0.874 nan 8.270 nan 0.000 0.453 73 H N 3.238 122.078 119.070 -0.384 0.000 3.079 73 H HA 0.317 4.872 4.556 -0.002 0.000 0.356 73 H C -2.393 172.795 175.328 -0.233 0.000 1.221 73 H CA -1.622 54.132 56.048 -0.490 0.000 1.185 73 H CB 2.223 31.334 29.762 -1.085 0.000 1.882 73 H HN 0.316 nan 8.280 nan 0.000 0.543 74 P HA -0.073 nan 4.420 nan 0.000 0.217 74 P C 0.155 177.500 177.300 0.075 0.000 1.148 74 P CA 1.589 64.600 63.100 -0.148 0.000 0.828 74 P CB 0.268 31.811 31.700 -0.261 0.000 0.783 75 N N -1.317 117.600 118.700 0.361 0.000 2.268 75 N HA 0.123 4.861 4.740 -0.004 0.000 0.204 75 N C -0.224 175.381 175.510 0.159 0.000 1.124 75 N CA -0.269 52.914 53.050 0.221 0.000 0.838 75 N CB 0.451 39.060 38.487 0.204 0.000 0.994 75 N HN 0.064 nan 8.380 nan 0.000 0.489 76 V N -1.942 118.067 119.914 0.157 0.000 2.962 76 V HA 0.545 4.663 4.120 -0.004 0.000 0.313 76 V C -0.225 175.952 176.094 0.139 0.000 1.099 76 V CA -1.349 61.060 62.300 0.183 0.000 0.971 76 V CB 1.688 33.632 31.823 0.202 0.000 1.028 76 V HN -0.172 nan 8.190 nan 0.000 0.430 77 I N 3.655 124.339 120.570 0.191 0.000 2.696 77 I HA 0.570 4.738 4.170 -0.004 0.000 0.284 77 I C 0.833 176.979 176.117 0.049 0.000 1.129 77 I CA 1.228 62.607 61.300 0.132 0.000 1.410 77 I CB 1.593 39.705 38.000 0.187 0.000 1.399 77 I HN 1.147 nan 8.210 nan 0.000 0.579 78 T N 5.321 119.903 114.554 0.048 0.000 2.912 78 T HA 0.569 4.917 4.350 -0.004 0.000 0.288 78 T C -0.592 174.128 174.700 0.033 0.000 1.030 78 T CA -0.891 61.222 62.100 0.021 0.000 1.020 78 T CB 1.380 70.272 68.868 0.041 0.000 1.056 78 T HN 0.480 nan 8.240 nan 0.000 0.480 79 L N 2.126 123.349 121.223 0.001 0.000 2.276 79 L HA 0.359 4.697 4.340 -0.004 0.000 0.286 79 L C 1.108 177.995 176.870 0.029 0.000 1.061 79 L CA -0.134 54.698 54.840 -0.012 0.000 0.807 79 L CB 0.306 42.327 42.059 -0.063 0.000 1.177 79 L HN 0.929 nan 8.230 nan 0.000 0.429 80 H N 3.660 122.648 119.070 -0.137 0.000 2.320 80 H HA 0.273 4.827 4.556 -0.003 0.000 0.309 80 H C -0.245 174.984 175.328 -0.165 0.000 1.057 80 H CA 0.652 56.586 56.048 -0.190 0.000 1.374 80 H CB 0.816 30.279 29.762 -0.498 0.000 1.421 80 H HN 0.700 nan 8.280 nan 0.000 0.532 81 E N -0.136 119.915 120.200 -0.249 0.000 2.460 81 E HA 0.420 4.768 4.350 -0.004 0.000 0.277 81 E C -1.559 174.910 176.600 -0.220 0.000 1.010 81 E CA -0.897 55.340 56.400 -0.272 0.000 0.838 81 E CB 3.357 32.917 29.700 -0.233 0.000 1.448 81 E HN -0.047 nan 8.360 nan 0.000 0.462 82 V N 1.578 121.325 119.914 -0.279 0.000 2.612 82 V HA 0.376 4.494 4.120 -0.004 0.000 0.301 82 V C -1.544 174.360 176.094 -0.316 0.000 1.059 82 V CA -0.797 61.297 62.300 -0.344 0.000 0.886 82 V CB 0.699 32.146 31.823 -0.625 0.000 1.007 82 V HN 0.556 nan 8.190 nan 0.000 0.426 83 Y N 2.359 122.508 120.300 -0.252 0.000 2.650 83 Y HA 0.836 5.384 4.550 -0.004 0.000 0.331 83 Y C 0.410 176.257 175.900 -0.088 0.000 1.082 83 Y CA -0.866 57.169 58.100 -0.109 0.000 1.171 83 Y CB 1.941 40.344 38.460 -0.095 0.000 1.326 83 Y HN 0.807 nan 8.280 nan 0.000 0.513 84 E N 0.120 120.444 120.200 0.207 0.000 2.416 84 E HA 0.549 4.897 4.350 -0.004 0.000 0.280 84 E C -2.017 174.677 176.600 0.157 0.000 1.055 84 E CA -1.091 55.405 56.400 0.159 0.000 0.825 84 E CB 2.172 32.008 29.700 0.227 0.000 1.312 84 E HN 0.645 nan 8.360 nan 0.000 0.452 85 N N -0.128 118.649 118.700 0.129 0.000 3.243 85 N HA 0.283 5.021 4.740 -0.004 0.000 0.280 85 N C 0.044 175.609 175.510 0.092 0.000 1.545 85 N CA -0.869 52.248 53.050 0.111 0.000 0.854 85 N CB 0.269 38.825 38.487 0.115 0.000 1.612 85 N HN 0.314 nan 8.380 nan 0.000 0.577 86 K N -0.455 119.990 120.400 0.076 0.000 2.089 86 K HA -0.125 4.193 4.320 -0.004 0.000 0.210 86 K C 1.477 178.114 176.600 0.062 0.000 1.048 86 K CA 2.544 58.867 56.287 0.061 0.000 0.926 86 K CB -0.884 31.646 32.500 0.050 0.000 0.714 86 K HN 0.891 nan 8.250 nan 0.000 0.448 87 T N -2.247 112.351 114.554 0.072 0.000 3.039 87 T HA 0.059 4.407 4.350 -0.004 0.000 0.250 87 T C 0.458 175.211 174.700 0.088 0.000 1.052 87 T CA -0.010 62.134 62.100 0.073 0.000 1.125 87 T CB 0.405 69.317 68.868 0.073 0.000 0.908 87 T HN -0.082 nan 8.240 nan 0.000 0.473 88 D N 0.226 120.691 120.400 0.108 0.000 2.559 88 D HA 0.584 5.222 4.640 -0.004 0.000 0.250 88 D C -1.399 174.953 176.300 0.087 0.000 1.135 88 D CA -0.523 53.548 54.000 0.117 0.000 0.955 88 D CB 2.733 43.651 40.800 0.197 0.000 1.442 88 D HN 0.035 nan 8.370 nan 0.000 0.471 89 V N 1.315 121.253 119.914 0.041 0.000 2.448 89 V HA 0.390 4.508 4.120 -0.004 0.000 0.295 89 V C -0.365 175.646 176.094 -0.139 0.000 1.025 89 V CA -0.670 61.609 62.300 -0.034 0.000 0.859 89 V CB 1.483 33.267 31.823 -0.064 0.000 0.988 89 V HN 0.334 nan 8.190 nan 0.000 0.431 90 I N 5.912 126.350 120.570 -0.220 0.000 2.328 90 I HA 0.376 4.544 4.170 -0.004 0.000 0.287 90 I C -0.183 175.717 176.117 -0.361 0.000 1.012 90 I CA 0.042 61.083 61.300 -0.432 0.000 1.195 90 I CB 1.206 38.833 38.000 -0.622 0.000 1.350 90 I HN 0.340 nan 8.210 nan 0.000 0.464 91 L N 6.437 127.455 121.223 -0.341 0.000 2.260 91 L HA 0.426 4.764 4.340 -0.004 0.000 0.289 91 L C -0.338 176.382 176.870 -0.250 0.000 1.057 91 L CA -0.590 54.090 54.840 -0.266 0.000 0.811 91 L CB 0.676 42.621 42.059 -0.190 0.000 1.184 91 L HN 0.389 nan 8.230 nan 0.000 0.429 92 I N 5.729 126.158 120.570 -0.235 0.000 2.281 92 I HA 0.285 4.453 4.170 -0.004 0.000 0.293 92 I C 0.259 176.298 176.117 -0.130 0.000 1.085 92 I CA 0.023 61.173 61.300 -0.250 0.000 1.257 92 I CB 0.374 38.174 38.000 -0.334 0.000 1.430 92 I HN 0.481 nan 8.210 nan 0.000 0.489 93 L N 4.378 125.581 121.223 -0.033 0.000 2.365 93 L HA 0.457 4.795 4.340 -0.004 0.000 0.267 93 L C 0.805 177.792 176.870 0.195 0.000 1.033 93 L CA -0.935 53.940 54.840 0.057 0.000 0.802 93 L CB 1.131 43.224 42.059 0.057 0.000 1.267 93 L HN 0.496 nan 8.230 nan 0.000 0.457 94 E N 1.316 121.630 120.200 0.189 0.000 2.376 94 E HA 0.090 4.438 4.350 -0.004 0.000 0.266 94 E C -0.916 175.767 176.600 0.138 0.000 1.009 94 E CA -0.661 55.864 56.400 0.208 0.000 0.902 94 E CB 1.029 30.805 29.700 0.127 0.000 0.972 94 E HN 0.321 nan 8.360 nan 0.000 0.439 95 L N 5.284 126.563 121.223 0.094 0.000 2.380 95 L HA 0.184 4.522 4.340 -0.004 0.000 0.273 95 L C -1.087 175.804 176.870 0.035 0.000 1.138 95 L CA -0.060 54.811 54.840 0.052 0.000 0.832 95 L CB 1.323 43.384 42.059 0.003 0.000 1.124 95 L HN 0.384 nan 8.230 nan 0.000 0.454 96 V N 5.775 125.717 119.914 0.046 0.000 2.340 96 V HA 0.473 4.591 4.120 -0.004 0.000 0.277 96 V C 0.645 176.763 176.094 0.040 0.000 1.017 96 V CA -0.012 62.312 62.300 0.041 0.000 0.820 96 V CB 0.775 32.629 31.823 0.053 0.000 1.028 96 V HN 0.931 nan 8.190 nan 0.000 0.436 97 A N 2.790 125.628 122.820 0.030 0.000 2.415 97 A HA 0.473 4.791 4.320 -0.004 0.000 0.248 97 A C 1.775 179.384 177.584 0.041 0.000 1.299 97 A CA 0.648 52.706 52.037 0.033 0.000 0.899 97 A CB -0.020 18.993 19.000 0.022 0.000 0.997 97 A HN 0.907 nan 8.150 nan 0.000 0.506 98 G N -0.824 108.003 108.800 0.045 0.000 3.042 98 G HA2 0.452 4.410 3.960 -0.004 0.000 0.212 98 G HA3 0.452 4.410 3.960 -0.004 0.000 0.212 98 G C 0.864 175.813 174.900 0.081 0.000 1.166 98 G CA 0.534 45.669 45.100 0.058 0.000 0.767 98 G HN 1.543 nan 8.290 nan 0.000 0.546 99 G N -0.229 108.615 108.800 0.074 0.000 2.746 99 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.685 99 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.685 99 G C -0.455 174.496 174.900 0.085 0.000 1.350 99 G CA -0.656 44.497 45.100 0.089 0.000 0.837 99 G HN 0.389 nan 8.290 nan 0.000 0.564 100 E N -0.494 119.767 120.200 0.101 0.000 2.383 100 E HA 0.274 4.622 4.350 -0.004 0.000 0.264 100 E C 1.496 178.160 176.600 0.106 0.000 1.050 100 E CA -0.494 55.965 56.400 0.098 0.000 0.896 100 E CB 1.139 30.924 29.700 0.141 0.000 0.982 100 E HN 0.540 nan 8.360 nan 0.000 0.424 101 L N 4.098 125.337 121.223 0.028 0.000 2.131 101 L HA -0.159 4.179 4.340 -0.004 0.000 0.210 101 L C 1.613 178.534 176.870 0.085 0.000 1.092 101 L CA 1.542 56.350 54.840 -0.054 0.000 0.759 101 L CB -0.509 41.424 42.059 -0.210 0.000 0.903 101 L HN 0.666 nan 8.230 nan 0.000 0.435 102 F N 0.695 120.637 119.950 -0.013 0.000 2.046 102 F HA -0.267 4.258 4.527 -0.004 0.000 0.297 102 F C 2.242 178.070 175.800 0.046 0.000 1.123 102 F CA 2.254 60.263 58.000 0.015 0.000 1.199 102 F CB -0.489 38.516 39.000 0.007 0.000 0.972 102 F HN 0.222 nan 8.300 nan 0.000 0.474 103 D N -0.365 120.095 120.400 0.101 0.000 2.178 103 D HA -0.212 4.426 4.640 -0.004 0.000 0.201 103 D C 2.153 178.438 176.300 -0.025 0.000 0.980 103 D CA 1.282 55.276 54.000 -0.010 0.000 0.842 103 D CB -0.704 40.163 40.800 0.111 0.000 0.948 103 D HN 0.373 nan 8.370 nan 0.000 0.472 104 F N 1.557 121.460 119.950 -0.078 0.000 2.075 104 F HA -0.128 4.397 4.527 -0.004 0.000 0.297 104 F C 2.248 177.986 175.800 -0.104 0.000 1.113 104 F CA 1.141 59.103 58.000 -0.062 0.000 1.218 104 F CB -0.272 38.704 39.000 -0.040 0.000 0.984 104 F HN -0.163 nan 8.300 nan 0.000 0.472 105 L N -0.007 121.252 121.223 0.060 0.000 2.079 105 L HA -0.222 4.116 4.340 -0.004 0.000 0.210 105 L C 2.764 179.507 176.870 -0.211 0.000 1.081 105 L CA 1.066 55.868 54.840 -0.063 0.000 0.752 105 L CB -1.274 40.756 42.059 -0.049 0.000 0.896 105 L HN 0.281 nan 8.230 nan 0.000 0.433 106 A N 0.141 122.774 122.820 -0.312 0.000 1.902 106 A HA -0.211 4.107 4.320 -0.004 0.000 0.217 106 A C 2.132 179.577 177.584 -0.233 0.000 1.181 106 A CA 1.662 53.500 52.037 -0.330 0.000 0.623 106 A CB -0.374 18.369 19.000 -0.429 0.000 0.818 106 A HN 0.488 nan 8.150 nan 0.000 0.443 107 E N -0.721 119.332 120.200 -0.245 0.000 2.358 107 E HA -0.042 4.306 4.350 -0.004 0.000 0.195 107 E C 1.314 177.759 176.600 -0.257 0.000 1.010 107 E CA 0.731 56.991 56.400 -0.233 0.000 0.856 107 E CB 0.034 29.588 29.700 -0.244 0.000 0.795 107 E HN 0.547 nan 8.360 nan 0.000 0.504 108 K N -0.495 119.727 120.400 -0.297 0.000 2.373 108 K HA 0.078 4.396 4.320 -0.004 0.000 0.200 108 K C 1.090 177.599 176.600 -0.151 0.000 1.054 108 K CA 0.785 56.926 56.287 -0.243 0.000 1.065 108 K CB 0.878 33.187 32.500 -0.319 0.000 0.886 108 K HN 0.114 nan 8.250 nan 0.000 0.546 109 E N 0.659 120.772 120.200 -0.146 0.000 4.052 109 E HA -0.285 4.063 4.350 -0.004 0.000 0.197 109 E C 0.395 176.929 176.600 -0.109 0.000 1.231 109 E CA 1.859 58.185 56.400 -0.123 0.000 2.254 109 E CB -1.538 28.098 29.700 -0.108 0.000 1.844 109 E HN 0.273 nan 8.360 nan 0.000 0.340 110 S N -0.294 115.352 115.700 -0.090 0.000 2.546 110 S HA 0.728 5.196 4.470 -0.004 0.000 0.274 110 S C -0.642 173.944 174.600 -0.023 0.000 1.121 110 S CA -0.105 58.051 58.200 -0.074 0.000 0.887 110 S CB 1.048 64.173 63.200 -0.125 0.000 1.094 110 S HN 0.997 nan 8.310 nan 0.000 0.474 111 L N 2.141 123.375 121.223 0.019 0.000 2.335 111 L HA 0.644 4.982 4.340 -0.004 0.000 0.268 111 L C 0.703 177.600 176.870 0.046 0.000 1.016 111 L CA -1.099 53.783 54.840 0.069 0.000 0.805 111 L CB 1.576 43.732 42.059 0.163 0.000 1.311 111 L HN 0.771 nan 8.230 nan 0.000 0.456 112 T N -3.972 110.615 114.554 0.055 0.000 2.874 112 T HA 0.202 4.550 4.350 -0.004 0.000 0.281 112 T C 0.729 175.472 174.700 0.071 0.000 0.994 112 T CA -0.684 61.442 62.100 0.043 0.000 1.015 112 T CB 1.178 70.060 68.868 0.024 0.000 1.028 112 T HN 0.636 nan 8.240 nan 0.000 0.523 113 E N 0.273 120.531 120.200 0.096 0.000 2.153 113 E HA -0.160 4.188 4.350 -0.004 0.000 0.194 113 E C 2.019 178.619 176.600 -0.000 0.000 0.988 113 E CA 0.986 57.487 56.400 0.168 0.000 0.811 113 E CB 0.067 29.943 29.700 0.293 0.000 0.746 113 E HN 0.629 nan 8.360 nan 0.000 0.466 114 E N 1.096 121.276 120.200 -0.032 0.000 2.028 114 E HA -0.170 4.178 4.350 -0.004 0.000 0.191 114 E C 1.985 178.520 176.600 -0.108 0.000 0.988 114 E CA 0.947 57.285 56.400 -0.103 0.000 0.799 114 E CB -0.131 29.524 29.700 -0.075 0.000 0.755 114 E HN 0.397 nan 8.360 nan 0.000 0.447 115 E N 1.068 121.241 120.200 -0.044 0.000 2.051 115 E HA -0.158 4.189 4.350 -0.004 0.000 0.192 115 E C 2.106 178.724 176.600 0.030 0.000 0.991 115 E CA 1.044 57.422 56.400 -0.035 0.000 0.799 115 E CB -0.168 29.570 29.700 0.064 0.000 0.748 115 E HN 0.188 nan 8.360 nan 0.000 0.449 116 A N 1.450 124.328 122.820 0.097 0.000 1.865 116 A HA -0.232 4.086 4.320 -0.004 0.000 0.217 116 A C 2.513 180.106 177.584 0.015 0.000 1.191 116 A CA 2.461 54.592 52.037 0.156 0.000 0.623 116 A CB -1.298 17.816 19.000 0.191 0.000 0.826 116 A HN 0.420 nan 8.150 nan 0.000 0.444 117 T N -2.543 111.884 114.554 -0.213 0.000 2.962 117 T HA -0.086 4.262 4.350 -0.004 0.000 0.270 117 T C 1.530 176.080 174.700 -0.250 0.000 1.088 117 T CA 1.325 63.178 62.100 -0.411 0.000 1.127 117 T CB -0.203 68.245 68.868 -0.701 0.000 0.883 117 T HN 0.413 nan 8.240 nan 0.000 0.493 118 E N 0.707 120.781 120.200 -0.209 0.000 2.072 118 E HA 0.042 4.390 4.350 -0.004 0.000 0.191 118 E C 1.760 178.243 176.600 -0.195 0.000 0.985 118 E CA 0.889 57.144 56.400 -0.241 0.000 0.801 118 E CB -0.423 29.070 29.700 -0.344 0.000 0.750 118 E HN 0.652 nan 8.360 nan 0.000 0.452 119 F N 0.464 120.348 119.950 -0.109 0.000 2.098 119 F HA -0.154 4.371 4.527 -0.003 0.000 0.294 119 F C 2.422 178.179 175.800 -0.071 0.000 1.107 119 F CA 0.281 58.226 58.000 -0.091 0.000 1.234 119 F CB -0.106 38.848 39.000 -0.077 0.000 1.002 119 F HN 0.032 nan 8.300 nan 0.000 0.472 120 L N 0.814 122.117 121.223 0.134 0.000 2.043 120 L HA -0.266 4.072 4.340 -0.004 0.000 0.212 120 L C 2.173 179.053 176.870 0.017 0.000 1.075 120 L CA 2.031 56.905 54.840 0.056 0.000 0.752 120 L CB -0.953 41.090 42.059 -0.027 0.000 0.891 120 L HN 0.187 nan 8.230 nan 0.000 0.432 121 K N -0.857 119.515 120.400 -0.047 0.000 2.097 121 K HA -0.205 4.112 4.320 -0.004 0.000 0.206 121 K C 2.020 178.624 176.600 0.007 0.000 1.049 121 K CA 1.338 57.599 56.287 -0.043 0.000 0.933 121 K CB -0.047 32.397 32.500 -0.093 0.000 0.717 121 K HN 0.491 nan 8.250 nan 0.000 0.442 122 Q N 0.428 120.241 119.800 0.022 0.000 2.079 122 Q HA -0.083 4.255 4.340 -0.004 0.000 0.200 122 Q C 2.159 178.198 176.000 0.065 0.000 0.974 122 Q CA 1.140 56.974 55.803 0.052 0.000 0.840 122 Q CB -0.079 28.691 28.738 0.054 0.000 0.898 122 Q HN 0.319 nan 8.270 nan 0.000 0.430 123 I N 0.727 121.334 120.570 0.062 0.000 2.226 123 I HA -0.293 3.875 4.170 -0.004 0.000 0.245 123 I C 2.125 178.260 176.117 0.031 0.000 1.100 123 I CA 1.095 62.418 61.300 0.038 0.000 1.374 123 I CB -0.217 37.805 38.000 0.036 0.000 1.057 123 I HN 0.205 nan 8.210 nan 0.000 0.413 124 L N 0.254 121.508 121.223 0.052 0.000 2.056 124 L HA -0.203 4.135 4.340 -0.004 0.000 0.207 124 L C 2.315 179.225 176.870 0.068 0.000 1.078 124 L CA 1.172 56.047 54.840 0.057 0.000 0.749 124 L CB -0.832 41.272 42.059 0.074 0.000 0.901 124 L HN 0.321 nan 8.230 nan 0.000 0.433 125 N N 0.591 119.339 118.700 0.079 0.000 2.120 125 N HA -0.138 4.600 4.740 -0.004 0.000 0.188 125 N C 1.874 177.413 175.510 0.049 0.000 1.024 125 N CA 1.645 54.778 53.050 0.139 0.000 0.852 125 N CB -0.575 38.020 38.487 0.180 0.000 1.003 125 N HN 0.370 nan 8.380 nan 0.000 0.424 126 G N 0.625 109.418 108.800 -0.012 0.000 2.422 126 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.218 126 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.218 126 G C 1.672 176.551 174.900 -0.037 0.000 1.146 126 G CA 0.634 45.663 45.100 -0.118 0.000 0.769 126 G HN 0.212 nan 8.290 nan 0.000 0.547 127 V N -0.294 119.599 119.914 -0.035 0.000 2.591 127 V HA -0.094 4.023 4.120 -0.004 0.000 0.249 127 V C 2.216 178.223 176.094 -0.144 0.000 1.053 127 V CA 1.252 63.465 62.300 -0.146 0.000 1.068 127 V CB -0.599 31.082 31.823 -0.238 0.000 0.689 127 V HN 0.459 nan 8.190 nan 0.000 0.462 128 Y N 0.391 120.618 120.300 -0.122 0.000 2.181 128 Y HA -0.302 4.245 4.550 -0.004 0.000 0.288 128 Y C 2.453 178.366 175.900 0.021 0.000 1.146 128 Y CA 1.745 59.825 58.100 -0.034 0.000 1.164 128 Y CB -0.676 37.800 38.460 0.027 0.000 0.982 128 Y HN 0.375 nan 8.280 nan 0.000 0.515 129 Y N 0.258 120.465 120.300 -0.156 0.000 2.097 129 Y HA -0.281 4.268 4.550 -0.002 0.000 0.282 129 Y C 2.146 177.965 175.900 -0.134 0.000 1.152 129 Y CA 2.251 60.214 58.100 -0.230 0.000 1.136 129 Y CB -0.709 37.517 38.460 -0.389 0.000 0.975 129 Y HN 0.148 nan 8.280 nan 0.000 0.498 130 L N -0.901 120.284 121.223 -0.064 0.000 1.994 130 L HA -0.282 4.056 4.340 -0.004 0.000 0.208 130 L C 2.483 179.365 176.870 0.021 0.000 1.071 130 L CA 1.673 56.495 54.840 -0.030 0.000 0.745 130 L CB -0.972 41.196 42.059 0.181 0.000 0.892 130 L HN 0.266 nan 8.230 nan 0.000 0.431 131 H N -0.408 118.607 119.070 -0.091 0.000 2.422 131 H HA -0.109 4.445 4.556 -0.003 0.000 0.298 131 H C 2.599 177.837 175.328 -0.151 0.000 1.098 131 H CA 1.211 57.209 56.048 -0.083 0.000 1.315 131 H CB -0.368 29.388 29.762 -0.010 0.000 1.382 131 H HN 0.204 nan 8.280 nan 0.000 0.523 132 S N -0.096 115.520 115.700 -0.141 0.000 2.419 132 S HA -0.052 4.416 4.470 -0.004 0.000 0.233 132 S C 1.823 176.298 174.600 -0.209 0.000 1.016 132 S CA 0.734 58.789 58.200 -0.242 0.000 0.974 132 S CB -0.064 62.891 63.200 -0.409 0.000 0.786 132 S HN 0.311 nan 8.310 nan 0.000 0.492 133 L N 1.091 122.171 121.223 -0.237 0.000 2.653 133 L HA 0.213 4.551 4.340 -0.004 0.000 0.231 133 L C 0.101 176.903 176.870 -0.113 0.000 1.153 133 L CA -0.057 54.662 54.840 -0.202 0.000 0.933 133 L CB -0.126 41.761 42.059 -0.288 0.000 1.175 133 L HN 0.104 nan 8.230 nan 0.000 0.473 134 Q N 0.426 120.172 119.800 -0.089 0.000 2.478 134 Q HA -0.164 4.174 4.340 -0.004 0.000 0.286 134 Q C -0.393 175.583 176.000 -0.040 0.000 1.299 134 Q CA 1.022 56.783 55.803 -0.069 0.000 0.826 134 Q CB -1.899 26.805 28.738 -0.058 0.000 1.199 134 Q HN 0.502 nan 8.270 nan 0.000 0.451 135 I N 0.384 120.946 120.570 -0.014 0.000 2.330 135 I HA 0.516 4.683 4.170 -0.004 0.000 0.289 135 I C 0.496 176.637 176.117 0.040 0.000 1.001 135 I CA -0.577 60.745 61.300 0.037 0.000 1.193 135 I CB 1.706 39.752 38.000 0.078 0.000 1.345 135 I HN 0.171 nan 8.210 nan 0.000 0.461 136 A N 5.348 128.110 122.820 -0.097 0.000 2.274 136 A HA 0.261 4.579 4.320 -0.004 0.000 0.309 136 A C 0.749 178.156 177.584 -0.295 0.000 1.226 136 A CA -0.376 51.425 52.037 -0.394 0.000 0.853 136 A CB 0.275 18.653 19.000 -1.036 0.000 1.146 136 A HN 0.867 nan 8.150 nan 0.000 0.518 137 H N 2.534 121.468 119.070 -0.227 0.000 2.343 137 H HA -0.107 4.446 4.556 -0.004 0.000 0.303 137 H C 0.166 175.499 175.328 0.008 0.000 1.068 137 H CA 2.245 58.223 56.048 -0.117 0.000 1.359 137 H CB -0.044 29.628 29.762 -0.150 0.000 1.402 137 H HN 0.830 nan 8.280 nan 0.000 0.515 138 F N -0.408 119.670 119.950 0.212 0.000 2.825 138 F HA -0.233 4.292 4.527 -0.003 0.000 0.358 138 F C 0.409 176.294 175.800 0.143 0.000 0.639 138 F CA 1.352 59.430 58.000 0.130 0.000 1.153 138 F CB -1.632 37.414 39.000 0.076 0.000 1.610 138 F HN 0.318 nan 8.300 nan 0.000 0.305 139 D N 0.506 121.199 120.400 0.487 0.000 2.940 139 D HA 0.313 4.950 4.640 -0.004 0.000 0.366 139 D C -0.230 176.199 176.300 0.214 0.000 1.446 139 D CA 0.005 54.188 54.000 0.306 0.000 0.780 139 D CB 0.032 40.931 40.800 0.166 0.000 1.206 139 D HN 0.114 nan 8.370 nan 0.000 0.454 140 L N 1.952 123.214 121.223 0.064 0.000 2.361 140 L HA 0.342 4.680 4.340 -0.004 0.000 0.278 140 L C 0.396 177.104 176.870 -0.270 0.000 1.113 140 L CA 0.332 55.033 54.840 -0.231 0.000 0.849 140 L CB 0.372 42.318 42.059 -0.190 0.000 1.155 140 L HN 0.098 nan 8.230 nan 0.000 0.452 141 K N 2.100 122.256 120.400 -0.407 0.000 2.642 141 K HA 0.367 4.685 4.320 -0.004 0.000 0.290 141 K C -2.832 173.512 176.600 -0.426 0.000 1.006 141 K CA -1.479 54.355 56.287 -0.754 0.000 0.869 141 K CB 1.079 32.834 32.500 -1.242 0.000 1.499 141 K HN -0.119 nan 8.250 nan 0.000 0.403 142 P HA -0.229 nan 4.420 nan 0.000 0.218 142 P C 0.268 177.542 177.300 -0.043 0.000 1.152 142 P CA 1.678 64.733 63.100 -0.075 0.000 0.857 142 P CB 0.123 31.909 31.700 0.143 0.000 0.787 143 E N -1.468 118.658 120.200 -0.123 0.000 2.338 143 E HA -0.080 4.268 4.350 -0.004 0.000 0.197 143 E C 0.836 177.384 176.600 -0.087 0.000 1.007 143 E CA 0.726 57.057 56.400 -0.114 0.000 0.849 143 E CB -0.606 28.948 29.700 -0.243 0.000 0.774 143 E HN 0.275 nan 8.360 nan 0.000 0.506 144 N N 0.170 118.797 118.700 -0.122 0.000 2.273 144 N HA 0.194 4.932 4.740 -0.004 0.000 0.231 144 N C -0.727 174.725 175.510 -0.097 0.000 1.134 144 N CA 0.132 53.129 53.050 -0.089 0.000 0.856 144 N CB 0.745 39.180 38.487 -0.087 0.000 1.068 144 N HN 0.122 nan 8.380 nan 0.000 0.510 145 I N 1.156 121.677 120.570 -0.082 0.000 2.439 145 I HA 0.326 4.494 4.170 -0.004 0.000 0.285 145 I C -0.482 175.613 176.117 -0.036 0.000 1.021 145 I CA -0.444 60.813 61.300 -0.073 0.000 1.091 145 I CB 1.446 39.377 38.000 -0.114 0.000 1.242 145 I HN -0.280 nan 8.210 nan 0.000 0.439 146 M N 6.240 125.838 119.600 -0.003 0.000 2.472 146 M HA 0.529 5.007 4.480 -0.004 0.000 0.331 146 M C -0.714 175.596 176.300 0.017 0.000 1.170 146 M CA -0.875 54.435 55.300 0.017 0.000 1.009 146 M CB 1.952 34.576 32.600 0.040 0.000 1.672 146 M HN 0.264 nan 8.290 nan 0.000 0.453 147 L N 1.799 123.032 121.223 0.017 0.000 2.334 147 L HA 0.413 4.751 4.340 -0.004 0.000 0.275 147 L C 1.262 178.148 176.870 0.026 0.000 1.036 147 L CA 0.033 54.884 54.840 0.019 0.000 0.807 147 L CB 0.918 42.972 42.059 -0.009 0.000 1.231 147 L HN 0.683 nan 8.230 nan 0.000 0.438 148 L N 0.213 121.447 121.223 0.018 0.000 2.162 148 L HA 0.120 4.458 4.340 -0.004 0.000 0.205 148 L C 0.002 176.881 176.870 0.016 0.000 1.086 148 L CA 0.888 55.736 54.840 0.014 0.000 0.778 148 L CB 0.121 42.181 42.059 0.002 0.000 0.928 148 L HN 0.633 nan 8.230 nan 0.000 0.446 149 D N -0.514 119.895 120.400 0.016 0.000 2.613 149 D HA 0.069 4.707 4.640 -0.004 0.000 0.230 149 D C 0.216 176.543 176.300 0.045 0.000 1.365 149 D CA -0.384 53.633 54.000 0.028 0.000 0.976 149 D CB 1.372 42.180 40.800 0.013 0.000 1.415 149 D HN -0.023 nan 8.370 nan 0.000 0.589 150 R N 2.736 123.294 120.500 0.096 0.000 2.320 150 R HA 0.135 4.473 4.340 -0.004 0.000 0.211 150 R C -0.630 175.801 176.300 0.219 0.000 0.931 150 R CA -0.112 56.102 56.100 0.191 0.000 1.071 150 R CB -0.268 30.238 30.300 0.344 0.000 1.025 150 R HN 0.131 nan 8.270 nan 0.000 0.495 151 N N 1.022 119.793 118.700 0.118 0.000 2.376 151 N HA 0.146 4.884 4.740 -0.004 0.000 0.249 151 N C -0.913 174.633 175.510 0.061 0.000 1.140 151 N CA -0.007 53.097 53.050 0.091 0.000 0.870 151 N CB 1.243 39.764 38.487 0.057 0.000 1.124 151 N HN -0.032 nan 8.380 nan 0.000 0.505 152 V N 1.510 121.461 119.914 0.062 0.000 2.876 152 V HA 0.306 4.424 4.120 -0.004 0.000 0.312 152 V C -1.398 174.703 176.094 0.012 0.000 1.085 152 V CA -1.364 60.947 62.300 0.017 0.000 0.945 152 V CB 2.820 34.634 31.823 -0.015 0.000 1.017 152 V HN -0.037 nan 8.190 nan 0.000 0.428 153 P HA -0.100 nan 4.420 nan 0.000 0.219 153 P C 0.101 177.346 177.300 -0.091 0.000 1.146 153 P CA 1.113 64.198 63.100 -0.025 0.000 0.808 153 P CB 0.365 32.046 31.700 -0.033 0.000 0.779 154 K N -0.004 120.313 120.400 -0.138 0.000 2.827 154 K HA 0.365 4.683 4.320 -0.004 0.000 0.186 154 K C -2.827 173.611 176.600 -0.270 0.000 1.093 154 K CA -1.790 54.346 56.287 -0.253 0.000 0.993 154 K CB 1.348 33.725 32.500 -0.206 0.000 1.199 154 K HN -0.002 nan 8.250 nan 0.000 0.598 155 P HA 0.012 nan 4.420 nan 0.000 0.264 155 P C -0.594 176.591 177.300 -0.192 0.000 1.193 155 P CA -0.164 62.807 63.100 -0.215 0.000 0.763 155 P CB 0.566 32.148 31.700 -0.197 0.000 0.810 156 R N 3.113 123.560 120.500 -0.089 0.000 2.410 156 R HA 0.522 4.860 4.340 -0.004 0.000 0.288 156 R C 0.341 176.651 176.300 0.018 0.000 1.051 156 R CA -0.804 55.268 56.100 -0.046 0.000 1.021 156 R CB -0.294 29.983 30.300 -0.038 0.000 1.032 156 R HN 0.477 nan 8.270 nan 0.000 0.481 157 I N -2.363 118.239 120.570 0.053 0.000 2.957 157 I HA 0.647 4.815 4.170 -0.004 0.000 0.310 157 I C -0.499 175.656 176.117 0.063 0.000 1.063 157 I CA -0.786 60.557 61.300 0.072 0.000 1.033 157 I CB 1.924 39.994 38.000 0.116 0.000 1.230 157 I HN 0.307 nan 8.210 nan 0.000 0.447 158 K N 2.992 123.428 120.400 0.059 0.000 2.498 158 K HA 0.636 4.954 4.320 -0.004 0.000 0.254 158 K C -1.416 175.227 176.600 0.072 0.000 0.933 158 K CA -0.633 55.701 56.287 0.079 0.000 0.806 158 K CB 2.507 35.058 32.500 0.085 0.000 1.301 158 K HN 0.593 nan 8.250 nan 0.000 0.432 159 I N 4.628 125.256 120.570 0.098 0.000 2.472 159 I HA 0.319 4.486 4.170 -0.004 0.000 0.290 159 I C 0.402 176.623 176.117 0.174 0.000 1.016 159 I CA -0.394 60.940 61.300 0.056 0.000 1.348 159 I CB 0.617 38.621 38.000 0.007 0.000 1.417 159 I HN 0.546 nan 8.210 nan 0.000 0.521 160 I N 0.930 121.553 120.570 0.088 0.000 3.516 160 I HA 0.610 4.778 4.170 -0.004 0.000 0.297 160 I C -0.707 175.455 176.117 0.074 0.000 1.139 160 I CA -0.852 60.555 61.300 0.177 0.000 1.020 160 I CB 1.500 39.576 38.000 0.127 0.000 1.341 160 I HN 0.507 nan 8.210 nan 0.000 0.490 161 D N 0.665 121.144 120.400 0.132 0.000 3.278 161 D HA -0.234 4.403 4.640 -0.004 0.000 0.233 161 D C -0.769 175.442 176.300 -0.149 0.000 1.149 161 D CA 0.677 54.709 54.000 0.053 0.000 0.957 161 D CB -0.902 39.915 40.800 0.029 0.000 0.913 161 D HN 0.538 nan 8.370 nan 0.000 0.409 162 F N 0.586 120.519 119.950 -0.028 0.000 2.701 162 F HA 0.368 4.893 4.527 -0.004 0.000 0.295 162 F C 2.237 177.969 175.800 -0.113 0.000 1.165 162 F CA 0.211 58.129 58.000 -0.136 0.000 1.399 162 F CB 0.371 39.335 39.000 -0.061 0.000 0.996 162 F HN 0.375 nan 8.300 nan 0.000 0.513 163 G N -0.139 108.664 108.800 0.006 0.000 2.448 163 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.219 163 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.219 163 G C 1.413 176.322 174.900 0.016 0.000 1.127 163 G CA 0.608 45.723 45.100 0.026 0.000 0.766 163 G HN 0.434 nan 8.290 nan 0.000 0.552 164 L N 0.220 121.435 121.223 -0.012 0.000 2.766 164 L HA 0.403 4.741 4.340 -0.004 0.000 0.242 164 L C 1.492 178.487 176.870 0.209 0.000 1.136 164 L CA -0.483 54.421 54.840 0.107 0.000 0.933 164 L CB 0.302 42.450 42.059 0.148 0.000 1.241 164 L HN 0.174 nan 8.230 nan 0.000 0.522 165 A N 0.002 122.838 122.820 0.027 0.000 2.498 165 A HA 0.241 4.559 4.320 -0.004 0.000 0.239 165 A C -0.395 177.239 177.584 0.083 0.000 1.068 165 A CA 0.619 52.717 52.037 0.100 0.000 0.766 165 A CB -0.021 19.083 19.000 0.174 0.000 1.003 165 A HN 0.306 nan 8.150 nan 0.000 0.497 166 H N 1.045 120.233 119.070 0.197 0.000 2.930 166 H HA 0.276 4.830 4.556 -0.003 0.000 0.371 166 H C -0.701 174.700 175.328 0.123 0.000 1.169 166 H CA -0.934 55.233 56.048 0.199 0.000 1.157 166 H CB 1.673 31.635 29.762 0.334 0.000 1.789 166 H HN 0.567 nan 8.280 nan 0.000 0.547 167 K N 2.266 122.806 120.400 0.234 0.000 2.249 167 K HA 0.225 4.543 4.320 -0.004 0.000 0.280 167 K C -0.173 176.530 176.600 0.172 0.000 1.033 167 K CA -0.552 55.822 56.287 0.145 0.000 0.946 167 K CB 0.766 33.333 32.500 0.112 0.000 1.005 167 K HN 0.401 nan 8.250 nan 0.000 0.469 168 I N 4.268 124.900 120.570 0.103 0.000 2.557 168 I HA 0.086 4.254 4.170 -0.004 0.000 0.277 168 I C 0.402 176.565 176.117 0.077 0.000 1.106 168 I CA -0.291 61.075 61.300 0.111 0.000 1.180 168 I CB 0.555 38.582 38.000 0.046 0.000 1.392 168 I HN 0.411 nan 8.210 nan 0.000 0.506 169 D N 2.809 123.283 120.400 0.124 0.000 2.348 169 D HA 0.039 4.677 4.640 -0.004 0.000 0.211 169 D C 1.016 177.194 176.300 -0.204 0.000 0.998 169 D CA 1.039 55.013 54.000 -0.044 0.000 0.873 169 D CB 0.416 41.158 40.800 -0.097 0.000 0.925 169 D HN 0.313 nan 8.370 nan 0.000 0.524 170 F N -0.321 119.639 119.950 0.018 0.000 2.708 170 F HA 0.327 4.852 4.527 -0.003 0.000 0.300 170 F C 1.821 177.626 175.800 0.008 0.000 1.118 170 F CA -0.234 57.774 58.000 0.013 0.000 1.307 170 F CB 0.815 39.827 39.000 0.020 0.000 0.986 170 F HN -0.034 nan 8.300 nan 0.000 0.522 171 G N 1.407 110.278 108.800 0.119 0.000 2.347 171 G HA2 -0.363 3.595 3.960 -0.004 0.000 0.247 171 G HA3 -0.363 3.595 3.960 -0.004 0.000 0.247 171 G C 0.067 175.017 174.900 0.082 0.000 1.037 171 G CA 0.471 45.614 45.100 0.072 0.000 0.622 171 G HN 0.669 nan 8.290 nan 0.000 0.521 172 N N -1.063 117.713 118.700 0.127 0.000 2.636 172 N HA 0.532 5.270 4.740 -0.004 0.000 0.261 172 N C -1.575 174.011 175.510 0.128 0.000 1.195 172 N CA -0.770 52.345 53.050 0.109 0.000 0.902 172 N CB 1.451 39.973 38.487 0.058 0.000 1.627 172 N HN 0.046 nan 8.380 nan 0.000 0.491 173 E N 0.669 120.947 120.200 0.130 0.000 2.195 173 E HA 0.435 4.783 4.350 -0.004 0.000 0.271 173 E C -1.487 175.199 176.600 0.143 0.000 0.923 173 E CA -0.507 55.954 56.400 0.103 0.000 0.790 173 E CB 1.797 31.533 29.700 0.060 0.000 1.155 173 E HN 0.601 nan 8.360 nan 0.000 0.402 174 F N 3.650 123.552 119.950 -0.080 0.000 2.686 174 F HA 0.263 4.788 4.527 -0.004 0.000 0.365 174 F C -0.023 175.729 175.800 -0.080 0.000 1.196 174 F CA -0.768 57.186 58.000 -0.076 0.000 1.198 174 F CB 0.181 39.149 39.000 -0.054 0.000 1.454 174 F HN 0.358 nan 8.300 nan 0.000 0.539 175 K N 1.582 121.822 120.400 -0.267 0.000 2.895 175 K HA 0.284 4.601 4.320 -0.004 0.000 0.200 175 K C -0.053 176.409 176.600 -0.230 0.000 1.133 175 K CA -0.405 55.706 56.287 -0.294 0.000 1.060 175 K CB -0.121 32.268 32.500 -0.186 0.000 0.735 175 K HN 0.238 nan 8.250 nan 0.000 0.451 176 N N 1.332 119.908 118.700 -0.206 0.000 2.725 176 N HA -0.179 4.559 4.740 -0.004 0.000 0.249 176 N C -0.392 175.130 175.510 0.020 0.000 1.103 176 N CA 0.825 53.884 53.050 0.015 0.000 0.707 176 N CB -1.341 37.157 38.487 0.018 0.000 1.043 176 N HN 0.520 nan 8.380 nan 0.000 0.553 177 I N 0.522 120.995 120.570 -0.161 0.000 2.683 177 I HA 0.045 4.213 4.170 -0.004 0.000 0.286 177 I C 0.287 176.320 176.117 -0.141 0.000 1.175 177 I CA 0.626 61.801 61.300 -0.207 0.000 1.429 177 I CB 0.096 37.757 38.000 -0.566 0.000 1.371 177 I HN -0.042 nan 8.210 nan 0.000 0.569 178 F N 4.819 124.676 119.950 -0.155 0.000 2.588 178 F HA 0.619 5.144 4.527 -0.004 0.000 0.314 178 F C 0.264 176.014 175.800 -0.084 0.000 1.134 178 F CA -0.547 57.360 58.000 -0.156 0.000 0.961 178 F CB 1.605 40.512 39.000 -0.155 0.000 1.239 178 F HN 0.434 nan 8.300 nan 0.000 0.448 179 G N 1.526 110.478 108.800 0.252 0.000 3.099 179 G HA2 0.375 4.333 3.960 -0.004 0.000 0.151 179 G HA3 0.375 4.333 3.960 -0.004 0.000 0.151 179 G C -0.887 174.181 174.900 0.281 0.000 1.265 179 G CA -0.496 44.738 45.100 0.223 0.000 0.981 179 G HN 0.451 nan 8.290 nan 0.000 0.601 180 T N 2.800 117.483 114.554 0.215 0.000 2.737 180 T HA 0.311 4.659 4.350 -0.004 0.000 0.296 180 T C -1.509 173.342 174.700 0.252 0.000 0.922 180 T CA -0.709 61.529 62.100 0.230 0.000 1.079 180 T CB 1.726 70.751 68.868 0.261 0.000 0.892 180 T HN 0.092 nan 8.240 nan 0.000 0.514 181 P HA -0.227 nan 4.420 nan 0.000 0.222 181 P C 1.334 178.678 177.300 0.073 0.000 1.157 181 P CA 1.363 64.551 63.100 0.147 0.000 0.905 181 P CB 0.209 31.967 31.700 0.097 0.000 0.792 182 E N -2.290 117.936 120.200 0.042 0.000 2.153 182 E HA -0.154 4.194 4.350 -0.004 0.000 0.194 182 E C 1.270 177.676 176.600 -0.324 0.000 0.988 182 E CA 1.028 57.317 56.400 -0.184 0.000 0.811 182 E CB -0.393 29.044 29.700 -0.439 0.000 0.746 182 E HN 0.373 nan 8.360 nan 0.000 0.466 183 F N -0.205 119.840 119.950 0.159 0.000 2.704 183 F HA 0.103 4.628 4.527 -0.003 0.000 0.304 183 F C 0.696 176.610 175.800 0.191 0.000 1.094 183 F CA -0.528 57.594 58.000 0.204 0.000 1.275 183 F CB 0.342 39.432 39.000 0.149 0.000 1.073 183 F HN -0.200 nan 8.300 nan 0.000 0.586 184 V N -0.172 119.830 119.914 0.147 0.000 2.686 184 V HA 0.714 4.832 4.120 -0.004 0.000 0.295 184 V C 0.477 176.302 176.094 -0.449 0.000 1.055 184 V CA -1.512 60.711 62.300 -0.129 0.000 1.050 184 V CB 0.355 31.957 31.823 -0.367 0.000 0.984 184 V HN 0.117 nan 8.190 nan 0.000 0.482 185 A N 4.580 126.979 122.820 -0.701 0.000 2.313 185 A HA 0.614 4.932 4.320 -0.004 0.000 0.261 185 A C -1.067 175.857 177.584 -1.100 0.000 1.090 185 A CA -1.314 49.843 52.037 -1.466 0.000 0.807 185 A CB -0.052 18.421 19.000 -0.878 0.000 1.055 185 A HN 0.756 nan 8.150 nan 0.000 0.492 186 P HA -0.228 nan 4.420 nan 0.000 0.216 186 P C 1.270 178.274 177.300 -0.494 0.000 1.150 186 P CA 1.802 64.466 63.100 -0.727 0.000 0.843 186 P CB 0.066 31.394 31.700 -0.619 0.000 0.787 187 E N -0.208 119.733 120.200 -0.433 0.000 2.153 187 E HA -0.153 4.195 4.350 -0.004 0.000 0.194 187 E C 1.989 178.374 176.600 -0.358 0.000 0.988 187 E CA 1.189 57.412 56.400 -0.294 0.000 0.811 187 E CB -1.153 28.429 29.700 -0.196 0.000 0.746 187 E HN 0.301 nan 8.360 nan 0.000 0.466 188 I N 1.124 121.383 120.570 -0.517 0.000 2.333 188 I HA -0.185 3.982 4.170 -0.004 0.000 0.246 188 I C 2.509 178.046 176.117 -0.968 0.000 1.106 188 I CA 0.532 61.390 61.300 -0.737 0.000 1.411 188 I CB -0.037 37.445 38.000 -0.864 0.000 1.082 188 I HN -0.054 nan 8.210 nan 0.000 0.420 189 V N 1.163 120.612 119.914 -0.774 0.000 2.407 189 V HA -0.266 3.852 4.120 -0.004 0.000 0.248 189 V C 1.440 177.275 176.094 -0.432 0.000 1.055 189 V CA 2.036 64.018 62.300 -0.530 0.000 1.049 189 V CB -0.845 30.766 31.823 -0.353 0.000 0.662 189 V HN 0.464 nan 8.190 nan 0.000 0.455 190 N N -1.467 117.034 118.700 -0.332 0.000 2.336 190 N HA 0.096 4.834 4.740 -0.004 0.000 0.189 190 N C -0.281 175.273 175.510 0.074 0.000 1.113 190 N CA -0.061 52.934 53.050 -0.092 0.000 0.858 190 N CB 0.017 38.465 38.487 -0.066 0.000 0.970 190 N HN 0.491 nan 8.380 nan 0.000 0.471 191 Y N -0.375 119.921 120.300 -0.006 0.000 3.389 191 Y HA -0.280 4.267 4.550 -0.003 0.000 0.213 191 Y C -0.173 175.842 175.900 0.190 0.000 1.272 191 Y CA 0.146 58.281 58.100 0.058 0.000 1.444 191 Y CB -2.606 35.903 38.460 0.081 0.000 1.445 191 Y HN 0.220 nan 8.280 nan 0.000 0.583 192 E N 0.162 120.457 120.200 0.158 0.000 2.254 192 E HA 0.421 4.769 4.350 -0.004 0.000 0.261 192 E C -2.270 174.404 176.600 0.124 0.000 1.051 192 E CA -2.338 54.130 56.400 0.113 0.000 0.902 192 E CB 0.670 30.357 29.700 -0.022 0.000 1.168 192 E HN -0.105 nan 8.360 nan 0.000 0.423 193 P HA -0.046 nan 4.420 nan 0.000 0.265 193 P C -0.991 176.331 177.300 0.037 0.000 1.187 193 P CA 0.729 63.843 63.100 0.023 0.000 0.766 193 P CB 0.377 31.992 31.700 -0.142 0.000 0.820 194 L N 1.940 123.206 121.223 0.072 0.000 2.333 194 L HA 0.873 5.211 4.340 -0.004 0.000 0.269 194 L C 0.900 177.885 176.870 0.193 0.000 1.010 194 L CA -0.434 54.464 54.840 0.096 0.000 0.818 194 L CB 2.143 44.195 42.059 -0.012 0.000 1.306 194 L HN 0.478 nan 8.230 nan 0.000 0.430 195 G N 0.264 109.190 108.800 0.210 0.000 2.911 195 G HA2 0.424 4.381 3.960 -0.004 0.000 0.299 195 G HA3 0.424 4.381 3.960 -0.004 0.000 0.299 195 G C 0.263 175.160 174.900 -0.006 0.000 1.283 195 G CA -0.769 44.399 45.100 0.113 0.000 0.805 195 G HN 0.481 nan 8.290 nan 0.000 0.548 196 L N -0.043 121.077 121.223 -0.172 0.000 2.261 196 L HA -0.063 4.274 4.340 -0.004 0.000 0.216 196 L C 2.638 179.420 176.870 -0.146 0.000 1.114 196 L CA 1.211 55.801 54.840 -0.418 0.000 0.777 196 L CB -0.307 41.310 42.059 -0.736 0.000 0.910 196 L HN 0.514 nan 8.230 nan 0.000 0.440 197 E N 0.670 120.860 120.200 -0.016 0.000 2.160 197 E HA -0.217 4.130 4.350 -0.004 0.000 0.195 197 E C 2.312 178.997 176.600 0.141 0.000 0.991 197 E CA 1.307 57.755 56.400 0.079 0.000 0.810 197 E CB -0.362 29.377 29.700 0.066 0.000 0.742 197 E HN 0.481 nan 8.360 nan 0.000 0.466 198 A N 1.221 124.127 122.820 0.143 0.000 1.978 198 A HA -0.235 4.083 4.320 -0.004 0.000 0.220 198 A C 1.573 179.299 177.584 0.237 0.000 1.170 198 A CA 1.786 53.937 52.037 0.191 0.000 0.636 198 A CB -0.397 18.797 19.000 0.322 0.000 0.810 198 A HN 0.106 nan 8.150 nan 0.000 0.448 199 D N -0.517 120.001 120.400 0.197 0.000 2.144 199 D HA -0.113 4.524 4.640 -0.004 0.000 0.200 199 D C 1.916 178.346 176.300 0.217 0.000 0.978 199 D CA 1.091 55.216 54.000 0.208 0.000 0.833 199 D CB -0.270 40.676 40.800 0.244 0.000 0.961 199 D HN 0.275 nan 8.370 nan 0.000 0.470 200 M N -0.417 119.324 119.600 0.234 0.000 2.213 200 M HA -0.123 4.355 4.480 -0.004 0.000 0.263 200 M C 2.074 178.483 176.300 0.183 0.000 1.062 200 M CA 0.717 56.123 55.300 0.177 0.000 1.105 200 M CB -1.195 31.499 32.600 0.156 0.000 1.385 200 M HN 0.322 nan 8.290 nan 0.000 0.417 201 W N 1.270 122.602 121.300 0.053 0.000 2.379 201 W HA -0.129 4.528 4.660 -0.004 0.000 0.307 201 W C 1.962 178.529 176.519 0.080 0.000 1.200 201 W CA 1.693 59.060 57.345 0.038 0.000 1.297 201 W CB -0.604 28.860 29.460 0.007 0.000 1.140 201 W HN 0.205 nan 8.180 nan 0.000 0.507 202 S N 1.493 117.448 115.700 0.425 0.000 2.383 202 S HA -0.216 4.252 4.470 -0.004 0.000 0.229 202 S C 1.872 176.608 174.600 0.226 0.000 1.030 202 S CA 1.800 60.222 58.200 0.369 0.000 1.002 202 S CB -0.570 62.817 63.200 0.311 0.000 0.829 202 S HN 0.278 nan 8.310 nan 0.000 0.467 203 I N 1.417 122.082 120.570 0.159 0.000 2.264 203 I HA -0.171 3.997 4.170 -0.004 0.000 0.248 203 I C 2.661 178.868 176.117 0.151 0.000 1.111 203 I CA 1.143 62.531 61.300 0.148 0.000 1.382 203 I CB -0.842 37.243 38.000 0.140 0.000 1.060 203 I HN 0.377 nan 8.210 nan 0.000 0.418 204 G N 0.490 109.309 108.800 0.031 0.000 2.421 204 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.216 204 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.216 204 G C 1.698 176.583 174.900 -0.025 0.000 1.171 204 G CA 0.942 46.012 45.100 -0.050 0.000 0.775 204 G HN 0.242 nan 8.290 nan 0.000 0.543 205 V N 1.228 121.092 119.914 -0.083 0.000 2.295 205 V HA -0.176 3.942 4.120 -0.004 0.000 0.246 205 V C 2.796 179.014 176.094 0.205 0.000 1.049 205 V CA 1.640 63.929 62.300 -0.019 0.000 1.024 205 V CB -0.458 31.384 31.823 0.031 0.000 0.648 205 V HN 0.391 nan 8.190 nan 0.000 0.447 206 I N 0.043 120.793 120.570 0.300 0.000 2.208 206 I HA -0.276 3.892 4.170 -0.004 0.000 0.245 206 I C 2.562 178.832 176.117 0.254 0.000 1.097 206 I CA 2.003 63.483 61.300 0.299 0.000 1.363 206 I CB -0.666 37.454 38.000 0.201 0.000 1.051 206 I HN 0.345 nan 8.210 nan 0.000 0.413 207 T N -0.180 114.532 114.554 0.263 0.000 2.708 207 T HA -0.264 4.084 4.350 -0.004 0.000 0.266 207 T C 1.784 176.669 174.700 0.307 0.000 1.037 207 T CA 1.576 63.852 62.100 0.294 0.000 1.146 207 T CB -0.522 68.570 68.868 0.374 0.000 0.865 207 T HN 0.321 nan 8.240 nan 0.000 0.435 208 Y N 1.547 121.954 120.300 0.178 0.000 2.114 208 Y HA -0.158 4.390 4.550 -0.004 0.000 0.282 208 Y C 2.062 178.086 175.900 0.206 0.000 1.165 208 Y CA 0.979 59.224 58.100 0.242 0.000 1.148 208 Y CB -0.524 37.989 38.460 0.087 0.000 0.972 208 Y HN 0.188 nan 8.280 nan 0.000 0.504 209 I N -0.537 120.278 120.570 0.409 0.000 2.179 209 I HA -0.358 3.810 4.170 -0.004 0.000 0.242 209 I C 2.363 178.561 176.117 0.135 0.000 1.088 209 I CA 1.368 62.828 61.300 0.267 0.000 1.357 209 I CB -0.516 37.641 38.000 0.262 0.000 1.051 209 I HN 0.238 nan 8.210 nan 0.000 0.409 210 L N 0.134 121.445 121.223 0.146 0.000 2.043 210 L HA -0.254 4.084 4.340 -0.004 0.000 0.212 210 L C 2.423 179.330 176.870 0.061 0.000 1.075 210 L CA 1.509 56.412 54.840 0.105 0.000 0.752 210 L CB -0.505 41.641 42.059 0.145 0.000 0.891 210 L HN 0.318 nan 8.230 nan 0.000 0.432 211 L N -1.244 120.004 121.223 0.042 0.000 2.341 211 L HA -0.048 4.290 4.340 -0.004 0.000 0.214 211 L C 2.323 179.011 176.870 -0.303 0.000 1.115 211 L CA 1.056 55.857 54.840 -0.065 0.000 0.820 211 L CB -0.135 41.921 42.059 -0.005 0.000 0.944 211 L HN 0.348 nan 8.230 nan 0.000 0.452 212 S N -2.236 113.239 115.700 -0.374 0.000 2.589 212 S HA 0.240 4.708 4.470 -0.004 0.000 0.235 212 S C 1.459 175.805 174.600 -0.423 0.000 1.051 212 S CA 0.413 58.267 58.200 -0.577 0.000 0.978 212 S CB 1.051 63.705 63.200 -0.911 0.000 0.929 212 S HN 0.359 nan 8.310 nan 0.000 0.523 213 G N 1.152 109.822 108.800 -0.217 0.000 2.148 213 G HA2 -0.006 3.952 3.960 -0.004 0.000 0.254 213 G HA3 -0.006 3.952 3.960 -0.004 0.000 0.254 213 G C 0.167 174.972 174.900 -0.158 0.000 0.981 213 G CA 0.142 45.139 45.100 -0.172 0.000 0.670 213 G HN 1.448 nan 8.290 nan 0.000 0.528 214 A N -0.748 122.017 122.820 -0.091 0.000 2.374 214 A HA 0.876 5.193 4.320 -0.004 0.000 0.317 214 A C 0.160 177.878 177.584 0.223 0.000 1.094 214 A CA 0.531 52.593 52.037 0.041 0.000 0.765 214 A CB 1.724 20.739 19.000 0.025 0.000 1.268 214 A HN 1.283 nan 8.150 nan 0.000 0.438 215 S N 1.799 117.559 115.700 0.100 0.000 2.475 215 S HA 0.471 4.939 4.470 -0.004 0.000 0.281 215 S C -1.065 173.381 174.600 -0.256 0.000 1.198 215 S CA -1.485 56.682 58.200 -0.055 0.000 1.063 215 S CB 0.752 63.912 63.200 -0.066 0.000 0.972 215 S HN 0.573 nan 8.310 nan 0.000 0.486 216 P HA -0.033 nan 4.420 nan 0.000 0.217 216 P C 0.474 177.221 177.300 -0.922 0.000 1.150 216 P CA 1.360 63.725 63.100 -1.225 0.000 0.832 216 P CB 0.016 30.510 31.700 -2.011 0.000 0.787 217 F N -1.633 118.177 119.950 -0.234 0.000 2.706 217 F HA 0.262 4.786 4.527 -0.004 0.000 0.308 217 F C 1.090 176.851 175.800 -0.065 0.000 1.095 217 F CA -0.890 57.051 58.000 -0.099 0.000 1.244 217 F CB -0.675 38.292 39.000 -0.055 0.000 1.063 217 F HN -0.227 nan 8.300 nan 0.000 0.582 218 L N 1.903 123.145 121.223 0.032 0.000 2.667 218 L HA 0.328 4.666 4.340 -0.004 0.000 0.278 218 L C 0.518 177.420 176.870 0.054 0.000 1.217 218 L CA 0.213 55.075 54.840 0.036 0.000 0.935 218 L CB -0.399 41.667 42.059 0.012 0.000 1.193 218 L HN 0.181 nan 8.230 nan 0.000 0.493 219 G N 3.146 111.982 108.800 0.060 0.000 2.644 219 G HA2 0.298 4.256 3.960 -0.004 0.000 0.307 219 G HA3 0.298 4.256 3.960 -0.004 0.000 0.307 219 G C 0.130 175.060 174.900 0.049 0.000 1.250 219 G CA -0.311 44.822 45.100 0.057 0.000 0.996 219 G HN 0.631 nan 8.290 nan 0.000 0.489 220 D N -0.637 119.790 120.400 0.045 0.000 2.264 220 D HA -0.008 4.629 4.640 -0.004 0.000 0.208 220 D C 1.587 177.910 176.300 0.039 0.000 0.966 220 D CA 1.611 55.636 54.000 0.041 0.000 0.864 220 D CB 0.157 40.979 40.800 0.037 0.000 0.933 220 D HN 0.505 nan 8.370 nan 0.000 0.499 221 T N -3.586 110.992 114.554 0.039 0.000 2.864 221 T HA 0.369 4.717 4.350 -0.004 0.000 0.289 221 T C 0.885 175.608 174.700 0.037 0.000 1.082 221 T CA -0.864 61.258 62.100 0.037 0.000 1.009 221 T CB 2.620 71.509 68.868 0.035 0.000 1.234 221 T HN -0.323 nan 8.240 nan 0.000 0.526 222 K N 0.278 120.697 120.400 0.032 0.000 2.057 222 K HA -0.127 4.191 4.320 -0.004 0.000 0.206 222 K C 2.637 179.251 176.600 0.023 0.000 1.050 222 K CA 1.603 57.904 56.287 0.024 0.000 0.935 222 K CB -0.129 32.374 32.500 0.005 0.000 0.715 222 K HN 0.724 nan 8.250 nan 0.000 0.439 223 Q N 1.252 121.071 119.800 0.031 0.000 2.096 223 Q HA -0.217 4.121 4.340 -0.004 0.000 0.204 223 Q C 1.539 177.560 176.000 0.037 0.000 0.982 223 Q CA 1.596 57.421 55.803 0.037 0.000 0.850 223 Q CB -0.347 28.421 28.738 0.050 0.000 0.901 223 Q HN 0.406 nan 8.270 nan 0.000 0.422 224 E N 0.626 120.850 120.200 0.039 0.000 2.051 224 E HA -0.119 4.229 4.350 -0.004 0.000 0.192 224 E C 2.090 178.721 176.600 0.051 0.000 0.991 224 E CA 1.780 58.206 56.400 0.044 0.000 0.799 224 E CB -0.006 29.721 29.700 0.045 0.000 0.748 224 E HN 0.455 nan 8.360 nan 0.000 0.449 225 T N 1.630 116.215 114.554 0.052 0.000 2.684 225 T HA -0.161 4.187 4.350 -0.004 0.000 0.267 225 T C 1.947 176.667 174.700 0.034 0.000 1.036 225 T CA 0.977 63.115 62.100 0.064 0.000 1.148 225 T CB -0.236 68.665 68.868 0.055 0.000 0.863 225 T HN 0.093 nan 8.240 nan 0.000 0.436 226 L N 0.608 121.840 121.223 0.014 0.000 2.083 226 L HA -0.084 4.254 4.340 -0.004 0.000 0.209 226 L C 3.021 179.865 176.870 -0.042 0.000 1.083 226 L CA 1.134 55.962 54.840 -0.020 0.000 0.752 226 L CB -0.672 41.398 42.059 0.018 0.000 0.899 226 L HN 0.246 nan 8.230 nan 0.000 0.433 227 A N 0.507 123.326 122.820 -0.001 0.000 1.873 227 A HA -0.229 4.089 4.320 -0.004 0.000 0.215 227 A C 2.010 179.599 177.584 0.009 0.000 1.186 227 A CA 2.111 54.151 52.037 0.005 0.000 0.616 227 A CB -0.801 18.216 19.000 0.027 0.000 0.823 227 A HN 0.505 nan 8.150 nan 0.000 0.442 228 N N -0.330 118.399 118.700 0.049 0.000 2.166 228 N HA -0.114 4.624 4.740 -0.004 0.000 0.186 228 N C 1.558 177.089 175.510 0.035 0.000 1.019 228 N CA 1.274 54.405 53.050 0.134 0.000 0.856 228 N CB -0.215 38.426 38.487 0.256 0.000 0.993 228 N HN 0.255 nan 8.380 nan 0.000 0.426 229 V N 0.202 119.989 119.914 -0.213 0.000 2.261 229 V HA -0.242 3.876 4.120 -0.004 0.000 0.246 229 V C 2.376 178.230 176.094 -0.401 0.000 1.047 229 V CA 1.670 63.602 62.300 -0.612 0.000 1.015 229 V CB -0.622 30.887 31.823 -0.522 0.000 0.642 229 V HN 0.320 nan 8.190 nan 0.000 0.446 230 S N -0.351 115.196 115.700 -0.255 0.000 2.383 230 S HA -0.158 4.310 4.470 -0.004 0.000 0.229 230 S C 1.862 176.405 174.600 -0.094 0.000 1.030 230 S CA 1.542 59.625 58.200 -0.194 0.000 1.002 230 S CB -0.287 62.837 63.200 -0.126 0.000 0.829 230 S HN 0.631 nan 8.310 nan 0.000 0.467 231 A N -0.033 122.770 122.820 -0.029 0.000 2.251 231 A HA 0.446 4.763 4.320 -0.004 0.000 0.209 231 A C 0.986 178.637 177.584 0.112 0.000 1.187 231 A CA 0.482 52.541 52.037 0.036 0.000 0.823 231 A CB -0.244 18.785 19.000 0.049 0.000 0.846 231 A HN 0.836 nan 8.150 nan 0.000 0.486 232 V N -0.206 119.797 119.914 0.149 0.000 5.767 232 V HA -0.245 3.873 4.120 -0.004 0.000 0.311 232 V C 0.251 176.647 176.094 0.503 0.000 0.532 232 V CA 1.225 63.767 62.300 0.403 0.000 0.659 232 V CB -2.580 29.460 31.823 0.362 0.000 0.353 232 V HN 0.855 nan 8.190 nan 0.000 1.082 233 N N 1.923 120.915 118.700 0.487 0.000 2.555 233 N HA 0.533 5.271 4.740 -0.004 0.000 0.244 233 N C -0.668 175.037 175.510 0.326 0.000 1.114 233 N CA -0.403 52.840 53.050 0.322 0.000 0.963 233 N CB 0.352 38.966 38.487 0.212 0.000 1.276 233 N HN 0.733 nan 8.380 nan 0.000 0.510 234 Y N 0.704 120.967 120.300 -0.062 0.000 2.624 234 Y HA 0.487 5.035 4.550 -0.003 0.000 0.334 234 Y C -1.755 173.940 175.900 -0.342 0.000 1.155 234 Y CA -1.222 56.654 58.100 -0.374 0.000 1.046 234 Y CB 0.788 38.682 38.460 -0.942 0.000 1.316 234 Y HN 0.399 nan 8.280 nan 0.000 0.457 235 E N 1.642 121.503 120.200 -0.565 0.000 2.433 235 E HA 0.465 4.813 4.350 -0.004 0.000 0.278 235 E C -2.061 174.326 176.600 -0.355 0.000 0.976 235 E CA -1.040 54.992 56.400 -0.613 0.000 0.793 235 E CB 2.072 31.590 29.700 -0.304 0.000 1.311 235 E HN 0.436 nan 8.360 nan 0.000 0.460 236 F N 1.863 121.703 119.950 -0.183 0.000 2.406 236 F HA 0.201 4.725 4.527 -0.004 0.000 0.358 236 F C 0.417 176.191 175.800 -0.045 0.000 1.161 236 F CA -0.546 57.243 58.000 -0.353 0.000 1.185 236 F CB 0.426 39.054 39.000 -0.620 0.000 1.421 236 F HN 0.190 nan 8.300 nan 0.000 0.576 237 E N 2.796 123.187 120.200 0.319 0.000 2.480 237 E HA -0.076 4.271 4.350 -0.004 0.000 0.258 237 E C 0.788 177.515 176.600 0.212 0.000 0.984 237 E CA 0.223 56.726 56.400 0.171 0.000 0.930 237 E CB 0.569 30.246 29.700 -0.038 0.000 0.936 237 E HN 0.539 nan 8.360 nan 0.000 0.466 238 D N 2.764 123.218 120.400 0.090 0.000 2.158 238 D HA -0.221 4.417 4.640 -0.004 0.000 0.197 238 D C 1.479 177.810 176.300 0.052 0.000 0.995 238 D CA 1.167 55.217 54.000 0.084 0.000 0.846 238 D CB 0.149 40.967 40.800 0.030 0.000 0.941 238 D HN 0.634 nan 8.370 nan 0.000 0.456 239 E N -0.614 119.550 120.200 -0.061 0.000 2.204 239 E HA -0.173 4.175 4.350 -0.004 0.000 0.195 239 E C 1.460 178.107 176.600 0.079 0.000 0.990 239 E CA 0.868 57.218 56.400 -0.083 0.000 0.821 239 E CB 0.061 29.608 29.700 -0.255 0.000 0.750 239 E HN 0.522 nan 8.360 nan 0.000 0.477 240 Y N -2.325 117.987 120.300 0.020 0.000 2.522 240 Y HA 0.077 4.626 4.550 -0.003 0.000 0.277 240 Y C 1.033 176.708 175.900 -0.375 0.000 1.104 240 Y CA -0.385 57.607 58.100 -0.181 0.000 1.260 240 Y CB 0.505 38.841 38.460 -0.207 0.000 1.151 240 Y HN -0.010 nan 8.280 nan 0.000 0.539 241 F N -0.551 119.467 119.950 0.113 0.000 2.661 241 F HA 0.071 4.596 4.527 -0.004 0.000 0.306 241 F C 2.175 177.962 175.800 -0.021 0.000 1.094 241 F CA -0.048 57.958 58.000 0.010 0.000 1.254 241 F CB -0.004 38.985 39.000 -0.020 0.000 1.040 241 F HN -0.072 nan 8.300 nan 0.000 0.562 242 S N 0.035 115.814 115.700 0.132 0.000 2.402 242 S HA -0.273 4.195 4.470 -0.004 0.000 0.233 242 S C 1.251 175.875 174.600 0.041 0.000 1.030 242 S CA 1.822 60.063 58.200 0.069 0.000 1.003 242 S CB -0.702 62.525 63.200 0.044 0.000 0.813 242 S HN 0.578 nan 8.310 nan 0.000 0.477 243 N N 0.853 119.570 118.700 0.028 0.000 2.238 243 N HA 0.169 4.906 4.740 -0.004 0.000 0.222 243 N C -0.936 174.583 175.510 0.014 0.000 1.133 243 N CA -0.100 52.958 53.050 0.014 0.000 0.854 243 N CB 0.599 39.088 38.487 0.004 0.000 1.041 243 N HN 0.287 nan 8.380 nan 0.000 0.510 244 T N 0.625 115.197 114.554 0.029 0.000 2.845 244 T HA 0.170 4.518 4.350 -0.004 0.000 0.288 244 T C 0.566 175.256 174.700 -0.018 0.000 0.980 244 T CA -0.704 61.412 62.100 0.027 0.000 1.071 244 T CB 1.405 70.340 68.868 0.112 0.000 0.941 244 T HN 0.119 nan 8.240 nan 0.000 0.487 245 S N 1.828 117.513 115.700 -0.024 0.000 2.568 245 S HA 0.296 4.763 4.470 -0.004 0.000 0.282 245 S C 1.615 176.130 174.600 -0.142 0.000 1.338 245 S CA -0.386 57.787 58.200 -0.045 0.000 1.045 245 S CB 0.632 63.846 63.200 0.025 0.000 0.873 245 S HN 0.818 nan 8.310 nan 0.000 0.516 246 A N 2.491 125.244 122.820 -0.112 0.000 2.067 246 A HA 0.065 4.383 4.320 -0.004 0.000 0.219 246 A C 1.994 179.482 177.584 -0.161 0.000 1.158 246 A CA 0.770 52.716 52.037 -0.150 0.000 0.661 246 A CB -0.706 18.243 19.000 -0.086 0.000 0.801 246 A HN 0.881 nan 8.150 nan 0.000 0.452 247 L N -1.152 119.999 121.223 -0.120 0.000 2.109 247 L HA -0.132 4.206 4.340 -0.004 0.000 0.207 247 L C 3.015 179.659 176.870 -0.377 0.000 1.086 247 L CA 1.021 55.819 54.840 -0.070 0.000 0.760 247 L CB -0.410 41.713 42.059 0.107 0.000 0.910 247 L HN 0.464 nan 8.230 nan 0.000 0.437 248 A N 0.021 122.356 122.820 -0.809 0.000 1.898 248 A HA -0.214 4.103 4.320 -0.004 0.000 0.216 248 A C 2.242 179.361 177.584 -0.776 0.000 1.181 248 A CA 1.482 52.618 52.037 -1.501 0.000 0.620 248 A CB -0.259 18.031 19.000 -1.182 0.000 0.819 248 A HN 0.307 nan 8.150 nan 0.000 0.442 249 K N -0.319 119.723 120.400 -0.596 0.000 2.057 249 K HA -0.161 4.157 4.320 -0.004 0.000 0.207 249 K C 1.873 178.305 176.600 -0.280 0.000 1.049 249 K CA 1.260 57.127 56.287 -0.700 0.000 0.931 249 K CB -0.235 31.625 32.500 -1.068 0.000 0.714 249 K HN 0.608 nan 8.250 nan 0.000 0.440 250 D N 0.726 121.030 120.400 -0.160 0.000 2.104 250 D HA -0.216 4.422 4.640 -0.004 0.000 0.194 250 D C 1.837 178.191 176.300 0.090 0.000 0.994 250 D CA 1.156 55.181 54.000 0.041 0.000 0.830 250 D CB -0.048 40.836 40.800 0.139 0.000 0.959 250 D HN 0.106 nan 8.370 nan 0.000 0.452 251 F N 1.395 121.208 119.950 -0.228 0.000 2.091 251 F HA -0.183 4.342 4.527 -0.003 0.000 0.299 251 F C 2.384 178.065 175.800 -0.198 0.000 1.103 251 F CA 1.425 59.139 58.000 -0.476 0.000 1.228 251 F CB -0.349 38.240 39.000 -0.684 0.000 0.984 251 F HN -0.055 nan 8.300 nan 0.000 0.477 252 I N -0.130 120.488 120.570 0.079 0.000 2.179 252 I HA -0.289 3.878 4.170 -0.004 0.000 0.242 252 I C 2.569 178.718 176.117 0.054 0.000 1.088 252 I CA 1.493 62.857 61.300 0.106 0.000 1.357 252 I CB -0.483 37.696 38.000 0.299 0.000 1.051 252 I HN 0.066 nan 8.210 nan 0.000 0.409 253 R N 1.134 121.740 120.500 0.176 0.000 2.127 253 R HA -0.115 4.223 4.340 -0.004 0.000 0.238 253 R C 2.133 178.472 176.300 0.066 0.000 1.134 253 R CA 1.277 57.493 56.100 0.193 0.000 0.975 253 R CB -0.053 30.388 30.300 0.236 0.000 0.865 253 R HN 0.274 nan 8.270 nan 0.000 0.447 254 R N -0.442 120.052 120.500 -0.010 0.000 2.313 254 R HA 0.071 4.409 4.340 -0.004 0.000 0.199 254 R C 1.438 177.689 176.300 -0.082 0.000 0.958 254 R CA 0.409 56.492 56.100 -0.028 0.000 1.047 254 R CB 0.244 30.533 30.300 -0.018 0.000 0.955 254 R HN 0.287 nan 8.270 nan 0.000 0.481 255 L N -0.205 120.930 121.223 -0.147 0.000 2.467 255 L HA 0.146 4.484 4.340 -0.004 0.000 0.213 255 L C 0.928 177.707 176.870 -0.152 0.000 1.053 255 L CA 0.172 54.921 54.840 -0.153 0.000 0.847 255 L CB 0.248 42.159 42.059 -0.247 0.000 1.075 255 L HN 0.080 nan 8.230 nan 0.000 0.479 256 L N 1.947 122.998 121.223 -0.287 0.000 2.672 256 L HA 0.177 4.515 4.340 -0.004 0.000 0.238 256 L C -0.720 176.155 176.870 0.009 0.000 1.392 256 L CA -0.241 54.263 54.840 -0.561 0.000 1.238 256 L CB -0.209 41.388 42.059 -0.771 0.000 1.548 256 L HN -0.049 nan 8.230 nan 0.000 0.423 257 V N 0.775 120.834 119.914 0.242 0.000 2.384 257 V HA 0.110 4.228 4.120 -0.004 0.000 0.287 257 V C 1.158 177.467 176.094 0.358 0.000 1.020 257 V CA -0.668 61.796 62.300 0.274 0.000 0.850 257 V CB 2.000 33.917 31.823 0.157 0.000 0.987 257 V HN 0.464 nan 8.190 nan 0.000 0.436 258 K N 2.934 123.498 120.400 0.272 0.000 2.020 258 K HA -0.173 4.145 4.320 -0.004 0.000 0.212 258 K C 0.937 177.558 176.600 0.035 0.000 1.050 258 K CA 1.678 58.028 56.287 0.104 0.000 0.929 258 K CB 0.034 32.565 32.500 0.050 0.000 0.714 258 K HN 0.760 nan 8.250 nan 0.000 0.443 259 D N 0.333 120.765 120.400 0.054 0.000 2.382 259 D HA 0.025 4.663 4.640 -0.004 0.000 0.259 259 D C -1.896 174.431 176.300 0.044 0.000 1.224 259 D CA -1.976 52.041 54.000 0.029 0.000 0.894 259 D CB 1.424 42.243 40.800 0.032 0.000 1.127 259 D HN 0.030 nan 8.370 nan 0.000 0.487 260 P HA -0.138 nan 4.420 nan 0.000 0.216 260 P C 0.823 178.148 177.300 0.042 0.000 1.150 260 P CA 1.387 64.508 63.100 0.036 0.000 0.843 260 P CB 0.237 31.943 31.700 0.009 0.000 0.787 261 K N -0.560 119.858 120.400 0.029 0.000 2.439 261 K HA -0.045 4.273 4.320 -0.004 0.000 0.197 261 K C 1.558 178.180 176.600 0.037 0.000 1.041 261 K CA 0.907 57.212 56.287 0.029 0.000 0.970 261 K CB -0.076 32.435 32.500 0.019 0.000 0.773 261 K HN 0.210 nan 8.250 nan 0.000 0.479 262 K N 0.133 120.560 120.400 0.046 0.000 2.354 262 K HA 0.072 4.390 4.320 -0.004 0.000 0.194 262 K C 0.657 177.292 176.600 0.058 0.000 1.045 262 K CA -0.228 56.089 56.287 0.050 0.000 1.026 262 K CB 0.504 33.034 32.500 0.051 0.000 0.866 262 K HN -0.031 nan 8.250 nan 0.000 0.530 263 R N 1.301 121.843 120.500 0.071 0.000 2.734 263 R HA 0.105 4.443 4.340 -0.004 0.000 0.266 263 R C -0.006 176.326 176.300 0.054 0.000 1.044 263 R CA 0.054 56.200 56.100 0.077 0.000 1.128 263 R CB 0.455 30.823 30.300 0.114 0.000 1.010 263 R HN -0.002 nan 8.270 nan 0.000 0.461 264 M N 2.265 121.879 119.600 0.024 0.000 2.248 264 M HA 0.029 4.507 4.480 -0.004 0.000 0.337 264 M C 0.533 176.861 176.300 0.046 0.000 1.121 264 M CA 0.401 55.710 55.300 0.015 0.000 1.155 264 M CB 1.109 33.676 32.600 -0.056 0.000 1.514 264 M HN 0.744 nan 8.290 nan 0.000 0.452 265 T N -0.791 113.805 114.554 0.069 0.000 2.881 265 T HA 0.252 4.600 4.350 -0.004 0.000 0.278 265 T C 0.953 175.728 174.700 0.125 0.000 0.982 265 T CA -0.943 61.224 62.100 0.111 0.000 0.989 265 T CB 1.135 70.071 68.868 0.114 0.000 1.058 265 T HN 0.590 nan 8.240 nan 0.000 0.529 266 I N 0.933 121.617 120.570 0.191 0.000 2.264 266 I HA -0.155 4.012 4.170 -0.004 0.000 0.248 266 I C 2.556 178.746 176.117 0.122 0.000 1.111 266 I CA 1.602 63.002 61.300 0.167 0.000 1.382 266 I CB -0.750 37.382 38.000 0.220 0.000 1.060 266 I HN 0.760 nan 8.210 nan 0.000 0.418 267 Q N -0.166 119.722 119.800 0.145 0.000 2.079 267 Q HA -0.205 4.133 4.340 -0.004 0.000 0.200 267 Q C 1.914 177.948 176.000 0.056 0.000 0.974 267 Q CA 1.729 57.572 55.803 0.067 0.000 0.840 267 Q CB -0.245 28.570 28.738 0.129 0.000 0.898 267 Q HN 0.542 nan 8.270 nan 0.000 0.430 268 D N 0.334 120.784 120.400 0.083 0.000 2.092 268 D HA -0.152 4.486 4.640 -0.004 0.000 0.193 268 D C 2.168 178.548 176.300 0.133 0.000 0.994 268 D CA 1.834 55.889 54.000 0.092 0.000 0.828 268 D CB -0.288 40.559 40.800 0.079 0.000 0.963 268 D HN 0.238 nan 8.370 nan 0.000 0.450 269 S N 0.423 116.192 115.700 0.115 0.000 2.400 269 S HA -0.131 4.337 4.470 -0.004 0.000 0.232 269 S C 2.257 177.043 174.600 0.310 0.000 1.025 269 S CA 0.686 59.003 58.200 0.196 0.000 0.993 269 S CB -0.667 62.597 63.200 0.108 0.000 0.808 269 S HN 0.248 nan 8.310 nan 0.000 0.478 270 L N 0.331 121.641 121.223 0.144 0.000 2.217 270 L HA 0.055 4.393 4.340 -0.004 0.000 0.211 270 L C 2.483 179.404 176.870 0.085 0.000 1.107 270 L CA 0.769 55.650 54.840 0.067 0.000 0.783 270 L CB -0.299 41.699 42.059 -0.102 0.000 0.919 270 L HN 0.321 nan 8.230 nan 0.000 0.442 271 Q N -1.568 118.298 119.800 0.110 0.000 2.319 271 Q HA 0.060 4.398 4.340 -0.004 0.000 0.202 271 Q C 0.494 176.589 176.000 0.158 0.000 0.896 271 Q CA 0.126 55.987 55.803 0.098 0.000 0.942 271 Q CB -0.128 28.647 28.738 0.061 0.000 1.083 271 Q HN 0.401 nan 8.270 nan 0.000 0.510 272 H N 2.334 121.503 119.070 0.165 0.000 2.928 272 H HA -0.005 4.549 4.556 -0.004 0.000 0.338 272 H C -1.642 173.811 175.328 0.208 0.000 1.047 272 H CA -1.114 55.071 56.048 0.229 0.000 1.435 272 H CB 1.335 31.355 29.762 0.429 0.000 1.428 272 H HN -0.156 nan 8.280 nan 0.000 0.590 273 P HA -0.166 nan 4.420 nan 0.000 0.218 273 P C 1.249 178.714 177.300 0.276 0.000 1.146 273 P CA 1.235 64.382 63.100 0.079 0.000 0.813 273 P CB -0.123 31.549 31.700 -0.047 0.000 0.778 274 W N -0.294 121.221 121.300 0.359 0.000 2.436 274 W HA -0.061 4.598 4.660 -0.002 0.000 0.284 274 W C 1.662 178.203 176.519 0.037 0.000 1.225 274 W CA 1.138 58.594 57.345 0.185 0.000 1.271 274 W CB -0.317 29.240 29.460 0.161 0.000 1.114 274 W HN -0.204 nan 8.180 nan 0.000 0.559 275 I N 0.216 120.856 120.570 0.116 0.000 2.512 275 I HA -0.032 4.136 4.170 -0.004 0.000 0.247 275 I C 0.866 176.948 176.117 -0.058 0.000 1.094 275 I CA 0.483 61.713 61.300 -0.117 0.000 1.427 275 I CB -1.656 36.351 38.000 0.011 0.000 1.149 275 I HN -0.293 nan 8.210 nan 0.000 0.438 276 K N 4.499 124.925 120.400 0.044 0.000 2.473 276 K HA -0.019 4.299 4.320 -0.004 0.000 0.277 276 K C -1.979 174.610 176.600 -0.018 0.000 1.052 276 K CA -0.522 55.775 56.287 0.018 0.000 1.114 276 K CB -0.189 32.339 32.500 0.047 0.000 0.869 276 K HN 0.122 nan 8.250 nan 0.000 0.481 293 F N 0.000 119.830 119.950 -0.199 0.000 2.286 293 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 293 F CA 0.000 57.930 58.000 -0.117 0.000 1.383 293 F CB 0.000 38.940 39.000 -0.100 0.000 1.145 293 F HN 0.000 nan 8.300 nan 0.000 0.574