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 1vlp_1_C DATA FIRST_RESID -1 DATA SEQUENCE HHXSEPVIKS LLDTDXYKIT XHAAVFTNFP DVTVTYKYTN RSSQLTFNKE DATA SEQUENCE AINWLKEQFS YLGNLRFTEE EIEYLKQEIP YLPSAYIKYI SSSNYKLHPE DATA SEQUENCE EQISFTSEEI EGKPTHYKLK ILVSGSWKDT ILYEIPLLSL ISEAYFKFVD DATA SEQUENCE IDWDYENQLE QAEKKAETLF DNGIRFSEFG TRRRRSLKAQ DLIXQGIXKA DATA SEQUENCE VNGNPDRNKS LLLGTSNILF AKKYGVKPIG TVAHEWVXGV ASISEDYLHA DATA SEQUENCE NKNAXDCWIN TFGAKNAGLA LTDTFGTDDF LKSFRPPYSD AYVGVRQDSG DATA SEQUENCE DPVEYTKKIS HHYHDVLKLP KFSKIICYSD SLNVEKAITY SHAAKENGXL DATA SEQUENCE ATFGIGTNFT NDFRKKSEPQ VKSEPLNIVI KLLEVNGNHA IKISDNLGKN DATA SEQUENCE XGDPATVKRV KEELGYTE 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.351 175.328 0.038 0.000 0.993 -1 H CA 0.000 56.063 56.048 0.025 0.000 1.023 -1 H CB 0.000 29.770 29.762 0.013 0.000 1.292 3 E N 1.702 122.039 120.200 0.227 0.000 2.366 3 E HA 0.315 4.822 4.350 0.262 0.000 0.266 3 E C -2.333 174.362 176.600 0.159 0.000 1.015 3 E CA -1.757 54.718 56.400 0.124 0.000 0.906 3 E CB 0.228 30.003 29.700 0.125 0.000 0.979 3 E HN 0.348 nan 8.360 nan 0.000 0.443 4 P HA -0.077 nan 4.420 nan 0.000 0.263 4 P C 0.242 177.604 177.300 0.104 0.000 1.195 4 P CA 0.016 63.141 63.100 0.041 0.000 0.762 4 P CB 1.007 32.582 31.700 -0.209 0.000 0.799 5 V N 4.311 124.325 119.914 0.166 0.000 2.446 5 V HA -0.057 4.221 4.120 0.262 0.000 0.244 5 V C 1.229 177.398 176.094 0.125 0.000 1.039 5 V CA 1.239 63.659 62.300 0.200 0.000 1.045 5 V CB -0.303 31.720 31.823 0.332 0.000 0.681 5 V HN 0.450 nan 8.190 nan 0.000 0.459 6 I N 1.507 122.133 120.570 0.094 0.000 2.294 6 I HA 0.188 4.515 4.170 0.262 0.000 0.295 6 I C 0.930 177.041 176.117 -0.011 0.000 1.098 6 I CA 0.472 61.797 61.300 0.041 0.000 1.277 6 I CB 0.448 38.472 38.000 0.040 0.000 1.434 6 I HN 0.270 nan 8.210 nan 0.000 0.498 7 K N 2.858 123.234 120.400 -0.040 0.000 2.374 7 K HA 0.147 4.625 4.320 0.262 0.000 0.196 7 K C 0.435 176.973 176.600 -0.103 0.000 1.023 7 K CA 0.133 56.378 56.287 -0.070 0.000 1.103 7 K CB 0.609 33.070 32.500 -0.064 0.000 0.848 7 K HN 0.515 nan 8.250 nan 0.000 0.528 8 S N -0.044 115.585 115.700 -0.118 0.000 2.542 8 S HA 0.251 4.878 4.470 0.262 0.000 0.276 8 S C 0.138 174.627 174.600 -0.185 0.000 1.148 8 S CA -0.723 57.384 58.200 -0.155 0.000 0.886 8 S CB 0.851 63.967 63.200 -0.140 0.000 1.109 8 S HN 0.121 nan 8.310 nan 0.000 0.458 9 L N 3.970 125.010 121.223 -0.305 0.000 2.549 9 L HA 0.089 4.586 4.340 0.262 0.000 0.229 9 L C 1.493 178.279 176.870 -0.140 0.000 1.158 9 L CA 0.759 55.379 54.840 -0.367 0.000 0.842 9 L CB -0.313 41.194 42.059 -0.920 0.000 0.952 9 L HN 0.656 nan 8.230 nan 0.000 0.452 10 L N -1.004 120.178 121.223 -0.069 0.000 2.558 10 L HA 0.020 4.518 4.340 0.262 0.000 0.225 10 L C 0.710 177.562 176.870 -0.031 0.000 1.128 10 L CA 0.024 54.874 54.840 0.015 0.000 0.868 10 L CB -0.214 41.856 42.059 0.020 0.000 1.006 10 L HN 0.101 nan 8.230 nan 0.000 0.454 11 D N 1.241 121.596 120.400 -0.075 0.000 2.600 11 D HA 0.086 4.883 4.640 0.262 0.000 0.226 11 D C -0.003 176.294 176.300 -0.005 0.000 1.119 11 D CA 0.476 54.433 54.000 -0.072 0.000 1.051 11 D CB 0.094 40.841 40.800 -0.088 0.000 1.106 11 D HN -0.022 nan 8.370 nan 0.000 0.491 12 T N 0.612 115.183 114.554 0.027 0.000 2.718 12 T HA 0.181 4.688 4.350 0.262 0.000 0.306 12 T C -1.043 173.704 174.700 0.078 0.000 1.485 12 T CA -0.836 61.285 62.100 0.036 0.000 0.997 12 T CB 1.075 69.935 68.868 -0.013 0.000 1.504 12 T HN -0.009 nan 8.240 nan 0.000 0.497 16 K N 1.412 121.545 120.400 -0.445 0.000 2.103 16 K HA 0.062 4.539 4.320 0.262 0.000 0.204 16 K C 1.621 178.231 176.600 0.017 0.000 1.052 16 K CA 1.518 57.653 56.287 -0.253 0.000 0.945 16 K CB 0.114 32.428 32.500 -0.311 0.000 0.722 16 K HN 0.366 nan 8.250 nan 0.000 0.443 17 I N 1.615 122.210 120.570 0.043 0.000 2.286 17 I HA -0.136 4.191 4.170 0.262 0.000 0.245 17 I C 1.767 177.873 176.117 -0.019 0.000 1.104 17 I CA 0.923 62.285 61.300 0.103 0.000 1.397 17 I CB -1.540 36.526 38.000 0.109 0.000 1.072 17 I HN 0.211 nan 8.210 nan 0.000 0.417 21 A N 1.802 124.289 122.820 -0.554 0.000 1.902 21 A HA 0.016 4.493 4.320 0.262 0.000 0.217 21 A C 2.338 179.724 177.584 -0.329 0.000 1.181 21 A CA 2.083 53.620 52.037 -0.833 0.000 0.623 21 A CB -0.917 17.521 19.000 -0.937 0.000 0.818 21 A HN 0.509 nan 8.150 nan 0.000 0.443 22 A N -0.716 121.921 122.820 -0.305 0.000 1.898 22 A HA 0.046 4.523 4.320 0.262 0.000 0.216 22 A C 2.235 179.784 177.584 -0.058 0.000 1.181 22 A CA 1.716 53.501 52.037 -0.420 0.000 0.620 22 A CB -0.839 17.667 19.000 -0.824 0.000 0.819 22 A HN 0.364 nan 8.150 nan 0.000 0.442 23 V N -1.160 118.771 119.914 0.028 0.000 2.307 23 V HA -0.210 4.068 4.120 0.262 0.000 0.245 23 V C 2.262 178.438 176.094 0.136 0.000 1.045 23 V CA 1.996 64.361 62.300 0.107 0.000 1.024 23 V CB -0.972 30.695 31.823 -0.259 0.000 0.651 23 V HN 0.633 nan 8.190 nan 0.000 0.449 24 F N 1.626 121.554 119.950 -0.038 0.000 2.091 24 F HA -0.267 4.417 4.527 0.260 0.000 0.299 24 F C 2.399 178.115 175.800 -0.141 0.000 1.103 24 F CA 2.490 60.419 58.000 -0.117 0.000 1.228 24 F CB -0.683 38.193 39.000 -0.207 0.000 0.984 24 F HN 0.132 nan 8.300 nan 0.000 0.477 25 T N 0.493 114.925 114.554 -0.204 0.000 2.821 25 T HA -0.131 4.376 4.350 0.262 0.000 0.267 25 T C 1.647 176.135 174.700 -0.353 0.000 1.046 25 T CA 1.664 63.573 62.100 -0.319 0.000 1.139 25 T CB -0.192 68.532 68.868 -0.240 0.000 0.871 25 T HN 0.368 nan 8.240 nan 0.000 0.454 26 N N -0.431 118.073 118.700 -0.328 0.000 2.516 26 N HA 0.135 5.032 4.740 0.262 0.000 0.197 26 N C -0.290 174.756 175.510 -0.773 0.000 1.064 26 N CA 0.468 53.154 53.050 -0.607 0.000 0.866 26 N CB 0.582 38.598 38.487 -0.784 0.000 1.255 26 N HN 0.314 nan 8.380 nan 0.000 0.447 27 F N 1.258 121.261 119.950 0.089 0.000 2.679 27 F HA 0.388 5.070 4.527 0.260 0.000 0.354 27 F C -1.781 174.118 175.800 0.164 0.000 1.423 27 F CA -1.746 56.357 58.000 0.172 0.000 1.141 27 F CB 1.170 40.389 39.000 0.365 0.000 1.168 27 F HN -0.091 nan 8.300 nan 0.000 0.530 28 P HA -0.031 nan 4.420 nan 0.000 0.233 28 P C 0.189 177.588 177.300 0.165 0.000 1.167 28 P CA 1.110 64.263 63.100 0.088 0.000 0.770 28 P CB 0.465 32.071 31.700 -0.157 0.000 0.837 29 D N -0.541 119.965 120.400 0.177 0.000 2.402 29 D HA 0.111 4.909 4.640 0.262 0.000 0.216 29 D C 0.208 176.620 176.300 0.186 0.000 1.128 29 D CA -0.073 54.021 54.000 0.158 0.000 0.833 29 D CB 0.841 41.703 40.800 0.104 0.000 0.971 29 D HN 0.027 nan 8.370 nan 0.000 0.503 30 V N 0.954 121.028 119.914 0.267 0.000 2.465 30 V HA 0.242 4.519 4.120 0.262 0.000 0.279 30 V C 0.687 176.899 176.094 0.196 0.000 1.045 30 V CA -0.309 62.121 62.300 0.216 0.000 0.938 30 V CB 1.777 33.764 31.823 0.274 0.000 0.986 30 V HN -0.016 nan 8.190 nan 0.000 0.467 31 T N 4.558 119.165 114.554 0.089 0.000 2.867 31 T HA 0.706 5.213 4.350 0.262 0.000 0.282 31 T C -0.618 174.057 174.700 -0.041 0.000 1.000 31 T CA -0.306 61.837 62.100 0.071 0.000 1.042 31 T CB 1.260 70.161 68.868 0.055 0.000 0.973 31 T HN 0.851 nan 8.240 nan 0.000 0.465 32 V N 1.737 121.630 119.914 -0.035 0.000 3.130 32 V HA 0.926 5.203 4.120 0.262 0.000 0.310 32 V C -0.725 175.330 176.094 -0.064 0.000 1.158 32 V CA -0.772 61.423 62.300 -0.174 0.000 1.029 32 V CB 1.982 33.569 31.823 -0.393 0.000 1.057 32 V HN 0.875 nan 8.190 nan 0.000 0.436 33 T N 1.977 116.450 114.554 -0.135 0.000 2.881 33 T HA 0.692 5.199 4.350 0.262 0.000 0.290 33 T C -1.471 173.172 174.700 -0.095 0.000 1.000 33 T CA -0.103 61.982 62.100 -0.025 0.000 0.978 33 T CB 1.142 70.005 68.868 -0.009 0.000 0.997 33 T HN 0.647 nan 8.240 nan 0.000 0.443 34 Y N 1.646 121.971 120.300 0.042 0.000 2.420 34 Y HA 0.644 5.353 4.550 0.266 0.000 0.334 34 Y C 0.480 176.415 175.900 0.059 0.000 1.094 34 Y CA -0.914 57.225 58.100 0.065 0.000 1.126 34 Y CB 1.480 40.000 38.460 0.100 0.000 1.217 34 Y HN 0.392 nan 8.280 nan 0.000 0.462 35 K N 2.446 122.988 120.400 0.237 0.000 2.397 35 K HA 0.287 4.765 4.320 0.262 0.000 0.253 35 K C -1.715 175.010 176.600 0.208 0.000 0.932 35 K CA -0.852 55.544 56.287 0.181 0.000 0.795 35 K CB 1.172 33.743 32.500 0.120 0.000 1.159 35 K HN 0.709 nan 8.250 nan 0.000 0.424 36 Y N 2.456 122.797 120.300 0.068 0.000 2.425 36 Y HA 0.215 4.916 4.550 0.251 0.000 0.331 36 Y C -0.911 175.027 175.900 0.063 0.000 1.157 36 Y CA 0.741 58.874 58.100 0.056 0.000 1.372 36 Y CB 1.153 39.628 38.460 0.025 0.000 1.253 36 Y HN 0.485 nan 8.280 nan 0.000 0.536 37 T N 6.531 120.786 114.554 -0.499 0.000 2.937 37 T HA 0.139 4.647 4.350 0.262 0.000 0.297 37 T C -1.282 173.001 174.700 -0.695 0.000 0.991 37 T CA -0.922 60.887 62.100 -0.485 0.000 0.990 37 T CB 0.561 69.319 68.868 -0.183 0.000 0.991 37 T HN 0.596 nan 8.240 nan 0.000 0.440 38 N N 2.068 120.407 118.700 -0.602 0.000 2.500 38 N HA 0.202 5.099 4.740 0.262 0.000 0.236 38 N C 0.982 176.409 175.510 -0.139 0.000 1.022 38 N CA -0.636 52.228 53.050 -0.311 0.000 0.935 38 N CB 0.633 39.083 38.487 -0.062 0.000 1.147 38 N HN 0.444 nan 8.380 nan 0.000 0.512 39 R N 0.660 121.092 120.500 -0.113 0.000 2.236 39 R HA 0.030 4.527 4.340 0.262 0.000 0.208 39 R C 0.410 176.682 176.300 -0.047 0.000 1.036 39 R CA 0.653 56.713 56.100 -0.067 0.000 1.001 39 R CB 0.075 30.342 30.300 -0.055 0.000 0.896 39 R HN 0.507 nan 8.270 nan 0.000 0.464 40 S N 0.733 116.402 115.700 -0.052 0.000 4.087 40 S HA 0.061 4.689 4.470 0.262 0.000 0.213 40 S C 1.073 175.649 174.600 -0.040 0.000 1.415 40 S CA -0.382 57.787 58.200 -0.052 0.000 0.893 40 S CB 0.819 63.970 63.200 -0.082 0.000 1.529 40 S HN 0.202 nan 8.310 nan 0.000 0.457 41 S N 1.485 117.174 115.700 -0.020 0.000 2.474 41 S HA -0.208 4.419 4.470 0.262 0.000 0.235 41 S C 1.938 176.542 174.600 0.006 0.000 0.997 41 S CA 0.584 58.788 58.200 0.006 0.000 0.949 41 S CB -0.413 62.789 63.200 0.004 0.000 0.766 41 S HN 0.770 nan 8.310 nan 0.000 0.517 42 Q N 1.353 121.144 119.800 -0.015 0.000 2.369 42 Q HA 0.106 4.603 4.340 0.262 0.000 0.206 42 Q C 0.537 176.519 176.000 -0.030 0.000 0.963 42 Q CA 0.508 56.297 55.803 -0.023 0.000 0.894 42 Q CB -0.611 28.111 28.738 -0.026 0.000 0.965 42 Q HN 0.583 nan 8.270 nan 0.000 0.475 43 L N 2.533 123.730 121.223 -0.043 0.000 2.289 43 L HA 0.451 4.948 4.340 0.262 0.000 0.285 43 L C 0.072 176.937 176.870 -0.009 0.000 1.049 43 L CA -0.361 54.435 54.840 -0.072 0.000 0.804 43 L CB 1.604 43.490 42.059 -0.287 0.000 1.195 43 L HN 0.090 nan 8.230 nan 0.000 0.428 44 T N -1.268 113.331 114.554 0.076 0.000 2.883 44 T HA 0.654 5.161 4.350 0.262 0.000 0.296 44 T C -0.667 174.123 174.700 0.151 0.000 1.117 44 T CA -0.689 61.527 62.100 0.194 0.000 1.006 44 T CB 1.655 70.646 68.868 0.205 0.000 1.191 44 T HN 0.095 nan 8.240 nan 0.000 0.508 45 F N 1.866 122.031 119.950 0.357 0.000 2.440 45 F HA 0.633 5.314 4.527 0.256 0.000 0.328 45 F C 0.776 176.747 175.800 0.286 0.000 1.070 45 F CA -0.628 57.552 58.000 0.301 0.000 1.011 45 F CB 1.575 40.730 39.000 0.257 0.000 1.226 45 F HN 0.881 nan 8.300 nan 0.000 0.491 46 N N -0.206 118.679 118.700 0.308 0.000 2.525 46 N HA 0.430 5.327 4.740 0.262 0.000 0.288 46 N C 0.341 175.839 175.510 -0.019 0.000 1.242 46 N CA -0.366 52.786 53.050 0.169 0.000 0.905 46 N CB 0.500 39.013 38.487 0.043 0.000 1.258 46 N HN 0.472 nan 8.380 nan 0.000 0.551 47 K N -0.344 119.979 120.400 -0.130 0.000 2.097 47 K HA -0.118 4.359 4.320 0.262 0.000 0.206 47 K C 1.842 178.303 176.600 -0.233 0.000 1.049 47 K CA 2.062 58.179 56.287 -0.283 0.000 0.933 47 K CB -1.453 30.922 32.500 -0.207 0.000 0.717 47 K HN 0.589 nan 8.250 nan 0.000 0.442 48 E N -0.255 119.819 120.200 -0.209 0.000 2.077 48 E HA -0.025 4.482 4.350 0.262 0.000 0.193 48 E C 2.587 178.800 176.600 -0.644 0.000 0.989 48 E CA 1.002 57.178 56.400 -0.372 0.000 0.800 48 E CB -0.750 28.768 29.700 -0.304 0.000 0.746 48 E HN 0.823 nan 8.360 nan 0.000 0.452 49 A N 0.513 123.082 122.820 -0.418 0.000 1.877 49 A HA -0.123 4.354 4.320 0.262 0.000 0.216 49 A C 2.338 179.904 177.584 -0.031 0.000 1.186 49 A CA 1.706 53.636 52.037 -0.179 0.000 0.620 49 A CB -0.635 18.534 19.000 0.281 0.000 0.822 49 A HN 0.424 nan 8.150 nan 0.000 0.443 50 I N 0.146 120.674 120.570 -0.069 0.000 2.179 50 I HA -0.274 4.053 4.170 0.262 0.000 0.242 50 I C 2.156 178.190 176.117 -0.138 0.000 1.088 50 I CA 1.292 62.536 61.300 -0.092 0.000 1.357 50 I CB -0.451 37.392 38.000 -0.262 0.000 1.051 50 I HN 0.305 nan 8.210 nan 0.000 0.409 51 N N -0.087 118.494 118.700 -0.197 0.000 2.120 51 N HA -0.240 4.657 4.740 0.262 0.000 0.188 51 N C 1.516 176.947 175.510 -0.131 0.000 1.024 51 N CA 1.321 54.254 53.050 -0.194 0.000 0.852 51 N CB -0.519 37.846 38.487 -0.203 0.000 1.003 51 N HN 0.485 nan 8.380 nan 0.000 0.424 52 W N 1.921 123.027 121.300 -0.323 0.000 2.358 52 W HA 0.007 4.819 4.660 0.254 0.000 0.303 52 W C 1.982 178.354 176.519 -0.245 0.000 1.208 52 W CA 0.858 58.064 57.345 -0.232 0.000 1.274 52 W CB -0.395 28.912 29.460 -0.256 0.000 1.138 52 W HN -0.036 nan 8.180 nan 0.000 0.515 53 L N 0.719 121.910 121.223 -0.053 0.000 2.046 53 L HA -0.262 4.235 4.340 0.262 0.000 0.208 53 L C 2.550 178.898 176.870 -0.871 0.000 1.077 53 L CA 1.762 56.261 54.840 -0.569 0.000 0.747 53 L CB -0.868 40.853 42.059 -0.562 0.000 0.896 53 L HN -0.080 nan 8.230 nan 0.000 0.432 54 K N -0.234 119.942 120.400 -0.374 0.000 2.074 54 K HA -0.279 4.198 4.320 0.262 0.000 0.209 54 K C 2.054 178.447 176.600 -0.345 0.000 1.048 54 K CA 1.930 58.075 56.287 -0.238 0.000 0.926 54 K CB -0.145 32.249 32.500 -0.176 0.000 0.713 54 K HN 0.329 nan 8.250 nan 0.000 0.444 55 E N 0.513 120.437 120.200 -0.460 0.000 2.047 55 E HA -0.189 4.318 4.350 0.262 0.000 0.191 55 E C 2.148 178.137 176.600 -1.018 0.000 0.987 55 E CA 0.906 56.920 56.400 -0.644 0.000 0.799 55 E CB 0.231 29.600 29.700 -0.552 0.000 0.752 55 E HN 0.182 nan 8.360 nan 0.000 0.449 56 Q N -0.234 119.002 119.800 -0.940 0.000 2.084 56 Q HA -0.160 4.337 4.340 0.262 0.000 0.202 56 Q C 2.119 177.996 176.000 -0.205 0.000 0.978 56 Q CA 1.069 56.446 55.803 -0.710 0.000 0.844 56 Q CB -0.323 27.902 28.738 -0.855 0.000 0.898 56 Q HN 0.368 nan 8.270 nan 0.000 0.426 57 F N 1.203 120.972 119.950 -0.301 0.000 2.134 57 F HA -0.163 4.523 4.527 0.265 0.000 0.299 57 F C 2.734 178.475 175.800 -0.100 0.000 1.097 57 F CA 1.246 59.153 58.000 -0.156 0.000 1.264 57 F CB -1.559 37.355 39.000 -0.143 0.000 1.001 57 F HN 0.121 nan 8.300 nan 0.000 0.479 58 S N -0.240 115.470 115.700 0.018 0.000 2.382 58 S HA -0.246 4.381 4.470 0.262 0.000 0.228 58 S C 1.994 176.654 174.600 0.099 0.000 1.027 58 S CA 1.144 59.351 58.200 0.012 0.000 0.991 58 S CB -1.198 61.959 63.200 -0.071 0.000 0.823 58 S HN 0.299 nan 8.310 nan 0.000 0.469 59 Y N 2.177 122.469 120.300 -0.013 0.000 2.333 59 Y HA 0.158 4.863 4.550 0.259 0.000 0.290 59 Y C 2.195 178.071 175.900 -0.039 0.000 1.144 59 Y CA -0.325 57.752 58.100 -0.038 0.000 1.228 59 Y CB -1.002 37.416 38.460 -0.069 0.000 0.985 59 Y HN 0.268 nan 8.280 nan 0.000 0.542 60 L N -1.065 120.243 121.223 0.141 0.000 2.127 60 L HA -0.178 4.319 4.340 0.262 0.000 0.211 60 L C 2.501 179.358 176.870 -0.022 0.000 1.089 60 L CA 1.328 56.194 54.840 0.043 0.000 0.757 60 L CB -1.005 41.097 42.059 0.073 0.000 0.899 60 L HN 0.263 nan 8.230 nan 0.000 0.434 61 G N -0.594 108.212 108.800 0.011 0.000 2.559 61 G HA2 -0.182 3.935 3.960 0.262 0.000 0.216 61 G HA3 -0.182 3.935 3.960 0.262 0.000 0.216 61 G C 1.276 176.130 174.900 -0.076 0.000 1.126 61 G CA 0.252 45.320 45.100 -0.053 0.000 0.778 61 G HN 0.344 nan 8.290 nan 0.000 0.543 62 N N -0.102 118.574 118.700 -0.041 0.000 2.392 62 N HA 0.121 5.018 4.740 0.262 0.000 0.177 62 N C 0.746 176.198 175.510 -0.096 0.000 1.066 62 N CA -0.045 52.970 53.050 -0.059 0.000 0.895 62 N CB 0.337 38.797 38.487 -0.046 0.000 0.988 62 N HN 0.254 nan 8.380 nan 0.000 0.457 63 L N 1.651 122.802 121.223 -0.120 0.000 2.397 63 L HA 0.221 4.718 4.340 0.262 0.000 0.271 63 L C 0.497 177.262 176.870 -0.175 0.000 1.148 63 L CA 0.016 54.761 54.840 -0.158 0.000 0.825 63 L CB 0.544 42.487 42.059 -0.193 0.000 1.117 63 L HN -0.098 nan 8.230 nan 0.000 0.456 64 R N 1.913 122.314 120.500 -0.166 0.000 2.799 64 R HA 0.447 4.944 4.340 0.262 0.000 0.270 64 R C -1.226 174.978 176.300 -0.161 0.000 1.010 64 R CA -0.964 55.067 56.100 -0.116 0.000 0.916 64 R CB 1.398 31.677 30.300 -0.035 0.000 1.228 64 R HN 0.204 nan 8.270 nan 0.000 0.469 65 F N 1.055 120.993 119.950 -0.021 0.000 2.471 65 F HA 0.148 4.828 4.527 0.256 0.000 0.353 65 F C 1.630 177.394 175.800 -0.061 0.000 1.113 65 F CA 0.411 58.373 58.000 -0.064 0.000 1.262 65 F CB 0.784 39.709 39.000 -0.125 0.000 1.146 65 F HN 0.430 nan 8.300 nan 0.000 0.578 66 T N -1.235 113.390 114.554 0.117 0.000 2.912 66 T HA 0.228 4.735 4.350 0.262 0.000 0.280 66 T C 1.037 175.766 174.700 0.047 0.000 0.989 66 T CA -0.725 61.404 62.100 0.048 0.000 0.995 66 T CB 1.395 70.268 68.868 0.008 0.000 1.077 66 T HN 0.754 nan 8.240 nan 0.000 0.531 67 E N 0.507 120.717 120.200 0.016 0.000 2.097 67 E HA -0.260 4.247 4.350 0.262 0.000 0.196 67 E C 1.987 178.594 176.600 0.011 0.000 1.000 67 E CA 1.902 58.304 56.400 0.004 0.000 0.804 67 E CB -0.071 29.626 29.700 -0.005 0.000 0.740 67 E HN 0.897 nan 8.360 nan 0.000 0.454 68 E N 0.090 120.299 120.200 0.015 0.000 2.152 68 E HA -0.207 4.301 4.350 0.262 0.000 0.192 68 E C 1.795 178.429 176.600 0.058 0.000 0.983 68 E CA 1.076 57.492 56.400 0.025 0.000 0.818 68 E CB -0.191 29.512 29.700 0.005 0.000 0.758 68 E HN 0.345 nan 8.360 nan 0.000 0.467 69 E N 0.711 120.951 120.200 0.065 0.000 2.072 69 E HA -0.140 4.368 4.350 0.262 0.000 0.191 69 E C 2.146 178.813 176.600 0.112 0.000 0.985 69 E CA 1.003 57.475 56.400 0.121 0.000 0.801 69 E CB 0.002 29.808 29.700 0.175 0.000 0.750 69 E HN 0.316 nan 8.360 nan 0.000 0.452 70 I N 1.366 121.955 120.570 0.032 0.000 2.315 70 I HA -0.218 4.109 4.170 0.262 0.000 0.248 70 I C 2.448 178.537 176.117 -0.046 0.000 1.117 70 I CA 1.294 62.547 61.300 -0.078 0.000 1.404 70 I CB -0.999 36.921 38.000 -0.132 0.000 1.071 70 I HN 0.213 nan 8.210 nan 0.000 0.419 71 E N 0.528 120.726 120.200 -0.002 0.000 2.058 71 E HA -0.301 4.206 4.350 0.262 0.000 0.194 71 E C 2.404 179.013 176.600 0.015 0.000 0.997 71 E CA 1.545 57.946 56.400 0.001 0.000 0.801 71 E CB -0.291 29.423 29.700 0.023 0.000 0.746 71 E HN 0.431 nan 8.360 nan 0.000 0.450 72 Y N 1.157 121.432 120.300 -0.043 0.000 2.128 72 Y HA -0.226 4.478 4.550 0.257 0.000 0.284 72 Y C 2.069 177.936 175.900 -0.055 0.000 1.154 72 Y CA 1.803 59.881 58.100 -0.036 0.000 1.149 72 Y CB -0.321 38.128 38.460 -0.018 0.000 0.976 72 Y HN 0.043 nan 8.280 nan 0.000 0.505 73 L N 0.048 121.261 121.223 -0.016 0.000 2.013 73 L HA -0.316 4.182 4.340 0.262 0.000 0.212 73 L C 2.400 179.143 176.870 -0.211 0.000 1.073 73 L CA 2.027 56.792 54.840 -0.125 0.000 0.753 73 L CB -0.603 41.401 42.059 -0.092 0.000 0.890 73 L HN 0.183 nan 8.230 nan 0.000 0.432 74 K N -0.823 119.476 120.400 -0.168 0.000 2.148 74 K HA -0.158 4.319 4.320 0.262 0.000 0.204 74 K C 2.235 178.729 176.600 -0.177 0.000 1.050 74 K CA 0.859 57.051 56.287 -0.158 0.000 0.942 74 K CB -0.018 32.413 32.500 -0.114 0.000 0.724 74 K HN 0.306 nan 8.250 nan 0.000 0.446 75 Q N 0.518 120.193 119.800 -0.209 0.000 2.062 75 Q HA -0.067 4.430 4.340 0.262 0.000 0.196 75 Q C 1.788 177.625 176.000 -0.273 0.000 0.967 75 Q CA 1.235 56.909 55.803 -0.215 0.000 0.832 75 Q CB 0.176 28.787 28.738 -0.211 0.000 0.899 75 Q HN 0.282 nan 8.270 nan 0.000 0.442 76 E N -0.050 119.898 120.200 -0.419 0.000 2.318 76 E HA 0.112 4.619 4.350 0.262 0.000 0.193 76 E C 0.627 177.043 176.600 -0.306 0.000 0.998 76 E CA 0.294 56.466 56.400 -0.379 0.000 0.859 76 E CB 0.759 30.119 29.700 -0.567 0.000 0.812 76 E HN 0.329 nan 8.360 nan 0.000 0.492 77 I N 2.126 122.465 120.570 -0.385 0.000 2.956 77 I HA 0.123 4.451 4.170 0.262 0.000 0.311 77 I C -1.901 173.838 176.117 -0.631 0.000 1.436 77 I CA -1.222 59.697 61.300 -0.635 0.000 0.872 77 I CB 1.336 38.994 38.000 -0.569 0.000 2.099 77 I HN -0.207 nan 8.210 nan 0.000 0.624 78 P HA -0.164 nan 4.420 nan 0.000 0.226 78 P C 1.166 178.393 177.300 -0.121 0.000 1.153 78 P CA 1.252 64.234 63.100 -0.197 0.000 0.777 78 P CB -0.158 31.495 31.700 -0.078 0.000 0.794 79 Y N -1.250 119.024 120.300 -0.043 0.000 2.578 79 Y HA 0.240 4.944 4.550 0.257 0.000 0.297 79 Y C 1.005 176.949 175.900 0.074 0.000 1.176 79 Y CA -0.856 57.246 58.100 0.004 0.000 1.315 79 Y CB -1.655 36.808 38.460 0.005 0.000 1.031 79 Y HN -0.264 nan 8.280 nan 0.000 0.524 80 L N 3.696 124.830 121.223 -0.148 0.000 2.540 80 L HA 0.117 4.614 4.340 0.262 0.000 0.276 80 L C -2.006 174.901 176.870 0.061 0.000 1.212 80 L CA -1.689 53.155 54.840 0.008 0.000 0.893 80 L CB 0.006 42.033 42.059 -0.052 0.000 1.138 80 L HN 0.026 nan 8.230 nan 0.000 0.491 81 P HA -0.010 nan 4.420 nan 0.000 0.266 81 P C 0.583 177.924 177.300 0.069 0.000 1.195 81 P CA -0.158 62.970 63.100 0.046 0.000 0.768 81 P CB 0.803 32.514 31.700 0.018 0.000 0.838 82 S N 2.667 118.385 115.700 0.030 0.000 2.383 82 S HA -0.242 4.385 4.470 0.262 0.000 0.229 82 S C 1.883 176.494 174.600 0.019 0.000 1.030 82 S CA 1.257 59.462 58.200 0.007 0.000 1.002 82 S CB -1.364 61.834 63.200 -0.003 0.000 0.829 82 S HN 0.466 nan 8.310 nan 0.000 0.467 83 A N 0.667 123.532 122.820 0.076 0.000 1.933 83 A HA -0.034 4.443 4.320 0.262 0.000 0.218 83 A C 2.051 179.719 177.584 0.140 0.000 1.175 83 A CA 1.562 53.688 52.037 0.149 0.000 0.628 83 A CB -1.221 17.913 19.000 0.224 0.000 0.814 83 A HN 0.719 nan 8.150 nan 0.000 0.444 84 Y N 0.663 120.955 120.300 -0.014 0.000 2.145 84 Y HA -0.197 4.510 4.550 0.261 0.000 0.286 84 Y C 2.029 177.737 175.900 -0.319 0.000 1.145 84 Y CA 1.606 59.527 58.100 -0.299 0.000 1.148 84 Y CB -0.180 38.167 38.460 -0.189 0.000 0.981 84 Y HN 0.229 nan 8.280 nan 0.000 0.507 85 I N 0.855 121.228 120.570 -0.329 0.000 2.208 85 I HA -0.312 4.015 4.170 0.262 0.000 0.245 85 I C 2.176 178.056 176.117 -0.395 0.000 1.097 85 I CA 1.654 62.697 61.300 -0.427 0.000 1.363 85 I CB -1.211 36.662 38.000 -0.211 0.000 1.051 85 I HN 0.323 nan 8.210 nan 0.000 0.413 86 K N -0.148 120.113 120.400 -0.233 0.000 2.057 86 K HA -0.237 4.240 4.320 0.262 0.000 0.207 86 K C 2.244 178.735 176.600 -0.183 0.000 1.049 86 K CA 1.565 57.760 56.287 -0.154 0.000 0.931 86 K CB -0.516 31.955 32.500 -0.049 0.000 0.714 86 K HN 0.264 nan 8.250 nan 0.000 0.440 87 Y N 2.412 122.469 120.300 -0.405 0.000 2.097 87 Y HA -0.231 4.474 4.550 0.259 0.000 0.282 87 Y C 1.852 177.441 175.900 -0.518 0.000 1.152 87 Y CA 1.808 59.625 58.100 -0.472 0.000 1.136 87 Y CB -0.394 37.522 38.460 -0.908 0.000 0.975 87 Y HN 0.083 nan 8.280 nan 0.000 0.498 88 I N -2.043 117.818 120.570 -1.182 0.000 3.111 88 I HA -0.013 4.314 4.170 0.262 0.000 0.272 88 I C 1.759 177.481 176.117 -0.659 0.000 1.268 88 I CA 1.423 61.907 61.300 -1.360 0.000 1.467 88 I CB -0.458 36.541 38.000 -1.669 0.000 1.087 88 I HN 0.079 nan 8.210 nan 0.000 0.467 89 S N 0.289 115.709 115.700 -0.467 0.000 2.501 89 S HA 0.066 4.693 4.470 0.262 0.000 0.220 89 S C 1.124 175.659 174.600 -0.109 0.000 0.997 89 S CA 0.195 58.255 58.200 -0.233 0.000 0.919 89 S CB -0.160 62.913 63.200 -0.211 0.000 0.778 89 S HN 0.602 nan 8.310 nan 0.000 0.523 90 S N 2.007 117.647 115.700 -0.100 0.000 2.568 90 S HA 0.065 4.693 4.470 0.262 0.000 0.282 90 S C 1.454 176.070 174.600 0.026 0.000 1.338 90 S CA 0.037 58.227 58.200 -0.016 0.000 1.045 90 S CB 0.692 63.904 63.200 0.020 0.000 0.873 90 S HN 0.460 nan 8.310 nan 0.000 0.516 91 S N 3.858 119.574 115.700 0.027 0.000 2.507 91 S HA -0.064 4.563 4.470 0.262 0.000 0.235 91 S C 1.289 175.915 174.600 0.043 0.000 0.988 91 S CA 0.604 58.822 58.200 0.031 0.000 0.944 91 S CB -0.423 62.789 63.200 0.020 0.000 0.762 91 S HN 0.777 nan 8.310 nan 0.000 0.526 92 N N 0.702 119.439 118.700 0.063 0.000 2.381 92 N HA -0.003 4.894 4.740 0.262 0.000 0.182 92 N C 0.078 175.628 175.510 0.067 0.000 1.025 92 N CA 0.490 53.588 53.050 0.080 0.000 0.888 92 N CB -0.437 38.118 38.487 0.113 0.000 0.965 92 N HN 0.643 nan 8.380 nan 0.000 0.438 93 Y N 2.772 123.045 120.300 -0.046 0.000 2.402 93 Y HA 0.164 4.868 4.550 0.257 0.000 0.333 93 Y C 0.367 176.207 175.900 -0.100 0.000 1.076 93 Y CA -0.334 57.702 58.100 -0.106 0.000 1.299 93 Y CB 0.193 38.493 38.460 -0.267 0.000 1.197 93 Y HN -0.002 nan 8.280 nan 0.000 0.517 94 K N 5.162 124.939 120.400 -1.037 0.000 2.607 94 K HA 0.468 4.945 4.320 0.262 0.000 0.287 94 K C -2.124 173.898 176.600 -0.964 0.000 0.996 94 K CA -0.993 54.769 56.287 -0.875 0.000 0.876 94 K CB 0.965 33.150 32.500 -0.525 0.000 1.496 94 K HN 0.631 nan 8.250 nan 0.000 0.415 95 L N 1.547 122.373 121.223 -0.663 0.000 2.395 95 L HA 0.314 4.811 4.340 0.262 0.000 0.269 95 L C -0.369 176.225 176.870 -0.459 0.000 1.133 95 L CA -0.667 53.902 54.840 -0.451 0.000 0.812 95 L CB 0.391 42.237 42.059 -0.354 0.000 1.125 95 L HN 0.668 nan 8.230 nan 0.000 0.452 96 H N 1.778 120.893 119.070 0.075 0.000 2.317 96 H HA 0.163 4.876 4.556 0.262 0.000 0.231 96 H C -1.759 173.648 175.328 0.132 0.000 1.442 96 H CA -1.349 54.749 56.048 0.083 0.000 1.336 96 H CB 0.304 30.105 29.762 0.065 0.000 1.533 96 H HN 0.388 nan 8.280 nan 0.000 0.522 97 P HA -0.159 nan 4.420 nan 0.000 0.218 97 P C 1.282 178.620 177.300 0.064 0.000 1.149 97 P CA 0.887 64.061 63.100 0.124 0.000 0.817 97 P CB 0.589 32.370 31.700 0.136 0.000 0.785 98 E N 0.286 120.541 120.200 0.090 0.000 2.153 98 E HA -0.185 4.322 4.350 0.262 0.000 0.194 98 E C 1.956 178.590 176.600 0.056 0.000 0.988 98 E CA 1.443 57.882 56.400 0.066 0.000 0.811 98 E CB -0.880 28.859 29.700 0.065 0.000 0.746 98 E HN 0.565 nan 8.360 nan 0.000 0.466 99 E N -0.395 119.852 120.200 0.079 0.000 2.140 99 E HA -0.007 4.500 4.350 0.262 0.000 0.191 99 E C 2.172 178.798 176.600 0.042 0.000 0.973 99 E CA 0.753 57.188 56.400 0.058 0.000 0.829 99 E CB -0.005 29.730 29.700 0.057 0.000 0.781 99 E HN 0.116 nan 8.360 nan 0.000 0.466 100 Q N -0.182 119.639 119.800 0.035 0.000 2.259 100 Q HA 0.232 4.730 4.340 0.262 0.000 0.201 100 Q C -0.024 175.890 176.000 -0.144 0.000 0.938 100 Q CA 0.450 56.240 55.803 -0.023 0.000 0.872 100 Q CB 0.601 29.329 28.738 -0.017 0.000 0.971 100 Q HN 0.188 nan 8.270 nan 0.000 0.494 101 I N 1.067 121.520 120.570 -0.195 0.000 2.325 101 I HA 0.189 4.516 4.170 0.262 0.000 0.291 101 I C -0.533 175.561 176.117 -0.039 0.000 1.019 101 I CA -0.345 60.830 61.300 -0.210 0.000 1.302 101 I CB 1.530 39.351 38.000 -0.299 0.000 1.401 101 I HN -0.147 nan 8.210 nan 0.000 0.485 102 S N 7.088 122.785 115.700 -0.004 0.000 2.461 102 S HA 0.412 5.040 4.470 0.262 0.000 0.322 102 S C -0.647 174.041 174.600 0.148 0.000 1.063 102 S CA -0.410 57.826 58.200 0.061 0.000 1.120 102 S CB 0.538 63.764 63.200 0.043 0.000 0.968 102 S HN 0.388 nan 8.310 nan 0.000 0.467 103 F N 4.336 124.277 119.950 -0.015 0.000 2.445 103 F HA 0.598 5.288 4.527 0.273 0.000 0.348 103 F C 0.105 175.890 175.800 -0.026 0.000 1.125 103 F CA -0.877 57.121 58.000 -0.004 0.000 0.983 103 F CB 0.684 39.732 39.000 0.081 0.000 1.198 103 F HN 0.556 nan 8.300 nan 0.000 0.436 104 T N 1.449 116.005 114.554 0.003 0.000 2.907 104 T HA 0.880 5.387 4.350 0.262 0.000 0.290 104 T C -0.581 174.030 174.700 -0.149 0.000 1.066 104 T CA -0.598 61.388 62.100 -0.191 0.000 1.012 104 T CB 1.617 70.454 68.868 -0.051 0.000 1.184 104 T HN 0.753 nan 8.240 nan 0.000 0.522 105 S N -0.637 114.981 115.700 -0.137 0.000 2.588 105 S HA 0.717 5.344 4.470 0.262 0.000 0.275 105 S C -1.406 173.272 174.600 0.130 0.000 1.130 105 S CA -0.877 57.329 58.200 0.010 0.000 0.855 105 S CB 2.136 65.276 63.200 -0.100 0.000 1.116 105 S HN 1.077 nan 8.310 nan 0.000 0.472 106 E N 0.498 120.846 120.200 0.247 0.000 2.265 106 E HA 0.273 4.780 4.350 0.262 0.000 0.262 106 E C -1.059 175.626 176.600 0.142 0.000 0.889 106 E CA -0.324 56.184 56.400 0.181 0.000 0.789 106 E CB 1.623 31.389 29.700 0.110 0.000 1.221 106 E HN 0.751 nan 8.360 nan 0.000 0.414 107 E N 3.991 124.163 120.200 -0.048 0.000 2.413 107 E HA 0.085 4.592 4.350 0.262 0.000 0.263 107 E C -0.478 176.007 176.600 -0.192 0.000 1.015 107 E CA -0.096 56.012 56.400 -0.486 0.000 0.916 107 E CB 0.666 30.031 29.700 -0.558 0.000 0.947 107 E HN 0.473 nan 8.360 nan 0.000 0.440 108 I N 3.960 124.427 120.570 -0.172 0.000 2.325 108 I HA 0.049 4.376 4.170 0.262 0.000 0.291 108 I C 0.623 176.714 176.117 -0.045 0.000 1.019 108 I CA -0.127 61.143 61.300 -0.051 0.000 1.302 108 I CB 1.016 39.019 38.000 0.005 0.000 1.401 108 I HN 0.568 nan 8.210 nan 0.000 0.485 109 E N 5.544 125.729 120.200 -0.026 0.000 2.415 109 E HA 0.104 4.611 4.350 0.262 0.000 0.260 109 E C 1.089 177.681 176.600 -0.013 0.000 1.016 109 E CA 0.892 57.280 56.400 -0.020 0.000 0.924 109 E CB 0.332 30.025 29.700 -0.011 0.000 0.961 109 E HN 0.923 nan 8.360 nan 0.000 0.459 110 G N 4.576 113.369 108.800 -0.011 0.000 2.195 110 G HA2 -0.285 3.832 3.960 0.262 0.000 0.246 110 G HA3 -0.285 3.832 3.960 0.262 0.000 0.246 110 G C 0.202 175.106 174.900 0.006 0.000 0.984 110 G CA 0.353 45.451 45.100 -0.004 0.000 0.633 110 G HN 0.553 nan 8.290 nan 0.000 0.525 111 K N 1.478 121.888 120.400 0.017 0.000 2.877 111 K HA 0.306 4.783 4.320 0.262 0.000 0.176 111 K C -2.735 173.938 176.600 0.123 0.000 1.075 111 K CA -1.644 54.689 56.287 0.078 0.000 0.939 111 K CB 2.169 34.682 32.500 0.022 0.000 1.237 111 K HN 0.188 nan 8.250 nan 0.000 0.607 112 P HA -0.112 nan 4.420 nan 0.000 0.265 112 P C 0.563 177.832 177.300 -0.052 0.000 1.193 112 P CA 0.950 64.040 63.100 -0.017 0.000 0.765 112 P CB 0.742 32.437 31.700 -0.009 0.000 0.823 113 T N -1.494 112.964 114.554 -0.161 0.000 5.979 113 T HA -0.187 4.320 4.350 0.262 0.000 0.273 113 T C 0.116 174.656 174.700 -0.267 0.000 2.195 113 T CA 0.740 62.734 62.100 -0.177 0.000 3.693 113 T CB -2.608 66.153 68.868 -0.179 0.000 0.944 113 T HN 0.654 nan 8.240 nan 0.000 1.117 114 H N 0.274 119.278 119.070 -0.110 0.000 2.472 114 H HA 0.692 5.405 4.556 0.261 0.000 0.338 114 H C -0.683 174.539 175.328 -0.177 0.000 1.133 114 H CA -0.295 55.758 56.048 0.009 0.000 1.216 114 H CB 0.994 30.766 29.762 0.017 0.000 1.497 114 H HN 0.374 nan 8.280 nan 0.000 0.500 115 Y N -0.231 120.221 120.300 0.253 0.000 2.545 115 Y HA 0.222 4.929 4.550 0.261 0.000 0.348 115 Y C 0.132 176.207 175.900 0.291 0.000 1.002 115 Y CA -0.881 57.347 58.100 0.214 0.000 1.039 115 Y CB 1.683 40.244 38.460 0.169 0.000 1.271 115 Y HN 0.425 nan 8.280 nan 0.000 0.467 116 K N 2.237 122.863 120.400 0.378 0.000 2.164 116 K HA 0.798 5.275 4.320 0.262 0.000 0.258 116 K C -1.104 175.678 176.600 0.303 0.000 0.951 116 K CA -0.747 55.751 56.287 0.352 0.000 0.844 116 K CB 0.934 33.585 32.500 0.252 0.000 1.099 116 K HN 0.720 nan 8.250 nan 0.000 0.435 117 L N 1.886 123.282 121.223 0.288 0.000 2.357 117 L HA 0.533 5.030 4.340 0.262 0.000 0.273 117 L C 0.333 177.359 176.870 0.260 0.000 1.080 117 L CA -0.790 54.159 54.840 0.182 0.000 0.803 117 L CB 1.223 43.192 42.059 -0.149 0.000 1.174 117 L HN 0.677 nan 8.230 nan 0.000 0.443 118 K N 4.123 124.658 120.400 0.226 0.000 2.463 118 K HA 0.654 5.131 4.320 0.262 0.000 0.255 118 K C -1.299 175.428 176.600 0.212 0.000 0.942 118 K CA -0.379 56.045 56.287 0.228 0.000 0.814 118 K CB 2.266 34.866 32.500 0.168 0.000 1.122 118 K HN 0.454 nan 8.250 nan 0.000 0.425 119 I N 4.742 125.413 120.570 0.169 0.000 2.512 119 I HA 0.351 4.679 4.170 0.262 0.000 0.287 119 I C -0.949 175.225 176.117 0.094 0.000 1.069 119 I CA -0.715 60.627 61.300 0.070 0.000 1.056 119 I CB 1.517 39.418 38.000 -0.164 0.000 1.229 119 I HN 0.342 nan 8.210 nan 0.000 0.429 120 L N 6.625 127.885 121.223 0.061 0.000 2.346 120 L HA 0.671 5.168 4.340 0.262 0.000 0.276 120 L C -0.823 176.048 176.870 0.002 0.000 1.006 120 L CA -1.046 53.831 54.840 0.060 0.000 0.817 120 L CB 2.367 44.465 42.059 0.065 0.000 1.272 120 L HN 0.239 nan 8.230 nan 0.000 0.421 121 V N 1.727 121.660 119.914 0.033 0.000 2.378 121 V HA 0.538 4.815 4.120 0.262 0.000 0.288 121 V C -0.244 175.921 176.094 0.117 0.000 1.016 121 V CA -0.334 61.950 62.300 -0.027 0.000 0.840 121 V CB 1.556 33.312 31.823 -0.111 0.000 0.994 121 V HN 0.778 nan 8.190 nan 0.000 0.431 122 S N 2.842 118.589 115.700 0.078 0.000 2.541 122 S HA 0.973 5.600 4.470 0.262 0.000 0.280 122 S C -0.141 174.536 174.600 0.129 0.000 1.112 122 S CA 0.421 58.688 58.200 0.111 0.000 0.925 122 S CB 1.874 65.112 63.200 0.064 0.000 1.067 122 S HN 1.586 nan 8.310 nan 0.000 0.479 123 G N 1.685 110.579 108.800 0.157 0.000 2.350 123 G HA2 0.267 4.384 3.960 0.262 0.000 0.276 123 G HA3 0.267 4.384 3.960 0.262 0.000 0.276 123 G C -0.523 174.512 174.900 0.224 0.000 1.313 123 G CA -0.069 45.135 45.100 0.172 0.000 0.903 123 G HN 1.613 nan 8.290 nan 0.000 0.490 124 S N -0.317 115.536 115.700 0.255 0.000 2.568 124 S HA 0.164 4.791 4.470 0.262 0.000 0.282 124 S C 1.096 175.971 174.600 0.459 0.000 1.338 124 S CA 0.801 59.189 58.200 0.314 0.000 1.045 124 S CB 0.834 64.218 63.200 0.306 0.000 0.873 124 S HN 1.118 nan 8.310 nan 0.000 0.516 125 W N 3.925 125.389 121.300 0.274 0.000 2.318 125 W HA -0.180 4.629 4.660 0.250 0.000 0.313 125 W C 2.248 179.019 176.519 0.420 0.000 1.221 125 W CA 1.876 59.428 57.345 0.344 0.000 1.266 125 W CB -0.669 28.983 29.460 0.321 0.000 1.150 125 W HN 0.996 nan 8.180 nan 0.000 0.496 126 K N -0.888 119.872 120.400 0.601 0.000 2.280 126 K HA -0.147 4.330 4.320 0.262 0.000 0.202 126 K C 1.181 178.148 176.600 0.611 0.000 1.047 126 K CA 1.864 58.518 56.287 0.611 0.000 0.942 126 K CB -0.516 32.339 32.500 0.593 0.000 0.739 126 K HN -0.051 nan 8.250 nan 0.000 0.457 127 D N 0.975 121.681 120.400 0.511 0.000 2.333 127 D HA -0.057 4.740 4.640 0.262 0.000 0.208 127 D C 1.552 178.084 176.300 0.388 0.000 0.984 127 D CA 1.502 55.758 54.000 0.427 0.000 0.873 127 D CB 0.457 41.488 40.800 0.385 0.000 0.935 127 D HN 0.540 nan 8.370 nan 0.000 0.521 128 T N -1.914 112.914 114.554 0.456 0.000 2.990 128 T HA 0.079 4.586 4.350 0.262 0.000 0.250 128 T C 1.801 176.706 174.700 0.343 0.000 1.041 128 T CA -0.260 62.146 62.100 0.509 0.000 1.010 128 T CB -0.038 69.160 68.868 0.551 0.000 1.003 128 T HN -0.027 nan 8.240 nan 0.000 0.499 129 I N 1.562 122.332 120.570 0.334 0.000 2.493 129 I HA 0.139 4.466 4.170 0.262 0.000 0.254 129 I C 1.778 177.895 176.117 0.000 0.000 1.160 129 I CA 1.017 62.471 61.300 0.258 0.000 1.445 129 I CB -0.345 37.832 38.000 0.295 0.000 1.086 129 I HN 0.260 nan 8.210 nan 0.000 0.433 130 L N -1.086 120.051 121.223 -0.142 0.000 2.395 130 L HA -0.141 4.356 4.340 0.262 0.000 0.218 130 L C 2.044 178.789 176.870 -0.210 0.000 1.130 130 L CA 0.662 55.369 54.840 -0.221 0.000 0.826 130 L CB -0.689 41.187 42.059 -0.306 0.000 0.941 130 L HN 0.240 nan 8.230 nan 0.000 0.451 131 Y N 0.293 120.491 120.300 -0.170 0.000 2.293 131 Y HA -0.232 4.469 4.550 0.253 0.000 0.291 131 Y C 2.630 178.416 175.900 -0.190 0.000 1.137 131 Y CA 1.244 59.227 58.100 -0.195 0.000 1.202 131 Y CB -0.218 38.103 38.460 -0.231 0.000 0.990 131 Y HN 0.232 nan 8.280 nan 0.000 0.537 132 E N 0.357 120.524 120.200 -0.056 0.000 2.065 132 E HA -0.251 4.256 4.350 0.262 0.000 0.201 132 E C 2.158 178.779 176.600 0.035 0.000 1.016 132 E CA 2.529 58.916 56.400 -0.022 0.000 0.818 132 E CB -0.229 29.484 29.700 0.021 0.000 0.749 132 E HN 0.295 nan 8.360 nan 0.000 0.453 133 I N 1.024 121.606 120.570 0.021 0.000 2.193 133 I HA -0.105 4.222 4.170 0.262 0.000 0.240 133 I C -0.800 175.352 176.117 0.059 0.000 1.084 133 I CA 1.281 62.611 61.300 0.050 0.000 1.365 133 I CB -1.973 36.040 38.000 0.023 0.000 1.064 133 I HN 0.336 nan 8.210 nan 0.000 0.410 134 P HA -0.126 nan 4.420 nan 0.000 0.218 134 P C 2.083 179.425 177.300 0.070 0.000 1.149 134 P CA 1.452 64.582 63.100 0.050 0.000 0.817 134 P CB -0.160 31.542 31.700 0.005 0.000 0.785 135 L N -1.194 120.034 121.223 0.009 0.000 2.017 135 L HA -0.153 4.344 4.340 0.262 0.000 0.208 135 L C 2.786 179.708 176.870 0.085 0.000 1.073 135 L CA 1.353 56.159 54.840 -0.057 0.000 0.745 135 L CB -1.128 40.777 42.059 -0.258 0.000 0.894 135 L HN -0.090 nan 8.230 nan 0.000 0.432 136 L N -0.886 120.403 121.223 0.111 0.000 2.017 136 L HA -0.210 4.287 4.340 0.262 0.000 0.208 136 L C 2.731 179.728 176.870 0.211 0.000 1.073 136 L CA 1.212 56.158 54.840 0.177 0.000 0.745 136 L CB -0.512 41.643 42.059 0.160 0.000 0.894 136 L HN 0.185 nan 8.230 nan 0.000 0.432 137 S N -0.179 115.636 115.700 0.192 0.000 2.399 137 S HA -0.101 4.526 4.470 0.262 0.000 0.231 137 S C 1.954 176.730 174.600 0.293 0.000 1.022 137 S CA 1.062 59.395 58.200 0.223 0.000 0.983 137 S CB -0.191 63.127 63.200 0.196 0.000 0.803 137 S HN 0.267 nan 8.310 nan 0.000 0.480 138 L N 0.697 122.103 121.223 0.305 0.000 2.044 138 L HA -0.042 4.456 4.340 0.262 0.000 0.205 138 L C 2.147 179.306 176.870 0.481 0.000 1.075 138 L CA 1.101 56.192 54.840 0.420 0.000 0.747 138 L CB -0.503 41.787 42.059 0.384 0.000 0.903 138 L HN 0.289 nan 8.230 nan 0.000 0.435 139 I N -0.957 119.841 120.570 0.380 0.000 2.208 139 I HA -0.334 3.993 4.170 0.262 0.000 0.245 139 I C 2.849 179.251 176.117 0.475 0.000 1.097 139 I CA 1.408 62.931 61.300 0.372 0.000 1.363 139 I CB -0.357 37.784 38.000 0.236 0.000 1.051 139 I HN 0.215 nan 8.210 nan 0.000 0.413 140 S N 0.362 116.305 115.700 0.405 0.000 2.359 140 S HA -0.294 4.333 4.470 0.262 0.000 0.224 140 S C 2.064 176.940 174.600 0.461 0.000 1.035 140 S CA 2.083 60.533 58.200 0.418 0.000 1.018 140 S CB -0.271 63.133 63.200 0.339 0.000 0.876 140 S HN 0.504 nan 8.310 nan 0.000 0.448 141 E N 0.387 120.828 120.200 0.400 0.000 2.085 141 E HA -0.121 4.386 4.350 0.262 0.000 0.194 141 E C 2.093 178.820 176.600 0.211 0.000 0.994 141 E CA 1.192 57.793 56.400 0.334 0.000 0.801 141 E CB -0.486 29.440 29.700 0.376 0.000 0.743 141 E HN 0.593 nan 8.360 nan 0.000 0.453 142 A N 0.104 123.103 122.820 0.297 0.000 1.902 142 A HA -0.218 4.259 4.320 0.262 0.000 0.217 142 A C 2.087 179.839 177.584 0.280 0.000 1.181 142 A CA 1.593 53.779 52.037 0.249 0.000 0.623 142 A CB -1.040 18.294 19.000 0.557 0.000 0.818 142 A HN 0.595 nan 8.150 nan 0.000 0.443 143 Y N -0.730 119.671 120.300 0.168 0.000 2.128 143 Y HA -0.218 4.491 4.550 0.264 0.000 0.284 143 Y C 1.688 177.355 175.900 -0.388 0.000 1.154 143 Y CA 2.137 60.094 58.100 -0.238 0.000 1.149 143 Y CB -0.322 37.834 38.460 -0.507 0.000 0.976 143 Y HN 0.280 nan 8.280 nan 0.000 0.505 144 F N -0.162 119.807 119.950 0.031 0.000 2.789 144 F HA 0.129 4.809 4.527 0.254 0.000 0.300 144 F C 2.171 178.033 175.800 0.104 0.000 1.132 144 F CA 0.647 58.657 58.000 0.016 0.000 1.404 144 F CB -0.180 38.693 39.000 -0.212 0.000 1.114 144 F HN -0.030 nan 8.300 nan 0.000 0.584 145 K N -0.850 119.516 120.400 -0.056 0.000 2.202 145 K HA 0.036 4.513 4.320 0.262 0.000 0.201 145 K C 1.124 177.286 176.600 -0.731 0.000 1.051 145 K CA 1.089 57.099 56.287 -0.463 0.000 0.977 145 K CB 0.104 32.080 32.500 -0.873 0.000 0.792 145 K HN 0.164 nan 8.250 nan 0.000 0.469 146 F N -0.977 118.848 119.950 -0.208 0.000 2.711 146 F HA 0.126 4.809 4.527 0.259 0.000 0.296 146 F C 1.589 177.249 175.800 -0.233 0.000 1.096 146 F CA -0.164 57.715 58.000 -0.202 0.000 1.280 146 F CB 0.530 39.425 39.000 -0.175 0.000 1.060 146 F HN -0.221 nan 8.300 nan 0.000 0.608 147 V N -1.369 118.394 119.914 -0.251 0.000 2.502 147 V HA 0.029 4.306 4.120 0.262 0.000 0.234 147 V C 0.070 175.908 176.094 -0.426 0.000 1.072 147 V CA 0.764 62.798 62.300 -0.443 0.000 1.094 147 V CB -0.049 31.230 31.823 -0.906 0.000 0.761 147 V HN -0.023 nan 8.190 nan 0.000 0.489 148 D N 1.117 121.145 120.400 -0.620 0.000 2.443 148 D HA 0.221 5.018 4.640 0.262 0.000 0.221 148 D C 0.423 176.804 176.300 0.135 0.000 1.097 148 D CA -0.055 53.823 54.000 -0.202 0.000 0.865 148 D CB 1.313 42.015 40.800 -0.164 0.000 1.034 148 D HN 0.236 nan 8.370 nan 0.000 0.511 149 I N -0.050 120.557 120.570 0.063 0.000 3.976 149 I HA 0.280 4.607 4.170 0.262 0.000 0.337 149 I C 0.633 176.663 176.117 -0.144 0.000 1.359 149 I CA -0.536 60.736 61.300 -0.046 0.000 1.098 149 I CB -0.421 37.473 38.000 -0.177 0.000 1.027 149 I HN 0.167 nan 8.210 nan 0.000 0.394 150 D N 3.321 123.789 120.400 0.113 0.000 2.713 150 D HA 0.202 4.999 4.640 0.262 0.000 0.229 150 D C -0.300 176.130 176.300 0.215 0.000 1.136 150 D CA -0.074 53.975 54.000 0.082 0.000 1.010 150 D CB -0.288 40.572 40.800 0.101 0.000 1.084 150 D HN 0.755 nan 8.370 nan 0.000 0.495 151 W N 1.152 122.420 121.300 -0.053 0.000 2.982 151 W HA 0.424 5.246 4.660 0.271 0.000 0.344 151 W C -1.544 174.918 176.519 -0.095 0.000 1.215 151 W CA -0.892 56.416 57.345 -0.061 0.000 1.182 151 W CB -0.005 29.360 29.460 -0.159 0.000 1.437 151 W HN 0.081 nan 8.180 nan 0.000 0.570 152 D N -1.182 119.331 120.400 0.188 0.000 2.759 152 D HA 0.349 5.146 4.640 0.262 0.000 0.321 152 D C -0.878 175.594 176.300 0.288 0.000 1.267 152 D CA -0.779 53.200 54.000 -0.035 0.000 0.933 152 D CB 0.922 41.703 40.800 -0.031 0.000 1.431 152 D HN 0.217 nan 8.370 nan 0.000 0.504 153 Y N -0.529 119.965 120.300 0.322 0.000 2.468 153 Y HA 0.237 4.942 4.550 0.258 0.000 0.268 153 Y C 0.800 176.786 175.900 0.144 0.000 1.177 153 Y CA -0.370 57.927 58.100 0.328 0.000 1.265 153 Y CB 0.073 38.687 38.460 0.258 0.000 1.103 153 Y HN 0.368 nan 8.280 nan 0.000 0.522 154 E N 1.177 121.510 120.200 0.222 0.000 2.452 154 E HA -0.082 4.425 4.350 0.262 0.000 0.261 154 E C 0.156 176.791 176.600 0.059 0.000 0.987 154 E CA 0.577 57.047 56.400 0.118 0.000 0.926 154 E CB 0.093 29.843 29.700 0.083 0.000 0.934 154 E HN 0.561 nan 8.360 nan 0.000 0.452 155 N N 1.919 120.639 118.700 0.034 0.000 2.900 155 N HA -0.260 4.637 4.740 0.262 0.000 0.240 155 N C 0.609 176.095 175.510 -0.039 0.000 0.953 155 N CA 1.050 54.094 53.050 -0.008 0.000 0.950 155 N CB -0.647 37.822 38.487 -0.030 0.000 1.102 155 N HN 0.522 nan 8.380 nan 0.000 0.593 156 Q N 0.453 120.238 119.800 -0.024 0.000 2.050 156 Q HA -0.014 4.483 4.340 0.262 0.000 0.202 156 Q C 2.131 178.111 176.000 -0.034 0.000 0.980 156 Q CA 1.387 57.146 55.803 -0.072 0.000 0.840 156 Q CB -0.218 28.530 28.738 0.016 0.000 0.898 156 Q HN 0.674 nan 8.270 nan 0.000 0.424 157 L N 0.949 122.173 121.223 0.001 0.000 2.017 157 L HA -0.190 4.307 4.340 0.262 0.000 0.208 157 L C 2.223 179.087 176.870 -0.010 0.000 1.073 157 L CA 1.437 56.274 54.840 -0.005 0.000 0.745 157 L CB -0.093 41.970 42.059 0.006 0.000 0.894 157 L HN 0.108 nan 8.230 nan 0.000 0.432 158 E N -0.430 119.764 120.200 -0.009 0.000 2.106 158 E HA -0.281 4.226 4.350 0.262 0.000 0.192 158 E C 1.966 178.552 176.600 -0.024 0.000 0.984 158 E CA 1.246 57.639 56.400 -0.011 0.000 0.806 158 E CB -0.198 29.497 29.700 -0.008 0.000 0.750 158 E HN 0.638 nan 8.360 nan 0.000 0.458 159 Q N 0.487 120.262 119.800 -0.043 0.000 2.084 159 Q HA -0.131 4.366 4.340 0.262 0.000 0.202 159 Q C 2.015 177.992 176.000 -0.037 0.000 0.978 159 Q CA 1.645 57.409 55.803 -0.064 0.000 0.844 159 Q CB -0.069 28.606 28.738 -0.106 0.000 0.898 159 Q HN 0.189 nan 8.270 nan 0.000 0.426 160 A N 0.950 123.773 122.820 0.006 0.000 1.898 160 A HA -0.194 4.283 4.320 0.262 0.000 0.216 160 A C 2.029 179.663 177.584 0.084 0.000 1.181 160 A CA 1.478 53.582 52.037 0.111 0.000 0.620 160 A CB -0.662 18.381 19.000 0.072 0.000 0.819 160 A HN 0.511 nan 8.150 nan 0.000 0.442 161 E N 0.450 120.665 120.200 0.025 0.000 2.077 161 E HA -0.232 4.276 4.350 0.262 0.000 0.193 161 E C 2.012 178.616 176.600 0.007 0.000 0.989 161 E CA 1.709 58.124 56.400 0.025 0.000 0.800 161 E CB -0.232 29.481 29.700 0.022 0.000 0.746 161 E HN 0.669 nan 8.360 nan 0.000 0.452 162 K N 0.556 120.945 120.400 -0.018 0.000 2.097 162 K HA -0.120 4.358 4.320 0.262 0.000 0.205 162 K C 2.223 178.766 176.600 -0.094 0.000 1.050 162 K CA 1.121 57.380 56.287 -0.045 0.000 0.938 162 K CB 0.077 32.544 32.500 -0.054 0.000 0.718 162 K HN -0.046 nan 8.250 nan 0.000 0.442 163 K N 0.218 120.550 120.400 -0.114 0.000 2.009 163 K HA -0.162 4.316 4.320 0.262 0.000 0.210 163 K C 2.199 178.627 176.600 -0.286 0.000 1.049 163 K CA 1.579 57.734 56.287 -0.220 0.000 0.929 163 K CB -0.244 32.093 32.500 -0.270 0.000 0.714 163 K HN 0.203 nan 8.250 nan 0.000 0.440 164 A N 1.356 124.065 122.820 -0.184 0.000 1.877 164 A HA -0.243 4.234 4.320 0.262 0.000 0.216 164 A C 2.077 179.333 177.584 -0.547 0.000 1.186 164 A CA 1.762 53.552 52.037 -0.412 0.000 0.620 164 A CB -0.523 18.390 19.000 -0.145 0.000 0.822 164 A HN 0.413 nan 8.150 nan 0.000 0.443 165 E N -0.851 119.259 120.200 -0.150 0.000 2.085 165 E HA -0.165 4.342 4.350 0.262 0.000 0.194 165 E C 1.983 178.578 176.600 -0.009 0.000 0.994 165 E CA 1.663 58.087 56.400 0.040 0.000 0.801 165 E CB -0.134 29.612 29.700 0.077 0.000 0.743 165 E HN 0.591 nan 8.360 nan 0.000 0.453 166 T N 1.213 115.703 114.554 -0.107 0.000 2.708 166 T HA -0.150 4.357 4.350 0.262 0.000 0.266 166 T C 1.876 176.498 174.700 -0.131 0.000 1.037 166 T CA 1.160 63.191 62.100 -0.113 0.000 1.146 166 T CB -0.203 68.570 68.868 -0.157 0.000 0.865 166 T HN 0.138 nan 8.240 nan 0.000 0.435 167 L N -0.152 120.915 121.223 -0.261 0.000 2.017 167 L HA -0.075 4.422 4.340 0.262 0.000 0.208 167 L C 2.423 179.325 176.870 0.054 0.000 1.073 167 L CA 1.346 56.042 54.840 -0.240 0.000 0.745 167 L CB -0.674 41.046 42.059 -0.565 0.000 0.894 167 L HN 0.186 nan 8.230 nan 0.000 0.432 168 F N 0.353 120.376 119.950 0.121 0.000 2.126 168 F HA -0.242 4.443 4.527 0.262 0.000 0.299 168 F C 2.381 178.223 175.800 0.070 0.000 1.096 168 F CA 1.049 59.126 58.000 0.129 0.000 1.255 168 F CB -1.063 38.016 39.000 0.131 0.000 0.997 168 F HN 0.147 nan 8.300 nan 0.000 0.479 169 D N -0.316 120.213 120.400 0.215 0.000 2.178 169 D HA -0.145 4.652 4.640 0.262 0.000 0.201 169 D C 1.612 177.962 176.300 0.083 0.000 0.980 169 D CA 0.978 55.047 54.000 0.115 0.000 0.842 169 D CB -0.431 40.407 40.800 0.063 0.000 0.948 169 D HN 0.309 nan 8.370 nan 0.000 0.472 170 N N -0.148 118.595 118.700 0.072 0.000 2.383 170 N HA 0.053 4.950 4.740 0.262 0.000 0.192 170 N C 0.888 176.457 175.510 0.099 0.000 1.141 170 N CA 0.552 53.634 53.050 0.054 0.000 0.851 170 N CB 0.951 39.436 38.487 -0.004 0.000 0.976 170 N HN 0.129 nan 8.380 nan 0.000 0.465 171 G N 1.684 110.573 108.800 0.149 0.000 2.249 171 G HA2 -0.281 3.836 3.960 0.262 0.000 0.273 171 G HA3 -0.281 3.836 3.960 0.262 0.000 0.273 171 G C 0.041 175.070 174.900 0.215 0.000 1.036 171 G CA 0.007 45.207 45.100 0.167 0.000 0.824 171 G HN 0.332 nan 8.290 nan 0.000 0.504 172 I N 0.182 120.908 120.570 0.260 0.000 2.365 172 I HA 0.316 4.644 4.170 0.262 0.000 0.291 172 I C 1.070 177.475 176.117 0.480 0.000 1.004 172 I CA -0.631 60.864 61.300 0.326 0.000 1.311 172 I CB 0.903 39.004 38.000 0.167 0.000 1.401 172 I HN 0.030 nan 8.210 nan 0.000 0.491 173 R N 6.718 127.499 120.500 0.469 0.000 2.221 173 R HA 0.516 5.013 4.340 0.262 0.000 0.327 173 R C -1.062 175.568 176.300 0.549 0.000 1.033 173 R CA -0.298 56.043 56.100 0.402 0.000 0.887 173 R CB 0.822 31.273 30.300 0.251 0.000 1.057 173 R HN 0.498 nan 8.270 nan 0.000 0.455 174 F N -0.872 119.256 119.950 0.297 0.000 2.645 174 F HA 0.641 5.320 4.527 0.254 0.000 0.310 174 F C -0.878 175.056 175.800 0.223 0.000 1.102 174 F CA -1.141 57.038 58.000 0.298 0.000 0.952 174 F CB 1.477 40.654 39.000 0.295 0.000 1.326 174 F HN 0.383 nan 8.300 nan 0.000 0.456 175 S N 0.519 116.384 115.700 0.275 0.000 2.568 175 S HA 0.501 5.128 4.470 0.262 0.000 0.293 175 S C -1.119 173.710 174.600 0.382 0.000 1.089 175 S CA -0.786 57.502 58.200 0.146 0.000 0.945 175 S CB 1.956 65.204 63.200 0.080 0.000 1.077 175 S HN 0.953 nan 8.310 nan 0.000 0.485 176 E N 0.704 121.057 120.200 0.255 0.000 2.313 176 E HA 0.288 4.795 4.350 0.262 0.000 0.276 176 E C -1.383 175.453 176.600 0.392 0.000 1.031 176 E CA -0.358 56.213 56.400 0.286 0.000 0.857 176 E CB 0.804 30.499 29.700 -0.007 0.000 1.040 176 E HN 0.731 nan 8.360 nan 0.000 0.408 177 F N 2.685 122.776 119.950 0.234 0.000 2.875 177 F HA 0.390 5.173 4.527 0.426 0.000 0.334 177 F C 0.586 176.513 175.800 0.211 0.000 1.228 177 F CA -0.182 57.949 58.000 0.218 0.000 1.094 177 F CB 0.664 39.794 39.000 0.217 0.000 1.239 177 F HN 0.473 nan 8.300 nan 0.000 0.509 178 G N 0.000 108.937 108.800 0.229 0.000 3.523 178 G HA2 0.093 4.210 3.960 0.262 0.000 0.270 178 G HA3 0.093 4.210 3.960 0.262 0.000 0.270 178 G C 1.135 176.102 174.900 0.112 0.000 1.134 178 G CA 0.699 45.871 45.100 0.119 0.000 0.825 178 G HN 0.289 nan 8.290 nan 0.000 0.534 179 T N 0.811 115.448 114.554 0.139 0.000 2.684 179 T HA -0.155 4.352 4.350 0.262 0.000 0.267 179 T C 2.518 177.298 174.700 0.133 0.000 1.036 179 T CA 1.029 63.232 62.100 0.172 0.000 1.148 179 T CB -0.073 68.913 68.868 0.197 0.000 0.863 179 T HN 0.315 nan 8.240 nan 0.000 0.436 180 R N 0.540 121.087 120.500 0.079 0.000 2.115 180 R HA 0.103 4.600 4.340 0.262 0.000 0.230 180 R C 1.776 178.141 176.300 0.108 0.000 1.111 180 R CA 0.933 57.087 56.100 0.090 0.000 0.976 180 R CB -0.007 30.328 30.300 0.058 0.000 0.870 180 R HN 0.249 nan 8.270 nan 0.000 0.445 181 R N 1.159 121.709 120.500 0.083 0.000 2.652 181 R HA 0.112 4.609 4.340 0.262 0.000 0.372 181 R C -0.465 175.892 176.300 0.094 0.000 1.104 181 R CA -0.296 55.866 56.100 0.102 0.000 1.072 181 R CB 0.538 30.882 30.300 0.073 0.000 1.367 181 R HN 0.186 nan 8.270 nan 0.000 0.577 182 R N 0.523 121.091 120.500 0.114 0.000 2.697 182 R HA -0.016 4.481 4.340 0.262 0.000 0.265 182 R C 0.721 177.053 176.300 0.054 0.000 1.009 182 R CA 0.063 56.227 56.100 0.107 0.000 1.099 182 R CB 0.657 31.055 30.300 0.162 0.000 0.965 182 R HN 0.054 nan 8.270 nan 0.000 0.428 183 R N 1.084 121.528 120.500 -0.092 0.000 2.115 183 R HA -0.075 4.422 4.340 0.262 0.000 0.226 183 R C -0.233 176.012 176.300 -0.092 0.000 1.100 183 R CA 1.479 57.331 56.100 -0.412 0.000 0.980 183 R CB 0.216 29.802 30.300 -1.190 0.000 0.875 183 R HN 0.916 nan 8.270 nan 0.000 0.445 184 S N -2.631 113.129 115.700 0.099 0.000 2.595 184 S HA 0.081 4.708 4.470 0.262 0.000 0.270 184 S C 0.180 174.948 174.600 0.281 0.000 1.145 184 S CA -0.903 57.444 58.200 0.246 0.000 0.825 184 S CB 0.683 64.100 63.200 0.363 0.000 1.107 184 S HN 0.021 nan 8.310 nan 0.000 0.461 185 L N 2.007 123.410 121.223 0.300 0.000 2.013 185 L HA 0.025 4.522 4.340 0.262 0.000 0.212 185 L C 2.531 179.599 176.870 0.329 0.000 1.073 185 L CA 2.559 57.595 54.840 0.326 0.000 0.753 185 L CB -0.854 41.375 42.059 0.283 0.000 0.890 185 L HN 0.974 nan 8.230 nan 0.000 0.432 186 K N -0.786 119.781 120.400 0.277 0.000 2.074 186 K HA -0.236 4.241 4.320 0.262 0.000 0.209 186 K C 1.981 178.700 176.600 0.199 0.000 1.048 186 K CA 1.621 58.016 56.287 0.180 0.000 0.926 186 K CB -0.329 32.204 32.500 0.054 0.000 0.713 186 K HN 0.480 nan 8.250 nan 0.000 0.444 187 A N 1.072 124.130 122.820 0.397 0.000 1.883 187 A HA -0.271 4.206 4.320 0.262 0.000 0.217 187 A C 2.140 179.839 177.584 0.192 0.000 1.186 187 A CA 1.896 54.200 52.037 0.446 0.000 0.624 187 A CB -0.789 18.506 19.000 0.492 0.000 0.822 187 A HN 0.614 nan 8.150 nan 0.000 0.444 188 Q N -0.603 119.274 119.800 0.129 0.000 2.084 188 Q HA -0.276 4.221 4.340 0.262 0.000 0.202 188 Q C 1.783 177.561 176.000 -0.370 0.000 0.978 188 Q CA 2.097 57.859 55.803 -0.067 0.000 0.844 188 Q CB -0.266 28.495 28.738 0.038 0.000 0.898 188 Q HN 0.700 nan 8.270 nan 0.000 0.426 189 D N -0.269 119.990 120.400 -0.235 0.000 2.123 189 D HA -0.170 4.627 4.640 0.262 0.000 0.196 189 D C 1.882 178.090 176.300 -0.153 0.000 0.992 189 D CA 1.083 54.947 54.000 -0.225 0.000 0.833 189 D CB -0.106 40.828 40.800 0.223 0.000 0.954 189 D HN 0.313 nan 8.370 nan 0.000 0.455 190 L N 0.160 121.345 121.223 -0.063 0.000 2.093 190 L HA -0.012 4.485 4.340 0.262 0.000 0.208 190 L C 1.243 178.051 176.870 -0.103 0.000 1.085 190 L CA 0.128 54.941 54.840 -0.045 0.000 0.755 190 L CB -0.630 41.442 42.059 0.022 0.000 0.904 190 L HN 0.257 nan 8.230 nan 0.000 0.435 194 G N 1.446 110.173 108.800 -0.122 0.000 2.402 194 G HA2 0.002 4.119 3.960 0.262 0.000 0.216 194 G HA3 0.002 4.119 3.960 0.262 0.000 0.216 194 G C 0.893 175.770 174.900 -0.038 0.000 1.162 194 G CA 0.384 45.450 45.100 -0.055 0.000 0.777 194 G HN 0.113 nan 8.290 nan 0.000 0.539 198 A N 1.441 124.350 122.820 0.150 0.000 1.877 198 A HA -0.041 4.436 4.320 0.262 0.000 0.216 198 A C 1.949 179.714 177.584 0.303 0.000 1.186 198 A CA 1.898 54.089 52.037 0.258 0.000 0.620 198 A CB -0.679 18.514 19.000 0.322 0.000 0.822 198 A HN 0.105 nan 8.150 nan 0.000 0.443 199 V N 1.254 121.343 119.914 0.292 0.000 2.282 199 V HA -0.294 3.983 4.120 0.262 0.000 0.249 199 V C 2.077 178.165 176.094 -0.010 0.000 1.057 199 V CA 2.258 64.584 62.300 0.042 0.000 1.032 199 V CB -0.911 30.934 31.823 0.037 0.000 0.645 199 V HN 0.573 nan 8.190 nan 0.000 0.447 200 N N 0.511 119.235 118.700 0.039 0.000 2.494 200 N HA -0.043 4.854 4.740 0.262 0.000 0.182 200 N C 1.792 177.316 175.510 0.023 0.000 1.076 200 N CA 1.069 54.133 53.050 0.023 0.000 0.908 200 N CB -0.215 38.294 38.487 0.036 0.000 0.967 200 N HN 0.556 nan 8.380 nan 0.000 0.449 201 G N 0.269 109.093 108.800 0.040 0.000 2.462 201 G HA2 -0.220 3.897 3.960 0.262 0.000 0.220 201 G HA3 -0.220 3.897 3.960 0.262 0.000 0.220 201 G C 0.746 175.654 174.900 0.015 0.000 1.121 201 G CA 0.645 45.767 45.100 0.038 0.000 0.758 201 G HN 0.279 nan 8.290 nan 0.000 0.559 202 N N -0.968 117.724 118.700 -0.014 0.000 2.884 202 N HA 0.161 5.058 4.740 0.262 0.000 0.211 202 N C -2.146 173.314 175.510 -0.084 0.000 1.442 202 N CA -1.093 51.934 53.050 -0.037 0.000 0.757 202 N CB 1.252 39.721 38.487 -0.029 0.000 1.461 202 N HN -0.094 nan 8.380 nan 0.000 0.557 203 P HA -0.030 nan 4.420 nan 0.000 0.218 203 P C 0.563 177.811 177.300 -0.086 0.000 1.149 203 P CA 0.995 64.044 63.100 -0.084 0.000 0.817 203 P CB 0.596 32.270 31.700 -0.043 0.000 0.785 204 D N -0.403 119.962 120.400 -0.060 0.000 2.149 204 D HA -0.162 4.635 4.640 0.262 0.000 0.198 204 D C 2.181 178.444 176.300 -0.063 0.000 0.990 204 D CA 1.047 55.018 54.000 -0.050 0.000 0.839 204 D CB -0.430 40.352 40.800 -0.031 0.000 0.948 204 D HN 0.221 nan 8.370 nan 0.000 0.460 205 R N 0.067 120.519 120.500 -0.080 0.000 2.075 205 R HA 0.010 4.507 4.340 0.262 0.000 0.220 205 R C 1.501 177.699 176.300 -0.170 0.000 1.118 205 R CA 0.668 56.714 56.100 -0.091 0.000 0.986 205 R CB 0.203 30.462 30.300 -0.069 0.000 0.884 205 R HN 0.020 nan 8.270 nan 0.000 0.439 206 N N 0.852 119.377 118.700 -0.293 0.000 2.300 206 N HA -0.069 4.828 4.740 0.262 0.000 0.179 206 N C 1.283 176.508 175.510 -0.476 0.000 1.016 206 N CA 0.941 53.604 53.050 -0.646 0.000 0.876 206 N CB 0.027 37.939 38.487 -0.958 0.000 0.979 206 N HN 0.201 nan 8.380 nan 0.000 0.432 207 K N 0.654 120.902 120.400 -0.254 0.000 2.152 207 K HA -0.056 4.421 4.320 0.262 0.000 0.206 207 K C 1.893 178.429 176.600 -0.106 0.000 1.048 207 K CA 1.472 57.671 56.287 -0.148 0.000 0.933 207 K CB -0.084 32.367 32.500 -0.082 0.000 0.721 207 K HN 0.248 nan 8.250 nan 0.000 0.447 208 S N 0.426 116.071 115.700 -0.092 0.000 2.522 208 S HA 0.027 4.654 4.470 0.262 0.000 0.227 208 S C 1.795 176.386 174.600 -0.016 0.000 0.986 208 S CA 0.421 58.596 58.200 -0.042 0.000 0.929 208 S CB -0.181 63.004 63.200 -0.025 0.000 0.769 208 S HN 0.165 nan 8.310 nan 0.000 0.529 209 L N -0.001 121.204 121.223 -0.031 0.000 2.202 209 L HA 0.357 4.854 4.340 0.262 0.000 0.205 209 L C 0.795 177.714 176.870 0.082 0.000 1.083 209 L CA 0.015 54.918 54.840 0.105 0.000 0.790 209 L CB -0.278 41.926 42.059 0.242 0.000 0.942 209 L HN 0.303 nan 8.230 nan 0.000 0.452 210 L N 0.963 122.179 121.223 -0.012 0.000 2.385 210 L HA 0.079 4.576 4.340 0.262 0.000 0.281 210 L C 0.842 177.617 176.870 -0.158 0.000 1.106 210 L CA 0.544 55.256 54.840 -0.213 0.000 0.856 210 L CB 0.532 42.539 42.059 -0.086 0.000 1.186 210 L HN 0.053 nan 8.230 nan 0.000 0.453 211 L N 4.949 126.062 121.223 -0.182 0.000 2.109 211 L HA 0.254 4.751 4.340 0.262 0.000 0.207 211 L C 1.319 178.163 176.870 -0.043 0.000 1.086 211 L CA 0.852 55.651 54.840 -0.068 0.000 0.760 211 L CB -0.697 41.346 42.059 -0.027 0.000 0.910 211 L HN 0.925 nan 8.230 nan 0.000 0.437 212 G N -1.361 107.399 108.800 -0.067 0.000 2.334 212 G HA2 0.097 4.214 3.960 0.262 0.000 0.249 212 G HA3 0.097 4.214 3.960 0.262 0.000 0.249 212 G C -1.191 173.722 174.900 0.022 0.000 1.327 212 G CA -0.046 45.055 45.100 0.001 0.000 0.979 212 G HN -0.074 nan 8.290 nan 0.000 0.471 213 T N -1.348 113.260 114.554 0.091 0.000 2.900 213 T HA 0.588 5.095 4.350 0.262 0.000 0.295 213 T C 1.656 176.472 174.700 0.193 0.000 1.044 213 T CA 1.022 63.206 62.100 0.140 0.000 0.995 213 T CB 1.448 70.406 68.868 0.149 0.000 1.072 213 T HN 1.814 nan 8.240 nan 0.000 0.473 214 S N 3.159 119.013 115.700 0.258 0.000 2.447 214 S HA -0.027 4.600 4.470 0.262 0.000 0.233 214 S C 0.909 175.677 174.600 0.281 0.000 1.006 214 S CA 0.309 58.693 58.200 0.306 0.000 0.957 214 S CB -0.396 63.111 63.200 0.511 0.000 0.773 214 S HN 0.720 nan 8.310 nan 0.000 0.507 215 N N 1.445 120.318 118.700 0.288 0.000 2.405 215 N HA 0.191 5.088 4.740 0.262 0.000 0.260 215 N C 0.803 176.447 175.510 0.224 0.000 1.152 215 N CA -0.075 53.140 53.050 0.275 0.000 0.948 215 N CB 0.462 39.193 38.487 0.407 0.000 1.111 215 N HN 0.345 nan 8.380 nan 0.000 0.485 216 I N 2.970 123.638 120.570 0.162 0.000 2.226 216 I HA -0.294 4.033 4.170 0.262 0.000 0.245 216 I C 2.103 178.238 176.117 0.030 0.000 1.100 216 I CA 0.730 62.122 61.300 0.154 0.000 1.374 216 I CB -0.089 38.011 38.000 0.166 0.000 1.057 216 I HN 0.473 nan 8.210 nan 0.000 0.413 217 L N 0.348 121.535 121.223 -0.060 0.000 2.046 217 L HA -0.184 4.313 4.340 0.262 0.000 0.208 217 L C 2.169 178.928 176.870 -0.184 0.000 1.077 217 L CA 1.993 56.704 54.840 -0.215 0.000 0.747 217 L CB -0.623 41.250 42.059 -0.310 0.000 0.896 217 L HN 0.026 nan 8.230 nan 0.000 0.432 218 F N -0.550 119.439 119.950 0.064 0.000 2.259 218 F HA 0.004 4.678 4.527 0.245 0.000 0.298 218 F C 2.436 178.346 175.800 0.184 0.000 1.088 218 F CA 0.789 58.888 58.000 0.166 0.000 1.358 218 F CB -1.228 37.891 39.000 0.198 0.000 1.040 218 F HN 0.156 nan 8.300 nan 0.000 0.505 219 A N -0.066 122.925 122.820 0.285 0.000 1.902 219 A HA -0.235 4.242 4.320 0.262 0.000 0.217 219 A C 2.312 179.986 177.584 0.149 0.000 1.181 219 A CA 1.874 54.053 52.037 0.237 0.000 0.623 219 A CB -0.700 18.454 19.000 0.257 0.000 0.818 219 A HN 0.332 nan 8.150 nan 0.000 0.443 220 K N -0.108 120.228 120.400 -0.106 0.000 2.026 220 K HA -0.187 4.290 4.320 0.262 0.000 0.208 220 K C 2.195 178.688 176.600 -0.178 0.000 1.048 220 K CA 1.810 57.853 56.287 -0.407 0.000 0.929 220 K CB -0.202 31.718 32.500 -0.967 0.000 0.713 220 K HN 0.433 nan 8.250 nan 0.000 0.439 221 K N -0.540 119.775 120.400 -0.142 0.000 2.057 221 K HA -0.171 4.307 4.320 0.262 0.000 0.207 221 K C 1.389 177.793 176.600 -0.328 0.000 1.049 221 K CA 1.601 57.746 56.287 -0.236 0.000 0.931 221 K CB -0.076 32.279 32.500 -0.242 0.000 0.714 221 K HN 0.199 nan 8.250 nan 0.000 0.440 222 Y N -0.407 119.939 120.300 0.077 0.000 2.457 222 Y HA 0.234 4.940 4.550 0.259 0.000 0.263 222 Y C 1.079 177.013 175.900 0.057 0.000 1.164 222 Y CA 0.402 58.544 58.100 0.068 0.000 1.274 222 Y CB 0.919 39.422 38.460 0.072 0.000 1.097 222 Y HN 0.341 nan 8.280 nan 0.000 0.523 223 G N 1.020 109.903 108.800 0.137 0.000 2.198 223 G HA2 -0.211 3.906 3.960 0.262 0.000 0.257 223 G HA3 -0.211 3.906 3.960 0.262 0.000 0.257 223 G C -0.028 174.952 174.900 0.132 0.000 1.042 223 G CA 0.337 45.510 45.100 0.121 0.000 0.791 223 G HN 0.446 nan 8.290 nan 0.000 0.502 224 V N -3.946 116.064 119.914 0.161 0.000 3.103 224 V HA 0.941 5.218 4.120 0.262 0.000 0.318 224 V C 0.391 176.571 176.094 0.145 0.000 1.114 224 V CA -1.675 60.702 62.300 0.128 0.000 1.020 224 V CB 1.820 33.706 31.823 0.106 0.000 1.085 224 V HN 0.337 nan 8.190 nan 0.000 0.446 225 K N 2.948 123.407 120.400 0.099 0.000 2.322 225 K HA 0.469 4.946 4.320 0.262 0.000 0.283 225 K C -2.510 174.163 176.600 0.122 0.000 1.042 225 K CA -1.875 54.469 56.287 0.095 0.000 0.958 225 K CB 0.708 33.240 32.500 0.054 0.000 0.984 225 K HN 0.700 nan 8.250 nan 0.000 0.473 226 P HA 0.149 nan 4.420 nan 0.000 0.280 226 P C -0.736 176.632 177.300 0.113 0.000 1.244 226 P CA -0.186 63.010 63.100 0.159 0.000 0.784 226 P CB 0.710 32.528 31.700 0.197 0.000 0.913 227 I N 2.439 123.081 120.570 0.120 0.000 2.433 227 I HA 0.626 4.953 4.170 0.262 0.000 0.292 227 I C 0.749 176.930 176.117 0.106 0.000 1.001 227 I CA -0.318 61.035 61.300 0.088 0.000 1.119 227 I CB 1.457 39.490 38.000 0.055 0.000 1.289 227 I HN 0.483 nan 8.210 nan 0.000 0.438 228 G N 3.912 112.768 108.800 0.095 0.000 2.718 228 G HA2 0.701 4.818 3.960 0.262 0.000 0.295 228 G HA3 0.701 4.818 3.960 0.262 0.000 0.295 228 G C -1.185 173.766 174.900 0.085 0.000 1.421 228 G CA -0.233 44.947 45.100 0.135 0.000 0.902 228 G HN 0.470 nan 8.290 nan 0.000 0.501 229 T N -0.290 114.291 114.554 0.044 0.000 2.888 229 T HA 0.588 5.096 4.350 0.262 0.000 0.288 229 T C 0.004 174.669 174.700 -0.058 0.000 1.063 229 T CA -0.509 61.573 62.100 -0.030 0.000 1.010 229 T CB 2.060 70.839 68.868 -0.149 0.000 1.214 229 T HN 0.636 nan 8.240 nan 0.000 0.533 230 V N 1.176 120.925 119.914 -0.275 0.000 2.999 230 V HA 0.537 4.814 4.120 0.262 0.000 0.307 230 V C 0.318 176.229 176.094 -0.304 0.000 1.084 230 V CA 0.120 62.136 62.300 -0.472 0.000 1.155 230 V CB 0.590 31.828 31.823 -0.975 0.000 0.975 230 V HN 1.075 nan 8.190 nan 0.000 0.490 231 A N 4.406 127.132 122.820 -0.157 0.000 2.288 231 A HA 0.520 4.997 4.320 0.262 0.000 0.328 231 A C 0.965 178.495 177.584 -0.090 0.000 1.123 231 A CA -0.391 51.533 52.037 -0.189 0.000 0.861 231 A CB 0.478 19.469 19.000 -0.016 0.000 1.272 231 A HN 1.027 nan 8.150 nan 0.000 0.490 232 H N 0.467 119.541 119.070 0.008 0.000 2.387 232 H HA -0.177 4.532 4.556 0.254 0.000 0.299 232 H C 1.884 177.284 175.328 0.121 0.000 1.099 232 H CA 2.113 58.162 56.048 0.001 0.000 1.315 232 H CB -0.140 29.598 29.762 -0.041 0.000 1.380 232 H HN 0.943 nan 8.280 nan 0.000 0.513 233 E N 0.461 120.882 120.200 0.367 0.000 2.273 233 E HA -0.209 4.298 4.350 0.262 0.000 0.198 233 E C 2.205 179.149 176.600 0.574 0.000 1.002 233 E CA 0.857 57.520 56.400 0.438 0.000 0.828 233 E CB -0.646 29.397 29.700 0.572 0.000 0.747 233 E HN 0.602 nan 8.360 nan 0.000 0.491 234 W N 2.129 123.630 121.300 0.335 0.000 2.380 234 W HA -0.078 4.736 4.660 0.257 0.000 0.317 234 W C 0.744 177.438 176.519 0.293 0.000 1.196 234 W CA 0.808 58.375 57.345 0.370 0.000 1.307 234 W CB -0.074 29.518 29.460 0.221 0.000 1.157 234 W HN -0.104 nan 8.180 nan 0.000 0.483 238 V N 2.219 121.899 119.914 -0.389 0.000 2.407 238 V HA -0.029 4.248 4.120 0.262 0.000 0.248 238 V C 3.193 179.088 176.094 -0.333 0.000 1.055 238 V CA 2.958 64.986 62.300 -0.452 0.000 1.049 238 V CB -0.595 30.972 31.823 -0.428 0.000 0.662 238 V HN 0.563 nan 8.190 nan 0.000 0.455 239 A N 0.470 123.103 122.820 -0.311 0.000 1.897 239 A HA -0.135 4.342 4.320 0.262 0.000 0.215 239 A C 2.450 179.632 177.584 -0.670 0.000 1.181 239 A CA 1.823 53.508 52.037 -0.586 0.000 0.620 239 A CB -0.568 17.939 19.000 -0.822 0.000 0.821 239 A HN 0.654 nan 8.150 nan 0.000 0.443 240 S N -0.164 115.271 115.700 -0.441 0.000 2.489 240 S HA 0.021 4.648 4.470 0.262 0.000 0.228 240 S C 1.729 176.182 174.600 -0.245 0.000 0.995 240 S CA 0.849 58.880 58.200 -0.282 0.000 0.934 240 S CB -0.649 62.450 63.200 -0.168 0.000 0.771 240 S HN 0.445 nan 8.310 nan 0.000 0.522 241 I N 1.855 122.252 120.570 -0.289 0.000 2.118 241 I HA -0.176 4.151 4.170 0.262 0.000 0.241 241 I C 1.790 177.826 176.117 -0.136 0.000 1.070 241 I CA 1.471 62.638 61.300 -0.222 0.000 1.327 241 I CB -0.204 37.645 38.000 -0.251 0.000 1.034 241 I HN 0.299 nan 8.210 nan 0.000 0.405 242 S N -1.068 114.554 115.700 -0.130 0.000 2.629 242 S HA 0.143 4.771 4.470 0.262 0.000 0.236 242 S C 0.196 174.757 174.600 -0.065 0.000 1.010 242 S CA -0.318 57.839 58.200 -0.073 0.000 0.981 242 S CB 0.358 63.535 63.200 -0.039 0.000 0.919 242 S HN 0.348 nan 8.310 nan 0.000 0.514 243 E N 1.400 121.530 120.200 -0.117 0.000 2.722 243 E HA -0.217 4.291 4.350 0.262 0.000 0.265 243 E C -0.688 175.894 176.600 -0.030 0.000 1.081 243 E CA 0.533 56.909 56.400 -0.040 0.000 0.781 243 E CB -1.097 28.673 29.700 0.116 0.000 1.372 243 E HN 0.377 nan 8.360 nan 0.000 0.423 244 D N -0.231 120.084 120.400 -0.142 0.000 2.517 244 D HA 0.092 4.890 4.640 0.262 0.000 0.220 244 D C 0.418 176.605 176.300 -0.189 0.000 1.158 244 D CA -0.038 53.923 54.000 -0.064 0.000 0.992 244 D CB -0.203 40.607 40.800 0.017 0.000 1.058 244 D HN 0.147 nan 8.370 nan 0.000 0.516 245 Y N 1.527 121.713 120.300 -0.190 0.000 2.314 245 Y HA -0.069 4.638 4.550 0.260 0.000 0.293 245 Y C 1.948 177.694 175.900 -0.258 0.000 1.129 245 Y CA 0.311 58.217 58.100 -0.323 0.000 1.201 245 Y CB -0.063 38.112 38.460 -0.476 0.000 0.999 245 Y HN 0.341 nan 8.280 nan 0.000 0.541 246 L N -0.321 120.823 121.223 -0.132 0.000 2.079 246 L HA -0.234 4.263 4.340 0.262 0.000 0.210 246 L C 1.299 177.950 176.870 -0.366 0.000 1.081 246 L CA 2.179 56.836 54.840 -0.305 0.000 0.752 246 L CB -0.594 41.170 42.059 -0.491 0.000 0.896 246 L HN 0.287 nan 8.230 nan 0.000 0.433 247 H N -1.848 117.220 119.070 -0.003 0.000 2.549 247 H HA 0.393 5.106 4.556 0.261 0.000 0.279 247 H C 1.925 177.253 175.328 0.001 0.000 1.018 247 H CA 0.376 56.423 56.048 -0.001 0.000 1.175 247 H CB 0.187 29.949 29.762 0.001 0.000 1.485 247 H HN 0.390 nan 8.280 nan 0.000 0.543 248 A N 1.198 124.054 122.820 0.060 0.000 1.877 248 A HA -0.203 4.274 4.320 0.262 0.000 0.216 248 A C 2.113 179.769 177.584 0.119 0.000 1.186 248 A CA 1.532 53.607 52.037 0.063 0.000 0.620 248 A CB -0.220 18.817 19.000 0.062 0.000 0.822 248 A HN 0.354 nan 8.150 nan 0.000 0.443 249 N N -0.156 118.639 118.700 0.158 0.000 2.120 249 N HA -0.174 4.723 4.740 0.262 0.000 0.188 249 N C 1.762 177.281 175.510 0.015 0.000 1.024 249 N CA 1.804 54.931 53.050 0.129 0.000 0.852 249 N CB -0.229 38.333 38.487 0.126 0.000 1.003 249 N HN 0.593 nan 8.380 nan 0.000 0.424 250 K N 1.334 121.713 120.400 -0.036 0.000 2.057 250 K HA 0.023 4.501 4.320 0.262 0.000 0.206 250 K C 1.485 178.093 176.600 0.014 0.000 1.050 250 K CA 1.164 57.379 56.287 -0.120 0.000 0.935 250 K CB -0.111 32.343 32.500 -0.077 0.000 0.715 250 K HN 0.044 nan 8.250 nan 0.000 0.439 251 N N 0.915 119.668 118.700 0.089 0.000 2.166 251 N HA -0.055 4.842 4.740 0.262 0.000 0.186 251 N C 0.594 176.229 175.510 0.208 0.000 1.019 251 N CA 1.098 54.231 53.050 0.138 0.000 0.856 251 N CB -0.626 37.929 38.487 0.113 0.000 0.993 251 N HN 0.361 nan 8.380 nan 0.000 0.426 255 C N 1.467 121.027 119.300 0.432 0.000 2.429 255 C HA -0.067 4.550 4.460 0.262 0.000 0.277 255 C C 2.408 177.653 174.990 0.424 0.000 1.262 255 C CA 0.419 59.693 59.018 0.427 0.000 1.733 255 C CB -0.959 27.118 27.740 0.563 0.000 2.010 255 C HN 0.511 nan 8.230 nan 0.000 0.483 256 W N 1.255 122.806 121.300 0.419 0.000 2.335 256 W HA -0.114 4.699 4.660 0.255 0.000 0.311 256 W C 2.106 178.694 176.519 0.116 0.000 1.213 256 W CA 1.481 58.955 57.345 0.216 0.000 1.274 256 W CB -0.457 29.205 29.460 0.336 0.000 1.148 256 W HN 0.293 nan 8.180 nan 0.000 0.498 257 I N 0.905 121.679 120.570 0.339 0.000 2.353 257 I HA -0.320 4.007 4.170 0.262 0.000 0.248 257 I C 2.014 178.138 176.117 0.012 0.000 1.119 257 I CA 0.989 62.385 61.300 0.161 0.000 1.417 257 I CB -0.689 37.435 38.000 0.208 0.000 1.078 257 I HN -0.093 nan 8.210 nan 0.000 0.421 258 N N 0.378 119.091 118.700 0.022 0.000 2.205 258 N HA -0.143 4.754 4.740 0.262 0.000 0.186 258 N C 1.790 177.186 175.510 -0.190 0.000 1.015 258 N CA 1.695 54.713 53.050 -0.055 0.000 0.862 258 N CB -0.467 38.008 38.487 -0.019 0.000 0.986 258 N HN 0.321 nan 8.380 nan 0.000 0.429 259 T N -0.380 113.947 114.554 -0.379 0.000 2.852 259 T HA 0.073 4.580 4.350 0.262 0.000 0.256 259 T C 1.122 175.367 174.700 -0.757 0.000 1.038 259 T CA 0.782 62.443 62.100 -0.732 0.000 1.141 259 T CB -0.066 68.041 68.868 -1.268 0.000 0.869 259 T HN 0.125 nan 8.240 nan 0.000 0.439 260 F N 0.771 120.552 119.950 -0.282 0.000 2.717 260 F HA 0.503 5.189 4.527 0.265 0.000 0.297 260 F C 1.467 177.152 175.800 -0.191 0.000 1.113 260 F CA -0.305 57.551 58.000 -0.239 0.000 1.319 260 F CB -0.090 38.658 39.000 -0.420 0.000 1.097 260 F HN 0.283 nan 8.300 nan 0.000 0.595 261 G N 0.424 109.208 108.800 -0.027 0.000 2.785 261 G HA2 0.141 4.258 3.960 0.262 0.000 0.686 261 G HA3 0.141 4.258 3.960 0.262 0.000 0.686 261 G C 0.716 175.579 174.900 -0.061 0.000 1.155 261 G CA -0.525 44.550 45.100 -0.041 0.000 0.760 261 G HN 0.454 nan 8.290 nan 0.000 0.624 262 A N 1.445 124.233 122.820 -0.054 0.000 1.940 262 A HA -0.033 4.444 4.320 0.262 0.000 0.219 262 A C 2.260 179.784 177.584 -0.100 0.000 1.176 262 A CA 2.289 54.285 52.037 -0.069 0.000 0.631 262 A CB -0.355 18.611 19.000 -0.057 0.000 0.814 262 A HN 0.866 nan 8.150 nan 0.000 0.446 263 K N -0.130 120.213 120.400 -0.095 0.000 2.360 263 K HA -0.085 4.392 4.320 0.262 0.000 0.201 263 K C 0.304 176.803 176.600 -0.167 0.000 1.046 263 K CA 1.142 57.366 56.287 -0.105 0.000 0.940 263 K CB -0.093 32.358 32.500 -0.081 0.000 0.748 263 K HN 0.446 nan 8.250 nan 0.000 0.465 264 N N -0.197 118.353 118.700 -0.249 0.000 2.234 264 N HA 0.109 5.006 4.740 0.262 0.000 0.227 264 N C 0.797 176.146 175.510 -0.268 0.000 1.151 264 N CA 0.149 52.929 53.050 -0.450 0.000 0.865 264 N CB 0.986 38.894 38.487 -0.965 0.000 1.066 264 N HN 0.075 nan 8.380 nan 0.000 0.515 265 A N 0.914 123.644 122.820 -0.150 0.000 1.933 265 A HA 0.212 4.689 4.320 0.262 0.000 0.218 265 A C 1.539 179.154 177.584 0.052 0.000 1.175 265 A CA 1.725 53.691 52.037 -0.118 0.000 0.628 265 A CB -0.652 17.942 19.000 -0.677 0.000 0.814 265 A HN 0.416 nan 8.150 nan 0.000 0.444 266 G N -1.550 107.269 108.800 0.032 0.000 2.498 266 G HA2 -0.206 3.911 3.960 0.262 0.000 0.251 266 G HA3 -0.206 3.911 3.960 0.262 0.000 0.251 266 G C -0.166 174.900 174.900 0.276 0.000 1.170 266 G CA 0.006 45.182 45.100 0.128 0.000 0.944 266 G HN 0.826 nan 8.290 nan 0.000 0.567 267 L N 1.140 122.489 121.223 0.211 0.000 2.317 267 L HA 0.701 5.198 4.340 0.262 0.000 0.281 267 L C 0.934 177.835 176.870 0.051 0.000 1.024 267 L CA -0.405 54.529 54.840 0.157 0.000 0.810 267 L CB 1.780 43.839 42.059 -0.000 0.000 1.240 267 L HN 1.059 nan 8.230 nan 0.000 0.427 268 A N 3.272 126.004 122.820 -0.146 0.000 2.331 268 A HA 0.538 5.015 4.320 0.262 0.000 0.283 268 A C -0.734 176.490 177.584 -0.599 0.000 1.142 268 A CA -0.386 51.309 52.037 -0.570 0.000 0.812 268 A CB 0.728 19.180 19.000 -0.914 0.000 1.074 268 A HN 0.515 nan 8.150 nan 0.000 0.497 269 L N 3.216 124.062 121.223 -0.628 0.000 2.257 269 L HA 0.453 4.951 4.340 0.262 0.000 0.290 269 L C 1.384 177.775 176.870 -0.798 0.000 1.044 269 L CA 0.805 55.288 54.840 -0.595 0.000 0.810 269 L CB 1.163 42.901 42.059 -0.535 0.000 1.193 269 L HN 0.843 nan 8.230 nan 0.000 0.425 270 T N -1.438 112.646 114.554 -0.783 0.000 3.022 270 T HA 0.059 4.566 4.350 0.262 0.000 0.250 270 T C 0.777 175.263 174.700 -0.357 0.000 1.060 270 T CA 0.484 61.995 62.100 -0.981 0.000 1.013 270 T CB -0.137 68.234 68.868 -0.828 0.000 0.982 270 T HN 0.612 nan 8.240 nan 0.000 0.508 271 D N 0.879 121.163 120.400 -0.193 0.000 2.349 271 D HA 0.043 4.840 4.640 0.262 0.000 0.214 271 D C 1.286 177.561 176.300 -0.041 0.000 1.063 271 D CA 0.079 54.050 54.000 -0.049 0.000 0.847 271 D CB -0.461 40.314 40.800 -0.041 0.000 0.933 271 D HN 0.269 nan 8.370 nan 0.000 0.513 272 T N 0.205 114.684 114.554 -0.125 0.000 2.684 272 T HA -0.115 4.392 4.350 0.262 0.000 0.267 272 T C 0.540 174.977 174.700 -0.437 0.000 1.036 272 T CA 0.991 62.883 62.100 -0.347 0.000 1.148 272 T CB -0.256 68.276 68.868 -0.559 0.000 0.863 272 T HN 0.164 nan 8.240 nan 0.000 0.436 273 F N 1.296 121.316 119.950 0.116 0.000 2.850 273 F HA 0.563 5.252 4.527 0.269 0.000 0.306 273 F C 1.227 177.163 175.800 0.228 0.000 1.162 273 F CA -1.153 56.927 58.000 0.132 0.000 1.327 273 F CB -0.246 38.842 39.000 0.146 0.000 0.953 273 F HN 0.286 nan 8.300 nan 0.000 0.507 274 G N 0.121 109.127 108.800 0.343 0.000 2.767 274 G HA2 -0.218 3.899 3.960 0.262 0.000 0.686 274 G HA3 -0.218 3.899 3.960 0.262 0.000 0.686 274 G C 0.632 175.618 174.900 0.144 0.000 1.213 274 G CA -0.262 45.020 45.100 0.303 0.000 0.803 274 G HN 0.175 nan 8.290 nan 0.000 0.603 275 T N 0.990 115.583 114.554 0.065 0.000 2.833 275 T HA -0.088 4.419 4.350 0.262 0.000 0.269 275 T C 2.046 176.764 174.700 0.031 0.000 1.054 275 T CA 1.971 64.096 62.100 0.041 0.000 1.135 275 T CB -0.261 68.643 68.868 0.060 0.000 0.869 275 T HN 0.618 nan 8.240 nan 0.000 0.466 276 D N 1.042 121.435 120.400 -0.013 0.000 2.116 276 D HA -0.126 4.671 4.640 0.262 0.000 0.193 276 D C 1.944 178.255 176.300 0.019 0.000 0.998 276 D CA 1.335 55.320 54.000 -0.025 0.000 0.836 276 D CB -0.494 40.266 40.800 -0.067 0.000 0.951 276 D HN 0.436 nan 8.370 nan 0.000 0.449 277 D N -0.931 119.515 120.400 0.076 0.000 2.117 277 D HA -0.165 4.632 4.640 0.262 0.000 0.197 277 D C 1.924 178.273 176.300 0.082 0.000 0.987 277 D CA 0.545 54.604 54.000 0.099 0.000 0.829 277 D CB -0.223 40.684 40.800 0.179 0.000 0.961 277 D HN 0.103 nan 8.370 nan 0.000 0.460 278 F N 0.658 120.582 119.950 -0.043 0.000 2.126 278 F HA -0.077 4.610 4.527 0.267 0.000 0.299 278 F C 1.860 177.565 175.800 -0.158 0.000 1.096 278 F CA 1.240 59.166 58.000 -0.124 0.000 1.255 278 F CB -0.139 38.729 39.000 -0.219 0.000 0.997 278 F HN 0.004 nan 8.300 nan 0.000 0.479 279 L N 0.045 121.225 121.223 -0.072 0.000 2.201 279 L HA -0.203 4.294 4.340 0.262 0.000 0.212 279 L C 2.319 179.115 176.870 -0.122 0.000 1.105 279 L CA 1.077 55.780 54.840 -0.227 0.000 0.775 279 L CB -0.655 41.205 42.059 -0.331 0.000 0.913 279 L HN 0.112 nan 8.230 nan 0.000 0.440 280 K N -0.197 120.161 120.400 -0.071 0.000 2.089 280 K HA -0.174 4.303 4.320 0.262 0.000 0.210 280 K C 1.706 178.293 176.600 -0.022 0.000 1.048 280 K CA 1.811 58.086 56.287 -0.021 0.000 0.926 280 K CB -0.162 32.328 32.500 -0.018 0.000 0.714 280 K HN 0.205 nan 8.250 nan 0.000 0.448 281 S N -0.224 115.408 115.700 -0.114 0.000 2.554 281 S HA 0.109 4.736 4.470 0.262 0.000 0.226 281 S C -0.214 174.353 174.600 -0.055 0.000 0.980 281 S CA -0.544 57.594 58.200 -0.103 0.000 0.939 281 S CB 0.168 63.244 63.200 -0.207 0.000 0.832 281 S HN 0.149 nan 8.310 nan 0.000 0.486 282 F N 4.215 124.006 119.950 -0.265 0.000 2.541 282 F HA 0.488 5.174 4.527 0.265 0.000 0.351 282 F C 0.386 176.283 175.800 0.161 0.000 1.209 282 F CA -0.832 57.073 58.000 -0.158 0.000 1.277 282 F CB -0.548 38.262 39.000 -0.316 0.000 1.632 282 F HN -0.061 nan 8.300 nan 0.000 0.619 283 R N 2.825 123.401 120.500 0.127 0.000 2.817 283 R HA 0.459 4.956 4.340 0.262 0.000 0.268 283 R C -2.754 173.590 176.300 0.074 0.000 1.027 283 R CA -2.274 53.865 56.100 0.066 0.000 0.928 283 R CB 1.240 31.596 30.300 0.095 0.000 1.228 283 R HN 0.134 nan 8.270 nan 0.000 0.469 284 P HA -0.015 nan 4.420 nan 0.000 0.265 284 P C -1.809 175.431 177.300 -0.101 0.000 1.187 284 P CA -0.558 62.512 63.100 -0.050 0.000 0.766 284 P CB 0.372 32.041 31.700 -0.052 0.000 0.820 285 P HA -0.038 nan 4.420 nan 0.000 0.245 285 P C 0.650 177.848 177.300 -0.169 0.000 1.206 285 P CA 0.877 63.828 63.100 -0.248 0.000 0.781 285 P CB 0.059 31.580 31.700 -0.298 0.000 0.994 286 Y N 2.076 122.434 120.300 0.096 0.000 2.181 286 Y HA -0.188 4.519 4.550 0.262 0.000 0.288 286 Y C 2.871 178.873 175.900 0.171 0.000 1.146 286 Y CA 1.912 60.160 58.100 0.247 0.000 1.164 286 Y CB -1.573 37.082 38.460 0.325 0.000 0.982 286 Y HN 0.069 nan 8.280 nan 0.000 0.515 287 S N -0.862 114.786 115.700 -0.086 0.000 2.447 287 S HA -0.136 4.491 4.470 0.262 0.000 0.233 287 S C 1.290 175.846 174.600 -0.074 0.000 1.006 287 S CA 1.295 59.181 58.200 -0.523 0.000 0.957 287 S CB -0.245 62.578 63.200 -0.628 0.000 0.773 287 S HN 0.410 nan 8.310 nan 0.000 0.507 288 D N 1.938 122.336 120.400 -0.004 0.000 2.216 288 D HA 0.245 5.042 4.640 0.262 0.000 0.208 288 D C 2.226 178.562 176.300 0.060 0.000 0.960 288 D CA 1.100 55.112 54.000 0.020 0.000 0.861 288 D CB -0.418 40.371 40.800 -0.018 0.000 0.985 288 D HN 0.520 nan 8.370 nan 0.000 0.493 289 A N 0.492 123.362 122.820 0.083 0.000 1.873 289 A HA -0.110 4.367 4.320 0.262 0.000 0.215 289 A C 0.653 178.265 177.584 0.047 0.000 1.186 289 A CA 0.722 52.776 52.037 0.028 0.000 0.616 289 A CB -0.806 18.180 19.000 -0.024 0.000 0.823 289 A HN 0.144 nan 8.150 nan 0.000 0.442 290 Y N -0.492 119.948 120.300 0.233 0.000 2.411 290 Y HA 0.242 4.947 4.550 0.258 0.000 0.333 290 Y C 1.506 177.525 175.900 0.198 0.000 1.186 290 Y CA 0.399 58.658 58.100 0.265 0.000 1.381 290 Y CB 0.929 39.660 38.460 0.451 0.000 1.273 290 Y HN 0.102 nan 8.280 nan 0.000 0.546 291 V N -0.106 119.971 119.914 0.271 0.000 3.623 291 V HA 0.584 4.862 4.120 0.262 0.000 0.271 291 V C 0.719 176.896 176.094 0.139 0.000 1.248 291 V CA 0.897 63.286 62.300 0.148 0.000 1.156 291 V CB -0.794 31.076 31.823 0.078 0.000 0.870 291 V HN 0.951 nan 8.190 nan 0.000 0.453 292 G N -0.393 108.565 108.800 0.263 0.000 2.333 292 G HA2 0.474 4.591 3.960 0.262 0.000 0.288 292 G HA3 0.474 4.591 3.960 0.262 0.000 0.288 292 G C -1.165 173.885 174.900 0.249 0.000 1.286 292 G CA 0.081 45.332 45.100 0.252 0.000 0.865 292 G HN 1.223 nan 8.290 nan 0.000 0.506 293 V N -2.455 117.535 119.914 0.127 0.000 3.001 293 V HA 0.937 5.214 4.120 0.262 0.000 0.314 293 V C -0.269 175.754 176.094 -0.120 0.000 1.099 293 V CA -1.152 61.122 62.300 -0.044 0.000 0.989 293 V CB 1.970 33.761 31.823 -0.053 0.000 1.040 293 V HN 1.064 nan 8.190 nan 0.000 0.434 294 R N 2.175 122.544 120.500 -0.219 0.000 2.387 294 R HA 0.446 4.944 4.340 0.262 0.000 0.314 294 R C -0.699 175.399 176.300 -0.338 0.000 0.958 294 R CA -0.498 55.443 56.100 -0.265 0.000 0.846 294 R CB 1.589 31.730 30.300 -0.266 0.000 1.147 294 R HN 0.959 nan 8.270 nan 0.000 0.447 295 Q N 3.121 122.670 119.800 -0.417 0.000 2.257 295 Q HA 0.102 4.599 4.340 0.262 0.000 0.255 295 Q C -1.101 174.685 176.000 -0.357 0.000 0.920 295 Q CA 0.233 55.649 55.803 -0.645 0.000 0.927 295 Q CB 1.798 30.099 28.738 -0.728 0.000 1.229 295 Q HN 0.785 nan 8.270 nan 0.000 0.433 296 D N 1.133 121.331 120.400 -0.337 0.000 2.453 296 D HA 0.108 4.905 4.640 0.262 0.000 0.256 296 D C -0.832 175.420 176.300 -0.080 0.000 1.152 296 D CA 0.394 54.324 54.000 -0.117 0.000 0.818 296 D CB 0.817 41.603 40.800 -0.024 0.000 1.259 296 D HN 0.499 nan 8.370 nan 0.000 0.531 297 S N -1.583 114.023 115.700 -0.157 0.000 2.625 297 S HA 0.716 5.343 4.470 0.262 0.000 0.271 297 S C 0.505 175.048 174.600 -0.096 0.000 1.161 297 S CA -0.179 57.969 58.200 -0.087 0.000 0.820 297 S CB 1.469 64.635 63.200 -0.058 0.000 1.137 297 S HN 0.552 nan 8.310 nan 0.000 0.470 298 G N 1.046 109.826 108.800 -0.034 0.000 2.697 298 G HA2 -0.051 4.066 3.960 0.262 0.000 0.240 298 G HA3 -0.051 4.066 3.960 0.262 0.000 0.240 298 G C -0.751 174.141 174.900 -0.013 0.000 1.346 298 G CA 0.170 45.264 45.100 -0.010 0.000 0.887 298 G HN 1.256 nan 8.290 nan 0.000 0.569 299 D N 0.773 121.180 120.400 0.011 0.000 2.339 299 D HA 0.425 5.222 4.640 0.262 0.000 0.256 299 D C -0.696 175.603 176.300 -0.001 0.000 1.214 299 D CA -1.823 52.183 54.000 0.011 0.000 0.877 299 D CB 1.113 41.929 40.800 0.028 0.000 1.111 299 D HN 0.023 nan 8.370 nan 0.000 0.478 300 P HA -0.106 nan 4.420 nan 0.000 0.220 300 P C 1.477 178.780 177.300 0.005 0.000 1.148 300 P CA 0.349 63.370 63.100 -0.131 0.000 0.803 300 P CB 0.446 31.740 31.700 -0.678 0.000 0.782 301 V N -0.068 119.829 119.914 -0.028 0.000 2.323 301 V HA -0.192 4.085 4.120 0.262 0.000 0.244 301 V C 2.464 178.600 176.094 0.070 0.000 1.041 301 V CA 1.999 64.323 62.300 0.040 0.000 1.025 301 V CB -1.224 30.626 31.823 0.046 0.000 0.656 301 V HN 0.104 nan 8.190 nan 0.000 0.451 302 E N -1.071 119.167 120.200 0.063 0.000 2.077 302 E HA -0.287 4.220 4.350 0.262 0.000 0.193 302 E C 1.903 178.550 176.600 0.078 0.000 0.989 302 E CA 1.592 58.026 56.400 0.056 0.000 0.800 302 E CB -0.710 29.016 29.700 0.044 0.000 0.746 302 E HN 0.849 nan 8.360 nan 0.000 0.452 303 Y N 1.687 121.978 120.300 -0.016 0.000 2.165 303 Y HA -0.260 4.451 4.550 0.268 0.000 0.286 303 Y C 2.516 178.415 175.900 -0.003 0.000 1.155 303 Y CA 2.162 60.246 58.100 -0.026 0.000 1.164 303 Y CB -0.686 37.747 38.460 -0.044 0.000 0.978 303 Y HN 0.150 nan 8.280 nan 0.000 0.513 304 T N 0.548 115.191 114.554 0.149 0.000 2.746 304 T HA -0.192 4.315 4.350 0.262 0.000 0.267 304 T C 1.776 176.478 174.700 0.004 0.000 1.039 304 T CA 1.924 64.079 62.100 0.093 0.000 1.142 304 T CB -0.179 68.814 68.868 0.208 0.000 0.866 304 T HN 0.330 nan 8.240 nan 0.000 0.444 305 K N 0.839 121.247 120.400 0.012 0.000 2.057 305 K HA -0.053 4.424 4.320 0.262 0.000 0.206 305 K C 2.412 179.012 176.600 -0.001 0.000 1.050 305 K CA 1.028 57.320 56.287 0.010 0.000 0.935 305 K CB -0.118 32.386 32.500 0.008 0.000 0.715 305 K HN 0.240 nan 8.250 nan 0.000 0.439 306 K N 0.962 121.325 120.400 -0.062 0.000 2.026 306 K HA -0.136 4.341 4.320 0.262 0.000 0.208 306 K C 1.999 178.555 176.600 -0.072 0.000 1.048 306 K CA 1.140 57.382 56.287 -0.074 0.000 0.929 306 K CB 0.094 32.508 32.500 -0.144 0.000 0.713 306 K HN -0.015 nan 8.250 nan 0.000 0.439 307 I N 0.887 121.318 120.570 -0.232 0.000 2.286 307 I HA -0.181 4.146 4.170 0.262 0.000 0.245 307 I C 2.514 178.649 176.117 0.030 0.000 1.104 307 I CA 1.113 62.279 61.300 -0.223 0.000 1.397 307 I CB -1.195 36.559 38.000 -0.410 0.000 1.072 307 I HN 0.280 nan 8.210 nan 0.000 0.417 308 S N -0.112 115.628 115.700 0.067 0.000 2.368 308 S HA -0.253 4.374 4.470 0.262 0.000 0.225 308 S C 2.227 176.925 174.600 0.164 0.000 1.030 308 S CA 1.341 59.619 58.200 0.129 0.000 0.999 308 S CB -0.544 62.681 63.200 0.042 0.000 0.844 308 S HN 0.514 nan 8.310 nan 0.000 0.459 309 H N -0.496 118.609 119.070 0.060 0.000 2.352 309 H HA -0.183 4.530 4.556 0.261 0.000 0.299 309 H C 2.196 177.564 175.328 0.068 0.000 1.097 309 H CA 2.234 58.320 56.048 0.063 0.000 1.311 309 H CB -0.569 29.212 29.762 0.031 0.000 1.377 309 H HN 0.657 nan 8.280 nan 0.000 0.504 310 H N -0.317 118.704 119.070 -0.082 0.000 2.290 310 H HA -0.181 4.533 4.556 0.263 0.000 0.298 310 H C 1.879 177.145 175.328 -0.104 0.000 1.087 310 H CA 2.419 58.373 56.048 -0.158 0.000 1.291 310 H CB -0.393 29.273 29.762 -0.161 0.000 1.369 310 H HN 0.290 nan 8.280 nan 0.000 0.492 311 Y N -1.264 119.035 120.300 -0.003 0.000 2.220 311 Y HA -0.092 4.614 4.550 0.260 0.000 0.291 311 Y C 2.795 178.654 175.900 -0.069 0.000 1.129 311 Y CA 1.752 59.829 58.100 -0.038 0.000 1.161 311 Y CB -0.573 37.920 38.460 0.055 0.000 0.997 311 Y HN 0.438 nan 8.280 nan 0.000 0.522 312 H N -0.738 118.339 119.070 0.010 0.000 2.388 312 H HA 0.007 4.720 4.556 0.262 0.000 0.304 312 H C 1.545 176.806 175.328 -0.112 0.000 1.049 312 H CA 1.671 57.691 56.048 -0.048 0.000 1.371 312 H CB 0.049 29.785 29.762 -0.043 0.000 1.436 312 H HN 0.077 nan 8.280 nan 0.000 0.544 313 D N -0.491 119.768 120.400 -0.235 0.000 2.162 313 D HA -0.061 4.736 4.640 0.262 0.000 0.205 313 D C 2.225 178.312 176.300 -0.355 0.000 0.964 313 D CA 1.058 54.853 54.000 -0.341 0.000 0.847 313 D CB 0.117 40.700 40.800 -0.360 0.000 0.988 313 D HN 0.252 nan 8.370 nan 0.000 0.480 314 V N 0.966 120.624 119.914 -0.427 0.000 2.331 314 V HA -0.049 4.228 4.120 0.262 0.000 0.242 314 V C 2.399 178.314 176.094 -0.297 0.000 1.034 314 V CA 0.878 62.963 62.300 -0.358 0.000 1.027 314 V CB -0.159 31.399 31.823 -0.441 0.000 0.667 314 V HN 0.111 nan 8.190 nan 0.000 0.457 315 L N -0.457 120.576 121.223 -0.317 0.000 2.529 315 L HA 0.167 4.664 4.340 0.262 0.000 0.223 315 L C 0.847 177.639 176.870 -0.131 0.000 1.113 315 L CA 0.150 54.865 54.840 -0.207 0.000 0.861 315 L CB -0.021 41.934 42.059 -0.174 0.000 1.012 315 L HN 0.270 nan 8.230 nan 0.000 0.461 316 K N 0.131 120.436 120.400 -0.160 0.000 3.230 316 K HA -0.139 4.338 4.320 0.262 0.000 0.285 316 K C -0.289 176.261 176.600 -0.083 0.000 1.196 316 K CA 0.685 56.874 56.287 -0.164 0.000 0.838 316 K CB -2.432 29.989 32.500 -0.133 0.000 1.262 316 K HN 0.301 nan 8.250 nan 0.000 0.492 317 L N 2.018 123.229 121.223 -0.019 0.000 2.375 317 L HA 0.318 4.815 4.340 0.262 0.000 0.271 317 L C -1.362 175.592 176.870 0.141 0.000 1.107 317 L CA -1.936 52.922 54.840 0.030 0.000 0.806 317 L CB 0.362 42.426 42.059 0.007 0.000 1.146 317 L HN -0.135 nan 8.230 nan 0.000 0.447 318 P HA 0.094 nan 4.420 nan 0.000 0.272 318 P C -0.934 176.373 177.300 0.012 0.000 1.230 318 P CA -0.415 62.755 63.100 0.116 0.000 0.788 318 P CB 0.648 32.388 31.700 0.067 0.000 0.949 319 K N 0.872 121.196 120.400 -0.127 0.000 2.380 319 K HA 0.109 4.587 4.320 0.262 0.000 0.267 319 K C -0.030 176.466 176.600 -0.173 0.000 0.990 319 K CA 0.117 56.176 56.287 -0.379 0.000 0.946 319 K CB -0.384 31.770 32.500 -0.577 0.000 0.937 319 K HN 0.358 nan 8.250 nan 0.000 0.491 320 F N -0.065 119.850 119.950 -0.059 0.000 3.074 320 F HA -0.274 4.409 4.527 0.261 0.000 0.289 320 F C 1.288 177.059 175.800 -0.049 0.000 0.863 320 F CA 0.952 58.929 58.000 -0.038 0.000 1.121 320 F CB -2.563 36.426 39.000 -0.019 0.000 1.169 320 F HN 0.634 nan 8.300 nan 0.000 0.570 321 S N -2.642 113.056 115.700 -0.005 0.000 2.502 321 S HA 0.222 4.849 4.470 0.262 0.000 0.215 321 S C 0.730 175.261 174.600 -0.115 0.000 1.009 321 S CA -0.001 58.175 58.200 -0.041 0.000 0.908 321 S CB 0.822 63.986 63.200 -0.060 0.000 0.801 321 S HN 0.166 nan 8.310 nan 0.000 0.505 322 K N 0.798 121.076 120.400 -0.203 0.000 2.395 322 K HA 0.579 5.056 4.320 0.262 0.000 0.247 322 K C -1.075 175.461 176.600 -0.107 0.000 0.973 322 K CA -0.636 55.489 56.287 -0.271 0.000 0.828 322 K CB 2.010 34.007 32.500 -0.837 0.000 1.272 322 K HN 0.189 nan 8.250 nan 0.000 0.439 323 I N 2.125 122.673 120.570 -0.036 0.000 2.437 323 I HA 0.386 4.713 4.170 0.262 0.000 0.298 323 I C 0.059 176.174 176.117 -0.003 0.000 0.984 323 I CA -0.793 60.508 61.300 0.001 0.000 1.214 323 I CB 1.080 39.082 38.000 0.003 0.000 1.365 323 I HN 0.277 nan 8.210 nan 0.000 0.469 324 I N 5.221 125.744 120.570 -0.077 0.000 2.378 324 I HA 0.237 4.564 4.170 0.262 0.000 0.291 324 I C -0.484 175.361 176.117 -0.453 0.000 0.992 324 I CA -0.462 60.683 61.300 -0.259 0.000 1.154 324 I CB 1.670 39.434 38.000 -0.394 0.000 1.315 324 I HN 0.551 nan 8.210 nan 0.000 0.448 325 C N 8.033 127.089 119.300 -0.407 0.000 2.239 325 C HA 0.445 5.062 4.460 0.262 0.000 0.325 325 C C -0.295 174.445 174.990 -0.417 0.000 1.231 325 C CA -0.509 58.291 59.018 -0.363 0.000 1.652 325 C CB -0.982 26.632 27.740 -0.210 0.000 2.284 325 C HN 0.574 nan 8.230 nan 0.000 0.499 326 Y N 4.564 124.717 120.300 -0.246 0.000 2.365 326 Y HA 0.350 5.055 4.550 0.259 0.000 0.340 326 Y C 1.444 177.398 175.900 0.090 0.000 1.016 326 Y CA 0.093 58.161 58.100 -0.053 0.000 1.196 326 Y CB 1.066 39.603 38.460 0.128 0.000 1.167 326 Y HN 0.796 nan 8.280 nan 0.000 0.509 327 S N -0.926 114.897 115.700 0.204 0.000 2.817 327 S HA 0.078 4.705 4.470 0.262 0.000 0.262 327 S C -0.489 174.271 174.600 0.267 0.000 1.051 327 S CA -0.554 57.779 58.200 0.222 0.000 1.185 327 S CB 0.049 63.294 63.200 0.076 0.000 1.152 327 S HN 0.561 nan 8.310 nan 0.000 0.653 328 D N 2.467 123.001 120.400 0.225 0.000 2.456 328 D HA 0.472 5.269 4.640 0.262 0.000 0.219 328 D C -0.242 176.166 176.300 0.180 0.000 1.126 328 D CA 0.272 54.378 54.000 0.176 0.000 0.890 328 D CB 0.128 40.999 40.800 0.118 0.000 1.025 328 D HN 0.128 nan 8.370 nan 0.000 0.511 329 S N 2.158 117.949 115.700 0.152 0.000 3.783 329 S HA -0.149 4.479 4.470 0.262 0.000 0.360 329 S C 0.251 174.904 174.600 0.088 0.000 1.006 329 S CA -0.245 58.015 58.200 0.099 0.000 1.115 329 S CB -0.954 62.288 63.200 0.070 0.000 0.893 329 S HN 0.517 nan 8.310 nan 0.000 0.475 330 L N 1.841 123.136 121.223 0.120 0.000 2.436 330 L HA 0.511 5.008 4.340 0.262 0.000 0.265 330 L C 0.699 177.516 176.870 -0.088 0.000 1.168 330 L CA 0.550 55.425 54.840 0.058 0.000 0.815 330 L CB 0.555 42.719 42.059 0.176 0.000 1.109 330 L HN 0.752 nan 8.230 nan 0.000 0.462 331 N N 0.135 118.716 118.700 -0.199 0.000 2.902 331 N HA 0.270 5.167 4.740 0.262 0.000 0.268 331 N C 0.297 175.575 175.510 -0.386 0.000 1.450 331 N CA -0.860 52.010 53.050 -0.301 0.000 0.819 331 N CB 0.661 38.998 38.487 -0.250 0.000 1.540 331 N HN 0.067 nan 8.380 nan 0.000 0.545 332 V N -0.101 119.562 119.914 -0.419 0.000 2.343 332 V HA -0.216 4.061 4.120 0.262 0.000 0.247 332 V C 2.386 178.246 176.094 -0.390 0.000 1.051 332 V CA 2.433 64.471 62.300 -0.436 0.000 1.036 332 V CB -0.950 30.636 31.823 -0.394 0.000 0.654 332 V HN 0.886 nan 8.190 nan 0.000 0.451 333 E N 0.432 120.437 120.200 -0.325 0.000 2.051 333 E HA -0.275 4.232 4.350 0.262 0.000 0.192 333 E C 2.232 178.607 176.600 -0.375 0.000 0.991 333 E CA 1.634 57.860 56.400 -0.289 0.000 0.799 333 E CB -0.126 29.438 29.700 -0.226 0.000 0.748 333 E HN 0.591 nan 8.360 nan 0.000 0.449 334 K N 0.231 120.357 120.400 -0.457 0.000 2.057 334 K HA -0.115 4.362 4.320 0.262 0.000 0.207 334 K C 2.256 178.321 176.600 -0.893 0.000 1.049 334 K CA 1.093 56.918 56.287 -0.770 0.000 0.931 334 K CB -0.211 31.827 32.500 -0.770 0.000 0.714 334 K HN 0.196 nan 8.250 nan 0.000 0.440 335 A N 1.609 123.987 122.820 -0.737 0.000 1.908 335 A HA -0.187 4.291 4.320 0.262 0.000 0.218 335 A C 2.148 179.318 177.584 -0.690 0.000 1.181 335 A CA 1.456 52.844 52.037 -1.082 0.000 0.627 335 A CB -0.665 17.588 19.000 -1.244 0.000 0.818 335 A HN 0.189 nan 8.150 nan 0.000 0.445 336 I N -0.645 119.657 120.570 -0.447 0.000 2.179 336 I HA -0.224 4.103 4.170 0.262 0.000 0.242 336 I C 2.614 178.663 176.117 -0.113 0.000 1.088 336 I CA 1.831 62.992 61.300 -0.232 0.000 1.357 336 I CB -0.692 37.189 38.000 -0.199 0.000 1.051 336 I HN 0.267 nan 8.210 nan 0.000 0.409 337 T N -0.066 114.392 114.554 -0.161 0.000 2.777 337 T HA -0.162 4.345 4.350 0.262 0.000 0.266 337 T C 1.829 176.619 174.700 0.151 0.000 1.040 337 T CA 1.280 63.364 62.100 -0.027 0.000 1.141 337 T CB -0.334 68.488 68.868 -0.078 0.000 0.868 337 T HN 0.164 nan 8.240 nan 0.000 0.444 338 Y N 1.488 121.756 120.300 -0.053 0.000 2.224 338 Y HA -0.030 4.674 4.550 0.257 0.000 0.289 338 Y C 2.985 178.904 175.900 0.032 0.000 1.146 338 Y CA -0.035 57.988 58.100 -0.128 0.000 1.182 338 Y CB -1.419 36.801 38.460 -0.400 0.000 0.983 338 Y HN 0.190 nan 8.280 nan 0.000 0.524 339 S N -0.751 115.160 115.700 0.351 0.000 2.365 339 S HA -0.291 4.336 4.470 0.262 0.000 0.225 339 S C 2.192 176.955 174.600 0.271 0.000 1.039 339 S CA 1.779 60.197 58.200 0.364 0.000 1.033 339 S CB -0.617 62.745 63.200 0.271 0.000 0.887 339 S HN 0.680 nan 8.310 nan 0.000 0.447 340 H N 0.625 119.780 119.070 0.143 0.000 2.353 340 H HA -0.018 4.695 4.556 0.261 0.000 0.300 340 H C 2.227 177.639 175.328 0.140 0.000 1.090 340 H CA 1.545 57.665 56.048 0.120 0.000 1.327 340 H CB -0.542 29.266 29.762 0.076 0.000 1.383 340 H HN 0.507 nan 8.280 nan 0.000 0.508 341 A N 1.260 124.127 122.820 0.079 0.000 1.902 341 A HA -0.079 4.398 4.320 0.262 0.000 0.217 341 A C 2.714 180.338 177.584 0.067 0.000 1.181 341 A CA 1.707 53.764 52.037 0.033 0.000 0.623 341 A CB -1.019 18.050 19.000 0.114 0.000 0.818 341 A HN 0.593 nan 8.150 nan 0.000 0.443 342 A N -0.091 122.833 122.820 0.172 0.000 1.877 342 A HA -0.165 4.312 4.320 0.262 0.000 0.216 342 A C 2.119 179.815 177.584 0.187 0.000 1.186 342 A CA 1.833 54.006 52.037 0.227 0.000 0.620 342 A CB -0.473 18.732 19.000 0.341 0.000 0.822 342 A HN 0.534 nan 8.150 nan 0.000 0.443 343 K N -0.458 120.066 120.400 0.207 0.000 2.032 343 K HA -0.144 4.334 4.320 0.262 0.000 0.209 343 K C 1.901 178.607 176.600 0.178 0.000 1.048 343 K CA 1.404 57.863 56.287 0.287 0.000 0.927 343 K CB -0.162 32.443 32.500 0.175 0.000 0.712 343 K HN 0.364 nan 8.250 nan 0.000 0.441 344 E N 0.640 120.822 120.200 -0.031 0.000 2.204 344 E HA -0.114 4.393 4.350 0.262 0.000 0.195 344 E C 0.955 177.533 176.600 -0.037 0.000 0.990 344 E CA 0.856 57.212 56.400 -0.073 0.000 0.821 344 E CB -0.080 29.487 29.700 -0.220 0.000 0.750 344 E HN 0.307 nan 8.360 nan 0.000 0.477 345 N N 0.050 118.726 118.700 -0.040 0.000 2.238 345 N HA 0.118 5.015 4.740 0.262 0.000 0.222 345 N C 0.581 175.964 175.510 -0.212 0.000 1.133 345 N CA 0.652 53.656 53.050 -0.077 0.000 0.854 345 N CB 1.349 39.825 38.487 -0.017 0.000 1.041 345 N HN 0.081 nan 8.380 nan 0.000 0.510 349 A N 0.989 123.917 122.820 0.180 0.000 2.350 349 A HA 0.990 5.467 4.320 0.262 0.000 0.324 349 A C -0.337 177.256 177.584 0.016 0.000 1.118 349 A CA -0.205 51.903 52.037 0.118 0.000 0.783 349 A CB 1.732 20.908 19.000 0.292 0.000 1.236 349 A HN 0.702 nan 8.150 nan 0.000 0.457 350 T N -1.524 112.897 114.554 -0.223 0.000 2.865 350 T HA 0.835 5.342 4.350 0.262 0.000 0.294 350 T C -0.968 173.436 174.700 -0.493 0.000 1.119 350 T CA -0.585 61.435 62.100 -0.132 0.000 1.007 350 T CB 1.103 69.972 68.868 0.001 0.000 1.225 350 T HN 0.435 nan 8.240 nan 0.000 0.515 351 F N -0.523 119.587 119.950 0.268 0.000 2.569 351 F HA 0.681 5.362 4.527 0.256 0.000 0.312 351 F C 0.543 176.490 175.800 0.245 0.000 1.109 351 F CA -0.815 57.356 58.000 0.284 0.000 0.919 351 F CB 2.634 41.802 39.000 0.281 0.000 1.211 351 F HN 1.034 nan 8.300 nan 0.000 0.446 352 G N 3.456 112.459 108.800 0.340 0.000 2.415 352 G HA2 0.651 4.768 3.960 0.262 0.000 0.317 352 G HA3 0.651 4.768 3.960 0.262 0.000 0.317 352 G C -1.011 174.154 174.900 0.442 0.000 1.152 352 G CA -0.438 44.822 45.100 0.266 0.000 0.956 352 G HN 0.576 nan 8.290 nan 0.000 0.458 353 I N 3.528 124.400 120.570 0.503 0.000 2.359 353 I HA 0.360 4.687 4.170 0.262 0.000 0.284 353 I C 1.125 177.529 176.117 0.478 0.000 1.018 353 I CA -0.574 60.972 61.300 0.410 0.000 1.173 353 I CB 1.773 39.932 38.000 0.264 0.000 1.326 353 I HN 0.562 nan 8.210 nan 0.000 0.462 354 G N 3.128 112.130 108.800 0.336 0.000 2.756 354 G HA2 -0.000 4.117 3.960 0.262 0.000 0.203 354 G HA3 -0.000 4.117 3.960 0.262 0.000 0.203 354 G C 1.039 176.034 174.900 0.158 0.000 2.015 354 G CA 0.356 45.598 45.100 0.236 0.000 0.835 354 G HN 0.428 nan 8.290 nan 0.000 0.648 355 T N 1.306 115.903 114.554 0.071 0.000 2.849 355 T HA -0.168 4.339 4.350 0.262 0.000 0.270 355 T C 2.113 176.831 174.700 0.031 0.000 1.066 355 T CA 1.289 63.418 62.100 0.048 0.000 1.130 355 T CB -0.310 68.571 68.868 0.022 0.000 0.864 355 T HN 0.397 nan 8.240 nan 0.000 0.481 356 N N 0.140 118.834 118.700 -0.011 0.000 2.166 356 N HA -0.113 4.785 4.740 0.262 0.000 0.186 356 N C 1.506 176.945 175.510 -0.119 0.000 1.019 356 N CA 1.087 54.070 53.050 -0.112 0.000 0.856 356 N CB -0.175 38.181 38.487 -0.219 0.000 0.993 356 N HN 0.276 nan 8.380 nan 0.000 0.426 357 F N 1.070 121.003 119.950 -0.029 0.000 2.098 357 F HA -0.053 4.624 4.527 0.251 0.000 0.294 357 F C 2.713 178.491 175.800 -0.037 0.000 1.107 357 F CA 1.700 59.675 58.000 -0.041 0.000 1.234 357 F CB -0.806 38.195 39.000 0.001 0.000 1.002 357 F HN 0.128 nan 8.300 nan 0.000 0.472 358 T N -3.847 110.831 114.554 0.206 0.000 3.086 358 T HA 0.127 4.634 4.350 0.262 0.000 0.250 358 T C 0.666 175.458 174.700 0.154 0.000 1.074 358 T CA 0.191 62.383 62.100 0.154 0.000 0.988 358 T CB -0.148 68.802 68.868 0.136 0.000 0.988 358 T HN 0.020 nan 8.240 nan 0.000 0.530 359 N N 1.512 120.277 118.700 0.109 0.000 2.651 359 N HA 0.186 5.083 4.740 0.262 0.000 0.277 359 N C -2.093 173.468 175.510 0.084 0.000 1.787 359 N CA -0.158 52.947 53.050 0.092 0.000 0.818 359 N CB 0.887 39.338 38.487 -0.059 0.000 1.316 359 N HN 0.230 nan 8.380 nan 0.000 0.503 360 D N 0.881 121.303 120.400 0.037 0.000 2.462 360 D HA 0.319 5.117 4.640 0.262 0.000 0.249 360 D C -1.172 174.968 176.300 -0.268 0.000 1.117 360 D CA -0.043 53.897 54.000 -0.099 0.000 0.900 360 D CB -0.146 40.557 40.800 -0.163 0.000 1.039 360 D HN 0.050 nan 8.370 nan 0.000 0.516 361 F N 1.742 121.590 119.950 -0.169 0.000 2.576 361 F HA 0.511 5.192 4.527 0.256 0.000 0.313 361 F C 0.732 176.483 175.800 -0.081 0.000 1.078 361 F CA -0.983 56.930 58.000 -0.146 0.000 0.921 361 F CB 1.565 40.401 39.000 -0.272 0.000 1.232 361 F HN -0.102 nan 8.300 nan 0.000 0.459 362 R N 1.232 121.812 120.500 0.134 0.000 2.596 362 R HA 0.421 4.918 4.340 0.262 0.000 0.267 362 R C -0.553 175.845 176.300 0.163 0.000 1.026 362 R CA -1.006 55.157 56.100 0.104 0.000 1.087 362 R CB 1.024 31.357 30.300 0.056 0.000 1.132 362 R HN 0.605 nan 8.270 nan 0.000 0.531 363 K N 1.575 122.050 120.400 0.125 0.000 2.350 363 K HA 0.015 4.492 4.320 0.262 0.000 0.279 363 K C 1.159 177.831 176.600 0.119 0.000 1.027 363 K CA 0.030 56.400 56.287 0.139 0.000 0.969 363 K CB 0.941 33.502 32.500 0.101 0.000 0.954 363 K HN 0.428 nan 8.250 nan 0.000 0.474 364 K N 1.654 122.130 120.400 0.125 0.000 2.032 364 K HA -0.187 4.290 4.320 0.262 0.000 0.209 364 K C 1.876 178.503 176.600 0.045 0.000 1.048 364 K CA 2.119 58.450 56.287 0.074 0.000 0.927 364 K CB -0.018 32.503 32.500 0.034 0.000 0.712 364 K HN 0.663 nan 8.250 nan 0.000 0.441 365 S N -0.293 115.432 115.700 0.042 0.000 2.453 365 S HA -0.049 4.578 4.470 0.262 0.000 0.231 365 S C 0.285 174.903 174.600 0.030 0.000 1.005 365 S CA 0.458 58.675 58.200 0.028 0.000 0.949 365 S CB 0.064 63.279 63.200 0.025 0.000 0.774 365 S HN 0.328 nan 8.310 nan 0.000 0.510 366 E N 1.174 121.398 120.200 0.040 0.000 3.117 366 E HA 0.235 4.742 4.350 0.262 0.000 0.262 366 E C -2.533 174.089 176.600 0.037 0.000 1.202 366 E CA -1.817 54.603 56.400 0.034 0.000 0.853 366 E CB 1.685 31.405 29.700 0.033 0.000 1.426 366 E HN 0.219 nan 8.360 nan 0.000 0.387 367 P HA -0.190 nan 4.420 nan 0.000 0.223 367 P C 0.937 178.249 177.300 0.021 0.000 1.144 367 P CA 1.191 64.310 63.100 0.031 0.000 0.783 367 P CB 0.268 31.982 31.700 0.023 0.000 0.771 368 Q N -1.212 118.598 119.800 0.016 0.000 2.435 368 Q HA 0.053 4.550 4.340 0.262 0.000 0.207 368 Q C 0.161 176.167 176.000 0.010 0.000 0.956 368 Q CA 0.395 56.203 55.803 0.008 0.000 0.917 368 Q CB 0.177 28.918 28.738 0.005 0.000 0.997 368 Q HN 0.132 nan 8.270 nan 0.000 0.497 369 V N 1.570 121.497 119.914 0.021 0.000 2.435 369 V HA 0.164 4.442 4.120 0.262 0.000 0.290 369 V C -0.112 176.003 176.094 0.035 0.000 1.030 369 V CA -0.998 61.317 62.300 0.025 0.000 0.881 369 V CB 1.607 33.449 31.823 0.031 0.000 0.983 369 V HN 0.047 nan 8.190 nan 0.000 0.445 370 K N 2.571 122.988 120.400 0.027 0.000 2.448 370 K HA 0.138 4.616 4.320 0.262 0.000 0.278 370 K C 0.288 176.923 176.600 0.057 0.000 1.009 370 K CA 0.168 56.474 56.287 0.033 0.000 0.995 370 K CB 0.562 33.071 32.500 0.015 0.000 0.917 370 K HN 0.735 nan 8.250 nan 0.000 0.481 371 S N 4.311 120.055 115.700 0.075 0.000 2.415 371 S HA 0.087 4.714 4.470 0.262 0.000 0.313 371 S C -0.598 174.048 174.600 0.077 0.000 1.067 371 S CA -0.801 57.457 58.200 0.096 0.000 1.099 371 S CB 0.325 63.583 63.200 0.096 0.000 0.991 371 S HN 0.552 nan 8.310 nan 0.000 0.491 372 E N 5.130 125.394 120.200 0.107 0.000 2.384 372 E HA 0.238 4.745 4.350 0.262 0.000 0.266 372 E C -2.086 174.608 176.600 0.156 0.000 1.012 372 E CA -1.695 54.757 56.400 0.086 0.000 0.901 372 E CB 0.374 30.111 29.700 0.062 0.000 0.967 372 E HN 0.502 nan 8.360 nan 0.000 0.435 373 P HA 0.084 nan 4.420 nan 0.000 0.274 373 P C -0.346 177.031 177.300 0.129 0.000 1.256 373 P CA -0.580 62.614 63.100 0.156 0.000 0.795 373 P CB 0.469 32.194 31.700 0.042 0.000 1.038 374 L N 1.860 123.164 121.223 0.135 0.000 2.281 374 L HA 0.340 4.837 4.340 0.262 0.000 0.285 374 L C 0.162 177.035 176.870 0.005 0.000 1.074 374 L CA -0.165 54.624 54.840 -0.084 0.000 0.817 374 L CB -0.252 41.649 42.059 -0.264 0.000 1.168 374 L HN 0.192 nan 8.230 nan 0.000 0.434 375 N N 6.314 124.998 118.700 -0.026 0.000 3.034 375 N HA 0.261 5.158 4.740 0.262 0.000 0.265 375 N C -1.022 174.474 175.510 -0.024 0.000 1.166 375 N CA -0.335 52.709 53.050 -0.011 0.000 1.081 375 N CB -0.395 38.080 38.487 -0.021 0.000 1.378 375 N HN 0.587 nan 8.380 nan 0.000 0.520 376 I N -0.504 120.073 120.570 0.012 0.000 2.603 376 I HA 0.745 5.072 4.170 0.262 0.000 0.300 376 I C -0.170 175.958 176.117 0.017 0.000 1.017 376 I CA -1.288 60.006 61.300 -0.011 0.000 1.098 376 I CB 1.891 39.984 38.000 0.154 0.000 1.279 376 I HN -0.029 nan 8.210 nan 0.000 0.437 377 V N 2.619 122.514 119.914 -0.032 0.000 3.114 377 V HA 0.677 4.954 4.120 0.262 0.000 0.308 377 V C -0.941 175.206 176.094 0.088 0.000 1.168 377 V CA -0.744 61.582 62.300 0.043 0.000 1.015 377 V CB 2.167 34.005 31.823 0.026 0.000 1.050 377 V HN 0.792 nan 8.190 nan 0.000 0.433 378 I N 2.663 123.327 120.570 0.156 0.000 2.468 378 I HA 0.624 4.951 4.170 0.262 0.000 0.285 378 I C -0.726 175.559 176.117 0.280 0.000 1.039 378 I CA -0.502 60.922 61.300 0.208 0.000 1.074 378 I CB 1.919 40.028 38.000 0.181 0.000 1.228 378 I HN 0.589 nan 8.210 nan 0.000 0.436 379 K N 6.149 126.726 120.400 0.294 0.000 2.426 379 K HA 0.560 5.038 4.320 0.262 0.000 0.251 379 K C -0.725 176.009 176.600 0.224 0.000 0.941 379 K CA -0.909 55.546 56.287 0.281 0.000 0.808 379 K CB 2.842 35.427 32.500 0.142 0.000 1.265 379 K HN 0.507 nan 8.250 nan 0.000 0.432 380 L N 2.833 124.093 121.223 0.063 0.000 2.499 380 L HA -0.066 4.431 4.340 0.262 0.000 0.273 380 L C 1.199 177.992 176.870 -0.128 0.000 1.195 380 L CA 0.137 54.802 54.840 -0.292 0.000 0.882 380 L CB 0.342 42.218 42.059 -0.305 0.000 1.133 380 L HN 0.488 nan 8.230 nan 0.000 0.483 381 L N 3.199 124.337 121.223 -0.142 0.000 2.445 381 L HA 0.317 4.814 4.340 0.262 0.000 0.207 381 L C 0.356 177.192 176.870 -0.057 0.000 1.053 381 L CA 0.942 55.754 54.840 -0.047 0.000 0.841 381 L CB 0.366 42.425 42.059 -0.001 0.000 1.074 381 L HN 0.636 nan 8.230 nan 0.000 0.479 382 E N -0.820 119.297 120.200 -0.138 0.000 2.321 382 E HA 0.550 5.057 4.350 0.262 0.000 0.278 382 E C -1.879 174.581 176.600 -0.235 0.000 0.902 382 E CA -0.600 55.713 56.400 -0.145 0.000 0.758 382 E CB 2.255 31.887 29.700 -0.113 0.000 1.213 382 E HN -0.151 nan 8.360 nan 0.000 0.426 383 V N 4.542 124.310 119.914 -0.243 0.000 2.525 383 V HA 0.276 4.553 4.120 0.262 0.000 0.299 383 V C 0.112 176.074 176.094 -0.220 0.000 1.034 383 V CA -0.765 61.346 62.300 -0.315 0.000 0.863 383 V CB 1.400 32.958 31.823 -0.442 0.000 0.999 383 V HN 0.953 nan 8.190 nan 0.000 0.423 384 N N 3.580 122.178 118.700 -0.171 0.000 2.708 384 N HA -0.212 4.686 4.740 0.262 0.000 0.249 384 N C 1.073 176.522 175.510 -0.102 0.000 1.097 384 N CA 1.979 54.964 53.050 -0.107 0.000 0.710 384 N CB -0.977 37.447 38.487 -0.104 0.000 1.032 384 N HN 1.821 nan 8.380 nan 0.000 0.551 385 G N -2.195 106.535 108.800 -0.117 0.000 2.159 385 G HA2 -0.323 3.794 3.960 0.262 0.000 0.256 385 G HA3 -0.323 3.794 3.960 0.262 0.000 0.256 385 G C -0.160 174.634 174.900 -0.177 0.000 0.977 385 G CA 0.329 45.354 45.100 -0.125 0.000 0.652 385 G HN 0.616 nan 8.290 nan 0.000 0.531 386 N N 0.382 118.976 118.700 -0.177 0.000 2.417 386 N HA 0.400 5.297 4.740 0.262 0.000 0.300 386 N C -0.250 175.150 175.510 -0.184 0.000 1.102 386 N CA -0.634 52.304 53.050 -0.186 0.000 0.886 386 N CB 0.596 39.024 38.487 -0.099 0.000 1.203 386 N HN 0.202 nan 8.380 nan 0.000 0.496 387 H N 0.491 119.545 119.070 -0.028 0.000 2.964 387 H HA 0.152 4.865 4.556 0.260 0.000 0.328 387 H C 0.068 175.395 175.328 -0.002 0.000 1.030 387 H CA 0.066 56.100 56.048 -0.024 0.000 1.445 387 H CB 0.378 30.128 29.762 -0.020 0.000 1.449 387 H HN 0.487 nan 8.280 nan 0.000 0.581 388 A N 4.831 127.706 122.820 0.091 0.000 2.301 388 A HA 0.584 5.061 4.320 0.262 0.000 0.312 388 A C 0.337 177.981 177.584 0.100 0.000 1.182 388 A CA -0.589 51.488 52.037 0.067 0.000 0.826 388 A CB 0.184 19.154 19.000 -0.050 0.000 1.134 388 A HN 0.754 nan 8.150 nan 0.000 0.501 389 I N -1.131 119.541 120.570 0.170 0.000 3.095 389 I HA 0.792 5.120 4.170 0.262 0.000 0.310 389 I C -0.833 175.397 176.117 0.189 0.000 1.196 389 I CA -1.010 60.371 61.300 0.134 0.000 0.985 389 I CB 2.399 40.452 38.000 0.088 0.000 1.250 389 I HN 0.564 nan 8.210 nan 0.000 0.446 390 K N 3.289 123.726 120.400 0.062 0.000 2.482 390 K HA 0.585 5.062 4.320 0.262 0.000 0.251 390 K C -0.768 175.801 176.600 -0.053 0.000 0.936 390 K CA -0.672 55.593 56.287 -0.038 0.000 0.791 390 K CB 2.337 34.720 32.500 -0.196 0.000 1.213 390 K HN 0.874 nan 8.250 nan 0.000 0.428 391 I N 1.411 121.963 120.570 -0.030 0.000 2.512 391 I HA -0.051 4.276 4.170 0.262 0.000 0.247 391 I C 0.492 176.566 176.117 -0.071 0.000 1.094 391 I CA 0.555 61.804 61.300 -0.087 0.000 1.427 391 I CB -0.113 37.809 38.000 -0.131 0.000 1.149 391 I HN 0.964 nan 8.210 nan 0.000 0.438 392 S N 1.234 116.909 115.700 -0.042 0.000 3.918 392 S HA -0.217 4.410 4.470 0.262 0.000 0.653 392 S C 0.037 174.725 174.600 0.146 0.000 1.661 392 S CA 0.424 58.616 58.200 -0.012 0.000 1.805 392 S CB -0.993 62.163 63.200 -0.073 0.000 0.331 392 S HN 0.388 nan 8.310 nan 0.000 1.611 393 D N 1.630 122.084 120.400 0.090 0.000 2.339 393 D HA 0.263 5.060 4.640 0.262 0.000 0.217 393 D C 0.492 176.858 176.300 0.111 0.000 1.050 393 D CA 0.515 54.580 54.000 0.108 0.000 0.856 393 D CB -0.420 40.407 40.800 0.045 0.000 0.922 393 D HN 0.502 nan 8.370 nan 0.000 0.518 394 N N 0.750 119.511 118.700 0.102 0.000 2.310 394 N HA 0.036 4.933 4.740 0.262 0.000 0.292 394 N C 0.661 176.208 175.510 0.061 0.000 1.049 394 N CA -0.516 52.578 53.050 0.074 0.000 0.849 394 N CB 1.959 40.463 38.487 0.030 0.000 1.532 394 N HN -0.218 nan 8.380 nan 0.000 0.479 395 L N 4.569 125.829 121.223 0.061 0.000 2.021 395 L HA -0.069 4.429 4.340 0.262 0.000 0.215 395 L C 2.204 179.070 176.870 -0.008 0.000 1.074 395 L CA 2.585 57.437 54.840 0.019 0.000 0.760 395 L CB -0.812 41.260 42.059 0.021 0.000 0.889 395 L HN 0.858 nan 8.230 nan 0.000 0.433 396 G N -1.612 107.188 108.800 -0.002 0.000 2.479 396 G HA2 -0.271 3.846 3.960 0.262 0.000 0.220 396 G HA3 -0.271 3.846 3.960 0.262 0.000 0.220 396 G C 1.441 176.328 174.900 -0.022 0.000 1.115 396 G CA 1.041 46.135 45.100 -0.011 0.000 0.757 396 G HN 0.553 nan 8.290 nan 0.000 0.560 397 K N 0.292 120.676 120.400 -0.027 0.000 2.397 397 K HA 0.286 4.763 4.320 0.262 0.000 0.202 397 K C 0.685 177.242 176.600 -0.071 0.000 1.022 397 K CA -0.127 56.131 56.287 -0.047 0.000 1.141 397 K CB -0.673 31.796 32.500 -0.052 0.000 0.857 397 K HN 0.570 nan 8.250 nan 0.000 0.514 401 D N 0.572 120.859 120.400 -0.189 0.000 2.661 401 D HA 0.158 4.955 4.640 0.262 0.000 0.244 401 D C -0.922 175.241 176.300 -0.229 0.000 1.196 401 D CA -0.395 53.407 54.000 -0.330 0.000 0.881 401 D CB 1.164 41.492 40.800 -0.786 0.000 1.141 401 D HN 0.002 nan 8.370 nan 0.000 0.530 402 P HA -0.241 nan 4.420 nan 0.000 0.216 402 P C 0.996 178.208 177.300 -0.146 0.000 1.157 402 P CA 1.986 65.001 63.100 -0.140 0.000 0.880 402 P CB 0.083 31.718 31.700 -0.109 0.000 0.791 403 A N -1.219 121.511 122.820 -0.150 0.000 1.908 403 A HA -0.202 4.275 4.320 0.262 0.000 0.218 403 A C 2.222 179.718 177.584 -0.147 0.000 1.181 403 A CA 2.498 54.457 52.037 -0.130 0.000 0.627 403 A CB -1.845 17.089 19.000 -0.109 0.000 0.818 403 A HN 0.179 nan 8.150 nan 0.000 0.445 404 T N -0.411 114.039 114.554 -0.175 0.000 2.737 404 T HA -0.104 4.403 4.350 0.262 0.000 0.265 404 T C 1.889 176.442 174.700 -0.244 0.000 1.038 404 T CA 1.459 63.446 62.100 -0.189 0.000 1.144 404 T CB -0.495 68.288 68.868 -0.142 0.000 0.866 404 T HN 0.146 nan 8.240 nan 0.000 0.434 405 V N 1.701 121.490 119.914 -0.208 0.000 2.282 405 V HA -0.233 4.044 4.120 0.262 0.000 0.249 405 V C 2.528 178.485 176.094 -0.229 0.000 1.057 405 V CA 1.883 64.055 62.300 -0.214 0.000 1.032 405 V CB -0.535 31.185 31.823 -0.172 0.000 0.645 405 V HN 0.447 nan 8.190 nan 0.000 0.447 406 K N -0.118 120.171 120.400 -0.184 0.000 2.097 406 K HA -0.209 4.268 4.320 0.262 0.000 0.205 406 K C 2.402 178.907 176.600 -0.159 0.000 1.050 406 K CA 1.541 57.734 56.287 -0.157 0.000 0.938 406 K CB -0.151 32.279 32.500 -0.117 0.000 0.718 406 K HN 0.320 nan 8.250 nan 0.000 0.442 407 R N 0.218 120.613 120.500 -0.175 0.000 2.081 407 R HA -0.096 4.401 4.340 0.262 0.000 0.235 407 R C 1.986 178.153 176.300 -0.222 0.000 1.131 407 R CA 1.427 57.423 56.100 -0.173 0.000 0.960 407 R CB -0.075 30.122 30.300 -0.172 0.000 0.856 407 R HN 0.066 nan 8.270 nan 0.000 0.436 408 V N 1.247 120.964 119.914 -0.328 0.000 2.379 408 V HA -0.192 4.086 4.120 0.262 0.000 0.245 408 V C 2.170 178.109 176.094 -0.258 0.000 1.044 408 V CA 1.713 63.755 62.300 -0.430 0.000 1.036 408 V CB -0.404 30.957 31.823 -0.769 0.000 0.664 408 V HN 0.347 nan 8.190 nan 0.000 0.453 409 K N 0.130 120.395 120.400 -0.226 0.000 2.034 409 K HA -0.280 4.197 4.320 0.262 0.000 0.214 409 K C 2.157 178.740 176.600 -0.028 0.000 1.051 409 K CA 2.319 58.526 56.287 -0.133 0.000 0.931 409 K CB -0.255 32.127 32.500 -0.197 0.000 0.715 409 K HN 0.574 nan 8.250 nan 0.000 0.446 410 E N 0.490 120.652 120.200 -0.063 0.000 2.077 410 E HA -0.194 4.313 4.350 0.262 0.000 0.193 410 E C 1.988 178.564 176.600 -0.040 0.000 0.989 410 E CA 1.182 57.560 56.400 -0.037 0.000 0.800 410 E CB 0.001 29.670 29.700 -0.051 0.000 0.746 410 E HN 0.345 nan 8.360 nan 0.000 0.452 411 E N 0.463 120.618 120.200 -0.075 0.000 2.153 411 E HA -0.145 4.363 4.350 0.262 0.000 0.194 411 E C 1.771 178.339 176.600 -0.054 0.000 0.988 411 E CA 0.745 57.101 56.400 -0.074 0.000 0.811 411 E CB 0.041 29.673 29.700 -0.113 0.000 0.746 411 E HN 0.273 nan 8.360 nan 0.000 0.466 412 L N -0.569 120.633 121.223 -0.036 0.000 2.607 412 L HA 0.210 4.707 4.340 0.262 0.000 0.228 412 L C 1.089 177.984 176.870 0.041 0.000 1.123 412 L CA 0.135 54.979 54.840 0.006 0.000 0.890 412 L CB 0.122 42.206 42.059 0.042 0.000 1.103 412 L HN 0.208 nan 8.230 nan 0.000 0.468 413 G N 0.366 109.190 108.800 0.040 0.000 2.273 413 G HA2 -0.363 3.755 3.960 0.262 0.000 0.280 413 G HA3 -0.363 3.755 3.960 0.262 0.000 0.280 413 G C 0.014 174.959 174.900 0.075 0.000 1.047 413 G CA -0.002 45.123 45.100 0.043 0.000 0.869 413 G HN 0.380 nan 8.290 nan 0.000 0.502 414 Y N 1.360 121.651 120.300 -0.015 0.000 2.497 414 Y HA 0.457 5.163 4.550 0.260 0.000 0.334 414 Y C 0.747 176.643 175.900 -0.006 0.000 1.199 414 Y CA 0.931 59.029 58.100 -0.003 0.000 1.425 414 Y CB 0.903 39.362 38.460 -0.003 0.000 1.291 414 Y HN 0.177 nan 8.280 nan 0.000 0.562 415 T N 6.995 121.371 114.554 -0.297 0.000 2.792 415 T HA 0.278 4.786 4.350 0.262 0.000 0.280 415 T C -0.596 173.999 174.700 -0.175 0.000 0.990 415 T CA -0.998 61.018 62.100 -0.140 0.000 0.960 415 T CB 1.038 69.826 68.868 -0.133 0.000 0.939 415 T HN 0.545 nan 8.240 nan 0.000 0.439 416 E N 0.000 120.220 120.200 0.033 0.000 2.725 416 E HA 0.000 4.507 4.350 0.262 0.000 0.291 416 E CA 0.000 56.446 56.400 0.077 0.000 0.976 416 E CB 0.000 29.775 29.700 0.124 0.000 0.812 416 E HN 0.000 nan 8.360 nan 0.000 0.440