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 3a8y_1_A DATA FIRST_RESID -1 DATA SEQUENCE FTMAKAAAIG IDLGTTYSCV GVFQHGKVEI IANDQGNRTT PSYVAFTDTE DATA SEQUENCE RLIGDAAKNQ VALNPQNTVF DAKRLIGRKF GDPVVQSDMK HWPFQVINDG DATA SEQUENCE DKPKVQVSYK GETKAFYPEE ISSMVLTKMK EIAEAYLGYP VTNAVITVPA DATA SEQUENCE YFNDSQRQAT KDAGVIAGLN VLRIINEPTA AAIAYGLDRT GKGERNVLIF DATA SEQUENCE DLGGGTFDVS ILTIDDGIFE VKATAGDTHL GGEDFDNRLV NHFVEEFKRK DATA SEQUENCE HKKDISQNKR AVRRLRTACE RAKRTLSSST QASLEIDSLF EGIDFYTSIT DATA SEQUENCE RARFEELCSD LFRSTLEPVE KALRDAKLDK AQIHDLVLVG GSTRIPKVQK DATA SEQUENCE LLQDFFNGRD LNKSINPDEA VAYGAAVQAA ILMGD 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.813 175.800 0.021 0.000 0.967 -1 F CA 0.000 58.005 58.000 0.009 0.000 1.383 -1 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 0 T N 1.543 116.221 114.554 0.206 0.000 2.952 0 T HA 0.424 4.779 4.350 0.008 0.000 0.286 0 T C -0.014 174.716 174.700 0.051 0.000 1.024 0 T CA -0.480 61.651 62.100 0.053 0.000 1.029 0 T CB 1.910 70.730 68.868 -0.080 0.000 1.094 0 T HN 0.432 nan 8.240 nan 0.000 0.515 1 M N 2.235 121.852 119.600 0.029 0.000 2.340 1 M HA 0.499 4.983 4.480 0.008 0.000 0.345 1 M C 0.009 176.299 176.300 -0.017 0.000 1.008 1 M CA -0.190 55.111 55.300 0.002 0.000 0.987 1 M CB 0.606 33.214 32.600 0.014 0.000 1.598 1 M HN 0.605 nan 8.290 nan 0.000 0.569 2 A N 1.349 124.166 122.820 -0.005 0.000 3.297 2 A HA 0.405 4.730 4.320 0.008 0.000 0.304 2 A C -0.434 177.122 177.584 -0.048 0.000 0.963 2 A CA -0.641 51.390 52.037 -0.009 0.000 0.935 2 A CB 0.110 19.139 19.000 0.048 0.000 1.093 2 A HN 0.310 nan 8.150 nan 0.000 0.480 3 K N 0.711 121.014 120.400 -0.161 0.000 2.494 3 K HA 0.305 4.629 4.320 0.008 0.000 0.273 3 K C 0.667 177.182 176.600 -0.142 0.000 0.970 3 K CA 0.505 56.613 56.287 -0.298 0.000 0.963 3 K CB 0.541 32.556 32.500 -0.808 0.000 0.913 3 K HN 0.607 nan 8.250 nan 0.000 0.502 4 A N 1.220 124.049 122.820 0.014 0.000 2.401 4 A HA 0.340 4.665 4.320 0.008 0.000 0.259 4 A C 0.899 178.507 177.584 0.041 0.000 1.103 4 A CA 0.214 52.280 52.037 0.048 0.000 0.789 4 A CB 0.655 19.722 19.000 0.112 0.000 1.035 4 A HN 0.839 nan 8.150 nan 0.000 0.491 5 A N 1.601 124.444 122.820 0.037 0.000 2.132 5 A HA 0.571 4.895 4.320 0.008 0.000 0.213 5 A C 0.978 178.584 177.584 0.036 0.000 1.154 5 A CA 1.326 53.376 52.037 0.022 0.000 0.753 5 A CB -0.270 18.741 19.000 0.017 0.000 0.826 5 A HN 2.361 nan 8.150 nan 0.000 0.469 6 A N -0.819 122.035 122.820 0.057 0.000 2.583 6 A HA 0.560 4.885 4.320 0.008 0.000 0.292 6 A C -0.791 176.821 177.584 0.047 0.000 1.045 6 A CA -0.276 51.787 52.037 0.044 0.000 0.672 6 A CB 0.064 19.077 19.000 0.021 0.000 1.283 6 A HN 0.827 nan 8.150 nan 0.000 0.419 7 I N -1.061 119.526 120.570 0.028 0.000 2.863 7 I HA 0.945 5.119 4.170 0.008 0.000 0.311 7 I C 0.274 176.388 176.117 -0.005 0.000 1.026 7 I CA -1.054 60.254 61.300 0.014 0.000 1.077 7 I CB 2.321 40.325 38.000 0.006 0.000 1.262 7 I HN 0.832 nan 8.210 nan 0.000 0.461 8 G N 4.310 113.098 108.800 -0.020 0.000 2.544 8 G HA2 0.716 4.681 3.960 0.008 0.000 0.313 8 G HA3 0.716 4.681 3.960 0.008 0.000 0.313 8 G C -1.046 173.826 174.900 -0.046 0.000 1.316 8 G CA -0.634 44.446 45.100 -0.033 0.000 0.944 8 G HN 0.584 nan 8.290 nan 0.000 0.489 9 I N 1.679 122.221 120.570 -0.047 0.000 2.465 9 I HA 0.247 4.421 4.170 0.008 0.000 0.291 9 I C -1.119 174.960 176.117 -0.064 0.000 1.014 9 I CA -0.845 60.423 61.300 -0.052 0.000 1.093 9 I CB 2.558 40.532 38.000 -0.043 0.000 1.267 9 I HN 0.338 nan 8.210 nan 0.000 0.431 10 D N 7.544 127.901 120.400 -0.072 0.000 2.467 10 D HA 0.176 4.821 4.640 0.008 0.000 0.220 10 D C -0.598 175.622 176.300 -0.133 0.000 1.103 10 D CA -0.213 53.726 54.000 -0.101 0.000 0.886 10 D CB 0.927 41.674 40.800 -0.088 0.000 1.025 10 D HN 0.413 nan 8.370 nan 0.000 0.514 11 L N 4.310 125.459 121.223 -0.123 0.000 2.404 11 L HA 0.426 4.771 4.340 0.008 0.000 0.277 11 L C 0.597 177.372 176.870 -0.159 0.000 1.184 11 L CA -0.431 54.342 54.840 -0.111 0.000 1.013 11 L CB -0.056 41.963 42.059 -0.068 0.000 1.318 11 L HN 0.366 nan 8.230 nan 0.000 0.435 12 G N 1.707 110.365 108.800 -0.237 0.000 2.504 12 G HA2 0.227 4.191 3.960 0.008 0.000 0.288 12 G HA3 0.227 4.191 3.960 0.008 0.000 0.288 12 G C 0.745 175.555 174.900 -0.150 0.000 1.182 12 G CA -0.221 44.699 45.100 -0.300 0.000 0.894 12 G HN 0.565 nan 8.290 nan 0.000 0.521 13 T N 0.190 114.690 114.554 -0.091 0.000 2.652 13 T HA -0.181 4.174 4.350 0.008 0.000 0.267 13 T C 2.710 177.462 174.700 0.087 0.000 1.039 13 T CA 2.452 64.569 62.100 0.028 0.000 1.153 13 T CB -0.346 68.567 68.868 0.075 0.000 0.863 13 T HN 0.733 nan 8.240 nan 0.000 0.428 14 T N -0.781 113.836 114.554 0.105 0.000 3.039 14 T HA 0.193 4.548 4.350 0.008 0.000 0.250 14 T C 0.279 175.149 174.700 0.283 0.000 1.052 14 T CA -0.186 62.056 62.100 0.237 0.000 1.125 14 T CB -0.220 68.812 68.868 0.275 0.000 0.908 14 T HN 0.589 nan 8.240 nan 0.000 0.473 15 Y N -0.062 120.299 120.300 0.100 0.000 2.544 15 Y HA 0.806 5.361 4.550 0.008 0.000 0.342 15 Y C -1.127 174.795 175.900 0.037 0.000 1.062 15 Y CA -1.585 56.554 58.100 0.066 0.000 1.023 15 Y CB 1.436 39.920 38.460 0.039 0.000 1.308 15 Y HN -0.091 nan 8.280 nan 0.000 0.457 16 S N 1.830 117.556 115.700 0.044 0.000 2.578 16 S HA 0.732 5.207 4.470 0.008 0.000 0.301 16 S C -1.383 173.272 174.600 0.091 0.000 1.091 16 S CA -0.613 57.562 58.200 -0.042 0.000 1.032 16 S CB 1.653 64.838 63.200 -0.025 0.000 1.064 16 S HN 0.941 nan 8.310 nan 0.000 0.508 17 C N 2.242 121.560 119.300 0.029 0.000 2.783 17 C HA 0.850 5.314 4.460 0.008 0.000 0.312 17 C C -0.797 174.174 174.990 -0.032 0.000 1.182 17 C CA -0.298 58.747 59.018 0.044 0.000 1.432 17 C CB 0.777 28.585 27.740 0.114 0.000 1.933 17 C HN 0.728 nan 8.230 nan 0.000 0.473 18 V N 4.939 124.814 119.914 -0.064 0.000 2.709 18 V HA 0.978 5.102 4.120 0.008 0.000 0.308 18 V C 0.020 176.032 176.094 -0.137 0.000 1.062 18 V CA 0.710 62.959 62.300 -0.085 0.000 0.901 18 V CB 1.823 33.607 31.823 -0.065 0.000 1.003 18 V HN 1.291 nan 8.190 nan 0.000 0.425 19 G N 3.324 112.043 108.800 -0.134 0.000 2.619 19 G HA2 0.705 4.669 3.960 0.008 0.000 0.296 19 G HA3 0.705 4.669 3.960 0.008 0.000 0.296 19 G C -1.808 173.046 174.900 -0.076 0.000 1.334 19 G CA -0.440 44.557 45.100 -0.171 0.000 0.934 19 G HN 1.286 nan 8.290 nan 0.000 0.476 20 V N 0.998 120.883 119.914 -0.048 0.000 2.808 20 V HA 0.735 4.860 4.120 0.008 0.000 0.308 20 V C -1.680 174.459 176.094 0.075 0.000 1.099 20 V CA -1.084 61.233 62.300 0.028 0.000 0.920 20 V CB 1.707 33.547 31.823 0.029 0.000 1.014 20 V HN 0.760 nan 8.190 nan 0.000 0.425 21 F N 7.080 127.011 119.950 -0.032 0.000 2.411 21 F HA 0.726 5.257 4.527 0.008 0.000 0.355 21 F C 0.056 175.813 175.800 -0.072 0.000 1.117 21 F CA 0.276 58.259 58.000 -0.028 0.000 1.139 21 F CB 0.927 39.918 39.000 -0.014 0.000 1.120 21 F HN 0.718 nan 8.300 nan 0.000 0.493 22 Q N 4.054 123.468 119.800 -0.644 0.000 2.482 22 Q HA 0.308 4.652 4.340 0.008 0.000 0.286 22 Q C -0.953 174.606 176.000 -0.734 0.000 1.007 22 Q CA -1.070 54.319 55.803 -0.690 0.000 0.801 22 Q CB 1.265 29.596 28.738 -0.678 0.000 1.455 22 Q HN 0.670 nan 8.270 nan 0.000 0.398 23 H N 0.356 119.255 119.070 -0.284 0.000 2.484 23 H HA -0.224 4.336 4.556 0.007 0.000 0.321 23 H C 1.087 176.246 175.328 -0.281 0.000 1.065 23 H CA 1.615 57.539 56.048 -0.207 0.000 1.118 23 H CB -1.866 27.818 29.762 -0.129 0.000 1.511 23 H HN 1.384 nan 8.280 nan 0.000 0.403 24 G N -0.608 107.947 108.800 -0.408 0.000 2.186 24 G HA2 -0.364 3.600 3.960 0.008 0.000 0.266 24 G HA3 -0.364 3.600 3.960 0.008 0.000 0.266 24 G C 0.331 174.987 174.900 -0.407 0.000 0.982 24 G CA 1.239 46.127 45.100 -0.354 0.000 0.670 24 G HN 0.826 nan 8.290 nan 0.000 0.533 25 K N -0.919 119.110 120.400 -0.618 0.000 2.480 25 K HA 0.692 5.016 4.320 0.008 0.000 0.258 25 K C -0.897 175.583 176.600 -0.200 0.000 0.990 25 K CA -0.849 55.298 56.287 -0.232 0.000 0.857 25 K CB 2.176 34.639 32.500 -0.061 0.000 1.384 25 K HN 0.072 nan 8.250 nan 0.000 0.446 26 V N 2.416 122.406 119.914 0.127 0.000 2.435 26 V HA 0.341 4.466 4.120 0.008 0.000 0.290 26 V C -0.868 175.300 176.094 0.124 0.000 1.030 26 V CA -0.548 61.867 62.300 0.191 0.000 0.881 26 V CB 1.459 33.498 31.823 0.361 0.000 0.983 26 V HN 0.762 nan 8.190 nan 0.000 0.445 27 E N 4.578 124.773 120.200 -0.008 0.000 2.187 27 E HA 0.499 4.854 4.350 0.008 0.000 0.268 27 E C -1.144 175.312 176.600 -0.241 0.000 0.896 27 E CA -0.845 55.504 56.400 -0.085 0.000 0.766 27 E CB 2.365 32.029 29.700 -0.060 0.000 1.142 27 E HN 0.383 nan 8.360 nan 0.000 0.408 28 I N 3.610 123.984 120.570 -0.326 0.000 2.395 28 I HA 0.238 4.413 4.170 0.008 0.000 0.289 28 I C 0.224 176.154 176.117 -0.312 0.000 1.023 28 I CA -0.341 60.740 61.300 -0.365 0.000 1.350 28 I CB 0.439 38.212 38.000 -0.378 0.000 1.409 28 I HN 0.476 nan 8.210 nan 0.000 0.507 29 I N 5.216 125.605 120.570 -0.302 0.000 2.353 29 I HA 0.381 4.556 4.170 0.008 0.000 0.293 29 I C 0.653 176.625 176.117 -0.241 0.000 0.992 29 I CA -0.443 60.633 61.300 -0.374 0.000 1.268 29 I CB 1.436 39.232 38.000 -0.339 0.000 1.387 29 I HN 0.624 nan 8.210 nan 0.000 0.478 30 A N 5.370 128.046 122.820 -0.239 0.000 2.354 30 A HA 0.433 4.758 4.320 0.008 0.000 0.269 30 A C 0.039 177.570 177.584 -0.089 0.000 1.109 30 A CA -0.619 51.339 52.037 -0.133 0.000 0.800 30 A CB 0.241 19.177 19.000 -0.107 0.000 1.045 30 A HN 0.842 nan 8.150 nan 0.000 0.489 31 N N 0.909 119.575 118.700 -0.058 0.000 2.374 31 N HA 0.068 4.813 4.740 0.008 0.000 0.284 31 N C 0.103 175.599 175.510 -0.023 0.000 1.280 31 N CA -0.125 52.904 53.050 -0.036 0.000 0.963 31 N CB 0.096 38.564 38.487 -0.032 0.000 1.141 31 N HN 0.487 nan 8.380 nan 0.000 0.565 32 D N -1.147 119.243 120.400 -0.016 0.000 2.221 32 D HA -0.140 4.504 4.640 0.008 0.000 0.204 32 D C 0.635 176.927 176.300 -0.013 0.000 0.982 32 D CA 1.471 55.465 54.000 -0.010 0.000 0.857 32 D CB -0.121 40.672 40.800 -0.011 0.000 0.934 32 D HN 0.548 nan 8.370 nan 0.000 0.475 33 Q N -0.777 119.010 119.800 -0.022 0.000 2.222 33 Q HA 0.361 4.706 4.340 0.008 0.000 0.206 33 Q C 1.038 177.023 176.000 -0.026 0.000 0.877 33 Q CA 0.296 56.085 55.803 -0.024 0.000 0.958 33 Q CB 0.612 29.331 28.738 -0.030 0.000 1.075 33 Q HN 0.205 nan 8.270 nan 0.000 0.483 34 G N 0.854 109.639 108.800 -0.026 0.000 2.198 34 G HA2 -0.263 3.702 3.960 0.008 0.000 0.260 34 G HA3 -0.263 3.702 3.960 0.008 0.000 0.260 34 G C -0.408 174.467 174.900 -0.041 0.000 1.025 34 G CA -0.108 44.974 45.100 -0.030 0.000 0.769 34 G HN 0.269 nan 8.290 nan 0.000 0.507 35 N N -0.031 118.642 118.700 -0.046 0.000 2.421 35 N HA 0.350 5.095 4.740 0.008 0.000 0.285 35 N C 1.417 176.891 175.510 -0.060 0.000 1.027 35 N CA -0.732 52.286 53.050 -0.053 0.000 0.918 35 N CB 0.944 39.400 38.487 -0.052 0.000 1.152 35 N HN 0.156 nan 8.380 nan 0.000 0.485 36 R N -0.093 120.367 120.500 -0.067 0.000 2.285 36 R HA -0.017 4.328 4.340 0.008 0.000 0.213 36 R C 0.403 176.672 176.300 -0.050 0.000 1.068 36 R CA 0.723 56.778 56.100 -0.074 0.000 1.004 36 R CB -0.386 29.871 30.300 -0.070 0.000 0.873 36 R HN 0.640 nan 8.270 nan 0.000 0.467 37 T N -2.311 112.220 114.554 -0.039 0.000 2.909 37 T HA 0.439 4.794 4.350 0.008 0.000 0.299 37 T C -0.456 174.265 174.700 0.036 0.000 1.073 37 T CA -0.737 61.382 62.100 0.032 0.000 0.999 37 T CB 2.881 71.727 68.868 -0.037 0.000 1.098 37 T HN -0.193 nan 8.240 nan 0.000 0.477 38 T N 3.875 118.487 114.554 0.096 0.000 2.809 38 T HA 0.550 4.905 4.350 0.008 0.000 0.284 38 T C -2.769 171.997 174.700 0.110 0.000 0.992 38 T CA -1.236 60.899 62.100 0.059 0.000 0.957 38 T CB 1.393 70.278 68.868 0.028 0.000 0.942 38 T HN 0.428 nan 8.240 nan 0.000 0.439 39 P HA 0.106 nan 4.420 nan 0.000 0.266 39 P C -0.151 177.278 177.300 0.216 0.000 1.195 39 P CA -0.100 63.072 63.100 0.120 0.000 0.768 39 P CB 0.343 31.962 31.700 -0.135 0.000 0.838 40 S N 2.094 117.981 115.700 0.312 0.000 3.811 40 S HA 0.174 4.649 4.470 0.008 0.000 0.205 40 S C -0.390 174.378 174.600 0.281 0.000 1.445 40 S CA 0.005 58.333 58.200 0.212 0.000 1.097 40 S CB -1.251 62.018 63.200 0.114 0.000 1.350 40 S HN 0.351 nan 8.310 nan 0.000 0.471 41 Y N -0.017 120.297 120.300 0.022 0.000 2.409 41 Y HA 0.569 5.124 4.550 0.008 0.000 0.339 41 Y C 0.033 175.896 175.900 -0.062 0.000 1.033 41 Y CA -1.105 57.014 58.100 0.031 0.000 1.094 41 Y CB 1.520 40.005 38.460 0.043 0.000 1.210 41 Y HN -0.042 nan 8.280 nan 0.000 0.456 42 V N 3.009 122.933 119.914 0.018 0.000 2.482 42 V HA 0.655 4.779 4.120 0.008 0.000 0.295 42 V C -0.678 175.278 176.094 -0.230 0.000 1.026 42 V CA -0.745 61.429 62.300 -0.209 0.000 0.856 42 V CB 1.366 33.001 31.823 -0.314 0.000 1.001 42 V HN 0.826 nan 8.190 nan 0.000 0.424 43 A N 4.865 127.511 122.820 -0.290 0.000 2.330 43 A HA 0.915 5.239 4.320 0.008 0.000 0.327 43 A C -1.093 176.273 177.584 -0.362 0.000 1.155 43 A CA -0.343 51.608 52.037 -0.143 0.000 0.803 43 A CB 0.706 19.715 19.000 0.015 0.000 1.208 43 A HN 0.643 nan 8.150 nan 0.000 0.477 44 F N 2.317 122.261 119.950 -0.010 0.000 2.311 44 F HA 0.337 4.869 4.527 0.008 0.000 0.371 44 F C 1.312 177.224 175.800 0.187 0.000 1.083 44 F CA -0.205 57.810 58.000 0.025 0.000 1.113 44 F CB 1.375 40.375 39.000 0.001 0.000 1.349 44 F HN 0.660 nan 8.300 nan 0.000 0.470 45 T N -2.601 112.136 114.554 0.305 0.000 2.770 45 T HA 0.154 4.509 4.350 0.008 0.000 0.281 45 T C 0.901 175.771 174.700 0.284 0.000 0.981 45 T CA -0.308 61.938 62.100 0.244 0.000 0.955 45 T CB 0.886 69.845 68.868 0.152 0.000 1.060 45 T HN 0.508 nan 8.240 nan 0.000 0.531 46 D N -1.167 119.330 120.400 0.162 0.000 2.347 46 D HA -0.000 4.644 4.640 0.008 0.000 0.213 46 D C 1.726 178.052 176.300 0.045 0.000 0.985 46 D CA 0.778 54.831 54.000 0.089 0.000 0.879 46 D CB -0.391 40.445 40.800 0.059 0.000 0.919 46 D HN 0.695 nan 8.370 nan 0.000 0.526 47 T N -3.455 111.148 114.554 0.083 0.000 2.990 47 T HA 0.203 4.557 4.350 0.008 0.000 0.250 47 T C 0.508 175.271 174.700 0.104 0.000 1.041 47 T CA 0.017 62.154 62.100 0.061 0.000 1.010 47 T CB -0.004 68.895 68.868 0.051 0.000 1.003 47 T HN 0.509 nan 8.240 nan 0.000 0.499 48 E N -0.198 120.122 120.200 0.201 0.000 2.238 48 E HA 0.454 4.808 4.350 0.008 0.000 0.252 48 E C -1.486 175.301 176.600 0.312 0.000 1.317 48 E CA -1.362 55.194 56.400 0.261 0.000 0.921 48 E CB 0.907 30.676 29.700 0.116 0.000 1.626 48 E HN 0.089 nan 8.360 nan 0.000 0.488 49 R N 0.910 121.451 120.500 0.069 0.000 2.513 49 R HA 0.548 4.893 4.340 0.008 0.000 0.301 49 R C -1.424 174.728 176.300 -0.248 0.000 0.968 49 R CA -0.588 55.347 56.100 -0.274 0.000 0.872 49 R CB 1.118 31.094 30.300 -0.539 0.000 1.177 49 R HN 0.531 nan 8.270 nan 0.000 0.444 50 L N 5.569 126.620 121.223 -0.288 0.000 2.334 50 L HA 0.654 4.999 4.340 0.008 0.000 0.273 50 L C -0.380 176.362 176.870 -0.213 0.000 1.013 50 L CA -0.992 53.738 54.840 -0.184 0.000 0.816 50 L CB 2.008 44.010 42.059 -0.095 0.000 1.278 50 L HN 0.519 nan 8.230 nan 0.000 0.431 51 I N 0.730 121.218 120.570 -0.137 0.000 2.686 51 I HA 0.704 4.879 4.170 0.008 0.000 0.295 51 I C 0.563 176.653 176.117 -0.044 0.000 1.114 51 I CA -0.505 60.735 61.300 -0.101 0.000 1.038 51 I CB 1.973 39.901 38.000 -0.119 0.000 1.238 51 I HN 0.827 nan 8.210 nan 0.000 0.420 52 G N 4.306 113.108 108.800 0.003 0.000 2.498 52 G HA2 -0.239 3.726 3.960 0.008 0.000 0.245 52 G HA3 -0.239 3.726 3.960 0.008 0.000 0.245 52 G C 0.347 175.212 174.900 -0.057 0.000 1.204 52 G CA 0.349 45.444 45.100 -0.008 0.000 0.933 52 G HN 0.609 nan 8.290 nan 0.000 0.574 53 D N 0.539 120.897 120.400 -0.070 0.000 2.106 53 D HA -0.103 4.542 4.640 0.008 0.000 0.191 53 D C 2.882 179.128 176.300 -0.089 0.000 0.997 53 D CA 2.685 56.627 54.000 -0.096 0.000 0.834 53 D CB -0.837 39.920 40.800 -0.071 0.000 0.956 53 D HN 0.921 nan 8.370 nan 0.000 0.448 54 A N 1.362 124.147 122.820 -0.059 0.000 1.903 54 A HA -0.203 4.122 4.320 0.008 0.000 0.219 54 A C 2.387 179.947 177.584 -0.039 0.000 1.191 54 A CA 3.019 55.029 52.037 -0.045 0.000 0.638 54 A CB -0.904 18.073 19.000 -0.038 0.000 0.823 54 A HN 0.287 nan 8.150 nan 0.000 0.451 55 A N -0.526 122.274 122.820 -0.034 0.000 1.877 55 A HA -0.172 4.153 4.320 0.008 0.000 0.216 55 A C 2.087 179.674 177.584 0.005 0.000 1.186 55 A CA 2.452 54.499 52.037 0.017 0.000 0.620 55 A CB -0.513 18.532 19.000 0.074 0.000 0.822 55 A HN 0.509 nan 8.150 nan 0.000 0.443 56 K N 0.254 120.549 120.400 -0.175 0.000 2.001 56 K HA -0.241 4.084 4.320 0.008 0.000 0.214 56 K C 1.912 178.412 176.600 -0.167 0.000 1.050 56 K CA 2.131 58.179 56.287 -0.398 0.000 0.934 56 K CB -0.568 31.594 32.500 -0.564 0.000 0.718 56 K HN 0.522 nan 8.250 nan 0.000 0.443 57 N N 0.196 118.825 118.700 -0.119 0.000 2.064 57 N HA -0.291 4.453 4.740 0.008 0.000 0.200 57 N C 1.378 176.875 175.510 -0.021 0.000 1.028 57 N CA 2.358 55.370 53.050 -0.064 0.000 0.880 57 N CB -0.273 38.185 38.487 -0.048 0.000 1.062 57 N HN 0.448 nan 8.380 nan 0.000 0.454 58 Q N 0.112 119.913 119.800 0.003 0.000 2.466 58 Q HA 0.117 4.461 4.340 0.008 0.000 0.210 58 Q C 1.658 177.699 176.000 0.068 0.000 0.961 58 Q CA 0.310 56.133 55.803 0.034 0.000 0.953 58 Q CB -0.356 28.406 28.738 0.040 0.000 1.011 58 Q HN 0.301 nan 8.270 nan 0.000 0.516 59 V N 0.900 120.860 119.914 0.075 0.000 2.250 59 V HA -0.381 3.743 4.120 0.008 0.000 0.250 59 V C 2.199 178.367 176.094 0.123 0.000 1.060 59 V CA 2.506 64.888 62.300 0.138 0.000 1.030 59 V CB -1.041 30.868 31.823 0.144 0.000 0.643 59 V HN 0.597 nan 8.190 nan 0.000 0.445 60 A N -0.582 122.288 122.820 0.082 0.000 1.948 60 A HA -0.214 4.111 4.320 0.008 0.000 0.220 60 A C 2.030 179.661 177.584 0.078 0.000 1.177 60 A CA 2.407 54.489 52.037 0.074 0.000 0.636 60 A CB -0.704 18.325 19.000 0.049 0.000 0.815 60 A HN 0.581 nan 8.150 nan 0.000 0.449 61 L N -0.687 120.581 121.223 0.074 0.000 2.217 61 L HA 0.037 4.381 4.340 0.008 0.000 0.211 61 L C 1.196 178.121 176.870 0.092 0.000 1.107 61 L CA 1.251 56.135 54.840 0.073 0.000 0.783 61 L CB -0.354 41.742 42.059 0.062 0.000 0.919 61 L HN 0.483 nan 8.230 nan 0.000 0.442 62 N N -0.826 117.945 118.700 0.117 0.000 2.664 62 N HA 0.133 4.878 4.740 0.008 0.000 0.287 62 N C -2.059 173.562 175.510 0.184 0.000 1.869 62 N CA -0.957 52.178 53.050 0.142 0.000 0.832 62 N CB 0.908 39.483 38.487 0.146 0.000 1.293 62 N HN -0.036 nan 8.380 nan 0.000 0.498 63 P HA -0.135 nan 4.420 nan 0.000 0.222 63 P C 0.869 178.320 177.300 0.253 0.000 1.147 63 P CA 1.067 64.304 63.100 0.228 0.000 0.790 63 P CB 0.593 32.401 31.700 0.180 0.000 0.780 64 Q N -0.181 119.743 119.800 0.206 0.000 2.230 64 Q HA -0.001 4.344 4.340 0.008 0.000 0.202 64 Q C 1.087 177.234 176.000 0.245 0.000 0.963 64 Q CA 1.001 56.928 55.803 0.206 0.000 0.866 64 Q CB -0.416 28.413 28.738 0.152 0.000 0.931 64 Q HN 0.468 nan 8.270 nan 0.000 0.452 65 N N 0.145 118.992 118.700 0.246 0.000 2.291 65 N HA 0.071 4.815 4.740 0.008 0.000 0.244 65 N C -0.650 175.041 175.510 0.302 0.000 1.216 65 N CA 0.082 53.289 53.050 0.262 0.000 0.879 65 N CB 1.324 39.965 38.487 0.257 0.000 1.167 65 N HN -0.074 nan 8.380 nan 0.000 0.515 66 T N 1.487 116.231 114.554 0.317 0.000 3.029 66 T HA 0.288 4.642 4.350 0.008 0.000 0.346 66 T C 0.570 175.476 174.700 0.343 0.000 1.211 66 T CA -0.271 62.020 62.100 0.319 0.000 1.009 66 T CB 1.211 70.297 68.868 0.364 0.000 1.084 66 T HN -0.203 nan 8.240 nan 0.000 0.536 67 V N 5.191 125.141 119.914 0.059 0.000 2.881 67 V HA 0.688 4.812 4.120 0.008 0.000 0.303 67 V C -0.028 175.908 176.094 -0.262 0.000 1.070 67 V CA -0.276 61.776 62.300 -0.413 0.000 1.074 67 V CB 0.079 31.579 31.823 -0.540 0.000 1.012 67 V HN 0.839 nan 8.190 nan 0.000 0.482 68 F N -0.520 119.141 119.950 -0.480 0.000 2.926 68 F HA 0.581 5.113 4.527 0.008 0.000 0.321 68 F C -0.205 175.369 175.800 -0.376 0.000 1.168 68 F CA -1.251 56.432 58.000 -0.527 0.000 0.890 68 F CB 0.774 39.150 39.000 -1.041 0.000 1.357 68 F HN 0.415 nan 8.300 nan 0.000 0.468 69 D N -0.268 120.133 120.400 0.001 0.000 3.059 69 D HA -0.182 4.463 4.640 0.008 0.000 0.220 69 D C 1.260 177.448 176.300 -0.186 0.000 1.169 69 D CA 1.342 55.332 54.000 -0.016 0.000 0.902 69 D CB -1.040 39.785 40.800 0.041 0.000 1.116 69 D HN 1.003 nan 8.370 nan 0.000 0.417 70 A N -0.082 122.599 122.820 -0.232 0.000 2.178 70 A HA -0.195 4.130 4.320 0.008 0.000 0.218 70 A C 1.998 179.563 177.584 -0.032 0.000 1.157 70 A CA 1.819 53.737 52.037 -0.198 0.000 0.689 70 A CB -0.248 18.638 19.000 -0.189 0.000 0.787 70 A HN 0.349 nan 8.150 nan 0.000 0.465 71 K N -0.201 120.222 120.400 0.038 0.000 2.217 71 K HA -0.050 4.275 4.320 0.008 0.000 0.202 71 K C 1.996 178.732 176.600 0.227 0.000 1.051 71 K CA 0.846 57.220 56.287 0.145 0.000 0.952 71 K CB -0.119 32.458 32.500 0.129 0.000 0.736 71 K HN 0.457 nan 8.250 nan 0.000 0.453 72 R N 0.061 120.687 120.500 0.209 0.000 2.189 72 R HA -0.009 4.335 4.340 0.008 0.000 0.223 72 R C 1.882 178.330 176.300 0.246 0.000 1.092 72 R CA 0.796 57.068 56.100 0.287 0.000 0.989 72 R CB 0.056 30.607 30.300 0.418 0.000 0.876 72 R HN 0.239 nan 8.270 nan 0.000 0.457 73 L N -0.119 121.205 121.223 0.168 0.000 2.388 73 L HA 0.197 4.541 4.340 0.008 0.000 0.209 73 L C 1.129 178.039 176.870 0.066 0.000 1.061 73 L CA -0.317 54.603 54.840 0.134 0.000 0.834 73 L CB 0.142 42.269 42.059 0.113 0.000 1.029 73 L HN 0.097 nan 8.230 nan 0.000 0.473 74 I N 1.683 122.281 120.570 0.046 0.000 3.015 74 I HA -0.160 4.015 4.170 0.008 0.000 0.309 74 I C 1.343 177.401 176.117 -0.099 0.000 1.229 74 I CA 1.401 62.703 61.300 0.003 0.000 1.430 74 I CB 0.298 38.320 38.000 0.037 0.000 1.347 74 I HN 0.493 nan 8.210 nan 0.000 0.544 75 G N 5.799 114.554 108.800 -0.075 0.000 2.205 75 G HA2 -0.295 3.670 3.960 0.008 0.000 0.261 75 G HA3 -0.295 3.670 3.960 0.008 0.000 0.261 75 G C 0.445 175.293 174.900 -0.088 0.000 0.980 75 G CA 0.041 45.068 45.100 -0.122 0.000 0.632 75 G HN 0.624 nan 8.290 nan 0.000 0.533 76 R N 0.288 120.764 120.500 -0.041 0.000 2.536 76 R HA 0.534 4.878 4.340 0.008 0.000 0.279 76 R C 0.064 176.390 176.300 0.044 0.000 1.001 76 R CA -0.813 55.283 56.100 -0.006 0.000 1.027 76 R CB 0.731 31.038 30.300 0.012 0.000 1.096 76 R HN -0.042 nan 8.270 nan 0.000 0.502 77 K N 2.009 122.434 120.400 0.042 0.000 2.218 77 K HA 0.023 4.348 4.320 0.008 0.000 0.276 77 K C 0.798 177.464 176.600 0.109 0.000 1.022 77 K CA -0.051 56.285 56.287 0.083 0.000 0.946 77 K CB 0.433 32.968 32.500 0.059 0.000 1.000 77 K HN 0.503 nan 8.250 nan 0.000 0.468 78 F N 1.773 121.745 119.950 0.036 0.000 2.192 78 F HA -0.146 4.386 4.527 0.007 0.000 0.301 78 F C 1.636 177.451 175.800 0.024 0.000 1.079 78 F CA 2.089 60.111 58.000 0.037 0.000 1.303 78 F CB -0.070 38.949 39.000 0.032 0.000 1.024 78 F HN 0.699 nan 8.300 nan 0.000 0.494 79 G N -0.344 108.470 108.800 0.024 0.000 2.848 79 G HA2 -0.130 3.835 3.960 0.008 0.000 0.208 79 G HA3 -0.130 3.835 3.960 0.008 0.000 0.208 79 G C 0.211 175.051 174.900 -0.099 0.000 1.152 79 G CA 0.078 45.142 45.100 -0.060 0.000 0.789 79 G HN 0.309 nan 8.290 nan 0.000 0.531 80 D N 1.111 121.456 120.400 -0.092 0.000 2.458 80 D HA 0.032 4.677 4.640 0.008 0.000 0.243 80 D C -0.621 175.615 176.300 -0.108 0.000 1.146 80 D CA -1.572 52.387 54.000 -0.069 0.000 0.877 80 D CB 2.118 42.897 40.800 -0.035 0.000 1.176 80 D HN 0.054 nan 8.370 nan 0.000 0.461 81 P HA -0.202 nan 4.420 nan 0.000 0.214 81 P C 1.674 178.915 177.300 -0.098 0.000 1.163 81 P CA 0.708 63.755 63.100 -0.090 0.000 0.889 81 P CB 0.121 31.785 31.700 -0.059 0.000 0.790 82 V N 0.407 120.286 119.914 -0.057 0.000 2.380 82 V HA -0.204 3.920 4.120 0.008 0.000 0.251 82 V C 2.596 178.652 176.094 -0.064 0.000 1.063 82 V CA 1.899 64.177 62.300 -0.037 0.000 1.055 82 V CB -1.066 30.774 31.823 0.028 0.000 0.657 82 V HN -0.116 nan 8.190 nan 0.000 0.455 83 V N 0.282 120.159 119.914 -0.063 0.000 2.392 83 V HA -0.276 3.848 4.120 0.008 0.000 0.249 83 V C 2.658 178.641 176.094 -0.185 0.000 1.059 83 V CA 2.286 64.549 62.300 -0.062 0.000 1.051 83 V CB -0.851 30.910 31.823 -0.104 0.000 0.658 83 V HN 0.577 nan 8.190 nan 0.000 0.455 84 Q N -0.442 119.217 119.800 -0.236 0.000 2.079 84 Q HA -0.131 4.214 4.340 0.008 0.000 0.200 84 Q C 2.575 178.394 176.000 -0.302 0.000 0.974 84 Q CA 1.921 57.565 55.803 -0.265 0.000 0.840 84 Q CB -0.836 27.764 28.738 -0.230 0.000 0.898 84 Q HN 0.621 nan 8.270 nan 0.000 0.430 85 S N 1.091 116.622 115.700 -0.282 0.000 2.356 85 S HA -0.136 4.338 4.470 0.008 0.000 0.223 85 S C 1.108 175.331 174.600 -0.628 0.000 1.032 85 S CA 1.378 59.360 58.200 -0.363 0.000 1.005 85 S CB -0.052 63.018 63.200 -0.217 0.000 0.867 85 S HN 0.235 nan 8.310 nan 0.000 0.449 86 D N 0.501 120.581 120.400 -0.534 0.000 2.347 86 D HA 0.060 4.704 4.640 0.008 0.000 0.215 86 D C 1.516 177.088 176.300 -1.215 0.000 0.976 86 D CA 0.170 53.662 54.000 -0.845 0.000 0.884 86 D CB -0.361 40.045 40.800 -0.658 0.000 0.915 86 D HN 0.305 nan 8.370 nan 0.000 0.526 87 M N 1.198 120.374 119.600 -0.706 0.000 4.854 87 M HA -0.295 4.189 4.480 0.008 0.000 0.317 87 M C 1.796 177.879 176.300 -0.362 0.000 1.008 87 M CA 1.830 56.883 55.300 -0.412 0.000 1.043 87 M CB -0.300 32.141 32.600 -0.264 0.000 1.152 87 M HN -0.233 nan 8.290 nan 0.000 0.767 88 K N -0.991 119.238 120.400 -0.285 0.000 2.504 88 K HA -0.059 4.266 4.320 0.008 0.000 0.195 88 K C 1.522 178.055 176.600 -0.111 0.000 1.036 88 K CA 1.214 57.418 56.287 -0.138 0.000 0.984 88 K CB -0.494 31.963 32.500 -0.071 0.000 0.788 88 K HN 0.692 nan 8.250 nan 0.000 0.488 89 H N -1.216 117.604 119.070 -0.416 0.000 2.567 89 H HA -0.072 4.488 4.556 0.008 0.000 0.276 89 H C -0.389 174.725 175.328 -0.357 0.000 1.016 89 H CA -0.288 55.517 56.048 -0.405 0.000 1.186 89 H CB 0.235 29.693 29.762 -0.507 0.000 1.351 89 H HN 0.130 nan 8.280 nan 0.000 0.605 90 W N 1.083 122.275 121.300 -0.179 0.000 2.606 90 W HA 0.195 4.859 4.660 0.007 0.000 0.332 90 W C -1.785 174.442 176.519 -0.487 0.000 1.052 90 W CA -3.064 53.935 57.345 -0.577 0.000 1.223 90 W CB 0.749 29.357 29.460 -1.421 0.000 1.383 90 W HN -0.095 nan 8.180 nan 0.000 0.524 91 P HA -0.089 nan 4.420 nan 0.000 0.233 91 P C 0.141 177.466 177.300 0.042 0.000 1.167 91 P CA 0.859 63.959 63.100 -0.000 0.000 0.770 91 P CB 0.078 31.846 31.700 0.114 0.000 0.837 92 F N -0.772 119.263 119.950 0.142 0.000 2.408 92 F HA 0.588 5.119 4.527 0.007 0.000 0.325 92 F C 0.444 176.301 175.800 0.095 0.000 1.082 92 F CA -2.084 55.962 58.000 0.076 0.000 1.032 92 F CB -0.254 38.734 39.000 -0.021 0.000 1.259 92 F HN -0.315 nan 8.300 nan 0.000 0.503 93 Q N 0.618 120.649 119.800 0.386 0.000 2.299 93 Q HA 0.531 4.875 4.340 0.008 0.000 0.246 93 Q C -1.163 175.020 176.000 0.305 0.000 0.935 93 Q CA -0.834 55.132 55.803 0.272 0.000 0.887 93 Q CB 2.256 31.078 28.738 0.141 0.000 1.223 93 Q HN 0.696 nan 8.270 nan 0.000 0.439 94 V N 5.386 125.472 119.914 0.286 0.000 2.385 94 V HA 0.387 4.511 4.120 0.008 0.000 0.277 94 V C -0.538 175.701 176.094 0.243 0.000 1.012 94 V CA -0.412 62.058 62.300 0.284 0.000 0.832 94 V CB 0.570 32.663 31.823 0.450 0.000 1.028 94 V HN 0.691 nan 8.190 nan 0.000 0.436 95 I N 3.319 123.954 120.570 0.108 0.000 3.210 95 I HA 0.706 4.880 4.170 0.008 0.000 0.316 95 I C -0.104 175.899 176.117 -0.190 0.000 1.067 95 I CA -0.703 60.590 61.300 -0.012 0.000 1.047 95 I CB 1.637 39.580 38.000 -0.097 0.000 1.352 95 I HN 0.594 nan 8.210 nan 0.000 0.565 96 N N 0.600 118.955 118.700 -0.576 0.000 2.459 96 N HA 0.415 5.160 4.740 0.008 0.000 0.288 96 N C -1.609 173.646 175.510 -0.426 0.000 1.186 96 N CA -0.343 52.163 53.050 -0.906 0.000 0.917 96 N CB 1.467 38.895 38.487 -1.765 0.000 1.219 96 N HN 0.782 nan 8.380 nan 0.000 0.525 97 D N 1.060 121.288 120.400 -0.286 0.000 2.491 97 D HA 0.239 4.883 4.640 0.008 0.000 0.232 97 D C -0.076 176.197 176.300 -0.044 0.000 1.334 97 D CA 0.404 54.317 54.000 -0.145 0.000 0.909 97 D CB -0.366 40.352 40.800 -0.136 0.000 1.513 97 D HN 0.841 nan 8.370 nan 0.000 0.514 98 G N 3.669 112.437 108.800 -0.053 0.000 2.221 98 G HA2 -0.290 3.674 3.960 0.008 0.000 0.265 98 G HA3 -0.290 3.674 3.960 0.008 0.000 0.265 98 G C 0.683 175.599 174.900 0.028 0.000 1.041 98 G CA 1.025 46.123 45.100 -0.003 0.000 0.807 98 G HN 0.898 nan 8.290 nan 0.000 0.502 99 D N -2.074 118.337 120.400 0.019 0.000 3.070 99 D HA -0.156 4.488 4.640 0.008 0.000 0.210 99 D C 0.492 176.897 176.300 0.176 0.000 1.103 99 D CA 2.008 56.082 54.000 0.124 0.000 0.980 99 D CB -0.888 39.982 40.800 0.117 0.000 1.100 99 D HN 0.792 nan 8.370 nan 0.000 0.423 100 K N 0.672 121.152 120.400 0.133 0.000 2.316 100 K HA 0.471 4.796 4.320 0.008 0.000 0.267 100 K C -2.550 174.153 176.600 0.173 0.000 1.025 100 K CA -1.843 54.565 56.287 0.203 0.000 0.896 100 K CB 1.790 34.472 32.500 0.303 0.000 1.124 100 K HN 0.039 nan 8.250 nan 0.000 0.451 101 P HA 0.052 nan 4.420 nan 0.000 0.271 101 P C -0.993 176.337 177.300 0.049 0.000 1.233 101 P CA -0.169 63.066 63.100 0.225 0.000 0.789 101 P CB 0.634 32.515 31.700 0.301 0.000 0.951 102 K N -0.035 120.350 120.400 -0.025 0.000 2.546 102 K HA 0.416 4.740 4.320 0.008 0.000 0.264 102 K C -1.572 174.976 176.600 -0.087 0.000 0.937 102 K CA -0.927 55.264 56.287 -0.160 0.000 0.833 102 K CB 2.098 34.377 32.500 -0.368 0.000 1.378 102 K HN 0.012 nan 8.250 nan 0.000 0.432 103 V N 2.267 122.109 119.914 -0.121 0.000 2.364 103 V HA 0.183 4.308 4.120 0.008 0.000 0.272 103 V C -0.025 175.995 176.094 -0.123 0.000 1.036 103 V CA -0.553 61.661 62.300 -0.143 0.000 0.880 103 V CB 1.017 32.632 31.823 -0.347 0.000 0.991 103 V HN 0.670 nan 8.190 nan 0.000 0.460 104 Q N 4.424 124.187 119.800 -0.061 0.000 2.322 104 Q HA 0.605 4.950 4.340 0.008 0.000 0.256 104 Q C -0.721 175.257 176.000 -0.037 0.000 0.960 104 Q CA -0.356 55.404 55.803 -0.071 0.000 0.934 104 Q CB 1.550 30.263 28.738 -0.041 0.000 1.200 104 Q HN 0.820 nan 8.270 nan 0.000 0.435 105 V N 0.619 120.479 119.914 -0.090 0.000 3.102 105 V HA 0.738 4.863 4.120 0.008 0.000 0.312 105 V C -0.617 175.464 176.094 -0.021 0.000 1.135 105 V CA -0.857 61.416 62.300 -0.043 0.000 1.022 105 V CB 2.106 33.858 31.823 -0.119 0.000 1.056 105 V HN 0.750 nan 8.190 nan 0.000 0.436 106 S N 2.110 117.849 115.700 0.066 0.000 2.434 106 S HA 0.537 5.012 4.470 0.008 0.000 0.318 106 S C -0.921 173.802 174.600 0.205 0.000 1.062 106 S CA -0.369 57.887 58.200 0.094 0.000 1.116 106 S CB 0.178 63.430 63.200 0.085 0.000 0.977 106 S HN 1.220 nan 8.310 nan 0.000 0.480 107 Y N 3.490 123.818 120.300 0.047 0.000 2.369 107 Y HA 0.389 4.943 4.550 0.007 0.000 0.337 107 Y C 0.050 176.021 175.900 0.118 0.000 0.961 107 Y CA -1.271 56.920 58.100 0.152 0.000 1.186 107 Y CB 0.277 38.866 38.460 0.215 0.000 1.139 107 Y HN 0.858 nan 8.280 nan 0.000 0.494 108 K N 5.391 125.718 120.400 -0.121 0.000 4.361 108 K HA -0.217 4.107 4.320 0.008 0.000 0.294 108 K C 0.977 177.505 176.600 -0.120 0.000 0.970 108 K CA 0.703 56.848 56.287 -0.237 0.000 0.913 108 K CB -1.407 30.756 32.500 -0.561 0.000 1.583 108 K HN 1.271 nan 8.250 nan 0.000 0.438 109 G N 0.880 109.660 108.800 -0.034 0.000 5.266 109 G HA2 -0.478 3.487 3.960 0.008 0.000 0.262 109 G HA3 -0.478 3.487 3.960 0.008 0.000 0.262 109 G C 0.461 175.353 174.900 -0.013 0.000 1.359 109 G CA 1.009 46.098 45.100 -0.019 0.000 0.955 109 G HN 0.787 nan 8.290 nan 0.000 0.754 110 E N 0.422 120.602 120.200 -0.033 0.000 3.056 110 E HA 0.513 4.867 4.350 0.008 0.000 0.275 110 E C -0.303 176.290 176.600 -0.012 0.000 1.468 110 E CA 0.360 56.744 56.400 -0.027 0.000 1.219 110 E CB 0.143 29.819 29.700 -0.041 0.000 1.119 110 E HN 0.312 nan 8.360 nan 0.000 0.710 111 T N -0.049 114.488 114.554 -0.027 0.000 2.885 111 T HA 0.522 4.876 4.350 0.008 0.000 0.285 111 T C -0.735 173.916 174.700 -0.083 0.000 1.019 111 T CA -0.754 61.324 62.100 -0.038 0.000 1.010 111 T CB 1.532 70.371 68.868 -0.047 0.000 1.022 111 T HN 0.251 nan 8.240 nan 0.000 0.466 112 K N 0.863 121.189 120.400 -0.123 0.000 2.443 112 K HA 0.883 5.207 4.320 0.008 0.000 0.251 112 K C -1.417 174.935 176.600 -0.412 0.000 0.972 112 K CA -0.667 55.445 56.287 -0.292 0.000 0.833 112 K CB 2.246 34.611 32.500 -0.225 0.000 1.317 112 K HN 0.732 nan 8.250 nan 0.000 0.441 113 A N 1.903 124.313 122.820 -0.683 0.000 2.427 113 A HA 0.791 5.115 4.320 0.008 0.000 0.298 113 A C -1.686 175.419 177.584 -0.798 0.000 1.036 113 A CA -0.587 51.121 52.037 -0.549 0.000 0.701 113 A CB 0.407 19.176 19.000 -0.385 0.000 1.250 113 A HN 0.435 nan 8.150 nan 0.000 0.412 114 F N 0.468 120.242 119.950 -0.293 0.000 2.577 114 F HA 0.647 5.178 4.527 0.008 0.000 0.318 114 F C -0.197 175.466 175.800 -0.228 0.000 1.065 114 F CA -0.697 57.178 58.000 -0.208 0.000 0.929 114 F CB 1.295 40.227 39.000 -0.113 0.000 1.237 114 F HN 0.573 nan 8.300 nan 0.000 0.468 115 Y N 1.555 121.923 120.300 0.113 0.000 2.281 115 Y HA 0.224 4.778 4.550 0.008 0.000 0.337 115 Y C -1.421 174.497 175.900 0.030 0.000 1.304 115 Y CA -1.376 56.751 58.100 0.046 0.000 1.465 115 Y CB -0.095 38.383 38.460 0.030 0.000 1.350 115 Y HN 0.356 nan 8.280 nan 0.000 0.575 116 P HA -0.192 nan 4.420 nan 0.000 0.215 116 P C 1.194 178.526 177.300 0.053 0.000 1.157 116 P CA 2.033 65.166 63.100 0.055 0.000 0.868 116 P CB 0.153 31.881 31.700 0.046 0.000 0.788 117 E N 0.459 120.705 120.200 0.077 0.000 2.265 117 E HA -0.215 4.140 4.350 0.008 0.000 0.196 117 E C 1.496 178.125 176.600 0.049 0.000 0.996 117 E CA 1.251 57.678 56.400 0.044 0.000 0.832 117 E CB -0.895 28.816 29.700 0.018 0.000 0.756 117 E HN 0.402 nan 8.360 nan 0.000 0.491 118 E N 0.692 120.954 120.200 0.102 0.000 2.072 118 E HA -0.018 4.337 4.350 0.008 0.000 0.190 118 E C 2.325 178.926 176.600 0.001 0.000 0.982 118 E CA 0.741 57.203 56.400 0.103 0.000 0.803 118 E CB -0.070 29.785 29.700 0.259 0.000 0.755 118 E HN 0.324 nan 8.360 nan 0.000 0.453 119 I N 0.909 121.462 120.570 -0.028 0.000 2.439 119 I HA -0.183 3.992 4.170 0.008 0.000 0.251 119 I C 2.216 178.282 176.117 -0.086 0.000 1.139 119 I CA 0.630 61.865 61.300 -0.108 0.000 1.438 119 I CB 0.021 37.941 38.000 -0.133 0.000 1.085 119 I HN -0.037 nan 8.210 nan 0.000 0.427 120 S N 0.273 115.946 115.700 -0.046 0.000 2.428 120 S HA -0.118 4.357 4.470 0.008 0.000 0.230 120 S C 2.167 176.749 174.600 -0.030 0.000 1.014 120 S CA 1.350 59.531 58.200 -0.032 0.000 0.957 120 S CB -0.151 63.045 63.200 -0.007 0.000 0.784 120 S HN 0.599 nan 8.310 nan 0.000 0.499 121 S N 1.662 117.348 115.700 -0.024 0.000 2.402 121 S HA -0.018 4.456 4.470 0.008 0.000 0.229 121 S C 1.830 176.406 174.600 -0.040 0.000 1.021 121 S CA 0.813 59.000 58.200 -0.021 0.000 0.974 121 S CB -0.453 62.745 63.200 -0.004 0.000 0.800 121 S HN 0.378 nan 8.310 nan 0.000 0.484 122 M N 1.087 120.646 119.600 -0.069 0.000 2.077 122 M HA -0.034 4.451 4.480 0.008 0.000 0.261 122 M C 2.322 178.573 176.300 -0.081 0.000 1.070 122 M CA 1.458 56.698 55.300 -0.100 0.000 1.125 122 M CB -0.685 31.811 32.600 -0.174 0.000 1.339 122 M HN 0.219 nan 8.290 nan 0.000 0.409 123 V N 0.930 120.802 119.914 -0.070 0.000 2.282 123 V HA -0.291 3.834 4.120 0.008 0.000 0.249 123 V C 2.306 178.379 176.094 -0.035 0.000 1.057 123 V CA 1.847 64.120 62.300 -0.045 0.000 1.032 123 V CB -0.823 30.983 31.823 -0.029 0.000 0.645 123 V HN 0.476 nan 8.190 nan 0.000 0.447 124 L N -0.324 120.880 121.223 -0.032 0.000 2.083 124 L HA -0.185 4.160 4.340 0.008 0.000 0.209 124 L C 2.607 179.462 176.870 -0.024 0.000 1.083 124 L CA 1.903 56.727 54.840 -0.026 0.000 0.752 124 L CB -1.040 41.007 42.059 -0.021 0.000 0.899 124 L HN 0.380 nan 8.230 nan 0.000 0.433 125 T N -0.923 113.613 114.554 -0.029 0.000 2.788 125 T HA -0.168 4.186 4.350 0.008 0.000 0.268 125 T C 2.039 176.723 174.700 -0.026 0.000 1.044 125 T CA 0.954 63.039 62.100 -0.026 0.000 1.139 125 T CB -0.068 68.782 68.868 -0.031 0.000 0.867 125 T HN 0.092 nan 8.240 nan 0.000 0.454 126 K N 0.918 121.297 120.400 -0.034 0.000 2.026 126 K HA 0.016 4.341 4.320 0.008 0.000 0.208 126 K C 2.230 178.816 176.600 -0.024 0.000 1.048 126 K CA 1.143 57.411 56.287 -0.031 0.000 0.929 126 K CB -0.355 32.124 32.500 -0.036 0.000 0.713 126 K HN 0.289 nan 8.250 nan 0.000 0.439 127 M N 0.813 120.400 119.600 -0.023 0.000 2.175 127 M HA -0.126 4.359 4.480 0.008 0.000 0.264 127 M C 2.093 178.382 176.300 -0.019 0.000 1.063 127 M CA 1.351 56.637 55.300 -0.022 0.000 1.119 127 M CB -0.926 31.660 32.600 -0.024 0.000 1.377 127 M HN 0.101 nan 8.290 nan 0.000 0.415 128 K N 0.913 121.304 120.400 -0.015 0.000 2.032 128 K HA -0.180 4.144 4.320 0.008 0.000 0.209 128 K C 1.742 178.339 176.600 -0.005 0.000 1.048 128 K CA 1.632 57.915 56.287 -0.007 0.000 0.927 128 K CB 0.046 32.543 32.500 -0.004 0.000 0.712 128 K HN 0.424 nan 8.250 nan 0.000 0.441 129 E N 0.418 120.613 120.200 -0.008 0.000 2.152 129 E HA -0.136 4.219 4.350 0.008 0.000 0.192 129 E C 2.131 178.728 176.600 -0.006 0.000 0.983 129 E CA 0.931 57.327 56.400 -0.006 0.000 0.818 129 E CB -0.063 29.631 29.700 -0.009 0.000 0.758 129 E HN 0.353 nan 8.360 nan 0.000 0.467 130 I N 1.450 122.014 120.570 -0.010 0.000 2.163 130 I HA -0.309 3.866 4.170 0.008 0.000 0.243 130 I C 2.585 178.706 176.117 0.006 0.000 1.085 130 I CA 1.158 62.453 61.300 -0.008 0.000 1.347 130 I CB -0.290 37.696 38.000 -0.025 0.000 1.044 130 I HN 0.094 nan 8.210 nan 0.000 0.408 131 A N 0.257 123.076 122.820 -0.003 0.000 1.877 131 A HA -0.229 4.096 4.320 0.008 0.000 0.216 131 A C 2.186 179.768 177.584 -0.003 0.000 1.186 131 A CA 1.702 53.746 52.037 0.012 0.000 0.620 131 A CB -0.620 18.379 19.000 -0.002 0.000 0.822 131 A HN 0.446 nan 8.150 nan 0.000 0.443 132 E N -0.254 119.931 120.200 -0.026 0.000 2.110 132 E HA -0.110 4.245 4.350 0.008 0.000 0.193 132 E C 2.287 178.839 176.600 -0.079 0.000 0.988 132 E CA 0.864 57.223 56.400 -0.069 0.000 0.804 132 E CB -0.288 29.400 29.700 -0.020 0.000 0.745 132 E HN 0.627 nan 8.360 nan 0.000 0.458 133 A N 0.775 123.584 122.820 -0.018 0.000 1.902 133 A HA -0.223 4.102 4.320 0.008 0.000 0.217 133 A C 2.037 179.631 177.584 0.016 0.000 1.181 133 A CA 1.498 53.536 52.037 0.001 0.000 0.623 133 A CB -0.675 18.339 19.000 0.023 0.000 0.818 133 A HN 0.445 nan 8.150 nan 0.000 0.443 134 Y N 0.049 120.291 120.300 -0.096 0.000 2.337 134 Y HA 0.084 4.639 4.550 0.008 0.000 0.293 134 Y C 1.778 177.585 175.900 -0.154 0.000 1.123 134 Y CA 1.301 59.348 58.100 -0.087 0.000 1.201 134 Y CB -0.094 38.320 38.460 -0.076 0.000 1.011 134 Y HN 0.174 nan 8.280 nan 0.000 0.545 135 L N -0.431 120.584 121.223 -0.347 0.000 2.240 135 L HA 0.132 4.477 4.340 0.008 0.000 0.211 135 L C 1.647 178.005 176.870 -0.853 0.000 1.106 135 L CA 0.921 55.309 54.840 -0.755 0.000 0.793 135 L CB -0.680 40.802 42.059 -0.963 0.000 0.927 135 L HN 0.459 nan 8.230 nan 0.000 0.446 136 G N -0.168 108.327 108.800 -0.507 0.000 2.171 136 G HA2 -0.281 3.684 3.960 0.008 0.000 0.238 136 G HA3 -0.281 3.684 3.960 0.008 0.000 0.238 136 G C -0.264 174.576 174.900 -0.100 0.000 1.039 136 G CA 0.183 45.147 45.100 -0.227 0.000 0.759 136 G HN 0.459 nan 8.290 nan 0.000 0.501 137 Y N -4.900 115.392 120.300 -0.013 0.000 2.765 137 Y HA 0.632 5.187 4.550 0.008 0.000 0.350 137 Y C -3.098 172.799 175.900 -0.006 0.000 1.196 137 Y CA -2.675 55.419 58.100 -0.010 0.000 1.119 137 Y CB -0.230 38.218 38.460 -0.021 0.000 1.368 137 Y HN 0.097 nan 8.280 nan 0.000 0.463 138 P HA 0.387 nan 4.420 nan 0.000 0.271 138 P C -1.065 176.351 177.300 0.194 0.000 1.218 138 P CA -0.209 62.983 63.100 0.152 0.000 0.780 138 P CB 1.129 32.886 31.700 0.096 0.000 0.901 139 V N 2.176 122.160 119.914 0.116 0.000 2.588 139 V HA 0.391 4.516 4.120 0.008 0.000 0.304 139 V C 0.842 176.969 176.094 0.055 0.000 1.042 139 V CA -0.084 62.278 62.300 0.102 0.000 0.877 139 V CB 1.653 33.524 31.823 0.080 0.000 0.996 139 V HN 0.783 nan 8.190 nan 0.000 0.425 140 T N -0.446 114.134 114.554 0.043 0.000 3.048 140 T HA 0.193 4.548 4.350 0.008 0.000 0.254 140 T C 0.519 175.228 174.700 0.016 0.000 0.942 140 T CA -0.181 61.934 62.100 0.025 0.000 0.931 140 T CB 0.179 69.058 68.868 0.019 0.000 1.220 140 T HN 0.422 nan 8.240 nan 0.000 0.503 141 N N 2.525 121.236 118.700 0.018 0.000 2.488 141 N HA 0.703 5.447 4.740 0.008 0.000 0.274 141 N C -0.596 174.919 175.510 0.008 0.000 1.111 141 N CA 0.107 53.163 53.050 0.010 0.000 0.974 141 N CB 1.566 40.058 38.487 0.008 0.000 1.089 141 N HN 0.724 nan 8.380 nan 0.000 0.465 142 A N 1.179 123.998 122.820 -0.002 0.000 2.610 142 A HA 0.643 4.967 4.320 0.008 0.000 0.291 142 A C -1.366 176.207 177.584 -0.018 0.000 1.086 142 A CA -0.577 51.455 52.037 -0.008 0.000 0.677 142 A CB 1.274 20.269 19.000 -0.009 0.000 1.278 142 A HN 0.323 nan 8.150 nan 0.000 0.414 143 V N 1.366 121.264 119.914 -0.026 0.000 2.531 143 V HA 0.518 4.642 4.120 0.008 0.000 0.301 143 V C -0.783 175.286 176.094 -0.042 0.000 1.034 143 V CA -0.211 62.067 62.300 -0.037 0.000 0.865 143 V CB 1.429 33.224 31.823 -0.048 0.000 0.995 143 V HN 0.675 nan 8.190 nan 0.000 0.424 144 I N 4.143 124.687 120.570 -0.043 0.000 2.474 144 I HA 0.517 4.691 4.170 0.008 0.000 0.294 144 I C 0.399 176.478 176.117 -0.063 0.000 1.005 144 I CA -0.444 60.827 61.300 -0.048 0.000 1.113 144 I CB 2.471 40.451 38.000 -0.033 0.000 1.289 144 I HN 0.680 nan 8.210 nan 0.000 0.436 145 T N 3.207 117.711 114.554 -0.084 0.000 2.907 145 T HA 0.777 5.131 4.350 0.008 0.000 0.284 145 T C -0.314 174.290 174.700 -0.159 0.000 1.004 145 T CA -0.624 61.407 62.100 -0.115 0.000 1.063 145 T CB 1.729 70.525 68.868 -0.119 0.000 0.992 145 T HN 0.486 nan 8.240 nan 0.000 0.483 146 V N -1.593 118.191 119.914 -0.216 0.000 3.114 146 V HA 0.760 4.885 4.120 0.008 0.000 0.308 146 V C -3.228 172.542 176.094 -0.540 0.000 1.168 146 V CA -3.275 58.782 62.300 -0.405 0.000 1.015 146 V CB 1.454 33.146 31.823 -0.219 0.000 1.050 146 V HN 0.677 nan 8.190 nan 0.000 0.433 147 P HA 0.282 nan 4.420 nan 0.000 0.269 147 P C 0.653 177.564 177.300 -0.649 0.000 1.215 147 P CA 0.542 63.114 63.100 -0.880 0.000 0.780 147 P CB 0.950 31.747 31.700 -1.504 0.000 0.898 148 A N 2.678 125.269 122.820 -0.382 0.000 2.067 148 A HA -0.185 4.139 4.320 0.008 0.000 0.219 148 A C 1.446 178.991 177.584 -0.065 0.000 1.158 148 A CA 1.423 53.367 52.037 -0.155 0.000 0.661 148 A CB -1.515 17.459 19.000 -0.042 0.000 0.801 148 A HN 0.745 nan 8.150 nan 0.000 0.452 149 Y N -3.710 116.613 120.300 0.039 0.000 2.490 149 Y HA 0.452 5.006 4.550 0.007 0.000 0.281 149 Y C 0.556 176.584 175.900 0.214 0.000 1.174 149 Y CA -1.614 56.543 58.100 0.094 0.000 1.295 149 Y CB -1.060 37.441 38.460 0.067 0.000 1.062 149 Y HN 0.150 nan 8.280 nan 0.000 0.522 150 F N 3.738 123.541 119.950 -0.246 0.000 2.553 150 F HA -0.004 4.527 4.527 0.008 0.000 0.356 150 F C 0.746 176.539 175.800 -0.012 0.000 1.142 150 F CA -0.613 57.322 58.000 -0.107 0.000 1.322 150 F CB 0.468 39.359 39.000 -0.182 0.000 1.126 150 F HN 0.267 nan 8.300 nan 0.000 0.599 151 N N 0.897 119.627 118.700 0.049 0.000 2.483 151 N HA 0.128 4.873 4.740 0.008 0.000 0.285 151 N C 0.124 175.620 175.510 -0.023 0.000 1.210 151 N CA -0.686 52.375 53.050 0.018 0.000 0.931 151 N CB 0.500 38.988 38.487 0.001 0.000 1.220 151 N HN 0.379 nan 8.380 nan 0.000 0.542 152 D N -0.325 120.071 120.400 -0.007 0.000 2.157 152 D HA -0.244 4.401 4.640 0.008 0.000 0.191 152 D C 1.434 177.710 176.300 -0.039 0.000 1.004 152 D CA 1.784 55.776 54.000 -0.013 0.000 0.854 152 D CB -0.481 40.315 40.800 -0.007 0.000 0.936 152 D HN 0.606 nan 8.370 nan 0.000 0.446 153 S N -0.388 115.276 115.700 -0.059 0.000 2.383 153 S HA -0.161 4.313 4.470 0.008 0.000 0.227 153 S C 1.841 176.365 174.600 -0.126 0.000 1.026 153 S CA 1.142 59.297 58.200 -0.076 0.000 0.981 153 S CB -0.031 63.128 63.200 -0.068 0.000 0.818 153 S HN 0.274 nan 8.310 nan 0.000 0.472 154 Q N 0.057 119.725 119.800 -0.219 0.000 2.119 154 Q HA -0.017 4.328 4.340 0.008 0.000 0.201 154 Q C 2.485 178.350 176.000 -0.225 0.000 0.972 154 Q CA 1.163 56.708 55.803 -0.431 0.000 0.847 154 Q CB -0.115 28.015 28.738 -1.012 0.000 0.903 154 Q HN 0.525 nan 8.270 nan 0.000 0.433 155 R N 0.286 120.745 120.500 -0.069 0.000 2.075 155 R HA -0.153 4.191 4.340 0.008 0.000 0.232 155 R C 2.284 178.592 176.300 0.014 0.000 1.126 155 R CA 1.313 57.445 56.100 0.054 0.000 0.963 155 R CB -0.182 30.154 30.300 0.060 0.000 0.858 155 R HN 0.131 nan 8.270 nan 0.000 0.435 156 Q N 1.058 120.847 119.800 -0.018 0.000 2.124 156 Q HA -0.080 4.265 4.340 0.008 0.000 0.202 156 Q C 1.944 177.929 176.000 -0.025 0.000 0.977 156 Q CA 1.954 57.744 55.803 -0.021 0.000 0.850 156 Q CB -0.197 28.523 28.738 -0.030 0.000 0.901 156 Q HN 0.344 nan 8.270 nan 0.000 0.429 157 A N -0.844 121.952 122.820 -0.039 0.000 1.930 157 A HA -0.146 4.178 4.320 0.008 0.000 0.217 157 A C 2.251 179.831 177.584 -0.007 0.000 1.175 157 A CA 1.827 53.843 52.037 -0.035 0.000 0.627 157 A CB -0.894 18.075 19.000 -0.052 0.000 0.815 157 A HN 0.485 nan 8.150 nan 0.000 0.443 158 T N -0.419 114.145 114.554 0.018 0.000 2.777 158 T HA -0.122 4.233 4.350 0.008 0.000 0.266 158 T C 1.977 176.690 174.700 0.020 0.000 1.040 158 T CA 1.628 63.756 62.100 0.048 0.000 1.141 158 T CB -0.133 68.798 68.868 0.106 0.000 0.868 158 T HN 0.621 nan 8.240 nan 0.000 0.444 159 K N 0.847 121.253 120.400 0.011 0.000 2.025 159 K HA -0.155 4.170 4.320 0.008 0.000 0.207 159 K C 1.813 178.410 176.600 -0.006 0.000 1.049 159 K CA 1.598 57.886 56.287 0.000 0.000 0.933 159 K CB -0.127 32.370 32.500 -0.004 0.000 0.714 159 K HN 0.105 nan 8.250 nan 0.000 0.438 160 D N 0.628 121.021 120.400 -0.012 0.000 2.158 160 D HA -0.179 4.466 4.640 0.008 0.000 0.197 160 D C 1.742 178.035 176.300 -0.010 0.000 0.995 160 D CA 1.420 55.409 54.000 -0.018 0.000 0.846 160 D CB -0.249 40.531 40.800 -0.033 0.000 0.941 160 D HN 0.395 nan 8.370 nan 0.000 0.456 161 A N 0.490 123.308 122.820 -0.004 0.000 1.972 161 A HA -0.027 4.297 4.320 0.008 0.000 0.219 161 A C 2.359 179.942 177.584 -0.002 0.000 1.169 161 A CA 2.039 54.077 52.037 0.001 0.000 0.635 161 A CB -0.877 18.127 19.000 0.007 0.000 0.810 161 A HN 0.323 nan 8.150 nan 0.000 0.446 162 G N -0.948 107.850 108.800 -0.003 0.000 2.408 162 G HA2 0.020 3.984 3.960 0.008 0.000 0.215 162 G HA3 0.020 3.984 3.960 0.008 0.000 0.215 162 G C 1.446 176.344 174.900 -0.004 0.000 1.156 162 G CA 1.003 46.100 45.100 -0.005 0.000 0.793 162 G HN 0.288 nan 8.290 nan 0.000 0.535 163 V N 1.385 121.297 119.914 -0.004 0.000 2.427 163 V HA -0.111 4.013 4.120 0.008 0.000 0.248 163 V C 2.720 178.815 176.094 0.000 0.000 1.051 163 V CA 1.274 63.572 62.300 -0.003 0.000 1.048 163 V CB -0.337 31.482 31.823 -0.006 0.000 0.666 163 V HN 0.388 nan 8.190 nan 0.000 0.456 164 I N 0.607 121.178 120.570 0.002 0.000 2.567 164 I HA -0.167 4.007 4.170 0.008 0.000 0.257 164 I C 2.202 178.325 176.117 0.009 0.000 1.184 164 I CA 1.304 62.609 61.300 0.009 0.000 1.451 164 I CB -0.368 37.641 38.000 0.014 0.000 1.089 164 I HN 0.289 nan 8.210 nan 0.000 0.441 165 A N 0.200 123.022 122.820 0.003 0.000 2.275 165 A HA 0.421 4.745 4.320 0.008 0.000 0.212 165 A C 1.754 179.340 177.584 0.003 0.000 1.201 165 A CA 0.587 52.624 52.037 -0.000 0.000 0.843 165 A CB -0.341 18.655 19.000 -0.007 0.000 0.873 165 A HN 0.515 nan 8.150 nan 0.000 0.492 166 G N -1.054 107.748 108.800 0.005 0.000 2.143 166 G HA2 -0.201 3.763 3.960 0.008 0.000 0.249 166 G HA3 -0.201 3.763 3.960 0.008 0.000 0.249 166 G C 0.022 174.925 174.900 0.006 0.000 0.981 166 G CA 0.297 45.401 45.100 0.007 0.000 0.665 166 G HN 0.428 nan 8.290 nan 0.000 0.528 167 L N 0.408 121.632 121.223 0.003 0.000 2.334 167 L HA 0.457 4.801 4.340 0.008 0.000 0.277 167 L C 0.468 177.339 176.870 0.000 0.000 1.075 167 L CA -0.961 53.880 54.840 0.002 0.000 0.804 167 L CB 1.383 43.441 42.059 -0.002 0.000 1.174 167 L HN 0.194 nan 8.230 nan 0.000 0.438 168 N N 2.290 120.990 118.700 0.001 0.000 2.558 168 N HA 0.185 4.929 4.740 0.008 0.000 0.233 168 N C -0.917 174.590 175.510 -0.005 0.000 1.038 168 N CA -0.470 52.579 53.050 -0.002 0.000 0.934 168 N CB 0.916 39.403 38.487 -0.001 0.000 1.175 168 N HN 0.273 nan 8.380 nan 0.000 0.512 169 V N 5.757 125.667 119.914 -0.007 0.000 2.403 169 V HA 0.007 4.131 4.120 0.008 0.000 0.265 169 V C 1.765 177.851 176.094 -0.013 0.000 1.034 169 V CA -0.081 62.212 62.300 -0.011 0.000 1.036 169 V CB -0.150 31.667 31.823 -0.011 0.000 1.032 169 V HN 0.690 nan 8.190 nan 0.000 0.478 170 L N 3.521 124.734 121.223 -0.016 0.000 2.093 170 L HA 0.096 4.441 4.340 0.008 0.000 0.208 170 L C 1.273 178.129 176.870 -0.023 0.000 1.085 170 L CA 1.275 56.103 54.840 -0.019 0.000 0.755 170 L CB -0.189 41.858 42.059 -0.022 0.000 0.904 170 L HN 0.654 nan 8.230 nan 0.000 0.435 171 R N -0.607 119.877 120.500 -0.028 0.000 2.739 171 R HA 0.348 4.692 4.340 0.008 0.000 0.266 171 R C -1.943 174.336 176.300 -0.036 0.000 1.044 171 R CA -0.662 55.418 56.100 -0.032 0.000 0.885 171 R CB 1.611 31.886 30.300 -0.042 0.000 1.260 171 R HN -0.193 nan 8.270 nan 0.000 0.477 172 I N 5.981 126.532 120.570 -0.032 0.000 2.330 172 I HA 0.381 4.555 4.170 0.008 0.000 0.289 172 I C 0.383 176.471 176.117 -0.049 0.000 1.001 172 I CA -0.541 60.740 61.300 -0.032 0.000 1.193 172 I CB 0.898 38.893 38.000 -0.008 0.000 1.345 172 I HN 0.552 nan 8.210 nan 0.000 0.461 173 I N 3.644 124.169 120.570 -0.074 0.000 2.957 173 I HA 0.609 4.783 4.170 0.008 0.000 0.310 173 I C -0.106 175.942 176.117 -0.113 0.000 1.063 173 I CA -0.988 60.251 61.300 -0.101 0.000 1.033 173 I CB 1.831 39.747 38.000 -0.140 0.000 1.230 173 I HN 0.248 nan 8.210 nan 0.000 0.447 174 N N 2.592 121.220 118.700 -0.120 0.000 2.518 174 N HA 0.082 4.827 4.740 0.008 0.000 0.266 174 N C 0.525 175.959 175.510 -0.127 0.000 1.196 174 N CA -0.031 52.942 53.050 -0.127 0.000 0.947 174 N CB 1.226 39.659 38.487 -0.090 0.000 1.098 174 N HN 0.704 nan 8.380 nan 0.000 0.450 175 E N 1.901 122.014 120.200 -0.145 0.000 2.058 175 E HA -0.163 4.191 4.350 0.008 0.000 0.194 175 E C -0.804 175.768 176.600 -0.047 0.000 0.997 175 E CA 1.191 57.528 56.400 -0.106 0.000 0.801 175 E CB -0.537 29.083 29.700 -0.134 0.000 0.746 175 E HN 0.588 nan 8.360 nan 0.000 0.450 176 P HA -0.103 nan 4.420 nan 0.000 0.219 176 P C 1.175 178.500 177.300 0.041 0.000 1.150 176 P CA 1.322 64.439 63.100 0.028 0.000 0.814 176 P CB 0.039 31.760 31.700 0.035 0.000 0.787 177 T N 0.113 114.652 114.554 -0.025 0.000 2.821 177 T HA -0.031 4.324 4.350 0.008 0.000 0.267 177 T C 2.050 176.651 174.700 -0.166 0.000 1.046 177 T CA 1.582 63.605 62.100 -0.128 0.000 1.139 177 T CB -0.665 68.016 68.868 -0.312 0.000 0.871 177 T HN 0.071 nan 8.240 nan 0.000 0.454 178 A N 1.428 124.179 122.820 -0.115 0.000 1.902 178 A HA 0.164 4.489 4.320 0.008 0.000 0.217 178 A C 2.629 180.220 177.584 0.011 0.000 1.181 178 A CA 1.807 53.800 52.037 -0.075 0.000 0.623 178 A CB -1.090 17.874 19.000 -0.060 0.000 0.818 178 A HN 0.494 nan 8.150 nan 0.000 0.443 179 A N -0.076 122.779 122.820 0.059 0.000 1.877 179 A HA 0.135 4.459 4.320 0.008 0.000 0.216 179 A C 2.511 180.229 177.584 0.224 0.000 1.186 179 A CA 2.188 54.312 52.037 0.146 0.000 0.620 179 A CB -1.050 18.053 19.000 0.173 0.000 0.822 179 A HN 1.087 nan 8.150 nan 0.000 0.443 180 A N -0.282 122.661 122.820 0.204 0.000 1.933 180 A HA -0.063 4.262 4.320 0.008 0.000 0.218 180 A C 2.123 179.861 177.584 0.257 0.000 1.175 180 A CA 1.487 53.685 52.037 0.269 0.000 0.628 180 A CB -0.565 18.641 19.000 0.343 0.000 0.814 180 A HN 0.508 nan 8.150 nan 0.000 0.444 181 I N -0.384 120.281 120.570 0.159 0.000 2.202 181 I HA -0.264 3.910 4.170 0.008 0.000 0.242 181 I C 2.999 179.157 176.117 0.067 0.000 1.091 181 I CA 0.923 62.286 61.300 0.105 0.000 1.368 181 I CB -0.373 37.611 38.000 -0.027 0.000 1.058 181 I HN 0.364 nan 8.210 nan 0.000 0.410 182 A N 0.342 123.179 122.820 0.029 0.000 1.927 182 A HA -0.270 4.055 4.320 0.008 0.000 0.220 182 A C 1.976 179.464 177.584 -0.160 0.000 1.185 182 A CA 1.788 53.774 52.037 -0.084 0.000 0.639 182 A CB -1.156 17.748 19.000 -0.159 0.000 0.820 182 A HN 0.522 nan 8.150 nan 0.000 0.451 183 Y N -0.555 119.757 120.300 0.020 0.000 2.502 183 Y HA 0.309 4.863 4.550 0.007 0.000 0.295 183 Y C 1.835 177.746 175.900 0.019 0.000 1.193 183 Y CA 0.359 58.465 58.100 0.009 0.000 1.295 183 Y CB -0.163 38.306 38.460 0.015 0.000 1.059 183 Y HN 0.480 nan 8.280 nan 0.000 0.514 184 G N 0.585 109.472 108.800 0.145 0.000 2.203 184 G HA2 -0.333 3.632 3.960 0.008 0.000 0.263 184 G HA3 -0.333 3.632 3.960 0.008 0.000 0.263 184 G C 0.922 175.885 174.900 0.106 0.000 1.012 184 G CA 0.583 45.748 45.100 0.109 0.000 0.749 184 G HN 0.505 nan 8.290 nan 0.000 0.512 185 L N 0.386 121.690 121.223 0.135 0.000 2.551 185 L HA -0.007 4.338 4.340 0.008 0.000 0.230 185 L C 2.300 179.174 176.870 0.006 0.000 1.163 185 L CA 1.580 56.461 54.840 0.069 0.000 0.826 185 L CB -0.256 41.849 42.059 0.077 0.000 0.943 185 L HN 0.566 nan 8.230 nan 0.000 0.452 186 D N -0.867 119.562 120.400 0.047 0.000 2.379 186 D HA -0.073 4.571 4.640 0.008 0.000 0.208 186 D C 1.508 177.801 176.300 -0.011 0.000 1.065 186 D CA 0.003 53.983 54.000 -0.032 0.000 0.848 186 D CB 0.080 40.948 40.800 0.112 0.000 0.949 186 D HN 0.259 nan 8.370 nan 0.000 0.509 187 R N 1.029 121.539 120.500 0.017 0.000 2.515 187 R HA 0.149 4.493 4.340 0.008 0.000 0.294 187 R C 0.599 176.895 176.300 -0.006 0.000 1.021 187 R CA -0.003 56.103 56.100 0.010 0.000 1.081 187 R CB 0.500 30.815 30.300 0.025 0.000 1.263 187 R HN 0.228 nan 8.270 nan 0.000 0.557 188 T N -3.963 110.576 114.554 -0.025 0.000 2.881 188 T HA 0.355 4.709 4.350 0.008 0.000 0.278 188 T C 1.203 175.878 174.700 -0.042 0.000 0.982 188 T CA -0.505 61.576 62.100 -0.031 0.000 0.989 188 T CB 1.983 70.824 68.868 -0.046 0.000 1.058 188 T HN 0.106 nan 8.240 nan 0.000 0.529 189 G N -0.546 108.230 108.800 -0.039 0.000 3.159 189 G HA2 0.111 4.075 3.960 0.008 0.000 0.232 189 G HA3 0.111 4.075 3.960 0.008 0.000 0.232 189 G C 1.034 175.903 174.900 -0.051 0.000 1.116 189 G CA -0.491 44.585 45.100 -0.040 0.000 0.767 189 G HN 0.758 nan 8.290 nan 0.000 0.547 190 K N 0.757 121.118 120.400 -0.065 0.000 2.585 190 K HA 0.179 4.503 4.320 0.008 0.000 0.194 190 K C 1.748 178.284 176.600 -0.106 0.000 1.037 190 K CA 0.284 56.523 56.287 -0.079 0.000 0.964 190 K CB -0.033 32.410 32.500 -0.095 0.000 0.787 190 K HN 0.392 nan 8.250 nan 0.000 0.488 191 G N 2.236 110.975 108.800 -0.101 0.000 2.527 191 G HA2 -0.371 3.593 3.960 0.008 0.000 0.268 191 G HA3 -0.371 3.593 3.960 0.008 0.000 0.268 191 G C -0.484 174.323 174.900 -0.155 0.000 1.175 191 G CA -0.050 44.986 45.100 -0.106 0.000 0.962 191 G HN 0.440 nan 8.290 nan 0.000 0.560 192 E N 1.330 121.444 120.200 -0.144 0.000 2.465 192 E HA 0.321 4.676 4.350 0.008 0.000 0.260 192 E C 0.100 176.515 176.600 -0.309 0.000 0.980 192 E CA 0.157 56.459 56.400 -0.164 0.000 0.927 192 E CB 0.199 29.848 29.700 -0.085 0.000 0.934 192 E HN 0.407 nan 8.360 nan 0.000 0.459 193 R N 3.892 124.218 120.500 -0.289 0.000 2.628 193 R HA 0.368 4.712 4.340 0.008 0.000 0.288 193 R C -0.955 175.319 176.300 -0.042 0.000 0.980 193 R CA -0.960 54.906 56.100 -0.389 0.000 0.891 193 R CB 1.375 31.491 30.300 -0.307 0.000 1.188 193 R HN 0.508 nan 8.270 nan 0.000 0.450 194 N N 1.542 120.424 118.700 0.303 0.000 2.425 194 N HA 0.324 5.069 4.740 0.008 0.000 0.268 194 N C -0.710 174.870 175.510 0.117 0.000 0.991 194 N CA -0.305 52.861 53.050 0.193 0.000 0.931 194 N CB 2.169 40.772 38.487 0.192 0.000 1.130 194 N HN 0.189 nan 8.380 nan 0.000 0.493 195 V N 2.918 122.862 119.914 0.051 0.000 2.555 195 V HA 0.463 4.588 4.120 0.008 0.000 0.302 195 V C -0.059 176.049 176.094 0.023 0.000 1.038 195 V CA -0.896 61.418 62.300 0.023 0.000 0.887 195 V CB 2.214 34.056 31.823 0.032 0.000 0.991 195 V HN 0.465 nan 8.190 nan 0.000 0.434 196 L N 5.623 126.837 121.223 -0.015 0.000 2.333 196 L HA 0.641 4.986 4.340 0.008 0.000 0.280 196 L C -1.059 175.841 176.870 0.050 0.000 1.004 196 L CA -0.386 54.467 54.840 0.022 0.000 0.820 196 L CB 1.189 43.249 42.059 0.002 0.000 1.247 196 L HN 0.450 nan 8.230 nan 0.000 0.416 197 I N 5.241 125.866 120.570 0.090 0.000 2.339 197 I HA 0.230 4.405 4.170 0.008 0.000 0.290 197 I C -0.683 175.547 176.117 0.188 0.000 0.994 197 I CA -0.265 61.110 61.300 0.126 0.000 1.191 197 I CB 1.105 39.165 38.000 0.100 0.000 1.343 197 I HN 0.515 nan 8.210 nan 0.000 0.458 198 F N 6.398 126.401 119.950 0.089 0.000 2.308 198 F HA 0.345 4.876 4.527 0.007 0.000 0.370 198 F C 0.036 175.962 175.800 0.209 0.000 1.100 198 F CA -0.601 57.502 58.000 0.172 0.000 1.108 198 F CB 0.510 39.625 39.000 0.192 0.000 1.293 198 F HN 0.382 nan 8.300 nan 0.000 0.478 199 D N 7.020 127.515 120.400 0.158 0.000 2.473 199 D HA 0.200 4.844 4.640 0.008 0.000 0.226 199 D C -1.573 174.890 176.300 0.273 0.000 1.089 199 D CA -0.274 53.846 54.000 0.200 0.000 0.883 199 D CB 0.875 41.732 40.800 0.096 0.000 1.029 199 D HN 0.512 nan 8.370 nan 0.000 0.517 200 L N 4.211 125.639 121.223 0.343 0.000 2.318 200 L HA 0.688 5.032 4.340 0.008 0.000 0.277 200 L C 0.345 177.364 176.870 0.248 0.000 1.008 200 L CA -0.240 54.781 54.840 0.302 0.000 0.846 200 L CB 1.427 43.617 42.059 0.218 0.000 1.220 200 L HN 0.346 nan 8.230 nan 0.000 0.423 201 G N 2.274 111.200 108.800 0.210 0.000 2.782 201 G HA2 0.415 4.380 3.960 0.008 0.000 0.201 201 G HA3 0.415 4.380 3.960 0.008 0.000 0.201 201 G C 0.657 175.642 174.900 0.140 0.000 1.374 201 G CA -0.101 45.114 45.100 0.192 0.000 1.039 201 G HN 0.694 nan 8.290 nan 0.000 0.576 202 G N -1.422 107.458 108.800 0.134 0.000 2.464 202 G HA2 0.333 4.298 3.960 0.008 0.000 0.217 202 G HA3 0.333 4.298 3.960 0.008 0.000 0.217 202 G C 1.001 175.924 174.900 0.038 0.000 1.138 202 G CA 1.404 46.553 45.100 0.082 0.000 0.793 202 G HN 1.321 nan 8.290 nan 0.000 0.539 203 G N -1.392 107.448 108.800 0.066 0.000 4.250 203 G HA2 0.368 4.332 3.960 0.008 0.000 0.242 203 G HA3 0.368 4.332 3.960 0.008 0.000 0.242 203 G C -0.189 174.734 174.900 0.038 0.000 1.075 203 G CA 0.253 45.383 45.100 0.049 0.000 0.846 203 G HN 0.230 nan 8.290 nan 0.000 0.445 204 T N 0.556 115.153 114.554 0.072 0.000 2.886 204 T HA 0.553 4.907 4.350 0.008 0.000 0.292 204 T C -1.746 173.061 174.700 0.178 0.000 1.012 204 T CA -0.437 61.710 62.100 0.078 0.000 0.982 204 T CB 2.265 71.174 68.868 0.068 0.000 1.018 204 T HN 0.154 nan 8.240 nan 0.000 0.451 205 F N 2.694 122.620 119.950 -0.041 0.000 2.507 205 F HA 0.538 5.070 4.527 0.008 0.000 0.328 205 F C -1.212 174.537 175.800 -0.085 0.000 1.136 205 F CA -0.747 57.206 58.000 -0.079 0.000 0.930 205 F CB 1.032 39.975 39.000 -0.095 0.000 1.166 205 F HN 0.423 nan 8.300 nan 0.000 0.436 206 D N 5.244 125.385 120.400 -0.432 0.000 2.780 206 D HA 0.468 5.113 4.640 0.008 0.000 0.242 206 D C -1.163 174.765 176.300 -0.619 0.000 1.135 206 D CA -0.225 53.497 54.000 -0.464 0.000 0.859 206 D CB 3.036 43.781 40.800 -0.093 0.000 1.530 206 D HN 0.222 nan 8.370 nan 0.000 0.493 207 V N 1.307 120.903 119.914 -0.529 0.000 2.604 207 V HA 0.606 4.731 4.120 0.008 0.000 0.305 207 V C -0.371 175.650 176.094 -0.123 0.000 1.043 207 V CA -0.398 61.704 62.300 -0.330 0.000 0.888 207 V CB 2.023 33.645 31.823 -0.335 0.000 0.995 207 V HN 0.551 nan 8.190 nan 0.000 0.429 208 S N 4.981 120.664 115.700 -0.027 0.000 2.541 208 S HA 0.711 5.186 4.470 0.008 0.000 0.280 208 S C -0.832 173.798 174.600 0.049 0.000 1.112 208 S CA -0.493 57.719 58.200 0.019 0.000 0.925 208 S CB 1.832 65.049 63.200 0.029 0.000 1.067 208 S HN 0.530 nan 8.310 nan 0.000 0.479 209 I N 3.406 124.010 120.570 0.057 0.000 2.410 209 I HA 0.414 4.589 4.170 0.008 0.000 0.286 209 I C -1.155 175.003 176.117 0.068 0.000 1.009 209 I CA -0.519 60.821 61.300 0.067 0.000 1.111 209 I CB 1.096 39.141 38.000 0.075 0.000 1.262 209 I HN 0.351 nan 8.210 nan 0.000 0.443 210 L N 5.116 126.383 121.223 0.073 0.000 2.342 210 L HA 0.645 4.989 4.340 0.008 0.000 0.271 210 L C -0.213 176.684 176.870 0.045 0.000 1.008 210 L CA -0.699 54.188 54.840 0.079 0.000 0.818 210 L CB 2.037 44.176 42.059 0.135 0.000 1.296 210 L HN 0.377 nan 8.230 nan 0.000 0.427 211 T N 2.926 117.493 114.554 0.022 0.000 2.770 211 T HA 0.603 4.958 4.350 0.008 0.000 0.283 211 T C -0.176 174.461 174.700 -0.106 0.000 0.988 211 T CA -0.217 61.872 62.100 -0.020 0.000 0.957 211 T CB 0.805 69.673 68.868 -0.001 0.000 0.930 211 T HN 0.279 nan 8.240 nan 0.000 0.443 212 I N 3.353 123.802 120.570 -0.202 0.000 2.377 212 I HA 0.536 4.710 4.170 0.008 0.000 0.293 212 I C -0.433 175.506 176.117 -0.297 0.000 0.987 212 I CA -0.568 60.482 61.300 -0.416 0.000 1.185 212 I CB 1.522 39.147 38.000 -0.626 0.000 1.341 212 I HN 0.490 nan 8.210 nan 0.000 0.455 213 D N 4.909 125.146 120.400 -0.272 0.000 2.937 213 D HA 0.136 4.781 4.640 0.008 0.000 0.215 213 D C -0.713 175.507 176.300 -0.134 0.000 1.274 213 D CA -0.326 53.573 54.000 -0.170 0.000 0.869 213 D CB 1.498 42.233 40.800 -0.109 0.000 1.675 213 D HN 0.526 nan 8.370 nan 0.000 0.538 214 D N 2.871 123.208 120.400 -0.105 0.000 2.755 214 D HA -0.134 4.511 4.640 0.008 0.000 0.227 214 D C 1.193 177.469 176.300 -0.041 0.000 1.211 214 D CA 2.548 56.511 54.000 -0.061 0.000 0.663 214 D CB -0.887 39.890 40.800 -0.039 0.000 0.983 214 D HN 0.889 nan 8.370 nan 0.000 0.407 215 G N -0.699 108.067 108.800 -0.056 0.000 2.220 215 G HA2 -0.306 3.659 3.960 0.008 0.000 0.269 215 G HA3 -0.306 3.659 3.960 0.008 0.000 0.269 215 G C 0.460 175.427 174.900 0.111 0.000 0.977 215 G CA 0.328 45.455 45.100 0.045 0.000 0.634 215 G HN 0.530 nan 8.290 nan 0.000 0.539 216 I N 0.666 121.231 120.570 -0.008 0.000 2.353 216 I HA 0.486 4.660 4.170 0.008 0.000 0.293 216 I C -0.182 175.916 176.117 -0.032 0.000 0.992 216 I CA -0.829 60.511 61.300 0.067 0.000 1.268 216 I CB 0.830 38.845 38.000 0.024 0.000 1.387 216 I HN 0.021 nan 8.210 nan 0.000 0.478 217 F N 4.509 124.458 119.950 -0.000 0.000 2.307 217 F HA 0.288 4.819 4.527 0.008 0.000 0.369 217 F C 0.677 176.481 175.800 0.007 0.000 1.076 217 F CA -0.672 57.330 58.000 0.003 0.000 1.149 217 F CB 0.866 39.867 39.000 0.002 0.000 1.410 217 F HN 0.448 nan 8.300 nan 0.000 0.481 218 E N 2.886 123.155 120.200 0.115 0.000 2.146 218 E HA 0.396 4.751 4.350 0.008 0.000 0.282 218 E C -0.837 175.813 176.600 0.082 0.000 0.989 218 E CA -0.627 55.825 56.400 0.086 0.000 0.799 218 E CB 1.213 30.942 29.700 0.048 0.000 1.088 218 E HN 0.312 nan 8.360 nan 0.000 0.397 219 V N 6.222 126.185 119.914 0.081 0.000 2.521 219 V HA 0.007 4.132 4.120 0.008 0.000 0.286 219 V C 1.091 177.221 176.094 0.060 0.000 1.034 219 V CA 0.122 62.465 62.300 0.072 0.000 1.045 219 V CB 1.058 32.921 31.823 0.066 0.000 0.974 219 V HN 0.759 nan 8.190 nan 0.000 0.480 220 K N 2.815 123.250 120.400 0.058 0.000 2.348 220 K HA 0.530 4.855 4.320 0.008 0.000 0.194 220 K C 0.314 176.944 176.600 0.050 0.000 1.052 220 K CA 0.791 57.109 56.287 0.052 0.000 1.004 220 K CB 1.168 33.700 32.500 0.053 0.000 0.873 220 K HN 0.813 nan 8.250 nan 0.000 0.523 221 A N 0.650 123.502 122.820 0.052 0.000 2.581 221 A HA 0.470 4.794 4.320 0.008 0.000 0.294 221 A C -1.164 176.446 177.584 0.043 0.000 1.035 221 A CA -0.610 51.454 52.037 0.046 0.000 0.684 221 A CB 0.938 19.964 19.000 0.044 0.000 1.282 221 A HN 0.061 nan 8.150 nan 0.000 0.417 222 T N -1.091 113.485 114.554 0.036 0.000 2.916 222 T HA 0.986 5.341 4.350 0.008 0.000 0.298 222 T C -0.393 174.292 174.700 -0.025 0.000 1.031 222 T CA 0.094 62.211 62.100 0.028 0.000 0.993 222 T CB 1.441 70.373 68.868 0.107 0.000 1.045 222 T HN 2.474 nan 8.240 nan 0.000 0.454 223 A N 1.168 123.934 122.820 -0.090 0.000 2.588 223 A HA 1.106 5.430 4.320 0.008 0.000 0.290 223 A C 0.016 177.441 177.584 -0.266 0.000 1.136 223 A CA -0.373 51.580 52.037 -0.141 0.000 0.681 223 A CB 1.332 20.269 19.000 -0.105 0.000 1.282 223 A HN 2.177 nan 8.150 nan 0.000 0.421 224 G N -0.702 107.942 108.800 -0.261 0.000 2.327 224 G HA2 0.456 4.421 3.960 0.008 0.000 0.291 224 G HA3 0.456 4.421 3.960 0.008 0.000 0.291 224 G C -2.428 172.406 174.900 -0.110 0.000 1.290 224 G CA -0.005 44.874 45.100 -0.369 0.000 0.857 224 G HN 0.850 nan 8.290 nan 0.000 0.520 225 D N 0.157 120.576 120.400 0.031 0.000 2.469 225 D HA 0.444 5.088 4.640 0.008 0.000 0.251 225 D C 1.821 178.171 176.300 0.082 0.000 1.173 225 D CA 0.313 54.388 54.000 0.125 0.000 0.882 225 D CB 1.488 42.440 40.800 0.253 0.000 1.129 225 D HN 0.503 nan 8.370 nan 0.000 0.549 226 T N 1.214 115.786 114.554 0.030 0.000 2.737 226 T HA -0.211 4.143 4.350 0.008 0.000 0.269 226 T C 0.700 175.275 174.700 -0.209 0.000 1.040 226 T CA 1.249 63.314 62.100 -0.058 0.000 1.142 226 T CB -0.294 68.579 68.868 0.010 0.000 0.861 226 T HN 0.461 nan 8.240 nan 0.000 0.456 227 H N 0.323 119.429 119.070 0.061 0.000 2.336 227 H HA 0.686 5.246 4.556 0.007 0.000 0.230 227 H C -1.148 174.198 175.328 0.029 0.000 1.426 227 H CA -0.808 55.271 56.048 0.053 0.000 1.359 227 H CB 0.578 30.364 29.762 0.040 0.000 1.555 227 H HN 0.198 nan 8.280 nan 0.000 0.512 228 L N 0.954 122.230 121.223 0.089 0.000 2.516 228 L HA 0.798 5.143 4.340 0.008 0.000 0.267 228 L C -0.427 176.417 176.870 -0.043 0.000 0.957 228 L CA -0.021 54.828 54.840 0.015 0.000 0.860 228 L CB 1.383 43.475 42.059 0.055 0.000 1.265 228 L HN 0.495 nan 8.230 nan 0.000 0.403 229 G N 1.925 110.608 108.800 -0.196 0.000 2.561 229 G HA2 0.425 4.390 3.960 0.008 0.000 0.310 229 G HA3 0.425 4.390 3.960 0.008 0.000 0.310 229 G C 0.301 174.889 174.900 -0.519 0.000 1.292 229 G CA -0.063 44.910 45.100 -0.212 0.000 0.811 229 G HN 0.883 nan 8.290 nan 0.000 0.482 230 G N -0.022 108.644 108.800 -0.224 0.000 2.469 230 G HA2 -0.161 3.804 3.960 0.008 0.000 0.220 230 G HA3 -0.161 3.804 3.960 0.008 0.000 0.220 230 G C 1.420 176.230 174.900 -0.149 0.000 1.136 230 G CA 1.925 46.954 45.100 -0.119 0.000 0.759 230 G HN 0.956 nan 8.290 nan 0.000 0.562 231 E N 0.668 120.801 120.200 -0.113 0.000 2.097 231 E HA -0.211 4.144 4.350 0.008 0.000 0.196 231 E C 1.602 178.152 176.600 -0.083 0.000 1.000 231 E CA 1.514 57.885 56.400 -0.048 0.000 0.804 231 E CB -0.517 29.171 29.700 -0.019 0.000 0.740 231 E HN 0.378 nan 8.360 nan 0.000 0.454 232 D N 0.299 120.554 120.400 -0.241 0.000 2.178 232 D HA -0.122 4.523 4.640 0.008 0.000 0.201 232 D C 1.885 178.153 176.300 -0.054 0.000 0.980 232 D CA 1.110 54.987 54.000 -0.204 0.000 0.842 232 D CB -0.243 40.378 40.800 -0.298 0.000 0.948 232 D HN 0.369 nan 8.370 nan 0.000 0.472 233 F N 1.290 121.315 119.950 0.124 0.000 2.293 233 F HA -0.071 4.460 4.527 0.007 0.000 0.297 233 F C 2.179 178.128 175.800 0.250 0.000 1.089 233 F CA -0.025 58.087 58.000 0.187 0.000 1.377 233 F CB 0.026 39.236 39.000 0.350 0.000 1.051 233 F HN -0.225 nan 8.300 nan 0.000 0.511 234 D N 0.462 121.049 120.400 0.312 0.000 2.097 234 D HA -0.149 4.496 4.640 0.008 0.000 0.197 234 D C 1.863 178.278 176.300 0.192 0.000 0.984 234 D CA 1.034 55.173 54.000 0.231 0.000 0.826 234 D CB -0.602 40.285 40.800 0.144 0.000 0.973 234 D HN 0.156 nan 8.370 nan 0.000 0.460 235 N N 1.110 119.890 118.700 0.134 0.000 2.036 235 N HA -0.149 4.596 4.740 0.008 0.000 0.195 235 N C 1.791 177.376 175.510 0.125 0.000 1.037 235 N CA 0.824 53.936 53.050 0.104 0.000 0.855 235 N CB -0.256 38.265 38.487 0.056 0.000 1.033 235 N HN 0.133 nan 8.380 nan 0.000 0.423 236 R N 1.110 121.690 120.500 0.132 0.000 2.094 236 R HA -0.048 4.297 4.340 0.008 0.000 0.239 236 R C 2.486 178.879 176.300 0.156 0.000 1.137 236 R CA 0.692 56.859 56.100 0.111 0.000 0.943 236 R CB -1.314 29.028 30.300 0.071 0.000 0.850 236 R HN 0.336 nan 8.270 nan 0.000 0.433 237 L N 0.371 121.734 121.223 0.233 0.000 2.012 237 L HA -0.210 4.134 4.340 0.008 0.000 0.210 237 L C 2.524 179.599 176.870 0.341 0.000 1.073 237 L CA 1.258 56.257 54.840 0.265 0.000 0.748 237 L CB -0.511 41.744 42.059 0.328 0.000 0.891 237 L HN -0.022 nan 8.230 nan 0.000 0.431 238 V N 0.026 120.111 119.914 0.285 0.000 2.237 238 V HA -0.334 3.790 4.120 0.008 0.000 0.245 238 V C 2.009 178.231 176.094 0.214 0.000 1.046 238 V CA 2.434 64.891 62.300 0.261 0.000 1.007 238 V CB -0.860 31.058 31.823 0.158 0.000 0.638 238 V HN 0.521 nan 8.190 nan 0.000 0.445 239 N N -0.706 118.082 118.700 0.147 0.000 2.069 239 N HA -0.271 4.473 4.740 0.008 0.000 0.191 239 N C 1.882 177.454 175.510 0.103 0.000 1.031 239 N CA 1.576 54.686 53.050 0.100 0.000 0.852 239 N CB -0.328 38.202 38.487 0.071 0.000 1.018 239 N HN 0.678 nan 8.380 nan 0.000 0.423 240 H N 0.567 119.631 119.070 -0.009 0.000 2.252 240 H HA -0.171 4.390 4.556 0.008 0.000 0.292 240 H C 1.637 176.927 175.328 -0.065 0.000 1.082 240 H CA 2.024 58.002 56.048 -0.116 0.000 1.229 240 H CB -0.508 29.075 29.762 -0.298 0.000 1.353 240 H HN 0.139 nan 8.280 nan 0.000 0.488 241 F N -0.264 119.721 119.950 0.058 0.000 2.161 241 F HA -0.164 4.369 4.527 0.010 0.000 0.300 241 F C 2.777 178.667 175.800 0.150 0.000 1.089 241 F CA 1.114 59.183 58.000 0.115 0.000 1.282 241 F CB -0.865 38.313 39.000 0.296 0.000 1.010 241 F HN 0.094 nan 8.300 nan 0.000 0.485 242 V N 0.126 120.181 119.914 0.235 0.000 2.295 242 V HA -0.270 3.854 4.120 0.008 0.000 0.246 242 V C 2.582 178.728 176.094 0.087 0.000 1.049 242 V CA 2.200 64.557 62.300 0.095 0.000 1.024 242 V CB -0.554 31.288 31.823 0.032 0.000 0.648 242 V HN 0.342 nan 8.190 nan 0.000 0.447 243 E N 0.597 120.823 120.200 0.043 0.000 2.110 243 E HA -0.292 4.062 4.350 0.008 0.000 0.193 243 E C 2.202 178.811 176.600 0.015 0.000 0.988 243 E CA 1.961 58.367 56.400 0.010 0.000 0.804 243 E CB -0.138 29.551 29.700 -0.018 0.000 0.745 243 E HN 0.777 nan 8.360 nan 0.000 0.458 244 E N -0.816 119.391 120.200 0.011 0.000 2.106 244 E HA -0.172 4.182 4.350 0.008 0.000 0.192 244 E C 2.043 178.746 176.600 0.173 0.000 0.984 244 E CA 0.711 57.146 56.400 0.058 0.000 0.806 244 E CB -0.348 29.384 29.700 0.053 0.000 0.750 244 E HN 0.255 nan 8.360 nan 0.000 0.458 245 F N 1.766 121.744 119.950 0.046 0.000 2.171 245 F HA -0.118 4.412 4.527 0.003 0.000 0.300 245 F C 2.006 177.777 175.800 -0.048 0.000 1.090 245 F CA 1.514 59.462 58.000 -0.087 0.000 1.293 245 F CB 0.041 38.812 39.000 -0.381 0.000 1.013 245 F HN -0.090 nan 8.300 nan 0.000 0.486 246 K N -0.079 120.354 120.400 0.055 0.000 2.002 246 K HA -0.184 4.140 4.320 0.008 0.000 0.209 246 K C 2.142 178.693 176.600 -0.082 0.000 1.048 246 K CA 1.797 58.071 56.287 -0.023 0.000 0.930 246 K CB -0.325 32.175 32.500 -0.000 0.000 0.714 246 K HN 0.227 nan 8.250 nan 0.000 0.438 247 R N 0.947 121.409 120.500 -0.065 0.000 2.139 247 R HA -0.151 4.193 4.340 0.008 0.000 0.243 247 R C 2.280 178.492 176.300 -0.147 0.000 1.145 247 R CA 1.339 57.392 56.100 -0.080 0.000 0.976 247 R CB -0.128 30.142 30.300 -0.050 0.000 0.866 247 R HN 0.157 nan 8.270 nan 0.000 0.449 248 K N -0.587 119.667 120.400 -0.244 0.000 2.323 248 K HA -0.027 4.297 4.320 0.008 0.000 0.197 248 K C 0.599 176.754 176.600 -0.742 0.000 1.043 248 K CA 0.701 56.717 56.287 -0.451 0.000 0.997 248 K CB 0.513 32.717 32.500 -0.494 0.000 0.807 248 K HN 0.278 nan 8.250 nan 0.000 0.497 249 H N 0.091 118.953 119.070 -0.348 0.000 3.052 249 H HA 0.169 4.731 4.556 0.010 0.000 0.257 249 H C -0.175 175.027 175.328 -0.210 0.000 1.193 249 H CA -0.112 55.718 56.048 -0.364 0.000 1.072 249 H CB 1.045 30.361 29.762 -0.743 0.000 1.685 249 H HN 0.044 nan 8.280 nan 0.000 0.630 250 K N 0.824 121.174 120.400 -0.084 0.000 3.086 250 K HA -0.232 4.093 4.320 0.008 0.000 0.288 250 K C -0.047 176.555 176.600 0.005 0.000 1.127 250 K CA 0.888 57.155 56.287 -0.033 0.000 0.854 250 K CB -1.648 30.843 32.500 -0.016 0.000 1.213 250 K HN 0.455 nan 8.250 nan 0.000 0.456 251 K N 0.968 121.376 120.400 0.013 0.000 2.259 251 K HA 0.271 4.596 4.320 0.008 0.000 0.252 251 K C -0.567 176.030 176.600 -0.005 0.000 0.936 251 K CA -0.892 55.431 56.287 0.061 0.000 0.810 251 K CB 1.631 34.263 32.500 0.220 0.000 1.143 251 K HN -0.091 nan 8.250 nan 0.000 0.427 252 D N 3.113 123.459 120.400 -0.089 0.000 2.280 252 D HA 0.155 4.799 4.640 0.008 0.000 0.236 252 D C 0.571 176.624 176.300 -0.412 0.000 1.082 252 D CA -0.601 53.304 54.000 -0.158 0.000 0.834 252 D CB 0.968 41.719 40.800 -0.081 0.000 1.100 252 D HN 0.605 nan 8.370 nan 0.000 0.486 253 I N 1.069 121.330 120.570 -0.515 0.000 3.783 253 I HA 0.030 4.204 4.170 0.008 0.000 0.310 253 I C 1.559 177.486 176.117 -0.317 0.000 1.274 253 I CA -0.039 60.833 61.300 -0.713 0.000 1.294 253 I CB -0.051 37.448 38.000 -0.835 0.000 1.051 253 I HN 0.217 nan 8.210 nan 0.000 0.435 254 S N 1.050 116.631 115.700 -0.198 0.000 2.441 254 S HA -0.216 4.259 4.470 0.008 0.000 0.242 254 S C 1.747 176.309 174.600 -0.064 0.000 1.018 254 S CA 1.219 59.358 58.200 -0.102 0.000 0.988 254 S CB -0.607 62.554 63.200 -0.065 0.000 0.778 254 S HN 0.594 nan 8.310 nan 0.000 0.498 255 Q N 1.127 120.891 119.800 -0.060 0.000 2.403 255 Q HA 0.258 4.602 4.340 0.008 0.000 0.203 255 Q C 0.135 176.147 176.000 0.019 0.000 0.932 255 Q CA 0.097 55.895 55.803 -0.009 0.000 0.945 255 Q CB -0.359 28.386 28.738 0.012 0.000 1.045 255 Q HN 0.598 nan 8.270 nan 0.000 0.511 256 N N 1.950 120.656 118.700 0.010 0.000 2.589 256 N HA -0.004 4.740 4.740 0.008 0.000 0.232 256 N C 0.897 176.417 175.510 0.017 0.000 1.015 256 N CA 0.021 53.105 53.050 0.058 0.000 0.931 256 N CB 0.782 39.360 38.487 0.152 0.000 1.150 256 N HN -0.067 nan 8.380 nan 0.000 0.512 257 K N 3.948 124.360 120.400 0.020 0.000 2.211 257 K HA -0.096 4.228 4.320 0.008 0.000 0.204 257 K C 0.875 177.481 176.600 0.011 0.000 1.047 257 K CA 1.105 57.400 56.287 0.012 0.000 0.935 257 K CB 0.234 32.745 32.500 0.018 0.000 0.728 257 K HN 0.521 nan 8.250 nan 0.000 0.452 258 R N -0.261 120.250 120.500 0.017 0.000 2.093 258 R HA 0.052 4.396 4.340 0.008 0.000 0.224 258 R C 2.474 178.777 176.300 0.004 0.000 1.101 258 R CA 0.962 57.070 56.100 0.013 0.000 0.979 258 R CB -0.267 30.042 30.300 0.016 0.000 0.877 258 R HN 0.205 nan 8.270 nan 0.000 0.441 259 A N 1.157 123.980 122.820 0.005 0.000 1.930 259 A HA -0.112 4.213 4.320 0.008 0.000 0.217 259 A C 2.338 179.885 177.584 -0.062 0.000 1.175 259 A CA 1.580 53.599 52.037 -0.030 0.000 0.627 259 A CB -0.584 18.400 19.000 -0.026 0.000 0.815 259 A HN 0.235 nan 8.150 nan 0.000 0.443 260 V N -1.529 118.356 119.914 -0.049 0.000 2.379 260 V HA -0.153 3.971 4.120 0.008 0.000 0.245 260 V C 2.377 178.465 176.094 -0.008 0.000 1.044 260 V CA 2.211 64.489 62.300 -0.037 0.000 1.036 260 V CB -1.075 30.731 31.823 -0.027 0.000 0.664 260 V HN 0.476 nan 8.190 nan 0.000 0.453 261 R N 1.130 121.628 120.500 -0.003 0.000 2.096 261 R HA -0.130 4.215 4.340 0.008 0.000 0.240 261 R C 2.462 178.763 176.300 0.003 0.000 1.139 261 R CA 2.203 58.306 56.100 0.004 0.000 0.952 261 R CB -0.631 29.672 30.300 0.005 0.000 0.854 261 R HN 0.558 nan 8.270 nan 0.000 0.436 262 R N -0.421 120.077 120.500 -0.003 0.000 2.092 262 R HA -0.080 4.265 4.340 0.008 0.000 0.231 262 R C 2.196 178.496 176.300 -0.001 0.000 1.119 262 R CA 1.329 57.428 56.100 -0.002 0.000 0.970 262 R CB -0.519 29.779 30.300 -0.003 0.000 0.864 262 R HN 0.204 nan 8.270 nan 0.000 0.440 263 L N 1.165 122.387 121.223 -0.001 0.000 2.109 263 L HA -0.079 4.265 4.340 0.008 0.000 0.207 263 L C 2.379 179.271 176.870 0.036 0.000 1.086 263 L CA 1.614 56.463 54.840 0.015 0.000 0.760 263 L CB -0.371 41.703 42.059 0.024 0.000 0.910 263 L HN -0.010 nan 8.230 nan 0.000 0.437 264 R N -1.357 119.166 120.500 0.039 0.000 2.075 264 R HA -0.130 4.215 4.340 0.008 0.000 0.232 264 R C 1.913 178.237 176.300 0.039 0.000 1.126 264 R CA 1.878 58.011 56.100 0.055 0.000 0.963 264 R CB -0.369 29.958 30.300 0.045 0.000 0.858 264 R HN 0.370 nan 8.270 nan 0.000 0.435 265 T N 0.515 115.080 114.554 0.019 0.000 2.821 265 T HA -0.043 4.312 4.350 0.008 0.000 0.267 265 T C 1.771 176.470 174.700 -0.002 0.000 1.046 265 T CA 1.216 63.321 62.100 0.008 0.000 1.139 265 T CB -0.184 68.684 68.868 -0.000 0.000 0.871 265 T HN 0.445 nan 8.240 nan 0.000 0.454 266 A N 0.202 123.014 122.820 -0.012 0.000 2.015 266 A HA -0.061 4.264 4.320 0.008 0.000 0.219 266 A C 2.597 180.154 177.584 -0.045 0.000 1.163 266 A CA 1.037 53.049 52.037 -0.042 0.000 0.646 266 A CB -1.107 17.850 19.000 -0.072 0.000 0.806 266 A HN 0.611 nan 8.150 nan 0.000 0.448 267 C N -0.806 118.495 119.300 0.002 0.000 2.500 267 C HA -0.018 4.447 4.460 0.008 0.000 0.279 267 C C 2.569 177.578 174.990 0.031 0.000 1.288 267 C CA 0.931 59.982 59.018 0.055 0.000 1.710 267 C CB -1.106 26.728 27.740 0.158 0.000 2.052 267 C HN 0.700 nan 8.230 nan 0.000 0.488 268 E N 0.588 120.811 120.200 0.038 0.000 2.130 268 E HA -0.245 4.110 4.350 0.008 0.000 0.196 268 E C 2.268 178.869 176.600 0.003 0.000 0.998 268 E CA 1.280 57.701 56.400 0.034 0.000 0.806 268 E CB -0.165 29.554 29.700 0.033 0.000 0.738 268 E HN 0.607 nan 8.360 nan 0.000 0.459 269 R N 0.336 120.828 120.500 -0.013 0.000 2.073 269 R HA -0.015 4.330 4.340 0.008 0.000 0.229 269 R C 2.413 178.684 176.300 -0.047 0.000 1.120 269 R CA 1.020 57.104 56.100 -0.027 0.000 0.967 269 R CB -0.264 30.017 30.300 -0.031 0.000 0.862 269 R HN 0.102 nan 8.270 nan 0.000 0.436 270 A N 1.746 124.531 122.820 -0.058 0.000 1.902 270 A HA -0.221 4.104 4.320 0.008 0.000 0.217 270 A C 2.075 179.567 177.584 -0.154 0.000 1.181 270 A CA 1.534 53.520 52.037 -0.084 0.000 0.623 270 A CB -0.410 18.557 19.000 -0.055 0.000 0.818 270 A HN 0.243 nan 8.150 nan 0.000 0.443 271 K N -0.379 119.913 120.400 -0.181 0.000 2.009 271 K HA -0.195 4.130 4.320 0.008 0.000 0.210 271 K C 2.287 178.800 176.600 -0.144 0.000 1.049 271 K CA 1.642 57.755 56.287 -0.292 0.000 0.929 271 K CB -0.244 32.184 32.500 -0.121 0.000 0.714 271 K HN 0.428 nan 8.250 nan 0.000 0.440 272 R N -0.240 120.225 120.500 -0.057 0.000 2.105 272 R HA -0.095 4.249 4.340 0.008 0.000 0.239 272 R C 2.347 178.627 176.300 -0.034 0.000 1.135 272 R CA 1.888 57.974 56.100 -0.023 0.000 0.967 272 R CB -0.390 29.904 30.300 -0.010 0.000 0.861 272 R HN 0.297 nan 8.270 nan 0.000 0.442 273 T N 1.419 115.942 114.554 -0.051 0.000 2.821 273 T HA -0.034 4.321 4.350 0.008 0.000 0.267 273 T C 1.680 176.353 174.700 -0.045 0.000 1.046 273 T CA 0.837 62.911 62.100 -0.043 0.000 1.139 273 T CB -0.032 68.808 68.868 -0.047 0.000 0.871 273 T HN 0.156 nan 8.240 nan 0.000 0.454 274 L N 0.987 122.162 121.223 -0.080 0.000 2.549 274 L HA 0.012 4.356 4.340 0.008 0.000 0.229 274 L C 2.135 179.002 176.870 -0.006 0.000 1.158 274 L CA 0.571 55.373 54.840 -0.063 0.000 0.842 274 L CB -0.313 41.643 42.059 -0.173 0.000 0.952 274 L HN 0.187 nan 8.230 nan 0.000 0.452 275 S N -1.234 114.462 115.700 -0.007 0.000 2.593 275 S HA 0.001 4.476 4.470 0.008 0.000 0.217 275 S C 1.622 176.224 174.600 0.004 0.000 0.966 275 S CA 0.757 58.964 58.200 0.012 0.000 0.914 275 S CB 0.199 63.409 63.200 0.017 0.000 0.776 275 S HN 0.614 nan 8.310 nan 0.000 0.523 276 S N -1.096 114.604 115.700 -0.001 0.000 2.648 276 S HA 0.309 4.783 4.470 0.008 0.000 0.270 276 S C 0.375 174.974 174.600 -0.002 0.000 1.082 276 S CA -0.439 57.760 58.200 -0.002 0.000 1.116 276 S CB 0.498 63.696 63.200 -0.004 0.000 1.040 276 S HN 0.110 nan 8.310 nan 0.000 0.572 277 S N 2.028 117.726 115.700 -0.003 0.000 2.566 277 S HA 0.524 4.998 4.470 0.008 0.000 0.298 277 S C 0.783 175.387 174.600 0.006 0.000 1.083 277 S CA -0.127 58.073 58.200 -0.001 0.000 0.978 277 S CB 1.753 64.949 63.200 -0.007 0.000 1.073 277 S HN 0.512 nan 8.310 nan 0.000 0.491 278 T N -1.129 113.431 114.554 0.011 0.000 3.148 278 T HA 0.112 4.466 4.350 0.008 0.000 0.253 278 T C 0.354 175.068 174.700 0.024 0.000 1.134 278 T CA 0.361 62.474 62.100 0.022 0.000 1.051 278 T CB -0.082 68.798 68.868 0.020 0.000 0.959 278 T HN 0.526 nan 8.240 nan 0.000 0.525 279 Q N 0.015 119.823 119.800 0.014 0.000 2.377 279 Q HA 0.630 4.974 4.340 0.008 0.000 0.279 279 Q C -2.323 173.678 176.000 0.002 0.000 1.049 279 Q CA -0.831 54.981 55.803 0.016 0.000 0.825 279 Q CB 2.446 31.194 28.738 0.017 0.000 1.401 279 Q HN 0.314 nan 8.270 nan 0.000 0.404 280 A N 1.768 124.591 122.820 0.006 0.000 2.398 280 A HA 0.630 4.955 4.320 0.008 0.000 0.301 280 A C -0.899 176.683 177.584 -0.003 0.000 1.041 280 A CA -0.397 51.633 52.037 -0.011 0.000 0.711 280 A CB 1.559 20.540 19.000 -0.033 0.000 1.240 280 A HN 0.664 nan 8.150 nan 0.000 0.420 281 S N 2.379 118.061 115.700 -0.029 0.000 2.429 281 S HA 0.600 5.074 4.470 0.008 0.000 0.302 281 S C -0.490 174.054 174.600 -0.093 0.000 1.115 281 S CA -0.477 57.695 58.200 -0.047 0.000 1.095 281 S CB 0.705 63.876 63.200 -0.048 0.000 0.987 281 S HN 1.014 nan 8.310 nan 0.000 0.474 282 L N 3.488 124.614 121.223 -0.162 0.000 2.265 282 L HA 0.576 4.921 4.340 0.008 0.000 0.289 282 L C -0.757 175.980 176.870 -0.221 0.000 1.033 282 L CA -0.125 54.553 54.840 -0.269 0.000 0.814 282 L CB 0.735 42.444 42.059 -0.583 0.000 1.203 282 L HN 0.816 nan 8.230 nan 0.000 0.423 283 E N 6.811 126.957 120.200 -0.091 0.000 2.265 283 E HA 0.466 4.820 4.350 0.008 0.000 0.262 283 E C -1.308 175.376 176.600 0.139 0.000 0.889 283 E CA -0.399 56.057 56.400 0.094 0.000 0.789 283 E CB 2.405 32.124 29.700 0.033 0.000 1.221 283 E HN 0.503 nan 8.360 nan 0.000 0.414 284 I N 2.413 123.114 120.570 0.218 0.000 2.447 284 I HA 0.240 4.414 4.170 0.008 0.000 0.287 284 I C -0.610 175.625 176.117 0.197 0.000 1.023 284 I CA -1.048 60.352 61.300 0.167 0.000 1.083 284 I CB 1.648 39.718 38.000 0.116 0.000 1.245 284 I HN 0.338 nan 8.210 nan 0.000 0.434 285 D N 4.137 124.655 120.400 0.196 0.000 2.382 285 D HA -0.002 4.642 4.640 0.008 0.000 0.245 285 D C 0.723 177.060 176.300 0.062 0.000 1.120 285 D CA 0.402 54.497 54.000 0.158 0.000 0.890 285 D CB 1.213 42.108 40.800 0.158 0.000 1.201 285 D HN 0.609 nan 8.370 nan 0.000 0.433 286 S N 1.134 116.844 115.700 0.018 0.000 3.336 286 S HA -0.223 4.252 4.470 0.008 0.000 0.362 286 S C 0.906 175.506 174.600 -0.001 0.000 0.941 286 S CA -0.057 58.141 58.200 -0.004 0.000 1.297 286 S CB -0.888 62.310 63.200 -0.003 0.000 0.915 286 S HN 0.469 nan 8.310 nan 0.000 0.527 287 L N 2.691 123.915 121.223 0.002 0.000 2.044 287 L HA 0.472 4.817 4.340 0.008 0.000 0.205 287 L C 0.365 177.238 176.870 0.005 0.000 1.075 287 L CA 1.897 56.718 54.840 -0.032 0.000 0.747 287 L CB 0.006 41.992 42.059 -0.121 0.000 0.903 287 L HN 0.696 nan 8.230 nan 0.000 0.435 288 F N 0.394 120.243 119.950 -0.168 0.000 2.557 288 F HA 0.340 4.874 4.527 0.011 0.000 0.316 288 F C 0.105 175.884 175.800 -0.036 0.000 1.141 288 F CA -1.106 56.823 58.000 -0.119 0.000 0.922 288 F CB 0.867 39.760 39.000 -0.179 0.000 1.194 288 F HN 0.225 nan 8.300 nan 0.000 0.443 289 E N 4.041 123.859 120.200 -0.636 0.000 2.199 289 E HA -0.240 4.115 4.350 0.008 0.000 0.208 289 E C 1.135 177.608 176.600 -0.211 0.000 1.310 289 E CA 0.894 57.007 56.400 -0.477 0.000 0.709 289 E CB -1.287 28.065 29.700 -0.580 0.000 1.127 289 E HN 1.286 nan 8.360 nan 0.000 0.354 290 G N -0.143 108.573 108.800 -0.141 0.000 2.196 290 G HA2 -0.350 3.615 3.960 0.008 0.000 0.268 290 G HA3 -0.350 3.615 3.960 0.008 0.000 0.268 290 G C 0.389 175.250 174.900 -0.064 0.000 0.975 290 G CA 0.575 45.626 45.100 -0.081 0.000 0.648 290 G HN 0.485 nan 8.290 nan 0.000 0.538 291 I N 1.944 122.478 120.570 -0.059 0.000 2.371 291 I HA 0.214 4.389 4.170 0.008 0.000 0.290 291 I C 0.134 176.223 176.117 -0.046 0.000 1.028 291 I CA -0.744 60.506 61.300 -0.083 0.000 1.345 291 I CB 0.616 38.511 38.000 -0.176 0.000 1.407 291 I HN 0.012 nan 8.210 nan 0.000 0.501 292 D N 6.142 126.469 120.400 -0.121 0.000 2.357 292 D HA 0.176 4.820 4.640 0.008 0.000 0.242 292 D C -0.693 175.540 176.300 -0.112 0.000 1.153 292 D CA 0.348 54.192 54.000 -0.261 0.000 0.918 292 D CB 1.462 41.878 40.800 -0.639 0.000 1.181 292 D HN 0.374 nan 8.370 nan 0.000 0.435 293 F N 1.812 121.531 119.950 -0.386 0.000 2.646 293 F HA 0.235 4.764 4.527 0.004 0.000 0.364 293 F C -1.137 174.649 175.800 -0.023 0.000 1.137 293 F CA -0.738 57.215 58.000 -0.078 0.000 1.085 293 F CB 0.587 39.614 39.000 0.045 0.000 1.331 293 F HN 0.261 nan 8.300 nan 0.000 0.472 294 Y N 4.320 124.671 120.300 0.084 0.000 2.555 294 Y HA 0.348 4.897 4.550 -0.001 0.000 0.326 294 Y C 0.423 176.242 175.900 -0.136 0.000 0.984 294 Y CA -0.753 57.308 58.100 -0.066 0.000 1.298 294 Y CB 1.933 40.406 38.460 0.021 0.000 1.094 294 Y HN 0.445 nan 8.280 nan 0.000 0.500 295 T N 1.139 115.593 114.554 -0.167 0.000 2.604 295 T HA 0.777 5.131 4.350 0.008 0.000 0.267 295 T C -0.641 174.022 174.700 -0.061 0.000 0.923 295 T CA -0.178 61.848 62.100 -0.124 0.000 1.077 295 T CB 1.569 70.284 68.868 -0.256 0.000 1.392 295 T HN 0.607 nan 8.240 nan 0.000 0.531 296 S N -0.377 115.366 115.700 0.071 0.000 2.656 296 S HA 0.722 5.197 4.470 0.008 0.000 0.265 296 S C -1.790 172.959 174.600 0.248 0.000 1.132 296 S CA -0.780 57.486 58.200 0.110 0.000 0.819 296 S CB 0.797 64.031 63.200 0.058 0.000 1.119 296 S HN 1.022 nan 8.310 nan 0.000 0.476 297 I N 1.005 121.688 120.570 0.188 0.000 2.828 297 I HA 0.529 4.703 4.170 0.008 0.000 0.295 297 I C -0.991 175.179 176.117 0.089 0.000 1.459 297 I CA -0.335 61.063 61.300 0.163 0.000 1.015 297 I CB 2.271 40.395 38.000 0.207 0.000 1.345 297 I HN 1.151 nan 8.210 nan 0.000 0.449 298 T N 2.316 116.910 114.554 0.068 0.000 2.928 298 T HA 0.363 4.718 4.350 0.008 0.000 0.284 298 T C 0.995 175.748 174.700 0.090 0.000 1.008 298 T CA -0.550 61.586 62.100 0.060 0.000 1.057 298 T CB 1.864 70.761 68.868 0.047 0.000 1.018 298 T HN 0.819 nan 8.240 nan 0.000 0.493 299 R N 1.143 121.699 120.500 0.093 0.000 2.117 299 R HA -0.144 4.200 4.340 0.008 0.000 0.243 299 R C 2.367 178.767 176.300 0.166 0.000 1.143 299 R CA 1.715 57.911 56.100 0.160 0.000 0.968 299 R CB -0.981 29.387 30.300 0.113 0.000 0.863 299 R HN 0.846 nan 8.270 nan 0.000 0.444 300 A N 1.138 124.010 122.820 0.088 0.000 1.877 300 A HA -0.141 4.184 4.320 0.008 0.000 0.216 300 A C 2.197 179.798 177.584 0.028 0.000 1.186 300 A CA 1.171 53.238 52.037 0.050 0.000 0.620 300 A CB -0.522 18.495 19.000 0.029 0.000 0.822 300 A HN 0.247 nan 8.150 nan 0.000 0.443 301 R N -1.640 118.876 120.500 0.027 0.000 2.081 301 R HA -0.140 4.205 4.340 0.008 0.000 0.235 301 R C 1.949 178.222 176.300 -0.044 0.000 1.131 301 R CA 1.608 57.691 56.100 -0.030 0.000 0.960 301 R CB -0.863 29.410 30.300 -0.046 0.000 0.856 301 R HN 0.624 nan 8.270 nan 0.000 0.436 302 F N 2.270 122.142 119.950 -0.130 0.000 2.102 302 F HA -0.165 4.367 4.527 0.009 0.000 0.298 302 F C 1.840 177.571 175.800 -0.115 0.000 1.105 302 F CA 1.607 59.531 58.000 -0.127 0.000 1.239 302 F CB -0.310 38.669 39.000 -0.036 0.000 0.991 302 F HN 0.031 nan 8.300 nan 0.000 0.474 303 E N -0.353 119.740 120.200 -0.177 0.000 2.204 303 E HA -0.192 4.163 4.350 0.008 0.000 0.195 303 E C 2.083 178.504 176.600 -0.298 0.000 0.990 303 E CA 1.071 57.332 56.400 -0.232 0.000 0.821 303 E CB -0.146 29.566 29.700 0.020 0.000 0.750 303 E HN 0.404 nan 8.360 nan 0.000 0.477 304 E N 0.434 120.511 120.200 -0.205 0.000 2.072 304 E HA -0.116 4.238 4.350 0.008 0.000 0.190 304 E C 1.992 178.447 176.600 -0.242 0.000 0.982 304 E CA 0.530 56.822 56.400 -0.180 0.000 0.803 304 E CB -0.045 29.588 29.700 -0.112 0.000 0.755 304 E HN 0.189 nan 8.360 nan 0.000 0.453 305 L N -0.083 120.973 121.223 -0.277 0.000 2.261 305 L HA -0.157 4.188 4.340 0.008 0.000 0.216 305 L C 1.608 178.271 176.870 -0.344 0.000 1.114 305 L CA 1.062 55.747 54.840 -0.259 0.000 0.777 305 L CB -0.816 41.107 42.059 -0.227 0.000 0.910 305 L HN 0.174 nan 8.230 nan 0.000 0.440 306 C N -1.742 117.195 119.300 -0.606 0.000 3.098 306 C HA 0.153 4.618 4.460 0.008 0.000 0.265 306 C C 2.380 176.849 174.990 -0.868 0.000 1.572 306 C CA -0.028 58.498 59.018 -0.821 0.000 1.788 306 C CB -0.793 26.094 27.740 -1.423 0.000 2.982 306 C HN 0.569 nan 8.230 nan 0.000 0.532 307 S N 2.958 118.362 115.700 -0.494 0.000 2.365 307 S HA -0.278 4.197 4.470 0.008 0.000 0.225 307 S C 1.602 176.103 174.600 -0.164 0.000 1.039 307 S CA 2.400 60.440 58.200 -0.266 0.000 1.033 307 S CB -0.480 62.631 63.200 -0.149 0.000 0.887 307 S HN 0.769 nan 8.310 nan 0.000 0.447 308 D N 2.165 122.476 120.400 -0.149 0.000 2.117 308 D HA -0.116 4.529 4.640 0.008 0.000 0.198 308 D C 2.180 178.458 176.300 -0.037 0.000 0.982 308 D CA 1.072 55.030 54.000 -0.071 0.000 0.828 308 D CB -0.674 40.090 40.800 -0.060 0.000 0.967 308 D HN 0.495 nan 8.370 nan 0.000 0.464 309 L N -0.464 120.711 121.223 -0.080 0.000 2.017 309 L HA -0.094 4.251 4.340 0.008 0.000 0.208 309 L C 2.940 179.922 176.870 0.185 0.000 1.073 309 L CA 1.167 56.037 54.840 0.050 0.000 0.745 309 L CB -0.593 41.535 42.059 0.115 0.000 0.894 309 L HN -0.053 nan 8.230 nan 0.000 0.432 310 F N -0.475 119.453 119.950 -0.037 0.000 2.134 310 F HA -0.239 4.292 4.527 0.007 0.000 0.299 310 F C 2.939 178.713 175.800 -0.044 0.000 1.097 310 F CA 0.349 58.294 58.000 -0.092 0.000 1.264 310 F CB -0.297 38.587 39.000 -0.194 0.000 1.001 310 F HN 0.099 nan 8.300 nan 0.000 0.479 311 R N 1.643 122.235 120.500 0.154 0.000 2.094 311 R HA -0.212 4.133 4.340 0.008 0.000 0.239 311 R C 2.270 178.614 176.300 0.074 0.000 1.137 311 R CA 2.216 58.365 56.100 0.082 0.000 0.943 311 R CB -1.065 29.259 30.300 0.039 0.000 0.850 311 R HN 0.351 nan 8.270 nan 0.000 0.433 312 S N -0.626 115.120 115.700 0.077 0.000 2.440 312 S HA -0.116 4.359 4.470 0.008 0.000 0.238 312 S C 1.938 176.598 174.600 0.101 0.000 1.010 312 S CA 1.724 59.971 58.200 0.079 0.000 0.972 312 S CB -0.648 62.598 63.200 0.076 0.000 0.774 312 S HN 0.385 nan 8.310 nan 0.000 0.501 313 T N 2.191 116.798 114.554 0.088 0.000 2.778 313 T HA 0.065 4.420 4.350 0.008 0.000 0.269 313 T C 1.449 176.292 174.700 0.237 0.000 1.050 313 T CA 1.493 63.633 62.100 0.067 0.000 1.137 313 T CB -0.444 68.500 68.868 0.127 0.000 0.860 313 T HN 0.438 nan 8.240 nan 0.000 0.468 314 L N 0.216 121.505 121.223 0.110 0.000 2.341 314 L HA 0.061 4.406 4.340 0.008 0.000 0.214 314 L C 2.469 179.305 176.870 -0.056 0.000 1.115 314 L CA 0.734 55.552 54.840 -0.036 0.000 0.820 314 L CB -0.408 41.525 42.059 -0.210 0.000 0.944 314 L HN 0.344 nan 8.230 nan 0.000 0.452 315 E N 0.741 120.958 120.200 0.029 0.000 2.038 315 E HA -0.228 4.126 4.350 0.008 0.000 0.195 315 E C -0.627 175.991 176.600 0.029 0.000 1.000 315 E CA 1.271 57.685 56.400 0.024 0.000 0.803 315 E CB -1.086 28.643 29.700 0.049 0.000 0.750 315 E HN 0.420 nan 8.360 nan 0.000 0.448 316 P HA -0.126 nan 4.420 nan 0.000 0.218 316 P C 1.423 178.717 177.300 -0.010 0.000 1.148 316 P CA 0.902 64.003 63.100 0.001 0.000 0.822 316 P CB 0.101 31.760 31.700 -0.069 0.000 0.784 317 V N 0.051 119.984 119.914 0.031 0.000 2.407 317 V HA -0.229 3.895 4.120 0.008 0.000 0.248 317 V C 2.167 178.272 176.094 0.019 0.000 1.055 317 V CA 1.825 64.150 62.300 0.043 0.000 1.049 317 V CB -0.993 30.820 31.823 -0.016 0.000 0.662 317 V HN 0.222 nan 8.190 nan 0.000 0.455 318 E N -0.557 119.620 120.200 -0.038 0.000 2.170 318 E HA -0.124 4.231 4.350 0.008 0.000 0.191 318 E C 2.247 178.875 176.600 0.047 0.000 0.981 318 E CA 0.310 56.727 56.400 0.029 0.000 0.830 318 E CB -0.092 29.619 29.700 0.018 0.000 0.775 318 E HN 0.298 nan 8.360 nan 0.000 0.470 319 K N 1.348 121.762 120.400 0.024 0.000 2.057 319 K HA -0.097 4.228 4.320 0.008 0.000 0.207 319 K C 1.981 178.598 176.600 0.029 0.000 1.049 319 K CA 1.207 57.506 56.287 0.021 0.000 0.931 319 K CB -0.124 32.378 32.500 0.004 0.000 0.714 319 K HN 0.074 nan 8.250 nan 0.000 0.440 320 A N 1.355 124.194 122.820 0.031 0.000 1.873 320 A HA -0.104 4.220 4.320 0.008 0.000 0.215 320 A C 2.387 180.015 177.584 0.074 0.000 1.186 320 A CA 1.195 53.258 52.037 0.043 0.000 0.616 320 A CB -0.589 18.435 19.000 0.040 0.000 0.823 320 A HN 0.294 nan 8.150 nan 0.000 0.442 321 L N -1.176 120.111 121.223 0.107 0.000 2.046 321 L HA -0.200 4.144 4.340 0.008 0.000 0.208 321 L C 2.806 179.729 176.870 0.088 0.000 1.077 321 L CA 1.755 56.671 54.840 0.127 0.000 0.747 321 L CB -0.468 41.698 42.059 0.178 0.000 0.896 321 L HN 0.446 nan 8.230 nan 0.000 0.432 322 R N 0.300 120.844 120.500 0.073 0.000 2.082 322 R HA -0.197 4.148 4.340 0.008 0.000 0.234 322 R C 1.944 178.271 176.300 0.045 0.000 1.136 322 R CA 2.147 58.280 56.100 0.054 0.000 0.935 322 R CB -0.172 30.155 30.300 0.045 0.000 0.842 322 R HN 0.271 nan 8.270 nan 0.000 0.430 323 D N -0.111 120.314 120.400 0.041 0.000 2.182 323 D HA -0.140 4.505 4.640 0.008 0.000 0.201 323 D C 1.330 177.654 176.300 0.040 0.000 0.986 323 D CA 1.550 55.571 54.000 0.035 0.000 0.847 323 D CB -0.116 40.703 40.800 0.030 0.000 0.942 323 D HN 0.411 nan 8.370 nan 0.000 0.467 324 A N -0.159 122.691 122.820 0.049 0.000 2.251 324 A HA 0.075 4.399 4.320 0.008 0.000 0.209 324 A C 0.578 178.191 177.584 0.048 0.000 1.187 324 A CA 0.104 52.171 52.037 0.050 0.000 0.823 324 A CB -0.078 18.958 19.000 0.061 0.000 0.846 324 A HN 0.034 nan 8.150 nan 0.000 0.486 325 K N -1.600 118.828 120.400 0.046 0.000 3.071 325 K HA -0.146 4.179 4.320 0.008 0.000 0.265 325 K C -0.609 176.018 176.600 0.045 0.000 1.060 325 K CA 0.774 57.086 56.287 0.040 0.000 0.767 325 K CB -2.336 30.184 32.500 0.033 0.000 1.241 325 K HN 0.569 nan 8.250 nan 0.000 0.486 326 L N -0.527 120.731 121.223 0.058 0.000 2.333 326 L HA 0.505 4.850 4.340 0.008 0.000 0.269 326 L C 0.056 176.969 176.870 0.072 0.000 1.010 326 L CA -1.192 53.686 54.840 0.063 0.000 0.818 326 L CB 1.867 43.972 42.059 0.077 0.000 1.306 326 L HN 0.092 nan 8.230 nan 0.000 0.430 327 D N -0.110 120.325 120.400 0.058 0.000 2.192 327 D HA 0.200 4.845 4.640 0.008 0.000 0.246 327 D C 0.931 177.277 176.300 0.077 0.000 1.042 327 D CA -0.625 53.405 54.000 0.049 0.000 0.847 327 D CB 1.437 42.245 40.800 0.014 0.000 1.186 327 D HN 0.516 nan 8.370 nan 0.000 0.461 328 K N 2.412 122.858 120.400 0.078 0.000 2.184 328 K HA -0.324 4.000 4.320 0.008 0.000 0.210 328 K C 1.572 178.281 176.600 0.182 0.000 1.048 328 K CA 1.862 58.233 56.287 0.141 0.000 0.931 328 K CB -0.523 31.805 32.500 -0.287 0.000 0.718 328 K HN 0.282 nan 8.250 nan 0.000 0.465 329 A N 1.063 123.906 122.820 0.039 0.000 2.067 329 A HA -0.130 4.194 4.320 0.008 0.000 0.219 329 A C 1.898 179.456 177.584 -0.043 0.000 1.158 329 A CA 1.255 53.296 52.037 0.006 0.000 0.661 329 A CB -0.318 18.664 19.000 -0.031 0.000 0.801 329 A HN 0.527 nan 8.150 nan 0.000 0.452 330 Q N -0.529 119.250 119.800 -0.035 0.000 2.432 330 Q HA 0.096 4.441 4.340 0.008 0.000 0.205 330 Q C -0.247 175.617 176.000 -0.227 0.000 0.945 330 Q CA -0.021 55.706 55.803 -0.125 0.000 0.924 330 Q CB 0.105 28.820 28.738 -0.038 0.000 1.016 330 Q HN 0.459 nan 8.270 nan 0.000 0.503 331 I N 1.648 122.161 120.570 -0.094 0.000 2.505 331 I HA -0.076 4.099 4.170 0.008 0.000 0.287 331 I C 1.281 177.266 176.117 -0.220 0.000 1.104 331 I CA 0.586 61.813 61.300 -0.121 0.000 1.387 331 I CB 0.187 38.106 38.000 -0.135 0.000 1.404 331 I HN 0.222 nan 8.210 nan 0.000 0.528 332 H N 4.117 123.144 119.070 -0.071 0.000 2.317 332 H HA 0.122 4.683 4.556 0.008 0.000 0.304 332 H C -0.151 175.111 175.328 -0.110 0.000 1.067 332 H CA 0.834 56.838 56.048 -0.073 0.000 1.352 332 H CB 0.738 30.467 29.762 -0.056 0.000 1.398 332 H HN 0.515 nan 8.280 nan 0.000 0.510 333 D N 0.606 121.010 120.400 0.008 0.000 2.457 333 D HA 0.401 5.046 4.640 0.008 0.000 0.240 333 D C -0.331 175.875 176.300 -0.157 0.000 1.041 333 D CA -0.380 53.572 54.000 -0.079 0.000 0.861 333 D CB 3.002 43.772 40.800 -0.050 0.000 1.394 333 D HN -0.002 nan 8.370 nan 0.000 0.473 334 L N 1.046 122.150 121.223 -0.199 0.000 2.365 334 L HA 0.577 4.922 4.340 0.008 0.000 0.273 334 L C -0.673 176.087 176.870 -0.183 0.000 1.000 334 L CA -0.993 53.721 54.840 -0.209 0.000 0.819 334 L CB 2.252 44.152 42.059 -0.264 0.000 1.284 334 L HN 0.004 nan 8.230 nan 0.000 0.418 335 V N 4.184 124.034 119.914 -0.107 0.000 2.638 335 V HA 0.452 4.577 4.120 0.008 0.000 0.306 335 V C -0.297 175.820 176.094 0.038 0.000 1.052 335 V CA -0.476 61.747 62.300 -0.128 0.000 0.885 335 V CB 2.374 34.165 31.823 -0.053 0.000 0.999 335 V HN 0.516 nan 8.190 nan 0.000 0.424 336 L N 5.631 126.880 121.223 0.043 0.000 2.296 336 L HA 0.794 5.139 4.340 0.008 0.000 0.286 336 L C -0.408 176.602 176.870 0.232 0.000 1.023 336 L CA -0.645 54.294 54.840 0.164 0.000 0.812 336 L CB 1.735 43.844 42.059 0.084 0.000 1.223 336 L HN 0.621 nan 8.230 nan 0.000 0.421 337 V N -0.317 119.762 119.914 0.274 0.000 3.102 337 V HA 1.044 5.168 4.120 0.008 0.000 0.312 337 V C -0.043 176.207 176.094 0.259 0.000 1.135 337 V CA -0.603 61.845 62.300 0.247 0.000 1.022 337 V CB 1.543 33.495 31.823 0.214 0.000 1.056 337 V HN 0.942 nan 8.190 nan 0.000 0.436 338 G N 0.664 109.605 108.800 0.236 0.000 3.209 338 G HA2 0.285 4.249 3.960 0.008 0.000 0.686 338 G HA3 0.285 4.249 3.960 0.008 0.000 0.686 338 G C 0.614 175.640 174.900 0.210 0.000 1.065 338 G CA -0.157 45.087 45.100 0.240 0.000 0.812 338 G HN 1.967 nan 8.290 nan 0.000 0.573 339 G N 0.725 109.631 108.800 0.176 0.000 2.475 339 G HA2 -0.071 3.893 3.960 0.008 0.000 0.220 339 G HA3 -0.071 3.893 3.960 0.008 0.000 0.220 339 G C 2.009 177.001 174.900 0.153 0.000 1.125 339 G CA 2.008 47.185 45.100 0.127 0.000 0.755 339 G HN 1.353 nan 8.290 nan 0.000 0.565 340 S N 0.280 116.102 115.700 0.204 0.000 2.481 340 S HA -0.079 4.396 4.470 0.008 0.000 0.231 340 S C 2.489 177.214 174.600 0.209 0.000 0.996 340 S CA 1.448 59.803 58.200 0.258 0.000 0.942 340 S CB -0.288 63.132 63.200 0.367 0.000 0.768 340 S HN 0.725 nan 8.310 nan 0.000 0.520 341 T N 0.125 114.801 114.554 0.203 0.000 3.155 341 T HA 0.065 4.419 4.350 0.008 0.000 0.264 341 T C 1.387 176.118 174.700 0.052 0.000 1.160 341 T CA 0.435 62.624 62.100 0.147 0.000 1.075 341 T CB -0.270 68.718 68.868 0.200 0.000 0.921 341 T HN 0.300 nan 8.240 nan 0.000 0.533 342 R N 0.272 120.812 120.500 0.066 0.000 2.236 342 R HA 0.275 4.619 4.340 0.008 0.000 0.208 342 R C 0.435 176.736 176.300 0.002 0.000 1.036 342 R CA 0.198 56.320 56.100 0.036 0.000 1.001 342 R CB -0.255 30.076 30.300 0.052 0.000 0.896 342 R HN 0.476 nan 8.270 nan 0.000 0.464 343 I N 2.736 123.295 120.570 -0.019 0.000 2.581 343 I HA -0.003 4.172 4.170 0.008 0.000 0.285 343 I C -1.534 174.486 176.117 -0.162 0.000 1.129 343 I CA -1.588 59.663 61.300 -0.081 0.000 1.397 343 I CB 0.878 38.764 38.000 -0.190 0.000 1.399 343 I HN -0.185 nan 8.210 nan 0.000 0.537 344 P HA -0.258 nan 4.420 nan 0.000 0.217 344 P C 1.562 178.756 177.300 -0.178 0.000 1.162 344 P CA 1.307 64.344 63.100 -0.107 0.000 0.901 344 P CB 0.183 31.855 31.700 -0.047 0.000 0.793 345 K N -0.220 120.029 120.400 -0.251 0.000 2.152 345 K HA -0.105 4.220 4.320 0.008 0.000 0.206 345 K C 1.769 178.113 176.600 -0.426 0.000 1.048 345 K CA 1.254 57.350 56.287 -0.317 0.000 0.933 345 K CB -1.166 31.115 32.500 -0.366 0.000 0.721 345 K HN -0.080 nan 8.250 nan 0.000 0.447 346 V N 1.110 120.684 119.914 -0.567 0.000 2.427 346 V HA -0.249 3.875 4.120 0.008 0.000 0.248 346 V C 2.254 178.134 176.094 -0.356 0.000 1.051 346 V CA 1.933 63.947 62.300 -0.476 0.000 1.048 346 V CB -0.441 31.140 31.823 -0.404 0.000 0.666 346 V HN 0.437 nan 8.190 nan 0.000 0.456 347 Q N -0.218 119.415 119.800 -0.277 0.000 2.049 347 Q HA -0.179 4.165 4.340 0.008 0.000 0.198 347 Q C 2.339 178.244 176.000 -0.159 0.000 0.971 347 Q CA 1.277 56.947 55.803 -0.221 0.000 0.833 347 Q CB -0.239 28.411 28.738 -0.147 0.000 0.896 347 Q HN 0.578 nan 8.270 nan 0.000 0.434 348 K N 0.499 120.821 120.400 -0.129 0.000 2.032 348 K HA -0.182 4.143 4.320 0.008 0.000 0.209 348 K C 2.049 178.617 176.600 -0.053 0.000 1.048 348 K CA 1.055 57.297 56.287 -0.076 0.000 0.927 348 K CB -0.191 32.268 32.500 -0.068 0.000 0.712 348 K HN 0.023 nan 8.250 nan 0.000 0.441 349 L N 0.851 122.023 121.223 -0.085 0.000 2.042 349 L HA -0.166 4.178 4.340 0.008 0.000 0.210 349 L C 2.158 179.035 176.870 0.012 0.000 1.076 349 L CA 1.317 56.135 54.840 -0.036 0.000 0.749 349 L CB -0.563 41.457 42.059 -0.066 0.000 0.893 349 L HN 0.148 nan 8.230 nan 0.000 0.432 350 L N -1.072 120.116 121.223 -0.060 0.000 2.044 350 L HA -0.201 4.143 4.340 0.008 0.000 0.205 350 L C 2.562 179.561 176.870 0.215 0.000 1.075 350 L CA 1.704 56.565 54.840 0.035 0.000 0.747 350 L CB -0.627 41.295 42.059 -0.228 0.000 0.903 350 L HN 0.417 nan 8.230 nan 0.000 0.435 351 Q N -0.655 119.198 119.800 0.089 0.000 2.002 351 Q HA -0.257 4.088 4.340 0.008 0.000 0.204 351 Q C 1.787 177.861 176.000 0.123 0.000 0.988 351 Q CA 2.275 58.144 55.803 0.109 0.000 0.843 351 Q CB -0.134 28.618 28.738 0.023 0.000 0.908 351 Q HN 0.501 nan 8.270 nan 0.000 0.420 352 D N -0.149 120.295 120.400 0.073 0.000 2.158 352 D HA -0.181 4.463 4.640 0.008 0.000 0.197 352 D C 1.507 177.829 176.300 0.036 0.000 0.995 352 D CA 0.901 54.928 54.000 0.044 0.000 0.846 352 D CB -0.377 40.442 40.800 0.032 0.000 0.941 352 D HN 0.288 nan 8.370 nan 0.000 0.456 353 F N -0.038 119.869 119.950 -0.072 0.000 2.216 353 F HA -0.092 4.439 4.527 0.008 0.000 0.300 353 F C 1.283 176.877 175.800 -0.343 0.000 1.085 353 F CA 0.990 58.863 58.000 -0.212 0.000 1.326 353 F CB -0.152 38.682 39.000 -0.278 0.000 1.027 353 F HN -0.161 nan 8.300 nan 0.000 0.497 354 F N 1.481 121.432 119.950 0.001 0.000 2.798 354 F HA 0.224 4.755 4.527 0.007 0.000 0.291 354 F C 0.476 176.221 175.800 -0.092 0.000 1.174 354 F CA -0.370 57.585 58.000 -0.076 0.000 1.392 354 F CB -0.774 38.248 39.000 0.037 0.000 0.966 354 F HN -0.063 nan 8.300 nan 0.000 0.509 355 N N 0.854 119.535 118.700 -0.031 0.000 2.727 355 N HA -0.212 4.532 4.740 0.008 0.000 0.249 355 N C 1.160 176.680 175.510 0.015 0.000 1.048 355 N CA 1.023 54.056 53.050 -0.028 0.000 0.714 355 N CB -1.434 37.025 38.487 -0.047 0.000 0.959 355 N HN 0.683 nan 8.380 nan 0.000 0.544 356 G N -0.548 108.275 108.800 0.038 0.000 2.143 356 G HA2 -0.387 3.578 3.960 0.008 0.000 0.248 356 G HA3 -0.387 3.578 3.960 0.008 0.000 0.248 356 G C 0.141 175.059 174.900 0.031 0.000 0.991 356 G CA 0.546 45.663 45.100 0.029 0.000 0.689 356 G HN 0.691 nan 8.290 nan 0.000 0.522 357 R N 0.842 121.377 120.500 0.059 0.000 2.537 357 R HA 0.317 4.662 4.340 0.008 0.000 0.280 357 R C 0.253 176.549 176.300 -0.007 0.000 1.058 357 R CA -0.306 55.807 56.100 0.021 0.000 1.057 357 R CB 0.298 30.606 30.300 0.014 0.000 0.973 357 R HN 0.256 nan 8.270 nan 0.000 0.438 358 D N 3.399 123.783 120.400 -0.028 0.000 2.400 358 D HA 0.017 4.661 4.640 0.008 0.000 0.238 358 D C -0.184 176.070 176.300 -0.076 0.000 1.157 358 D CA 0.539 54.514 54.000 -0.043 0.000 0.889 358 D CB 0.695 41.471 40.800 -0.040 0.000 1.199 358 D HN 0.340 nan 8.370 nan 0.000 0.436 359 L N 2.297 123.471 121.223 -0.082 0.000 2.296 359 L HA 0.228 4.572 4.340 0.008 0.000 0.286 359 L C 0.515 177.289 176.870 -0.161 0.000 1.023 359 L CA -0.775 53.993 54.840 -0.121 0.000 0.812 359 L CB 1.034 43.032 42.059 -0.101 0.000 1.223 359 L HN 0.075 nan 8.230 nan 0.000 0.421 360 N N 4.290 122.817 118.700 -0.288 0.000 2.399 360 N HA 0.083 4.827 4.740 0.008 0.000 0.259 360 N C 0.277 175.534 175.510 -0.421 0.000 1.160 360 N CA 0.043 52.766 53.050 -0.544 0.000 0.946 360 N CB 0.953 38.790 38.487 -1.084 0.000 1.156 360 N HN 0.664 nan 8.380 nan 0.000 0.489 361 K N -1.315 119.048 120.400 -0.061 0.000 2.618 361 K HA 0.041 4.365 4.320 0.008 0.000 0.205 361 K C 1.016 177.734 176.600 0.198 0.000 1.445 361 K CA -0.253 56.110 56.287 0.127 0.000 1.034 361 K CB -0.151 32.369 32.500 0.034 0.000 1.209 361 K HN 0.196 nan 8.250 nan 0.000 0.627 362 S N 0.955 116.789 115.700 0.223 0.000 2.447 362 S HA 0.049 4.524 4.470 0.008 0.000 0.233 362 S C 0.933 175.573 174.600 0.067 0.000 1.006 362 S CA -0.053 58.220 58.200 0.122 0.000 0.957 362 S CB -0.625 62.629 63.200 0.089 0.000 0.773 362 S HN 0.329 nan 8.310 nan 0.000 0.507 363 I N 3.448 124.047 120.570 0.049 0.000 2.471 363 I HA 0.068 4.242 4.170 0.008 0.000 0.286 363 I C 0.669 176.792 176.117 0.011 0.000 1.079 363 I CA -0.446 60.769 61.300 -0.142 0.000 1.398 363 I CB 0.185 37.896 38.000 -0.482 0.000 1.403 363 I HN 0.211 nan 8.210 nan 0.000 0.530 364 N N 10.047 128.767 118.700 0.033 0.000 2.256 364 N HA -0.077 4.667 4.740 0.008 0.000 0.277 364 N C -1.382 174.203 175.510 0.124 0.000 1.362 364 N CA -0.739 52.366 53.050 0.090 0.000 0.861 364 N CB 0.838 39.395 38.487 0.117 0.000 1.136 364 N HN 0.376 nan 8.380 nan 0.000 0.492 365 P HA -0.132 nan 4.420 nan 0.000 0.223 365 P C 0.232 177.638 177.300 0.176 0.000 1.144 365 P CA 1.063 64.261 63.100 0.164 0.000 0.783 365 P CB 0.452 32.246 31.700 0.157 0.000 0.771 366 D N -0.065 120.418 120.400 0.139 0.000 2.305 366 D HA -0.035 4.609 4.640 0.008 0.000 0.206 366 D C 1.596 178.032 176.300 0.227 0.000 0.974 366 D CA 0.848 54.938 54.000 0.149 0.000 0.871 366 D CB 0.122 40.881 40.800 -0.068 0.000 0.947 366 D HN 0.400 nan 8.370 nan 0.000 0.516 367 E N 0.270 120.584 120.200 0.190 0.000 2.473 367 E HA 0.225 4.579 4.350 0.008 0.000 0.204 367 E C 1.879 178.650 176.600 0.284 0.000 0.994 367 E CA 0.039 56.557 56.400 0.196 0.000 0.945 367 E CB 0.525 30.331 29.700 0.177 0.000 0.990 367 E HN 0.036 nan 8.360 nan 0.000 0.493 368 A N 1.377 124.350 122.820 0.255 0.000 1.884 368 A HA -0.224 4.100 4.320 0.008 0.000 0.219 368 A C 2.441 180.124 177.584 0.164 0.000 1.197 368 A CA 1.666 53.817 52.037 0.190 0.000 0.637 368 A CB -0.924 18.157 19.000 0.135 0.000 0.827 368 A HN 0.141 nan 8.150 nan 0.000 0.450 369 V N -0.356 119.633 119.914 0.125 0.000 2.407 369 V HA -0.252 3.873 4.120 0.008 0.000 0.248 369 V C 3.027 179.143 176.094 0.037 0.000 1.055 369 V CA 2.012 64.350 62.300 0.063 0.000 1.049 369 V CB -1.260 30.580 31.823 0.028 0.000 0.662 369 V HN 0.667 nan 8.190 nan 0.000 0.455 370 A N -1.241 121.599 122.820 0.034 0.000 1.898 370 A HA -0.218 4.106 4.320 0.008 0.000 0.216 370 A C 2.073 179.636 177.584 -0.036 0.000 1.181 370 A CA 1.755 53.771 52.037 -0.036 0.000 0.620 370 A CB -0.781 18.165 19.000 -0.090 0.000 0.819 370 A HN 0.551 nan 8.150 nan 0.000 0.442 371 Y N 0.061 120.348 120.300 -0.022 0.000 2.081 371 Y HA -0.212 4.342 4.550 0.007 0.000 0.280 371 Y C 2.834 178.712 175.900 -0.037 0.000 1.163 371 Y CA 1.446 59.528 58.100 -0.030 0.000 1.135 371 Y CB -0.675 37.748 38.460 -0.061 0.000 0.970 371 Y HN 0.366 nan 8.280 nan 0.000 0.498 372 G N -0.832 108.044 108.800 0.127 0.000 2.422 372 G HA2 -0.262 3.703 3.960 0.008 0.000 0.218 372 G HA3 -0.262 3.703 3.960 0.008 0.000 0.218 372 G C 1.839 176.732 174.900 -0.012 0.000 1.146 372 G CA 0.955 46.077 45.100 0.035 0.000 0.769 372 G HN 0.500 nan 8.290 nan 0.000 0.547 373 A N 1.177 123.986 122.820 -0.019 0.000 1.902 373 A HA 0.283 4.607 4.320 0.008 0.000 0.217 373 A C 2.825 180.387 177.584 -0.036 0.000 1.181 373 A CA 2.199 54.209 52.037 -0.045 0.000 0.623 373 A CB -0.788 18.182 19.000 -0.049 0.000 0.818 373 A HN 0.782 nan 8.150 nan 0.000 0.443 374 A N -0.542 122.270 122.820 -0.013 0.000 1.902 374 A HA -0.021 4.303 4.320 0.008 0.000 0.217 374 A C 2.221 179.806 177.584 0.001 0.000 1.181 374 A CA 1.852 53.896 52.037 0.011 0.000 0.623 374 A CB -0.910 18.108 19.000 0.031 0.000 0.818 374 A HN 0.399 nan 8.150 nan 0.000 0.443 375 V N -0.294 119.611 119.914 -0.016 0.000 2.358 375 V HA -0.262 3.862 4.120 0.008 0.000 0.246 375 V C 2.717 178.719 176.094 -0.153 0.000 1.047 375 V CA 2.303 64.530 62.300 -0.122 0.000 1.035 375 V CB -0.715 31.062 31.823 -0.076 0.000 0.658 375 V HN 0.705 nan 8.190 nan 0.000 0.452 376 Q N 0.522 120.260 119.800 -0.102 0.000 2.124 376 Q HA -0.112 4.232 4.340 0.008 0.000 0.202 376 Q C 2.120 178.064 176.000 -0.093 0.000 0.977 376 Q CA 2.047 57.787 55.803 -0.106 0.000 0.850 376 Q CB -0.531 28.140 28.738 -0.111 0.000 0.901 376 Q HN 0.594 nan 8.270 nan 0.000 0.429 377 A N 0.283 123.060 122.820 -0.072 0.000 1.877 377 A HA -0.056 4.268 4.320 0.008 0.000 0.216 377 A C 2.307 179.857 177.584 -0.057 0.000 1.186 377 A CA 1.874 53.882 52.037 -0.049 0.000 0.620 377 A CB -1.269 17.718 19.000 -0.022 0.000 0.822 377 A HN 0.516 nan 8.150 nan 0.000 0.443 378 A N 0.019 122.785 122.820 -0.089 0.000 1.908 378 A HA -0.126 4.199 4.320 0.008 0.000 0.218 378 A C 2.125 179.616 177.584 -0.155 0.000 1.181 378 A CA 1.607 53.567 52.037 -0.128 0.000 0.627 378 A CB -0.683 18.098 19.000 -0.364 0.000 0.818 378 A HN 0.516 nan 8.150 nan 0.000 0.445 379 I N -0.775 119.687 120.570 -0.181 0.000 2.163 379 I HA -0.249 3.926 4.170 0.008 0.000 0.243 379 I C 2.106 178.177 176.117 -0.077 0.000 1.085 379 I CA 0.920 62.140 61.300 -0.132 0.000 1.347 379 I CB -0.344 37.588 38.000 -0.114 0.000 1.044 379 I HN 0.207 nan 8.210 nan 0.000 0.408 380 L N -0.183 121.000 121.223 -0.066 0.000 2.265 380 L HA -0.142 4.202 4.340 0.008 0.000 0.215 380 L C 2.150 179.001 176.870 -0.032 0.000 1.117 380 L CA 1.707 56.521 54.840 -0.043 0.000 0.782 380 L CB -0.649 41.385 42.059 -0.041 0.000 0.914 380 L HN 0.295 nan 8.230 nan 0.000 0.441 381 M N -2.070 117.511 119.600 -0.031 0.000 2.441 381 M HA 0.293 4.778 4.480 0.008 0.000 0.244 381 M C 1.432 177.725 176.300 -0.013 0.000 1.122 381 M CA 0.884 56.174 55.300 -0.016 0.000 1.041 381 M CB -0.157 32.440 32.600 -0.005 0.000 1.438 381 M HN 0.349 nan 8.290 nan 0.000 0.484 382 G N 1.062 109.848 108.800 -0.023 0.000 2.205 382 G HA2 -0.174 3.790 3.960 0.008 0.000 0.180 382 G HA3 -0.174 3.790 3.960 0.008 0.000 0.180 382 G C 0.060 174.951 174.900 -0.014 0.000 1.004 382 G CA 0.106 45.197 45.100 -0.014 0.000 0.670 382 G HN 0.452 nan 8.290 nan 0.000 0.496 383 D N 0.000 120.378 120.400 -0.037 0.000 6.856 383 D HA 0.000 4.645 4.640 0.008 0.000 0.175 383 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 383 D CB 0.000 40.748 40.800 -0.087 0.000 0.688 383 D HN 0.000 nan 8.370 nan 0.000 0.683