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 3pki_1_E DATA FIRST_RESID 12 DATA SEQUENCE DKGKCGLPEI FDPPEELERK VWELARLVWQ SSSVVFHTGA GISTASGIPD DATA SEQUENCE FRGPHGVWTM EERGLAPKFD TTFESARPTQ THMALVQLER VGLLRFLVSQ DATA SEQUENCE NVDGLHVRSG FPRDKLAELH GNMFVEECAK CKTQYVRDTV VGTMGLKATG DATA SEQUENCE RLCTVXXXXX XXXCRGELRD TILDWEDSLP DRDLALADEA SRNADLSITL DATA SEQUENCE GTSLQIRPSG NLPLATKRRG GRLVIVNLQP TKHDRHADLR IHGYVDEVMT DATA SEQUENCE RLMEHLGLEI PAWDGPRVLE RALPPLPRPP TPKL 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.036 176.300 -0.440 0.000 2.045 12 D CA 0.000 53.748 54.000 -0.420 0.000 0.868 12 D CB 0.000 40.660 40.800 -0.234 0.000 0.688 13 K N 0.807 120.973 120.400 -0.389 0.000 2.358 13 K HA 0.519 4.841 4.320 0.003 0.000 0.197 13 K C 1.512 178.096 176.600 -0.027 0.000 1.025 13 K CA 0.497 56.576 56.287 -0.347 0.000 1.104 13 K CB 0.995 33.099 32.500 -0.658 0.000 0.855 13 K HN 1.321 nan 8.250 nan 0.000 0.531 14 G N 2.193 110.975 108.800 -0.030 0.000 2.601 14 G HA2 -0.322 3.640 3.960 0.003 0.000 0.252 14 G HA3 -0.322 3.640 3.960 0.003 0.000 0.252 14 G C -0.883 174.045 174.900 0.046 0.000 1.294 14 G CA -0.581 44.535 45.100 0.026 0.000 0.912 14 G HN 0.238 nan 8.290 nan 0.000 0.574 15 K N 0.214 120.647 120.400 0.056 0.000 2.310 15 K HA 0.446 4.767 4.320 0.003 0.000 0.290 15 K C -0.104 176.552 176.600 0.093 0.000 1.077 15 K CA -0.185 56.135 56.287 0.056 0.000 0.922 15 K CB 0.175 32.695 32.500 0.034 0.000 1.057 15 K HN 0.591 nan 8.250 nan 0.000 0.479 16 C N 1.242 120.605 119.300 0.105 0.000 2.435 16 C HA 0.544 5.006 4.460 0.003 0.000 0.333 16 C C 1.248 176.297 174.990 0.100 0.000 1.202 16 C CA -0.656 58.445 59.018 0.139 0.000 1.830 16 C CB 0.708 28.566 27.740 0.197 0.000 2.326 16 C HN 1.083 nan 8.230 nan 0.000 0.507 17 G N 2.150 111.009 108.800 0.098 0.000 2.273 17 G HA2 -0.226 3.736 3.960 0.003 0.000 0.280 17 G HA3 -0.226 3.736 3.960 0.003 0.000 0.280 17 G C -0.148 174.782 174.900 0.051 0.000 1.047 17 G CA -0.118 45.028 45.100 0.077 0.000 0.869 17 G HN 0.736 nan 8.290 nan 0.000 0.502 18 L N 0.149 121.394 121.223 0.036 0.000 2.461 18 L HA 0.270 4.612 4.340 0.003 0.000 0.272 18 L C -1.297 175.573 176.870 -0.000 0.000 1.197 18 L CA -1.796 53.053 54.840 0.015 0.000 0.836 18 L CB 0.378 42.440 42.059 0.005 0.000 1.105 18 L HN -0.007 nan 8.230 nan 0.000 0.477 19 P HA 0.021 nan 4.420 nan 0.000 0.266 19 P C -0.814 176.454 177.300 -0.054 0.000 1.195 19 P CA -0.005 63.089 63.100 -0.009 0.000 0.768 19 P CB 0.424 32.122 31.700 -0.003 0.000 0.838 20 E N 1.581 121.744 120.200 -0.061 0.000 2.349 20 E HA 0.314 4.666 4.350 0.003 0.000 0.265 20 E C -0.169 176.275 176.600 -0.261 0.000 1.064 20 E CA -0.394 55.880 56.400 -0.211 0.000 0.886 20 E CB 0.570 30.107 29.700 -0.272 0.000 1.036 20 E HN 0.354 nan 8.360 nan 0.000 0.413 21 I N 2.290 122.587 120.570 -0.454 0.000 2.404 21 I HA 0.289 4.461 4.170 0.003 0.000 0.293 21 I C -0.875 174.913 176.117 -0.547 0.000 0.992 21 I CA -0.530 60.527 61.300 -0.405 0.000 1.149 21 I CB 0.851 38.493 38.000 -0.596 0.000 1.315 21 I HN 0.337 nan 8.210 nan 0.000 0.446 22 F N 3.601 123.505 119.950 -0.077 0.000 2.445 22 F HA 0.338 4.866 4.527 0.002 0.000 0.348 22 F C 0.047 175.853 175.800 0.010 0.000 1.125 22 F CA -0.923 57.062 58.000 -0.026 0.000 0.983 22 F CB 1.076 40.061 39.000 -0.024 0.000 1.198 22 F HN 0.356 nan 8.300 nan 0.000 0.436 23 D N 4.887 125.398 120.400 0.184 0.000 2.424 23 D HA 0.165 4.806 4.640 0.003 0.000 0.244 23 D C -2.107 174.279 176.300 0.144 0.000 1.134 23 D CA -1.005 53.086 54.000 0.152 0.000 0.881 23 D CB 0.757 41.645 40.800 0.146 0.000 1.191 23 D HN 0.162 nan 8.370 nan 0.000 0.445 24 P HA 0.039 nan 4.420 nan 0.000 0.269 24 P C -1.867 175.489 177.300 0.093 0.000 1.217 24 P CA -0.889 62.266 63.100 0.092 0.000 0.783 24 P CB 0.027 31.769 31.700 0.071 0.000 0.898 25 P HA -0.209 nan 4.420 nan 0.000 0.214 25 P C 1.438 178.793 177.300 0.092 0.000 1.163 25 P CA 1.436 64.588 63.100 0.085 0.000 0.889 25 P CB -0.071 31.670 31.700 0.069 0.000 0.790 26 E N -0.627 119.623 120.200 0.084 0.000 2.077 26 E HA -0.220 4.132 4.350 0.003 0.000 0.193 26 E C 2.110 178.768 176.600 0.097 0.000 0.989 26 E CA 1.245 57.699 56.400 0.089 0.000 0.800 26 E CB -0.966 28.776 29.700 0.070 0.000 0.746 26 E HN 0.553 nan 8.360 nan 0.000 0.452 27 E N -0.238 120.015 120.200 0.088 0.000 2.051 27 E HA -0.189 4.163 4.350 0.003 0.000 0.192 27 E C 2.240 178.901 176.600 0.100 0.000 0.991 27 E CA 1.224 57.677 56.400 0.089 0.000 0.799 27 E CB -0.174 29.576 29.700 0.083 0.000 0.748 27 E HN 0.250 nan 8.360 nan 0.000 0.449 28 L N 1.552 122.837 121.223 0.104 0.000 2.017 28 L HA -0.193 4.149 4.340 0.003 0.000 0.208 28 L C 1.995 178.936 176.870 0.117 0.000 1.073 28 L CA 1.956 56.856 54.840 0.101 0.000 0.745 28 L CB -0.337 41.784 42.059 0.103 0.000 0.894 28 L HN 0.134 nan 8.230 nan 0.000 0.432 29 E N -0.844 119.441 120.200 0.143 0.000 2.118 29 E HA -0.291 4.060 4.350 0.003 0.000 0.195 29 E C 2.311 179.086 176.600 0.292 0.000 0.992 29 E CA 1.327 57.852 56.400 0.208 0.000 0.804 29 E CB -0.166 29.665 29.700 0.218 0.000 0.741 29 E HN 0.435 nan 8.360 nan 0.000 0.458 30 R N 1.291 121.923 120.500 0.221 0.000 2.075 30 R HA -0.112 4.230 4.340 0.003 0.000 0.232 30 R C 2.020 178.440 176.300 0.199 0.000 1.126 30 R CA 1.385 57.610 56.100 0.209 0.000 0.963 30 R CB 0.121 30.497 30.300 0.126 0.000 0.858 30 R HN -0.041 nan 8.270 nan 0.000 0.435 31 K N -0.252 120.233 120.400 0.142 0.000 2.057 31 K HA -0.076 4.245 4.320 0.003 0.000 0.207 31 K C 1.942 178.604 176.600 0.103 0.000 1.049 31 K CA 1.512 57.860 56.287 0.101 0.000 0.931 31 K CB 0.052 32.588 32.500 0.061 0.000 0.714 31 K HN 0.057 nan 8.250 nan 0.000 0.440 32 V N -0.303 119.676 119.914 0.108 0.000 2.515 32 V HA -0.199 3.922 4.120 0.003 0.000 0.250 32 V C 1.727 177.884 176.094 0.106 0.000 1.058 32 V CA 1.405 63.743 62.300 0.064 0.000 1.064 32 V CB -0.501 31.326 31.823 0.007 0.000 0.675 32 V HN 0.420 nan 8.190 nan 0.000 0.461 33 W N 0.448 121.813 121.300 0.108 0.000 2.363 33 W HA -0.168 4.494 4.660 0.003 0.000 0.296 33 W C 2.607 179.140 176.519 0.023 0.000 1.212 33 W CA 1.470 58.810 57.345 -0.008 0.000 1.260 33 W CB 0.042 29.450 29.460 -0.087 0.000 1.131 33 W HN 0.212 nan 8.180 nan 0.000 0.530 34 E N 0.481 120.842 120.200 0.268 0.000 2.106 34 E HA -0.218 4.133 4.350 0.003 0.000 0.192 34 E C 1.930 178.595 176.600 0.107 0.000 0.984 34 E CA 1.242 57.744 56.400 0.171 0.000 0.806 34 E CB -0.625 29.145 29.700 0.117 0.000 0.750 34 E HN 0.165 nan 8.360 nan 0.000 0.458 35 L N 0.272 121.532 121.223 0.063 0.000 2.046 35 L HA -0.017 4.325 4.340 0.003 0.000 0.208 35 L C 2.167 179.002 176.870 -0.057 0.000 1.077 35 L CA 2.247 57.085 54.840 -0.003 0.000 0.747 35 L CB -1.037 41.011 42.059 -0.019 0.000 0.896 35 L HN 0.174 nan 8.230 nan 0.000 0.432 36 A N -0.322 122.440 122.820 -0.096 0.000 1.902 36 A HA -0.247 4.074 4.320 0.003 0.000 0.217 36 A C 2.558 179.971 177.584 -0.286 0.000 1.181 36 A CA 1.776 53.581 52.037 -0.385 0.000 0.623 36 A CB -0.690 18.022 19.000 -0.479 0.000 0.818 36 A HN 0.525 nan 8.150 nan 0.000 0.443 37 R N -0.295 120.306 120.500 0.168 0.000 2.083 37 R HA -0.100 4.241 4.340 0.003 0.000 0.237 37 R C 1.993 178.435 176.300 0.235 0.000 1.137 37 R CA 1.699 58.032 56.100 0.388 0.000 0.951 37 R CB -0.426 30.056 30.300 0.304 0.000 0.851 37 R HN 0.535 nan 8.270 nan 0.000 0.434 38 L N 0.202 121.488 121.223 0.106 0.000 2.046 38 L HA -0.158 4.184 4.340 0.003 0.000 0.208 38 L C 2.480 179.374 176.870 0.041 0.000 1.077 38 L CA 0.891 55.768 54.840 0.061 0.000 0.747 38 L CB -0.346 41.723 42.059 0.016 0.000 0.896 38 L HN 0.077 nan 8.230 nan 0.000 0.432 39 V N -1.286 118.612 119.914 -0.025 0.000 2.295 39 V HA -0.266 3.855 4.120 0.003 0.000 0.246 39 V C 2.290 178.418 176.094 0.057 0.000 1.049 39 V CA 1.663 63.935 62.300 -0.046 0.000 1.024 39 V CB -0.601 31.135 31.823 -0.145 0.000 0.648 39 V HN 0.512 nan 8.190 nan 0.000 0.447 40 W N 0.403 121.748 121.300 0.074 0.000 2.342 40 W HA -0.145 4.517 4.660 0.003 0.000 0.297 40 W C 2.508 179.059 176.519 0.053 0.000 1.213 40 W CA 1.394 58.781 57.345 0.069 0.000 1.251 40 W CB -0.795 28.714 29.460 0.082 0.000 1.136 40 W HN 0.385 nan 8.180 nan 0.000 0.526 41 Q N -0.579 119.384 119.800 0.273 0.000 2.389 41 Q HA 0.015 4.357 4.340 0.003 0.000 0.204 41 Q C 0.618 176.684 176.000 0.110 0.000 0.944 41 Q CA 0.402 56.303 55.803 0.163 0.000 0.908 41 Q CB 0.066 28.885 28.738 0.135 0.000 1.002 41 Q HN -0.094 nan 8.270 nan 0.000 0.493 42 S N 0.286 116.045 115.700 0.099 0.000 2.525 42 S HA 0.139 4.611 4.470 0.003 0.000 0.278 42 S C 0.813 175.454 174.600 0.069 0.000 1.234 42 S CA -0.560 57.678 58.200 0.064 0.000 1.058 42 S CB 1.621 64.843 63.200 0.036 0.000 0.983 42 S HN 0.209 nan 8.310 nan 0.000 0.495 43 S N 1.405 117.138 115.700 0.055 0.000 2.470 43 S HA 0.119 4.591 4.470 0.003 0.000 0.222 43 S C 0.773 175.404 174.600 0.052 0.000 1.024 43 S CA -0.242 57.990 58.200 0.054 0.000 0.931 43 S CB 0.203 63.429 63.200 0.043 0.000 0.791 43 S HN 0.528 nan 8.310 nan 0.000 0.513 44 S N 1.719 117.445 115.700 0.043 0.000 2.664 44 S HA 0.542 5.013 4.470 0.003 0.000 0.262 44 S C -0.930 173.692 174.600 0.036 0.000 1.229 44 S CA -0.534 57.693 58.200 0.045 0.000 1.151 44 S CB 0.593 63.814 63.200 0.034 0.000 1.054 44 S HN 0.124 nan 8.310 nan 0.000 0.483 45 V N 5.342 125.287 119.914 0.053 0.000 2.370 45 V HA 0.566 4.688 4.120 0.003 0.000 0.279 45 V C -0.199 175.923 176.094 0.047 0.000 1.029 45 V CA -0.632 61.675 62.300 0.011 0.000 0.870 45 V CB 1.547 33.382 31.823 0.020 0.000 0.984 45 V HN 0.609 nan 8.190 nan 0.000 0.451 46 V N 5.624 125.514 119.914 -0.041 0.000 2.448 46 V HA 0.522 4.643 4.120 0.003 0.000 0.295 46 V C -0.600 175.380 176.094 -0.189 0.000 1.025 46 V CA -0.473 61.813 62.300 -0.023 0.000 0.859 46 V CB 1.578 33.397 31.823 -0.007 0.000 0.988 46 V HN 0.665 nan 8.190 nan 0.000 0.431 47 F N 3.402 123.237 119.950 -0.191 0.000 2.422 47 F HA 0.562 5.090 4.527 0.002 0.000 0.333 47 F C 0.637 176.218 175.800 -0.365 0.000 1.095 47 F CA -0.424 57.467 58.000 -0.182 0.000 1.038 47 F CB 1.308 40.212 39.000 -0.161 0.000 1.156 47 F HN 0.451 nan 8.300 nan 0.000 0.483 48 H N 1.352 120.478 119.070 0.094 0.000 2.646 48 H HA 0.331 4.889 4.556 0.003 0.000 0.328 48 H C -0.478 174.871 175.328 0.035 0.000 0.998 48 H CA -0.601 55.469 56.048 0.036 0.000 1.225 48 H CB 1.641 31.416 29.762 0.022 0.000 1.457 48 H HN 0.615 nan 8.280 nan 0.000 0.505 49 T N 0.891 115.495 114.554 0.083 0.000 2.912 49 T HA 0.722 5.074 4.350 0.003 0.000 0.288 49 T C 0.578 175.325 174.700 0.078 0.000 1.030 49 T CA -0.923 61.224 62.100 0.078 0.000 1.020 49 T CB 2.484 71.407 68.868 0.090 0.000 1.056 49 T HN 0.602 nan 8.240 nan 0.000 0.480 50 G N -0.406 108.437 108.800 0.071 0.000 3.105 50 G HA2 0.621 4.582 3.960 0.003 0.000 0.277 50 G HA3 0.621 4.582 3.960 0.003 0.000 0.277 50 G C 0.897 175.847 174.900 0.083 0.000 1.375 50 G CA -0.482 44.671 45.100 0.089 0.000 0.962 50 G HN 1.002 nan 8.290 nan 0.000 0.541 51 A N -0.849 122.048 122.820 0.127 0.000 2.076 51 A HA 0.092 4.414 4.320 0.003 0.000 0.220 51 A C 2.444 180.037 177.584 0.014 0.000 1.160 51 A CA 2.414 54.504 52.037 0.087 0.000 0.653 51 A CB -0.866 18.205 19.000 0.118 0.000 0.801 51 A HN 1.269 nan 8.150 nan 0.000 0.455 52 G N 0.824 109.634 108.800 0.018 0.000 2.448 52 G HA2 -0.150 3.811 3.960 0.003 0.000 0.219 52 G HA3 -0.150 3.811 3.960 0.003 0.000 0.219 52 G C 1.396 176.286 174.900 -0.015 0.000 1.127 52 G CA 1.092 46.189 45.100 -0.006 0.000 0.766 52 G HN 0.952 nan 8.290 nan 0.000 0.552 53 I N -2.154 118.395 120.570 -0.036 0.000 3.291 53 I HA 0.220 4.391 4.170 0.003 0.000 0.279 53 I C 1.565 177.666 176.117 -0.025 0.000 1.294 53 I CA 0.901 62.144 61.300 -0.096 0.000 1.428 53 I CB 0.427 38.282 38.000 -0.242 0.000 1.070 53 I HN -0.059 nan 8.210 nan 0.000 0.478 54 S N 0.278 115.996 115.700 0.029 0.000 2.559 54 S HA 0.031 4.503 4.470 0.003 0.000 0.226 54 S C 1.795 176.383 174.600 -0.021 0.000 1.000 54 S CA 0.570 58.810 58.200 0.067 0.000 0.948 54 S CB 0.041 63.286 63.200 0.075 0.000 0.870 54 S HN 0.709 nan 8.310 nan 0.000 0.497 55 T N 0.623 115.154 114.554 -0.039 0.000 2.867 55 T HA 0.041 4.393 4.350 0.003 0.000 0.268 55 T C 1.823 176.490 174.700 -0.055 0.000 1.057 55 T CA 1.022 63.081 62.100 -0.069 0.000 1.136 55 T CB -0.390 68.445 68.868 -0.053 0.000 0.874 55 T HN 0.298 nan 8.240 nan 0.000 0.466 56 A N 1.682 124.485 122.820 -0.028 0.000 2.209 56 A HA 0.175 4.497 4.320 0.003 0.000 0.212 56 A C 2.400 179.949 177.584 -0.059 0.000 1.158 56 A CA 1.181 53.194 52.037 -0.040 0.000 0.742 56 A CB -0.697 18.286 19.000 -0.027 0.000 0.790 56 A HN 0.715 nan 8.150 nan 0.000 0.472 57 S N -2.672 112.988 115.700 -0.066 0.000 2.540 57 S HA 0.426 4.898 4.470 0.003 0.000 0.218 57 S C 1.227 175.774 174.600 -0.089 0.000 0.977 57 S CA 0.913 59.059 58.200 -0.090 0.000 0.918 57 S CB -0.013 63.114 63.200 -0.123 0.000 0.806 57 S HN 1.766 nan 8.310 nan 0.000 0.496 58 G N 1.159 109.901 108.800 -0.097 0.000 2.157 58 G HA2 -0.192 3.770 3.960 0.003 0.000 0.239 58 G HA3 -0.192 3.770 3.960 0.003 0.000 0.239 58 G C -0.126 174.658 174.900 -0.193 0.000 0.982 58 G CA 0.007 45.036 45.100 -0.118 0.000 0.650 58 G HN 0.580 nan 8.290 nan 0.000 0.527 59 I N 3.205 123.651 120.570 -0.207 0.000 2.304 59 I HA 0.313 4.485 4.170 0.003 0.000 0.291 59 I C -1.553 174.303 176.117 -0.434 0.000 1.018 59 I CA -2.389 58.712 61.300 -0.332 0.000 1.260 59 I CB 1.434 39.382 38.000 -0.087 0.000 1.390 59 I HN -0.086 nan 8.210 nan 0.000 0.475 60 P HA 0.063 nan 4.420 nan 0.000 0.272 60 P C -1.020 175.981 177.300 -0.499 0.000 1.223 60 P CA -0.249 62.532 63.100 -0.531 0.000 0.784 60 P CB 0.715 32.044 31.700 -0.618 0.000 0.923 61 D N 0.743 120.927 120.400 -0.361 0.000 2.403 61 D HA 0.125 4.767 4.640 0.003 0.000 0.278 61 D C 0.662 176.625 176.300 -0.561 0.000 1.230 61 D CA 0.006 53.789 54.000 -0.361 0.000 1.062 61 D CB -0.293 40.434 40.800 -0.122 0.000 1.119 61 D HN 0.255 nan 8.370 nan 0.000 0.557 62 F N -1.754 118.078 119.950 -0.197 0.000 2.514 62 F HA 0.335 4.864 4.527 0.003 0.000 0.281 62 F C 2.237 177.965 175.800 -0.122 0.000 1.060 62 F CA -0.079 57.697 58.000 -0.372 0.000 1.397 62 F CB 0.294 38.979 39.000 -0.524 0.000 1.129 62 F HN -0.018 nan 8.300 nan 0.000 0.620 63 R N 0.001 120.613 120.500 0.188 0.000 2.508 63 R HA 0.263 4.605 4.340 0.003 0.000 0.300 63 R C 0.887 177.254 176.300 0.112 0.000 0.970 63 R CA -0.089 56.130 56.100 0.199 0.000 1.102 63 R CB 0.450 30.888 30.300 0.230 0.000 1.246 63 R HN 0.166 nan 8.270 nan 0.000 0.539 64 G N 1.504 110.340 108.800 0.061 0.000 2.651 64 G HA2 0.096 4.057 3.960 0.003 0.000 0.260 64 G HA3 0.096 4.057 3.960 0.003 0.000 0.260 64 G C -1.714 173.219 174.900 0.057 0.000 1.216 64 G CA -1.074 44.044 45.100 0.029 0.000 0.913 64 G HN -0.169 nan 8.290 nan 0.000 0.535 65 P HA -0.120 nan 4.420 nan 0.000 0.217 65 P C 0.767 178.237 177.300 0.283 0.000 1.151 65 P CA 1.409 64.575 63.100 0.111 0.000 0.849 65 P CB 0.041 31.755 31.700 0.024 0.000 0.787 66 H N -1.940 117.123 119.070 -0.011 0.000 2.475 66 H HA 0.320 4.880 4.556 0.007 0.000 0.276 66 H C 1.030 176.313 175.328 -0.076 0.000 1.126 66 H CA -0.855 55.173 56.048 -0.034 0.000 1.023 66 H CB 0.241 29.976 29.762 -0.045 0.000 1.669 66 H HN 0.074 nan 8.280 nan 0.000 0.573 67 G N 0.379 109.208 108.800 0.048 0.000 2.614 67 G HA2 0.069 4.031 3.960 0.003 0.000 0.239 67 G HA3 0.069 4.031 3.960 0.003 0.000 0.239 67 G C 1.245 176.108 174.900 -0.061 0.000 1.240 67 G CA -0.401 44.666 45.100 -0.054 0.000 0.842 67 G HN 0.130 nan 8.290 nan 0.000 0.584 68 V N 0.769 120.549 119.914 -0.223 0.000 2.252 68 V HA -0.249 3.873 4.120 0.003 0.000 0.249 68 V C 2.339 178.524 176.094 0.152 0.000 1.056 68 V CA 2.160 64.360 62.300 -0.168 0.000 1.022 68 V CB -0.935 30.614 31.823 -0.456 0.000 0.641 68 V HN 0.863 nan 8.190 nan 0.000 0.445 69 W N -0.078 121.353 121.300 0.218 0.000 2.418 69 W HA -0.131 4.529 4.660 -0.000 0.000 0.292 69 W C 2.636 179.226 176.519 0.118 0.000 1.213 69 W CA 0.734 58.193 57.345 0.191 0.000 1.283 69 W CB -0.844 28.751 29.460 0.225 0.000 1.119 69 W HN 0.147 nan 8.180 nan 0.000 0.542 70 T N 1.031 115.770 114.554 0.308 0.000 2.652 70 T HA -0.242 4.109 4.350 0.003 0.000 0.267 70 T C 1.851 176.633 174.700 0.137 0.000 1.039 70 T CA 1.515 63.728 62.100 0.190 0.000 1.153 70 T CB -0.413 68.543 68.868 0.147 0.000 0.863 70 T HN -0.079 nan 8.240 nan 0.000 0.428 71 M N 1.187 120.851 119.600 0.106 0.000 2.159 71 M HA -0.033 4.449 4.480 0.003 0.000 0.263 71 M C 2.279 178.629 176.300 0.083 0.000 1.063 71 M CA 1.241 56.574 55.300 0.054 0.000 1.110 71 M CB -1.217 31.388 32.600 0.008 0.000 1.374 71 M HN 0.382 nan 8.290 nan 0.000 0.411 72 E N 0.485 120.773 120.200 0.147 0.000 2.058 72 E HA -0.216 4.135 4.350 0.003 0.000 0.194 72 E C 1.793 178.458 176.600 0.109 0.000 0.997 72 E CA 1.397 57.889 56.400 0.154 0.000 0.801 72 E CB 0.094 29.946 29.700 0.253 0.000 0.746 72 E HN 0.574 nan 8.360 nan 0.000 0.450 73 E N -0.221 120.048 120.200 0.115 0.000 2.150 73 E HA -0.128 4.224 4.350 0.003 0.000 0.193 73 E C 2.066 178.699 176.600 0.055 0.000 0.985 73 E CA 0.508 56.954 56.400 0.076 0.000 0.814 73 E CB 0.048 29.798 29.700 0.083 0.000 0.752 73 E HN 0.158 nan 8.360 nan 0.000 0.466 74 R N -0.356 120.177 120.500 0.055 0.000 2.299 74 R HA 0.028 4.370 4.340 0.003 0.000 0.197 74 R C 1.057 177.372 176.300 0.024 0.000 0.971 74 R CA 0.699 56.820 56.100 0.035 0.000 1.030 74 R CB 0.470 30.787 30.300 0.027 0.000 0.932 74 R HN 0.258 nan 8.270 nan 0.000 0.477 75 G N 1.343 110.162 108.800 0.031 0.000 2.147 75 G HA2 -0.249 3.713 3.960 0.003 0.000 0.244 75 G HA3 -0.249 3.713 3.960 0.003 0.000 0.244 75 G C 0.027 174.937 174.900 0.017 0.000 1.005 75 G CA 0.129 45.244 45.100 0.025 0.000 0.713 75 G HN 0.175 nan 8.290 nan 0.000 0.515 76 L N -0.990 120.241 121.223 0.013 0.000 2.293 76 L HA 0.975 5.316 4.340 0.003 0.000 0.264 76 L C 0.593 177.469 176.870 0.010 0.000 1.029 76 L CA -0.853 53.982 54.840 -0.007 0.000 0.897 76 L CB 1.683 43.713 42.059 -0.049 0.000 1.497 76 L HN 0.381 nan 8.230 nan 0.000 0.495 77 A N 0.176 122.992 122.820 -0.007 0.000 2.386 77 A HA 0.826 5.148 4.320 0.003 0.000 0.311 77 A C -2.654 174.925 177.584 -0.009 0.000 1.068 77 A CA -1.389 50.659 52.037 0.018 0.000 0.743 77 A CB 1.029 20.047 19.000 0.029 0.000 1.258 77 A HN 0.384 nan 8.150 nan 0.000 0.429 78 P HA 0.382 nan 4.420 nan 0.000 0.272 78 P C -0.961 176.317 177.300 -0.037 0.000 1.230 78 P CA -0.203 62.863 63.100 -0.057 0.000 0.788 78 P CB 0.827 32.471 31.700 -0.093 0.000 0.949 79 K N 1.299 121.628 120.400 -0.118 0.000 2.345 79 K HA 0.514 4.836 4.320 0.003 0.000 0.255 79 K C -1.614 174.863 176.600 -0.204 0.000 0.934 79 K CA -0.460 55.788 56.287 -0.065 0.000 0.801 79 K CB 0.533 33.008 32.500 -0.040 0.000 1.137 79 K HN 0.168 nan 8.250 nan 0.000 0.424 80 F N 2.818 122.702 119.950 -0.109 0.000 2.415 80 F HA 0.276 4.804 4.527 0.001 0.000 0.348 80 F C 0.633 176.359 175.800 -0.124 0.000 1.119 80 F CA -0.314 57.592 58.000 -0.157 0.000 1.069 80 F CB 1.703 40.568 39.000 -0.224 0.000 1.124 80 F HN 0.620 nan 8.300 nan 0.000 0.472 81 D N 1.409 121.807 120.400 -0.002 0.000 2.368 81 D HA 0.066 4.708 4.640 0.003 0.000 0.218 81 D C 0.504 176.797 176.300 -0.013 0.000 1.112 81 D CA 0.535 54.525 54.000 -0.015 0.000 0.834 81 D CB 0.821 41.594 40.800 -0.045 0.000 0.953 81 D HN 0.481 nan 8.370 nan 0.000 0.505 82 T N -0.593 113.961 114.554 0.000 0.000 2.749 82 T HA 0.277 4.628 4.350 0.003 0.000 0.310 82 T C -0.921 173.727 174.700 -0.087 0.000 1.496 82 T CA -0.546 61.535 62.100 -0.031 0.000 1.006 82 T CB 1.606 70.448 68.868 -0.043 0.000 1.457 82 T HN 0.005 nan 8.240 nan 0.000 0.497 83 T N 0.269 114.767 114.554 -0.095 0.000 2.881 83 T HA 0.537 4.889 4.350 0.003 0.000 0.278 83 T C 0.979 175.606 174.700 -0.122 0.000 0.982 83 T CA -0.500 61.506 62.100 -0.157 0.000 0.989 83 T CB 0.525 69.368 68.868 -0.042 0.000 1.058 83 T HN 0.417 nan 8.240 nan 0.000 0.529 84 F N 0.393 120.357 119.950 0.024 0.000 2.293 84 F HA 0.114 4.643 4.527 0.003 0.000 0.300 84 F C 2.450 178.439 175.800 0.315 0.000 1.086 84 F CA 0.868 58.942 58.000 0.125 0.000 1.375 84 F CB -0.621 38.385 39.000 0.009 0.000 1.045 84 F HN 0.593 nan 8.300 nan 0.000 0.516 85 E N -0.373 120.076 120.200 0.415 0.000 2.158 85 E HA -0.109 4.243 4.350 0.003 0.000 0.191 85 E C 2.188 178.925 176.600 0.230 0.000 0.982 85 E CA 1.285 57.924 56.400 0.399 0.000 0.823 85 E CB -0.261 29.614 29.700 0.291 0.000 0.766 85 E HN 0.305 nan 8.360 nan 0.000 0.468 86 S N -0.129 115.661 115.700 0.150 0.000 2.524 86 S HA 0.314 4.786 4.470 0.003 0.000 0.216 86 S C 1.066 175.707 174.600 0.069 0.000 0.987 86 S CA -0.136 58.125 58.200 0.101 0.000 0.909 86 S CB 0.184 63.419 63.200 0.059 0.000 0.781 86 S HN 0.176 nan 8.310 nan 0.000 0.521 87 A N 2.737 125.588 122.820 0.052 0.000 2.477 87 A HA 0.493 4.815 4.320 0.003 0.000 0.246 87 A C 0.542 178.038 177.584 -0.146 0.000 1.078 87 A CA -0.646 51.370 52.037 -0.036 0.000 0.770 87 A CB 0.012 19.002 19.000 -0.015 0.000 1.011 87 A HN 0.764 nan 8.150 nan 0.000 0.494 88 R N 2.207 122.550 120.500 -0.260 0.000 2.604 88 R HA 0.670 5.012 4.340 0.003 0.000 0.287 88 R C -3.089 172.790 176.300 -0.701 0.000 0.970 88 R CA -1.911 53.830 56.100 -0.598 0.000 0.946 88 R CB 0.480 30.556 30.300 -0.373 0.000 1.127 88 R HN 0.338 nan 8.270 nan 0.000 0.473 89 P HA -0.004 nan 4.420 nan 0.000 0.268 89 P C -0.220 176.810 177.300 -0.451 0.000 1.205 89 P CA -0.082 62.490 63.100 -0.879 0.000 0.771 89 P CB 0.824 31.979 31.700 -0.908 0.000 0.858 90 T N -0.503 113.967 114.554 -0.140 0.000 2.732 90 T HA 0.067 4.419 4.350 0.003 0.000 0.287 90 T C 1.265 175.962 174.700 -0.005 0.000 0.993 90 T CA -0.174 61.926 62.100 -0.000 0.000 0.966 90 T CB 0.230 69.161 68.868 0.105 0.000 1.047 90 T HN 0.366 nan 8.240 nan 0.000 0.527 91 Q N -0.283 119.502 119.800 -0.025 0.000 2.170 91 Q HA -0.084 4.258 4.340 0.003 0.000 0.203 91 Q C 2.505 178.478 176.000 -0.044 0.000 0.976 91 Q CA 1.831 57.614 55.803 -0.034 0.000 0.858 91 Q CB -0.519 28.195 28.738 -0.040 0.000 0.907 91 Q HN 0.791 nan 8.270 nan 0.000 0.433 92 T N -0.300 114.218 114.554 -0.060 0.000 2.737 92 T HA -0.151 4.200 4.350 0.003 0.000 0.265 92 T C 1.278 175.887 174.700 -0.152 0.000 1.038 92 T CA 1.527 63.550 62.100 -0.127 0.000 1.144 92 T CB -0.287 68.482 68.868 -0.166 0.000 0.866 92 T HN 0.406 nan 8.240 nan 0.000 0.434 93 H N 0.518 119.513 119.070 -0.124 0.000 2.352 93 H HA -0.001 4.557 4.556 0.002 0.000 0.299 93 H C 2.227 177.517 175.328 -0.063 0.000 1.097 93 H CA 1.411 57.389 56.048 -0.116 0.000 1.311 93 H CB -0.117 29.510 29.762 -0.225 0.000 1.377 93 H HN 0.154 nan 8.280 nan 0.000 0.504 94 M N -0.166 119.464 119.600 0.050 0.000 2.254 94 M HA 0.065 4.547 4.480 0.003 0.000 0.265 94 M C 2.508 178.814 176.300 0.010 0.000 1.066 94 M CA 0.974 56.296 55.300 0.038 0.000 1.123 94 M CB -0.945 31.670 32.600 0.024 0.000 1.388 94 M HN 0.360 nan 8.290 nan 0.000 0.425 95 A N 0.399 123.195 122.820 -0.040 0.000 1.898 95 A HA -0.084 4.238 4.320 0.003 0.000 0.216 95 A C 2.307 179.823 177.584 -0.114 0.000 1.181 95 A CA 1.158 53.147 52.037 -0.081 0.000 0.620 95 A CB -0.840 18.090 19.000 -0.116 0.000 0.819 95 A HN 0.457 nan 8.150 nan 0.000 0.442 96 L N -0.572 120.561 121.223 -0.149 0.000 2.083 96 L HA -0.154 4.188 4.340 0.003 0.000 0.209 96 L C 2.506 179.435 176.870 0.099 0.000 1.083 96 L CA 0.900 55.627 54.840 -0.189 0.000 0.752 96 L CB -0.618 41.257 42.059 -0.307 0.000 0.899 96 L HN 0.233 nan 8.230 nan 0.000 0.433 97 V N -0.279 119.739 119.914 0.172 0.000 2.255 97 V HA -0.346 3.776 4.120 0.003 0.000 0.247 97 V C 2.514 178.627 176.094 0.032 0.000 1.051 97 V CA 2.119 64.525 62.300 0.176 0.000 1.018 97 V CB -0.469 31.445 31.823 0.153 0.000 0.641 97 V HN 0.451 nan 8.190 nan 0.000 0.445 98 Q N -0.201 119.607 119.800 0.014 0.000 2.084 98 Q HA -0.146 4.196 4.340 0.003 0.000 0.202 98 Q C 2.039 178.029 176.000 -0.017 0.000 0.978 98 Q CA 1.828 57.627 55.803 -0.008 0.000 0.844 98 Q CB -0.422 28.310 28.738 -0.009 0.000 0.898 98 Q HN 0.625 nan 8.270 nan 0.000 0.426 99 L N 0.444 121.649 121.223 -0.030 0.000 2.042 99 L HA -0.184 4.157 4.340 0.003 0.000 0.210 99 L C 2.621 179.495 176.870 0.007 0.000 1.076 99 L CA 1.499 56.327 54.840 -0.020 0.000 0.749 99 L CB -0.581 41.433 42.059 -0.075 0.000 0.893 99 L HN 0.359 nan 8.230 nan 0.000 0.432 100 E N 0.865 121.064 120.200 -0.003 0.000 2.047 100 E HA -0.214 4.138 4.350 0.003 0.000 0.191 100 E C 2.289 178.838 176.600 -0.085 0.000 0.987 100 E CA 1.320 57.684 56.400 -0.061 0.000 0.799 100 E CB 0.003 29.543 29.700 -0.265 0.000 0.752 100 E HN 0.370 nan 8.360 nan 0.000 0.449 101 R N 0.064 120.512 120.500 -0.087 0.000 2.117 101 R HA -0.143 4.198 4.340 0.003 0.000 0.243 101 R C 2.292 178.574 176.300 -0.029 0.000 1.143 101 R CA 1.716 57.776 56.100 -0.066 0.000 0.968 101 R CB -0.312 29.959 30.300 -0.048 0.000 0.863 101 R HN 0.225 nan 8.270 nan 0.000 0.444 102 V N -3.159 116.750 119.914 -0.007 0.000 3.596 102 V HA 0.404 4.526 4.120 0.003 0.000 0.289 102 V C 0.901 177.013 176.094 0.029 0.000 1.336 102 V CA 0.432 62.742 62.300 0.016 0.000 1.137 102 V CB 0.103 31.945 31.823 0.030 0.000 0.966 102 V HN 0.428 nan 8.190 nan 0.000 0.428 103 G N 1.000 109.812 108.800 0.021 0.000 2.147 103 G HA2 -0.256 3.705 3.960 0.003 0.000 0.244 103 G HA3 -0.256 3.705 3.960 0.003 0.000 0.244 103 G C 0.334 175.272 174.900 0.063 0.000 1.005 103 G CA 0.608 45.729 45.100 0.036 0.000 0.713 103 G HN 0.578 nan 8.290 nan 0.000 0.515 104 L N -0.835 120.432 121.223 0.073 0.000 2.607 104 L HA 0.516 4.858 4.340 0.003 0.000 0.228 104 L C 0.921 177.882 176.870 0.152 0.000 1.123 104 L CA 0.152 55.053 54.840 0.101 0.000 0.890 104 L CB 0.524 42.635 42.059 0.087 0.000 1.103 104 L HN 0.341 nan 8.230 nan 0.000 0.468 105 L N -0.468 120.843 121.223 0.146 0.000 2.441 105 L HA 0.333 4.675 4.340 0.003 0.000 0.270 105 L C 0.710 177.682 176.870 0.171 0.000 0.973 105 L CA -0.487 54.484 54.840 0.219 0.000 0.842 105 L CB 1.593 43.774 42.059 0.203 0.000 1.239 105 L HN -0.125 nan 8.230 nan 0.000 0.406 106 R N 4.183 124.793 120.500 0.183 0.000 2.066 106 R HA 0.240 4.581 4.340 0.003 0.000 0.224 106 R C -0.657 175.811 176.300 0.279 0.000 1.122 106 R CA 1.471 57.679 56.100 0.179 0.000 0.974 106 R CB 0.097 30.483 30.300 0.144 0.000 0.871 106 R HN 0.509 nan 8.270 nan 0.000 0.435 107 F N -1.307 118.699 119.950 0.092 0.000 2.668 107 F HA 0.483 5.012 4.527 0.003 0.000 0.309 107 F C -1.929 173.889 175.800 0.030 0.000 1.117 107 F CA -1.406 56.638 58.000 0.072 0.000 0.951 107 F CB 1.578 40.583 39.000 0.009 0.000 1.323 107 F HN -0.144 nan 8.300 nan 0.000 0.451 108 L N 4.769 125.660 121.223 -0.553 0.000 2.372 108 L HA 0.730 5.072 4.340 0.003 0.000 0.274 108 L C -1.750 174.829 176.870 -0.484 0.000 0.988 108 L CA -0.615 53.921 54.840 -0.506 0.000 0.833 108 L CB 1.599 43.132 42.059 -0.877 0.000 1.236 108 L HN 0.338 nan 8.230 nan 0.000 0.410 109 V N 3.964 123.725 119.914 -0.255 0.000 2.347 109 V HA 0.656 4.777 4.120 0.003 0.000 0.280 109 V C 0.116 176.141 176.094 -0.116 0.000 1.021 109 V CA -0.292 61.952 62.300 -0.093 0.000 0.847 109 V CB 1.161 32.990 31.823 0.010 0.000 0.990 109 V HN 0.835 nan 8.190 nan 0.000 0.444 110 S N 3.023 118.654 115.700 -0.114 0.000 2.526 110 S HA 0.446 4.917 4.470 0.003 0.000 0.293 110 S C 0.326 174.856 174.600 -0.117 0.000 1.092 110 S CA -0.562 57.596 58.200 -0.070 0.000 0.980 110 S CB 2.100 65.295 63.200 -0.007 0.000 1.048 110 S HN 0.781 nan 8.310 nan 0.000 0.483 111 Q N 1.586 121.304 119.800 -0.137 0.000 2.319 111 Q HA 0.214 4.556 4.340 0.003 0.000 0.202 111 Q C -0.430 175.544 176.000 -0.043 0.000 0.896 111 Q CA -0.051 55.541 55.803 -0.351 0.000 0.942 111 Q CB 0.194 28.795 28.738 -0.229 0.000 1.083 111 Q HN 0.497 nan 8.270 nan 0.000 0.510 112 N N 0.808 119.541 118.700 0.055 0.000 2.497 112 N HA -0.005 4.737 4.740 0.003 0.000 0.271 112 N C 0.638 176.214 175.510 0.112 0.000 1.142 112 N CA 0.030 53.155 53.050 0.126 0.000 0.965 112 N CB 1.671 40.230 38.487 0.119 0.000 1.077 112 N HN -0.003 nan 8.380 nan 0.000 0.462 113 V N -1.247 118.739 119.914 0.119 0.000 3.621 113 V HA 0.065 4.187 4.120 0.003 0.000 0.285 113 V C 0.982 177.085 176.094 0.014 0.000 1.346 113 V CA 0.309 62.643 62.300 0.057 0.000 1.104 113 V CB -0.377 31.459 31.823 0.021 0.000 0.913 113 V HN 0.508 nan 8.190 nan 0.000 0.432 114 D N 1.821 122.273 120.400 0.085 0.000 2.309 114 D HA 0.065 4.707 4.640 0.003 0.000 0.212 114 D C 1.810 178.269 176.300 0.265 0.000 0.968 114 D CA 1.153 55.254 54.000 0.167 0.000 0.882 114 D CB -0.604 40.352 40.800 0.259 0.000 0.918 114 D HN 0.898 nan 8.370 nan 0.000 0.503 115 G N -0.146 108.769 108.800 0.192 0.000 2.153 115 G HA2 -0.338 3.624 3.960 0.003 0.000 0.252 115 G HA3 -0.338 3.624 3.960 0.003 0.000 0.252 115 G C 0.865 175.758 174.900 -0.012 0.000 0.994 115 G CA 0.600 45.810 45.100 0.184 0.000 0.698 115 G HN 0.441 nan 8.290 nan 0.000 0.521 116 L N -0.732 120.431 121.223 -0.100 0.000 2.179 116 L HA 0.059 4.401 4.340 0.003 0.000 0.208 116 L C 2.686 179.407 176.870 -0.247 0.000 1.096 116 L CA 1.035 55.675 54.840 -0.333 0.000 0.779 116 L CB -0.386 41.243 42.059 -0.716 0.000 0.922 116 L HN 0.287 nan 8.230 nan 0.000 0.443 117 H N -0.614 118.455 119.070 -0.002 0.000 2.321 117 H HA -0.115 4.443 4.556 0.003 0.000 0.300 117 H C 2.430 177.789 175.328 0.051 0.000 1.087 117 H CA 1.659 57.714 56.048 0.012 0.000 1.319 117 H CB -0.214 29.475 29.762 -0.121 0.000 1.379 117 H HN 0.116 nan 8.280 nan 0.000 0.501 118 V N 1.122 121.128 119.914 0.154 0.000 2.295 118 V HA -0.253 3.868 4.120 0.003 0.000 0.246 118 V C 2.489 178.633 176.094 0.082 0.000 1.049 118 V CA 1.857 64.225 62.300 0.114 0.000 1.024 118 V CB -0.386 31.480 31.823 0.072 0.000 0.648 118 V HN 0.309 nan 8.190 nan 0.000 0.447 119 R N 0.764 121.272 120.500 0.013 0.000 2.189 119 R HA -0.092 4.249 4.340 0.003 0.000 0.223 119 R C 2.393 178.863 176.300 0.283 0.000 1.092 119 R CA 1.317 57.455 56.100 0.063 0.000 0.989 119 R CB -0.406 29.853 30.300 -0.068 0.000 0.876 119 R HN 0.700 nan 8.270 nan 0.000 0.457 120 S N -0.761 115.025 115.700 0.142 0.000 2.515 120 S HA 0.039 4.511 4.470 0.003 0.000 0.231 120 S C 1.436 176.214 174.600 0.297 0.000 0.987 120 S CA 0.574 58.883 58.200 0.181 0.000 0.936 120 S CB 0.346 63.569 63.200 0.039 0.000 0.766 120 S HN 0.481 nan 8.310 nan 0.000 0.528 121 G N 0.308 109.244 108.800 0.227 0.000 2.131 121 G HA2 -0.245 3.716 3.960 0.003 0.000 0.223 121 G HA3 -0.245 3.716 3.960 0.003 0.000 0.223 121 G C -0.193 174.776 174.900 0.115 0.000 0.990 121 G CA -0.126 45.061 45.100 0.145 0.000 0.671 121 G HN 0.575 nan 8.290 nan 0.000 0.521 122 F N 3.260 123.232 119.950 0.036 0.000 2.495 122 F HA 0.494 5.023 4.527 0.003 0.000 0.365 122 F C -1.199 174.582 175.800 -0.033 0.000 1.090 122 F CA -1.722 56.273 58.000 -0.009 0.000 1.235 122 F CB 0.822 39.813 39.000 -0.015 0.000 1.119 122 F HN 0.016 nan 8.300 nan 0.000 0.562 123 P HA 0.058 nan 4.420 nan 0.000 0.267 123 P C -0.175 177.094 177.300 -0.051 0.000 1.209 123 P CA 0.098 63.054 63.100 -0.239 0.000 0.763 123 P CB 0.725 32.224 31.700 -0.334 0.000 0.816 124 R N 2.407 122.917 120.500 0.016 0.000 2.152 124 R HA -0.122 4.220 4.340 0.003 0.000 0.232 124 R C 1.377 177.699 176.300 0.037 0.000 1.117 124 R CA 1.688 57.818 56.100 0.050 0.000 0.981 124 R CB -0.368 29.955 30.300 0.038 0.000 0.870 124 R HN 0.586 nan 8.270 nan 0.000 0.451 125 D N 0.354 120.767 120.400 0.022 0.000 2.371 125 D HA -0.117 4.525 4.640 0.003 0.000 0.221 125 D C 0.852 177.221 176.300 0.115 0.000 0.986 125 D CA 0.856 54.895 54.000 0.066 0.000 0.899 125 D CB 0.002 40.830 40.800 0.046 0.000 0.902 125 D HN 0.124 nan 8.370 nan 0.000 0.530 126 K N -0.544 119.853 120.400 -0.005 0.000 2.414 126 K HA 0.224 4.545 4.320 0.003 0.000 0.204 126 K C -0.368 175.824 176.600 -0.680 0.000 1.026 126 K CA -0.475 55.725 56.287 -0.145 0.000 1.108 126 K CB 0.925 33.382 32.500 -0.072 0.000 0.855 126 K HN 0.056 nan 8.250 nan 0.000 0.517 127 L N 0.470 121.423 121.223 -0.450 0.000 2.385 127 L HA 0.539 4.881 4.340 0.003 0.000 0.273 127 L C -1.539 175.197 176.870 -0.223 0.000 0.990 127 L CA -0.634 53.924 54.840 -0.470 0.000 0.821 127 L CB 1.769 43.751 42.059 -0.128 0.000 1.279 127 L HN -0.019 nan 8.230 nan 0.000 0.412 128 A N 4.285 127.017 122.820 -0.147 0.000 2.267 128 A HA 0.614 4.936 4.320 0.003 0.000 0.315 128 A C -0.576 177.013 177.584 0.007 0.000 1.297 128 A CA -0.499 51.603 52.037 0.109 0.000 0.865 128 A CB 0.291 19.489 19.000 0.330 0.000 1.165 128 A HN 0.723 nan 8.150 nan 0.000 0.513 129 E N 3.907 124.119 120.200 0.020 0.000 2.079 129 E HA 0.194 4.546 4.350 0.003 0.000 0.252 129 E C 0.354 176.964 176.600 0.016 0.000 0.992 129 E CA -0.272 56.134 56.400 0.010 0.000 0.829 129 E CB 0.658 30.381 29.700 0.039 0.000 1.158 129 E HN 0.734 nan 8.360 nan 0.000 0.435 130 L N 0.623 121.823 121.223 -0.040 0.000 2.131 130 L HA -0.182 4.160 4.340 0.003 0.000 0.210 130 L C 1.517 178.459 176.870 0.120 0.000 1.092 130 L CA 1.413 56.242 54.840 -0.017 0.000 0.759 130 L CB -0.370 41.609 42.059 -0.133 0.000 0.903 130 L HN 0.569 nan 8.230 nan 0.000 0.435 131 H N -1.283 117.796 119.070 0.015 0.000 2.652 131 H HA 0.355 4.913 4.556 0.003 0.000 0.274 131 H C 0.945 176.263 175.328 -0.017 0.000 1.021 131 H CA -0.053 55.985 56.048 -0.017 0.000 1.187 131 H CB 0.701 30.437 29.762 -0.044 0.000 1.505 131 H HN 0.369 nan 8.280 nan 0.000 0.530 132 G N 1.229 110.093 108.800 0.106 0.000 2.498 132 G HA2 -0.205 3.756 3.960 0.003 0.000 0.651 132 G HA3 -0.205 3.756 3.960 0.003 0.000 0.651 132 G C -1.558 173.377 174.900 0.059 0.000 1.284 132 G CA -0.696 44.442 45.100 0.064 0.000 0.950 132 G HN 0.312 nan 8.290 nan 0.000 0.511 133 N N -0.188 118.541 118.700 0.049 0.000 2.478 133 N HA 0.358 5.100 4.740 0.003 0.000 0.291 133 N C 1.354 176.880 175.510 0.027 0.000 1.090 133 N CA -0.205 52.887 53.050 0.071 0.000 0.911 133 N CB 1.461 40.017 38.487 0.115 0.000 1.546 133 N HN 0.928 nan 8.380 nan 0.000 0.500 134 M N 1.194 120.752 119.600 -0.071 0.000 2.549 134 M HA 0.130 4.612 4.480 0.003 0.000 0.260 134 M C -0.069 176.054 176.300 -0.296 0.000 1.076 134 M CA 1.302 56.446 55.300 -0.260 0.000 1.090 134 M CB -0.346 31.938 32.600 -0.527 0.000 1.418 134 M HN 0.232 nan 8.290 nan 0.000 0.486 135 F N 0.741 120.670 119.950 -0.035 0.000 2.749 135 F HA 0.293 4.822 4.527 0.003 0.000 0.300 135 F C 0.421 176.238 175.800 0.029 0.000 1.103 135 F CA -0.299 57.703 58.000 0.004 0.000 1.342 135 F CB 0.365 39.379 39.000 0.023 0.000 1.098 135 F HN -0.153 nan 8.300 nan 0.000 0.586 136 V N 2.155 122.172 119.914 0.170 0.000 2.370 136 V HA 0.229 4.350 4.120 0.003 0.000 0.283 136 V C -0.184 175.972 176.094 0.102 0.000 1.023 136 V CA -0.899 61.485 62.300 0.140 0.000 0.857 136 V CB 1.101 32.996 31.823 0.120 0.000 0.985 136 V HN 0.190 nan 8.190 nan 0.000 0.443 137 E N 3.768 124.048 120.200 0.133 0.000 2.212 137 E HA 0.725 5.077 4.350 0.003 0.000 0.268 137 E C -0.856 175.857 176.600 0.188 0.000 0.902 137 E CA -0.861 55.609 56.400 0.116 0.000 0.779 137 E CB 2.790 32.531 29.700 0.067 0.000 1.172 137 E HN 0.646 nan 8.360 nan 0.000 0.409 138 E N 1.988 122.273 120.200 0.141 0.000 2.238 138 E HA 0.257 4.608 4.350 0.003 0.000 0.267 138 E C -1.277 175.408 176.600 0.141 0.000 0.887 138 E CA -1.039 55.454 56.400 0.155 0.000 0.769 138 E CB 1.948 31.703 29.700 0.092 0.000 1.187 138 E HN 0.699 nan 8.360 nan 0.000 0.416 139 C N 4.031 123.438 119.300 0.178 0.000 2.629 139 C HA 0.399 4.861 4.460 0.003 0.000 0.410 139 C C 1.701 176.739 174.990 0.079 0.000 1.339 139 C CA 0.299 59.397 59.018 0.132 0.000 1.810 139 C CB -0.804 27.040 27.740 0.173 0.000 2.549 139 C HN 0.857 nan 8.230 nan 0.000 0.589 140 A N 5.279 128.131 122.820 0.054 0.000 2.019 140 A HA -0.110 4.212 4.320 0.003 0.000 0.219 140 A C 2.193 179.799 177.584 0.037 0.000 1.164 140 A CA 1.551 53.611 52.037 0.039 0.000 0.644 140 A CB -0.222 18.795 19.000 0.028 0.000 0.805 140 A HN 0.963 nan 8.150 nan 0.000 0.449 141 K N -0.752 119.673 120.400 0.041 0.000 2.019 141 K HA -0.054 4.268 4.320 0.003 0.000 0.209 141 K C 1.995 178.617 176.600 0.037 0.000 1.032 141 K CA 1.443 57.751 56.287 0.035 0.000 0.947 141 K CB -0.297 32.224 32.500 0.035 0.000 0.757 141 K HN 0.684 nan 8.250 nan 0.000 0.444 142 C N 0.332 119.660 119.300 0.046 0.000 2.697 142 C HA 0.379 4.840 4.460 0.003 0.000 0.267 142 C C 0.466 175.477 174.990 0.036 0.000 1.278 142 C CA -0.553 58.489 59.018 0.039 0.000 1.708 142 C CB -0.825 26.940 27.740 0.042 0.000 1.860 142 C HN 0.518 nan 8.230 nan 0.000 0.589 143 K N -0.358 120.070 120.400 0.045 0.000 3.472 143 K HA -0.153 4.169 4.320 0.003 0.000 0.315 143 K C 0.006 176.622 176.600 0.028 0.000 1.320 143 K CA 1.152 57.462 56.287 0.040 0.000 0.962 143 K CB -2.415 30.102 32.500 0.028 0.000 1.251 143 K HN 0.656 nan 8.250 nan 0.000 0.443 144 T N 2.419 116.987 114.554 0.023 0.000 2.867 144 T HA 0.048 4.400 4.350 0.003 0.000 0.297 144 T C 0.275 174.924 174.700 -0.085 0.000 0.989 144 T CA 0.289 62.349 62.100 -0.067 0.000 1.159 144 T CB 0.656 69.465 68.868 -0.098 0.000 0.928 144 T HN 0.096 nan 8.240 nan 0.000 0.538 145 Q N 2.030 121.739 119.800 -0.152 0.000 2.241 145 Q HA 0.359 4.701 4.340 0.003 0.000 0.254 145 Q C -1.174 174.684 176.000 -0.237 0.000 0.917 145 Q CA -0.514 55.246 55.803 -0.071 0.000 0.919 145 Q CB 1.210 29.943 28.738 -0.009 0.000 1.237 145 Q HN 0.636 nan 8.270 nan 0.000 0.434 146 Y N 0.713 121.036 120.300 0.038 0.000 2.345 146 Y HA 0.275 4.826 4.550 0.003 0.000 0.331 146 Y C -0.351 175.583 175.900 0.057 0.000 0.959 146 Y CA -0.880 57.244 58.100 0.040 0.000 1.204 146 Y CB 1.227 39.708 38.460 0.034 0.000 1.135 146 Y HN 0.304 nan 8.280 nan 0.000 0.477 147 V N 5.797 125.799 119.914 0.146 0.000 2.372 147 V HA 0.313 4.434 4.120 0.003 0.000 0.261 147 V C 0.266 176.453 176.094 0.156 0.000 1.055 147 V CA -0.786 61.596 62.300 0.136 0.000 0.930 147 V CB -0.228 31.641 31.823 0.077 0.000 1.031 147 V HN 0.598 nan 8.190 nan 0.000 0.479 148 R N 3.192 123.816 120.500 0.205 0.000 2.528 148 R HA 0.252 4.594 4.340 0.003 0.000 0.271 148 R C 0.855 177.301 176.300 0.244 0.000 1.056 148 R CA -0.655 55.566 56.100 0.201 0.000 1.117 148 R CB 0.834 31.242 30.300 0.179 0.000 1.085 148 R HN 0.805 nan 8.270 nan 0.000 0.530 149 D N -1.398 119.114 120.400 0.187 0.000 2.355 149 D HA -0.057 4.584 4.640 0.003 0.000 0.218 149 D C 0.055 176.537 176.300 0.302 0.000 1.004 149 D CA 0.228 54.330 54.000 0.171 0.000 0.880 149 D CB 0.156 41.011 40.800 0.092 0.000 0.911 149 D HN 0.497 nan 8.370 nan 0.000 0.528 150 T N -2.286 112.466 114.554 0.330 0.000 2.906 150 T HA 0.532 4.884 4.350 0.003 0.000 0.295 150 T C 0.139 174.869 174.700 0.051 0.000 1.075 150 T CA -0.749 61.496 62.100 0.242 0.000 1.005 150 T CB 1.979 70.911 68.868 0.107 0.000 1.136 150 T HN 0.150 nan 8.240 nan 0.000 0.498 151 V N 0.377 120.129 119.914 -0.270 0.000 2.763 151 V HA 0.462 4.584 4.120 0.003 0.000 0.306 151 V C 0.316 176.267 176.094 -0.238 0.000 1.059 151 V CA -0.686 61.291 62.300 -0.537 0.000 1.138 151 V CB 0.292 31.764 31.823 -0.585 0.000 0.940 151 V HN 0.779 nan 8.190 nan 0.000 0.489 152 V N 5.687 125.473 119.914 -0.215 0.000 2.470 152 V HA 0.299 4.421 4.120 0.003 0.000 0.276 152 V C 1.748 177.771 176.094 -0.118 0.000 1.040 152 V CA 0.906 63.139 62.300 -0.111 0.000 1.008 152 V CB 0.622 32.403 31.823 -0.070 0.000 0.990 152 V HN 1.219 nan 8.190 nan 0.000 0.477 153 G N 4.183 112.934 108.800 -0.082 0.000 2.653 153 G HA2 -0.012 3.950 3.960 0.003 0.000 0.212 153 G HA3 -0.012 3.950 3.960 0.003 0.000 0.212 153 G C 0.652 175.518 174.900 -0.056 0.000 1.138 153 G CA 0.866 45.925 45.100 -0.068 0.000 0.782 153 G HN 0.756 nan 8.290 nan 0.000 0.535 154 T N -3.174 111.346 114.554 -0.058 0.000 2.916 154 T HA 0.774 5.126 4.350 0.003 0.000 0.292 154 T C -0.590 174.080 174.700 -0.049 0.000 1.064 154 T CA -0.972 61.103 62.100 -0.042 0.000 1.011 154 T CB 2.518 71.370 68.868 -0.027 0.000 1.152 154 T HN -0.059 nan 8.240 nan 0.000 0.510 155 M N 0.488 120.068 119.600 -0.033 0.000 2.531 155 M HA 0.592 5.074 4.480 0.003 0.000 0.286 155 M C 0.600 176.889 176.300 -0.017 0.000 1.232 155 M CA -0.377 54.903 55.300 -0.034 0.000 0.877 155 M CB 2.478 35.057 32.600 -0.034 0.000 1.726 155 M HN 1.294 nan 8.290 nan 0.000 0.463 156 G N 1.395 110.182 108.800 -0.021 0.000 2.142 156 G HA2 -0.201 3.760 3.960 0.003 0.000 0.225 156 G HA3 -0.201 3.760 3.960 0.003 0.000 0.225 156 G C 0.090 174.988 174.900 -0.003 0.000 1.015 156 G CA -0.047 45.047 45.100 -0.010 0.000 0.716 156 G HN 0.907 nan 8.290 nan 0.000 0.508 157 L N -2.402 118.818 121.223 -0.005 0.000 3.634 157 L HA -0.191 4.150 4.340 0.003 0.000 0.423 157 L C 0.828 177.701 176.870 0.005 0.000 1.253 157 L CA 1.345 56.187 54.840 0.004 0.000 0.885 157 L CB -1.434 40.630 42.059 0.009 0.000 1.789 157 L HN 0.379 nan 8.230 nan 0.000 0.904 158 K N 0.810 121.210 120.400 0.000 0.000 2.087 158 K HA 0.750 5.071 4.320 0.003 0.000 0.255 158 K C 0.590 177.188 176.600 -0.002 0.000 0.988 158 K CA 0.323 56.610 56.287 0.000 0.000 0.915 158 K CB 1.118 33.617 32.500 -0.002 0.000 1.043 158 K HN 0.251 nan 8.250 nan 0.000 0.457 159 A N 0.804 123.622 122.820 -0.003 0.000 2.488 159 A HA 0.077 4.398 4.320 0.003 0.000 0.249 159 A C 1.051 178.627 177.584 -0.013 0.000 1.083 159 A CA 0.452 52.486 52.037 -0.007 0.000 0.768 159 A CB -0.237 18.759 19.000 -0.006 0.000 1.017 159 A HN 0.881 nan 8.150 nan 0.000 0.496 160 T N -0.438 114.105 114.554 -0.019 0.000 3.051 160 T HA 0.401 4.753 4.350 0.003 0.000 0.255 160 T C 1.335 176.017 174.700 -0.029 0.000 1.085 160 T CA 1.173 63.258 62.100 -0.026 0.000 1.109 160 T CB 0.094 68.944 68.868 -0.031 0.000 0.921 160 T HN 2.323 nan 8.240 nan 0.000 0.488 161 G N 1.019 109.801 108.800 -0.030 0.000 2.211 161 G HA2 -0.150 3.812 3.960 0.003 0.000 0.201 161 G HA3 -0.150 3.812 3.960 0.003 0.000 0.201 161 G C 0.147 175.022 174.900 -0.041 0.000 0.997 161 G CA -0.324 44.758 45.100 -0.030 0.000 0.652 161 G HN 0.668 nan 8.290 nan 0.000 0.500 162 R N -0.413 120.052 120.500 -0.058 0.000 2.643 162 R HA 0.826 5.167 4.340 0.003 0.000 0.272 162 R C -0.044 176.197 176.300 -0.099 0.000 0.995 162 R CA -0.602 55.446 56.100 -0.087 0.000 1.032 162 R CB 1.089 31.317 30.300 -0.120 0.000 1.126 162 R HN 0.189 nan 8.270 nan 0.000 0.505 163 L N 0.235 121.389 121.223 -0.115 0.000 2.319 163 L HA 0.441 4.782 4.340 0.003 0.000 0.267 163 L C -0.087 176.689 176.870 -0.157 0.000 1.011 163 L CA -1.072 53.708 54.840 -0.099 0.000 0.818 163 L CB 1.931 43.957 42.059 -0.055 0.000 1.316 163 L HN 0.646 nan 8.230 nan 0.000 0.432 164 C N 0.881 120.129 119.300 -0.087 0.000 2.657 164 C HA 0.180 4.641 4.460 0.003 0.000 0.420 164 C C 1.737 176.741 174.990 0.024 0.000 1.323 164 C CA 0.355 59.363 59.018 -0.016 0.000 1.894 164 C CB 0.102 27.906 27.740 0.107 0.000 2.681 164 C HN 0.957 nan 8.230 nan 0.000 0.613 165 T N 2.381 117.009 114.554 0.123 0.000 3.044 165 T HA 0.187 4.538 4.350 0.003 0.000 0.260 165 T C 0.444 175.217 174.700 0.122 0.000 1.019 165 T CA -0.114 62.049 62.100 0.105 0.000 0.921 165 T CB -0.329 68.603 68.868 0.106 0.000 1.053 165 T HN 0.477 nan 8.240 nan 0.000 0.533 176 R N 0.325 120.841 120.500 0.028 0.000 3.863 176 R HA -0.024 4.317 4.340 0.003 0.000 0.313 176 R C 0.976 177.282 176.300 0.010 0.000 1.202 176 R CA 2.263 58.371 56.100 0.013 0.000 0.852 176 R CB -3.067 27.238 30.300 0.008 0.000 1.292 176 R HN 2.408 nan 8.270 nan 0.000 0.519 177 G N -0.773 108.040 108.800 0.023 0.000 2.664 177 G HA2 0.369 4.330 3.960 0.003 0.000 0.242 177 G HA3 0.369 4.330 3.960 0.003 0.000 0.242 177 G C 0.032 174.937 174.900 0.009 0.000 1.225 177 G CA 0.183 45.296 45.100 0.023 0.000 0.849 177 G HN 0.806 nan 8.290 nan 0.000 0.581 178 E N -0.043 120.162 120.200 0.009 0.000 2.290 178 E HA 0.204 4.556 4.350 0.003 0.000 0.277 178 E C 0.033 176.634 176.600 0.003 0.000 1.035 178 E CA -0.331 56.068 56.400 -0.002 0.000 0.873 178 E CB 0.392 30.094 29.700 0.002 0.000 1.029 178 E HN 0.252 nan 8.360 nan 0.000 0.419 179 L N 5.164 126.375 121.223 -0.021 0.000 2.305 179 L HA 0.438 4.780 4.340 0.003 0.000 0.281 179 L C 0.437 177.307 176.870 -0.001 0.000 1.085 179 L CA -0.280 54.553 54.840 -0.013 0.000 0.813 179 L CB 0.926 42.938 42.059 -0.078 0.000 1.157 179 L HN 0.495 nan 8.230 nan 0.000 0.436 180 R N 0.714 121.227 120.500 0.022 0.000 2.750 180 R HA 0.309 4.651 4.340 0.003 0.000 0.281 180 R C -0.976 175.337 176.300 0.022 0.000 0.972 180 R CA -0.965 55.145 56.100 0.016 0.000 0.912 180 R CB 2.100 32.413 30.300 0.020 0.000 1.187 180 R HN 0.722 nan 8.270 nan 0.000 0.464 181 D N -0.676 119.728 120.400 0.007 0.000 2.361 181 D HA -0.017 4.625 4.640 0.003 0.000 0.239 181 D C 0.697 177.004 176.300 0.012 0.000 1.200 181 D CA -0.337 53.664 54.000 0.002 0.000 0.915 181 D CB 0.792 41.578 40.800 -0.022 0.000 1.170 181 D HN 0.573 nan 8.370 nan 0.000 0.444 182 T N -2.198 112.364 114.554 0.013 0.000 3.054 182 T HA 0.186 4.538 4.350 0.003 0.000 0.255 182 T C 0.722 175.428 174.700 0.010 0.000 1.035 182 T CA -0.550 61.563 62.100 0.022 0.000 0.941 182 T CB -0.090 68.802 68.868 0.041 0.000 1.026 182 T HN 0.296 nan 8.240 nan 0.000 0.533 183 I N 3.399 123.961 120.570 -0.013 0.000 2.505 183 I HA 0.231 4.403 4.170 0.003 0.000 0.287 183 I C 0.556 176.650 176.117 -0.038 0.000 1.104 183 I CA -1.205 60.077 61.300 -0.030 0.000 1.387 183 I CB -0.326 37.639 38.000 -0.058 0.000 1.404 183 I HN 0.296 nan 8.210 nan 0.000 0.528 184 L N 5.605 126.800 121.223 -0.047 0.000 2.380 184 L HA 0.191 4.533 4.340 0.003 0.000 0.273 184 L C 0.707 177.491 176.870 -0.143 0.000 1.138 184 L CA -0.046 54.750 54.840 -0.074 0.000 0.832 184 L CB 0.503 42.515 42.059 -0.078 0.000 1.124 184 L HN 0.529 nan 8.230 nan 0.000 0.454 185 D N 1.239 121.575 120.400 -0.106 0.000 2.432 185 D HA 0.081 4.723 4.640 0.003 0.000 0.258 185 D C 0.616 176.838 176.300 -0.131 0.000 1.146 185 D CA -0.376 53.548 54.000 -0.127 0.000 1.015 185 D CB 0.976 41.775 40.800 -0.002 0.000 1.107 185 D HN 0.337 nan 8.370 nan 0.000 0.529 186 W N 0.091 121.367 121.300 -0.040 0.000 2.321 186 W HA -0.169 4.493 4.660 0.002 0.000 0.306 186 W C 2.465 178.952 176.519 -0.053 0.000 1.217 186 W CA 1.869 59.176 57.345 -0.063 0.000 1.257 186 W CB -0.473 28.945 29.460 -0.071 0.000 1.145 186 W HN 0.640 nan 8.180 nan 0.000 0.509 187 E N 0.213 120.520 120.200 0.179 0.000 2.299 187 E HA -0.047 4.305 4.350 0.003 0.000 0.193 187 E C 0.460 177.092 176.600 0.054 0.000 0.998 187 E CA 0.971 57.430 56.400 0.098 0.000 0.851 187 E CB -0.614 29.132 29.700 0.076 0.000 0.795 187 E HN 0.121 nan 8.360 nan 0.000 0.492 188 D N 1.378 121.797 120.400 0.032 0.000 2.389 188 D HA 0.177 4.818 4.640 0.003 0.000 0.247 188 D C 0.388 176.695 176.300 0.011 0.000 1.128 188 D CA 0.427 54.435 54.000 0.014 0.000 0.884 188 D CB 1.440 42.239 40.800 -0.002 0.000 1.194 188 D HN 0.410 nan 8.370 nan 0.000 0.441 189 S N 1.553 117.265 115.700 0.020 0.000 2.601 189 S HA 0.304 4.776 4.470 0.003 0.000 0.271 189 S C 0.237 174.857 174.600 0.033 0.000 1.305 189 S CA -0.966 57.250 58.200 0.026 0.000 1.022 189 S CB 0.897 64.114 63.200 0.027 0.000 0.940 189 S HN 0.249 nan 8.310 nan 0.000 0.525 190 L N 2.834 124.086 121.223 0.049 0.000 2.485 190 L HA 0.281 4.622 4.340 0.003 0.000 0.275 190 L C -1.745 175.159 176.870 0.057 0.000 1.207 190 L CA -1.113 53.770 54.840 0.071 0.000 0.855 190 L CB -0.531 41.582 42.059 0.090 0.000 1.114 190 L HN 0.581 nan 8.230 nan 0.000 0.485 191 P HA -0.017 nan 4.420 nan 0.000 0.264 191 P C -0.084 177.243 177.300 0.045 0.000 1.193 191 P CA -0.046 63.084 63.100 0.050 0.000 0.763 191 P CB 0.608 32.341 31.700 0.054 0.000 0.810 192 D N 2.886 123.308 120.400 0.036 0.000 2.106 192 D HA -0.200 4.442 4.640 0.003 0.000 0.191 192 D C 1.853 178.170 176.300 0.027 0.000 0.997 192 D CA 1.461 55.478 54.000 0.029 0.000 0.834 192 D CB 0.036 40.849 40.800 0.023 0.000 0.956 192 D HN 0.502 nan 8.370 nan 0.000 0.448 193 R N 0.784 121.303 120.500 0.031 0.000 2.070 193 R HA -0.155 4.186 4.340 0.003 0.000 0.233 193 R C 1.725 178.052 176.300 0.044 0.000 1.137 193 R CA 1.933 58.053 56.100 0.032 0.000 0.945 193 R CB -0.095 30.227 30.300 0.037 0.000 0.845 193 R HN 0.057 nan 8.270 nan 0.000 0.430 194 D N 0.372 120.810 120.400 0.064 0.000 2.123 194 D HA -0.195 4.446 4.640 0.003 0.000 0.196 194 D C 1.733 178.079 176.300 0.077 0.000 0.992 194 D CA 1.165 55.221 54.000 0.093 0.000 0.833 194 D CB -0.083 40.771 40.800 0.090 0.000 0.954 194 D HN 0.135 nan 8.370 nan 0.000 0.455 195 L N 0.518 121.773 121.223 0.054 0.000 2.056 195 L HA 0.013 4.354 4.340 0.003 0.000 0.207 195 L C 2.000 178.875 176.870 0.009 0.000 1.078 195 L CA 1.559 56.423 54.840 0.041 0.000 0.749 195 L CB -0.775 41.310 42.059 0.043 0.000 0.901 195 L HN 0.018 nan 8.230 nan 0.000 0.433 196 A N -0.491 122.327 122.820 -0.002 0.000 1.902 196 A HA -0.157 4.164 4.320 0.003 0.000 0.217 196 A C 2.274 179.812 177.584 -0.077 0.000 1.181 196 A CA 1.991 54.011 52.037 -0.028 0.000 0.623 196 A CB -0.887 18.102 19.000 -0.018 0.000 0.818 196 A HN 0.494 nan 8.150 nan 0.000 0.443 197 L N -0.921 120.247 121.223 -0.092 0.000 2.093 197 L HA -0.159 4.182 4.340 0.003 0.000 0.208 197 L C 3.087 179.687 176.870 -0.450 0.000 1.085 197 L CA 0.961 55.657 54.840 -0.240 0.000 0.755 197 L CB -0.467 41.510 42.059 -0.136 0.000 0.904 197 L HN 0.444 nan 8.230 nan 0.000 0.435 198 A N -0.166 122.531 122.820 -0.205 0.000 1.898 198 A HA -0.283 4.039 4.320 0.003 0.000 0.216 198 A C 1.948 179.474 177.584 -0.098 0.000 1.181 198 A CA 2.126 54.098 52.037 -0.107 0.000 0.620 198 A CB -0.601 18.453 19.000 0.091 0.000 0.819 198 A HN 0.447 nan 8.150 nan 0.000 0.442 199 D N -0.797 119.561 120.400 -0.071 0.000 2.117 199 D HA -0.177 4.465 4.640 0.003 0.000 0.198 199 D C 1.971 178.223 176.300 -0.081 0.000 0.982 199 D CA 1.440 55.412 54.000 -0.048 0.000 0.828 199 D CB -0.159 40.622 40.800 -0.031 0.000 0.967 199 D HN 0.581 nan 8.370 nan 0.000 0.464 200 E N -0.228 119.896 120.200 -0.126 0.000 2.058 200 E HA -0.244 4.108 4.350 0.003 0.000 0.194 200 E C 2.012 178.522 176.600 -0.151 0.000 0.997 200 E CA 1.145 57.467 56.400 -0.130 0.000 0.801 200 E CB -0.222 29.390 29.700 -0.147 0.000 0.746 200 E HN 0.327 nan 8.360 nan 0.000 0.450 201 A N 0.591 123.253 122.820 -0.264 0.000 1.908 201 A HA -0.175 4.146 4.320 0.003 0.000 0.218 201 A C 2.399 179.937 177.584 -0.077 0.000 1.181 201 A CA 1.991 53.886 52.037 -0.236 0.000 0.627 201 A CB -0.596 18.105 19.000 -0.498 0.000 0.818 201 A HN 0.313 nan 8.150 nan 0.000 0.445 202 S N -0.508 115.172 115.700 -0.034 0.000 2.355 202 S HA -0.133 4.339 4.470 0.003 0.000 0.222 202 S C 2.064 176.670 174.600 0.010 0.000 1.031 202 S CA 1.265 59.497 58.200 0.052 0.000 0.993 202 S CB -0.326 62.943 63.200 0.115 0.000 0.859 202 S HN 0.585 nan 8.310 nan 0.000 0.453 203 R N 1.209 121.697 120.500 -0.020 0.000 2.096 203 R HA 0.015 4.357 4.340 0.003 0.000 0.235 203 R C 1.316 177.603 176.300 -0.021 0.000 1.127 203 R CA 1.463 57.549 56.100 -0.024 0.000 0.968 203 R CB -0.333 29.948 30.300 -0.033 0.000 0.861 203 R HN 0.419 nan 8.270 nan 0.000 0.440 204 N N -0.204 118.481 118.700 -0.026 0.000 2.336 204 N HA 0.082 4.824 4.740 0.003 0.000 0.189 204 N C -0.386 175.121 175.510 -0.005 0.000 1.113 204 N CA -0.106 52.932 53.050 -0.019 0.000 0.858 204 N CB 0.642 39.113 38.487 -0.028 0.000 0.970 204 N HN 0.144 nan 8.380 nan 0.000 0.471 205 A N 0.849 123.670 122.820 0.001 0.000 2.340 205 A HA 0.172 4.493 4.320 0.003 0.000 0.268 205 A C 0.413 178.001 177.584 0.006 0.000 1.100 205 A CA -0.473 51.571 52.037 0.011 0.000 0.803 205 A CB 0.398 19.412 19.000 0.023 0.000 1.043 205 A HN 0.302 nan 8.150 nan 0.000 0.488 206 D N 0.143 120.548 120.400 0.007 0.000 2.360 206 D HA 0.217 4.858 4.640 0.003 0.000 0.210 206 D C -0.177 176.120 176.300 -0.005 0.000 1.047 206 D CA 0.135 54.138 54.000 0.005 0.000 0.854 206 D CB 0.140 40.948 40.800 0.013 0.000 0.936 206 D HN 0.234 nan 8.370 nan 0.000 0.514 207 L N 0.036 121.249 121.223 -0.018 0.000 2.516 207 L HA 0.509 4.850 4.340 0.003 0.000 0.267 207 L C -1.642 175.182 176.870 -0.076 0.000 0.957 207 L CA -0.345 54.465 54.840 -0.051 0.000 0.860 207 L CB 2.391 44.410 42.059 -0.067 0.000 1.265 207 L HN -0.210 nan 8.230 nan 0.000 0.403 208 S N 5.413 121.076 115.700 -0.062 0.000 2.478 208 S HA 0.760 5.232 4.470 0.003 0.000 0.312 208 S C -0.646 173.898 174.600 -0.094 0.000 1.094 208 S CA -0.338 57.855 58.200 -0.011 0.000 1.081 208 S CB 0.871 64.121 63.200 0.084 0.000 1.007 208 S HN 0.486 nan 8.310 nan 0.000 0.475 209 I N 3.382 123.840 120.570 -0.186 0.000 2.418 209 I HA 0.313 4.484 4.170 0.003 0.000 0.287 209 I C 0.354 176.468 176.117 -0.005 0.000 1.008 209 I CA -0.516 60.642 61.300 -0.237 0.000 1.104 209 I CB 2.050 39.675 38.000 -0.626 0.000 1.264 209 I HN 0.539 nan 8.210 nan 0.000 0.438 210 T N 5.702 120.272 114.554 0.028 0.000 2.799 210 T HA 0.746 5.097 4.350 0.003 0.000 0.286 210 T C -0.619 174.123 174.700 0.070 0.000 0.973 210 T CA -0.609 61.541 62.100 0.082 0.000 1.035 210 T CB 0.894 69.776 68.868 0.023 0.000 0.932 210 T HN 0.380 nan 8.240 nan 0.000 0.469 211 L N 3.131 124.411 121.223 0.095 0.000 2.376 211 L HA 0.629 4.971 4.340 0.003 0.000 0.275 211 L C 1.103 177.991 176.870 0.031 0.000 0.987 211 L CA -0.977 53.898 54.840 0.058 0.000 0.828 211 L CB 1.692 43.795 42.059 0.073 0.000 1.249 211 L HN 1.098 nan 8.230 nan 0.000 0.409 212 G N 1.439 110.244 108.800 0.008 0.000 2.323 212 G HA2 -0.259 3.702 3.960 0.003 0.000 0.292 212 G HA3 -0.259 3.702 3.960 0.003 0.000 0.292 212 G C 0.093 175.012 174.900 0.032 0.000 1.040 212 G CA 0.878 45.981 45.100 0.005 0.000 0.942 212 G HN 0.669 nan 8.290 nan 0.000 0.506 213 T N -1.519 113.058 114.554 0.038 0.000 2.886 213 T HA 0.629 4.981 4.350 0.003 0.000 0.292 213 T C 1.378 176.104 174.700 0.042 0.000 1.012 213 T CA 0.624 62.759 62.100 0.059 0.000 0.982 213 T CB 1.316 70.228 68.868 0.073 0.000 1.018 213 T HN 0.958 nan 8.240 nan 0.000 0.451 214 S N 3.943 119.675 115.700 0.053 0.000 2.603 214 S HA 0.138 4.609 4.470 0.003 0.000 0.220 214 S C 1.270 175.869 174.600 -0.001 0.000 0.967 214 S CA 0.042 58.261 58.200 0.031 0.000 0.920 214 S CB -0.938 62.294 63.200 0.053 0.000 0.773 214 S HN 0.914 nan 8.310 nan 0.000 0.529 215 L N -0.049 121.186 121.223 0.019 0.000 3.843 215 L HA -0.282 4.060 4.340 0.003 0.000 0.411 215 L C 1.387 178.227 176.870 -0.051 0.000 1.205 215 L CA 0.789 55.631 54.840 0.004 0.000 0.945 215 L CB -2.151 39.911 42.059 0.005 0.000 1.929 215 L HN 0.450 nan 8.230 nan 0.000 0.934 216 Q N -0.300 119.503 119.800 0.006 0.000 2.354 216 Q HA 0.147 4.488 4.340 0.003 0.000 0.203 216 Q C 0.718 176.753 176.000 0.058 0.000 0.933 216 Q CA 0.372 56.182 55.803 0.012 0.000 0.901 216 Q CB 0.674 29.442 28.738 0.050 0.000 1.007 216 Q HN 0.445 nan 8.270 nan 0.000 0.495 217 I N 2.821 123.448 120.570 0.094 0.000 2.342 217 I HA 0.152 4.323 4.170 0.003 0.000 0.291 217 I C 0.327 176.516 176.117 0.118 0.000 1.010 217 I CA -0.231 61.136 61.300 0.111 0.000 1.308 217 I CB 0.910 38.986 38.000 0.127 0.000 1.400 217 I HN 0.158 nan 8.210 nan 0.000 0.488 218 R N 7.898 128.458 120.500 0.099 0.000 2.428 218 R HA 0.562 4.903 4.340 0.003 0.000 0.294 218 R C -2.030 174.325 176.300 0.092 0.000 1.000 218 R CA -1.205 54.951 56.100 0.093 0.000 0.960 218 R CB 0.731 31.075 30.300 0.073 0.000 1.076 218 R HN 0.322 nan 8.270 nan 0.000 0.475 219 P HA 0.065 nan 4.420 nan 0.000 0.240 219 P C 0.426 177.776 177.300 0.083 0.000 1.190 219 P CA 0.217 63.360 63.100 0.072 0.000 0.781 219 P CB 0.371 32.104 31.700 0.054 0.000 0.931 220 S N 1.167 116.941 115.700 0.124 0.000 2.378 220 S HA -0.170 4.302 4.470 0.003 0.000 0.229 220 S C 2.226 176.881 174.600 0.092 0.000 1.052 220 S CA 1.923 60.194 58.200 0.118 0.000 1.084 220 S CB -1.483 61.818 63.200 0.169 0.000 0.950 220 S HN 0.420 nan 8.310 nan 0.000 0.440 221 G N 1.443 110.310 108.800 0.111 0.000 2.598 221 G HA2 -0.090 3.871 3.960 0.003 0.000 0.215 221 G HA3 -0.090 3.871 3.960 0.003 0.000 0.215 221 G C 1.121 176.109 174.900 0.147 0.000 1.131 221 G CA 0.279 45.455 45.100 0.126 0.000 0.785 221 G HN 0.420 nan 8.290 nan 0.000 0.539 222 N N 0.061 118.796 118.700 0.057 0.000 2.356 222 N HA 0.115 4.857 4.740 0.003 0.000 0.178 222 N C 2.107 177.528 175.510 -0.148 0.000 1.075 222 N CA -0.048 52.944 53.050 -0.097 0.000 0.889 222 N CB 0.153 38.605 38.487 -0.058 0.000 0.999 222 N HN 0.253 nan 8.380 nan 0.000 0.464 223 L N 1.199 122.373 121.223 -0.081 0.000 2.042 223 L HA -0.119 4.223 4.340 0.003 0.000 0.210 223 L C -0.623 176.145 176.870 -0.171 0.000 1.076 223 L CA 1.545 56.351 54.840 -0.056 0.000 0.749 223 L CB -1.509 40.601 42.059 0.086 0.000 0.893 223 L HN 0.072 nan 8.230 nan 0.000 0.432 224 P HA -0.148 nan 4.420 nan 0.000 0.220 224 P C 1.782 178.934 177.300 -0.247 0.000 1.148 224 P CA 1.200 64.019 63.100 -0.467 0.000 0.803 224 P CB 0.052 31.424 31.700 -0.548 0.000 0.782 225 L N -1.177 119.876 121.223 -0.283 0.000 2.141 225 L HA -0.079 4.262 4.340 0.003 0.000 0.209 225 L C 2.413 179.179 176.870 -0.174 0.000 1.094 225 L CA 1.179 55.848 54.840 -0.286 0.000 0.763 225 L CB -1.181 40.597 42.059 -0.469 0.000 0.908 225 L HN -0.043 nan 8.230 nan 0.000 0.437 226 A N -0.085 122.655 122.820 -0.134 0.000 2.024 226 A HA -0.182 4.139 4.320 0.003 0.000 0.220 226 A C 2.349 179.902 177.584 -0.052 0.000 1.164 226 A CA 2.225 54.215 52.037 -0.078 0.000 0.643 226 A CB -0.726 18.241 19.000 -0.054 0.000 0.806 226 A HN 0.392 nan 8.150 nan 0.000 0.451 227 T N -0.539 113.987 114.554 -0.047 0.000 2.770 227 T HA -0.083 4.269 4.350 0.003 0.000 0.263 227 T C 2.033 176.716 174.700 -0.028 0.000 1.039 227 T CA 1.664 63.750 62.100 -0.024 0.000 1.142 227 T CB -0.131 68.732 68.868 -0.008 0.000 0.868 227 T HN 0.509 nan 8.240 nan 0.000 0.435 228 K N 1.792 122.167 120.400 -0.041 0.000 2.057 228 K HA -0.089 4.233 4.320 0.003 0.000 0.207 228 K C 2.331 178.922 176.600 -0.015 0.000 1.049 228 K CA 1.254 57.528 56.287 -0.022 0.000 0.931 228 K CB -0.168 32.321 32.500 -0.018 0.000 0.714 228 K HN 0.417 nan 8.250 nan 0.000 0.440 229 R N -0.604 119.877 120.500 -0.031 0.000 2.189 229 R HA 0.027 4.368 4.340 0.003 0.000 0.223 229 R C 1.494 177.784 176.300 -0.016 0.000 1.092 229 R CA 0.991 57.078 56.100 -0.022 0.000 0.989 229 R CB -0.105 30.172 30.300 -0.037 0.000 0.876 229 R HN -0.044 nan 8.270 nan 0.000 0.457 230 R N -0.090 120.400 120.500 -0.017 0.000 2.334 230 R HA 0.149 4.491 4.340 0.003 0.000 0.216 230 R C 0.684 176.980 176.300 -0.006 0.000 0.905 230 R CA 0.763 56.856 56.100 -0.012 0.000 1.064 230 R CB 1.081 31.372 30.300 -0.014 0.000 1.046 230 R HN 0.642 nan 8.270 nan 0.000 0.508 231 G N -0.353 108.444 108.800 -0.004 0.000 2.231 231 G HA2 -0.214 3.748 3.960 0.003 0.000 0.206 231 G HA3 -0.214 3.748 3.960 0.003 0.000 0.206 231 G C 0.543 175.444 174.900 0.001 0.000 0.996 231 G CA -0.218 44.882 45.100 0.000 0.000 0.645 231 G HN 0.543 nan 8.290 nan 0.000 0.498 232 G N -0.141 108.658 108.800 -0.002 0.000 2.634 232 G HA2 0.524 4.485 3.960 0.003 0.000 0.255 232 G HA3 0.524 4.485 3.960 0.003 0.000 0.255 232 G C 0.140 175.037 174.900 -0.005 0.000 1.205 232 G CA -0.359 44.739 45.100 -0.003 0.000 0.884 232 G HN 0.489 nan 8.290 nan 0.000 0.549 233 R N -0.955 119.540 120.500 -0.008 0.000 2.598 233 R HA 0.503 4.845 4.340 0.003 0.000 0.279 233 R C -1.147 175.138 176.300 -0.025 0.000 0.984 233 R CA -0.802 55.292 56.100 -0.011 0.000 0.999 233 R CB 1.814 32.110 30.300 -0.006 0.000 1.114 233 R HN 0.321 nan 8.270 nan 0.000 0.493 234 L N 1.852 123.061 121.223 -0.023 0.000 2.362 234 L HA 0.451 4.793 4.340 0.003 0.000 0.275 234 L C -1.330 175.517 176.870 -0.038 0.000 0.998 234 L CA -0.593 54.226 54.840 -0.036 0.000 0.820 234 L CB 2.149 44.192 42.059 -0.027 0.000 1.270 234 L HN 0.305 nan 8.230 nan 0.000 0.415 235 V N 6.551 126.429 119.914 -0.060 0.000 2.487 235 V HA 0.506 4.627 4.120 0.003 0.000 0.298 235 V C -0.106 175.951 176.094 -0.062 0.000 1.028 235 V CA -0.410 61.852 62.300 -0.064 0.000 0.860 235 V CB 1.618 33.393 31.823 -0.081 0.000 0.991 235 V HN 0.622 nan 8.190 nan 0.000 0.427 236 I N 5.038 125.569 120.570 -0.066 0.000 2.362 236 I HA 0.464 4.636 4.170 0.003 0.000 0.289 236 I C -0.667 175.383 176.117 -0.112 0.000 0.994 236 I CA -0.751 60.508 61.300 -0.069 0.000 1.158 236 I CB 1.973 39.943 38.000 -0.050 0.000 1.315 236 I HN 0.279 nan 8.210 nan 0.000 0.451 237 V N 5.886 125.752 119.914 -0.080 0.000 2.313 237 V HA 0.492 4.613 4.120 0.003 0.000 0.278 237 V C -0.481 175.563 176.094 -0.084 0.000 1.017 237 V CA -0.443 61.802 62.300 -0.093 0.000 0.823 237 V CB 1.112 32.911 31.823 -0.040 0.000 1.010 237 V HN 0.774 nan 8.190 nan 0.000 0.443 238 N N 2.667 121.293 118.700 -0.123 0.000 2.745 238 N HA 0.467 5.209 4.740 0.003 0.000 0.256 238 N C 0.199 175.651 175.510 -0.097 0.000 1.268 238 N CA -0.711 52.287 53.050 -0.087 0.000 0.887 238 N CB 2.009 40.470 38.487 -0.044 0.000 1.575 238 N HN 0.347 nan 8.380 nan 0.000 0.496 239 L N 0.401 121.524 121.223 -0.167 0.000 2.179 239 L HA 0.164 4.506 4.340 0.003 0.000 0.208 239 L C 0.607 177.335 176.870 -0.238 0.000 1.096 239 L CA 0.970 55.618 54.840 -0.322 0.000 0.779 239 L CB -0.051 41.741 42.059 -0.446 0.000 0.922 239 L HN 0.494 nan 8.230 nan 0.000 0.443 240 Q N 0.000 119.730 119.800 -0.117 0.000 2.215 240 Q HA 0.313 4.654 4.340 0.003 0.000 0.256 240 Q C -2.233 173.763 176.000 -0.006 0.000 0.972 240 Q CA -2.140 53.617 55.803 -0.077 0.000 0.889 240 Q CB 1.367 30.077 28.738 -0.046 0.000 1.281 240 Q HN -0.088 nan 8.270 nan 0.000 0.456 241 P HA -0.025 nan 4.420 nan 0.000 0.271 241 P C -0.667 176.644 177.300 0.019 0.000 1.218 241 P CA -0.007 63.112 63.100 0.031 0.000 0.780 241 P CB 0.762 32.460 31.700 -0.004 0.000 0.901 242 T N -1.798 112.771 114.554 0.024 0.000 2.948 242 T HA 0.291 4.643 4.350 0.003 0.000 0.285 242 T C 1.207 175.877 174.700 -0.050 0.000 1.019 242 T CA -0.802 61.291 62.100 -0.012 0.000 1.013 242 T CB 1.516 70.379 68.868 -0.007 0.000 1.117 242 T HN 0.324 nan 8.240 nan 0.000 0.533 243 K N -0.480 119.830 120.400 -0.151 0.000 2.103 243 K HA -0.133 4.188 4.320 0.003 0.000 0.207 243 K C 0.792 177.229 176.600 -0.272 0.000 1.048 243 K CA 1.284 57.407 56.287 -0.272 0.000 0.930 243 K CB -0.152 32.069 32.500 -0.464 0.000 0.716 243 K HN 0.653 nan 8.250 nan 0.000 0.444 244 H N 0.022 119.127 119.070 0.058 0.000 2.472 244 H HA 0.091 4.649 4.556 0.003 0.000 0.287 244 H C 0.271 175.685 175.328 0.142 0.000 1.112 244 H CA -0.198 55.922 56.048 0.121 0.000 1.021 244 H CB 0.586 30.355 29.762 0.012 0.000 1.635 244 H HN 0.210 nan 8.280 nan 0.000 0.559 245 D N 1.554 122.043 120.400 0.149 0.000 2.182 245 D HA -0.159 4.483 4.640 0.003 0.000 0.201 245 D C 2.503 178.853 176.300 0.083 0.000 0.986 245 D CA 1.337 55.398 54.000 0.100 0.000 0.847 245 D CB 0.202 41.048 40.800 0.076 0.000 0.942 245 D HN 0.520 nan 8.370 nan 0.000 0.467 246 R N 0.566 121.106 120.500 0.066 0.000 2.152 246 R HA -0.110 4.232 4.340 0.003 0.000 0.232 246 R C 1.945 178.147 176.300 -0.162 0.000 1.117 246 R CA 1.370 57.429 56.100 -0.067 0.000 0.981 246 R CB -1.542 28.672 30.300 -0.144 0.000 0.870 246 R HN 0.511 nan 8.270 nan 0.000 0.451 247 H N -0.516 118.574 119.070 0.033 0.000 2.548 247 H HA 0.398 4.956 4.556 0.003 0.000 0.265 247 H C 0.770 176.095 175.328 -0.005 0.000 0.969 247 H CA 0.361 56.413 56.048 0.007 0.000 1.155 247 H CB 0.042 29.797 29.762 -0.011 0.000 1.394 247 H HN 0.611 nan 8.280 nan 0.000 0.570 248 A N 1.205 124.080 122.820 0.092 0.000 2.388 248 A HA 0.044 4.366 4.320 0.003 0.000 0.257 248 A C 0.844 178.438 177.584 0.015 0.000 1.095 248 A CA -0.373 51.688 52.037 0.040 0.000 0.791 248 A CB 0.553 19.564 19.000 0.019 0.000 1.029 248 A HN 0.250 nan 8.150 nan 0.000 0.489 249 D N 0.075 120.478 120.400 0.006 0.000 2.249 249 D HA 0.056 4.697 4.640 0.003 0.000 0.205 249 D C -0.304 175.996 176.300 -0.000 0.000 0.962 249 D CA 1.094 55.096 54.000 0.003 0.000 0.860 249 D CB 0.273 41.075 40.800 0.003 0.000 0.955 249 D HN 0.318 nan 8.370 nan 0.000 0.505 250 L N 0.564 121.780 121.223 -0.012 0.000 2.516 250 L HA 0.332 4.674 4.340 0.003 0.000 0.267 250 L C -1.386 175.450 176.870 -0.056 0.000 0.957 250 L CA -0.461 54.366 54.840 -0.021 0.000 0.860 250 L CB 2.049 44.099 42.059 -0.015 0.000 1.265 250 L HN -0.342 nan 8.230 nan 0.000 0.403 251 R N 5.739 126.189 120.500 -0.083 0.000 2.310 251 R HA 0.680 5.021 4.340 0.003 0.000 0.324 251 R C -1.133 174.980 176.300 -0.311 0.000 0.955 251 R CA -0.485 55.492 56.100 -0.206 0.000 0.830 251 R CB 1.467 31.666 30.300 -0.169 0.000 1.154 251 R HN 0.580 nan 8.270 nan 0.000 0.458 252 I N 3.458 123.819 120.570 -0.349 0.000 2.354 252 I HA 0.225 4.396 4.170 0.003 0.000 0.286 252 I C -0.465 175.430 176.117 -0.371 0.000 1.007 252 I CA -0.725 60.418 61.300 -0.260 0.000 1.167 252 I CB 1.267 39.200 38.000 -0.111 0.000 1.320 252 I HN 0.519 nan 8.210 nan 0.000 0.458 253 H N 4.969 124.001 119.070 -0.064 0.000 2.724 253 H HA 0.719 5.277 4.556 0.003 0.000 0.278 253 H C 0.385 175.626 175.328 -0.146 0.000 1.159 253 H CA -0.319 55.645 56.048 -0.141 0.000 1.254 253 H CB 1.013 30.681 29.762 -0.156 0.000 1.412 253 H HN 0.812 nan 8.280 nan 0.000 0.488 254 G N 1.049 109.784 108.800 -0.107 0.000 2.451 254 G HA2 0.153 4.114 3.960 0.003 0.000 0.292 254 G HA3 0.153 4.114 3.960 0.003 0.000 0.292 254 G C -1.773 173.037 174.900 -0.150 0.000 1.427 254 G CA -1.058 43.988 45.100 -0.090 0.000 0.792 254 G HN 0.284 nan 8.290 nan 0.000 0.498 255 Y N 0.330 120.661 120.300 0.052 0.000 2.544 255 Y HA 0.219 4.770 4.550 0.002 0.000 0.330 255 Y C 1.846 177.741 175.900 -0.008 0.000 1.136 255 Y CA 0.620 58.734 58.100 0.024 0.000 1.417 255 Y CB 1.575 40.062 38.460 0.045 0.000 1.229 255 Y HN 0.310 nan 8.280 nan 0.000 0.532 256 V N 2.908 122.879 119.914 0.095 0.000 2.380 256 V HA -0.308 3.813 4.120 0.003 0.000 0.251 256 V C 1.333 177.440 176.094 0.023 0.000 1.063 256 V CA 2.522 64.840 62.300 0.031 0.000 1.055 256 V CB -0.118 31.703 31.823 -0.003 0.000 0.657 256 V HN 0.855 nan 8.190 nan 0.000 0.455 257 D N -0.540 119.886 120.400 0.042 0.000 2.144 257 D HA -0.163 4.479 4.640 0.003 0.000 0.200 257 D C 2.131 178.429 176.300 -0.003 0.000 0.978 257 D CA 1.571 55.572 54.000 0.001 0.000 0.833 257 D CB -0.118 40.677 40.800 -0.009 0.000 0.961 257 D HN 0.706 nan 8.370 nan 0.000 0.470 258 E N 0.313 120.540 120.200 0.044 0.000 2.072 258 E HA -0.120 4.232 4.350 0.003 0.000 0.191 258 E C 2.018 178.613 176.600 -0.009 0.000 0.985 258 E CA 0.636 57.054 56.400 0.030 0.000 0.801 258 E CB 0.229 29.994 29.700 0.108 0.000 0.750 258 E HN -0.006 nan 8.360 nan 0.000 0.452 259 V N 1.240 121.156 119.914 0.004 0.000 2.261 259 V HA -0.291 3.831 4.120 0.003 0.000 0.246 259 V C 2.532 178.580 176.094 -0.077 0.000 1.047 259 V CA 1.664 63.945 62.300 -0.031 0.000 1.015 259 V CB -0.420 31.396 31.823 -0.012 0.000 0.642 259 V HN 0.404 nan 8.190 nan 0.000 0.446 260 M N -0.364 119.197 119.600 -0.064 0.000 2.117 260 M HA -0.134 4.348 4.480 0.003 0.000 0.262 260 M C 2.286 178.511 176.300 -0.125 0.000 1.065 260 M CA 1.917 57.164 55.300 -0.089 0.000 1.114 260 M CB -1.765 30.786 32.600 -0.082 0.000 1.361 260 M HN 0.390 nan 8.290 nan 0.000 0.408 261 T N 0.264 114.750 114.554 -0.113 0.000 2.746 261 T HA -0.114 4.238 4.350 0.003 0.000 0.267 261 T C 2.048 176.626 174.700 -0.204 0.000 1.039 261 T CA 1.206 63.231 62.100 -0.126 0.000 1.142 261 T CB -0.125 68.689 68.868 -0.089 0.000 0.866 261 T HN 0.364 nan 8.240 nan 0.000 0.444 262 R N 0.176 120.526 120.500 -0.251 0.000 2.075 262 R HA 0.021 4.363 4.340 0.003 0.000 0.232 262 R C 2.410 178.263 176.300 -0.746 0.000 1.126 262 R CA 0.920 56.744 56.100 -0.460 0.000 0.963 262 R CB -0.547 29.540 30.300 -0.354 0.000 0.858 262 R HN 0.245 nan 8.270 nan 0.000 0.435 263 L N 0.640 121.590 121.223 -0.454 0.000 2.017 263 L HA -0.175 4.167 4.340 0.003 0.000 0.208 263 L C 2.061 178.729 176.870 -0.337 0.000 1.073 263 L CA 1.816 56.428 54.840 -0.380 0.000 0.745 263 L CB -0.290 41.650 42.059 -0.198 0.000 0.894 263 L HN 0.110 nan 8.230 nan 0.000 0.432 264 M N -0.074 119.378 119.600 -0.248 0.000 2.159 264 M HA -0.149 4.333 4.480 0.003 0.000 0.263 264 M C 2.507 178.717 176.300 -0.150 0.000 1.063 264 M CA 2.099 57.301 55.300 -0.163 0.000 1.110 264 M CB -1.843 30.687 32.600 -0.117 0.000 1.374 264 M HN 0.549 nan 8.290 nan 0.000 0.411 265 E N -0.100 119.966 120.200 -0.224 0.000 2.077 265 E HA -0.209 4.143 4.350 0.003 0.000 0.193 265 E C 1.765 178.311 176.600 -0.090 0.000 0.989 265 E CA 1.773 58.075 56.400 -0.164 0.000 0.800 265 E CB -1.240 28.331 29.700 -0.215 0.000 0.746 265 E HN 0.613 nan 8.360 nan 0.000 0.452 266 H N -0.028 118.891 119.070 -0.252 0.000 2.389 266 H HA 0.100 4.658 4.556 0.003 0.000 0.299 266 H C 2.256 177.601 175.328 0.029 0.000 1.081 266 H CA 1.286 57.147 56.048 -0.311 0.000 1.345 266 H CB -0.297 28.942 29.762 -0.872 0.000 1.393 266 H HN 0.351 nan 8.280 nan 0.000 0.520 267 L N -0.552 120.688 121.223 0.028 0.000 2.478 267 L HA 0.070 4.412 4.340 0.003 0.000 0.223 267 L C 1.415 178.422 176.870 0.227 0.000 1.140 267 L CA 0.654 55.572 54.840 0.131 0.000 0.842 267 L CB -0.135 41.875 42.059 -0.083 0.000 0.953 267 L HN 0.418 nan 8.230 nan 0.000 0.452 268 G N 0.761 109.651 108.800 0.149 0.000 2.160 268 G HA2 -0.261 3.701 3.960 0.003 0.000 0.244 268 G HA3 -0.261 3.701 3.960 0.003 0.000 0.244 268 G C -0.077 174.869 174.900 0.077 0.000 1.022 268 G CA -0.145 45.030 45.100 0.125 0.000 0.741 268 G HN 0.227 nan 8.290 nan 0.000 0.508 269 L N -0.142 121.105 121.223 0.039 0.000 2.334 269 L HA 0.585 4.926 4.340 0.003 0.000 0.276 269 L C 0.545 177.414 176.870 -0.001 0.000 1.014 269 L CA -0.985 53.867 54.840 0.019 0.000 0.815 269 L CB 1.515 43.578 42.059 0.006 0.000 1.268 269 L HN 0.155 nan 8.230 nan 0.000 0.428 270 E N 2.412 122.614 120.200 0.004 0.000 2.313 270 E HA 0.389 4.741 4.350 0.003 0.000 0.272 270 E C -0.755 175.841 176.600 -0.007 0.000 1.038 270 E CA -0.581 55.818 56.400 -0.001 0.000 0.863 270 E CB 2.008 31.712 29.700 0.007 0.000 1.060 270 E HN 0.400 nan 8.360 nan 0.000 0.402 271 I N 4.810 125.374 120.570 -0.010 0.000 2.337 271 I HA 0.133 4.305 4.170 0.003 0.000 0.291 271 I C -1.743 174.382 176.117 0.013 0.000 1.046 271 I CA -1.818 59.478 61.300 -0.007 0.000 1.324 271 I CB 0.423 38.412 38.000 -0.018 0.000 1.409 271 I HN 0.259 nan 8.210 nan 0.000 0.494 272 P HA 0.202 nan 4.420 nan 0.000 0.274 272 P C -0.575 176.765 177.300 0.068 0.000 1.237 272 P CA -0.493 62.632 63.100 0.040 0.000 0.793 272 P CB 0.775 32.500 31.700 0.042 0.000 0.977 273 A N 1.463 124.323 122.820 0.067 0.000 2.445 273 A HA 0.181 4.503 4.320 0.003 0.000 0.242 273 A C -0.753 176.929 177.584 0.165 0.000 1.075 273 A CA -0.320 51.773 52.037 0.093 0.000 0.777 273 A CB -0.264 18.765 19.000 0.049 0.000 1.013 273 A HN 0.689 nan 8.150 nan 0.000 0.493 274 W N 2.413 123.701 121.300 -0.020 0.000 2.283 274 W HA 0.399 5.061 4.660 0.003 0.000 0.317 274 W C -0.652 175.851 176.519 -0.027 0.000 1.042 274 W CA -0.936 56.394 57.345 -0.025 0.000 1.348 274 W CB 1.013 30.453 29.460 -0.032 0.000 1.216 274 W HN 0.721 nan 8.180 nan 0.000 0.404 275 D N 5.209 125.393 120.400 -0.360 0.000 2.395 275 D HA 0.218 4.860 4.640 0.003 0.000 0.250 275 D C 1.112 176.979 176.300 -0.722 0.000 1.203 275 D CA 1.220 54.974 54.000 -0.410 0.000 0.872 275 D CB -0.221 40.439 40.800 -0.234 0.000 0.941 275 D HN 0.676 nan 8.370 nan 0.000 0.504 276 G N 1.702 109.593 108.800 -1.516 0.000 2.757 276 G HA2 -0.194 3.767 3.960 0.003 0.000 0.638 276 G HA3 -0.194 3.767 3.960 0.003 0.000 0.638 276 G C -2.844 171.284 174.900 -1.286 0.000 1.344 276 G CA -1.251 42.834 45.100 -1.692 0.000 0.855 276 G HN -0.039 nan 8.290 nan 0.000 0.537 277 P HA 0.336 nan 4.420 nan 0.000 0.261 277 P C -0.238 177.004 177.300 -0.096 0.000 1.203 277 P CA 0.374 63.454 63.100 -0.033 0.000 0.767 277 P CB 0.464 32.166 31.700 0.002 0.000 0.785 278 R N 2.527 123.020 120.500 -0.011 0.000 2.621 278 R HA 0.504 4.846 4.340 0.003 0.000 0.284 278 R C -1.273 175.038 176.300 0.018 0.000 0.998 278 R CA -0.994 55.090 56.100 -0.027 0.000 0.895 278 R CB 1.803 32.069 30.300 -0.056 0.000 1.195 278 R HN 0.135 nan 8.270 nan 0.000 0.450 279 V N 3.786 123.701 119.914 0.001 0.000 2.370 279 V HA 0.409 4.531 4.120 0.003 0.000 0.283 279 V C -0.394 175.701 176.094 0.002 0.000 1.023 279 V CA -0.884 61.423 62.300 0.011 0.000 0.857 279 V CB 1.569 33.397 31.823 0.007 0.000 0.985 279 V HN 0.489 nan 8.190 nan 0.000 0.443 280 L N 4.179 125.406 121.223 0.005 0.000 2.319 280 L HA 0.581 4.923 4.340 0.003 0.000 0.281 280 L C 1.094 177.953 176.870 -0.018 0.000 1.005 280 L CA 0.375 55.205 54.840 -0.017 0.000 0.828 280 L CB 1.491 43.528 42.059 -0.038 0.000 1.227 280 L HN 0.547 nan 8.230 nan 0.000 0.415 281 E N 3.722 123.909 120.200 -0.021 0.000 2.072 281 E HA 0.056 4.407 4.350 0.003 0.000 0.190 281 E C 0.041 176.626 176.600 -0.025 0.000 0.982 281 E CA 1.008 57.398 56.400 -0.018 0.000 0.803 281 E CB 0.176 29.865 29.700 -0.019 0.000 0.755 281 E HN 0.568 nan 8.360 nan 0.000 0.453 282 R N -0.488 119.989 120.500 -0.038 0.000 2.750 282 R HA 0.596 4.938 4.340 0.003 0.000 0.281 282 R C -0.629 175.627 176.300 -0.073 0.000 0.972 282 R CA -0.566 55.508 56.100 -0.044 0.000 0.912 282 R CB 2.095 32.379 30.300 -0.027 0.000 1.187 282 R HN -0.019 nan 8.270 nan 0.000 0.464 283 A N 3.067 125.834 122.820 -0.088 0.000 2.445 283 A HA 0.340 4.661 4.320 0.003 0.000 0.242 283 A C -0.164 177.377 177.584 -0.072 0.000 1.075 283 A CA -0.108 51.861 52.037 -0.114 0.000 0.777 283 A CB 0.301 19.229 19.000 -0.120 0.000 1.013 283 A HN 0.567 nan 8.150 nan 0.000 0.493 284 L N 1.489 122.667 121.223 -0.075 0.000 2.365 284 L HA 0.423 4.765 4.340 0.003 0.000 0.267 284 L C -1.861 174.986 176.870 -0.039 0.000 1.033 284 L CA -2.075 52.736 54.840 -0.049 0.000 0.802 284 L CB 1.129 43.159 42.059 -0.047 0.000 1.267 284 L HN 0.501 nan 8.230 nan 0.000 0.457 285 P HA 0.102 nan 4.420 nan 0.000 0.269 285 P C -2.510 174.781 177.300 -0.016 0.000 1.217 285 P CA -0.725 62.367 63.100 -0.015 0.000 0.783 285 P CB -0.380 31.315 31.700 -0.008 0.000 0.898 286 P HA 0.069 nan 4.420 nan 0.000 0.268 286 P C -0.284 177.016 177.300 0.001 0.000 1.204 286 P CA 0.255 63.353 63.100 -0.003 0.000 0.768 286 P CB 0.530 32.237 31.700 0.012 0.000 0.842 287 L N 4.544 125.767 121.223 -0.001 0.000 2.464 287 L HA 0.233 4.574 4.340 0.003 0.000 0.264 287 L C -1.722 175.157 176.870 0.015 0.000 1.199 287 L CA -1.917 52.925 54.840 0.003 0.000 0.818 287 L CB -0.462 41.596 42.059 -0.001 0.000 1.102 287 L HN 0.243 nan 8.230 nan 0.000 0.473 288 P HA 0.100 nan 4.420 nan 0.000 0.265 288 P C -1.269 176.051 177.300 0.035 0.000 1.193 288 P CA -0.051 63.064 63.100 0.025 0.000 0.765 288 P CB 0.425 32.138 31.700 0.021 0.000 0.823 289 R N 2.310 122.839 120.500 0.048 0.000 2.854 289 R HA 0.785 5.127 4.340 0.003 0.000 0.271 289 R C -2.666 173.680 176.300 0.077 0.000 0.994 289 R CA -2.202 53.938 56.100 0.067 0.000 0.945 289 R CB -0.445 29.905 30.300 0.083 0.000 1.194 289 R HN 0.157 nan 8.270 nan 0.000 0.476 290 P HA 0.183 nan 4.420 nan 0.000 0.269 290 P C -2.336 175.017 177.300 0.088 0.000 1.215 290 P CA -0.882 62.274 63.100 0.094 0.000 0.780 290 P CB -0.055 31.720 31.700 0.126 0.000 0.898 291 P HA 0.056 nan 4.420 nan 0.000 0.269 291 P C -0.515 176.759 177.300 -0.044 0.000 1.209 291 P CA -0.018 63.086 63.100 0.008 0.000 0.776 291 P CB 0.248 31.943 31.700 -0.009 0.000 0.876 292 T N 3.614 118.103 114.554 -0.109 0.000 2.919 292 T HA 0.310 4.661 4.350 0.003 0.000 0.302 292 T C -1.806 172.647 174.700 -0.411 0.000 1.031 292 T CA -0.502 61.394 62.100 -0.339 0.000 1.127 292 T CB -0.506 68.222 68.868 -0.234 0.000 0.952 292 T HN 0.399 nan 8.240 nan 0.000 0.540 293 P HA 0.270 nan 4.420 nan 0.000 0.274 293 P C -0.568 176.538 177.300 -0.324 0.000 1.246 293 P CA -0.722 62.105 63.100 -0.454 0.000 0.795 293 P CB 0.468 31.827 31.700 -0.567 0.000 1.006 294 K N 0.870 121.150 120.400 -0.201 0.000 2.278 294 K HA 0.366 4.688 4.320 0.003 0.000 0.289 294 K C 0.499 177.025 176.600 -0.124 0.000 1.080 294 K CA -0.312 55.895 56.287 -0.134 0.000 0.934 294 K CB -0.631 31.813 32.500 -0.094 0.000 1.093 294 K HN 0.370 nan 8.250 nan 0.000 0.459 295 L N 0.000 121.163 121.223 -0.101 0.000 2.949 295 L HA 0.000 4.342 4.340 0.003 0.000 0.249 295 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 295 L CB 0.000 42.063 42.059 0.006 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502