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_C 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 RLCTVAKXXX XXXCRGELRD TILDWEDSLP DRDLALADEA SRNADLSITL DATA SEQUENCE GTSLQIRPSG NLPLATKRRG GRLVIVNLQP TKHDRHADLR IHGYVDEVMT DATA SEQUENCE RLMEHLGLEI PAWDGPRVLE RALPPLPRPP TPK 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 0.000 176.078 176.300 -0.370 0.000 2.045 12 D CA 0.000 53.773 54.000 -0.378 0.000 0.868 12 D CB 0.000 40.688 40.800 -0.186 0.000 0.688 13 K N 1.783 121.973 120.400 -0.350 0.000 2.417 13 K HA 0.473 4.793 4.320 -0.000 0.000 0.196 13 K C 1.129 177.740 176.600 0.018 0.000 1.023 13 K CA 0.317 56.443 56.287 -0.269 0.000 1.122 13 K CB 0.379 32.562 32.500 -0.529 0.000 0.850 13 K HN 0.667 nan 8.250 nan 0.000 0.521 14 G N 2.029 110.828 108.800 -0.002 0.000 2.641 14 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.254 14 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.254 14 G C -0.926 174.007 174.900 0.055 0.000 1.315 14 G CA -0.550 44.575 45.100 0.042 0.000 0.907 14 G HN 0.277 nan 8.290 nan 0.000 0.572 15 K N 0.065 120.500 120.400 0.059 0.000 2.310 15 K HA 0.440 4.760 4.320 -0.000 0.000 0.290 15 K C -0.084 176.570 176.600 0.091 0.000 1.077 15 K CA -0.240 56.081 56.287 0.056 0.000 0.922 15 K CB 0.382 32.902 32.500 0.033 0.000 1.057 15 K HN 0.572 nan 8.250 nan 0.000 0.479 16 C N 1.320 120.681 119.300 0.102 0.000 2.391 16 C HA 0.543 5.002 4.460 -0.000 0.000 0.339 16 C C 1.411 176.459 174.990 0.096 0.000 1.205 16 C CA -0.424 58.674 59.018 0.133 0.000 1.937 16 C CB 0.606 28.455 27.740 0.181 0.000 2.341 16 C HN 1.098 nan 8.230 nan 0.000 0.516 17 G N 2.212 111.070 108.800 0.096 0.000 2.225 17 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.267 17 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.267 17 G C -0.039 174.893 174.900 0.052 0.000 1.024 17 G CA -0.077 45.069 45.100 0.077 0.000 0.784 17 G HN 0.740 nan 8.290 nan 0.000 0.507 18 L N 0.387 121.634 121.223 0.040 0.000 2.483 18 L HA 0.255 4.595 4.340 -0.000 0.000 0.276 18 L C -1.298 175.574 176.870 0.004 0.000 1.213 18 L CA -1.682 53.170 54.840 0.019 0.000 0.843 18 L CB 0.308 42.374 42.059 0.013 0.000 1.107 18 L HN -0.022 nan 8.230 nan 0.000 0.487 19 P HA 0.043 nan 4.420 nan 0.000 0.266 19 P C -0.854 176.404 177.300 -0.071 0.000 1.195 19 P CA -0.069 63.021 63.100 -0.016 0.000 0.768 19 P CB 0.437 32.132 31.700 -0.009 0.000 0.838 20 E N 1.619 121.753 120.200 -0.109 0.000 2.343 20 E HA 0.328 4.678 4.350 -0.000 0.000 0.269 20 E C -0.154 176.182 176.600 -0.440 0.000 1.047 20 E CA -0.360 55.853 56.400 -0.311 0.000 0.874 20 E CB 0.554 29.997 29.700 -0.428 0.000 1.033 20 E HN 0.360 nan 8.360 nan 0.000 0.409 21 I N 2.450 122.680 120.570 -0.566 0.000 2.530 21 I HA 0.331 4.501 4.170 -0.000 0.000 0.297 21 I C -0.895 174.820 176.117 -0.670 0.000 1.011 21 I CA -0.680 60.309 61.300 -0.518 0.000 1.107 21 I CB 0.989 38.617 38.000 -0.620 0.000 1.285 21 I HN 0.348 nan 8.210 nan 0.000 0.436 22 F N 2.924 122.825 119.950 -0.082 0.000 2.499 22 F HA 0.351 4.878 4.527 -0.000 0.000 0.333 22 F C -0.069 175.726 175.800 -0.009 0.000 1.138 22 F CA -0.993 56.987 58.000 -0.033 0.000 0.945 22 F CB 1.027 40.009 39.000 -0.029 0.000 1.181 22 F HN 0.319 nan 8.300 nan 0.000 0.435 23 D N 5.115 125.617 120.400 0.169 0.000 2.389 23 D HA 0.150 4.790 4.640 -0.000 0.000 0.247 23 D C -2.047 174.331 176.300 0.129 0.000 1.128 23 D CA -0.871 53.206 54.000 0.127 0.000 0.884 23 D CB 0.825 41.700 40.800 0.125 0.000 1.194 23 D HN 0.183 nan 8.370 nan 0.000 0.441 24 P HA 0.111 nan 4.420 nan 0.000 0.272 24 P C -2.080 175.271 177.300 0.085 0.000 1.230 24 P CA -1.157 61.993 63.100 0.083 0.000 0.788 24 P CB 0.262 31.999 31.700 0.062 0.000 0.949 25 P HA -0.221 nan 4.420 nan 0.000 0.216 25 P C 1.292 178.646 177.300 0.090 0.000 1.154 25 P CA 1.770 64.918 63.100 0.080 0.000 0.865 25 P CB 0.002 31.742 31.700 0.066 0.000 0.789 26 E N -0.752 119.497 120.200 0.082 0.000 2.051 26 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 26 E C 2.105 178.765 176.600 0.099 0.000 0.991 26 E CA 0.971 57.423 56.400 0.088 0.000 0.799 26 E CB -0.611 29.130 29.700 0.068 0.000 0.748 26 E HN 0.266 nan 8.360 nan 0.000 0.449 27 E N 0.198 120.451 120.200 0.089 0.000 2.106 27 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 27 E C 2.106 178.769 176.600 0.105 0.000 0.984 27 E CA 0.463 56.917 56.400 0.091 0.000 0.806 27 E CB -0.151 29.597 29.700 0.079 0.000 0.750 27 E HN 0.153 nan 8.360 nan 0.000 0.458 28 L N 1.673 122.959 121.223 0.104 0.000 2.017 28 L HA -0.218 4.121 4.340 -0.000 0.000 0.208 28 L C 2.567 179.505 176.870 0.115 0.000 1.073 28 L CA 2.719 57.619 54.840 0.099 0.000 0.745 28 L CB -0.806 41.310 42.059 0.095 0.000 0.894 28 L HN 0.164 nan 8.230 nan 0.000 0.432 29 E N -0.215 120.072 120.200 0.145 0.000 2.058 29 E HA -0.323 4.027 4.350 -0.000 0.000 0.194 29 E C 2.420 179.216 176.600 0.327 0.000 0.997 29 E CA 1.759 58.293 56.400 0.223 0.000 0.801 29 E CB -0.846 28.999 29.700 0.242 0.000 0.746 29 E HN 0.580 nan 8.360 nan 0.000 0.450 30 R N 0.169 120.824 120.500 0.258 0.000 2.081 30 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 30 R C 2.559 178.999 176.300 0.234 0.000 1.131 30 R CA 1.784 58.036 56.100 0.253 0.000 0.960 30 R CB -0.181 30.210 30.300 0.152 0.000 0.856 30 R HN 0.396 nan 8.270 nan 0.000 0.436 31 K N -0.214 120.284 120.400 0.163 0.000 2.097 31 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 31 K C 1.976 178.645 176.600 0.115 0.000 1.050 31 K CA 1.380 57.739 56.287 0.120 0.000 0.938 31 K CB 0.058 32.606 32.500 0.081 0.000 0.718 31 K HN 0.047 nan 8.250 nan 0.000 0.442 32 V N -0.185 119.793 119.914 0.107 0.000 2.427 32 V HA -0.200 3.919 4.120 -0.000 0.000 0.248 32 V C 1.723 177.881 176.094 0.106 0.000 1.051 32 V CA 1.470 63.788 62.300 0.029 0.000 1.048 32 V CB -0.524 31.244 31.823 -0.091 0.000 0.666 32 V HN 0.412 nan 8.190 nan 0.000 0.456 33 W N 0.280 121.701 121.300 0.202 0.000 2.388 33 W HA -0.141 4.519 4.660 -0.000 0.000 0.294 33 W C 2.603 179.185 176.519 0.106 0.000 1.212 33 W CA 1.347 58.776 57.345 0.140 0.000 1.271 33 W CB -0.043 29.436 29.460 0.032 0.000 1.126 33 W HN 0.186 nan 8.180 nan 0.000 0.535 34 E N 0.546 120.929 120.200 0.305 0.000 2.106 34 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 34 E C 1.942 178.621 176.600 0.131 0.000 0.984 34 E CA 1.154 57.671 56.400 0.195 0.000 0.806 34 E CB -0.638 29.145 29.700 0.138 0.000 0.750 34 E HN 0.145 nan 8.360 nan 0.000 0.458 35 L N 0.256 121.530 121.223 0.085 0.000 2.046 35 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 35 L C 2.143 178.992 176.870 -0.036 0.000 1.077 35 L CA 2.226 57.073 54.840 0.011 0.000 0.747 35 L CB -1.099 40.949 42.059 -0.020 0.000 0.896 35 L HN 0.163 nan 8.230 nan 0.000 0.432 36 A N -0.366 122.425 122.820 -0.049 0.000 1.902 36 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 36 A C 2.557 180.050 177.584 -0.152 0.000 1.181 36 A CA 1.774 53.631 52.037 -0.300 0.000 0.623 36 A CB -0.671 18.136 19.000 -0.320 0.000 0.818 36 A HN 0.511 nan 8.150 nan 0.000 0.443 37 R N -0.323 120.322 120.500 0.241 0.000 2.083 37 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 37 R C 2.034 178.483 176.300 0.250 0.000 1.137 37 R CA 1.743 58.081 56.100 0.397 0.000 0.951 37 R CB -0.444 30.038 30.300 0.305 0.000 0.851 37 R HN 0.535 nan 8.270 nan 0.000 0.434 38 L N 0.176 121.475 121.223 0.126 0.000 2.046 38 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 38 L C 2.494 179.398 176.870 0.056 0.000 1.077 38 L CA 0.948 55.834 54.840 0.075 0.000 0.747 38 L CB -0.368 41.708 42.059 0.029 0.000 0.896 38 L HN 0.089 nan 8.230 nan 0.000 0.432 39 V N -1.319 118.593 119.914 -0.004 0.000 2.295 39 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 39 V C 2.276 178.410 176.094 0.066 0.000 1.049 39 V CA 1.663 63.942 62.300 -0.034 0.000 1.024 39 V CB -0.547 31.191 31.823 -0.141 0.000 0.648 39 V HN 0.517 nan 8.190 nan 0.000 0.447 40 W N 0.308 121.652 121.300 0.074 0.000 2.358 40 W HA -0.124 4.536 4.660 -0.000 0.000 0.303 40 W C 2.486 179.038 176.519 0.054 0.000 1.208 40 W CA 1.289 58.675 57.345 0.069 0.000 1.274 40 W CB -0.745 28.763 29.460 0.081 0.000 1.138 40 W HN 0.368 nan 8.180 nan 0.000 0.515 41 Q N -0.471 119.497 119.800 0.280 0.000 2.432 41 Q HA 0.017 4.357 4.340 -0.000 0.000 0.205 41 Q C 0.561 176.629 176.000 0.114 0.000 0.945 41 Q CA 0.362 56.265 55.803 0.167 0.000 0.924 41 Q CB 0.122 28.945 28.738 0.141 0.000 1.016 41 Q HN -0.100 nan 8.270 nan 0.000 0.503 42 S N -0.138 115.625 115.700 0.105 0.000 2.554 42 S HA 0.182 4.652 4.470 -0.000 0.000 0.278 42 S C 0.700 175.342 174.600 0.071 0.000 1.242 42 S CA -0.570 57.672 58.200 0.069 0.000 1.051 42 S CB 1.740 64.966 63.200 0.044 0.000 0.986 42 S HN 0.112 nan 8.310 nan 0.000 0.502 43 S N 1.545 117.278 115.700 0.055 0.000 2.439 43 S HA 0.102 4.572 4.470 -0.000 0.000 0.224 43 S C 0.788 175.418 174.600 0.050 0.000 1.029 43 S CA 0.061 58.292 58.200 0.052 0.000 0.946 43 S CB 0.229 63.453 63.200 0.040 0.000 0.797 43 S HN 0.587 nan 8.310 nan 0.000 0.504 44 S N 1.728 117.454 115.700 0.043 0.000 2.652 44 S HA 0.483 4.953 4.470 -0.000 0.000 0.252 44 S C -0.891 173.733 174.600 0.040 0.000 1.219 44 S CA -0.508 57.720 58.200 0.046 0.000 1.151 44 S CB 0.541 63.762 63.200 0.034 0.000 1.080 44 S HN 0.034 nan 8.310 nan 0.000 0.481 45 V N 5.256 125.203 119.914 0.056 0.000 2.407 45 V HA 0.532 4.652 4.120 -0.000 0.000 0.278 45 V C -0.107 176.021 176.094 0.057 0.000 1.037 45 V CA -0.531 61.784 62.300 0.024 0.000 0.900 45 V CB 1.513 33.360 31.823 0.039 0.000 0.983 45 V HN 0.620 nan 8.190 nan 0.000 0.459 46 V N 5.786 125.686 119.914 -0.023 0.000 2.448 46 V HA 0.501 4.621 4.120 -0.000 0.000 0.295 46 V C -0.548 175.434 176.094 -0.186 0.000 1.025 46 V CA -0.501 61.786 62.300 -0.023 0.000 0.859 46 V CB 1.563 33.376 31.823 -0.017 0.000 0.988 46 V HN 0.653 nan 8.190 nan 0.000 0.431 47 F N 3.479 123.299 119.950 -0.217 0.000 2.422 47 F HA 0.557 5.084 4.527 -0.000 0.000 0.333 47 F C 0.664 176.222 175.800 -0.403 0.000 1.095 47 F CA -0.352 57.520 58.000 -0.213 0.000 1.038 47 F CB 1.246 40.142 39.000 -0.174 0.000 1.156 47 F HN 0.452 nan 8.300 nan 0.000 0.483 48 H N 1.359 120.490 119.070 0.102 0.000 2.708 48 H HA 0.308 4.864 4.556 -0.000 0.000 0.320 48 H C -0.495 174.857 175.328 0.040 0.000 0.991 48 H CA -0.593 55.479 56.048 0.040 0.000 1.243 48 H CB 1.542 31.316 29.762 0.020 0.000 1.446 48 H HN 0.597 nan 8.280 nan 0.000 0.502 49 T N 0.888 115.497 114.554 0.091 0.000 2.888 49 T HA 0.714 5.064 4.350 -0.000 0.000 0.284 49 T C 0.620 175.362 174.700 0.070 0.000 1.017 49 T CA -0.905 61.243 62.100 0.080 0.000 1.022 49 T CB 2.460 71.391 68.868 0.105 0.000 1.013 49 T HN 0.588 nan 8.240 nan 0.000 0.465 50 G N -0.287 108.548 108.800 0.059 0.000 3.140 50 G HA2 0.621 4.581 3.960 -0.000 0.000 0.271 50 G HA3 0.621 4.581 3.960 -0.000 0.000 0.271 50 G C 0.878 175.821 174.900 0.071 0.000 1.370 50 G CA -0.506 44.638 45.100 0.073 0.000 1.014 50 G HN 0.996 nan 8.290 nan 0.000 0.541 51 A N -0.882 122.010 122.820 0.121 0.000 2.125 51 A HA 0.141 4.461 4.320 -0.000 0.000 0.219 51 A C 2.402 179.993 177.584 0.011 0.000 1.156 51 A CA 2.219 54.310 52.037 0.091 0.000 0.671 51 A CB -0.784 18.302 19.000 0.144 0.000 0.794 51 A HN 1.195 nan 8.150 nan 0.000 0.459 52 G N 0.837 109.645 108.800 0.012 0.000 2.448 52 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.219 52 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.219 52 G C 1.375 176.263 174.900 -0.019 0.000 1.127 52 G CA 1.063 46.157 45.100 -0.010 0.000 0.766 52 G HN 0.922 nan 8.290 nan 0.000 0.552 53 I N -2.352 118.194 120.570 -0.041 0.000 3.291 53 I HA 0.241 4.411 4.170 -0.000 0.000 0.279 53 I C 1.578 177.684 176.117 -0.019 0.000 1.294 53 I CA 0.811 62.053 61.300 -0.098 0.000 1.428 53 I CB 0.460 38.309 38.000 -0.252 0.000 1.070 53 I HN -0.063 nan 8.210 nan 0.000 0.478 54 S N 0.293 116.010 115.700 0.027 0.000 2.559 54 S HA 0.026 4.496 4.470 -0.000 0.000 0.226 54 S C 1.813 176.393 174.600 -0.033 0.000 1.000 54 S CA 0.593 58.825 58.200 0.054 0.000 0.948 54 S CB 0.083 63.318 63.200 0.059 0.000 0.870 54 S HN 0.709 nan 8.310 nan 0.000 0.497 55 T N 0.825 115.351 114.554 -0.047 0.000 2.788 55 T HA 0.009 4.359 4.350 -0.000 0.000 0.268 55 T C 1.852 176.515 174.700 -0.062 0.000 1.044 55 T CA 1.098 63.154 62.100 -0.075 0.000 1.139 55 T CB -0.429 68.408 68.868 -0.052 0.000 0.867 55 T HN 0.295 nan 8.240 nan 0.000 0.454 56 A N 0.767 123.565 122.820 -0.036 0.000 2.209 56 A HA 0.221 4.541 4.320 -0.000 0.000 0.212 56 A C 2.374 179.919 177.584 -0.067 0.000 1.158 56 A CA 1.067 53.075 52.037 -0.048 0.000 0.742 56 A CB -0.606 18.372 19.000 -0.036 0.000 0.790 56 A HN 0.493 nan 8.150 nan 0.000 0.472 57 S N -1.930 113.724 115.700 -0.075 0.000 2.556 57 S HA 0.382 4.852 4.470 -0.000 0.000 0.216 57 S C 1.327 175.866 174.600 -0.102 0.000 0.970 57 S CA 0.742 58.881 58.200 -0.100 0.000 0.912 57 S CB 0.232 63.352 63.200 -0.133 0.000 0.790 57 S HN 1.471 nan 8.310 nan 0.000 0.504 58 G N 1.424 110.159 108.800 -0.107 0.000 2.176 58 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.232 58 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.232 58 G C -0.005 174.778 174.900 -0.195 0.000 0.986 58 G CA -0.334 44.693 45.100 -0.122 0.000 0.643 58 G HN 0.476 nan 8.290 nan 0.000 0.522 59 I N 3.344 123.785 120.570 -0.215 0.000 2.304 59 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 59 I C -1.634 174.230 176.117 -0.421 0.000 1.018 59 I CA -2.378 58.720 61.300 -0.337 0.000 1.260 59 I CB 1.537 39.455 38.000 -0.136 0.000 1.390 59 I HN -0.081 nan 8.210 nan 0.000 0.475 60 P HA 0.100 nan 4.420 nan 0.000 0.274 60 P C -1.059 175.933 177.300 -0.513 0.000 1.231 60 P CA -0.321 62.466 63.100 -0.522 0.000 0.790 60 P CB 0.829 32.166 31.700 -0.606 0.000 0.951 61 D N 1.127 121.309 120.400 -0.365 0.000 2.425 61 D HA 0.087 4.726 4.640 -0.000 0.000 0.274 61 D C 0.683 176.641 176.300 -0.570 0.000 1.242 61 D CA 0.016 53.796 54.000 -0.366 0.000 1.060 61 D CB -0.278 40.449 40.800 -0.121 0.000 1.112 61 D HN 0.248 nan 8.370 nan 0.000 0.561 62 F N -1.663 118.170 119.950 -0.195 0.000 2.453 62 F HA 0.318 4.845 4.527 -0.000 0.000 0.284 62 F C 2.249 177.989 175.800 -0.101 0.000 1.065 62 F CA 0.040 57.832 58.000 -0.348 0.000 1.411 62 F CB 0.225 38.937 39.000 -0.480 0.000 1.131 62 F HN 0.006 nan 8.300 nan 0.000 0.582 63 R N -0.050 120.560 120.500 0.183 0.000 2.508 63 R HA 0.262 4.602 4.340 -0.000 0.000 0.300 63 R C 0.899 177.264 176.300 0.109 0.000 0.970 63 R CA -0.086 56.129 56.100 0.192 0.000 1.102 63 R CB 0.407 30.840 30.300 0.221 0.000 1.246 63 R HN 0.165 nan 8.270 nan 0.000 0.539 64 G N 1.624 110.460 108.800 0.060 0.000 2.684 64 G HA2 0.075 4.035 3.960 -0.000 0.000 0.255 64 G HA3 0.075 4.035 3.960 -0.000 0.000 0.255 64 G C -1.689 173.249 174.900 0.064 0.000 1.219 64 G CA -1.026 44.094 45.100 0.034 0.000 0.901 64 G HN -0.159 nan 8.290 nan 0.000 0.548 65 P HA -0.113 nan 4.420 nan 0.000 0.217 65 P C 0.764 178.240 177.300 0.293 0.000 1.148 65 P CA 1.383 64.559 63.100 0.126 0.000 0.828 65 P CB 0.055 31.788 31.700 0.055 0.000 0.783 66 H N -1.913 117.152 119.070 -0.007 0.000 2.475 66 H HA 0.313 4.869 4.556 -0.000 0.000 0.276 66 H C 1.048 176.333 175.328 -0.072 0.000 1.126 66 H CA -0.845 55.185 56.048 -0.029 0.000 1.023 66 H CB 0.267 30.006 29.762 -0.039 0.000 1.669 66 H HN 0.075 nan 8.280 nan 0.000 0.573 67 G N 0.322 109.151 108.800 0.049 0.000 2.664 67 G HA2 0.056 4.016 3.960 -0.000 0.000 0.242 67 G HA3 0.056 4.016 3.960 -0.000 0.000 0.242 67 G C 1.241 176.098 174.900 -0.071 0.000 1.225 67 G CA -0.401 44.666 45.100 -0.055 0.000 0.849 67 G HN 0.132 nan 8.290 nan 0.000 0.581 68 V N 0.389 120.161 119.914 -0.238 0.000 2.255 68 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 68 V C 2.354 178.546 176.094 0.163 0.000 1.051 68 V CA 2.063 64.251 62.300 -0.187 0.000 1.018 68 V CB -0.871 30.644 31.823 -0.514 0.000 0.641 68 V HN 0.845 nan 8.190 nan 0.000 0.445 69 W N -0.162 121.256 121.300 0.197 0.000 2.418 69 W HA -0.133 4.527 4.660 -0.000 0.000 0.292 69 W C 2.603 179.191 176.519 0.114 0.000 1.213 69 W CA 0.720 58.178 57.345 0.189 0.000 1.283 69 W CB -0.724 28.878 29.460 0.237 0.000 1.119 69 W HN 0.161 nan 8.180 nan 0.000 0.542 70 T N 0.869 115.606 114.554 0.305 0.000 2.674 70 T HA -0.222 4.127 4.350 -0.000 0.000 0.265 70 T C 1.861 176.638 174.700 0.130 0.000 1.039 70 T CA 1.359 63.570 62.100 0.186 0.000 1.150 70 T CB -0.373 68.581 68.868 0.144 0.000 0.864 70 T HN -0.086 nan 8.240 nan 0.000 0.427 71 M N 1.212 120.871 119.600 0.098 0.000 2.159 71 M HA -0.019 4.461 4.480 -0.000 0.000 0.263 71 M C 2.281 178.627 176.300 0.077 0.000 1.063 71 M CA 1.226 56.552 55.300 0.043 0.000 1.110 71 M CB -1.175 31.421 32.600 -0.008 0.000 1.374 71 M HN 0.384 nan 8.290 nan 0.000 0.411 72 E N 0.445 120.732 120.200 0.145 0.000 2.110 72 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 72 E C 1.570 178.236 176.600 0.110 0.000 0.988 72 E CA 1.169 57.663 56.400 0.156 0.000 0.804 72 E CB 0.108 29.967 29.700 0.266 0.000 0.745 72 E HN 0.572 nan 8.360 nan 0.000 0.458 73 E N -0.377 119.892 120.200 0.114 0.000 2.358 73 E HA -0.048 4.301 4.350 -0.000 0.000 0.195 73 E C 1.462 178.093 176.600 0.052 0.000 1.010 73 E CA 0.253 56.698 56.400 0.074 0.000 0.856 73 E CB 0.217 29.966 29.700 0.082 0.000 0.795 73 E HN 0.126 nan 8.360 nan 0.000 0.504 74 R N -0.558 119.972 120.500 0.050 0.000 2.393 74 R HA 0.126 4.466 4.340 -0.000 0.000 0.244 74 R C 0.771 177.084 176.300 0.021 0.000 0.920 74 R CA 0.410 56.528 56.100 0.030 0.000 1.076 74 R CB 0.882 31.195 30.300 0.022 0.000 1.119 74 R HN 0.139 nan 8.270 nan 0.000 0.524 75 G N 1.342 110.159 108.800 0.028 0.000 2.160 75 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.251 75 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.251 75 G C 0.001 174.912 174.900 0.018 0.000 1.008 75 G CA 0.277 45.391 45.100 0.024 0.000 0.724 75 G HN 0.178 nan 8.290 nan 0.000 0.514 76 L N -0.999 120.233 121.223 0.016 0.000 2.267 76 L HA 0.945 5.285 4.340 -0.000 0.000 0.264 76 L C 0.595 177.476 176.870 0.018 0.000 1.021 76 L CA -0.852 53.988 54.840 -0.001 0.000 0.861 76 L CB 1.752 43.786 42.059 -0.041 0.000 1.443 76 L HN 0.297 nan 8.230 nan 0.000 0.475 77 A N 0.392 123.215 122.820 0.006 0.000 2.350 77 A HA 0.831 5.151 4.320 -0.000 0.000 0.324 77 A C -2.571 175.018 177.584 0.007 0.000 1.118 77 A CA -1.468 50.588 52.037 0.031 0.000 0.783 77 A CB 0.737 19.762 19.000 0.041 0.000 1.236 77 A HN 0.404 nan 8.150 nan 0.000 0.457 78 P HA 0.283 nan 4.420 nan 0.000 0.272 78 P C -1.000 176.292 177.300 -0.013 0.000 1.240 78 P CA -0.226 62.850 63.100 -0.040 0.000 0.791 78 P CB 0.662 32.315 31.700 -0.079 0.000 0.978 79 K N 1.359 121.705 120.400 -0.090 0.000 2.292 79 K HA 0.465 4.785 4.320 -0.000 0.000 0.257 79 K C -0.988 175.512 176.600 -0.167 0.000 0.940 79 K CA -0.680 55.585 56.287 -0.037 0.000 0.811 79 K CB 0.931 33.417 32.500 -0.023 0.000 1.120 79 K HN 0.355 nan 8.250 nan 0.000 0.428 80 F N 1.764 121.652 119.950 -0.104 0.000 2.436 80 F HA 0.248 4.775 4.527 -0.000 0.000 0.340 80 F C 1.280 177.006 175.800 -0.122 0.000 1.113 80 F CA -0.398 57.510 58.000 -0.154 0.000 1.022 80 F CB 1.451 40.324 39.000 -0.212 0.000 1.128 80 F HN 0.433 nan 8.300 nan 0.000 0.466 81 D N 1.103 121.505 120.400 0.003 0.000 2.363 81 D HA 0.071 4.711 4.640 -0.000 0.000 0.214 81 D C 0.609 176.900 176.300 -0.016 0.000 1.093 81 D CA 0.551 54.543 54.000 -0.014 0.000 0.837 81 D CB 0.887 41.661 40.800 -0.043 0.000 0.948 81 D HN 0.504 nan 8.370 nan 0.000 0.507 82 T N -0.635 113.913 114.554 -0.009 0.000 2.718 82 T HA 0.309 4.658 4.350 -0.000 0.000 0.306 82 T C -1.028 173.620 174.700 -0.087 0.000 1.485 82 T CA -0.497 61.579 62.100 -0.039 0.000 0.997 82 T CB 1.500 70.337 68.868 -0.052 0.000 1.504 82 T HN -0.000 nan 8.240 nan 0.000 0.497 83 T N -0.013 114.482 114.554 -0.097 0.000 2.912 83 T HA 0.565 4.914 4.350 -0.000 0.000 0.280 83 T C 0.885 175.507 174.700 -0.129 0.000 0.989 83 T CA -0.544 61.464 62.100 -0.154 0.000 0.995 83 T CB 0.623 69.465 68.868 -0.044 0.000 1.077 83 T HN 0.404 nan 8.240 nan 0.000 0.531 84 F N 0.503 120.476 119.950 0.038 0.000 2.186 84 F HA 0.102 4.629 4.527 -0.000 0.000 0.299 84 F C 2.500 178.478 175.800 0.297 0.000 1.090 84 F CA 1.077 59.161 58.000 0.139 0.000 1.307 84 F CB -0.635 38.398 39.000 0.054 0.000 1.019 84 F HN 0.608 nan 8.300 nan 0.000 0.489 85 E N -0.368 120.075 120.200 0.405 0.000 2.152 85 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 85 E C 2.147 178.887 176.600 0.234 0.000 0.983 85 E CA 1.384 58.018 56.400 0.391 0.000 0.818 85 E CB -0.274 29.593 29.700 0.278 0.000 0.758 85 E HN 0.304 nan 8.360 nan 0.000 0.467 86 S N -0.189 115.600 115.700 0.149 0.000 2.575 86 S HA 0.348 4.818 4.470 -0.000 0.000 0.215 86 S C 0.953 175.596 174.600 0.072 0.000 0.966 86 S CA -0.179 58.084 58.200 0.105 0.000 0.911 86 S CB 0.213 63.450 63.200 0.063 0.000 0.780 86 S HN 0.190 nan 8.310 nan 0.000 0.514 87 A N 2.512 125.362 122.820 0.050 0.000 2.462 87 A HA 0.542 4.862 4.320 -0.000 0.000 0.243 87 A C 0.504 177.997 177.584 -0.152 0.000 1.076 87 A CA -0.698 51.313 52.037 -0.044 0.000 0.773 87 A CB 0.120 19.100 19.000 -0.032 0.000 1.010 87 A HN 0.768 nan 8.150 nan 0.000 0.493 88 R N 1.686 122.017 120.500 -0.281 0.000 2.664 88 R HA 0.692 5.031 4.340 -0.000 0.000 0.286 88 R C -3.177 172.691 176.300 -0.719 0.000 0.967 88 R CA -1.954 53.767 56.100 -0.632 0.000 0.933 88 R CB 0.692 30.754 30.300 -0.396 0.000 1.146 88 R HN 0.334 nan 8.270 nan 0.000 0.468 89 P HA 0.010 nan 4.420 nan 0.000 0.268 89 P C -0.267 176.771 177.300 -0.436 0.000 1.205 89 P CA -0.113 62.468 63.100 -0.864 0.000 0.771 89 P CB 0.815 31.980 31.700 -0.891 0.000 0.858 90 T N -0.649 113.826 114.554 -0.131 0.000 2.732 90 T HA 0.087 4.437 4.350 -0.000 0.000 0.287 90 T C 1.262 175.956 174.700 -0.009 0.000 0.993 90 T CA -0.203 61.893 62.100 -0.007 0.000 0.966 90 T CB 0.211 69.136 68.868 0.096 0.000 1.047 90 T HN 0.353 nan 8.240 nan 0.000 0.527 91 Q N -0.275 119.509 119.800 -0.027 0.000 2.170 91 Q HA -0.078 4.261 4.340 -0.000 0.000 0.203 91 Q C 2.509 178.483 176.000 -0.043 0.000 0.976 91 Q CA 1.861 57.644 55.803 -0.033 0.000 0.858 91 Q CB -0.538 28.176 28.738 -0.040 0.000 0.907 91 Q HN 0.786 nan 8.270 nan 0.000 0.433 92 T N -0.310 114.208 114.554 -0.059 0.000 2.737 92 T HA -0.152 4.197 4.350 -0.000 0.000 0.265 92 T C 1.282 175.893 174.700 -0.149 0.000 1.038 92 T CA 1.548 63.573 62.100 -0.124 0.000 1.144 92 T CB -0.311 68.461 68.868 -0.160 0.000 0.866 92 T HN 0.399 nan 8.240 nan 0.000 0.434 93 H N 0.639 119.635 119.070 -0.123 0.000 2.319 93 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 93 H C 2.277 177.570 175.328 -0.059 0.000 1.092 93 H CA 1.506 57.487 56.048 -0.112 0.000 1.302 93 H CB -0.148 29.486 29.762 -0.214 0.000 1.373 93 H HN 0.153 nan 8.280 nan 0.000 0.497 94 M N -0.094 119.538 119.600 0.053 0.000 2.254 94 M HA 0.028 4.508 4.480 -0.000 0.000 0.265 94 M C 2.538 178.843 176.300 0.009 0.000 1.066 94 M CA 1.067 56.391 55.300 0.040 0.000 1.123 94 M CB -1.022 31.595 32.600 0.029 0.000 1.388 94 M HN 0.369 nan 8.290 nan 0.000 0.425 95 A N 0.390 123.186 122.820 -0.040 0.000 1.930 95 A HA -0.089 4.230 4.320 -0.000 0.000 0.217 95 A C 2.325 179.839 177.584 -0.117 0.000 1.175 95 A CA 1.182 53.171 52.037 -0.081 0.000 0.627 95 A CB -0.854 18.078 19.000 -0.113 0.000 0.815 95 A HN 0.460 nan 8.150 nan 0.000 0.443 96 L N -0.620 120.512 121.223 -0.153 0.000 2.093 96 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 96 L C 2.503 179.413 176.870 0.066 0.000 1.085 96 L CA 0.850 55.572 54.840 -0.197 0.000 0.755 96 L CB -0.554 41.331 42.059 -0.290 0.000 0.904 96 L HN 0.235 nan 8.230 nan 0.000 0.435 97 V N -0.347 119.649 119.914 0.137 0.000 2.255 97 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 97 V C 2.503 178.601 176.094 0.007 0.000 1.051 97 V CA 2.064 64.442 62.300 0.131 0.000 1.018 97 V CB -0.452 31.447 31.823 0.127 0.000 0.641 97 V HN 0.445 nan 8.190 nan 0.000 0.445 98 Q N -0.177 119.623 119.800 -0.001 0.000 2.084 98 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 98 Q C 2.036 178.021 176.000 -0.025 0.000 0.978 98 Q CA 1.842 57.636 55.803 -0.016 0.000 0.844 98 Q CB -0.434 28.297 28.738 -0.013 0.000 0.898 98 Q HN 0.624 nan 8.270 nan 0.000 0.426 99 L N 0.400 121.599 121.223 -0.039 0.000 2.046 99 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 99 L C 2.613 179.481 176.870 -0.003 0.000 1.077 99 L CA 1.500 56.325 54.840 -0.026 0.000 0.747 99 L CB -0.578 41.439 42.059 -0.071 0.000 0.896 99 L HN 0.363 nan 8.230 nan 0.000 0.432 100 E N 0.850 121.039 120.200 -0.019 0.000 2.047 100 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 100 E C 2.286 178.832 176.600 -0.090 0.000 0.987 100 E CA 1.292 57.649 56.400 -0.072 0.000 0.799 100 E CB 0.019 29.553 29.700 -0.278 0.000 0.752 100 E HN 0.379 nan 8.360 nan 0.000 0.449 101 R N 0.095 120.540 120.500 -0.092 0.000 2.105 101 R HA -0.129 4.210 4.340 -0.000 0.000 0.239 101 R C 2.295 178.577 176.300 -0.030 0.000 1.135 101 R CA 1.612 57.670 56.100 -0.069 0.000 0.967 101 R CB -0.257 30.011 30.300 -0.053 0.000 0.861 101 R HN 0.213 nan 8.270 nan 0.000 0.442 102 V N -3.156 116.753 119.914 -0.008 0.000 3.596 102 V HA 0.396 4.516 4.120 -0.000 0.000 0.289 102 V C 0.915 177.028 176.094 0.031 0.000 1.336 102 V CA 0.467 62.777 62.300 0.017 0.000 1.137 102 V CB 0.100 31.942 31.823 0.033 0.000 0.966 102 V HN 0.417 nan 8.190 nan 0.000 0.428 103 G N 1.081 109.894 108.800 0.022 0.000 2.147 103 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 103 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 103 G C 0.288 175.227 174.900 0.064 0.000 1.005 103 G CA 0.582 45.705 45.100 0.038 0.000 0.713 103 G HN 0.595 nan 8.290 nan 0.000 0.515 104 L N -0.705 120.560 121.223 0.070 0.000 2.653 104 L HA 0.558 4.898 4.340 -0.000 0.000 0.231 104 L C 0.756 177.712 176.870 0.144 0.000 1.153 104 L CA 0.087 54.984 54.840 0.096 0.000 0.933 104 L CB 0.553 42.657 42.059 0.077 0.000 1.175 104 L HN 0.320 nan 8.230 nan 0.000 0.473 105 L N -0.515 120.791 121.223 0.138 0.000 2.482 105 L HA 0.332 4.672 4.340 -0.000 0.000 0.269 105 L C 0.634 177.600 176.870 0.161 0.000 0.967 105 L CA -0.472 54.489 54.840 0.203 0.000 0.851 105 L CB 1.680 43.853 42.059 0.191 0.000 1.242 105 L HN -0.107 nan 8.230 nan 0.000 0.404 106 R N 4.046 124.652 120.500 0.177 0.000 2.080 106 R HA 0.263 4.603 4.340 -0.000 0.000 0.222 106 R C -0.656 175.817 176.300 0.288 0.000 1.107 106 R CA 1.373 57.581 56.100 0.179 0.000 0.980 106 R CB 0.167 30.553 30.300 0.143 0.000 0.879 106 R HN 0.492 nan 8.270 nan 0.000 0.439 107 F N -1.211 118.790 119.950 0.086 0.000 2.668 107 F HA 0.466 4.992 4.527 -0.000 0.000 0.309 107 F C -1.953 173.860 175.800 0.021 0.000 1.117 107 F CA -1.385 56.655 58.000 0.068 0.000 0.951 107 F CB 1.628 40.632 39.000 0.007 0.000 1.323 107 F HN -0.142 nan 8.300 nan 0.000 0.451 108 L N 4.863 125.789 121.223 -0.495 0.000 2.372 108 L HA 0.756 5.096 4.340 -0.000 0.000 0.274 108 L C -1.738 174.837 176.870 -0.491 0.000 0.988 108 L CA -0.598 53.939 54.840 -0.505 0.000 0.833 108 L CB 1.613 43.114 42.059 -0.931 0.000 1.236 108 L HN 0.334 nan 8.230 nan 0.000 0.410 109 V N 3.879 123.635 119.914 -0.264 0.000 2.347 109 V HA 0.658 4.778 4.120 -0.000 0.000 0.280 109 V C 0.102 176.129 176.094 -0.112 0.000 1.021 109 V CA -0.328 61.914 62.300 -0.097 0.000 0.847 109 V CB 1.150 33.003 31.823 0.049 0.000 0.990 109 V HN 0.830 nan 8.190 nan 0.000 0.444 110 S N 2.919 118.550 115.700 -0.115 0.000 2.526 110 S HA 0.444 4.914 4.470 -0.000 0.000 0.293 110 S C 0.335 174.865 174.600 -0.117 0.000 1.092 110 S CA -0.552 57.608 58.200 -0.066 0.000 0.980 110 S CB 2.101 65.308 63.200 0.012 0.000 1.048 110 S HN 0.788 nan 8.310 nan 0.000 0.483 111 Q N 1.611 121.322 119.800 -0.148 0.000 2.356 111 Q HA 0.206 4.546 4.340 -0.000 0.000 0.205 111 Q C -0.391 175.548 176.000 -0.102 0.000 0.901 111 Q CA -0.036 55.528 55.803 -0.399 0.000 0.938 111 Q CB 0.193 28.739 28.738 -0.320 0.000 1.081 111 Q HN 0.514 nan 8.270 nan 0.000 0.517 112 N N 0.751 119.470 118.700 0.032 0.000 2.520 112 N HA -0.012 4.728 4.740 -0.000 0.000 0.273 112 N C 0.658 176.231 175.510 0.105 0.000 1.155 112 N CA 0.049 53.168 53.050 0.114 0.000 0.967 112 N CB 1.593 40.144 38.487 0.106 0.000 1.092 112 N HN -0.008 nan 8.380 nan 0.000 0.457 113 V N -1.425 118.561 119.914 0.121 0.000 3.621 113 V HA 0.067 4.187 4.120 -0.000 0.000 0.285 113 V C 0.974 177.088 176.094 0.034 0.000 1.346 113 V CA 0.301 62.641 62.300 0.066 0.000 1.104 113 V CB -0.355 31.486 31.823 0.030 0.000 0.913 113 V HN 0.515 nan 8.190 nan 0.000 0.432 114 D N 1.758 122.216 120.400 0.096 0.000 2.351 114 D HA 0.072 4.712 4.640 -0.000 0.000 0.216 114 D C 1.829 178.289 176.300 0.266 0.000 0.968 114 D CA 1.096 55.205 54.000 0.182 0.000 0.899 114 D CB -0.587 40.382 40.800 0.283 0.000 0.907 114 D HN 0.877 nan 8.370 nan 0.000 0.514 115 G N -0.053 108.851 108.800 0.174 0.000 2.166 115 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.260 115 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.260 115 G C 0.937 175.780 174.900 -0.095 0.000 0.986 115 G CA 0.616 45.776 45.100 0.099 0.000 0.683 115 G HN 0.449 nan 8.290 nan 0.000 0.527 116 L N -0.663 120.478 121.223 -0.136 0.000 2.156 116 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 116 L C 2.689 179.413 176.870 -0.244 0.000 1.095 116 L CA 1.188 55.821 54.840 -0.345 0.000 0.770 116 L CB -0.409 41.230 42.059 -0.700 0.000 0.914 116 L HN 0.286 nan 8.230 nan 0.000 0.439 117 H N -0.642 118.418 119.070 -0.017 0.000 2.321 117 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 117 H C 2.417 177.772 175.328 0.045 0.000 1.087 117 H CA 1.643 57.694 56.048 0.006 0.000 1.319 117 H CB -0.203 29.482 29.762 -0.128 0.000 1.379 117 H HN 0.115 nan 8.280 nan 0.000 0.501 118 V N 1.058 121.054 119.914 0.137 0.000 2.295 118 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 118 V C 2.489 178.626 176.094 0.071 0.000 1.049 118 V CA 1.812 64.171 62.300 0.098 0.000 1.024 118 V CB -0.372 31.479 31.823 0.048 0.000 0.648 118 V HN 0.306 nan 8.190 nan 0.000 0.447 119 R N 0.798 121.297 120.500 -0.002 0.000 2.189 119 R HA -0.099 4.240 4.340 -0.000 0.000 0.223 119 R C 2.389 178.870 176.300 0.302 0.000 1.092 119 R CA 1.357 57.494 56.100 0.061 0.000 0.989 119 R CB -0.409 29.849 30.300 -0.070 0.000 0.876 119 R HN 0.697 nan 8.270 nan 0.000 0.457 120 S N -0.810 114.988 115.700 0.164 0.000 2.515 120 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 120 S C 1.424 176.208 174.600 0.305 0.000 0.987 120 S CA 0.557 58.886 58.200 0.215 0.000 0.936 120 S CB 0.392 63.626 63.200 0.056 0.000 0.766 120 S HN 0.481 nan 8.310 nan 0.000 0.528 121 G N 0.354 109.290 108.800 0.225 0.000 2.131 121 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.223 121 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.223 121 G C -0.200 174.763 174.900 0.104 0.000 0.990 121 G CA -0.112 45.071 45.100 0.137 0.000 0.671 121 G HN 0.586 nan 8.290 nan 0.000 0.521 122 F N 3.336 123.306 119.950 0.033 0.000 2.495 122 F HA 0.505 5.032 4.527 -0.000 0.000 0.365 122 F C -1.285 174.491 175.800 -0.040 0.000 1.090 122 F CA -1.891 56.100 58.000 -0.015 0.000 1.235 122 F CB 0.811 39.796 39.000 -0.024 0.000 1.119 122 F HN 0.014 nan 8.300 nan 0.000 0.562 123 P HA 0.065 nan 4.420 nan 0.000 0.271 123 P C -0.129 177.150 177.300 -0.034 0.000 1.233 123 P CA 0.095 63.055 63.100 -0.234 0.000 0.764 123 P CB 0.692 32.194 31.700 -0.329 0.000 0.825 124 R N 2.473 122.990 120.500 0.028 0.000 2.152 124 R HA -0.132 4.207 4.340 -0.000 0.000 0.232 124 R C 1.385 177.707 176.300 0.037 0.000 1.117 124 R CA 1.682 57.815 56.100 0.054 0.000 0.981 124 R CB -0.356 29.967 30.300 0.039 0.000 0.870 124 R HN 0.590 nan 8.270 nan 0.000 0.451 125 D N 0.239 120.653 120.400 0.022 0.000 2.363 125 D HA -0.111 4.529 4.640 -0.000 0.000 0.226 125 D C 0.851 177.215 176.300 0.108 0.000 1.020 125 D CA 0.822 54.860 54.000 0.063 0.000 0.892 125 D CB 0.053 40.880 40.800 0.044 0.000 0.900 125 D HN 0.120 nan 8.370 nan 0.000 0.531 126 K N -0.583 119.814 120.400 -0.004 0.000 2.438 126 K HA 0.220 4.540 4.320 -0.000 0.000 0.205 126 K C -0.435 175.756 176.600 -0.683 0.000 1.033 126 K CA -0.480 55.716 56.287 -0.152 0.000 1.089 126 K CB 0.986 33.458 32.500 -0.048 0.000 0.857 126 K HN 0.034 nan 8.250 nan 0.000 0.522 127 L N 0.616 121.577 121.223 -0.437 0.000 2.362 127 L HA 0.553 4.892 4.340 -0.000 0.000 0.275 127 L C -1.475 175.234 176.870 -0.269 0.000 0.998 127 L CA -0.620 53.941 54.840 -0.464 0.000 0.820 127 L CB 1.707 43.679 42.059 -0.145 0.000 1.270 127 L HN -0.018 nan 8.230 nan 0.000 0.415 128 A N 4.339 127.028 122.820 -0.218 0.000 2.273 128 A HA 0.610 4.930 4.320 -0.000 0.000 0.315 128 A C -0.547 177.030 177.584 -0.013 0.000 1.256 128 A CA -0.503 51.572 52.037 0.063 0.000 0.851 128 A CB 0.285 19.466 19.000 0.302 0.000 1.172 128 A HN 0.730 nan 8.150 nan 0.000 0.508 129 E N 3.980 124.187 120.200 0.011 0.000 2.136 129 E HA 0.186 4.536 4.350 -0.000 0.000 0.246 129 E C 0.412 177.023 176.600 0.020 0.000 1.017 129 E CA -0.289 56.116 56.400 0.007 0.000 0.883 129 E CB 0.560 30.282 29.700 0.035 0.000 1.199 129 E HN 0.738 nan 8.360 nan 0.000 0.447 130 L N 0.446 121.654 121.223 -0.026 0.000 2.129 130 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 130 L C 1.491 178.451 176.870 0.151 0.000 1.087 130 L CA 1.531 56.375 54.840 0.007 0.000 0.757 130 L CB -0.435 41.567 42.059 -0.096 0.000 0.896 130 L HN 0.575 nan 8.230 nan 0.000 0.434 131 H N -1.357 117.721 119.070 0.012 0.000 2.594 131 H HA 0.345 4.901 4.556 -0.000 0.000 0.279 131 H C 0.980 176.297 175.328 -0.018 0.000 1.042 131 H CA -0.079 55.957 56.048 -0.020 0.000 1.177 131 H CB 0.658 30.390 29.762 -0.051 0.000 1.524 131 H HN 0.379 nan 8.280 nan 0.000 0.537 132 G N 1.388 110.254 108.800 0.109 0.000 2.566 132 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.599 132 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.599 132 G C -1.401 173.537 174.900 0.064 0.000 1.292 132 G CA -0.650 44.491 45.100 0.068 0.000 0.922 132 G HN 0.339 nan 8.290 nan 0.000 0.514 133 N N -0.208 118.527 118.700 0.058 0.000 2.478 133 N HA 0.357 5.097 4.740 -0.000 0.000 0.291 133 N C 1.364 176.909 175.510 0.058 0.000 1.090 133 N CA -0.208 52.895 53.050 0.087 0.000 0.911 133 N CB 1.407 39.967 38.487 0.122 0.000 1.546 133 N HN 0.945 nan 8.380 nan 0.000 0.500 134 M N 1.186 120.776 119.600 -0.017 0.000 2.549 134 M HA 0.110 4.590 4.480 -0.000 0.000 0.260 134 M C -0.107 176.044 176.300 -0.249 0.000 1.076 134 M CA 1.344 56.519 55.300 -0.208 0.000 1.090 134 M CB -0.377 31.941 32.600 -0.471 0.000 1.418 134 M HN 0.248 nan 8.290 nan 0.000 0.486 135 F N 0.670 120.599 119.950 -0.034 0.000 2.749 135 F HA 0.305 4.832 4.527 -0.000 0.000 0.300 135 F C 0.364 176.182 175.800 0.029 0.000 1.103 135 F CA -0.394 57.609 58.000 0.004 0.000 1.342 135 F CB 0.460 39.475 39.000 0.024 0.000 1.098 135 F HN -0.153 nan 8.300 nan 0.000 0.586 136 V N 2.103 122.123 119.914 0.176 0.000 2.370 136 V HA 0.247 4.367 4.120 -0.000 0.000 0.283 136 V C -0.193 175.964 176.094 0.105 0.000 1.023 136 V CA -0.912 61.475 62.300 0.143 0.000 0.857 136 V CB 1.211 33.108 31.823 0.124 0.000 0.985 136 V HN 0.187 nan 8.190 nan 0.000 0.443 137 E N 3.652 123.933 120.200 0.135 0.000 2.227 137 E HA 0.746 5.096 4.350 -0.000 0.000 0.268 137 E C -0.929 175.784 176.600 0.188 0.000 0.907 137 E CA -0.890 55.580 56.400 0.117 0.000 0.786 137 E CB 2.907 32.646 29.700 0.066 0.000 1.191 137 E HN 0.635 nan 8.360 nan 0.000 0.411 138 E N 1.505 121.790 120.200 0.141 0.000 2.238 138 E HA 0.270 4.620 4.350 -0.000 0.000 0.267 138 E C -1.369 175.316 176.600 0.141 0.000 0.887 138 E CA -1.036 55.455 56.400 0.152 0.000 0.769 138 E CB 2.041 31.795 29.700 0.090 0.000 1.187 138 E HN 0.680 nan 8.360 nan 0.000 0.416 139 C N 4.042 123.444 119.300 0.171 0.000 2.566 139 C HA 0.455 4.914 4.460 -0.000 0.000 0.393 139 C C 1.659 176.695 174.990 0.078 0.000 1.309 139 C CA 0.220 59.317 59.018 0.131 0.000 1.801 139 C CB -0.880 26.960 27.740 0.167 0.000 2.493 139 C HN 0.857 nan 8.230 nan 0.000 0.575 140 A N 4.774 127.627 122.820 0.055 0.000 1.972 140 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 140 A C 2.193 179.799 177.584 0.037 0.000 1.169 140 A CA 2.397 54.457 52.037 0.040 0.000 0.635 140 A CB -0.606 18.412 19.000 0.029 0.000 0.810 140 A HN 1.106 nan 8.150 nan 0.000 0.446 141 K N -0.589 119.835 120.400 0.040 0.000 1.995 141 K HA -0.090 4.229 4.320 -0.000 0.000 0.207 141 K C 2.141 178.762 176.600 0.035 0.000 1.041 141 K CA 1.619 57.927 56.287 0.034 0.000 0.942 141 K CB -1.740 30.779 32.500 0.033 0.000 0.731 141 K HN 1.161 nan 8.250 nan 0.000 0.439 142 C N -1.423 117.904 119.300 0.044 0.000 2.791 142 C HA 0.435 4.895 4.460 -0.000 0.000 0.270 142 C C 0.577 175.587 174.990 0.033 0.000 1.257 142 C CA 0.149 59.189 59.018 0.036 0.000 1.699 142 C CB -0.281 27.482 27.740 0.037 0.000 1.904 142 C HN 0.591 nan 8.230 nan 0.000 0.603 143 K N 1.091 121.516 120.400 0.043 0.000 3.341 143 K HA -0.157 4.163 4.320 -0.000 0.000 0.305 143 K C 0.226 176.840 176.600 0.024 0.000 1.270 143 K CA 1.598 57.907 56.287 0.038 0.000 0.897 143 K CB -2.958 29.559 32.500 0.028 0.000 1.264 143 K HN 0.907 nan 8.250 nan 0.000 0.468 144 T N -0.793 113.772 114.554 0.019 0.000 2.884 144 T HA 0.390 4.739 4.350 -0.000 0.000 0.298 144 T C 0.451 175.095 174.700 -0.092 0.000 0.998 144 T CA -0.539 61.519 62.100 -0.070 0.000 1.124 144 T CB 1.609 70.399 68.868 -0.130 0.000 0.931 144 T HN 0.144 nan 8.240 nan 0.000 0.531 145 Q N 1.629 121.336 119.800 -0.155 0.000 2.222 145 Q HA 0.397 4.737 4.340 -0.000 0.000 0.252 145 Q C -1.352 174.490 176.000 -0.263 0.000 0.926 145 Q CA -0.704 55.052 55.803 -0.078 0.000 0.899 145 Q CB 1.427 30.158 28.738 -0.011 0.000 1.250 145 Q HN 0.751 nan 8.270 nan 0.000 0.441 146 Y N 0.053 120.376 120.300 0.038 0.000 2.332 146 Y HA 0.278 4.828 4.550 -0.000 0.000 0.326 146 Y C -0.504 175.430 175.900 0.057 0.000 0.978 146 Y CA -0.858 57.267 58.100 0.041 0.000 1.205 146 Y CB 1.451 39.932 38.460 0.035 0.000 1.131 146 Y HN 0.286 nan 8.280 nan 0.000 0.462 147 V N 5.767 125.777 119.914 0.160 0.000 2.372 147 V HA 0.353 4.473 4.120 -0.000 0.000 0.261 147 V C 0.197 176.390 176.094 0.165 0.000 1.055 147 V CA -0.770 61.617 62.300 0.144 0.000 0.930 147 V CB -0.025 31.848 31.823 0.083 0.000 1.031 147 V HN 0.605 nan 8.190 nan 0.000 0.479 148 R N 3.172 123.798 120.500 0.209 0.000 2.532 148 R HA 0.270 4.610 4.340 -0.000 0.000 0.272 148 R C 0.847 177.300 176.300 0.255 0.000 1.032 148 R CA -0.653 55.568 56.100 0.202 0.000 1.089 148 R CB 0.922 31.323 30.300 0.168 0.000 1.098 148 R HN 0.802 nan 8.270 nan 0.000 0.526 149 D N -1.213 119.306 120.400 0.198 0.000 2.347 149 D HA -0.062 4.578 4.640 -0.000 0.000 0.213 149 D C 0.088 176.583 176.300 0.324 0.000 0.985 149 D CA 0.303 54.421 54.000 0.197 0.000 0.879 149 D CB 0.159 41.025 40.800 0.110 0.000 0.919 149 D HN 0.496 nan 8.370 nan 0.000 0.526 150 T N -2.094 112.645 114.554 0.307 0.000 2.906 150 T HA 0.532 4.882 4.350 -0.000 0.000 0.295 150 T C 0.178 174.853 174.700 -0.042 0.000 1.075 150 T CA -0.773 61.439 62.100 0.187 0.000 1.005 150 T CB 2.050 70.963 68.868 0.076 0.000 1.136 150 T HN 0.129 nan 8.240 nan 0.000 0.498 151 V N 0.371 120.058 119.914 -0.377 0.000 2.673 151 V HA 0.408 4.528 4.120 -0.000 0.000 0.303 151 V C 0.380 176.310 176.094 -0.274 0.000 1.046 151 V CA -0.753 61.180 62.300 -0.611 0.000 1.126 151 V CB 0.094 31.555 31.823 -0.603 0.000 0.934 151 V HN 0.765 nan 8.190 nan 0.000 0.487 152 V N 5.931 125.706 119.914 -0.232 0.000 2.446 152 V HA 0.263 4.383 4.120 -0.000 0.000 0.276 152 V C 1.802 177.820 176.094 -0.127 0.000 1.030 152 V CA 0.976 63.203 62.300 -0.121 0.000 1.033 152 V CB 0.475 32.255 31.823 -0.073 0.000 0.993 152 V HN 1.212 nan 8.190 nan 0.000 0.477 153 G N 4.334 113.079 108.800 -0.092 0.000 2.564 153 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 153 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 153 G C 0.731 175.594 174.900 -0.062 0.000 1.124 153 G CA 0.961 46.015 45.100 -0.077 0.000 0.764 153 G HN 0.742 nan 8.290 nan 0.000 0.550 154 T N -2.784 111.734 114.554 -0.059 0.000 2.940 154 T HA 0.765 5.115 4.350 -0.000 0.000 0.288 154 T C -0.481 174.190 174.700 -0.049 0.000 1.033 154 T CA -0.924 61.151 62.100 -0.042 0.000 1.033 154 T CB 2.425 71.276 68.868 -0.028 0.000 1.079 154 T HN -0.051 nan 8.240 nan 0.000 0.496 155 M N 0.708 120.288 119.600 -0.034 0.000 2.550 155 M HA 0.587 5.067 4.480 -0.000 0.000 0.292 155 M C 0.629 176.918 176.300 -0.020 0.000 1.221 155 M CA -0.400 54.879 55.300 -0.035 0.000 0.873 155 M CB 2.507 35.085 32.600 -0.036 0.000 1.727 155 M HN 1.234 nan 8.290 nan 0.000 0.459 156 G N 1.550 110.335 108.800 -0.025 0.000 2.140 156 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.211 156 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.211 156 G C 0.101 174.998 174.900 -0.005 0.000 1.013 156 G CA -0.080 45.011 45.100 -0.014 0.000 0.705 156 G HN 0.915 nan 8.290 nan 0.000 0.508 157 L N -2.249 118.970 121.223 -0.006 0.000 3.717 157 L HA -0.199 4.141 4.340 -0.000 0.000 0.414 157 L C 1.034 177.907 176.870 0.004 0.000 1.228 157 L CA 1.535 56.377 54.840 0.003 0.000 0.918 157 L CB -1.669 40.395 42.059 0.008 0.000 1.865 157 L HN 0.539 nan 8.230 nan 0.000 0.922 158 K N 0.506 120.906 120.400 -0.000 0.000 2.090 158 K HA 0.752 5.072 4.320 -0.000 0.000 0.250 158 K C 0.708 177.306 176.600 -0.003 0.000 1.004 158 K CA -0.055 56.231 56.287 -0.001 0.000 0.919 158 K CB 1.015 33.513 32.500 -0.003 0.000 1.045 158 K HN 0.236 nan 8.250 nan 0.000 0.471 159 A N 0.717 123.535 122.820 -0.004 0.000 2.425 159 A HA 0.074 4.394 4.320 -0.000 0.000 0.249 159 A C 1.029 178.604 177.584 -0.015 0.000 1.084 159 A CA -0.014 52.018 52.037 -0.008 0.000 0.781 159 A CB 0.009 19.004 19.000 -0.007 0.000 1.019 159 A HN 0.863 nan 8.150 nan 0.000 0.490 160 T N -0.974 113.566 114.554 -0.022 0.000 3.037 160 T HA 0.419 4.769 4.350 -0.000 0.000 0.251 160 T C 1.293 175.974 174.700 -0.033 0.000 1.079 160 T CA 1.072 63.154 62.100 -0.030 0.000 1.067 160 T CB 0.162 69.008 68.868 -0.037 0.000 0.948 160 T HN 2.353 nan 8.240 nan 0.000 0.496 161 G N 1.089 109.870 108.800 -0.032 0.000 2.179 161 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 161 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 161 G C 0.081 174.956 174.900 -0.042 0.000 0.990 161 G CA -0.307 44.774 45.100 -0.031 0.000 0.646 161 G HN 0.674 nan 8.290 nan 0.000 0.517 162 R N -0.402 120.063 120.500 -0.058 0.000 2.668 162 R HA 0.806 5.145 4.340 -0.000 0.000 0.279 162 R C 0.063 176.309 176.300 -0.090 0.000 0.976 162 R CA -0.605 55.443 56.100 -0.086 0.000 0.978 162 R CB 1.048 31.272 30.300 -0.126 0.000 1.133 162 R HN 0.191 nan 8.270 nan 0.000 0.484 163 L N 0.931 122.096 121.223 -0.096 0.000 2.330 163 L HA 0.439 4.779 4.340 -0.000 0.000 0.271 163 L C -0.142 176.663 176.870 -0.108 0.000 1.013 163 L CA -1.075 53.720 54.840 -0.074 0.000 0.816 163 L CB 1.964 43.999 42.059 -0.039 0.000 1.287 163 L HN 0.657 nan 8.230 nan 0.000 0.435 164 C N 1.405 120.676 119.300 -0.047 0.000 2.633 164 C HA 0.155 4.615 4.460 -0.000 0.000 0.415 164 C C 1.646 176.666 174.990 0.049 0.000 1.393 164 C CA 0.056 59.089 59.018 0.025 0.000 1.700 164 C CB -0.335 27.477 27.740 0.119 0.000 2.541 164 C HN 0.921 nan 8.230 nan 0.000 0.603 165 T N 2.659 117.275 114.554 0.103 0.000 3.176 165 T HA 0.181 4.530 4.350 -0.000 0.000 0.263 165 T C 0.085 174.862 174.700 0.128 0.000 1.021 165 T CA -0.268 61.888 62.100 0.093 0.000 0.905 165 T CB -0.410 68.496 68.868 0.063 0.000 1.057 165 T HN 0.451 nan 8.240 nan 0.000 0.558 166 V N 2.724 122.729 119.914 0.153 0.000 2.479 166 V HA 0.507 4.627 4.120 -0.000 0.000 0.281 166 V C 1.000 177.130 176.094 0.060 0.000 1.031 166 V CA -0.799 61.560 62.300 0.098 0.000 1.038 166 V CB -0.270 31.601 31.823 0.081 0.000 0.981 166 V HN 0.724 nan 8.190 nan 0.000 0.478 167 A N 5.140 127.986 122.820 0.044 0.000 2.450 167 A HA 0.685 5.004 4.320 -0.000 0.000 0.255 167 A C 0.353 177.952 177.584 0.024 0.000 1.096 167 A CA 0.263 52.319 52.037 0.031 0.000 0.778 167 A CB 0.192 19.207 19.000 0.025 0.000 1.031 167 A HN 1.076 nan 8.150 nan 0.000 0.494 176 R N 0.173 120.691 120.500 0.029 0.000 4.000 176 R HA -0.055 4.285 4.340 -0.000 0.000 0.362 176 R C 1.076 177.384 176.300 0.014 0.000 1.183 176 R CA 2.354 58.463 56.100 0.015 0.000 1.011 176 R CB -3.163 27.143 30.300 0.010 0.000 1.501 176 R HN 2.429 nan 8.270 nan 0.000 0.553 177 G N -0.403 108.413 108.800 0.027 0.000 2.554 177 G HA2 0.366 4.326 3.960 -0.000 0.000 0.238 177 G HA3 0.366 4.326 3.960 -0.000 0.000 0.238 177 G C 0.039 174.949 174.900 0.017 0.000 1.259 177 G CA 0.250 45.366 45.100 0.028 0.000 0.843 177 G HN 0.815 nan 8.290 nan 0.000 0.582 178 E N 0.583 120.791 120.200 0.014 0.000 2.324 178 E HA 0.150 4.500 4.350 -0.000 0.000 0.271 178 E C 0.040 176.645 176.600 0.009 0.000 1.028 178 E CA -0.291 56.111 56.400 0.004 0.000 0.890 178 E CB 0.344 30.047 29.700 0.005 0.000 1.004 178 E HN 0.256 nan 8.360 nan 0.000 0.431 179 L N 5.330 126.545 121.223 -0.013 0.000 2.305 179 L HA 0.443 4.783 4.340 -0.000 0.000 0.281 179 L C 0.459 177.328 176.870 -0.001 0.000 1.085 179 L CA -0.314 54.520 54.840 -0.009 0.000 0.813 179 L CB 1.008 43.020 42.059 -0.079 0.000 1.157 179 L HN 0.523 nan 8.230 nan 0.000 0.436 180 R N 0.693 121.206 120.500 0.021 0.000 2.807 180 R HA 0.305 4.644 4.340 -0.000 0.000 0.276 180 R C -0.960 175.353 176.300 0.021 0.000 0.979 180 R CA -0.954 55.155 56.100 0.015 0.000 0.928 180 R CB 2.170 32.482 30.300 0.019 0.000 1.191 180 R HN 0.731 nan 8.270 nan 0.000 0.471 181 D N -0.767 119.637 120.400 0.006 0.000 2.363 181 D HA -0.026 4.614 4.640 -0.000 0.000 0.240 181 D C 0.707 177.015 176.300 0.014 0.000 1.236 181 D CA -0.268 53.734 54.000 0.003 0.000 0.927 181 D CB 0.726 41.514 40.800 -0.021 0.000 1.150 181 D HN 0.573 nan 8.370 nan 0.000 0.458 182 T N -2.470 112.093 114.554 0.016 0.000 3.085 182 T HA 0.195 4.545 4.350 -0.000 0.000 0.264 182 T C 0.675 175.382 174.700 0.012 0.000 1.019 182 T CA -0.559 61.556 62.100 0.025 0.000 0.910 182 T CB -0.073 68.822 68.868 0.045 0.000 1.059 182 T HN 0.309 nan 8.240 nan 0.000 0.542 183 I N 3.755 124.318 120.570 -0.011 0.000 2.494 183 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 183 I C 0.575 176.667 176.117 -0.042 0.000 1.106 183 I CA -0.952 60.330 61.300 -0.030 0.000 1.369 183 I CB -0.387 37.580 38.000 -0.056 0.000 1.410 183 I HN 0.308 nan 8.210 nan 0.000 0.523 184 L N 5.456 126.649 121.223 -0.050 0.000 2.456 184 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 184 L C 0.730 177.509 176.870 -0.151 0.000 1.189 184 L CA 0.065 54.858 54.840 -0.079 0.000 0.846 184 L CB 0.310 42.317 42.059 -0.087 0.000 1.111 184 L HN 0.513 nan 8.230 nan 0.000 0.475 185 D N 1.174 121.503 120.400 -0.118 0.000 2.478 185 D HA 0.097 4.737 4.640 -0.000 0.000 0.263 185 D C 0.635 176.845 176.300 -0.150 0.000 1.153 185 D CA -0.433 53.476 54.000 -0.153 0.000 1.038 185 D CB 0.927 41.714 40.800 -0.022 0.000 1.120 185 D HN 0.363 nan 8.370 nan 0.000 0.564 186 W N -0.009 121.270 121.300 -0.035 0.000 2.308 186 W HA -0.172 4.488 4.660 -0.000 0.000 0.301 186 W C 2.454 178.943 176.519 -0.050 0.000 1.220 186 W CA 1.853 59.163 57.345 -0.057 0.000 1.240 186 W CB -0.431 28.990 29.460 -0.066 0.000 1.142 186 W HN 0.641 nan 8.180 nan 0.000 0.521 187 E N 0.141 120.446 120.200 0.176 0.000 2.299 187 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 187 E C 0.519 177.151 176.600 0.053 0.000 0.998 187 E CA 0.886 57.345 56.400 0.098 0.000 0.851 187 E CB -0.616 29.130 29.700 0.077 0.000 0.795 187 E HN 0.121 nan 8.360 nan 0.000 0.492 188 D N 1.650 122.068 120.400 0.030 0.000 2.455 188 D HA 0.125 4.765 4.640 -0.000 0.000 0.241 188 D C 0.357 176.663 176.300 0.010 0.000 1.138 188 D CA 0.522 54.529 54.000 0.012 0.000 0.877 188 D CB 1.294 42.091 40.800 -0.005 0.000 1.187 188 D HN 0.424 nan 8.370 nan 0.000 0.451 189 S N 1.613 117.325 115.700 0.019 0.000 2.592 189 S HA 0.268 4.738 4.470 -0.000 0.000 0.271 189 S C 0.302 174.921 174.600 0.032 0.000 1.326 189 S CA -0.978 57.237 58.200 0.026 0.000 1.024 189 S CB 0.912 64.128 63.200 0.027 0.000 0.921 189 S HN 0.250 nan 8.310 nan 0.000 0.527 190 L N 2.882 124.133 121.223 0.047 0.000 2.485 190 L HA 0.271 4.611 4.340 -0.000 0.000 0.275 190 L C -1.735 175.170 176.870 0.058 0.000 1.207 190 L CA -1.125 53.756 54.840 0.069 0.000 0.855 190 L CB -0.549 41.563 42.059 0.089 0.000 1.114 190 L HN 0.567 nan 8.230 nan 0.000 0.485 191 P HA 0.065 nan 4.420 nan 0.000 0.263 191 P C 0.319 177.649 177.300 0.050 0.000 1.195 191 P CA 0.576 63.709 63.100 0.053 0.000 0.762 191 P CB 0.225 31.960 31.700 0.059 0.000 0.799 192 D N 3.609 124.033 120.400 0.040 0.000 2.106 192 D HA -0.288 4.352 4.640 -0.000 0.000 0.191 192 D C 2.185 178.505 176.300 0.033 0.000 0.997 192 D CA 2.718 56.738 54.000 0.033 0.000 0.834 192 D CB -0.728 40.087 40.800 0.026 0.000 0.956 192 D HN 0.480 nan 8.370 nan 0.000 0.448 193 R N 0.488 121.011 120.500 0.037 0.000 2.081 193 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 193 R C 2.273 178.607 176.300 0.057 0.000 1.131 193 R CA 2.132 58.257 56.100 0.040 0.000 0.960 193 R CB -1.500 28.826 30.300 0.043 0.000 0.856 193 R HN 0.634 nan 8.270 nan 0.000 0.436 194 D N 0.246 120.690 120.400 0.074 0.000 2.097 194 D HA -0.114 4.526 4.640 -0.000 0.000 0.195 194 D C 1.897 178.253 176.300 0.094 0.000 0.989 194 D CA 1.393 55.456 54.000 0.105 0.000 0.827 194 D CB -0.152 40.705 40.800 0.095 0.000 0.966 194 D HN 0.262 nan 8.370 nan 0.000 0.456 195 L N 0.728 121.991 121.223 0.067 0.000 2.046 195 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 195 L C 2.012 178.895 176.870 0.022 0.000 1.077 195 L CA 1.700 56.572 54.840 0.053 0.000 0.747 195 L CB -0.858 41.232 42.059 0.051 0.000 0.896 195 L HN 0.029 nan 8.230 nan 0.000 0.432 196 A N -0.545 122.281 122.820 0.009 0.000 1.877 196 A HA -0.161 4.158 4.320 -0.000 0.000 0.216 196 A C 2.261 179.805 177.584 -0.067 0.000 1.186 196 A CA 2.026 54.052 52.037 -0.019 0.000 0.620 196 A CB -0.906 18.088 19.000 -0.011 0.000 0.822 196 A HN 0.505 nan 8.150 nan 0.000 0.443 197 L N -0.911 120.267 121.223 -0.075 0.000 2.093 197 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 197 L C 3.062 179.667 176.870 -0.443 0.000 1.085 197 L CA 0.924 55.627 54.840 -0.228 0.000 0.755 197 L CB -0.480 41.518 42.059 -0.102 0.000 0.904 197 L HN 0.433 nan 8.230 nan 0.000 0.435 198 A N -0.074 122.650 122.820 -0.160 0.000 1.898 198 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 198 A C 1.966 179.507 177.584 -0.071 0.000 1.181 198 A CA 2.093 54.100 52.037 -0.050 0.000 0.620 198 A CB -0.612 18.467 19.000 0.132 0.000 0.819 198 A HN 0.427 nan 8.150 nan 0.000 0.442 199 D N -0.817 119.551 120.400 -0.052 0.000 2.117 199 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 199 D C 1.977 178.232 176.300 -0.074 0.000 0.982 199 D CA 1.457 55.435 54.000 -0.036 0.000 0.828 199 D CB -0.148 40.639 40.800 -0.023 0.000 0.967 199 D HN 0.575 nan 8.370 nan 0.000 0.464 200 E N -0.334 119.793 120.200 -0.122 0.000 2.058 200 E HA -0.236 4.113 4.350 -0.000 0.000 0.194 200 E C 1.984 178.490 176.600 -0.157 0.000 0.997 200 E CA 1.113 57.434 56.400 -0.132 0.000 0.801 200 E CB -0.192 29.417 29.700 -0.151 0.000 0.746 200 E HN 0.335 nan 8.360 nan 0.000 0.450 201 A N 0.462 123.121 122.820 -0.268 0.000 1.902 201 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 201 A C 2.373 179.908 177.584 -0.082 0.000 1.181 201 A CA 1.777 53.665 52.037 -0.249 0.000 0.623 201 A CB -0.482 18.204 19.000 -0.525 0.000 0.818 201 A HN 0.275 nan 8.150 nan 0.000 0.443 202 S N -0.428 115.253 115.700 -0.031 0.000 2.368 202 S HA -0.135 4.334 4.470 -0.000 0.000 0.224 202 S C 2.064 176.669 174.600 0.008 0.000 1.029 202 S CA 1.459 59.690 58.200 0.052 0.000 0.988 202 S CB -0.270 62.996 63.200 0.111 0.000 0.838 202 S HN 0.618 nan 8.310 nan 0.000 0.462 203 R N 1.588 122.075 120.500 -0.022 0.000 2.092 203 R HA 0.108 4.448 4.340 -0.000 0.000 0.231 203 R C 1.633 177.918 176.300 -0.024 0.000 1.119 203 R CA 1.170 57.254 56.100 -0.028 0.000 0.970 203 R CB -0.202 30.076 30.300 -0.036 0.000 0.864 203 R HN 0.298 nan 8.270 nan 0.000 0.440 204 N N 0.451 119.133 118.700 -0.030 0.000 2.463 204 N HA 0.033 4.773 4.740 -0.000 0.000 0.181 204 N C -0.003 175.502 175.510 -0.008 0.000 1.078 204 N CA 0.410 53.447 53.050 -0.022 0.000 0.902 204 N CB 0.252 38.720 38.487 -0.033 0.000 0.970 204 N HN 0.133 nan 8.380 nan 0.000 0.451 205 A N 1.374 124.193 122.820 -0.002 0.000 2.425 205 A HA 0.145 4.464 4.320 -0.000 0.000 0.249 205 A C 0.618 178.206 177.584 0.006 0.000 1.084 205 A CA -0.302 51.741 52.037 0.010 0.000 0.781 205 A CB 0.317 19.332 19.000 0.024 0.000 1.019 205 A HN 0.202 nan 8.150 nan 0.000 0.490 206 D N 0.190 120.595 120.400 0.008 0.000 2.379 206 D HA 0.252 4.892 4.640 -0.000 0.000 0.208 206 D C -0.199 176.101 176.300 -0.001 0.000 1.065 206 D CA 0.081 54.084 54.000 0.006 0.000 0.848 206 D CB 0.151 40.959 40.800 0.014 0.000 0.949 206 D HN 0.235 nan 8.370 nan 0.000 0.509 207 L N 0.117 121.334 121.223 -0.011 0.000 2.516 207 L HA 0.515 4.855 4.340 -0.000 0.000 0.267 207 L C -1.589 175.245 176.870 -0.060 0.000 0.957 207 L CA -0.375 54.441 54.840 -0.040 0.000 0.860 207 L CB 2.365 44.391 42.059 -0.055 0.000 1.265 207 L HN -0.208 nan 8.230 nan 0.000 0.403 208 S N 5.509 121.181 115.700 -0.047 0.000 2.478 208 S HA 0.755 5.225 4.470 -0.000 0.000 0.312 208 S C -0.605 173.945 174.600 -0.083 0.000 1.094 208 S CA -0.330 57.873 58.200 0.006 0.000 1.081 208 S CB 0.918 64.183 63.200 0.109 0.000 1.007 208 S HN 0.475 nan 8.310 nan 0.000 0.475 209 I N 3.208 123.663 120.570 -0.192 0.000 2.418 209 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 209 I C 0.355 176.445 176.117 -0.045 0.000 1.008 209 I CA -0.531 60.609 61.300 -0.267 0.000 1.104 209 I CB 2.060 39.648 38.000 -0.688 0.000 1.264 209 I HN 0.539 nan 8.210 nan 0.000 0.438 210 T N 5.596 120.157 114.554 0.012 0.000 2.829 210 T HA 0.755 5.105 4.350 -0.000 0.000 0.282 210 T C -0.641 174.094 174.700 0.057 0.000 0.990 210 T CA -0.635 61.510 62.100 0.074 0.000 1.028 210 T CB 1.035 69.915 68.868 0.020 0.000 0.951 210 T HN 0.390 nan 8.240 nan 0.000 0.460 211 L N 3.006 124.282 121.223 0.088 0.000 2.376 211 L HA 0.615 4.955 4.340 -0.000 0.000 0.275 211 L C 1.110 177.993 176.870 0.022 0.000 0.987 211 L CA -0.969 53.903 54.840 0.052 0.000 0.828 211 L CB 1.701 43.808 42.059 0.080 0.000 1.249 211 L HN 1.121 nan 8.230 nan 0.000 0.409 212 G N 1.518 110.314 108.800 -0.006 0.000 2.356 212 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.296 212 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.296 212 G C 0.112 175.022 174.900 0.017 0.000 1.022 212 G CA 0.945 46.040 45.100 -0.009 0.000 0.961 212 G HN 0.661 nan 8.290 nan 0.000 0.510 213 T N -1.532 113.034 114.554 0.020 0.000 2.886 213 T HA 0.621 4.971 4.350 -0.000 0.000 0.292 213 T C 1.351 176.063 174.700 0.021 0.000 1.012 213 T CA 0.591 62.715 62.100 0.040 0.000 0.982 213 T CB 1.291 70.192 68.868 0.055 0.000 1.018 213 T HN 0.965 nan 8.240 nan 0.000 0.451 214 S N 4.111 119.832 115.700 0.034 0.000 2.603 214 S HA 0.130 4.600 4.470 -0.000 0.000 0.220 214 S C 1.282 175.871 174.600 -0.019 0.000 0.967 214 S CA 0.020 58.227 58.200 0.011 0.000 0.920 214 S CB -0.997 62.225 63.200 0.036 0.000 0.773 214 S HN 0.924 nan 8.310 nan 0.000 0.529 215 L N -0.136 121.086 121.223 -0.001 0.000 3.839 215 L HA -0.285 4.055 4.340 -0.000 0.000 0.416 215 L C 1.385 178.209 176.870 -0.077 0.000 1.195 215 L CA 0.822 55.650 54.840 -0.020 0.000 0.946 215 L CB -2.211 39.831 42.059 -0.028 0.000 1.891 215 L HN 0.450 nan 8.230 nan 0.000 0.963 216 Q N -0.292 119.500 119.800 -0.014 0.000 2.398 216 Q HA 0.150 4.490 4.340 -0.000 0.000 0.204 216 Q C 0.710 176.739 176.000 0.048 0.000 0.932 216 Q CA 0.327 56.127 55.803 -0.004 0.000 0.916 216 Q CB 0.651 29.412 28.738 0.039 0.000 1.024 216 Q HN 0.449 nan 8.270 nan 0.000 0.504 217 I N 2.678 123.300 120.570 0.086 0.000 2.342 217 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 217 I C 0.300 176.487 176.117 0.118 0.000 1.010 217 I CA -0.234 61.133 61.300 0.111 0.000 1.308 217 I CB 0.987 39.073 38.000 0.143 0.000 1.400 217 I HN 0.148 nan 8.210 nan 0.000 0.488 218 R N 7.823 128.385 120.500 0.103 0.000 2.474 218 R HA 0.597 4.937 4.340 -0.000 0.000 0.295 218 R C -2.114 174.243 176.300 0.095 0.000 0.980 218 R CA -1.231 54.929 56.100 0.100 0.000 0.934 218 R CB 0.933 31.285 30.300 0.086 0.000 1.101 218 R HN 0.311 nan 8.270 nan 0.000 0.469 219 P HA 0.090 nan 4.420 nan 0.000 0.251 219 P C 0.345 177.699 177.300 0.091 0.000 1.223 219 P CA 0.139 63.286 63.100 0.080 0.000 0.796 219 P CB 0.442 32.177 31.700 0.059 0.000 1.068 220 S N 1.131 116.908 115.700 0.128 0.000 2.368 220 S HA -0.152 4.317 4.470 -0.000 0.000 0.226 220 S C 2.232 176.885 174.600 0.088 0.000 1.044 220 S CA 1.875 60.145 58.200 0.117 0.000 1.062 220 S CB -1.444 61.857 63.200 0.169 0.000 0.931 220 S HN 0.410 nan 8.310 nan 0.000 0.440 221 G N 1.460 110.325 108.800 0.107 0.000 2.598 221 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.215 221 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.215 221 G C 1.221 176.218 174.900 0.162 0.000 1.131 221 G CA 0.288 45.455 45.100 0.112 0.000 0.785 221 G HN 0.395 nan 8.290 nan 0.000 0.539 222 N N 0.174 118.936 118.700 0.103 0.000 2.405 222 N HA 0.102 4.842 4.740 -0.000 0.000 0.175 222 N C 2.217 177.670 175.510 -0.095 0.000 1.051 222 N CA 0.027 53.072 53.050 -0.009 0.000 0.899 222 N CB 0.001 38.489 38.487 0.002 0.000 1.000 222 N HN 0.255 nan 8.380 nan 0.000 0.451 223 L N 1.200 122.392 121.223 -0.051 0.000 2.043 223 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 223 L C -0.620 176.159 176.870 -0.152 0.000 1.075 223 L CA 1.584 56.397 54.840 -0.046 0.000 0.752 223 L CB -1.691 40.409 42.059 0.069 0.000 0.891 223 L HN 0.081 nan 8.230 nan 0.000 0.432 224 P HA -0.169 nan 4.420 nan 0.000 0.221 224 P C 1.749 178.913 177.300 -0.228 0.000 1.145 224 P CA 1.272 64.091 63.100 -0.468 0.000 0.795 224 P CB 0.011 31.376 31.700 -0.559 0.000 0.775 225 L N -1.564 119.514 121.223 -0.242 0.000 2.291 225 L HA -0.047 4.293 4.340 -0.000 0.000 0.214 225 L C 2.400 179.155 176.870 -0.193 0.000 1.120 225 L CA 0.997 55.670 54.840 -0.278 0.000 0.799 225 L CB -1.121 40.667 42.059 -0.452 0.000 0.925 225 L HN -0.042 nan 8.230 nan 0.000 0.446 226 A N 0.204 122.943 122.820 -0.135 0.000 1.978 226 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 226 A C 2.378 179.924 177.584 -0.064 0.000 1.170 226 A CA 2.307 54.292 52.037 -0.086 0.000 0.636 226 A CB -0.790 18.177 19.000 -0.054 0.000 0.810 226 A HN 0.383 nan 8.150 nan 0.000 0.448 227 T N -0.076 114.446 114.554 -0.053 0.000 2.708 227 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 227 T C 2.011 176.686 174.700 -0.042 0.000 1.037 227 T CA 1.433 63.515 62.100 -0.031 0.000 1.146 227 T CB -0.129 68.733 68.868 -0.010 0.000 0.865 227 T HN 0.322 nan 8.240 nan 0.000 0.435 228 K N 1.232 121.592 120.400 -0.066 0.000 2.026 228 K HA -0.020 4.300 4.320 -0.000 0.000 0.208 228 K C 2.908 179.477 176.600 -0.053 0.000 1.048 228 K CA 1.626 57.878 56.287 -0.058 0.000 0.929 228 K CB -0.634 31.818 32.500 -0.081 0.000 0.713 228 K HN 0.382 nan 8.250 nan 0.000 0.439 229 R N 1.599 122.054 120.500 -0.075 0.000 2.127 229 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 229 R C 2.048 178.325 176.300 -0.038 0.000 1.134 229 R CA 1.701 57.765 56.100 -0.061 0.000 0.975 229 R CB -0.918 29.336 30.300 -0.076 0.000 0.865 229 R HN 0.284 nan 8.270 nan 0.000 0.447 230 R N -1.306 119.173 120.500 -0.034 0.000 2.388 230 R HA 0.224 4.564 4.340 -0.000 0.000 0.247 230 R C 0.943 177.234 176.300 -0.015 0.000 0.931 230 R CA 0.485 56.571 56.100 -0.023 0.000 1.082 230 R CB 0.585 30.872 30.300 -0.023 0.000 1.135 230 R HN 0.641 nan 8.270 nan 0.000 0.525 231 G N -0.186 108.605 108.800 -0.014 0.000 2.213 231 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.226 231 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.226 231 G C 0.502 175.400 174.900 -0.004 0.000 0.992 231 G CA -0.349 44.747 45.100 -0.006 0.000 0.632 231 G HN 0.524 nan 8.290 nan 0.000 0.511 232 G N -0.174 108.621 108.800 -0.008 0.000 2.651 232 G HA2 0.513 4.473 3.960 -0.000 0.000 0.260 232 G HA3 0.513 4.473 3.960 -0.000 0.000 0.260 232 G C 0.135 175.031 174.900 -0.007 0.000 1.216 232 G CA -0.369 44.727 45.100 -0.006 0.000 0.913 232 G HN 0.395 nan 8.290 nan 0.000 0.535 233 R N -0.947 119.549 120.500 -0.007 0.000 2.668 233 R HA 0.501 4.841 4.340 -0.000 0.000 0.279 233 R C -1.148 175.140 176.300 -0.021 0.000 0.976 233 R CA -0.860 55.235 56.100 -0.008 0.000 0.978 233 R CB 1.731 32.030 30.300 -0.002 0.000 1.133 233 R HN 0.338 nan 8.270 nan 0.000 0.484 234 L N 1.411 122.623 121.223 -0.018 0.000 2.356 234 L HA 0.456 4.796 4.340 -0.000 0.000 0.277 234 L C -1.250 175.602 176.870 -0.031 0.000 0.996 234 L CA -0.647 54.176 54.840 -0.029 0.000 0.822 234 L CB 2.128 44.174 42.059 -0.022 0.000 1.256 234 L HN 0.289 nan 8.230 nan 0.000 0.413 235 V N 6.348 126.230 119.914 -0.054 0.000 2.495 235 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 235 V C -0.139 175.919 176.094 -0.059 0.000 1.031 235 V CA -0.422 61.843 62.300 -0.058 0.000 0.871 235 V CB 1.717 33.490 31.823 -0.082 0.000 0.988 235 V HN 0.626 nan 8.190 nan 0.000 0.432 236 I N 4.612 125.145 120.570 -0.061 0.000 2.418 236 I HA 0.478 4.648 4.170 -0.000 0.000 0.287 236 I C -0.809 175.239 176.117 -0.114 0.000 1.008 236 I CA -0.723 60.533 61.300 -0.074 0.000 1.104 236 I CB 2.076 40.035 38.000 -0.068 0.000 1.264 236 I HN 0.288 nan 8.210 nan 0.000 0.438 237 V N 5.657 125.515 119.914 -0.093 0.000 2.350 237 V HA 0.538 4.658 4.120 -0.000 0.000 0.285 237 V C -0.546 175.473 176.094 -0.125 0.000 1.014 237 V CA -0.489 61.744 62.300 -0.111 0.000 0.831 237 V CB 1.284 33.077 31.823 -0.051 0.000 1.000 237 V HN 0.784 nan 8.190 nan 0.000 0.433 238 N N 2.748 121.324 118.700 -0.207 0.000 2.710 238 N HA 0.416 5.156 4.740 -0.000 0.000 0.257 238 N C 0.188 175.560 175.510 -0.229 0.000 1.140 238 N CA -0.671 52.270 53.050 -0.183 0.000 0.953 238 N CB 1.839 40.239 38.487 -0.145 0.000 1.664 238 N HN 0.365 nan 8.380 nan 0.000 0.497 239 L N 0.674 121.775 121.223 -0.203 0.000 2.072 239 L HA 0.069 4.409 4.340 -0.000 0.000 0.205 239 L C 0.924 177.702 176.870 -0.153 0.000 1.079 239 L CA 1.118 55.793 54.840 -0.275 0.000 0.752 239 L CB -0.143 41.674 42.059 -0.403 0.000 0.906 239 L HN 0.539 nan 8.230 nan 0.000 0.436 240 Q N -0.377 119.359 119.800 -0.106 0.000 2.249 240 Q HA 0.245 4.585 4.340 -0.000 0.000 0.226 240 Q C -2.161 173.848 176.000 0.016 0.000 0.983 240 Q CA -2.030 53.742 55.803 -0.051 0.000 0.930 240 Q CB 0.624 29.339 28.738 -0.039 0.000 1.193 240 Q HN -0.043 nan 8.270 nan 0.000 0.508 241 P HA -0.003 nan 4.420 nan 0.000 0.272 241 P C -0.782 176.520 177.300 0.004 0.000 1.240 241 P CA -0.071 63.060 63.100 0.053 0.000 0.791 241 P CB 0.553 32.271 31.700 0.029 0.000 0.978 242 T N -2.890 111.657 114.554 -0.010 0.000 2.926 242 T HA 0.372 4.722 4.350 -0.000 0.000 0.289 242 T C 0.981 175.642 174.700 -0.066 0.000 1.054 242 T CA -0.801 61.275 62.100 -0.039 0.000 1.015 242 T CB 1.515 70.358 68.868 -0.041 0.000 1.167 242 T HN 0.261 nan 8.240 nan 0.000 0.526 243 K N -0.603 119.703 120.400 -0.157 0.000 2.147 243 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 243 K C 0.736 177.195 176.600 -0.234 0.000 1.049 243 K CA 1.175 57.307 56.287 -0.259 0.000 0.936 243 K CB -0.086 32.148 32.500 -0.444 0.000 0.722 243 K HN 0.628 nan 8.250 nan 0.000 0.446 244 H N 0.277 119.381 119.070 0.056 0.000 2.472 244 H HA 0.105 4.661 4.556 -0.000 0.000 0.287 244 H C 0.215 175.581 175.328 0.064 0.000 1.112 244 H CA -0.224 55.896 56.048 0.120 0.000 1.021 244 H CB 0.564 30.417 29.762 0.152 0.000 1.635 244 H HN 0.224 nan 8.280 nan 0.000 0.559 245 D N 1.197 121.646 120.400 0.080 0.000 2.158 245 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 245 D C 2.273 178.571 176.300 -0.003 0.000 0.995 245 D CA 0.993 55.012 54.000 0.031 0.000 0.846 245 D CB 0.116 40.928 40.800 0.020 0.000 0.941 245 D HN 0.574 nan 8.370 nan 0.000 0.456 246 R N -0.014 120.438 120.500 -0.080 0.000 2.241 246 R HA -0.087 4.252 4.340 -0.000 0.000 0.224 246 R C 1.272 177.417 176.300 -0.259 0.000 1.101 246 R CA 1.132 57.116 56.100 -0.193 0.000 0.995 246 R CB -0.512 29.622 30.300 -0.277 0.000 0.870 246 R HN 0.336 nan 8.270 nan 0.000 0.463 247 H N 0.432 119.516 119.070 0.024 0.000 2.553 247 H HA 0.317 4.873 4.556 -0.000 0.000 0.265 247 H C 0.396 175.718 175.328 -0.010 0.000 0.964 247 H CA 0.368 56.414 56.048 -0.003 0.000 1.156 247 H CB 0.332 30.075 29.762 -0.032 0.000 1.411 247 H HN 0.302 nan 8.280 nan 0.000 0.558 248 A N 1.229 124.095 122.820 0.076 0.000 2.401 248 A HA 0.066 4.386 4.320 -0.000 0.000 0.259 248 A C 0.798 178.396 177.584 0.024 0.000 1.103 248 A CA -0.324 51.736 52.037 0.037 0.000 0.789 248 A CB 0.515 19.523 19.000 0.014 0.000 1.035 248 A HN 0.218 nan 8.150 nan 0.000 0.491 249 D N 0.441 120.851 120.400 0.017 0.000 2.271 249 D HA 0.076 4.716 4.640 -0.000 0.000 0.206 249 D C -0.289 176.021 176.300 0.015 0.000 0.967 249 D CA 0.971 54.981 54.000 0.017 0.000 0.867 249 D CB 0.326 41.135 40.800 0.015 0.000 0.960 249 D HN 0.340 nan 8.370 nan 0.000 0.509 250 L N 0.563 121.790 121.223 0.006 0.000 2.476 250 L HA 0.401 4.741 4.340 -0.000 0.000 0.269 250 L C -1.259 175.603 176.870 -0.014 0.000 0.965 250 L CA -0.684 54.159 54.840 0.006 0.000 0.845 250 L CB 2.114 44.178 42.059 0.008 0.000 1.259 250 L HN -0.344 nan 8.230 nan 0.000 0.403 251 R N 5.043 125.536 120.500 -0.012 0.000 2.439 251 R HA 0.767 5.107 4.340 -0.000 0.000 0.310 251 R C -1.743 174.516 176.300 -0.069 0.000 0.955 251 R CA -0.356 55.709 56.100 -0.059 0.000 0.853 251 R CB 0.998 31.283 30.300 -0.025 0.000 1.171 251 R HN 0.676 nan 8.270 nan 0.000 0.449 252 I N 4.225 124.700 120.570 -0.159 0.000 2.436 252 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 252 I C -0.552 175.405 176.117 -0.267 0.000 1.010 252 I CA -0.912 60.318 61.300 -0.117 0.000 1.098 252 I CB 1.885 39.850 38.000 -0.058 0.000 1.266 252 I HN 0.662 nan 8.210 nan 0.000 0.434 253 H N 4.509 123.543 119.070 -0.061 0.000 2.700 253 H HA 0.693 5.249 4.556 -0.000 0.000 0.269 253 H C 0.197 175.454 175.328 -0.118 0.000 1.222 253 H CA -0.213 55.758 56.048 -0.128 0.000 1.254 253 H CB 1.208 30.882 29.762 -0.147 0.000 1.413 253 H HN 0.819 nan 8.280 nan 0.000 0.507 254 G N 0.990 109.742 108.800 -0.081 0.000 2.523 254 G HA2 0.175 4.135 3.960 -0.000 0.000 0.291 254 G HA3 0.175 4.135 3.960 -0.000 0.000 0.291 254 G C -1.731 173.098 174.900 -0.118 0.000 1.450 254 G CA -0.979 44.085 45.100 -0.059 0.000 0.790 254 G HN 0.239 nan 8.290 nan 0.000 0.496 255 Y N 0.976 121.309 120.300 0.056 0.000 2.544 255 Y HA 0.186 4.736 4.550 -0.000 0.000 0.330 255 Y C 2.191 178.085 175.900 -0.010 0.000 1.136 255 Y CA 0.499 58.613 58.100 0.023 0.000 1.417 255 Y CB 1.193 39.673 38.460 0.035 0.000 1.229 255 Y HN 0.451 nan 8.280 nan 0.000 0.532 256 V N -0.614 119.360 119.914 0.100 0.000 2.392 256 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 256 V C 1.428 177.534 176.094 0.020 0.000 1.059 256 V CA 2.148 64.466 62.300 0.031 0.000 1.051 256 V CB -0.199 31.621 31.823 -0.005 0.000 0.658 256 V HN 0.683 nan 8.190 nan 0.000 0.455 257 D N 0.289 120.711 120.400 0.037 0.000 2.117 257 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 257 D C 2.203 178.497 176.300 -0.010 0.000 0.987 257 D CA 1.843 55.841 54.000 -0.004 0.000 0.829 257 D CB -0.179 40.612 40.800 -0.016 0.000 0.961 257 D HN 0.757 nan 8.370 nan 0.000 0.460 258 E N 0.327 120.545 120.200 0.030 0.000 2.072 258 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 258 E C 2.060 178.646 176.600 -0.024 0.000 0.985 258 E CA 0.589 56.998 56.400 0.014 0.000 0.801 258 E CB 0.234 29.982 29.700 0.079 0.000 0.750 258 E HN -0.004 nan 8.360 nan 0.000 0.452 259 V N 1.165 121.074 119.914 -0.009 0.000 2.295 259 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 259 V C 2.469 178.506 176.094 -0.096 0.000 1.049 259 V CA 1.525 63.797 62.300 -0.047 0.000 1.024 259 V CB -0.365 31.446 31.823 -0.020 0.000 0.648 259 V HN 0.405 nan 8.190 nan 0.000 0.447 260 M N -0.536 119.020 119.600 -0.074 0.000 2.200 260 M HA -0.100 4.379 4.480 -0.000 0.000 0.265 260 M C 2.284 178.506 176.300 -0.129 0.000 1.066 260 M CA 1.721 56.964 55.300 -0.095 0.000 1.127 260 M CB -1.688 30.863 32.600 -0.082 0.000 1.379 260 M HN 0.374 nan 8.290 nan 0.000 0.420 261 T N 0.499 114.984 114.554 -0.115 0.000 2.708 261 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 261 T C 2.039 176.620 174.700 -0.198 0.000 1.037 261 T CA 1.339 63.366 62.100 -0.122 0.000 1.146 261 T CB -0.165 68.652 68.868 -0.086 0.000 0.865 261 T HN 0.359 nan 8.240 nan 0.000 0.435 262 R N 0.237 120.584 120.500 -0.256 0.000 2.081 262 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 262 R C 2.410 178.237 176.300 -0.789 0.000 1.131 262 R CA 1.020 56.838 56.100 -0.471 0.000 0.960 262 R CB -0.585 29.473 30.300 -0.403 0.000 0.856 262 R HN 0.234 nan 8.270 nan 0.000 0.436 263 L N 0.537 121.446 121.223 -0.524 0.000 2.017 263 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 263 L C 2.053 178.708 176.870 -0.358 0.000 1.073 263 L CA 1.825 56.390 54.840 -0.459 0.000 0.745 263 L CB -0.312 41.598 42.059 -0.248 0.000 0.894 263 L HN 0.119 nan 8.230 nan 0.000 0.432 264 M N -0.647 118.804 119.600 -0.247 0.000 2.159 264 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 264 M C 2.317 178.545 176.300 -0.120 0.000 1.063 264 M CA 1.560 56.768 55.300 -0.153 0.000 1.110 264 M CB -1.392 31.143 32.600 -0.108 0.000 1.374 264 M HN 0.301 nan 8.290 nan 0.000 0.411 265 E N -0.849 119.251 120.200 -0.167 0.000 2.077 265 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 265 E C 1.934 178.549 176.600 0.025 0.000 0.989 265 E CA 1.360 57.714 56.400 -0.077 0.000 0.800 265 E CB -0.758 28.879 29.700 -0.105 0.000 0.746 265 E HN 0.602 nan 8.360 nan 0.000 0.452 266 H N 0.023 118.956 119.070 -0.229 0.000 2.357 266 H HA 0.094 4.650 4.556 -0.000 0.000 0.301 266 H C 2.165 177.523 175.328 0.051 0.000 1.082 266 H CA 1.048 56.935 56.048 -0.268 0.000 1.342 266 H CB -0.509 28.796 29.762 -0.761 0.000 1.389 266 H HN 0.217 nan 8.280 nan 0.000 0.511 267 L N -0.656 120.582 121.223 0.024 0.000 2.478 267 L HA 0.084 4.423 4.340 -0.000 0.000 0.223 267 L C 1.327 178.348 176.870 0.251 0.000 1.140 267 L CA 0.628 55.531 54.840 0.104 0.000 0.842 267 L CB -0.177 41.795 42.059 -0.145 0.000 0.953 267 L HN 0.439 nan 8.230 nan 0.000 0.452 268 G N 0.859 109.765 108.800 0.177 0.000 2.182 268 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 268 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 268 G C -0.110 174.845 174.900 0.092 0.000 1.042 268 G CA -0.136 45.052 45.100 0.147 0.000 0.775 268 G HN 0.233 nan 8.290 nan 0.000 0.501 269 L N -0.278 120.977 121.223 0.052 0.000 2.334 269 L HA 0.813 5.153 4.340 -0.000 0.000 0.276 269 L C 0.644 177.519 176.870 0.008 0.000 1.014 269 L CA -0.481 54.376 54.840 0.028 0.000 0.815 269 L CB 1.590 43.656 42.059 0.011 0.000 1.268 269 L HN 0.345 nan 8.230 nan 0.000 0.428 270 E N 3.141 123.348 120.200 0.011 0.000 2.277 270 E HA 0.527 4.876 4.350 -0.000 0.000 0.274 270 E C -0.469 176.130 176.600 -0.001 0.000 1.022 270 E CA -0.638 55.765 56.400 0.005 0.000 0.853 270 E CB 1.332 31.039 29.700 0.013 0.000 1.086 270 E HN 0.561 nan 8.360 nan 0.000 0.397 271 I N 3.799 124.365 120.570 -0.006 0.000 2.379 271 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 271 I C -1.705 174.421 176.117 0.015 0.000 1.063 271 I CA -1.520 59.778 61.300 -0.004 0.000 1.351 271 I CB 1.309 39.300 38.000 -0.015 0.000 1.410 271 I HN 0.533 nan 8.210 nan 0.000 0.505 272 P HA 0.174 nan 4.420 nan 0.000 0.272 272 P C -0.560 176.781 177.300 0.068 0.000 1.223 272 P CA -0.476 62.649 63.100 0.040 0.000 0.784 272 P CB 0.766 32.491 31.700 0.042 0.000 0.923 273 A N 1.797 124.658 122.820 0.068 0.000 2.407 273 A HA 0.204 4.524 4.320 -0.000 0.000 0.248 273 A C -0.767 176.914 177.584 0.162 0.000 1.082 273 A CA -0.332 51.761 52.037 0.094 0.000 0.785 273 A CB -0.222 18.808 19.000 0.050 0.000 1.020 273 A HN 0.689 nan 8.150 nan 0.000 0.489 274 W N 1.238 122.526 121.300 -0.019 0.000 2.329 274 W HA 0.503 5.163 4.660 0.000 0.000 0.312 274 W C 0.163 176.667 176.519 -0.025 0.000 1.054 274 W CA 0.019 57.350 57.345 -0.024 0.000 1.245 274 W CB 0.762 30.204 29.460 -0.030 0.000 1.255 274 W HN 0.769 nan 8.180 nan 0.000 0.436 275 D N 4.948 125.099 120.400 -0.416 0.000 2.889 275 D HA 0.465 5.105 4.640 -0.000 0.000 0.243 275 D C 0.835 176.676 176.300 -0.765 0.000 1.270 275 D CA 0.474 54.205 54.000 -0.448 0.000 0.838 275 D CB -0.350 40.302 40.800 -0.246 0.000 1.040 275 D HN 1.070 nan 8.370 nan 0.000 0.480 276 G N 0.563 108.420 108.800 -1.572 0.000 2.756 276 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.678 276 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.678 276 G C -2.816 171.365 174.900 -1.199 0.000 1.349 276 G CA -0.635 43.492 45.100 -1.622 0.000 0.847 276 G HN 0.391 nan 8.290 nan 0.000 0.548 277 P HA 0.327 nan 4.420 nan 0.000 0.263 277 P C -0.185 177.064 177.300 -0.085 0.000 1.195 277 P CA 0.387 63.481 63.100 -0.009 0.000 0.762 277 P CB 0.484 32.203 31.700 0.031 0.000 0.799 278 R N 2.336 122.833 120.500 -0.005 0.000 2.584 278 R HA 0.451 4.791 4.340 -0.000 0.000 0.276 278 R C -1.389 174.922 176.300 0.019 0.000 1.046 278 R CA -0.946 55.139 56.100 -0.024 0.000 0.906 278 R CB 1.777 32.044 30.300 -0.055 0.000 1.215 278 R HN 0.152 nan 8.270 nan 0.000 0.449 279 V N 3.922 123.839 119.914 0.004 0.000 2.370 279 V HA 0.389 4.509 4.120 -0.000 0.000 0.279 279 V C -0.329 175.767 176.094 0.003 0.000 1.029 279 V CA -0.827 61.481 62.300 0.013 0.000 0.870 279 V CB 1.528 33.357 31.823 0.011 0.000 0.984 279 V HN 0.485 nan 8.190 nan 0.000 0.451 280 L N 4.382 125.608 121.223 0.005 0.000 2.319 280 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 280 L C 1.066 177.925 176.870 -0.018 0.000 1.005 280 L CA 0.383 55.213 54.840 -0.018 0.000 0.828 280 L CB 1.479 43.514 42.059 -0.040 0.000 1.227 280 L HN 0.550 nan 8.230 nan 0.000 0.415 281 E N 3.661 123.849 120.200 -0.020 0.000 2.076 281 E HA 0.062 4.412 4.350 -0.000 0.000 0.190 281 E C 0.053 176.639 176.600 -0.023 0.000 0.979 281 E CA 0.961 57.352 56.400 -0.016 0.000 0.807 281 E CB 0.188 29.879 29.700 -0.016 0.000 0.761 281 E HN 0.567 nan 8.360 nan 0.000 0.454 282 R N -0.429 120.049 120.500 -0.036 0.000 2.750 282 R HA 0.591 4.931 4.340 -0.000 0.000 0.281 282 R C -0.632 175.626 176.300 -0.070 0.000 0.972 282 R CA -0.526 55.549 56.100 -0.041 0.000 0.912 282 R CB 2.114 32.399 30.300 -0.026 0.000 1.187 282 R HN -0.018 nan 8.270 nan 0.000 0.464 283 A N 3.067 125.837 122.820 -0.084 0.000 2.386 283 A HA 0.390 4.710 4.320 -0.000 0.000 0.248 283 A C -0.239 177.302 177.584 -0.071 0.000 1.082 283 A CA -0.242 51.728 52.037 -0.112 0.000 0.789 283 A CB 0.350 19.278 19.000 -0.119 0.000 1.025 283 A HN 0.580 nan 8.150 nan 0.000 0.490 284 L N 1.344 122.523 121.223 -0.074 0.000 2.365 284 L HA 0.427 4.766 4.340 -0.000 0.000 0.267 284 L C -1.855 174.992 176.870 -0.038 0.000 1.033 284 L CA -2.049 52.763 54.840 -0.048 0.000 0.802 284 L CB 1.148 43.179 42.059 -0.047 0.000 1.267 284 L HN 0.501 nan 8.230 nan 0.000 0.457 285 P HA 0.127 nan 4.420 nan 0.000 0.269 285 P C -2.511 174.781 177.300 -0.014 0.000 1.215 285 P CA -0.815 62.278 63.100 -0.013 0.000 0.780 285 P CB -0.408 31.288 31.700 -0.006 0.000 0.898 286 P HA 0.054 nan 4.420 nan 0.000 0.268 286 P C -0.219 177.082 177.300 0.002 0.000 1.205 286 P CA 0.264 63.362 63.100 -0.002 0.000 0.771 286 P CB 0.544 32.252 31.700 0.013 0.000 0.858 287 L N 4.082 125.305 121.223 0.000 0.000 2.466 287 L HA 0.267 4.607 4.340 -0.000 0.000 0.257 287 L C -1.708 175.172 176.870 0.017 0.000 1.189 287 L CA -1.921 52.921 54.840 0.005 0.000 0.813 287 L CB -0.382 41.678 42.059 0.001 0.000 1.118 287 L HN 0.264 nan 8.230 nan 0.000 0.471 288 P HA 0.166 nan 4.420 nan 0.000 0.269 288 P C -1.408 175.917 177.300 0.041 0.000 1.209 288 P CA -0.228 62.889 63.100 0.029 0.000 0.776 288 P CB 0.511 32.226 31.700 0.025 0.000 0.876 289 R N 1.169 121.703 120.500 0.056 0.000 2.808 289 R HA 0.754 5.094 4.340 -0.000 0.000 0.272 289 R C -2.782 173.573 176.300 0.091 0.000 0.995 289 R CA -2.098 54.050 56.100 0.080 0.000 0.917 289 R CB -0.409 29.952 30.300 0.100 0.000 1.217 289 R HN 0.149 nan 8.270 nan 0.000 0.471 290 P HA 0.146 nan 4.420 nan 0.000 0.268 290 P C -2.305 175.051 177.300 0.093 0.000 1.208 290 P CA -0.755 62.408 63.100 0.106 0.000 0.777 290 P CB -0.026 31.759 31.700 0.141 0.000 0.875 291 P HA 0.039 nan 4.420 nan 0.000 0.270 291 P C -0.566 176.670 177.300 -0.107 0.000 1.223 291 P CA -0.006 63.084 63.100 -0.017 0.000 0.785 291 P CB 0.274 31.956 31.700 -0.030 0.000 0.923 292 T N 3.140 117.569 114.554 -0.209 0.000 2.907 292 T HA 0.327 4.677 4.350 -0.000 0.000 0.298 292 T C -1.787 172.599 174.700 -0.523 0.000 1.017 292 T CA -0.542 61.231 62.100 -0.545 0.000 1.118 292 T CB -0.461 68.177 68.868 -0.384 0.000 0.948 292 T HN 0.398 nan 8.240 nan 0.000 0.531 293 P HA 0.329 nan 4.420 nan 0.000 0.274 293 P C 0.096 177.218 177.300 -0.297 0.000 1.256 293 P CA -0.715 62.123 63.100 -0.437 0.000 0.795 293 P CB 0.686 32.113 31.700 -0.455 0.000 1.038 294 K N 0.000 120.292 120.400 -0.181 0.000 2.780 294 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 294 K CA 0.000 56.217 56.287 -0.117 0.000 0.838 294 K CB 0.000 32.448 32.500 -0.086 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543