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 3lma_1_B DATA FIRST_RESID 2 DATA SEQUENCE KLTGKQTWEF ENPLFVNSSG TAVGPKEKEG PLGHLFDKSY DEXHCNQKNW DATA SEQUENCE EXAERKLXED AVQSALSKQN LKKEDIDIFL AGDLLNQNVT ANYVARHLKI DATA SEQUENCE PFLCLFGACS TSXESIAISS ALIDGGFAKR ALAATSSHNA TAERQFRYXX DATA SEQUENCE XXXXXXXXXX XXTVTGSGAV VLSQQPGGIK ITSATVGRVI DLGITDSQDX DATA SEQUENCE GSAXAPAAAD TIKQHLEDLG RTPDDYDLIL TGDLSGVGSP ILKDLLKEEG DATA SEQUENCE INVGTKHNDC GLXIYTPDXX XXXXXXXCAC SAVVTFAHIF KEIEAGRLNR DATA SEQUENCE VLVVATGALL SPTIIQQKES IPCIAHGVVF ERA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.593 176.600 -0.012 0.000 0.988 2 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 2 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 3 L N 2.992 124.228 121.223 0.021 0.000 2.410 3 L HA 0.224 4.565 4.340 0.002 0.000 0.273 3 L C -0.864 176.039 176.870 0.056 0.000 1.144 3 L CA 1.292 56.200 54.840 0.112 0.000 0.863 3 L CB 0.790 42.919 42.059 0.116 0.000 1.140 3 L HN 0.034 nan 8.230 nan 0.000 0.463 4 T N 5.212 119.795 114.554 0.049 0.000 2.809 4 T HA 0.690 5.041 4.350 0.002 0.000 0.284 4 T C 0.405 175.103 174.700 -0.004 0.000 0.992 4 T CA 0.063 62.164 62.100 0.002 0.000 0.957 4 T CB 1.166 70.014 68.868 -0.032 0.000 0.942 4 T HN 1.183 nan 8.240 nan 0.000 0.439 5 G N 3.668 112.465 108.800 -0.006 0.000 2.550 5 G HA2 -0.299 3.662 3.960 0.002 0.000 0.277 5 G HA3 -0.299 3.662 3.960 0.002 0.000 0.277 5 G C 0.777 175.681 174.900 0.006 0.000 1.190 5 G CA 0.540 45.635 45.100 -0.009 0.000 0.971 5 G HN 0.670 nan 8.290 nan 0.000 0.559 6 K N -0.020 120.379 120.400 -0.001 0.000 2.202 6 K HA 0.154 4.475 4.320 0.002 0.000 0.201 6 K C 1.977 178.584 176.600 0.011 0.000 1.051 6 K CA 1.432 57.723 56.287 0.008 0.000 0.977 6 K CB 0.292 32.791 32.500 -0.002 0.000 0.792 6 K HN 0.522 nan 8.250 nan 0.000 0.469 7 Q N -0.037 119.753 119.800 -0.017 0.000 2.064 7 Q HA 0.133 4.474 4.340 0.002 0.000 0.213 7 Q C -0.924 174.985 176.000 -0.151 0.000 0.779 7 Q CA -0.053 55.711 55.803 -0.067 0.000 1.032 7 Q CB 2.057 30.755 28.738 -0.066 0.000 1.203 7 Q HN -0.025 nan 8.270 nan 0.000 0.457 8 T N 0.828 115.337 114.554 -0.074 0.000 2.797 8 T HA 0.352 4.703 4.350 0.002 0.000 0.279 8 T C -1.183 173.545 174.700 0.047 0.000 0.991 8 T CA -0.452 61.591 62.100 -0.095 0.000 0.979 8 T CB 0.889 69.708 68.868 -0.082 0.000 0.943 8 T HN 0.090 nan 8.240 nan 0.000 0.444 9 W N 2.458 123.647 121.300 -0.185 0.000 2.335 9 W HA 0.460 5.121 4.660 0.002 0.000 0.307 9 W C 0.464 176.592 176.519 -0.652 0.000 1.117 9 W CA -1.281 55.858 57.345 -0.344 0.000 1.228 9 W CB 0.151 29.421 29.460 -0.316 0.000 1.240 9 W HN 0.665 nan 8.180 nan 0.000 0.468 10 E N 3.054 123.075 120.200 -0.298 0.000 2.129 10 E HA 0.338 4.689 4.350 0.002 0.000 0.268 10 E C -1.044 175.345 176.600 -0.352 0.000 0.900 10 E CA -0.622 55.558 56.400 -0.367 0.000 0.755 10 E CB 0.652 30.261 29.700 -0.151 0.000 1.117 10 E HN 0.062 nan 8.360 nan 0.000 0.410 11 F N 2.579 122.558 119.950 0.049 0.000 2.429 11 F HA 0.161 4.689 4.527 0.002 0.000 0.348 11 F C 1.473 177.265 175.800 -0.013 0.000 1.109 11 F CA -0.147 57.860 58.000 0.011 0.000 1.232 11 F CB 0.774 39.773 39.000 -0.002 0.000 1.157 11 F HN 0.613 nan 8.300 nan 0.000 0.564 12 E N 0.468 120.758 120.200 0.150 0.000 2.307 12 E HA 0.052 4.403 4.350 0.002 0.000 0.195 12 E C 0.096 176.727 176.600 0.051 0.000 0.975 12 E CA 0.169 56.609 56.400 0.066 0.000 0.878 12 E CB 0.286 30.009 29.700 0.039 0.000 0.845 12 E HN 0.524 nan 8.360 nan 0.000 0.488 13 N N 1.355 120.089 118.700 0.057 0.000 2.477 13 N HA 0.265 5.006 4.740 0.002 0.000 0.284 13 N C -2.640 172.871 175.510 0.001 0.000 1.182 13 N CA -1.526 51.541 53.050 0.029 0.000 0.949 13 N CB 0.554 39.054 38.487 0.023 0.000 1.204 13 N HN -0.182 nan 8.380 nan 0.000 0.526 14 P HA 0.077 nan 4.420 nan 0.000 0.264 14 P C -0.633 176.581 177.300 -0.143 0.000 1.183 14 P CA 0.364 63.429 63.100 -0.058 0.000 0.763 14 P CB 0.608 32.429 31.700 0.202 0.000 0.807 15 L N 4.293 125.209 121.223 -0.512 0.000 2.505 15 L HA 0.518 4.860 4.340 0.002 0.000 0.266 15 L C -1.495 174.990 176.870 -0.641 0.000 0.954 15 L CA -0.558 54.066 54.840 -0.361 0.000 0.852 15 L CB 1.033 42.923 42.059 -0.281 0.000 1.282 15 L HN 0.302 nan 8.230 nan 0.000 0.403 16 F N 2.663 122.589 119.950 -0.040 0.000 2.599 16 F HA 0.479 5.007 4.527 0.002 0.000 0.311 16 F C 0.017 175.786 175.800 -0.052 0.000 1.076 16 F CA -0.917 57.058 58.000 -0.041 0.000 0.937 16 F CB 2.106 41.081 39.000 -0.042 0.000 1.282 16 F HN -0.049 nan 8.300 nan 0.000 0.460 17 V N 2.898 122.879 119.914 0.112 0.000 2.389 17 V HA 0.108 4.229 4.120 0.002 0.000 0.264 17 V C 0.524 176.619 176.094 0.001 0.000 1.049 17 V CA -0.339 61.955 62.300 -0.009 0.000 0.932 17 V CB 0.467 32.144 31.823 -0.244 0.000 1.011 17 V HN 0.748 nan 8.190 nan 0.000 0.475 18 N N 2.850 121.559 118.700 0.015 0.000 2.376 18 N HA -0.005 4.736 4.740 0.002 0.000 0.177 18 N C 0.598 176.093 175.510 -0.025 0.000 1.024 18 N CA 0.859 53.902 53.050 -0.011 0.000 0.893 18 N CB 0.466 38.949 38.487 -0.006 0.000 0.980 18 N HN 0.780 nan 8.380 nan 0.000 0.439 19 S N -1.052 114.635 115.700 -0.023 0.000 2.595 19 S HA 0.518 4.989 4.470 0.002 0.000 0.270 19 S C -0.904 173.687 174.600 -0.015 0.000 1.145 19 S CA -0.934 57.261 58.200 -0.009 0.000 0.825 19 S CB 2.096 65.298 63.200 0.004 0.000 1.107 19 S HN 0.157 nan 8.310 nan 0.000 0.461 20 S N -0.180 115.531 115.700 0.018 0.000 2.627 20 S HA 0.972 5.443 4.470 0.002 0.000 0.283 20 S C -0.227 174.417 174.600 0.074 0.000 1.127 20 S CA -0.472 57.722 58.200 -0.010 0.000 0.863 20 S CB 1.394 64.595 63.200 0.001 0.000 1.121 20 S HN 1.981 nan 8.310 nan 0.000 0.479 21 G N 0.483 109.357 108.800 0.124 0.000 2.682 21 G HA2 0.703 4.664 3.960 0.002 0.000 0.300 21 G HA3 0.703 4.664 3.960 0.002 0.000 0.300 21 G C -0.943 174.097 174.900 0.233 0.000 1.391 21 G CA -0.504 44.689 45.100 0.156 0.000 0.990 21 G HN 1.292 nan 8.290 nan 0.000 0.501 22 T N -1.883 112.799 114.554 0.214 0.000 2.933 22 T HA 0.823 5.174 4.350 0.002 0.000 0.305 22 T C -0.591 174.204 174.700 0.159 0.000 1.092 22 T CA -0.505 61.729 62.100 0.224 0.000 1.008 22 T CB 2.009 71.093 68.868 0.359 0.000 1.102 22 T HN 1.779 nan 8.240 nan 0.000 0.469 23 A N 1.981 124.849 122.820 0.080 0.000 2.398 23 A HA 0.922 5.243 4.320 0.002 0.000 0.301 23 A C -0.267 177.290 177.584 -0.045 0.000 1.041 23 A CA -0.599 51.476 52.037 0.063 0.000 0.711 23 A CB 1.470 20.554 19.000 0.141 0.000 1.240 23 A HN 2.061 nan 8.150 nan 0.000 0.420 24 V N -0.445 119.415 119.914 -0.090 0.000 3.182 24 V HA 1.019 5.140 4.120 0.002 0.000 0.308 24 V C 0.408 176.479 176.094 -0.038 0.000 1.240 24 V CA -0.151 62.026 62.300 -0.206 0.000 1.063 24 V CB 1.176 32.619 31.823 -0.634 0.000 1.076 24 V HN 1.564 nan 8.190 nan 0.000 0.446 25 G N -0.064 108.686 108.800 -0.084 0.000 2.563 25 G HA2 0.570 4.531 3.960 0.002 0.000 0.283 25 G HA3 0.570 4.531 3.960 0.002 0.000 0.283 25 G C -1.387 173.522 174.900 0.015 0.000 1.309 25 G CA -0.639 44.454 45.100 -0.012 0.000 1.022 25 G HN 0.706 nan 8.290 nan 0.000 0.501 26 P HA -0.118 nan 4.420 nan 0.000 0.216 26 P C 1.475 178.798 177.300 0.039 0.000 1.153 26 P CA 1.331 64.461 63.100 0.050 0.000 0.848 26 P CB 0.179 31.913 31.700 0.056 0.000 0.787 27 K N 0.275 120.682 120.400 0.011 0.000 2.057 27 K HA -0.181 4.140 4.320 0.002 0.000 0.207 27 K C 1.975 178.669 176.600 0.156 0.000 1.049 27 K CA 1.606 57.900 56.287 0.011 0.000 0.931 27 K CB -0.143 32.293 32.500 -0.107 0.000 0.714 27 K HN -0.077 nan 8.250 nan 0.000 0.440 28 E N 0.721 121.018 120.200 0.160 0.000 2.072 28 E HA -0.157 4.194 4.350 0.002 0.000 0.191 28 E C 1.774 178.475 176.600 0.169 0.000 0.985 28 E CA 1.139 57.624 56.400 0.142 0.000 0.801 28 E CB -0.050 29.536 29.700 -0.191 0.000 0.750 28 E HN 0.273 nan 8.360 nan 0.000 0.452 29 K N 1.058 121.525 120.400 0.112 0.000 2.103 29 K HA -0.200 4.121 4.320 0.002 0.000 0.207 29 K C 1.397 178.087 176.600 0.149 0.000 1.048 29 K CA 1.474 57.853 56.287 0.155 0.000 0.930 29 K CB 0.019 32.577 32.500 0.097 0.000 0.716 29 K HN 0.136 nan 8.250 nan 0.000 0.444 30 E N 0.072 120.344 120.200 0.120 0.000 2.435 30 E HA 0.012 4.363 4.350 0.002 0.000 0.195 30 E C 0.847 177.517 176.600 0.116 0.000 1.029 30 E CA 0.091 56.550 56.400 0.097 0.000 0.865 30 E CB 0.312 30.049 29.700 0.062 0.000 0.833 30 E HN 0.376 nan 8.360 nan 0.000 0.510 31 G N 1.738 110.641 108.800 0.171 0.000 2.621 31 G HA2 0.071 4.032 3.960 0.002 0.000 0.271 31 G HA3 0.071 4.032 3.960 0.002 0.000 0.271 31 G C -1.840 173.132 174.900 0.120 0.000 1.236 31 G CA -0.961 44.243 45.100 0.173 0.000 0.958 31 G HN -0.140 nan 8.290 nan 0.000 0.512 32 P HA -0.057 nan 4.420 nan 0.000 0.218 32 P C 1.310 178.620 177.300 0.017 0.000 1.146 32 P CA 1.000 64.117 63.100 0.028 0.000 0.813 32 P CB 0.095 31.784 31.700 -0.018 0.000 0.778 33 L N -2.348 118.846 121.223 -0.049 0.000 2.700 33 L HA 0.299 4.640 4.340 0.002 0.000 0.234 33 L C 2.295 179.007 176.870 -0.263 0.000 1.156 33 L CA 0.137 54.803 54.840 -0.289 0.000 0.946 33 L CB -0.865 40.910 42.059 -0.472 0.000 1.216 33 L HN -0.020 nan 8.230 nan 0.000 0.493 34 G N 1.069 109.939 108.800 0.115 0.000 2.503 34 G HA2 -0.314 3.647 3.960 0.002 0.000 0.221 34 G HA3 -0.314 3.647 3.960 0.002 0.000 0.221 34 G C 1.397 176.387 174.900 0.151 0.000 1.131 34 G CA 1.191 46.433 45.100 0.236 0.000 0.756 34 G HN 0.659 nan 8.290 nan 0.000 0.572 35 H N -0.016 119.019 119.070 -0.058 0.000 2.547 35 H HA 0.253 4.810 4.556 0.002 0.000 0.266 35 H C 1.866 177.122 175.328 -0.121 0.000 0.988 35 H CA 0.169 56.182 56.048 -0.059 0.000 1.147 35 H CB -0.328 29.403 29.762 -0.052 0.000 1.365 35 H HN 0.390 nan 8.280 nan 0.000 0.589 36 L N -0.451 120.387 121.223 -0.641 0.000 2.513 36 L HA 0.199 4.540 4.340 0.002 0.000 0.222 36 L C 0.080 176.679 176.870 -0.452 0.000 1.096 36 L CA -0.207 54.250 54.840 -0.637 0.000 0.857 36 L CB -0.035 41.535 42.059 -0.814 0.000 1.026 36 L HN -0.063 nan 8.230 nan 0.000 0.469 37 F N 0.792 120.693 119.950 -0.082 0.000 2.418 37 F HA 0.054 4.582 4.527 0.002 0.000 0.341 37 F C 1.623 177.412 175.800 -0.018 0.000 1.120 37 F CA -0.380 57.599 58.000 -0.035 0.000 1.232 37 F CB 0.289 39.272 39.000 -0.029 0.000 1.175 37 F HN -0.068 nan 8.300 nan 0.000 0.569 38 D N 0.512 121.026 120.400 0.190 0.000 2.149 38 D HA -0.091 4.550 4.640 0.002 0.000 0.201 38 D C 0.555 176.897 176.300 0.070 0.000 0.972 38 D CA 1.478 55.539 54.000 0.102 0.000 0.835 38 D CB 0.206 41.064 40.800 0.096 0.000 0.966 38 D HN 0.259 nan 8.370 nan 0.000 0.476 39 K N 0.107 120.552 120.400 0.076 0.000 2.468 39 K HA 0.306 4.627 4.320 0.002 0.000 0.252 39 K C -1.404 175.167 176.600 -0.049 0.000 0.932 39 K CA -0.544 55.727 56.287 -0.027 0.000 0.794 39 K CB 2.143 34.620 32.500 -0.039 0.000 1.241 39 K HN -0.059 nan 8.250 nan 0.000 0.428 40 S N 1.730 117.336 115.700 -0.157 0.000 2.569 40 S HA 0.626 5.097 4.470 0.002 0.000 0.280 40 S C -1.389 173.048 174.600 -0.272 0.000 1.111 40 S CA -0.788 57.346 58.200 -0.110 0.000 0.887 40 S CB 0.772 63.979 63.200 0.013 0.000 1.095 40 S HN 0.422 nan 8.310 nan 0.000 0.476 41 Y N 0.484 120.798 120.300 0.024 0.000 2.485 41 Y HA 0.411 4.962 4.550 0.002 0.000 0.345 41 Y C 0.742 176.666 175.900 0.040 0.000 0.998 41 Y CA -0.828 57.295 58.100 0.038 0.000 1.059 41 Y CB 1.771 40.260 38.460 0.047 0.000 1.234 41 Y HN 0.690 nan 8.280 nan 0.000 0.461 42 D N 0.381 120.908 120.400 0.210 0.000 2.277 42 D HA -0.078 4.563 4.640 0.002 0.000 0.208 42 D C 0.548 176.931 176.300 0.137 0.000 0.962 42 D CA 1.234 55.316 54.000 0.137 0.000 0.865 42 D CB 0.754 41.618 40.800 0.107 0.000 0.939 42 D HN 0.532 nan 8.370 nan 0.000 0.510 46 C N 2.415 121.709 119.300 -0.011 0.000 4.235 46 C HA -0.209 4.252 4.460 0.002 0.000 0.301 46 C C 0.516 175.290 174.990 -0.360 0.000 1.409 46 C CA 0.947 59.656 59.018 -0.515 0.000 2.024 46 C CB -2.233 24.963 27.740 -0.907 0.000 1.286 46 C HN 0.916 nan 8.230 nan 0.000 0.746 47 N N -1.931 116.740 118.700 -0.048 0.000 2.800 47 N HA -0.183 4.558 4.740 0.002 0.000 0.250 47 N C -0.136 175.357 175.510 -0.029 0.000 1.078 47 N CA 1.944 54.997 53.050 0.006 0.000 0.804 47 N CB -0.442 38.093 38.487 0.080 0.000 1.135 47 N HN 0.865 nan 8.380 nan 0.000 0.565 48 Q N -0.384 119.393 119.800 -0.039 0.000 2.306 48 Q HA 0.519 4.860 4.340 0.002 0.000 0.269 48 Q C 1.010 176.967 176.000 -0.072 0.000 1.053 48 Q CA -0.573 55.201 55.803 -0.047 0.000 0.879 48 Q CB 1.033 29.740 28.738 -0.052 0.000 1.344 48 Q HN -0.139 nan 8.270 nan 0.000 0.464 49 K N 0.206 120.551 120.400 -0.092 0.000 2.062 49 K HA 0.050 4.371 4.320 0.002 0.000 0.205 49 K C 0.193 176.681 176.600 -0.187 0.000 1.051 49 K CA 1.184 57.379 56.287 -0.153 0.000 0.941 49 K CB -0.088 32.343 32.500 -0.115 0.000 0.719 49 K HN 0.701 nan 8.250 nan 0.000 0.440 50 N N -2.739 115.892 118.700 -0.115 0.000 3.102 50 N HA 0.134 4.875 4.740 0.002 0.000 0.299 50 N C 0.179 175.579 175.510 -0.183 0.000 1.482 50 N CA -0.821 52.108 53.050 -0.201 0.000 0.785 50 N CB -0.408 37.962 38.487 -0.195 0.000 1.680 50 N HN -0.011 nan 8.380 nan 0.000 0.594 51 W N -0.292 120.914 121.300 -0.156 0.000 2.388 51 W HA 0.057 4.718 4.660 0.001 0.000 0.294 51 W C 0.455 176.786 176.519 -0.313 0.000 1.212 51 W CA 0.070 57.169 57.345 -0.410 0.000 1.271 51 W CB -0.082 29.095 29.460 -0.471 0.000 1.126 51 W HN 0.463 nan 8.180 nan 0.000 0.535 55 E N 0.640 120.902 120.200 0.103 0.000 2.110 55 E HA -0.157 4.194 4.350 0.002 0.000 0.193 55 E C 2.031 178.663 176.600 0.052 0.000 0.988 55 E CA 1.343 57.815 56.400 0.119 0.000 0.804 55 E CB -0.072 29.696 29.700 0.113 0.000 0.745 55 E HN 0.576 nan 8.360 nan 0.000 0.458 56 R N 0.251 120.739 120.500 -0.019 0.000 2.096 56 R HA -0.153 4.188 4.340 0.002 0.000 0.235 56 R C 2.361 178.673 176.300 0.020 0.000 1.127 56 R CA 1.516 57.597 56.100 -0.031 0.000 0.968 56 R CB -0.164 29.977 30.300 -0.266 0.000 0.861 56 R HN -0.065 nan 8.270 nan 0.000 0.440 57 K N 1.033 121.429 120.400 -0.006 0.000 2.057 57 K HA -0.053 4.268 4.320 0.002 0.000 0.207 57 K C 0.628 177.274 176.600 0.077 0.000 1.049 57 K CA 1.034 57.333 56.287 0.019 0.000 0.931 57 K CB -0.351 32.118 32.500 -0.052 0.000 0.714 57 K HN -0.015 nan 8.250 nan 0.000 0.440 61 D N 1.860 122.324 120.400 0.108 0.000 2.097 61 D HA -0.100 4.541 4.640 0.002 0.000 0.195 61 D C 1.886 178.250 176.300 0.106 0.000 0.989 61 D CA 1.718 55.788 54.000 0.116 0.000 0.827 61 D CB -0.195 40.706 40.800 0.168 0.000 0.966 61 D HN 0.251 nan 8.370 nan 0.000 0.456 62 A N 0.628 123.522 122.820 0.123 0.000 1.902 62 A HA -0.141 4.180 4.320 0.002 0.000 0.217 62 A C 2.569 180.227 177.584 0.123 0.000 1.181 62 A CA 1.311 53.430 52.037 0.136 0.000 0.623 62 A CB -0.779 18.320 19.000 0.165 0.000 0.818 62 A HN 0.148 nan 8.150 nan 0.000 0.443 63 V N -0.166 119.814 119.914 0.111 0.000 2.295 63 V HA -0.272 3.849 4.120 0.002 0.000 0.246 63 V C 2.764 178.886 176.094 0.046 0.000 1.049 63 V CA 2.378 64.725 62.300 0.079 0.000 1.024 63 V CB -0.713 31.130 31.823 0.033 0.000 0.648 63 V HN 0.717 nan 8.190 nan 0.000 0.447 64 Q N 0.355 120.180 119.800 0.041 0.000 2.124 64 Q HA -0.165 4.176 4.340 0.002 0.000 0.202 64 Q C 2.290 178.312 176.000 0.037 0.000 0.977 64 Q CA 2.336 58.157 55.803 0.030 0.000 0.850 64 Q CB -0.499 28.258 28.738 0.032 0.000 0.901 64 Q HN 0.606 nan 8.270 nan 0.000 0.429 65 S N 0.057 115.788 115.700 0.053 0.000 2.356 65 S HA -0.122 4.349 4.470 0.002 0.000 0.223 65 S C 1.921 176.549 174.600 0.047 0.000 1.032 65 S CA 1.036 59.267 58.200 0.052 0.000 1.005 65 S CB -0.709 62.533 63.200 0.069 0.000 0.867 65 S HN 0.620 nan 8.310 nan 0.000 0.449 66 A N 1.556 124.409 122.820 0.055 0.000 1.883 66 A HA -0.074 4.247 4.320 0.002 0.000 0.217 66 A C 2.149 179.750 177.584 0.028 0.000 1.186 66 A CA 1.364 53.427 52.037 0.043 0.000 0.624 66 A CB -0.855 18.175 19.000 0.051 0.000 0.822 66 A HN 0.452 nan 8.150 nan 0.000 0.444 67 L N -0.741 120.496 121.223 0.024 0.000 2.046 67 L HA -0.154 4.187 4.340 0.002 0.000 0.208 67 L C 2.887 179.763 176.870 0.010 0.000 1.077 67 L CA 1.460 56.307 54.840 0.012 0.000 0.747 67 L CB -0.505 41.555 42.059 0.001 0.000 0.896 67 L HN 0.331 nan 8.230 nan 0.000 0.432 68 S N -0.195 115.513 115.700 0.014 0.000 2.368 68 S HA -0.176 4.295 4.470 0.002 0.000 0.225 68 S C 1.908 176.514 174.600 0.010 0.000 1.030 68 S CA 1.251 59.458 58.200 0.012 0.000 0.999 68 S CB -0.112 63.098 63.200 0.016 0.000 0.844 68 S HN 0.346 nan 8.310 nan 0.000 0.459 69 K N 0.612 121.020 120.400 0.013 0.000 2.152 69 K HA -0.049 4.272 4.320 0.002 0.000 0.206 69 K C 1.627 178.228 176.600 0.002 0.000 1.048 69 K CA 0.891 57.184 56.287 0.010 0.000 0.933 69 K CB -0.029 32.480 32.500 0.015 0.000 0.721 69 K HN 0.231 nan 8.250 nan 0.000 0.447 70 Q N 0.280 120.080 119.800 0.001 0.000 2.247 70 Q HA 0.040 4.381 4.340 0.002 0.000 0.204 70 Q C -0.307 175.689 176.000 -0.006 0.000 0.872 70 Q CA 0.008 55.808 55.803 -0.006 0.000 0.951 70 Q CB 0.457 29.192 28.738 -0.005 0.000 1.099 70 Q HN 0.222 nan 8.270 nan 0.000 0.501 71 N N 0.104 118.803 118.700 -0.002 0.000 2.725 71 N HA -0.184 4.557 4.740 0.002 0.000 0.249 71 N C -1.158 174.350 175.510 -0.003 0.000 1.103 71 N CA 0.387 53.435 53.050 -0.003 0.000 0.707 71 N CB -1.164 37.320 38.487 -0.005 0.000 1.043 71 N HN 0.225 nan 8.380 nan 0.000 0.553 72 L N -0.572 120.650 121.223 -0.001 0.000 2.358 72 L HA 0.522 4.863 4.340 0.002 0.000 0.268 72 L C 0.742 177.609 176.870 -0.005 0.000 1.032 72 L CA -0.772 54.066 54.840 -0.002 0.000 0.805 72 L CB 1.088 43.147 42.059 0.001 0.000 1.253 72 L HN -0.081 nan 8.230 nan 0.000 0.452 73 K N 0.618 121.014 120.400 -0.007 0.000 2.295 73 K HA 0.266 4.587 4.320 0.002 0.000 0.239 73 K C 0.497 177.085 176.600 -0.019 0.000 0.991 73 K CA -0.750 55.529 56.287 -0.012 0.000 0.845 73 K CB 1.878 34.371 32.500 -0.011 0.000 1.197 73 K HN 0.474 nan 8.250 nan 0.000 0.441 74 K N 0.304 120.684 120.400 -0.034 0.000 2.113 74 K HA -0.205 4.116 4.320 0.002 0.000 0.208 74 K C 0.810 177.391 176.600 -0.032 0.000 1.047 74 K CA 1.754 58.010 56.287 -0.053 0.000 0.928 74 K CB -0.045 32.407 32.500 -0.079 0.000 0.716 74 K HN 0.363 nan 8.250 nan 0.000 0.446 75 E N 1.385 121.572 120.200 -0.021 0.000 2.331 75 E HA -0.132 4.219 4.350 0.002 0.000 0.199 75 E C 1.091 177.692 176.600 0.001 0.000 1.008 75 E CA 1.203 57.597 56.400 -0.009 0.000 0.843 75 E CB -0.114 29.581 29.700 -0.008 0.000 0.761 75 E HN 0.384 nan 8.360 nan 0.000 0.507 76 D N -0.190 120.210 120.400 0.000 0.000 2.349 76 D HA -0.013 4.628 4.640 0.002 0.000 0.224 76 D C 0.076 176.387 176.300 0.018 0.000 1.029 76 D CA 0.349 54.353 54.000 0.007 0.000 0.879 76 D CB 0.386 41.188 40.800 0.004 0.000 0.906 76 D HN 0.134 nan 8.370 nan 0.000 0.528 77 I N 1.337 121.919 120.570 0.020 0.000 2.377 77 I HA 0.091 4.262 4.170 0.002 0.000 0.293 77 I C 1.015 177.167 176.117 0.059 0.000 0.987 77 I CA -0.423 60.903 61.300 0.043 0.000 1.185 77 I CB 1.821 39.846 38.000 0.041 0.000 1.341 77 I HN -0.288 nan 8.210 nan 0.000 0.455 78 D N 4.097 124.542 120.400 0.075 0.000 2.271 78 D HA 0.137 4.778 4.640 0.002 0.000 0.206 78 D C 0.288 176.659 176.300 0.118 0.000 0.967 78 D CA 1.223 55.273 54.000 0.084 0.000 0.867 78 D CB 1.033 41.880 40.800 0.078 0.000 0.960 78 D HN 0.324 nan 8.370 nan 0.000 0.509 79 I N -0.418 120.241 120.570 0.149 0.000 2.692 79 I HA 0.313 4.484 4.170 0.002 0.000 0.293 79 I C -2.046 174.250 176.117 0.298 0.000 1.200 79 I CA -0.961 60.457 61.300 0.197 0.000 1.036 79 I CB 2.477 40.565 38.000 0.146 0.000 1.258 79 I HN -0.326 nan 8.210 nan 0.000 0.421 80 F N 8.169 128.221 119.950 0.170 0.000 2.477 80 F HA 0.757 5.285 4.527 0.002 0.000 0.335 80 F C -1.907 174.079 175.800 0.311 0.000 1.130 80 F CA -1.049 57.080 58.000 0.216 0.000 0.948 80 F CB 1.300 40.417 39.000 0.196 0.000 1.154 80 F HN 0.190 nan 8.300 nan 0.000 0.439 81 L N 6.142 127.303 121.223 -0.103 0.000 2.343 81 L HA 0.869 5.210 4.340 0.002 0.000 0.278 81 L C -0.518 176.169 176.870 -0.305 0.000 0.996 81 L CA -0.245 54.509 54.840 -0.144 0.000 0.831 81 L CB 1.305 43.356 42.059 -0.014 0.000 1.232 81 L HN 0.801 nan 8.230 nan 0.000 0.413 82 A N 2.037 124.715 122.820 -0.236 0.000 2.602 82 A HA 1.011 5.332 4.320 0.002 0.000 0.290 82 A C -0.681 176.945 177.584 0.070 0.000 1.114 82 A CA -0.086 51.866 52.037 -0.142 0.000 0.683 82 A CB 1.873 20.621 19.000 -0.420 0.000 1.281 82 A HN 0.774 nan 8.150 nan 0.000 0.416 83 G N 0.027 108.892 108.800 0.108 0.000 2.579 83 G HA2 0.529 4.490 3.960 0.002 0.000 0.292 83 G HA3 0.529 4.490 3.960 0.002 0.000 0.292 83 G C -2.121 172.869 174.900 0.151 0.000 1.484 83 G CA -0.703 44.498 45.100 0.169 0.000 0.813 83 G HN 0.593 nan 8.290 nan 0.000 0.515 84 D N 0.345 120.852 120.400 0.178 0.000 2.341 84 D HA 0.315 4.956 4.640 0.002 0.000 0.245 84 D C 1.675 178.019 176.300 0.073 0.000 1.106 84 D CA -0.473 53.605 54.000 0.130 0.000 0.905 84 D CB 1.963 42.851 40.800 0.146 0.000 1.202 84 D HN 0.199 nan 8.370 nan 0.000 0.426 85 L N 0.727 121.971 121.223 0.035 0.000 2.156 85 L HA -0.039 4.302 4.340 0.002 0.000 0.208 85 L C 1.661 178.505 176.870 -0.044 0.000 1.095 85 L CA 0.885 55.715 54.840 -0.016 0.000 0.770 85 L CB -0.111 41.936 42.059 -0.020 0.000 0.914 85 L HN 0.333 nan 8.230 nan 0.000 0.439 86 L N -2.449 118.769 121.223 -0.009 0.000 2.685 86 L HA 0.231 4.572 4.340 0.002 0.000 0.235 86 L C 0.520 177.397 176.870 0.011 0.000 1.070 86 L CA -0.109 54.717 54.840 -0.024 0.000 0.888 86 L CB 0.001 42.058 42.059 -0.003 0.000 1.203 86 L HN 0.161 nan 8.230 nan 0.000 0.499 87 N N 0.189 118.936 118.700 0.077 0.000 2.671 87 N HA 0.237 4.978 4.740 0.002 0.000 0.303 87 N C -0.314 175.352 175.510 0.260 0.000 1.277 87 N CA -0.489 52.640 53.050 0.132 0.000 0.933 87 N CB 0.536 39.085 38.487 0.103 0.000 1.190 87 N HN 0.013 nan 8.380 nan 0.000 0.600 88 Q N 0.641 120.579 119.800 0.230 0.000 3.170 88 Q HA 0.225 4.566 4.340 0.002 0.000 0.346 88 Q C -0.708 175.369 176.000 0.129 0.000 1.333 88 Q CA -0.007 55.923 55.803 0.212 0.000 0.958 88 Q CB -0.933 27.850 28.738 0.075 0.000 1.600 88 Q HN 0.503 nan 8.270 nan 0.000 0.482 89 N N -0.548 118.279 118.700 0.213 0.000 2.708 89 N HA -0.228 4.513 4.740 0.002 0.000 0.249 89 N C 0.617 176.222 175.510 0.159 0.000 1.097 89 N CA 0.006 53.171 53.050 0.190 0.000 0.710 89 N CB -0.786 37.811 38.487 0.183 0.000 1.032 89 N HN 0.245 nan 8.380 nan 0.000 0.551 90 V N -0.518 119.475 119.914 0.131 0.000 2.407 90 V HA -0.217 3.904 4.120 0.002 0.000 0.248 90 V C 2.229 178.388 176.094 0.108 0.000 1.055 90 V CA 2.364 64.726 62.300 0.104 0.000 1.049 90 V CB -0.282 31.584 31.823 0.072 0.000 0.662 90 V HN 0.459 nan 8.190 nan 0.000 0.455 91 T N -0.071 114.552 114.554 0.115 0.000 2.814 91 T HA 0.050 4.401 4.350 0.002 0.000 0.254 91 T C 2.108 176.929 174.700 0.202 0.000 1.037 91 T CA 1.221 63.393 62.100 0.121 0.000 1.143 91 T CB -0.330 68.601 68.868 0.105 0.000 0.866 91 T HN 0.510 nan 8.240 nan 0.000 0.431 92 A N 2.702 125.646 122.820 0.207 0.000 1.917 92 A HA -0.201 4.120 4.320 0.002 0.000 0.219 92 A C 2.172 179.869 177.584 0.188 0.000 1.182 92 A CA 1.787 53.963 52.037 0.232 0.000 0.633 92 A CB -0.717 18.444 19.000 0.267 0.000 0.819 92 A HN 0.398 nan 8.150 nan 0.000 0.448 93 N N -1.619 117.219 118.700 0.229 0.000 2.188 93 N HA -0.142 4.599 4.740 0.002 0.000 0.184 93 N C 1.547 177.145 175.510 0.147 0.000 1.018 93 N CA 1.628 54.793 53.050 0.193 0.000 0.858 93 N CB -0.659 37.976 38.487 0.246 0.000 0.989 93 N HN 0.705 nan 8.380 nan 0.000 0.426 94 Y N 1.623 121.975 120.300 0.086 0.000 2.163 94 Y HA -0.122 4.429 4.550 0.002 0.000 0.288 94 Y C 2.138 178.135 175.900 0.162 0.000 1.136 94 Y CA 1.144 59.318 58.100 0.124 0.000 1.147 94 Y CB -0.317 38.207 38.460 0.107 0.000 0.987 94 Y HN -0.196 nan 8.280 nan 0.000 0.509 95 V N 0.621 120.712 119.914 0.296 0.000 2.343 95 V HA -0.309 3.812 4.120 0.002 0.000 0.247 95 V C 2.708 178.793 176.094 -0.016 0.000 1.051 95 V CA 1.731 64.118 62.300 0.144 0.000 1.036 95 V CB -1.598 30.341 31.823 0.193 0.000 0.654 95 V HN 0.574 nan 8.190 nan 0.000 0.451 96 A N 0.223 123.002 122.820 -0.069 0.000 1.908 96 A HA -0.303 4.018 4.320 0.002 0.000 0.218 96 A C 2.401 179.864 177.584 -0.202 0.000 1.181 96 A CA 2.298 54.160 52.037 -0.293 0.000 0.627 96 A CB -0.619 17.726 19.000 -1.092 0.000 0.818 96 A HN 0.527 nan 8.150 nan 0.000 0.445 97 R N -1.291 119.125 120.500 -0.140 0.000 2.083 97 R HA -0.224 4.117 4.340 0.002 0.000 0.237 97 R C 2.056 178.218 176.300 -0.230 0.000 1.137 97 R CA 2.156 58.159 56.100 -0.162 0.000 0.951 97 R CB -0.468 29.718 30.300 -0.191 0.000 0.851 97 R HN 0.662 nan 8.270 nan 0.000 0.434 98 H N 0.061 118.978 119.070 -0.255 0.000 2.357 98 H HA -0.048 4.509 4.556 0.002 0.000 0.301 98 H C 1.951 177.171 175.328 -0.180 0.000 1.082 98 H CA 1.814 57.730 56.048 -0.220 0.000 1.342 98 H CB -0.066 29.554 29.762 -0.237 0.000 1.389 98 H HN 0.164 nan 8.280 nan 0.000 0.511 99 L N 0.087 121.244 121.223 -0.109 0.000 2.141 99 L HA -0.128 4.213 4.340 0.002 0.000 0.209 99 L C 0.910 177.699 176.870 -0.134 0.000 1.094 99 L CA 0.942 55.674 54.840 -0.180 0.000 0.763 99 L CB -0.147 41.671 42.059 -0.401 0.000 0.908 99 L HN 0.274 nan 8.230 nan 0.000 0.437 100 K N -0.435 119.897 120.400 -0.113 0.000 3.274 100 K HA -0.197 4.124 4.320 0.002 0.000 0.300 100 K C -0.083 176.507 176.600 -0.017 0.000 1.230 100 K CA 0.545 56.797 56.287 -0.058 0.000 0.884 100 K CB -1.739 30.729 32.500 -0.054 0.000 1.242 100 K HN 0.286 nan 8.250 nan 0.000 0.467 101 I N 1.513 122.069 120.570 -0.023 0.000 2.428 101 I HA 0.148 4.319 4.170 0.002 0.000 0.289 101 I C -1.859 174.359 176.117 0.169 0.000 1.019 101 I CA -2.380 58.951 61.300 0.052 0.000 1.351 101 I CB 0.625 38.641 38.000 0.026 0.000 1.412 101 I HN -0.215 nan 8.210 nan 0.000 0.513 102 P HA -0.082 nan 4.420 nan 0.000 0.261 102 P C -0.971 176.531 177.300 0.336 0.000 1.173 102 P CA 0.388 63.609 63.100 0.201 0.000 0.760 102 P CB 0.145 31.930 31.700 0.140 0.000 0.783 103 F N 4.805 124.833 119.950 0.129 0.000 2.493 103 F HA 0.463 4.991 4.527 0.002 0.000 0.329 103 F C -1.251 174.584 175.800 0.059 0.000 1.126 103 F CA -1.294 56.790 58.000 0.141 0.000 0.937 103 F CB 0.868 39.977 39.000 0.182 0.000 1.146 103 F HN 0.051 nan 8.300 nan 0.000 0.442 104 L N 6.761 127.829 121.223 -0.259 0.000 2.287 104 L HA 0.352 4.693 4.340 0.002 0.000 0.287 104 L C -0.630 175.763 176.870 -0.795 0.000 1.022 104 L CA -0.753 53.837 54.840 -0.417 0.000 0.814 104 L CB 1.452 43.411 42.059 -0.168 0.000 1.217 104 L HN 0.663 nan 8.230 nan 0.000 0.420 105 C N 6.249 125.045 119.300 -0.839 0.000 2.200 105 C HA 0.484 4.945 4.460 0.002 0.000 0.328 105 C C 0.370 175.205 174.990 -0.258 0.000 1.148 105 C CA -0.616 57.946 59.018 -0.760 0.000 1.624 105 C CB -1.041 26.300 27.740 -0.666 0.000 2.167 105 C HN 0.635 nan 8.230 nan 0.000 0.484 106 L N 4.603 125.758 121.223 -0.113 0.000 2.399 106 L HA 0.595 4.936 4.340 0.002 0.000 0.265 106 L C -0.266 176.728 176.870 0.206 0.000 1.089 106 L CA -0.521 54.336 54.840 0.029 0.000 0.802 106 L CB 1.092 43.160 42.059 0.015 0.000 1.180 106 L HN 0.482 nan 8.230 nan 0.000 0.454 107 F N 0.635 120.576 119.950 -0.015 0.000 2.946 107 F HA 0.413 4.941 4.527 0.001 0.000 0.375 107 F C 0.380 176.188 175.800 0.013 0.000 1.320 107 F CA -0.848 57.153 58.000 0.002 0.000 1.181 107 F CB 0.787 39.785 39.000 -0.004 0.000 2.051 107 F HN 0.361 nan 8.300 nan 0.000 0.622 108 G N 1.608 110.341 108.800 -0.111 0.000 3.324 108 G HA2 0.486 4.447 3.960 0.002 0.000 0.251 108 G HA3 0.486 4.447 3.960 0.002 0.000 0.251 108 G C 0.752 175.528 174.900 -0.206 0.000 1.072 108 G CA 0.452 45.483 45.100 -0.115 0.000 0.787 108 G HN 1.127 nan 8.290 nan 0.000 0.537 109 A N -0.805 121.814 122.820 -0.336 0.000 5.949 109 A HA -0.286 4.035 4.320 0.002 0.000 0.275 109 A C 1.898 179.399 177.584 -0.138 0.000 2.055 109 A CA 0.810 52.684 52.037 -0.272 0.000 0.713 109 A CB -1.558 17.273 19.000 -0.281 0.000 1.146 109 A HN 0.809 nan 8.150 nan 0.000 0.370 110 C N 0.531 119.761 119.300 -0.117 0.000 2.399 110 C HA 0.021 4.482 4.460 0.002 0.000 0.296 110 C C 2.996 177.954 174.990 -0.054 0.000 1.415 110 C CA 1.804 60.776 59.018 -0.076 0.000 1.798 110 C CB -2.045 25.651 27.740 -0.072 0.000 1.802 110 C HN 1.478 nan 8.230 nan 0.000 0.549 111 S N -0.291 115.378 115.700 -0.053 0.000 2.527 111 S HA -0.090 4.381 4.470 0.002 0.000 0.222 111 S C 1.356 176.015 174.600 0.100 0.000 0.985 111 S CA 1.357 59.559 58.200 0.004 0.000 0.921 111 S CB -0.702 62.461 63.200 -0.063 0.000 0.772 111 S HN 0.603 nan 8.310 nan 0.000 0.529 112 T N 3.058 117.641 114.554 0.049 0.000 2.849 112 T HA -0.054 4.297 4.350 0.002 0.000 0.270 112 T C 1.368 176.115 174.700 0.078 0.000 1.066 112 T CA 1.100 63.239 62.100 0.064 0.000 1.130 112 T CB -0.652 68.237 68.868 0.036 0.000 0.864 112 T HN 0.820 nan 8.240 nan 0.000 0.481 116 S N 1.054 116.787 115.700 0.054 0.000 2.383 116 S HA -0.035 4.436 4.470 0.002 0.000 0.227 116 S C 1.965 176.633 174.600 0.114 0.000 1.026 116 S CA 1.128 59.374 58.200 0.075 0.000 0.981 116 S CB -0.395 62.857 63.200 0.088 0.000 0.818 116 S HN 0.361 nan 8.310 nan 0.000 0.472 117 I N 2.083 122.749 120.570 0.161 0.000 2.353 117 I HA -0.042 4.129 4.170 0.002 0.000 0.248 117 I C 3.056 179.258 176.117 0.141 0.000 1.119 117 I CA 0.914 62.322 61.300 0.181 0.000 1.417 117 I CB -0.621 37.555 38.000 0.295 0.000 1.078 117 I HN 0.415 nan 8.210 nan 0.000 0.421 118 A N 1.301 124.207 122.820 0.144 0.000 1.877 118 A HA -0.167 4.154 4.320 0.002 0.000 0.216 118 A C 2.282 180.108 177.584 0.403 0.000 1.186 118 A CA 1.508 53.689 52.037 0.239 0.000 0.620 118 A CB -0.779 18.238 19.000 0.028 0.000 0.822 118 A HN 0.352 nan 8.150 nan 0.000 0.443 119 I N -0.281 120.454 120.570 0.274 0.000 2.252 119 I HA -0.211 3.960 4.170 0.002 0.000 0.245 119 I C 2.671 178.866 176.117 0.129 0.000 1.102 119 I CA 1.366 62.818 61.300 0.253 0.000 1.385 119 I CB -0.331 37.749 38.000 0.133 0.000 1.064 119 I HN 0.221 nan 8.210 nan 0.000 0.414 120 S N 0.391 116.146 115.700 0.092 0.000 2.370 120 S HA -0.184 4.287 4.470 0.002 0.000 0.226 120 S C 2.228 176.813 174.600 -0.025 0.000 1.033 120 S CA 1.766 59.996 58.200 0.050 0.000 1.011 120 S CB -0.239 63.003 63.200 0.070 0.000 0.852 120 S HN 0.387 nan 8.310 nan 0.000 0.457 121 S N 1.661 117.302 115.700 -0.098 0.000 2.356 121 S HA -0.065 4.406 4.470 0.002 0.000 0.223 121 S C 2.310 176.648 174.600 -0.436 0.000 1.032 121 S CA 1.032 58.970 58.200 -0.438 0.000 1.005 121 S CB -0.582 62.133 63.200 -0.809 0.000 0.867 121 S HN 0.622 nan 8.310 nan 0.000 0.449 122 A N 1.349 124.112 122.820 -0.096 0.000 1.933 122 A HA -0.030 4.291 4.320 0.002 0.000 0.218 122 A C 2.121 179.703 177.584 -0.004 0.000 1.175 122 A CA 1.195 53.226 52.037 -0.010 0.000 0.628 122 A CB -0.721 18.138 19.000 -0.235 0.000 0.814 122 A HN 0.457 nan 8.150 nan 0.000 0.444 123 L N -0.806 120.428 121.223 0.019 0.000 2.056 123 L HA -0.140 4.201 4.340 0.002 0.000 0.207 123 L C 2.472 179.429 176.870 0.146 0.000 1.078 123 L CA 1.139 56.061 54.840 0.136 0.000 0.749 123 L CB -0.492 41.618 42.059 0.086 0.000 0.901 123 L HN 0.368 nan 8.230 nan 0.000 0.433 124 I N -0.058 120.528 120.570 0.027 0.000 2.202 124 I HA -0.293 3.878 4.170 0.002 0.000 0.242 124 I C 2.119 178.222 176.117 -0.023 0.000 1.091 124 I CA 1.498 62.797 61.300 -0.003 0.000 1.368 124 I CB -0.281 37.690 38.000 -0.047 0.000 1.058 124 I HN 0.242 nan 8.210 nan 0.000 0.410 125 D N 0.702 121.070 120.400 -0.054 0.000 2.219 125 D HA -0.111 4.530 4.640 0.002 0.000 0.205 125 D C 2.084 178.391 176.300 0.011 0.000 0.970 125 D CA 1.243 55.235 54.000 -0.013 0.000 0.851 125 D CB -0.050 40.780 40.800 0.050 0.000 0.943 125 D HN 0.278 nan 8.370 nan 0.000 0.488 126 G N -1.469 107.356 108.800 0.042 0.000 2.813 126 G HA2 0.241 4.202 3.960 0.002 0.000 0.209 126 G HA3 0.241 4.202 3.960 0.002 0.000 0.209 126 G C 1.133 175.863 174.900 -0.284 0.000 1.150 126 G CA 0.332 45.437 45.100 0.008 0.000 0.785 126 G HN 0.512 nan 8.290 nan 0.000 0.535 127 G N -0.753 107.918 108.800 -0.214 0.000 2.132 127 G HA2 -0.270 3.691 3.960 0.002 0.000 0.228 127 G HA3 -0.270 3.691 3.960 0.002 0.000 0.228 127 G C 0.669 175.319 174.900 -0.416 0.000 1.000 127 G CA 0.317 45.234 45.100 -0.306 0.000 0.693 127 G HN 0.359 nan 8.290 nan 0.000 0.515 128 F N 0.682 120.621 119.950 -0.019 0.000 2.698 128 F HA 0.601 5.129 4.527 0.002 0.000 0.295 128 F C 1.561 177.361 175.800 0.001 0.000 1.124 128 F CA 0.940 58.934 58.000 -0.011 0.000 1.426 128 F CB 0.581 39.570 39.000 -0.018 0.000 1.120 128 F HN 0.524 nan 8.300 nan 0.000 0.583 129 A N -0.226 122.675 122.820 0.136 0.000 2.520 129 A HA 0.429 4.750 4.320 0.002 0.000 0.298 129 A C 0.549 178.162 177.584 0.049 0.000 1.051 129 A CA -0.687 51.406 52.037 0.092 0.000 0.690 129 A CB 1.575 20.638 19.000 0.105 0.000 1.281 129 A HN 0.054 nan 8.150 nan 0.000 0.402 130 K N 0.537 120.960 120.400 0.040 0.000 2.067 130 K HA 0.116 4.437 4.320 0.002 0.000 0.203 130 K C 0.271 176.894 176.600 0.037 0.000 1.048 130 K CA 0.875 57.178 56.287 0.028 0.000 0.954 130 K CB 0.080 32.593 32.500 0.022 0.000 0.737 130 K HN 0.685 nan 8.250 nan 0.000 0.444 131 R N 0.031 120.559 120.500 0.047 0.000 2.621 131 R HA 0.486 4.827 4.340 0.002 0.000 0.292 131 R C -1.411 174.934 176.300 0.075 0.000 0.969 131 R CA -0.649 55.483 56.100 0.053 0.000 0.887 131 R CB 2.166 32.493 30.300 0.045 0.000 1.180 131 R HN 0.136 nan 8.270 nan 0.000 0.450 132 A N 2.646 125.515 122.820 0.083 0.000 2.356 132 A HA 0.694 5.015 4.320 0.002 0.000 0.323 132 A C -1.493 176.177 177.584 0.143 0.000 1.119 132 A CA -0.648 51.459 52.037 0.118 0.000 0.790 132 A CB 1.452 20.514 19.000 0.103 0.000 1.273 132 A HN 0.520 nan 8.150 nan 0.000 0.452 133 L N 1.318 122.676 121.223 0.225 0.000 2.362 133 L HA 0.844 5.185 4.340 0.002 0.000 0.275 133 L C -0.197 176.896 176.870 0.373 0.000 0.998 133 L CA -0.175 54.836 54.840 0.284 0.000 0.820 133 L CB 1.561 43.797 42.059 0.296 0.000 1.270 133 L HN 1.015 nan 8.230 nan 0.000 0.415 134 A N 4.164 127.154 122.820 0.284 0.000 2.356 134 A HA 1.018 5.339 4.320 0.002 0.000 0.310 134 A C -1.002 176.756 177.584 0.290 0.000 1.075 134 A CA 0.093 52.269 52.037 0.233 0.000 0.746 134 A CB 1.457 20.575 19.000 0.197 0.000 1.221 134 A HN 1.372 nan 8.150 nan 0.000 0.443 135 A N 1.258 124.222 122.820 0.241 0.000 2.594 135 A HA 0.955 5.276 4.320 0.002 0.000 0.295 135 A C -0.319 177.378 177.584 0.189 0.000 1.071 135 A CA 0.088 52.296 52.037 0.286 0.000 0.685 135 A CB 1.336 20.573 19.000 0.396 0.000 1.285 135 A HN 2.113 nan 8.150 nan 0.000 0.405 136 T N -1.520 113.142 114.554 0.180 0.000 2.841 136 T HA 0.918 5.269 4.350 0.002 0.000 0.296 136 T C -0.338 174.425 174.700 0.104 0.000 1.166 136 T CA -0.004 62.168 62.100 0.120 0.000 1.007 136 T CB 1.404 70.318 68.868 0.077 0.000 1.253 136 T HN 2.245 nan 8.240 nan 0.000 0.511 137 S N -0.294 115.453 115.700 0.078 0.000 2.588 137 S HA 0.871 5.342 4.470 0.002 0.000 0.269 137 S C -0.993 173.631 174.600 0.039 0.000 1.157 137 S CA -0.448 57.788 58.200 0.060 0.000 0.824 137 S CB 1.387 64.642 63.200 0.091 0.000 1.126 137 S HN 1.973 nan 8.310 nan 0.000 0.464 138 S N 0.613 116.324 115.700 0.019 0.000 2.570 138 S HA 0.725 5.196 4.470 0.002 0.000 0.270 138 S C -1.704 172.909 174.600 0.022 0.000 1.149 138 S CA -0.708 57.502 58.200 0.017 0.000 0.837 138 S CB 1.738 64.926 63.200 -0.019 0.000 1.124 138 S HN 1.095 nan 8.310 nan 0.000 0.465 139 H N 1.557 120.588 119.070 -0.066 0.000 2.934 139 H HA 0.419 4.976 4.556 0.002 0.000 0.340 139 H C 0.445 175.669 175.328 -0.174 0.000 1.008 139 H CA -0.518 55.460 56.048 -0.118 0.000 1.317 139 H CB 1.943 31.637 29.762 -0.115 0.000 1.670 139 H HN 0.892 nan 8.280 nan 0.000 0.516 140 N N 2.964 121.583 118.700 -0.136 0.000 2.205 140 N HA -0.160 4.581 4.740 0.002 0.000 0.186 140 N C 1.412 176.837 175.510 -0.143 0.000 1.015 140 N CA 1.301 54.280 53.050 -0.118 0.000 0.862 140 N CB 0.248 38.626 38.487 -0.183 0.000 0.986 140 N HN 0.643 nan 8.380 nan 0.000 0.429 141 A N -0.104 122.607 122.820 -0.181 0.000 2.067 141 A HA -0.074 4.247 4.320 0.002 0.000 0.219 141 A C 1.823 179.092 177.584 -0.524 0.000 1.158 141 A CA 1.831 53.435 52.037 -0.722 0.000 0.661 141 A CB -0.473 17.243 19.000 -2.140 0.000 0.801 141 A HN 0.568 nan 8.150 nan 0.000 0.452 142 T N -4.625 109.759 114.554 -0.284 0.000 3.182 142 T HA 0.574 4.925 4.350 0.002 0.000 0.277 142 T C 1.356 176.040 174.700 -0.026 0.000 1.013 142 T CA 0.645 62.672 62.100 -0.122 0.000 0.900 142 T CB 0.410 69.238 68.868 -0.067 0.000 1.098 142 T HN 0.380 nan 8.240 nan 0.000 0.543 143 A N 1.732 124.537 122.820 -0.024 0.000 1.933 143 A HA 0.127 4.448 4.320 0.002 0.000 0.218 143 A C 2.494 180.145 177.584 0.111 0.000 1.175 143 A CA 1.864 53.923 52.037 0.036 0.000 0.628 143 A CB -1.347 17.668 19.000 0.025 0.000 0.814 143 A HN 0.735 nan 8.150 nan 0.000 0.444 144 E N -0.645 119.606 120.200 0.085 0.000 2.209 144 E HA -0.205 4.146 4.350 0.002 0.000 0.196 144 E C 2.189 178.891 176.600 0.169 0.000 0.993 144 E CA 2.286 58.777 56.400 0.151 0.000 0.819 144 E CB -1.417 28.313 29.700 0.051 0.000 0.745 144 E HN 0.889 nan 8.360 nan 0.000 0.477 145 R N -0.499 120.056 120.500 0.092 0.000 2.211 145 R HA -0.048 4.293 4.340 0.002 0.000 0.240 145 R C 2.606 178.914 176.300 0.013 0.000 1.144 145 R CA 2.368 58.509 56.100 0.068 0.000 0.992 145 R CB -1.813 28.527 30.300 0.068 0.000 0.869 145 R HN 0.848 nan 8.270 nan 0.000 0.462 146 Q N -1.047 118.739 119.800 -0.024 0.000 2.378 146 Q HA 0.222 4.563 4.340 0.002 0.000 0.205 146 Q C 1.943 177.697 176.000 -0.409 0.000 0.954 146 Q CA 1.381 57.044 55.803 -0.234 0.000 0.901 146 Q CB -0.457 28.062 28.738 -0.364 0.000 0.981 146 Q HN 0.820 nan 8.270 nan 0.000 0.483 147 F N -0.724 119.175 119.950 -0.084 0.000 2.480 147 F HA 0.444 4.972 4.527 0.001 0.000 0.280 147 F C 1.602 177.314 175.800 -0.146 0.000 1.002 147 F CA 0.771 58.710 58.000 -0.101 0.000 1.325 147 F CB 0.612 39.569 39.000 -0.071 0.000 1.134 147 F HN 0.361 nan 8.300 nan 0.000 0.646 148 R N -0.120 120.431 120.500 0.084 0.000 2.778 148 R HA 0.571 4.912 4.340 0.002 0.000 0.277 148 R C -1.110 175.178 176.300 -0.019 0.000 0.977 148 R CA -0.859 55.235 56.100 -0.011 0.000 0.950 148 R CB -0.541 29.791 30.300 0.054 0.000 1.165 148 R HN 0.207 nan 8.270 nan 0.000 0.474 165 V N 3.151 123.079 119.914 0.023 0.000 2.763 165 V HA 0.259 4.380 4.120 0.002 0.000 0.306 165 V C 0.763 176.794 176.094 -0.104 0.000 1.059 165 V CA 0.509 62.802 62.300 -0.011 0.000 1.138 165 V CB 1.262 33.022 31.823 -0.106 0.000 0.940 165 V HN 0.991 nan 8.190 nan 0.000 0.489 166 T N 4.469 118.926 114.554 -0.161 0.000 2.801 166 T HA 0.691 5.042 4.350 0.002 0.000 0.306 166 T C 0.267 174.827 174.700 -0.233 0.000 1.020 166 T CA 0.360 62.281 62.100 -0.298 0.000 0.948 166 T CB 0.793 69.376 68.868 -0.476 0.000 0.962 166 T HN 1.222 nan 8.240 nan 0.000 0.465 167 G N 1.449 110.146 108.800 -0.171 0.000 2.315 167 G HA2 0.504 4.465 3.960 0.002 0.000 0.294 167 G HA3 0.504 4.465 3.960 0.002 0.000 0.294 167 G C -1.543 173.320 174.900 -0.062 0.000 1.300 167 G CA -0.552 44.467 45.100 -0.135 0.000 0.843 167 G HN 0.672 nan 8.290 nan 0.000 0.527 168 S N -1.582 114.102 115.700 -0.027 0.000 2.533 168 S HA 0.822 5.293 4.470 0.002 0.000 0.271 168 S C -0.266 174.384 174.600 0.083 0.000 1.143 168 S CA 0.455 58.679 58.200 0.039 0.000 0.891 168 S CB 1.508 64.762 63.200 0.090 0.000 1.105 168 S HN 2.121 nan 8.310 nan 0.000 0.468 169 G N 1.297 110.175 108.800 0.129 0.000 2.542 169 G HA2 0.820 4.781 3.960 0.002 0.000 0.311 169 G HA3 0.820 4.781 3.960 0.002 0.000 0.311 169 G C -0.953 174.238 174.900 0.484 0.000 1.298 169 G CA -0.288 44.998 45.100 0.310 0.000 0.973 169 G HN 1.131 nan 8.290 nan 0.000 0.487 170 A N 0.437 123.541 122.820 0.472 0.000 2.498 170 A HA 0.911 5.232 4.320 0.002 0.000 0.298 170 A C -0.545 177.074 177.584 0.059 0.000 1.075 170 A CA -0.519 51.709 52.037 0.318 0.000 0.714 170 A CB 1.936 21.081 19.000 0.242 0.000 1.299 170 A HN 2.092 nan 8.150 nan 0.000 0.407 171 V N -1.108 118.802 119.914 -0.007 0.000 3.007 171 V HA 0.873 4.994 4.120 0.002 0.000 0.311 171 V C -0.831 175.276 176.094 0.023 0.000 1.120 171 V CA -0.829 61.395 62.300 -0.127 0.000 0.980 171 V CB 1.421 33.070 31.823 -0.289 0.000 1.033 171 V HN 0.764 nan 8.190 nan 0.000 0.429 172 V N 4.537 124.458 119.914 0.013 0.000 2.384 172 V HA 0.573 4.694 4.120 0.002 0.000 0.287 172 V C -0.221 175.896 176.094 0.038 0.000 1.020 172 V CA -0.328 61.998 62.300 0.043 0.000 0.850 172 V CB 1.295 33.138 31.823 0.033 0.000 0.987 172 V HN 0.791 nan 8.190 nan 0.000 0.436 173 L N 4.737 125.993 121.223 0.055 0.000 2.354 173 L HA 0.937 5.279 4.340 0.002 0.000 0.269 173 L C 0.009 176.912 176.870 0.055 0.000 1.005 173 L CA -0.229 54.642 54.840 0.053 0.000 0.819 173 L CB 2.176 44.259 42.059 0.039 0.000 1.311 173 L HN 0.831 nan 8.230 nan 0.000 0.423 174 S N 0.522 116.268 115.700 0.077 0.000 2.683 174 S HA 0.241 4.712 4.470 0.002 0.000 0.269 174 S C -0.388 174.298 174.600 0.144 0.000 1.165 174 S CA -0.812 57.434 58.200 0.077 0.000 0.840 174 S CB 1.712 64.948 63.200 0.059 0.000 1.169 174 S HN 0.636 nan 8.310 nan 0.000 0.490 175 Q N 0.107 119.983 119.800 0.127 0.000 2.360 175 Q HA 0.141 4.482 4.340 0.002 0.000 0.202 175 Q C 0.475 176.609 176.000 0.224 0.000 0.915 175 Q CA 0.069 55.992 55.803 0.200 0.000 0.943 175 Q CB 0.159 28.959 28.738 0.103 0.000 1.064 175 Q HN 0.681 nan 8.270 nan 0.000 0.511 176 Q N 2.198 122.053 119.800 0.092 0.000 2.313 176 Q HA 0.143 4.484 4.340 0.002 0.000 0.266 176 Q C -2.379 173.413 176.000 -0.346 0.000 0.989 176 Q CA -2.044 53.720 55.803 -0.065 0.000 0.890 176 Q CB 0.716 29.417 28.738 -0.061 0.000 1.200 176 Q HN -0.150 nan 8.270 nan 0.000 0.396 177 P HA 0.016 nan 4.420 nan 0.000 0.261 177 P C -0.641 176.113 177.300 -0.911 0.000 1.173 177 P CA 0.417 62.723 63.100 -1.324 0.000 0.760 177 P CB 0.754 32.058 31.700 -0.659 0.000 0.783 178 G N 1.404 109.575 108.800 -1.049 0.000 3.086 178 G HA2 0.486 4.447 3.960 0.002 0.000 0.282 178 G HA3 0.486 4.447 3.960 0.002 0.000 0.282 178 G C 0.838 175.680 174.900 -0.096 0.000 1.343 178 G CA -0.258 44.655 45.100 -0.312 0.000 0.895 178 G HN 0.431 nan 8.290 nan 0.000 0.557 179 G N -1.193 107.591 108.800 -0.027 0.000 2.511 179 G HA2 0.269 4.230 3.960 0.002 0.000 0.217 179 G HA3 0.269 4.230 3.960 0.002 0.000 0.217 179 G C 0.383 175.309 174.900 0.043 0.000 1.133 179 G CA 0.472 45.574 45.100 0.003 0.000 0.792 179 G HN 0.414 nan 8.290 nan 0.000 0.539 180 I N -0.159 120.445 120.570 0.056 0.000 2.545 180 I HA 0.364 4.535 4.170 0.002 0.000 0.292 180 I C -0.476 175.708 176.117 0.111 0.000 1.040 180 I CA -0.729 60.577 61.300 0.009 0.000 1.068 180 I CB 2.692 40.512 38.000 -0.300 0.000 1.251 180 I HN -0.228 nan 8.210 nan 0.000 0.424 181 K N 5.617 126.039 120.400 0.037 0.000 2.156 181 K HA 0.681 5.002 4.320 0.002 0.000 0.254 181 K C -1.066 175.492 176.600 -0.069 0.000 0.950 181 K CA -0.730 55.463 56.287 -0.157 0.000 0.849 181 K CB 2.135 34.523 32.500 -0.187 0.000 1.100 181 K HN 0.452 nan 8.250 nan 0.000 0.434 182 I N 2.099 122.584 120.570 -0.142 0.000 2.362 182 I HA 0.097 4.268 4.170 0.002 0.000 0.289 182 I C 1.130 177.270 176.117 0.037 0.000 0.994 182 I CA -0.200 61.045 61.300 -0.093 0.000 1.158 182 I CB 1.823 39.741 38.000 -0.136 0.000 1.315 182 I HN 0.797 nan 8.210 nan 0.000 0.451 183 T N 0.011 114.620 114.554 0.093 0.000 2.990 183 T HA 0.224 4.575 4.350 0.002 0.000 0.249 183 T C 0.497 175.280 174.700 0.139 0.000 1.039 183 T CA 0.147 62.331 62.100 0.139 0.000 1.036 183 T CB 0.244 69.140 68.868 0.047 0.000 0.994 183 T HN 0.592 nan 8.240 nan 0.000 0.489 184 S N -0.156 115.618 115.700 0.125 0.000 2.587 184 S HA 0.800 5.271 4.470 0.002 0.000 0.269 184 S C -1.615 173.026 174.600 0.068 0.000 1.154 184 S CA -0.620 57.525 58.200 -0.092 0.000 0.824 184 S CB 1.440 64.633 63.200 -0.011 0.000 1.118 184 S HN 1.031 nan 8.310 nan 0.000 0.462 185 A N 0.666 123.469 122.820 -0.027 0.000 2.515 185 A HA 0.853 5.174 4.320 0.002 0.000 0.298 185 A C -0.690 176.811 177.584 -0.139 0.000 1.059 185 A CA -0.734 51.308 52.037 0.008 0.000 0.698 185 A CB 1.806 20.909 19.000 0.171 0.000 1.289 185 A HN 0.882 nan 8.150 nan 0.000 0.404 186 T N 1.435 115.909 114.554 -0.133 0.000 2.812 186 T HA 0.520 4.871 4.350 0.002 0.000 0.282 186 T C -0.554 174.012 174.700 -0.223 0.000 0.990 186 T CA -0.291 61.710 62.100 -0.165 0.000 0.960 186 T CB 1.263 70.153 68.868 0.035 0.000 0.948 186 T HN 0.534 nan 8.240 nan 0.000 0.438 187 V N 3.227 122.927 119.914 -0.356 0.000 2.465 187 V HA 0.610 4.731 4.120 0.002 0.000 0.279 187 V C 1.054 177.151 176.094 0.005 0.000 1.045 187 V CA -0.540 61.641 62.300 -0.199 0.000 0.938 187 V CB 1.373 32.931 31.823 -0.441 0.000 0.986 187 V HN 1.010 nan 8.190 nan 0.000 0.467 188 G N 4.505 113.416 108.800 0.184 0.000 2.537 188 G HA2 0.569 4.530 3.960 0.002 0.000 0.273 188 G HA3 0.569 4.530 3.960 0.002 0.000 0.273 188 G C -0.213 174.674 174.900 -0.021 0.000 1.189 188 G CA -0.741 44.336 45.100 -0.039 0.000 0.881 188 G HN 0.854 nan 8.290 nan 0.000 0.535 189 R N -0.803 119.667 120.500 -0.049 0.000 2.758 189 R HA 0.629 4.970 4.340 0.002 0.000 0.265 189 R C -0.959 175.306 176.300 -0.059 0.000 1.016 189 R CA -0.837 55.245 56.100 -0.031 0.000 1.040 189 R CB 1.355 31.643 30.300 -0.020 0.000 1.152 189 R HN 0.219 nan 8.270 nan 0.000 0.503 190 V N 2.798 122.686 119.914 -0.043 0.000 2.572 190 V HA 0.147 4.268 4.120 0.002 0.000 0.291 190 V C 0.299 176.363 176.094 -0.049 0.000 1.039 190 V CA -0.012 62.255 62.300 -0.054 0.000 1.055 190 V CB 0.695 32.496 31.823 -0.037 0.000 0.969 190 V HN 0.538 nan 8.190 nan 0.000 0.482 191 I N 4.328 124.862 120.570 -0.059 0.000 2.436 191 I HA 0.488 4.659 4.170 0.002 0.000 0.289 191 I C -0.643 175.447 176.117 -0.046 0.000 1.010 191 I CA -0.327 60.944 61.300 -0.050 0.000 1.098 191 I CB 1.807 39.773 38.000 -0.056 0.000 1.266 191 I HN 0.601 nan 8.210 nan 0.000 0.434 192 D N 7.041 127.420 120.400 -0.035 0.000 2.479 192 D HA 0.298 4.939 4.640 0.002 0.000 0.246 192 D C -0.180 176.105 176.300 -0.025 0.000 1.336 192 D CA -0.309 53.672 54.000 -0.031 0.000 0.967 192 D CB 1.332 42.116 40.800 -0.028 0.000 1.275 192 D HN 0.398 nan 8.370 nan 0.000 0.577 193 L N 2.859 124.067 121.223 -0.025 0.000 2.688 193 L HA 0.325 4.666 4.340 0.002 0.000 0.234 193 L C 1.262 178.122 176.870 -0.017 0.000 1.192 193 L CA 0.069 54.896 54.840 -0.021 0.000 0.984 193 L CB -0.112 41.933 42.059 -0.022 0.000 1.232 193 L HN 0.747 nan 8.230 nan 0.000 0.465 194 G N 1.374 110.164 108.800 -0.016 0.000 2.289 194 G HA2 -0.235 3.726 3.960 0.002 0.000 0.280 194 G HA3 -0.235 3.726 3.960 0.002 0.000 0.280 194 G C -0.048 174.845 174.900 -0.011 0.000 1.089 194 G CA -0.396 44.697 45.100 -0.013 0.000 0.939 194 G HN 0.209 nan 8.290 nan 0.000 0.499 195 I N 2.310 122.873 120.570 -0.012 0.000 2.310 195 I HA 0.188 4.359 4.170 0.002 0.000 0.287 195 I C 1.850 177.964 176.117 -0.004 0.000 1.073 195 I CA 0.485 61.781 61.300 -0.008 0.000 1.216 195 I CB -0.102 37.892 38.000 -0.009 0.000 1.415 195 I HN 0.333 nan 8.210 nan 0.000 0.480 196 T N 0.811 115.364 114.554 -0.002 0.000 2.896 196 T HA -0.067 4.284 4.350 0.002 0.000 0.263 196 T C 0.804 175.510 174.700 0.010 0.000 1.050 196 T CA 0.140 62.241 62.100 0.002 0.000 1.140 196 T CB -0.101 68.768 68.868 0.001 0.000 0.877 196 T HN 0.395 nan 8.240 nan 0.000 0.457 197 D N 2.693 123.098 120.400 0.008 0.000 2.389 197 D HA 0.091 4.732 4.640 0.002 0.000 0.263 197 D C 1.327 177.642 176.300 0.025 0.000 1.255 197 D CA 0.161 54.168 54.000 0.012 0.000 0.914 197 D CB 0.795 41.597 40.800 0.003 0.000 1.116 197 D HN 0.389 nan 8.370 nan 0.000 0.502 198 S N 1.938 117.666 115.700 0.046 0.000 2.547 198 S HA -0.182 4.289 4.470 0.002 0.000 0.235 198 S C 1.868 176.509 174.600 0.069 0.000 0.980 198 S CA 1.137 59.397 58.200 0.099 0.000 0.941 198 S CB -0.353 62.956 63.200 0.182 0.000 0.763 198 S HN 0.597 nan 8.310 nan 0.000 0.532 199 Q N 0.969 120.777 119.800 0.013 0.000 2.269 199 Q HA 0.170 4.511 4.340 0.002 0.000 0.201 199 Q C 0.994 176.991 176.000 -0.005 0.000 0.946 199 Q CA 1.169 56.961 55.803 -0.018 0.000 0.877 199 Q CB -0.541 28.177 28.738 -0.034 0.000 0.963 199 Q HN 0.678 nan 8.270 nan 0.000 0.472 203 S N 1.001 116.694 115.700 -0.012 0.000 2.489 203 S HA 0.519 4.990 4.470 0.002 0.000 0.228 203 S C 1.420 176.008 174.600 -0.021 0.000 0.995 203 S CA 0.711 58.900 58.200 -0.018 0.000 0.934 203 S CB 0.203 63.394 63.200 -0.015 0.000 0.771 203 S HN 0.917 nan 8.310 nan 0.000 0.522 207 P HA 0.010 nan 4.420 nan 0.000 0.218 207 P C 1.649 178.912 177.300 -0.061 0.000 1.149 207 P CA 2.233 65.301 63.100 -0.053 0.000 0.817 207 P CB -0.050 31.623 31.700 -0.045 0.000 0.785 208 A N 0.231 123.009 122.820 -0.070 0.000 1.873 208 A HA -0.040 4.281 4.320 0.002 0.000 0.215 208 A C 2.342 179.870 177.584 -0.093 0.000 1.186 208 A CA 1.949 53.934 52.037 -0.087 0.000 0.616 208 A CB -1.559 17.379 19.000 -0.103 0.000 0.823 208 A HN 0.188 nan 8.150 nan 0.000 0.442 209 A N -0.177 122.592 122.820 -0.086 0.000 1.933 209 A HA 0.194 4.515 4.320 0.002 0.000 0.218 209 A C 2.466 180.002 177.584 -0.080 0.000 1.175 209 A CA 1.963 53.950 52.037 -0.083 0.000 0.628 209 A CB -0.906 18.052 19.000 -0.069 0.000 0.814 209 A HN 0.992 nan 8.150 nan 0.000 0.444 210 A N -0.039 122.736 122.820 -0.076 0.000 1.898 210 A HA -0.180 4.141 4.320 0.002 0.000 0.216 210 A C 1.840 179.390 177.584 -0.058 0.000 1.181 210 A CA 2.097 54.092 52.037 -0.071 0.000 0.620 210 A CB -0.710 18.250 19.000 -0.066 0.000 0.819 210 A HN 0.548 nan 8.150 nan 0.000 0.442 211 D N -1.211 119.156 120.400 -0.056 0.000 2.097 211 D HA -0.112 4.529 4.640 0.002 0.000 0.195 211 D C 1.954 178.227 176.300 -0.045 0.000 0.989 211 D CA 1.968 55.939 54.000 -0.047 0.000 0.827 211 D CB -0.084 40.686 40.800 -0.050 0.000 0.966 211 D HN 0.347 nan 8.370 nan 0.000 0.456 212 T N -0.131 114.388 114.554 -0.059 0.000 2.777 212 T HA -0.078 4.273 4.350 0.002 0.000 0.266 212 T C 2.054 176.736 174.700 -0.030 0.000 1.040 212 T CA 0.899 62.967 62.100 -0.053 0.000 1.141 212 T CB -0.247 68.570 68.868 -0.084 0.000 0.868 212 T HN 0.179 nan 8.240 nan 0.000 0.444 213 I N 0.942 121.482 120.570 -0.051 0.000 2.179 213 I HA -0.201 3.970 4.170 0.002 0.000 0.242 213 I C 2.625 178.744 176.117 0.004 0.000 1.088 213 I CA 1.381 62.654 61.300 -0.046 0.000 1.357 213 I CB -0.320 37.634 38.000 -0.077 0.000 1.051 213 I HN 0.208 nan 8.210 nan 0.000 0.409 214 K N 0.673 121.066 120.400 -0.012 0.000 2.032 214 K HA -0.301 4.020 4.320 0.002 0.000 0.209 214 K C 2.258 178.862 176.600 0.006 0.000 1.048 214 K CA 1.866 58.151 56.287 -0.005 0.000 0.927 214 K CB -0.099 32.390 32.500 -0.018 0.000 0.712 214 K HN 0.082 nan 8.250 nan 0.000 0.441 215 Q N 0.038 119.841 119.800 0.005 0.000 2.119 215 Q HA -0.196 4.145 4.340 0.002 0.000 0.201 215 Q C 1.888 177.893 176.000 0.009 0.000 0.972 215 Q CA 2.083 57.885 55.803 -0.001 0.000 0.847 215 Q CB -0.340 28.391 28.738 -0.010 0.000 0.903 215 Q HN 0.587 nan 8.270 nan 0.000 0.433 216 H N -0.632 118.403 119.070 -0.057 0.000 2.319 216 H HA -0.081 4.476 4.556 0.002 0.000 0.299 216 H C 1.592 176.908 175.328 -0.019 0.000 1.092 216 H CA 2.078 58.094 56.048 -0.054 0.000 1.302 216 H CB -0.145 29.569 29.762 -0.081 0.000 1.373 216 H HN 0.293 nan 8.280 nan 0.000 0.497 217 L N -0.060 121.163 121.223 0.001 0.000 2.056 217 L HA -0.100 4.241 4.340 0.002 0.000 0.207 217 L C 2.678 179.521 176.870 -0.045 0.000 1.078 217 L CA 1.657 56.492 54.840 -0.008 0.000 0.749 217 L CB -0.463 41.634 42.059 0.064 0.000 0.901 217 L HN 0.457 nan 8.230 nan 0.000 0.433 218 E N 0.386 120.566 120.200 -0.035 0.000 2.051 218 E HA -0.248 4.103 4.350 0.002 0.000 0.192 218 E C 1.618 178.185 176.600 -0.056 0.000 0.991 218 E CA 1.481 57.861 56.400 -0.033 0.000 0.799 218 E CB 0.128 29.814 29.700 -0.022 0.000 0.748 218 E HN 0.393 nan 8.360 nan 0.000 0.449 219 D N 0.282 120.633 120.400 -0.082 0.000 2.182 219 D HA -0.137 4.504 4.640 0.002 0.000 0.201 219 D C 1.727 177.960 176.300 -0.111 0.000 0.986 219 D CA 0.917 54.862 54.000 -0.090 0.000 0.847 219 D CB 0.023 40.761 40.800 -0.103 0.000 0.942 219 D HN 0.279 nan 8.370 nan 0.000 0.467 220 L N -0.979 120.147 121.223 -0.161 0.000 2.607 220 L HA 0.236 4.577 4.340 0.002 0.000 0.228 220 L C 1.113 177.939 176.870 -0.074 0.000 1.123 220 L CA 0.143 54.900 54.840 -0.138 0.000 0.890 220 L CB 0.224 42.153 42.059 -0.216 0.000 1.103 220 L HN 0.053 nan 8.230 nan 0.000 0.468 221 G N 1.505 110.272 108.800 -0.055 0.000 2.246 221 G HA2 -0.272 3.689 3.960 0.002 0.000 0.273 221 G HA3 -0.272 3.689 3.960 0.002 0.000 0.273 221 G C 0.154 175.050 174.900 -0.007 0.000 1.055 221 G CA 0.163 45.248 45.100 -0.026 0.000 0.851 221 G HN 0.387 nan 8.290 nan 0.000 0.500 222 R N -0.945 119.564 120.500 0.014 0.000 2.939 222 R HA 0.847 5.188 4.340 0.002 0.000 0.254 222 R C 0.420 176.783 176.300 0.104 0.000 1.123 222 R CA -0.151 55.990 56.100 0.068 0.000 1.020 222 R CB 1.502 31.889 30.300 0.145 0.000 1.206 222 R HN 0.415 nan 8.270 nan 0.000 0.491 223 T N -3.191 111.446 114.554 0.138 0.000 2.864 223 T HA 0.350 4.701 4.350 0.002 0.000 0.289 223 T C -2.339 172.497 174.700 0.227 0.000 1.082 223 T CA -1.902 60.278 62.100 0.135 0.000 1.009 223 T CB 2.047 70.963 68.868 0.080 0.000 1.234 223 T HN 0.155 nan 8.240 nan 0.000 0.526 224 P HA -0.011 nan 4.420 nan 0.000 0.219 224 P C 0.649 178.082 177.300 0.221 0.000 1.146 224 P CA 0.964 64.193 63.100 0.216 0.000 0.808 224 P CB -0.144 31.624 31.700 0.113 0.000 0.779 225 D N -0.839 119.642 120.400 0.136 0.000 2.265 225 D HA -0.144 4.497 4.640 0.002 0.000 0.208 225 D C 1.224 177.562 176.300 0.063 0.000 0.977 225 D CA 1.019 55.071 54.000 0.086 0.000 0.871 225 D CB -0.643 40.189 40.800 0.052 0.000 0.925 225 D HN 0.244 nan 8.370 nan 0.000 0.485 226 D N -1.044 119.396 120.400 0.067 0.000 2.349 226 D HA -0.046 4.595 4.640 0.002 0.000 0.224 226 D C -0.171 175.915 176.300 -0.357 0.000 1.029 226 D CA 0.406 54.327 54.000 -0.131 0.000 0.879 226 D CB 0.297 40.986 40.800 -0.186 0.000 0.906 226 D HN 0.291 nan 8.370 nan 0.000 0.528 227 Y N 0.200 120.532 120.300 0.054 0.000 2.446 227 Y HA 0.184 4.735 4.550 0.002 0.000 0.345 227 Y C 1.111 177.041 175.900 0.050 0.000 0.984 227 Y CA -1.006 57.130 58.100 0.061 0.000 1.058 227 Y CB 1.639 40.143 38.460 0.072 0.000 1.220 227 Y HN -0.314 nan 8.280 nan 0.000 0.455 228 D N 1.312 121.818 120.400 0.177 0.000 2.289 228 D HA 0.049 4.690 4.640 0.002 0.000 0.207 228 D C -0.449 175.921 176.300 0.115 0.000 0.966 228 D CA 1.129 55.197 54.000 0.114 0.000 0.868 228 D CB 0.643 41.490 40.800 0.079 0.000 0.943 228 D HN 0.283 nan 8.370 nan 0.000 0.514 229 L N 0.067 121.383 121.223 0.155 0.000 2.592 229 L HA 0.356 4.697 4.340 0.002 0.000 0.258 229 L C -2.029 174.899 176.870 0.096 0.000 0.926 229 L CA -0.438 54.461 54.840 0.098 0.000 0.885 229 L CB 1.973 44.062 42.059 0.050 0.000 1.380 229 L HN -0.247 nan 8.230 nan 0.000 0.415 230 I N 5.480 126.080 120.570 0.051 0.000 2.390 230 I HA 0.373 4.544 4.170 0.002 0.000 0.283 230 I C -1.078 175.048 176.117 0.015 0.000 1.016 230 I CA -0.626 60.683 61.300 0.014 0.000 1.151 230 I CB 1.598 39.608 38.000 0.016 0.000 1.293 230 I HN 0.455 nan 8.210 nan 0.000 0.458 231 L N 7.800 129.018 121.223 -0.009 0.000 2.282 231 L HA 0.542 4.883 4.340 0.002 0.000 0.288 231 L C 0.395 177.254 176.870 -0.018 0.000 1.033 231 L CA 0.236 55.042 54.840 -0.055 0.000 0.807 231 L CB 1.508 43.541 42.059 -0.044 0.000 1.209 231 L HN 0.642 nan 8.230 nan 0.000 0.423 232 T N 0.643 115.186 114.554 -0.019 0.000 2.950 232 T HA 0.746 5.097 4.350 0.002 0.000 0.288 232 T C 0.415 175.100 174.700 -0.026 0.000 1.035 232 T CA -0.168 61.948 62.100 0.027 0.000 1.028 232 T CB 1.740 70.689 68.868 0.133 0.000 1.109 232 T HN 0.663 nan 8.240 nan 0.000 0.514 233 G N -0.817 107.964 108.800 -0.031 0.000 3.979 233 G HA2 0.329 4.290 3.960 0.002 0.000 0.287 233 G HA3 0.329 4.290 3.960 0.002 0.000 0.287 233 G C 0.053 174.921 174.900 -0.053 0.000 1.011 233 G CA -0.476 44.589 45.100 -0.059 0.000 0.818 233 G HN 0.757 nan 8.290 nan 0.000 0.470 234 D N -0.029 120.352 120.400 -0.031 0.000 2.480 234 D HA 0.075 4.716 4.640 0.002 0.000 0.276 234 D C 1.826 178.120 176.300 -0.010 0.000 1.294 234 D CA -0.147 53.836 54.000 -0.027 0.000 0.829 234 D CB 0.658 41.436 40.800 -0.037 0.000 1.242 234 D HN 0.231 nan 8.370 nan 0.000 0.513 235 L N 0.401 121.626 121.223 0.004 0.000 2.249 235 L HA 0.033 4.374 4.340 0.002 0.000 0.207 235 L C 0.960 177.842 176.870 0.021 0.000 1.090 235 L CA 0.447 55.297 54.840 0.015 0.000 0.802 235 L CB -0.298 41.783 42.059 0.035 0.000 0.947 235 L HN -0.121 nan 8.230 nan 0.000 0.453 236 S N -0.433 115.280 115.700 0.021 0.000 3.118 236 S HA -0.278 4.193 4.470 0.002 0.000 0.631 236 S C 1.305 175.922 174.600 0.029 0.000 2.944 236 S CA 0.701 58.913 58.200 0.021 0.000 3.398 236 S CB -1.342 61.869 63.200 0.019 0.000 0.312 236 S HN 0.526 nan 8.310 nan 0.000 1.625 237 G N 0.060 108.874 108.800 0.024 0.000 2.476 237 G HA2 -0.127 3.834 3.960 0.002 0.000 0.218 237 G HA3 -0.127 3.834 3.960 0.002 0.000 0.218 237 G C 1.333 176.244 174.900 0.019 0.000 1.164 237 G CA 1.610 46.724 45.100 0.022 0.000 0.768 237 G HN 0.655 nan 8.290 nan 0.000 0.560 238 V N 1.252 121.173 119.914 0.012 0.000 2.323 238 V HA 0.035 4.156 4.120 0.002 0.000 0.244 238 V C 3.125 179.221 176.094 0.004 0.000 1.041 238 V CA 1.889 64.192 62.300 0.005 0.000 1.025 238 V CB -1.028 30.795 31.823 -0.000 0.000 0.656 238 V HN 0.438 nan 8.190 nan 0.000 0.451 239 G N -0.529 108.275 108.800 0.006 0.000 2.408 239 G HA2 -0.209 3.752 3.960 0.002 0.000 0.217 239 G HA3 -0.209 3.752 3.960 0.002 0.000 0.217 239 G C 1.829 176.728 174.900 -0.002 0.000 1.150 239 G CA 1.125 46.224 45.100 -0.001 0.000 0.776 239 G HN 0.480 nan 8.290 nan 0.000 0.542 240 S N 1.775 117.495 115.700 0.034 0.000 2.359 240 S HA -0.102 4.369 4.470 0.002 0.000 0.223 240 S C 0.239 174.829 174.600 -0.016 0.000 1.039 240 S CA 1.775 60.014 58.200 0.064 0.000 1.042 240 S CB -0.910 62.401 63.200 0.186 0.000 0.915 240 S HN 0.321 nan 8.310 nan 0.000 0.439 241 P HA -0.054 nan 4.420 nan 0.000 0.215 241 P C 1.287 178.562 177.300 -0.042 0.000 1.153 241 P CA 0.999 64.089 63.100 -0.015 0.000 0.853 241 P CB -0.172 31.527 31.700 -0.003 0.000 0.788 242 I N -1.486 119.060 120.570 -0.040 0.000 2.226 242 I HA -0.222 3.949 4.170 0.002 0.000 0.245 242 I C 2.282 178.355 176.117 -0.073 0.000 1.100 242 I CA 1.002 62.274 61.300 -0.047 0.000 1.374 242 I CB -0.746 37.232 38.000 -0.037 0.000 1.057 242 I HN -0.050 nan 8.210 nan 0.000 0.413 243 L N 1.355 122.515 121.223 -0.106 0.000 2.012 243 L HA -0.226 4.115 4.340 0.002 0.000 0.210 243 L C 2.443 179.210 176.870 -0.172 0.000 1.073 243 L CA 1.955 56.701 54.840 -0.156 0.000 0.748 243 L CB -0.672 41.242 42.059 -0.243 0.000 0.891 243 L HN 0.077 nan 8.230 nan 0.000 0.431 244 K N -0.495 119.790 120.400 -0.192 0.000 2.063 244 K HA -0.183 4.138 4.320 0.002 0.000 0.208 244 K C 1.839 178.390 176.600 -0.082 0.000 1.048 244 K CA 1.656 57.857 56.287 -0.143 0.000 0.928 244 K CB -0.406 32.032 32.500 -0.104 0.000 0.713 244 K HN 0.417 nan 8.250 nan 0.000 0.442 245 D N 1.067 121.428 120.400 -0.065 0.000 2.117 245 D HA -0.121 4.520 4.640 0.002 0.000 0.197 245 D C 2.010 178.283 176.300 -0.045 0.000 0.987 245 D CA 0.970 54.944 54.000 -0.045 0.000 0.829 245 D CB -0.212 40.567 40.800 -0.035 0.000 0.961 245 D HN 0.117 nan 8.370 nan 0.000 0.460 246 L N 0.340 121.531 121.223 -0.054 0.000 2.046 246 L HA -0.154 4.187 4.340 0.002 0.000 0.208 246 L C 2.580 179.422 176.870 -0.048 0.000 1.077 246 L CA 0.706 55.517 54.840 -0.049 0.000 0.747 246 L CB -0.365 41.662 42.059 -0.055 0.000 0.896 246 L HN 0.050 nan 8.230 nan 0.000 0.432 247 L N -0.490 120.697 121.223 -0.060 0.000 2.093 247 L HA -0.221 4.120 4.340 0.002 0.000 0.208 247 L C 2.658 179.507 176.870 -0.035 0.000 1.085 247 L CA 1.199 56.009 54.840 -0.051 0.000 0.755 247 L CB -0.464 41.555 42.059 -0.066 0.000 0.904 247 L HN 0.224 nan 8.230 nan 0.000 0.435 248 K N 0.405 120.784 120.400 -0.034 0.000 2.032 248 K HA -0.218 4.103 4.320 0.002 0.000 0.209 248 K C 1.951 178.540 176.600 -0.018 0.000 1.048 248 K CA 1.609 57.882 56.287 -0.022 0.000 0.927 248 K CB -0.007 32.480 32.500 -0.022 0.000 0.712 248 K HN 0.325 nan 8.250 nan 0.000 0.441 249 E N 0.116 120.303 120.200 -0.021 0.000 2.267 249 E HA -0.164 4.187 4.350 0.002 0.000 0.197 249 E C 1.052 177.642 176.600 -0.016 0.000 0.998 249 E CA 0.728 57.117 56.400 -0.018 0.000 0.830 249 E CB 0.144 29.832 29.700 -0.020 0.000 0.751 249 E HN 0.272 nan 8.360 nan 0.000 0.491 250 E N -0.441 119.749 120.200 -0.018 0.000 2.437 250 E HA 0.055 4.406 4.350 0.002 0.000 0.189 250 E C 0.921 177.514 176.600 -0.010 0.000 1.054 250 E CA 0.375 56.766 56.400 -0.015 0.000 0.874 250 E CB 0.745 30.434 29.700 -0.018 0.000 1.011 250 E HN 0.347 nan 8.360 nan 0.000 0.474 251 G N 1.830 110.625 108.800 -0.009 0.000 2.160 251 G HA2 -0.288 3.673 3.960 0.002 0.000 0.251 251 G HA3 -0.288 3.673 3.960 0.002 0.000 0.251 251 G C 0.241 175.140 174.900 -0.001 0.000 1.008 251 G CA 0.148 45.246 45.100 -0.004 0.000 0.724 251 G HN 0.296 nan 8.290 nan 0.000 0.514 252 I N 0.945 121.512 120.570 -0.005 0.000 2.354 252 I HA 0.277 4.448 4.170 0.002 0.000 0.286 252 I C -0.252 175.863 176.117 -0.004 0.000 1.007 252 I CA -0.680 60.619 61.300 -0.001 0.000 1.167 252 I CB 1.317 39.312 38.000 -0.007 0.000 1.320 252 I HN -0.017 nan 8.210 nan 0.000 0.458 253 N N 5.879 124.584 118.700 0.008 0.000 2.501 253 N HA 0.143 4.884 4.740 0.002 0.000 0.245 253 N C 0.881 176.404 175.510 0.021 0.000 0.974 253 N CA -0.106 52.950 53.050 0.009 0.000 0.941 253 N CB 2.274 40.770 38.487 0.013 0.000 1.122 253 N HN 0.524 nan 8.380 nan 0.000 0.507 254 V N 0.978 120.901 119.914 0.015 0.000 3.129 254 V HA 0.201 4.322 4.120 0.002 0.000 0.259 254 V C 1.462 177.588 176.094 0.054 0.000 1.116 254 V CA 0.948 63.271 62.300 0.038 0.000 1.127 254 V CB -1.040 30.803 31.823 0.033 0.000 0.742 254 V HN 0.728 nan 8.190 nan 0.000 0.474 255 G N 1.965 110.789 108.800 0.039 0.000 2.629 255 G HA2 -0.443 3.518 3.960 0.002 0.000 0.313 255 G HA3 -0.443 3.518 3.960 0.002 0.000 0.313 255 G C 0.929 175.862 174.900 0.054 0.000 1.217 255 G CA 1.921 47.046 45.100 0.041 0.000 0.994 255 G HN 1.464 nan 8.290 nan 0.000 0.549 256 T N -2.052 112.535 114.554 0.054 0.000 3.145 256 T HA 0.486 4.837 4.350 0.002 0.000 0.255 256 T C 1.610 176.347 174.700 0.062 0.000 1.039 256 T CA 1.190 63.323 62.100 0.055 0.000 0.928 256 T CB 0.606 69.498 68.868 0.040 0.000 1.029 256 T HN 0.416 nan 8.240 nan 0.000 0.554 257 K N 1.184 121.632 120.400 0.079 0.000 2.366 257 K HA 0.097 4.418 4.320 0.002 0.000 0.198 257 K C 0.862 177.518 176.600 0.094 0.000 1.044 257 K CA 0.159 56.496 56.287 0.084 0.000 0.973 257 K CB -0.217 32.342 32.500 0.098 0.000 0.767 257 K HN 0.673 nan 8.250 nan 0.000 0.475 258 H N 0.529 119.606 119.070 0.011 0.000 2.487 258 H HA 0.293 4.850 4.556 0.002 0.000 0.333 258 H C -0.888 174.441 175.328 0.001 0.000 1.114 258 H CA -0.175 55.873 56.048 -0.001 0.000 1.310 258 H CB 0.893 30.649 29.762 -0.010 0.000 1.462 258 H HN -0.011 nan 8.280 nan 0.000 0.516 259 N N 2.680 120.890 118.700 -0.818 0.000 2.484 259 N HA 0.101 4.842 4.740 0.002 0.000 0.269 259 N C -1.974 173.153 175.510 -0.639 0.000 1.237 259 N CA -0.560 52.130 53.050 -0.601 0.000 0.838 259 N CB 2.565 40.914 38.487 -0.230 0.000 1.593 259 N HN 0.744 nan 8.380 nan 0.000 0.485 260 D N 1.218 121.413 120.400 -0.342 0.000 2.362 260 D HA 0.275 4.916 4.640 0.002 0.000 0.247 260 D C 0.964 177.196 176.300 -0.113 0.000 1.050 260 D CA -0.454 53.442 54.000 -0.173 0.000 0.839 260 D CB 1.600 42.368 40.800 -0.053 0.000 1.283 260 D HN 0.574 nan 8.370 nan 0.000 0.477 261 C N 2.435 121.675 119.300 -0.100 0.000 2.411 261 C HA -0.034 4.427 4.460 0.002 0.000 0.279 261 C C 2.444 177.366 174.990 -0.113 0.000 1.288 261 C CA 0.879 59.837 59.018 -0.098 0.000 1.764 261 C CB -1.082 26.590 27.740 -0.112 0.000 1.974 261 C HN 0.793 nan 8.230 nan 0.000 0.498 262 G N -0.127 108.615 108.800 -0.096 0.000 2.559 262 G HA2 0.108 4.069 3.960 0.002 0.000 0.216 262 G HA3 0.108 4.069 3.960 0.002 0.000 0.216 262 G C 0.651 175.516 174.900 -0.059 0.000 1.126 262 G CA 0.423 45.468 45.100 -0.092 0.000 0.778 262 G HN 0.486 nan 8.290 nan 0.000 0.543 266 Y N 1.713 122.013 120.300 0.000 0.000 2.524 266 Y HA 0.581 5.132 4.550 0.002 0.000 0.344 266 Y C 0.840 176.736 175.900 -0.006 0.000 1.012 266 Y CA -1.077 57.021 58.100 -0.003 0.000 1.068 266 Y CB 1.098 39.549 38.460 -0.015 0.000 1.249 266 Y HN 0.055 nan 8.280 nan 0.000 0.468 267 T N -0.208 114.451 114.554 0.175 0.000 2.754 267 T HA 0.384 4.735 4.350 0.002 0.000 0.286 267 T C -2.442 172.299 174.700 0.069 0.000 0.997 267 T CA -1.648 60.503 62.100 0.086 0.000 0.982 267 T CB 0.500 69.401 68.868 0.055 0.000 1.027 267 T HN 0.393 nan 8.240 nan 0.000 0.529 268 P HA 0.515 nan 4.420 nan 0.000 0.271 268 P C -0.069 177.239 177.300 0.013 0.000 1.233 268 P CA 0.878 63.994 63.100 0.027 0.000 0.764 268 P CB -0.706 31.005 31.700 0.017 0.000 0.825 280 A N 0.395 123.187 122.820 -0.046 0.000 2.869 280 A HA -0.272 4.049 4.320 0.002 0.000 0.280 280 A C 0.871 178.395 177.584 -0.100 0.000 1.458 280 A CA 1.482 53.479 52.037 -0.066 0.000 0.776 280 A CB -2.663 16.307 19.000 -0.051 0.000 1.028 280 A HN 1.944 nan 8.150 nan 0.000 0.547 281 C N -2.484 116.746 119.300 -0.117 0.000 3.038 281 C HA 0.537 4.998 4.460 0.002 0.000 0.279 281 C C 2.300 177.184 174.990 -0.178 0.000 1.276 281 C CA 0.635 59.558 59.018 -0.157 0.000 1.697 281 C CB -0.904 26.726 27.740 -0.183 0.000 2.032 281 C HN 0.676 nan 8.230 nan 0.000 0.636 282 S N 2.473 118.074 115.700 -0.165 0.000 2.359 282 S HA -0.144 4.327 4.470 0.002 0.000 0.223 282 S C 2.351 176.749 174.600 -0.336 0.000 1.039 282 S CA 2.152 60.239 58.200 -0.189 0.000 1.042 282 S CB -0.548 62.575 63.200 -0.128 0.000 0.915 282 S HN 0.916 nan 8.310 nan 0.000 0.439 283 A N 1.551 124.117 122.820 -0.423 0.000 1.845 283 A HA -0.071 4.250 4.320 0.002 0.000 0.215 283 A C 2.506 179.505 177.584 -0.974 0.000 1.195 283 A CA 1.944 53.451 52.037 -0.883 0.000 0.616 283 A CB -1.232 17.369 19.000 -0.666 0.000 0.832 283 A HN 0.570 nan 8.150 nan 0.000 0.443 284 V N -2.195 117.447 119.914 -0.454 0.000 2.407 284 V HA -0.159 3.962 4.120 0.002 0.000 0.248 284 V C 2.175 178.244 176.094 -0.041 0.000 1.055 284 V CA 2.112 64.310 62.300 -0.170 0.000 1.049 284 V CB -1.319 30.454 31.823 -0.084 0.000 0.662 284 V HN 0.201 nan 8.190 nan 0.000 0.455 285 V N 0.937 120.774 119.914 -0.129 0.000 2.323 285 V HA -0.197 3.924 4.120 0.002 0.000 0.244 285 V C 2.807 178.786 176.094 -0.191 0.000 1.041 285 V CA 2.616 64.865 62.300 -0.085 0.000 1.025 285 V CB -1.160 30.610 31.823 -0.089 0.000 0.656 285 V HN 0.622 nan 8.190 nan 0.000 0.451 286 T N 0.645 114.983 114.554 -0.360 0.000 2.652 286 T HA -0.157 4.194 4.350 0.002 0.000 0.267 286 T C 1.733 175.985 174.700 -0.747 0.000 1.039 286 T CA 1.847 63.637 62.100 -0.516 0.000 1.153 286 T CB -0.365 68.157 68.868 -0.576 0.000 0.863 286 T HN 0.306 nan 8.240 nan 0.000 0.428 287 F N 1.526 120.980 119.950 -0.826 0.000 2.113 287 F HA 0.190 4.718 4.527 0.002 0.000 0.297 287 F C 2.716 178.311 175.800 -0.342 0.000 1.103 287 F CA 0.139 57.647 58.000 -0.821 0.000 1.248 287 F CB -1.535 37.281 39.000 -0.307 0.000 0.999 287 F HN 0.174 nan 8.300 nan 0.000 0.475 288 A N -1.840 120.971 122.820 -0.016 0.000 1.970 288 A HA -0.109 4.212 4.320 0.002 0.000 0.216 288 A C 2.115 179.630 177.584 -0.114 0.000 1.170 288 A CA 1.478 53.467 52.037 -0.080 0.000 0.645 288 A CB -0.739 18.115 19.000 -0.243 0.000 0.816 288 A HN 0.540 nan 8.150 nan 0.000 0.447 289 H N -1.600 117.331 119.070 -0.231 0.000 2.317 289 H HA 0.137 4.694 4.556 0.002 0.000 0.291 289 H C 1.793 177.059 175.328 -0.103 0.000 0.999 289 H CA 0.372 56.302 56.048 -0.197 0.000 1.336 289 H CB 0.297 29.930 29.762 -0.215 0.000 1.485 289 H HN 0.225 nan 8.280 nan 0.000 0.597 290 I N 1.428 121.845 120.570 -0.254 0.000 2.208 290 I HA -0.266 3.905 4.170 0.002 0.000 0.245 290 I C 2.269 178.403 176.117 0.027 0.000 1.097 290 I CA 1.101 62.262 61.300 -0.232 0.000 1.363 290 I CB -1.219 36.664 38.000 -0.194 0.000 1.051 290 I HN 0.273 nan 8.210 nan 0.000 0.413 291 F N 1.740 121.621 119.950 -0.115 0.000 2.171 291 F HA -0.162 4.366 4.527 0.002 0.000 0.300 291 F C 2.482 178.248 175.800 -0.057 0.000 1.090 291 F CA 1.009 58.959 58.000 -0.082 0.000 1.293 291 F CB -1.126 37.837 39.000 -0.063 0.000 1.013 291 F HN 0.176 nan 8.300 nan 0.000 0.486 292 K N -0.122 120.358 120.400 0.133 0.000 2.057 292 K HA -0.155 4.166 4.320 0.002 0.000 0.207 292 K C 1.885 178.503 176.600 0.029 0.000 1.049 292 K CA 1.192 57.516 56.287 0.063 0.000 0.931 292 K CB -0.168 32.353 32.500 0.036 0.000 0.714 292 K HN 0.128 nan 8.250 nan 0.000 0.440 293 E N 1.026 121.214 120.200 -0.019 0.000 2.077 293 E HA -0.156 4.195 4.350 0.002 0.000 0.193 293 E C 2.088 178.691 176.600 0.005 0.000 0.989 293 E CA 1.063 57.440 56.400 -0.038 0.000 0.800 293 E CB -0.223 29.394 29.700 -0.137 0.000 0.746 293 E HN 0.355 nan 8.360 nan 0.000 0.452 294 I N 1.124 121.714 120.570 0.034 0.000 2.202 294 I HA -0.239 3.932 4.170 0.002 0.000 0.242 294 I C 2.313 178.450 176.117 0.035 0.000 1.091 294 I CA 1.114 62.443 61.300 0.048 0.000 1.368 294 I CB -0.279 37.767 38.000 0.077 0.000 1.058 294 I HN 0.064 nan 8.210 nan 0.000 0.410 295 E N 0.879 121.098 120.200 0.031 0.000 2.160 295 E HA -0.218 4.133 4.350 0.002 0.000 0.195 295 E C 2.150 178.762 176.600 0.021 0.000 0.991 295 E CA 1.301 57.714 56.400 0.021 0.000 0.810 295 E CB -0.160 29.551 29.700 0.019 0.000 0.742 295 E HN 0.521 nan 8.360 nan 0.000 0.466 296 A N 0.038 122.871 122.820 0.022 0.000 2.206 296 A HA 0.186 4.507 4.320 0.002 0.000 0.211 296 A C 1.773 179.368 177.584 0.019 0.000 1.158 296 A CA 0.947 52.996 52.037 0.020 0.000 0.761 296 A CB -0.191 18.822 19.000 0.022 0.000 0.801 296 A HN 0.351 nan 8.150 nan 0.000 0.473 297 G N -0.863 107.950 108.800 0.021 0.000 2.141 297 G HA2 -0.272 3.689 3.960 0.002 0.000 0.242 297 G HA3 -0.272 3.689 3.960 0.002 0.000 0.242 297 G C 0.884 175.796 174.900 0.019 0.000 0.982 297 G CA 0.494 45.607 45.100 0.021 0.000 0.662 297 G HN 0.547 nan 8.290 nan 0.000 0.527 298 R N -0.869 119.641 120.500 0.017 0.000 2.276 298 R HA 0.434 4.775 4.340 0.002 0.000 0.196 298 R C 0.670 176.978 176.300 0.014 0.000 0.961 298 R CA 0.487 56.596 56.100 0.014 0.000 1.024 298 R CB 0.318 30.625 30.300 0.011 0.000 0.940 298 R HN 0.418 nan 8.270 nan 0.000 0.480 299 L N 0.086 121.321 121.223 0.020 0.000 2.431 299 L HA 0.325 4.666 4.340 0.002 0.000 0.266 299 L C -0.075 176.822 176.870 0.046 0.000 0.978 299 L CA -0.677 54.182 54.840 0.032 0.000 0.822 299 L CB 2.269 44.344 42.059 0.028 0.000 1.310 299 L HN -0.105 nan 8.230 nan 0.000 0.409 300 N N 0.961 119.691 118.700 0.050 0.000 2.510 300 N HA 0.149 4.890 4.740 0.002 0.000 0.186 300 N C -0.075 175.474 175.510 0.066 0.000 1.051 300 N CA 0.323 53.402 53.050 0.048 0.000 0.877 300 N CB 0.786 39.289 38.487 0.026 0.000 1.183 300 N HN 0.462 nan 8.380 nan 0.000 0.443 301 R N 0.840 121.389 120.500 0.082 0.000 2.510 301 R HA 0.467 4.808 4.340 0.002 0.000 0.287 301 R C -2.006 174.435 176.300 0.236 0.000 1.084 301 R CA -0.226 55.947 56.100 0.121 0.000 0.934 301 R CB 1.390 31.685 30.300 -0.008 0.000 1.201 301 R HN -0.255 nan 8.270 nan 0.000 0.431 302 V N 5.290 125.394 119.914 0.317 0.000 2.588 302 V HA 0.408 4.529 4.120 0.002 0.000 0.304 302 V C -0.795 175.512 176.094 0.355 0.000 1.042 302 V CA -0.954 61.544 62.300 0.331 0.000 0.877 302 V CB 1.752 33.732 31.823 0.262 0.000 0.996 302 V HN 0.647 nan 8.190 nan 0.000 0.425 303 L N 6.447 127.786 121.223 0.192 0.000 2.264 303 L HA 0.687 5.028 4.340 0.002 0.000 0.289 303 L C -0.504 176.380 176.870 0.025 0.000 1.044 303 L CA 0.233 55.053 54.840 -0.032 0.000 0.807 303 L CB 1.424 43.186 42.059 -0.494 0.000 1.192 303 L HN 0.456 nan 8.230 nan 0.000 0.425 304 V N 6.072 126.058 119.914 0.120 0.000 2.417 304 V HA 0.528 4.649 4.120 0.002 0.000 0.291 304 V C -0.411 175.716 176.094 0.054 0.000 1.024 304 V CA -0.633 61.749 62.300 0.137 0.000 0.861 304 V CB 1.756 33.769 31.823 0.316 0.000 0.985 304 V HN 0.528 nan 8.190 nan 0.000 0.436 305 V N 4.294 124.213 119.914 0.008 0.000 2.407 305 V HA 0.736 4.857 4.120 0.002 0.000 0.291 305 V C 0.277 176.363 176.094 -0.012 0.000 1.018 305 V CA -0.522 61.767 62.300 -0.019 0.000 0.842 305 V CB 1.696 33.486 31.823 -0.054 0.000 0.996 305 V HN 0.971 nan 8.190 nan 0.000 0.426 306 A N 3.792 126.610 122.820 -0.003 0.000 2.292 306 A HA 0.833 5.154 4.320 0.002 0.000 0.319 306 A C 0.116 177.665 177.584 -0.060 0.000 1.206 306 A CA -0.354 51.671 52.037 -0.021 0.000 0.835 306 A CB 0.819 19.822 19.000 0.004 0.000 1.164 306 A HN 0.701 nan 8.150 nan 0.000 0.505 307 T N 1.365 115.876 114.554 -0.071 0.000 2.829 307 T HA 0.691 5.042 4.350 0.002 0.000 0.280 307 T C 0.159 174.801 174.700 -0.097 0.000 0.999 307 T CA -0.159 61.880 62.100 -0.101 0.000 0.983 307 T CB 1.848 70.665 68.868 -0.084 0.000 0.968 307 T HN 1.034 nan 8.240 nan 0.000 0.446 308 G N 0.781 109.506 108.800 -0.125 0.000 2.566 308 G HA2 0.640 4.601 3.960 0.002 0.000 0.311 308 G HA3 0.640 4.601 3.960 0.002 0.000 0.311 308 G C -0.792 174.032 174.900 -0.128 0.000 1.322 308 G CA -0.838 44.188 45.100 -0.124 0.000 0.969 308 G HN 0.952 nan 8.290 nan 0.000 0.490 309 A N 2.208 124.955 122.820 -0.122 0.000 2.320 309 A HA 0.621 4.942 4.320 0.002 0.000 0.287 309 A C 0.182 177.667 177.584 -0.165 0.000 1.181 309 A CA -0.452 51.512 52.037 -0.122 0.000 0.831 309 A CB 0.247 19.187 19.000 -0.100 0.000 1.102 309 A HN 0.692 nan 8.150 nan 0.000 0.513 310 L N 4.471 125.605 121.223 -0.149 0.000 2.397 310 L HA 0.367 4.708 4.340 0.002 0.000 0.263 310 L C -0.675 176.105 176.870 -0.149 0.000 1.136 310 L CA -0.324 54.418 54.840 -0.163 0.000 1.019 310 L CB -0.738 41.246 42.059 -0.125 0.000 1.352 310 L HN 0.709 nan 8.230 nan 0.000 0.420 311 L N 0.330 121.434 121.223 -0.199 0.000 2.183 311 L HA 1.025 5.366 4.340 0.002 0.000 0.253 311 L C 0.006 176.755 176.870 -0.201 0.000 1.048 311 L CA -0.795 53.926 54.840 -0.198 0.000 0.890 311 L CB 1.563 43.461 42.059 -0.268 0.000 1.476 311 L HN 0.260 nan 8.230 nan 0.000 0.455 312 S N -3.530 112.055 115.700 -0.193 0.000 2.615 312 S HA 0.604 5.075 4.470 0.002 0.000 0.268 312 S C -2.682 171.792 174.600 -0.211 0.000 1.146 312 S CA -0.738 57.357 58.200 -0.176 0.000 0.818 312 S CB 1.131 64.290 63.200 -0.069 0.000 1.111 312 S HN 0.403 nan 8.310 nan 0.000 0.465 313 P HA -0.083 nan 4.420 nan 0.000 0.216 313 P C 1.469 178.619 177.300 -0.251 0.000 1.153 313 P CA 2.127 64.975 63.100 -0.420 0.000 0.858 313 P CB -0.339 30.693 31.700 -1.113 0.000 0.789 314 T N -0.331 114.122 114.554 -0.169 0.000 2.684 314 T HA -0.146 4.205 4.350 0.002 0.000 0.267 314 T C 1.711 176.393 174.700 -0.029 0.000 1.036 314 T CA 1.108 63.191 62.100 -0.028 0.000 1.148 314 T CB -0.744 68.147 68.868 0.039 0.000 0.863 314 T HN -0.031 nan 8.240 nan 0.000 0.436 315 I N 1.119 121.659 120.570 -0.050 0.000 2.179 315 I HA -0.114 4.057 4.170 0.002 0.000 0.242 315 I C 2.357 178.454 176.117 -0.033 0.000 1.088 315 I CA 1.181 62.456 61.300 -0.041 0.000 1.357 315 I CB -1.092 36.871 38.000 -0.062 0.000 1.051 315 I HN 0.218 nan 8.210 nan 0.000 0.409 316 I N 0.424 120.967 120.570 -0.045 0.000 2.179 316 I HA -0.280 3.891 4.170 0.002 0.000 0.242 316 I C 2.587 178.703 176.117 -0.001 0.000 1.088 316 I CA 1.316 62.613 61.300 -0.006 0.000 1.357 316 I CB -1.448 36.567 38.000 0.025 0.000 1.051 316 I HN 0.247 nan 8.210 nan 0.000 0.409 317 Q N 0.934 120.726 119.800 -0.015 0.000 2.047 317 Q HA -0.256 4.085 4.340 0.002 0.000 0.211 317 Q C 2.118 178.125 176.000 0.011 0.000 1.005 317 Q CA 2.079 57.885 55.803 0.005 0.000 0.866 317 Q CB -0.320 28.427 28.738 0.015 0.000 0.938 317 Q HN 0.548 nan 8.270 nan 0.000 0.414 318 Q N 0.187 119.992 119.800 0.009 0.000 2.482 318 Q HA -0.013 4.328 4.340 0.002 0.000 0.209 318 Q C -0.456 175.548 176.000 0.007 0.000 0.961 318 Q CA 0.096 55.906 55.803 0.010 0.000 0.945 318 Q CB 0.353 29.098 28.738 0.011 0.000 1.012 318 Q HN 0.122 nan 8.270 nan 0.000 0.515 319 K N 1.250 121.654 120.400 0.006 0.000 3.156 319 K HA -0.199 4.122 4.320 0.002 0.000 0.266 319 K C -0.789 175.812 176.600 0.002 0.000 0.966 319 K CA 0.889 57.179 56.287 0.006 0.000 0.719 319 K CB -1.691 30.813 32.500 0.008 0.000 1.333 319 K HN 0.541 nan 8.250 nan 0.000 0.468 320 E N 0.359 120.558 120.200 -0.001 0.000 2.342 320 E HA 0.195 4.546 4.350 0.002 0.000 0.257 320 E C 0.515 177.111 176.600 -0.007 0.000 1.150 320 E CA -0.283 56.114 56.400 -0.004 0.000 0.926 320 E CB 0.623 30.319 29.700 -0.007 0.000 1.074 320 E HN 0.371 nan 8.360 nan 0.000 0.449 321 S N 0.419 116.114 115.700 -0.009 0.000 2.573 321 S HA 0.147 4.618 4.470 0.002 0.000 0.277 321 S C 0.269 174.857 174.600 -0.020 0.000 1.346 321 S CA -0.375 57.817 58.200 -0.013 0.000 1.034 321 S CB 0.237 63.429 63.200 -0.013 0.000 0.879 321 S HN 0.362 nan 8.310 nan 0.000 0.528 322 I N 3.120 123.676 120.570 -0.023 0.000 2.361 322 I HA 0.287 4.458 4.170 0.002 0.000 0.282 322 I C -2.147 173.944 176.117 -0.043 0.000 1.075 322 I CA -2.328 58.951 61.300 -0.036 0.000 1.205 322 I CB 0.931 38.914 38.000 -0.029 0.000 1.406 322 I HN 0.474 nan 8.210 nan 0.000 0.481 323 P HA 0.136 nan 4.420 nan 0.000 0.271 323 P C -0.658 176.600 177.300 -0.071 0.000 1.218 323 P CA -0.084 62.984 63.100 -0.053 0.000 0.780 323 P CB 1.281 32.953 31.700 -0.047 0.000 0.901 324 C N 2.989 122.244 119.300 -0.076 0.000 2.889 324 C HA 0.736 5.197 4.460 0.002 0.000 0.307 324 C C 0.074 174.993 174.990 -0.119 0.000 1.251 324 C CA -0.453 58.507 59.018 -0.097 0.000 1.593 324 C CB 1.709 29.397 27.740 -0.085 0.000 2.104 324 C HN 0.635 nan 8.230 nan 0.000 0.476 325 I N 1.319 121.792 120.570 -0.161 0.000 2.802 325 I HA 0.721 4.892 4.170 0.002 0.000 0.298 325 I C -0.955 174.968 176.117 -0.324 0.000 1.176 325 I CA -0.148 61.009 61.300 -0.237 0.000 1.025 325 I CB 1.703 39.552 38.000 -0.252 0.000 1.243 325 I HN 0.833 nan 8.210 nan 0.000 0.424 326 A N 5.791 128.384 122.820 -0.379 0.000 2.393 326 A HA 0.781 5.102 4.320 0.002 0.000 0.306 326 A C -1.589 175.742 177.584 -0.421 0.000 1.050 326 A CA -0.452 51.382 52.037 -0.337 0.000 0.724 326 A CB 1.040 19.934 19.000 -0.177 0.000 1.248 326 A HN 0.759 nan 8.150 nan 0.000 0.424 327 H N 0.590 119.614 119.070 -0.077 0.000 2.622 327 H HA 0.700 5.257 4.556 0.002 0.000 0.363 327 H C 0.144 175.421 175.328 -0.085 0.000 1.151 327 H CA -0.251 55.740 56.048 -0.094 0.000 1.184 327 H CB 2.187 31.899 29.762 -0.083 0.000 1.643 327 H HN 0.935 nan 8.280 nan 0.000 0.531 328 G N 0.487 109.294 108.800 0.012 0.000 2.519 328 G HA2 0.542 4.503 3.960 0.002 0.000 0.307 328 G HA3 0.542 4.503 3.960 0.002 0.000 0.307 328 G C -1.261 173.592 174.900 -0.078 0.000 1.266 328 G CA -0.496 44.563 45.100 -0.069 0.000 0.970 328 G HN 0.409 nan 8.290 nan 0.000 0.481 329 V N 0.755 120.625 119.914 -0.073 0.000 2.760 329 V HA 0.477 4.598 4.120 0.002 0.000 0.309 329 V C -0.442 175.505 176.094 -0.245 0.000 1.077 329 V CA -0.763 61.441 62.300 -0.161 0.000 0.910 329 V CB 2.057 33.743 31.823 -0.229 0.000 1.008 329 V HN 0.600 nan 8.190 nan 0.000 0.424 330 V N 4.785 124.567 119.914 -0.219 0.000 2.370 330 V HA 0.514 4.635 4.120 0.002 0.000 0.279 330 V C -0.624 175.356 176.094 -0.191 0.000 1.029 330 V CA -0.270 62.002 62.300 -0.048 0.000 0.870 330 V CB 0.966 32.899 31.823 0.183 0.000 0.984 330 V HN 0.643 nan 8.190 nan 0.000 0.451 331 F N 2.964 123.024 119.950 0.184 0.000 2.458 331 F HA 0.683 5.211 4.527 0.002 0.000 0.330 331 F C 0.592 176.453 175.800 0.103 0.000 1.082 331 F CA -0.526 57.557 58.000 0.138 0.000 0.995 331 F CB 1.517 40.639 39.000 0.204 0.000 1.170 331 F HN 0.433 nan 8.300 nan 0.000 0.478 332 E N 0.364 120.691 120.200 0.212 0.000 2.429 332 E HA 0.344 4.695 4.350 0.002 0.000 0.276 332 E C -1.194 175.461 176.600 0.092 0.000 0.953 332 E CA -1.360 55.116 56.400 0.127 0.000 0.787 332 E CB 2.553 32.295 29.700 0.069 0.000 1.307 332 E HN 0.449 nan 8.360 nan 0.000 0.458 333 R N 0.969 121.513 120.500 0.073 0.000 2.389 333 R HA 0.427 4.768 4.340 0.002 0.000 0.295 333 R C -0.274 176.070 176.300 0.074 0.000 1.075 333 R CA 0.040 56.178 56.100 0.063 0.000 1.005 333 R CB 0.633 30.962 30.300 0.050 0.000 0.987 333 R HN 0.588 nan 8.270 nan 0.000 0.452 334 A N 0.000 122.883 122.820 0.105 0.000 2.254 334 A HA 0.000 4.321 4.320 0.002 0.000 0.244 334 A CA 0.000 52.133 52.037 0.160 0.000 0.836 334 A CB 0.000 19.157 19.000 0.261 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486