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 3ea8_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGAAALEDE FTPFDVVRQC DATA SEQUENCE SGVTFQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.021 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 1 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 2 G N 0.480 109.313 108.800 0.054 0.000 2.699 2 G HA2 0.220 4.187 3.960 0.012 0.000 0.686 2 G HA3 0.220 4.187 3.960 0.012 0.000 0.686 2 G C -1.283 173.727 174.900 0.183 0.000 1.301 2 G CA -0.144 45.010 45.100 0.091 0.000 0.816 2 G HN 1.528 nan 8.290 nan 0.000 0.595 3 F N 1.063 121.001 119.950 -0.020 0.000 2.605 3 F HA 0.765 5.299 4.527 0.012 0.000 0.320 3 F C 0.016 175.832 175.800 0.027 0.000 1.159 3 F CA -0.775 57.197 58.000 -0.047 0.000 0.999 3 F CB 1.678 40.599 39.000 -0.132 0.000 1.258 3 F HN 0.702 nan 8.300 nan 0.000 0.464 4 R N 3.415 123.740 120.500 -0.291 0.000 2.740 4 R HA 0.378 4.725 4.340 0.012 0.000 0.273 4 R C -1.010 175.325 176.300 0.059 0.000 0.998 4 R CA -1.316 54.768 56.100 -0.027 0.000 0.900 4 R CB 2.364 32.649 30.300 -0.024 0.000 1.223 4 R HN 0.424 nan 8.270 nan 0.000 0.466 5 K N 2.783 123.300 120.400 0.195 0.000 2.315 5 K HA 0.085 4.412 4.320 0.012 0.000 0.281 5 K C -0.056 176.500 176.600 -0.073 0.000 1.086 5 K CA 0.637 56.932 56.287 0.015 0.000 1.042 5 K CB 0.159 32.591 32.500 -0.113 0.000 0.949 5 K HN 0.401 nan 8.250 nan 0.000 0.450 6 M N 2.203 121.734 119.600 -0.115 0.000 2.180 6 M HA 0.250 4.737 4.480 0.012 0.000 0.350 6 M C 0.022 176.164 176.300 -0.264 0.000 1.125 6 M CA -0.509 54.686 55.300 -0.175 0.000 1.031 6 M CB 1.724 34.202 32.600 -0.203 0.000 1.623 6 M HN 0.486 nan 8.290 nan 0.000 0.451 7 A N 3.366 126.056 122.820 -0.217 0.000 2.279 7 A HA 0.738 5.065 4.320 0.012 0.000 0.303 7 A C -0.778 176.666 177.584 -0.233 0.000 1.108 7 A CA -0.505 51.387 52.037 -0.241 0.000 0.830 7 A CB 0.462 19.383 19.000 -0.132 0.000 1.106 7 A HN 0.684 nan 8.150 nan 0.000 0.493 8 F N 0.851 120.743 119.950 -0.096 0.000 2.459 8 F HA 0.349 4.884 4.527 0.013 0.000 0.346 8 F C -1.628 174.227 175.800 0.091 0.000 1.128 8 F CA -1.386 56.615 58.000 0.001 0.000 1.268 8 F CB 0.064 39.064 39.000 -0.000 0.000 1.161 8 F HN 0.307 nan 8.300 nan 0.000 0.583 9 P HA -0.009 nan 4.420 nan 0.000 0.262 9 P C 0.119 177.578 177.300 0.266 0.000 1.182 9 P CA 0.274 63.502 63.100 0.213 0.000 0.761 9 P CB 0.491 32.286 31.700 0.159 0.000 0.795 10 S N 1.084 116.913 115.700 0.215 0.000 2.577 10 S HA 0.097 4.574 4.470 0.012 0.000 0.219 10 S C 1.933 176.553 174.600 0.033 0.000 0.962 10 S CA 0.275 58.593 58.200 0.196 0.000 0.921 10 S CB -0.641 62.691 63.200 0.220 0.000 0.789 10 S HN 0.474 nan 8.310 nan 0.000 0.497 11 G N 2.876 111.700 108.800 0.040 0.000 2.459 11 G HA2 -0.213 3.754 3.960 0.012 0.000 0.217 11 G HA3 -0.213 3.754 3.960 0.012 0.000 0.217 11 G C 1.454 176.334 174.900 -0.034 0.000 1.183 11 G CA 0.759 45.865 45.100 0.009 0.000 0.776 11 G HN 0.562 nan 8.290 nan 0.000 0.552 12 K N -0.186 120.179 120.400 -0.057 0.000 2.211 12 K HA -0.029 4.298 4.320 0.012 0.000 0.204 12 K C 2.446 178.972 176.600 -0.123 0.000 1.047 12 K CA 1.029 57.264 56.287 -0.087 0.000 0.935 12 K CB -0.097 32.341 32.500 -0.103 0.000 0.728 12 K HN 0.294 nan 8.250 nan 0.000 0.452 13 V N 1.050 120.834 119.914 -0.217 0.000 2.599 13 V HA -0.118 4.010 4.120 0.012 0.000 0.245 13 V C 1.737 177.773 176.094 -0.097 0.000 1.046 13 V CA 1.239 63.401 62.300 -0.230 0.000 1.065 13 V CB -0.238 31.194 31.823 -0.652 0.000 0.703 13 V HN 0.266 nan 8.190 nan 0.000 0.464 14 E N 1.139 121.299 120.200 -0.066 0.000 2.130 14 E HA -0.193 4.164 4.350 0.012 0.000 0.196 14 E C 2.209 178.812 176.600 0.006 0.000 0.998 14 E CA 1.363 57.759 56.400 -0.007 0.000 0.806 14 E CB -0.457 29.252 29.700 0.015 0.000 0.738 14 E HN 0.628 nan 8.360 nan 0.000 0.459 15 G N -0.010 108.781 108.800 -0.015 0.000 2.586 15 G HA2 -0.208 3.760 3.960 0.012 0.000 0.215 15 G HA3 -0.208 3.760 3.960 0.012 0.000 0.215 15 G C 1.195 176.080 174.900 -0.026 0.000 1.128 15 G CA 0.591 45.681 45.100 -0.018 0.000 0.774 15 G HN 0.297 nan 8.290 nan 0.000 0.543 16 C N 0.314 119.606 119.300 -0.013 0.000 3.228 16 C HA 0.441 4.908 4.460 0.012 0.000 0.290 16 C C 0.621 175.663 174.990 0.086 0.000 1.301 16 C CA -0.848 58.167 59.018 -0.005 0.000 1.703 16 C CB -0.587 27.108 27.740 -0.074 0.000 2.141 16 C HN 0.243 nan 8.230 nan 0.000 0.656 17 M N 2.388 122.034 119.600 0.076 0.000 2.185 17 M HA 0.448 4.935 4.480 0.012 0.000 0.357 17 M C -0.017 176.345 176.300 0.104 0.000 1.260 17 M CA 0.326 55.668 55.300 0.069 0.000 1.124 17 M CB 0.423 33.051 32.600 0.046 0.000 1.600 17 M HN 0.224 nan 8.290 nan 0.000 0.467 18 V N 1.313 121.267 119.914 0.068 0.000 3.158 18 V HA 0.672 4.799 4.120 0.012 0.000 0.311 18 V C -0.969 175.120 176.094 -0.008 0.000 1.181 18 V CA -1.044 61.273 62.300 0.028 0.000 1.054 18 V CB 2.091 33.896 31.823 -0.029 0.000 1.085 18 V HN 0.857 nan 8.190 nan 0.000 0.446 19 Q N 0.407 120.192 119.800 -0.025 0.000 2.293 19 Q HA 0.751 5.098 4.340 0.012 0.000 0.261 19 Q C -1.697 174.279 176.000 -0.040 0.000 0.960 19 Q CA -0.632 55.158 55.803 -0.021 0.000 0.882 19 Q CB 2.058 30.794 28.738 -0.004 0.000 1.275 19 Q HN 0.805 nan 8.270 nan 0.000 0.445 20 V N 3.237 123.132 119.914 -0.033 0.000 2.531 20 V HA 0.496 4.623 4.120 0.012 0.000 0.301 20 V C -0.598 175.500 176.094 0.006 0.000 1.034 20 V CA -0.641 61.646 62.300 -0.022 0.000 0.865 20 V CB 1.923 33.720 31.823 -0.044 0.000 0.995 20 V HN 0.852 nan 8.190 nan 0.000 0.424 21 T N 3.283 117.851 114.554 0.022 0.000 2.841 21 T HA 0.503 4.860 4.350 0.012 0.000 0.283 21 T C -0.905 173.795 174.700 0.000 0.000 1.000 21 T CA -0.397 61.710 62.100 0.011 0.000 0.977 21 T CB 1.527 70.393 68.868 -0.004 0.000 0.979 21 T HN 0.787 nan 8.240 nan 0.000 0.446 22 C N 3.276 122.553 119.300 -0.038 0.000 2.505 22 C HA 0.723 5.191 4.460 0.012 0.000 0.342 22 C C 1.372 176.289 174.990 -0.121 0.000 1.121 22 C CA 0.865 59.791 59.018 -0.153 0.000 1.306 22 C CB -0.623 27.000 27.740 -0.195 0.000 1.897 22 C HN 1.256 nan 8.230 nan 0.000 0.446 23 G N 4.950 113.668 108.800 -0.137 0.000 2.646 23 G HA2 -0.345 3.622 3.960 0.012 0.000 0.324 23 G HA3 -0.345 3.622 3.960 0.012 0.000 0.324 23 G C 1.069 175.938 174.900 -0.051 0.000 1.195 23 G CA 1.211 46.256 45.100 -0.092 0.000 0.976 23 G HN 1.370 nan 8.290 nan 0.000 0.546 24 T N 0.790 115.324 114.554 -0.034 0.000 3.054 24 T HA 0.465 4.822 4.350 0.012 0.000 0.255 24 T C 0.603 175.304 174.700 0.003 0.000 1.035 24 T CA 1.518 63.610 62.100 -0.014 0.000 0.941 24 T CB -0.187 68.675 68.868 -0.010 0.000 1.026 24 T HN 0.621 nan 8.240 nan 0.000 0.533 25 T N 1.973 116.530 114.554 0.005 0.000 2.794 25 T HA 0.544 4.901 4.350 0.012 0.000 0.280 25 T C -0.584 174.131 174.700 0.024 0.000 0.987 25 T CA -0.319 61.798 62.100 0.028 0.000 0.993 25 T CB 1.629 70.527 68.868 0.050 0.000 0.939 25 T HN 0.019 nan 8.240 nan 0.000 0.449 26 T N 4.572 119.147 114.554 0.034 0.000 2.824 26 T HA 0.709 5.066 4.350 0.012 0.000 0.282 26 T C -0.795 173.924 174.700 0.032 0.000 0.993 26 T CA -0.676 61.441 62.100 0.028 0.000 0.967 26 T CB 0.816 69.703 68.868 0.031 0.000 0.960 26 T HN 0.495 nan 8.240 nan 0.000 0.441 27 L N 0.909 122.134 121.223 0.004 0.000 2.503 27 L HA 0.732 5.080 4.340 0.012 0.000 0.248 27 L C -0.796 176.048 176.870 -0.042 0.000 1.126 27 L CA -1.157 53.673 54.840 -0.018 0.000 0.929 27 L CB 0.692 42.717 42.059 -0.055 0.000 1.544 27 L HN 0.304 nan 8.230 nan 0.000 0.404 28 N N -0.319 118.339 118.700 -0.069 0.000 2.509 28 N HA 0.685 5.433 4.740 0.012 0.000 0.287 28 N C -0.489 174.965 175.510 -0.093 0.000 1.121 28 N CA 0.086 53.097 53.050 -0.065 0.000 0.977 28 N CB 1.840 40.291 38.487 -0.060 0.000 1.167 28 N HN 1.001 nan 8.380 nan 0.000 0.476 29 G N -0.083 108.676 108.800 -0.069 0.000 2.630 29 G HA2 0.561 4.528 3.960 0.012 0.000 0.296 29 G HA3 0.561 4.528 3.960 0.012 0.000 0.296 29 G C -1.524 173.355 174.900 -0.036 0.000 1.285 29 G CA -0.408 44.647 45.100 -0.076 0.000 0.958 29 G HN 0.366 nan 8.290 nan 0.000 0.479 30 L N 0.597 121.805 121.223 -0.024 0.000 2.298 30 L HA 0.660 5.007 4.340 0.012 0.000 0.284 30 L C -1.446 175.503 176.870 0.131 0.000 1.013 30 L CA -0.977 53.842 54.840 -0.035 0.000 0.824 30 L CB 1.297 43.208 42.059 -0.246 0.000 1.221 30 L HN 0.565 nan 8.230 nan 0.000 0.418 31 W N 8.063 129.306 121.300 -0.095 0.000 2.288 31 W HA 0.602 5.270 4.660 0.012 0.000 0.325 31 W C -1.841 174.631 176.519 -0.079 0.000 1.019 31 W CA -1.327 55.981 57.345 -0.062 0.000 1.403 31 W CB 0.491 29.917 29.460 -0.057 0.000 1.226 31 W HN 0.355 nan 8.180 nan 0.000 0.391 32 L N 7.786 129.039 121.223 0.050 0.000 2.362 32 L HA 0.340 4.687 4.340 0.012 0.000 0.275 32 L C 0.620 177.476 176.870 -0.024 0.000 0.998 32 L CA -0.880 53.857 54.840 -0.172 0.000 0.820 32 L CB 1.722 43.556 42.059 -0.374 0.000 1.270 32 L HN 0.371 nan 8.230 nan 0.000 0.415 33 D N 1.910 122.244 120.400 -0.112 0.000 3.740 33 D HA -0.299 4.348 4.640 0.012 0.000 0.147 33 D C 0.413 176.777 176.300 0.108 0.000 0.885 33 D CA 2.236 56.231 54.000 -0.008 0.000 1.051 33 D CB -0.344 40.508 40.800 0.087 0.000 0.480 33 D HN 0.984 nan 8.370 nan 0.000 0.469 34 D N 0.055 120.552 120.400 0.163 0.000 2.463 34 D HA 0.222 4.870 4.640 0.012 0.000 0.224 34 D C -0.379 176.010 176.300 0.149 0.000 1.174 34 D CA -0.068 54.061 54.000 0.216 0.000 0.829 34 D CB 0.131 41.003 40.800 0.121 0.000 0.993 34 D HN 0.128 nan 8.370 nan 0.000 0.497 35 T N -0.309 114.339 114.554 0.156 0.000 2.863 35 T HA 0.516 4.874 4.350 0.012 0.000 0.285 35 T C -0.613 174.077 174.700 -0.016 0.000 1.009 35 T CA -0.664 61.401 62.100 -0.057 0.000 0.989 35 T CB 2.408 71.133 68.868 -0.237 0.000 1.004 35 T HN -0.144 nan 8.240 nan 0.000 0.455 36 V N 3.663 123.451 119.914 -0.209 0.000 2.384 36 V HA 0.430 4.558 4.120 0.012 0.000 0.287 36 V C -1.216 174.691 176.094 -0.312 0.000 1.020 36 V CA -0.870 61.343 62.300 -0.144 0.000 0.850 36 V CB 0.724 32.438 31.823 -0.183 0.000 0.987 36 V HN 0.825 nan 8.190 nan 0.000 0.436 37 Y N 4.018 124.237 120.300 -0.134 0.000 2.330 37 Y HA 0.663 5.221 4.550 0.012 0.000 0.336 37 Y C 0.538 176.302 175.900 -0.228 0.000 1.036 37 Y CA -0.633 57.352 58.100 -0.192 0.000 1.125 37 Y CB 1.633 39.952 38.460 -0.235 0.000 1.194 37 Y HN 0.845 nan 8.280 nan 0.000 0.469 38 C N 1.596 120.821 119.300 -0.125 0.000 3.291 38 C HA 0.713 5.181 4.460 0.012 0.000 0.316 38 C C -3.056 171.750 174.990 -0.306 0.000 1.391 38 C CA -2.957 55.930 59.018 -0.219 0.000 1.394 38 C CB 1.808 29.424 27.740 -0.207 0.000 1.744 38 C HN 0.486 nan 8.230 nan 0.000 0.461 39 P HA 0.271 nan 4.420 nan 0.000 0.271 39 P C 0.695 177.716 177.300 -0.465 0.000 1.216 39 P CA -0.052 62.636 63.100 -0.687 0.000 0.771 39 P CB 0.476 31.451 31.700 -1.207 0.000 0.864 40 R N 4.137 124.458 120.500 -0.299 0.000 2.189 40 R HA -0.147 4.200 4.340 0.012 0.000 0.223 40 R C 1.515 177.815 176.300 -0.000 0.000 1.092 40 R CA 1.247 57.240 56.100 -0.177 0.000 0.989 40 R CB -0.959 29.175 30.300 -0.276 0.000 0.876 40 R HN 0.625 nan 8.270 nan 0.000 0.457 41 H N 0.105 119.213 119.070 0.063 0.000 2.563 41 H HA 0.044 4.607 4.556 0.012 0.000 0.272 41 H C 1.551 176.956 175.328 0.129 0.000 1.005 41 H CA 0.609 56.802 56.048 0.241 0.000 1.171 41 H CB 0.067 29.963 29.762 0.223 0.000 1.351 41 H HN 0.143 nan 8.280 nan 0.000 0.602 42 V N 2.427 122.331 119.914 -0.017 0.000 2.867 42 V HA -0.170 3.957 4.120 0.012 0.000 0.260 42 V C 2.147 178.299 176.094 0.097 0.000 1.099 42 V CA 1.380 63.703 62.300 0.038 0.000 1.122 42 V CB -0.661 31.151 31.823 -0.019 0.000 0.708 42 V HN 0.659 nan 8.190 nan 0.000 0.490 43 I N -2.519 118.137 120.570 0.144 0.000 3.812 43 I HA 0.234 4.411 4.170 0.012 0.000 0.320 43 I C 0.539 176.693 176.117 0.062 0.000 1.276 43 I CA -0.315 61.039 61.300 0.089 0.000 1.164 43 I CB -0.703 37.375 38.000 0.130 0.000 1.009 43 I HN 0.150 nan 8.210 nan 0.000 0.431 44 C N 1.966 121.329 119.300 0.104 0.000 2.366 44 C HA 0.583 5.051 4.460 0.012 0.000 0.345 44 C C 1.210 176.216 174.990 0.027 0.000 1.209 44 C CA -0.263 58.784 59.018 0.048 0.000 2.050 44 C CB 1.359 29.146 27.740 0.078 0.000 2.359 44 C HN 0.601 nan 8.230 nan 0.000 0.527 45 T N -0.172 114.378 114.554 -0.008 0.000 2.881 45 T HA 0.496 4.854 4.350 0.012 0.000 0.278 45 T C 1.150 175.845 174.700 -0.008 0.000 0.982 45 T CA 0.067 62.161 62.100 -0.009 0.000 0.989 45 T CB 1.081 69.936 68.868 -0.022 0.000 1.058 45 T HN 0.820 nan 8.240 nan 0.000 0.529 46 A N 0.927 123.743 122.820 -0.006 0.000 1.903 46 A HA -0.200 4.127 4.320 0.012 0.000 0.219 46 A C 2.253 179.827 177.584 -0.017 0.000 1.191 46 A CA 2.223 54.255 52.037 -0.008 0.000 0.638 46 A CB -1.215 17.782 19.000 -0.005 0.000 0.823 46 A HN 1.053 nan 8.150 nan 0.000 0.451 47 E N -1.162 119.026 120.200 -0.020 0.000 2.216 47 E HA -0.155 4.203 4.350 0.012 0.000 0.192 47 E C 1.074 177.652 176.600 -0.037 0.000 0.988 47 E CA 0.821 57.205 56.400 -0.025 0.000 0.834 47 E CB -0.338 29.348 29.700 -0.023 0.000 0.772 47 E HN 0.470 nan 8.360 nan 0.000 0.479 48 D N 1.092 121.465 120.400 -0.045 0.000 2.116 48 D HA -0.171 4.477 4.640 0.012 0.000 0.193 48 D C 1.873 178.125 176.300 -0.081 0.000 0.998 48 D CA 1.311 55.267 54.000 -0.072 0.000 0.836 48 D CB -0.105 40.649 40.800 -0.077 0.000 0.951 48 D HN 0.249 nan 8.370 nan 0.000 0.449 49 M N 0.192 119.762 119.600 -0.050 0.000 2.267 49 M HA -0.114 4.373 4.480 0.012 0.000 0.263 49 M C 2.341 178.622 176.300 -0.032 0.000 1.063 49 M CA 0.691 55.971 55.300 -0.034 0.000 1.090 49 M CB -0.913 31.673 32.600 -0.023 0.000 1.392 49 M HN 0.093 nan 8.290 nan 0.000 0.422 50 L N -0.619 120.583 121.223 -0.034 0.000 2.131 50 L HA -0.161 4.186 4.340 0.012 0.000 0.210 50 L C 0.670 177.522 176.870 -0.029 0.000 1.092 50 L CA 0.929 55.754 54.840 -0.026 0.000 0.759 50 L CB -0.466 41.578 42.059 -0.024 0.000 0.903 50 L HN 0.360 nan 8.230 nan 0.000 0.435 51 N N -1.158 117.513 118.700 -0.048 0.000 2.884 51 N HA 0.178 4.925 4.740 0.012 0.000 0.211 51 N C -2.773 172.681 175.510 -0.094 0.000 1.442 51 N CA -0.908 52.111 53.050 -0.051 0.000 0.757 51 N CB 0.683 39.148 38.487 -0.036 0.000 1.461 51 N HN -0.176 nan 8.380 nan 0.000 0.557 52 P HA 0.287 nan 4.420 nan 0.000 0.278 52 P C -0.793 176.346 177.300 -0.268 0.000 1.238 52 P CA -0.305 62.604 63.100 -0.317 0.000 0.794 52 P CB 0.724 32.019 31.700 -0.676 0.000 0.955 53 N N 1.790 120.348 118.700 -0.236 0.000 2.564 53 N HA 0.106 4.853 4.740 0.012 0.000 0.248 53 N C 0.201 175.642 175.510 -0.116 0.000 0.986 53 N CA -0.263 52.717 53.050 -0.116 0.000 0.921 53 N CB 0.338 38.796 38.487 -0.048 0.000 1.136 53 N HN 0.244 nan 8.380 nan 0.000 0.509 54 Y N 2.118 122.439 120.300 0.035 0.000 2.274 54 Y HA -0.151 4.406 4.550 0.012 0.000 0.290 54 Y C 1.720 177.643 175.900 0.039 0.000 1.145 54 Y CA 1.240 59.366 58.100 0.043 0.000 1.203 54 Y CB 0.303 38.796 38.460 0.055 0.000 0.984 54 Y HN 0.538 nan 8.280 nan 0.000 0.533 55 E N -0.075 120.226 120.200 0.169 0.000 2.051 55 E HA -0.204 4.154 4.350 0.012 0.000 0.192 55 E C 1.736 178.379 176.600 0.072 0.000 0.991 55 E CA 1.607 58.072 56.400 0.109 0.000 0.799 55 E CB -0.395 29.353 29.700 0.080 0.000 0.748 55 E HN 0.416 nan 8.360 nan 0.000 0.449 56 D N -0.351 120.074 120.400 0.040 0.000 2.144 56 D HA -0.073 4.574 4.640 0.012 0.000 0.200 56 D C 1.637 177.941 176.300 0.007 0.000 0.978 56 D CA 0.737 54.746 54.000 0.014 0.000 0.833 56 D CB 0.073 40.869 40.800 -0.007 0.000 0.961 56 D HN 0.070 nan 8.370 nan 0.000 0.470 57 L N -0.216 121.006 121.223 -0.002 0.000 2.156 57 L HA -0.052 4.295 4.340 0.012 0.000 0.208 57 L C 2.157 179.042 176.870 0.026 0.000 1.095 57 L CA 0.314 55.147 54.840 -0.012 0.000 0.770 57 L CB -0.219 41.809 42.059 -0.051 0.000 0.914 57 L HN 0.184 nan 8.230 nan 0.000 0.439 58 L N -0.384 120.886 121.223 0.079 0.000 2.131 58 L HA -0.076 4.271 4.340 0.012 0.000 0.206 58 L C 2.186 179.117 176.870 0.102 0.000 1.087 58 L CA 1.297 56.203 54.840 0.111 0.000 0.767 58 L CB -0.226 41.932 42.059 0.165 0.000 0.917 58 L HN 0.066 nan 8.230 nan 0.000 0.441 59 I N -0.197 120.423 120.570 0.084 0.000 2.454 59 I HA -0.225 3.952 4.170 0.012 0.000 0.254 59 I C 2.229 178.375 176.117 0.048 0.000 1.156 59 I CA 1.325 62.670 61.300 0.076 0.000 1.433 59 I CB -0.310 37.721 38.000 0.051 0.000 1.082 59 I HN 0.227 nan 8.210 nan 0.000 0.432 60 R N 0.299 120.809 120.500 0.017 0.000 2.313 60 R HA 0.088 4.435 4.340 0.012 0.000 0.199 60 R C 0.170 176.438 176.300 -0.054 0.000 0.958 60 R CA 0.324 56.414 56.100 -0.017 0.000 1.047 60 R CB -0.043 30.240 30.300 -0.030 0.000 0.955 60 R HN 0.272 nan 8.270 nan 0.000 0.481 61 K N 0.591 120.958 120.400 -0.055 0.000 2.267 61 K HA 0.308 4.635 4.320 0.012 0.000 0.246 61 K C -0.181 176.357 176.600 -0.104 0.000 0.954 61 K CA -0.498 55.692 56.287 -0.162 0.000 0.824 61 K CB 2.172 34.503 32.500 -0.281 0.000 1.167 61 K HN -0.060 nan 8.250 nan 0.000 0.431 62 S N -0.029 115.533 115.700 -0.230 0.000 2.726 62 S HA 0.260 4.737 4.470 0.012 0.000 0.308 62 S C 0.675 175.219 174.600 -0.094 0.000 1.115 62 S CA -0.746 57.373 58.200 -0.134 0.000 0.965 62 S CB 1.078 64.008 63.200 -0.451 0.000 1.145 62 S HN 0.511 nan 8.310 nan 0.000 0.532 63 N N 1.435 120.233 118.700 0.163 0.000 2.137 63 N HA -0.167 4.581 4.740 0.012 0.000 0.190 63 N C 1.394 177.013 175.510 0.182 0.000 1.017 63 N CA 2.167 55.384 53.050 0.280 0.000 0.859 63 N CB -0.949 37.701 38.487 0.272 0.000 1.002 63 N HN 0.936 nan 8.380 nan 0.000 0.428 64 H N -1.975 117.148 119.070 0.088 0.000 2.547 64 H HA 0.344 4.907 4.556 0.012 0.000 0.266 64 H C 1.520 176.816 175.328 -0.054 0.000 0.988 64 H CA 0.438 56.501 56.048 0.024 0.000 1.147 64 H CB -0.077 29.689 29.762 0.005 0.000 1.365 64 H HN -0.028 nan 8.280 nan 0.000 0.589 65 S N 0.137 115.649 115.700 -0.313 0.000 2.447 65 S HA 0.008 4.485 4.470 0.012 0.000 0.233 65 S C -0.076 174.175 174.600 -0.581 0.000 1.006 65 S CA 0.437 58.336 58.200 -0.501 0.000 0.957 65 S CB -0.150 62.587 63.200 -0.773 0.000 0.773 65 S HN 0.260 nan 8.310 nan 0.000 0.507 66 F N 0.934 120.810 119.950 -0.123 0.000 2.443 66 F HA 0.608 5.142 4.527 0.012 0.000 0.335 66 F C -0.305 175.449 175.800 -0.078 0.000 1.104 66 F CA -1.274 56.660 58.000 -0.110 0.000 1.013 66 F CB 1.133 40.050 39.000 -0.137 0.000 1.136 66 F HN -0.098 nan 8.300 nan 0.000 0.470 67 L N 4.356 125.629 121.223 0.084 0.000 2.342 67 L HA 0.688 5.035 4.340 0.012 0.000 0.276 67 L C -1.390 175.476 176.870 -0.006 0.000 0.997 67 L CA -0.502 54.351 54.840 0.022 0.000 0.838 67 L CB 1.291 43.349 42.059 -0.003 0.000 1.224 67 L HN 0.373 nan 8.230 nan 0.000 0.416 68 V N 5.318 125.200 119.914 -0.053 0.000 2.370 68 V HA 0.499 4.626 4.120 0.012 0.000 0.283 68 V C -0.263 175.748 176.094 -0.139 0.000 1.023 68 V CA -0.474 61.755 62.300 -0.117 0.000 0.857 68 V CB 1.328 33.028 31.823 -0.206 0.000 0.985 68 V HN 0.759 nan 8.190 nan 0.000 0.443 69 Q N 3.300 123.035 119.800 -0.110 0.000 2.333 69 Q HA 0.755 5.102 4.340 0.012 0.000 0.267 69 Q C -0.492 175.453 176.000 -0.092 0.000 1.012 69 Q CA -0.632 55.115 55.803 -0.093 0.000 0.824 69 Q CB 2.623 31.335 28.738 -0.043 0.000 1.290 69 Q HN 0.821 nan 8.270 nan 0.000 0.449 70 A N 2.134 124.895 122.820 -0.098 0.000 2.316 70 A HA 0.692 5.020 4.320 0.012 0.000 0.324 70 A C 0.775 178.380 177.584 0.035 0.000 1.375 70 A CA 0.300 52.328 52.037 -0.015 0.000 0.882 70 A CB 0.132 19.121 19.000 -0.018 0.000 1.152 70 A HN 0.940 nan 8.150 nan 0.000 0.512 71 G N 2.850 111.678 108.800 0.046 0.000 2.620 71 G HA2 -0.379 3.588 3.960 0.012 0.000 0.315 71 G HA3 -0.379 3.588 3.960 0.012 0.000 0.315 71 G C 0.744 175.659 174.900 0.025 0.000 1.179 71 G CA 0.808 45.935 45.100 0.044 0.000 0.971 71 G HN 0.734 nan 8.290 nan 0.000 0.544 72 N N 0.229 118.943 118.700 0.024 0.000 2.254 72 N HA 0.251 4.998 4.740 0.012 0.000 0.190 72 N C 0.311 175.823 175.510 0.003 0.000 1.107 72 N CA 0.694 53.752 53.050 0.014 0.000 0.869 72 N CB 1.071 39.569 38.487 0.018 0.000 0.983 72 N HN 0.400 nan 8.380 nan 0.000 0.487 73 V N 2.230 122.144 119.914 -0.001 0.000 2.407 73 V HA 0.181 4.309 4.120 0.012 0.000 0.278 73 V C 0.233 176.291 176.094 -0.059 0.000 1.037 73 V CA -0.627 61.663 62.300 -0.018 0.000 0.900 73 V CB 1.668 33.492 31.823 0.001 0.000 0.983 73 V HN 0.065 nan 8.190 nan 0.000 0.459 74 Q N 4.664 124.430 119.800 -0.058 0.000 2.288 74 Q HA 0.470 4.817 4.340 0.012 0.000 0.258 74 Q C -0.907 175.024 176.000 -0.115 0.000 0.957 74 Q CA -0.216 55.538 55.803 -0.082 0.000 0.919 74 Q CB 1.408 30.116 28.738 -0.051 0.000 1.185 74 Q HN 0.580 nan 8.270 nan 0.000 0.408 75 L N 2.696 123.807 121.223 -0.186 0.000 2.307 75 L HA 0.439 4.786 4.340 0.012 0.000 0.282 75 L C 0.309 177.092 176.870 -0.144 0.000 1.051 75 L CA -0.574 54.131 54.840 -0.224 0.000 0.804 75 L CB 1.039 42.828 42.059 -0.450 0.000 1.197 75 L HN 0.465 nan 8.230 nan 0.000 0.431 76 R N 2.384 122.827 120.500 -0.094 0.000 2.267 76 R HA 0.348 4.695 4.340 0.012 0.000 0.319 76 R C -0.957 175.317 176.300 -0.045 0.000 1.067 76 R CA -0.500 55.572 56.100 -0.046 0.000 0.936 76 R CB 0.887 31.174 30.300 -0.020 0.000 1.006 76 R HN 0.420 nan 8.270 nan 0.000 0.452 77 V N 7.578 127.484 119.914 -0.014 0.000 2.583 77 V HA 0.118 4.246 4.120 0.012 0.000 0.287 77 V C 1.083 177.200 176.094 0.039 0.000 1.051 77 V CA -0.033 62.265 62.300 -0.003 0.000 1.010 77 V CB 1.249 33.090 31.823 0.030 0.000 0.988 77 V HN 0.837 nan 8.190 nan 0.000 0.478 78 I N 1.477 122.058 120.570 0.019 0.000 3.817 78 I HA 0.741 4.919 4.170 0.012 0.000 0.322 78 I C 0.220 176.339 176.117 0.004 0.000 1.512 78 I CA -0.163 61.152 61.300 0.026 0.000 1.066 78 I CB 0.775 38.780 38.000 0.009 0.000 1.336 78 I HN 0.691 nan 8.210 nan 0.000 0.539 79 G N 1.728 110.532 108.800 0.006 0.000 2.377 79 G HA2 0.437 4.404 3.960 0.012 0.000 0.297 79 G HA3 0.437 4.404 3.960 0.012 0.000 0.297 79 G C -1.753 173.117 174.900 -0.049 0.000 1.547 79 G CA -0.550 44.508 45.100 -0.069 0.000 0.833 79 G HN 0.616 nan 8.290 nan 0.000 0.583 80 H N -1.658 117.344 119.070 -0.112 0.000 3.129 80 H HA 0.766 5.329 4.556 0.012 0.000 0.342 80 H C -0.930 174.323 175.328 -0.124 0.000 1.092 80 H CA -0.337 55.600 56.048 -0.184 0.000 1.310 80 H CB 1.309 30.908 29.762 -0.271 0.000 1.932 80 H HN 1.158 nan 8.280 nan 0.000 0.507 81 S N 3.203 118.878 115.700 -0.043 0.000 2.599 81 S HA 0.556 5.034 4.470 0.012 0.000 0.287 81 S C -0.341 174.243 174.600 -0.026 0.000 1.105 81 S CA -1.124 57.058 58.200 -0.030 0.000 0.899 81 S CB 2.805 65.971 63.200 -0.057 0.000 1.100 81 S HN 0.721 nan 8.310 nan 0.000 0.482 82 M N 2.106 121.705 119.600 -0.001 0.000 2.157 82 M HA 0.393 4.881 4.480 0.012 0.000 0.354 82 M C -0.796 175.489 176.300 -0.024 0.000 1.170 82 M CA -0.189 55.101 55.300 -0.017 0.000 1.060 82 M CB 1.205 33.815 32.600 0.016 0.000 1.615 82 M HN 0.874 nan 8.290 nan 0.000 0.460 83 Q N 5.388 125.165 119.800 -0.038 0.000 2.381 83 Q HA 0.283 4.630 4.340 0.012 0.000 0.263 83 Q C -0.417 175.554 176.000 -0.049 0.000 1.030 83 Q CA -0.407 55.380 55.803 -0.027 0.000 0.772 83 Q CB 0.708 29.445 28.738 -0.002 0.000 1.232 83 Q HN 1.063 nan 8.270 nan 0.000 0.476 84 N N 1.348 120.021 118.700 -0.044 0.000 1.241 84 N HA -0.293 4.454 4.740 0.012 0.000 0.135 84 N C 0.152 175.610 175.510 -0.088 0.000 0.723 84 N CA 1.881 54.897 53.050 -0.057 0.000 0.950 84 N CB -1.155 37.288 38.487 -0.072 0.000 1.215 84 N HN 0.680 nan 8.380 nan 0.000 0.520 85 C N 0.949 120.182 119.300 -0.111 0.000 2.693 85 C HA 0.460 4.927 4.460 0.012 0.000 0.286 85 C C 0.496 175.430 174.990 -0.093 0.000 1.277 85 C CA -0.356 58.586 59.018 -0.127 0.000 1.705 85 C CB -1.435 26.255 27.740 -0.083 0.000 1.879 85 C HN 0.224 nan 8.230 nan 0.000 0.607 86 L N 0.313 121.471 121.223 -0.109 0.000 2.330 86 L HA 0.597 4.945 4.340 0.012 0.000 0.271 86 L C -0.249 176.549 176.870 -0.119 0.000 1.013 86 L CA -0.348 54.425 54.840 -0.110 0.000 0.816 86 L CB 1.092 43.102 42.059 -0.083 0.000 1.287 86 L HN 0.062 nan 8.230 nan 0.000 0.435 87 L N 3.416 124.547 121.223 -0.153 0.000 2.317 87 L HA 0.584 4.931 4.340 0.012 0.000 0.281 87 L C -0.337 176.395 176.870 -0.230 0.000 1.024 87 L CA -0.861 53.869 54.840 -0.183 0.000 0.810 87 L CB 1.246 43.162 42.059 -0.239 0.000 1.240 87 L HN 0.505 nan 8.230 nan 0.000 0.427 88 R N 4.963 125.311 120.500 -0.254 0.000 2.310 88 R HA 0.529 4.876 4.340 0.012 0.000 0.324 88 R C -1.182 174.916 176.300 -0.338 0.000 0.955 88 R CA -0.648 55.224 56.100 -0.379 0.000 0.830 88 R CB 1.323 31.421 30.300 -0.337 0.000 1.154 88 R HN 0.541 nan 8.270 nan 0.000 0.458 89 L N 2.996 123.994 121.223 -0.375 0.000 2.276 89 L HA 0.411 4.759 4.340 0.012 0.000 0.286 89 L C 0.481 177.213 176.870 -0.230 0.000 1.024 89 L CA -0.684 53.967 54.840 -0.315 0.000 0.826 89 L CB 1.312 43.148 42.059 -0.370 0.000 1.211 89 L HN 0.407 nan 8.230 nan 0.000 0.422 90 K N 3.541 123.846 120.400 -0.157 0.000 2.368 90 K HA 0.422 4.749 4.320 0.012 0.000 0.282 90 K C -0.536 176.016 176.600 -0.080 0.000 1.035 90 K CA -0.412 55.815 56.287 -0.100 0.000 0.973 90 K CB 1.036 33.494 32.500 -0.069 0.000 0.957 90 K HN 0.495 nan 8.250 nan 0.000 0.474 91 V N 0.832 120.712 119.914 -0.057 0.000 2.919 91 V HA 0.264 4.392 4.120 0.012 0.000 0.316 91 V C 0.541 176.632 176.094 -0.006 0.000 1.077 91 V CA -0.720 61.539 62.300 -0.068 0.000 0.977 91 V CB 1.712 33.428 31.823 -0.177 0.000 1.039 91 V HN 0.910 nan 8.190 nan 0.000 0.441 92 D N 0.115 120.507 120.400 -0.013 0.000 2.378 92 D HA 0.021 4.669 4.640 0.012 0.000 0.227 92 D C 0.482 176.816 176.300 0.056 0.000 1.012 92 D CA 0.430 54.441 54.000 0.017 0.000 0.905 92 D CB -0.041 40.763 40.800 0.006 0.000 0.895 92 D HN 0.631 nan 8.370 nan 0.000 0.532 93 T N -0.306 114.309 114.554 0.102 0.000 2.886 93 T HA 0.335 4.692 4.350 0.012 0.000 0.292 93 T C -0.875 174.049 174.700 0.373 0.000 1.012 93 T CA -0.669 61.554 62.100 0.205 0.000 0.982 93 T CB 2.026 71.032 68.868 0.230 0.000 1.018 93 T HN -0.117 nan 8.240 nan 0.000 0.451 94 S N 2.538 118.392 115.700 0.255 0.000 2.513 94 S HA 0.255 4.732 4.470 0.012 0.000 0.276 94 S C 0.308 174.930 174.600 0.036 0.000 1.254 94 S CA -0.659 57.645 58.200 0.174 0.000 1.053 94 S CB 0.148 63.385 63.200 0.063 0.000 0.958 94 S HN 0.628 nan 8.310 nan 0.000 0.491 95 N N 4.916 123.353 118.700 -0.438 0.000 2.427 95 N HA 0.154 4.901 4.740 0.012 0.000 0.269 95 N C -1.794 173.402 175.510 -0.524 0.000 1.235 95 N CA -1.750 50.592 53.050 -1.180 0.000 0.934 95 N CB 1.115 38.360 38.487 -2.070 0.000 1.121 95 N HN 0.301 nan 8.380 nan 0.000 0.480 96 P HA -0.082 nan 4.420 nan 0.000 0.222 96 P C 0.176 177.376 177.300 -0.168 0.000 1.147 96 P CA 1.327 64.330 63.100 -0.162 0.000 0.790 96 P CB 0.278 31.930 31.700 -0.081 0.000 0.780 97 K N -1.271 118.981 120.400 -0.246 0.000 2.387 97 K HA 0.124 4.451 4.320 0.012 0.000 0.198 97 K C 0.063 176.556 176.600 -0.178 0.000 1.022 97 K CA 0.023 56.204 56.287 -0.176 0.000 1.128 97 K CB -0.160 32.247 32.500 -0.155 0.000 0.853 97 K HN 0.036 nan 8.250 nan 0.000 0.523 98 T N 4.774 119.195 114.554 -0.221 0.000 2.792 98 T HA 0.027 4.384 4.350 0.012 0.000 0.286 98 T C -1.887 172.797 174.700 -0.027 0.000 0.970 98 T CA -0.751 61.260 62.100 -0.147 0.000 1.187 98 T CB 0.293 69.084 68.868 -0.128 0.000 0.915 98 T HN 0.188 nan 8.240 nan 0.000 0.529 99 P HA 0.280 nan 4.420 nan 0.000 0.276 99 P C -0.319 177.071 177.300 0.150 0.000 1.252 99 P CA -0.844 62.287 63.100 0.052 0.000 0.802 99 P CB 0.803 32.516 31.700 0.022 0.000 1.035 100 K N 1.724 122.168 120.400 0.073 0.000 2.451 100 K HA 0.093 4.421 4.320 0.012 0.000 0.280 100 K C -0.739 175.904 176.600 0.073 0.000 1.020 100 K CA 0.431 56.740 56.287 0.037 0.000 1.008 100 K CB -0.664 31.841 32.500 0.008 0.000 0.917 100 K HN 0.557 nan 8.250 nan 0.000 0.478 101 Y N -0.213 120.046 120.300 -0.070 0.000 2.638 101 Y HA 0.596 5.153 4.550 0.012 0.000 0.335 101 Y C -1.447 174.388 175.900 -0.108 0.000 1.155 101 Y CA -1.258 56.801 58.100 -0.068 0.000 1.046 101 Y CB 1.377 39.909 38.460 0.120 0.000 1.303 101 Y HN 0.524 nan 8.280 nan 0.000 0.460 102 K N 1.413 121.837 120.400 0.041 0.000 2.480 102 K HA 0.566 4.893 4.320 0.012 0.000 0.258 102 K C -1.955 174.807 176.600 0.270 0.000 0.990 102 K CA -0.888 55.362 56.287 -0.061 0.000 0.857 102 K CB 2.822 35.289 32.500 -0.056 0.000 1.384 102 K HN 0.645 nan 8.250 nan 0.000 0.446 103 F N 1.634 121.673 119.950 0.148 0.000 2.411 103 F HA 0.398 4.932 4.527 0.012 0.000 0.352 103 F C 0.158 175.989 175.800 0.052 0.000 1.123 103 F CA -1.233 56.835 58.000 0.112 0.000 1.044 103 F CB 1.982 41.011 39.000 0.047 0.000 1.135 103 F HN 0.173 nan 8.300 nan 0.000 0.461 104 V N 1.574 121.633 119.914 0.242 0.000 2.735 104 V HA 0.594 4.721 4.120 0.012 0.000 0.310 104 V C -0.772 175.393 176.094 0.118 0.000 1.061 104 V CA -1.170 61.210 62.300 0.133 0.000 0.913 104 V CB 1.914 33.785 31.823 0.080 0.000 1.005 104 V HN 0.866 nan 8.190 nan 0.000 0.428 105 R N 3.267 123.831 120.500 0.105 0.000 2.198 105 R HA 0.558 4.905 4.340 0.012 0.000 0.339 105 R C -0.685 175.735 176.300 0.200 0.000 1.020 105 R CA -0.643 55.547 56.100 0.150 0.000 0.864 105 R CB 0.913 31.252 30.300 0.064 0.000 1.105 105 R HN 0.839 nan 8.270 nan 0.000 0.463 106 I N 2.866 123.588 120.570 0.254 0.000 2.779 106 I HA -0.004 4.173 4.170 0.012 0.000 0.285 106 I C 0.119 176.336 176.117 0.168 0.000 1.134 106 I CA 0.397 61.767 61.300 0.118 0.000 1.398 106 I CB 1.175 39.144 38.000 -0.052 0.000 1.404 106 I HN 0.583 nan 8.210 nan 0.000 0.587 107 Q N 6.215 126.082 119.800 0.111 0.000 2.205 107 Q HA 0.449 4.796 4.340 0.012 0.000 0.249 107 Q C -2.260 173.796 176.000 0.092 0.000 0.948 107 Q CA -1.981 53.899 55.803 0.128 0.000 0.895 107 Q CB 0.555 29.360 28.738 0.111 0.000 1.249 107 Q HN 0.333 nan 8.270 nan 0.000 0.458 108 P HA 0.018 nan 4.420 nan 0.000 0.268 108 P C 0.651 177.966 177.300 0.026 0.000 1.208 108 P CA 1.091 64.216 63.100 0.042 0.000 0.777 108 P CB 0.384 32.090 31.700 0.011 0.000 0.875 109 G N 0.415 109.212 108.800 -0.006 0.000 2.304 109 G HA2 -0.261 3.707 3.960 0.012 0.000 0.252 109 G HA3 -0.261 3.707 3.960 0.012 0.000 0.252 109 G C 0.172 175.073 174.900 0.001 0.000 1.014 109 G CA -0.154 44.936 45.100 -0.016 0.000 0.619 109 G HN 0.599 nan 8.290 nan 0.000 0.525 110 Q N 1.179 120.998 119.800 0.030 0.000 2.368 110 Q HA 0.513 4.860 4.340 0.012 0.000 0.237 110 Q C 0.673 176.713 176.000 0.066 0.000 0.987 110 Q CA 0.648 56.480 55.803 0.049 0.000 0.896 110 Q CB 0.953 29.725 28.738 0.057 0.000 1.241 110 Q HN 0.577 nan 8.270 nan 0.000 0.485 111 T N -1.448 113.138 114.554 0.052 0.000 2.950 111 T HA 0.804 5.161 4.350 0.012 0.000 0.288 111 T C -0.564 174.215 174.700 0.130 0.000 1.035 111 T CA -0.745 61.337 62.100 -0.031 0.000 1.028 111 T CB 0.856 69.644 68.868 -0.133 0.000 1.109 111 T HN 0.547 nan 8.240 nan 0.000 0.514 112 F N -2.204 117.654 119.950 -0.153 0.000 2.741 112 F HA 0.721 5.256 4.527 0.013 0.000 0.311 112 F C -0.888 174.746 175.800 -0.276 0.000 1.149 112 F CA -1.324 56.571 58.000 -0.176 0.000 0.930 112 F CB 0.877 39.780 39.000 -0.162 0.000 1.312 112 F HN 0.571 nan 8.300 nan 0.000 0.450 113 S N 0.986 116.519 115.700 -0.277 0.000 2.562 113 S HA 0.698 5.175 4.470 0.012 0.000 0.275 113 S C -0.693 173.655 174.600 -0.421 0.000 1.281 113 S CA -0.675 57.209 58.200 -0.527 0.000 1.045 113 S CB 1.623 64.339 63.200 -0.805 0.000 0.962 113 S HN 0.526 nan 8.310 nan 0.000 0.503 114 V N 3.663 123.313 119.914 -0.440 0.000 2.448 114 V HA 0.384 4.511 4.120 0.012 0.000 0.295 114 V C -0.619 175.343 176.094 -0.219 0.000 1.025 114 V CA -0.733 61.397 62.300 -0.283 0.000 0.859 114 V CB 1.495 32.911 31.823 -0.680 0.000 0.988 114 V HN 0.690 nan 8.190 nan 0.000 0.431 115 L N 5.482 126.805 121.223 0.167 0.000 2.287 115 L HA 0.727 5.074 4.340 0.012 0.000 0.280 115 L C 0.611 177.544 176.870 0.105 0.000 1.055 115 L CA -0.074 54.856 54.840 0.150 0.000 0.863 115 L CB 0.605 42.808 42.059 0.239 0.000 1.245 115 L HN 0.752 nan 8.230 nan 0.000 0.432 116 A N 4.695 127.545 122.820 0.051 0.000 2.454 116 A HA 0.508 4.835 4.320 0.012 0.000 0.260 116 A C -0.233 177.396 177.584 0.075 0.000 1.106 116 A CA -0.212 51.886 52.037 0.102 0.000 0.780 116 A CB -0.234 18.850 19.000 0.139 0.000 1.044 116 A HN 0.791 nan 8.150 nan 0.000 0.498 117 C N 1.460 120.705 119.300 -0.092 0.000 2.634 117 C HA 0.761 5.229 4.460 0.012 0.000 0.313 117 C C -0.898 173.818 174.990 -0.457 0.000 1.198 117 C CA -0.640 58.321 59.018 -0.096 0.000 1.605 117 C CB 0.693 28.420 27.740 -0.022 0.000 2.196 117 C HN 0.796 nan 8.230 nan 0.000 0.486 118 Y N 0.444 120.804 120.300 0.100 0.000 2.442 118 Y HA 0.345 4.902 4.550 0.012 0.000 0.344 118 Y C 0.644 176.582 175.900 0.064 0.000 0.976 118 Y CA -0.607 57.546 58.100 0.088 0.000 1.040 118 Y CB 0.922 39.434 38.460 0.086 0.000 1.228 118 Y HN 0.899 nan 8.280 nan 0.000 0.451 119 N N 1.275 120.073 118.700 0.163 0.000 2.708 119 N HA -0.235 4.512 4.740 0.012 0.000 0.249 119 N C 0.947 176.500 175.510 0.072 0.000 1.097 119 N CA 0.982 54.094 53.050 0.103 0.000 0.710 119 N CB -0.879 37.674 38.487 0.110 0.000 1.032 119 N HN 1.221 nan 8.380 nan 0.000 0.551 120 G N -2.025 106.808 108.800 0.055 0.000 2.162 120 G HA2 -0.339 3.628 3.960 0.012 0.000 0.260 120 G HA3 -0.339 3.628 3.960 0.012 0.000 0.260 120 G C -0.068 174.871 174.900 0.065 0.000 0.976 120 G CA 0.461 45.587 45.100 0.044 0.000 0.655 120 G HN 0.524 nan 8.290 nan 0.000 0.533 121 S N 1.834 117.588 115.700 0.091 0.000 2.438 121 S HA 0.579 5.056 4.470 0.012 0.000 0.316 121 S C -2.359 172.313 174.600 0.121 0.000 1.084 121 S CA -1.107 57.153 58.200 0.100 0.000 1.107 121 S CB 2.298 65.560 63.200 0.103 0.000 0.981 121 S HN 0.151 nan 8.310 nan 0.000 0.466 122 P HA 0.064 nan 4.420 nan 0.000 0.264 122 P C 0.496 177.878 177.300 0.137 0.000 1.193 122 P CA 0.144 63.309 63.100 0.108 0.000 0.763 122 P CB 0.649 32.400 31.700 0.084 0.000 0.810 123 S N 2.128 117.934 115.700 0.177 0.000 2.554 123 S HA 0.454 4.932 4.470 0.012 0.000 0.227 123 S C 0.660 175.348 174.600 0.147 0.000 1.050 123 S CA 0.428 58.738 58.200 0.184 0.000 0.927 123 S CB 0.067 63.439 63.200 0.288 0.000 0.859 123 S HN 0.569 nan 8.310 nan 0.000 0.494 124 G N 0.105 108.994 108.800 0.149 0.000 2.547 124 G HA2 0.506 4.474 3.960 0.012 0.000 0.291 124 G HA3 0.506 4.474 3.960 0.012 0.000 0.291 124 G C -2.168 172.802 174.900 0.116 0.000 1.471 124 G CA -0.061 45.118 45.100 0.132 0.000 0.798 124 G HN 0.803 nan 8.290 nan 0.000 0.504 125 V N 0.921 120.896 119.914 0.102 0.000 2.709 125 V HA 0.934 5.061 4.120 0.012 0.000 0.308 125 V C -1.426 174.690 176.094 0.037 0.000 1.062 125 V CA -0.799 61.510 62.300 0.015 0.000 0.901 125 V CB 1.442 33.305 31.823 0.066 0.000 1.003 125 V HN 1.485 nan 8.190 nan 0.000 0.425 126 Y N 2.714 122.957 120.300 -0.095 0.000 2.638 126 Y HA 0.809 5.367 4.550 0.013 0.000 0.335 126 Y C -0.865 174.892 175.900 -0.238 0.000 1.155 126 Y CA -1.275 56.727 58.100 -0.163 0.000 1.046 126 Y CB 1.446 39.794 38.460 -0.188 0.000 1.303 126 Y HN 0.592 nan 8.280 nan 0.000 0.460 127 Q N 1.510 121.253 119.800 -0.094 0.000 2.222 127 Q HA 0.758 5.106 4.340 0.012 0.000 0.252 127 Q C -0.786 175.049 176.000 -0.275 0.000 0.926 127 Q CA -0.216 55.425 55.803 -0.269 0.000 0.899 127 Q CB 1.506 30.074 28.738 -0.283 0.000 1.250 127 Q HN 1.051 nan 8.270 nan 0.000 0.441 128 C N 0.219 119.216 119.300 -0.505 0.000 3.321 128 C HA 1.022 5.489 4.460 0.012 0.000 0.329 128 C C -1.034 173.561 174.990 -0.660 0.000 1.394 128 C CA -0.678 58.033 59.018 -0.513 0.000 1.291 128 C CB 0.856 28.346 27.740 -0.417 0.000 1.606 128 C HN 0.963 nan 8.230 nan 0.000 0.463 129 A N 1.204 123.754 122.820 -0.450 0.000 2.355 129 A HA 0.793 5.120 4.320 0.012 0.000 0.324 129 A C -0.428 177.045 177.584 -0.185 0.000 1.117 129 A CA -0.445 51.410 52.037 -0.304 0.000 0.785 129 A CB 1.123 19.997 19.000 -0.210 0.000 1.254 129 A HN 1.473 nan 8.150 nan 0.000 0.453 130 M N 3.121 122.712 119.600 -0.015 0.000 2.292 130 M HA 0.207 4.694 4.480 0.012 0.000 0.342 130 M C 0.412 176.696 176.300 -0.027 0.000 1.538 130 M CA 0.040 55.358 55.300 0.030 0.000 1.163 130 M CB -0.333 32.286 32.600 0.033 0.000 1.823 130 M HN 0.621 nan 8.290 nan 0.000 0.462 131 R N 5.642 126.124 120.500 -0.029 0.000 2.738 131 R HA 0.137 4.484 4.340 0.012 0.000 0.268 131 R C -1.716 174.525 176.300 -0.098 0.000 1.062 131 R CA -1.248 54.819 56.100 -0.055 0.000 1.158 131 R CB -0.446 29.838 30.300 -0.026 0.000 1.046 131 R HN 0.471 nan 8.270 nan 0.000 0.493 132 P HA -0.151 nan 4.420 nan 0.000 0.216 132 P C 0.545 177.641 177.300 -0.340 0.000 1.150 132 P CA 1.402 64.392 63.100 -0.184 0.000 0.843 132 P CB 0.067 31.706 31.700 -0.101 0.000 0.787 133 N N -1.352 117.247 118.700 -0.169 0.000 2.485 133 N HA -0.144 4.603 4.740 0.012 0.000 0.199 133 N C 0.097 175.659 175.510 0.087 0.000 1.236 133 N CA 0.194 53.203 53.050 -0.068 0.000 0.852 133 N CB -1.477 37.056 38.487 0.077 0.000 1.018 133 N HN 0.289 nan 8.380 nan 0.000 0.457 134 H N -2.454 116.735 119.070 0.198 0.000 3.211 134 H HA -0.163 4.400 4.556 0.013 0.000 0.240 134 H C -0.242 175.316 175.328 0.385 0.000 1.148 134 H CA 1.345 57.566 56.048 0.289 0.000 1.160 134 H CB -2.655 27.302 29.762 0.325 0.000 1.232 134 H HN 0.649 nan 8.280 nan 0.000 0.321 135 T N -0.789 113.969 114.554 0.339 0.000 2.944 135 T HA 0.692 5.049 4.350 0.012 0.000 0.284 135 T C 0.851 175.645 174.700 0.156 0.000 1.010 135 T CA -0.642 61.613 62.100 0.258 0.000 1.025 135 T CB 2.661 71.621 68.868 0.153 0.000 1.079 135 T HN 0.384 nan 8.240 nan 0.000 0.516 136 I N -1.724 118.941 120.570 0.159 0.000 2.603 136 I HA 0.585 4.763 4.170 0.012 0.000 0.300 136 I C -0.408 175.782 176.117 0.123 0.000 1.017 136 I CA -1.346 59.998 61.300 0.074 0.000 1.098 136 I CB 1.906 39.900 38.000 -0.010 0.000 1.279 136 I HN 0.504 nan 8.210 nan 0.000 0.437 137 K N 4.738 125.157 120.400 0.032 0.000 2.180 137 K HA 0.388 4.716 4.320 0.012 0.000 0.250 137 K C 0.248 176.874 176.600 0.043 0.000 1.135 137 K CA -0.263 56.044 56.287 0.034 0.000 1.037 137 K CB 0.785 33.253 32.500 -0.053 0.000 1.624 137 K HN 0.909 nan 8.250 nan 0.000 0.382 138 G N -0.002 108.959 108.800 0.268 0.000 2.568 138 G HA2 0.220 4.187 3.960 0.012 0.000 0.293 138 G HA3 0.220 4.187 3.960 0.012 0.000 0.293 138 G C -0.898 173.899 174.900 -0.173 0.000 1.347 138 G CA -0.467 44.636 45.100 0.005 0.000 1.039 138 G HN 0.282 nan 8.290 nan 0.000 0.523 139 S N -0.527 114.789 115.700 -0.640 0.000 2.664 139 S HA 0.668 5.145 4.470 0.012 0.000 0.262 139 S C -1.521 172.725 174.600 -0.589 0.000 1.229 139 S CA -0.682 57.226 58.200 -0.486 0.000 1.151 139 S CB -0.363 62.468 63.200 -0.616 0.000 1.054 139 S HN 0.319 nan 8.310 nan 0.000 0.483 140 F N 3.747 123.637 119.950 -0.100 0.000 2.569 140 F HA 0.604 5.139 4.527 0.012 0.000 0.312 140 F C -0.107 175.803 175.800 0.184 0.000 1.109 140 F CA -0.870 57.109 58.000 -0.035 0.000 0.919 140 F CB 1.711 40.467 39.000 -0.406 0.000 1.211 140 F HN 0.278 nan 8.300 nan 0.000 0.446 141 L N 1.226 122.768 121.223 0.532 0.000 2.260 141 L HA 0.506 4.853 4.340 0.012 0.000 0.265 141 L C -0.244 176.910 176.870 0.474 0.000 1.015 141 L CA -1.439 53.644 54.840 0.405 0.000 0.826 141 L CB 0.912 43.101 42.059 0.216 0.000 1.373 141 L HN 0.487 nan 8.230 nan 0.000 0.450 142 N N 1.113 120.002 118.700 0.315 0.000 2.356 142 N HA 0.079 4.826 4.740 0.012 0.000 0.252 142 N C 0.857 176.594 175.510 0.378 0.000 1.241 142 N CA 1.338 54.551 53.050 0.271 0.000 0.861 142 N CB 0.673 39.262 38.487 0.170 0.000 1.075 142 N HN 0.894 nan 8.380 nan 0.000 0.461 143 G N 0.220 109.189 108.800 0.282 0.000 2.175 143 G HA2 -0.326 3.641 3.960 0.012 0.000 0.244 143 G HA3 -0.326 3.641 3.960 0.012 0.000 0.244 143 G C 0.839 175.787 174.900 0.080 0.000 0.982 143 G CA 0.583 45.834 45.100 0.253 0.000 0.641 143 G HN 0.680 nan 8.290 nan 0.000 0.527 144 S N -1.099 114.628 115.700 0.045 0.000 2.562 144 S HA 0.252 4.729 4.470 0.012 0.000 0.221 144 S C 1.302 175.899 174.600 -0.005 0.000 0.975 144 S CA 0.555 58.650 58.200 -0.175 0.000 0.918 144 S CB -0.183 63.081 63.200 0.107 0.000 0.772 144 S HN 0.835 nan 8.310 nan 0.000 0.531 145 C N 2.490 121.799 119.300 0.015 0.000 2.563 145 C HA 0.514 4.982 4.460 0.012 0.000 0.411 145 C C 1.940 176.839 174.990 -0.152 0.000 1.386 145 C CA 0.759 59.716 59.018 -0.103 0.000 1.703 145 C CB -0.713 26.998 27.740 -0.048 0.000 2.596 145 C HN 0.929 nan 8.230 nan 0.000 0.605 146 G N 2.917 111.583 108.800 -0.224 0.000 2.234 146 G HA2 -0.219 3.748 3.960 0.012 0.000 0.235 146 G HA3 -0.219 3.748 3.960 0.012 0.000 0.235 146 G C 0.292 175.139 174.900 -0.089 0.000 0.997 146 G CA 0.198 45.178 45.100 -0.200 0.000 0.623 146 G HN 0.779 nan 8.290 nan 0.000 0.514 147 S N 0.242 115.939 115.700 -0.006 0.000 2.558 147 S HA 0.453 4.930 4.470 0.012 0.000 0.288 147 S C 0.685 175.393 174.600 0.179 0.000 1.318 147 S CA 0.361 58.627 58.200 0.110 0.000 1.056 147 S CB 1.624 64.972 63.200 0.247 0.000 0.853 147 S HN 1.673 nan 8.310 nan 0.000 0.505 148 V N 0.326 120.381 119.914 0.234 0.000 3.019 148 V HA 1.036 5.163 4.120 0.012 0.000 0.317 148 V C 0.259 176.671 176.094 0.530 0.000 1.094 148 V CA -0.802 61.692 62.300 0.323 0.000 1.000 148 V CB 1.622 33.582 31.823 0.228 0.000 1.060 148 V HN 0.841 nan 8.190 nan 0.000 0.443 149 G N 1.600 110.744 108.800 0.573 0.000 2.448 149 G HA2 0.849 4.817 3.960 0.012 0.000 0.324 149 G HA3 0.849 4.817 3.960 0.012 0.000 0.324 149 G C -1.260 173.921 174.900 0.468 0.000 1.203 149 G CA -0.648 44.788 45.100 0.560 0.000 0.954 149 G HN 1.572 nan 8.290 nan 0.000 0.480 150 F N -0.673 119.378 119.950 0.169 0.000 2.713 150 F HA 0.628 5.163 4.527 0.013 0.000 0.311 150 F C -1.022 174.772 175.800 -0.011 0.000 1.141 150 F CA -1.539 56.434 58.000 -0.044 0.000 0.939 150 F CB 1.387 40.232 39.000 -0.257 0.000 1.325 150 F HN 0.335 nan 8.300 nan 0.000 0.453 151 N N 1.003 119.618 118.700 -0.142 0.000 2.381 151 N HA 0.668 5.416 4.740 0.012 0.000 0.294 151 N C -1.560 173.549 175.510 -0.667 0.000 1.216 151 N CA -0.596 52.195 53.050 -0.431 0.000 0.803 151 N CB 2.836 41.173 38.487 -0.249 0.000 1.372 151 N HN 0.617 nan 8.380 nan 0.000 0.500 152 I N 0.915 120.613 120.570 -1.453 0.000 2.436 152 I HA 0.286 4.463 4.170 0.012 0.000 0.289 152 I C -1.109 174.618 176.117 -0.650 0.000 1.010 152 I CA -0.667 60.104 61.300 -0.882 0.000 1.098 152 I CB 1.801 39.422 38.000 -0.632 0.000 1.266 152 I HN 0.289 nan 8.210 nan 0.000 0.434 153 D N 6.045 126.157 120.400 -0.480 0.000 2.492 153 D HA 0.454 5.101 4.640 0.012 0.000 0.248 153 D C 0.065 176.006 176.300 -0.598 0.000 1.101 153 D CA -0.192 53.603 54.000 -0.341 0.000 0.840 153 D CB 1.143 41.779 40.800 -0.274 0.000 1.209 153 D HN 0.572 nan 8.370 nan 0.000 0.524 154 Y N 1.587 121.896 120.300 0.014 0.000 2.767 154 Y HA -0.478 4.079 4.550 0.012 0.000 0.473 154 Y C 1.098 176.994 175.900 -0.006 0.000 1.106 154 Y CA 1.942 60.051 58.100 0.014 0.000 2.834 154 Y CB -1.223 37.243 38.460 0.010 0.000 1.131 154 Y HN 0.430 nan 8.280 nan 0.000 0.614 155 D N 0.322 120.776 120.400 0.091 0.000 2.395 155 D HA 0.189 4.836 4.640 0.012 0.000 0.213 155 D C -0.112 176.080 176.300 -0.179 0.000 1.110 155 D CA 0.399 54.403 54.000 0.006 0.000 0.835 155 D CB -0.143 40.737 40.800 0.134 0.000 0.965 155 D HN 0.646 nan 8.370 nan 0.000 0.505 156 C N 1.659 120.634 119.300 -0.541 0.000 2.239 156 C HA 0.529 4.996 4.460 0.012 0.000 0.325 156 C C 0.116 174.864 174.990 -0.404 0.000 1.231 156 C CA -0.581 58.151 59.018 -0.477 0.000 1.652 156 C CB -0.387 26.928 27.740 -0.708 0.000 2.284 156 C HN 0.124 nan 8.230 nan 0.000 0.499 157 V N 7.294 127.037 119.914 -0.285 0.000 2.439 157 V HA 0.186 4.313 4.120 0.012 0.000 0.271 157 V C 0.707 176.576 176.094 -0.374 0.000 1.040 157 V CA 0.492 62.550 62.300 -0.403 0.000 1.002 157 V CB 1.081 32.549 31.823 -0.591 0.000 1.000 157 V HN 0.956 nan 8.190 nan 0.000 0.477 158 S N 6.146 121.650 115.700 -0.326 0.000 2.415 158 S HA 0.504 4.981 4.470 0.012 0.000 0.313 158 S C -0.312 174.217 174.600 -0.119 0.000 1.067 158 S CA -0.346 57.763 58.200 -0.152 0.000 1.099 158 S CB -0.199 62.927 63.200 -0.123 0.000 0.991 158 S HN 0.446 nan 8.310 nan 0.000 0.491 159 F N 1.964 122.023 119.950 0.182 0.000 2.456 159 F HA 0.214 4.748 4.527 0.012 0.000 0.358 159 F C 1.556 177.395 175.800 0.065 0.000 1.095 159 F CA -0.741 57.346 58.000 0.145 0.000 1.216 159 F CB 0.458 39.530 39.000 0.120 0.000 1.125 159 F HN 0.705 nan 8.300 nan 0.000 0.549 160 C N 1.517 120.909 119.300 0.155 0.000 3.931 160 C HA 0.418 4.885 4.460 0.012 0.000 0.378 160 C C -0.507 174.519 174.990 0.060 0.000 1.554 160 C CA -0.695 58.342 59.018 0.031 0.000 1.926 160 C CB -1.075 26.589 27.740 -0.126 0.000 2.837 160 C HN 0.716 nan 8.230 nan 0.000 0.701 161 Y N 1.291 121.525 120.300 -0.111 0.000 2.513 161 Y HA 0.692 5.250 4.550 0.013 0.000 0.340 161 Y C -1.052 174.868 175.900 0.034 0.000 1.055 161 Y CA -1.025 57.050 58.100 -0.042 0.000 1.020 161 Y CB 1.610 39.920 38.460 -0.250 0.000 1.301 161 Y HN 0.297 nan 8.280 nan 0.000 0.453 162 M N 5.704 124.966 119.600 -0.563 0.000 2.326 162 M HA 0.355 4.842 4.480 0.012 0.000 0.306 162 M C -1.910 173.988 176.300 -0.670 0.000 1.054 162 M CA -0.799 54.241 55.300 -0.434 0.000 0.922 162 M CB 1.109 33.529 32.600 -0.300 0.000 1.632 162 M HN 0.927 nan 8.290 nan 0.000 0.436 163 H N 3.115 121.922 119.070 -0.437 0.000 2.646 163 H HA 0.293 4.856 4.556 0.012 0.000 0.325 163 H C -0.262 174.954 175.328 -0.186 0.000 1.075 163 H CA 0.889 56.756 56.048 -0.301 0.000 1.421 163 H CB 0.567 30.088 29.762 -0.401 0.000 1.461 163 H HN 0.749 nan 8.280 nan 0.000 0.525 164 H N 4.364 123.048 119.070 -0.644 0.000 2.657 164 H HA 0.169 4.732 4.556 0.012 0.000 0.262 164 H C 0.232 175.352 175.328 -0.346 0.000 0.965 164 H CA 0.611 56.468 56.048 -0.317 0.000 1.184 164 H CB 0.801 30.539 29.762 -0.040 0.000 1.443 164 H HN 0.601 nan 8.280 nan 0.000 0.462 165 M N -0.334 119.072 119.600 -0.324 0.000 2.732 165 M HA 0.402 4.889 4.480 0.012 0.000 0.272 165 M C -1.838 174.559 176.300 0.161 0.000 1.203 165 M CA -0.802 54.453 55.300 -0.074 0.000 0.841 165 M CB 3.487 36.106 32.600 0.031 0.000 1.685 165 M HN -0.138 nan 8.290 nan 0.000 0.492 166 E N 1.376 121.679 120.200 0.171 0.000 2.183 166 E HA 0.727 5.084 4.350 0.012 0.000 0.271 166 E C -1.795 174.800 176.600 -0.008 0.000 0.919 166 E CA -0.744 55.751 56.400 0.158 0.000 0.781 166 E CB 2.118 31.955 29.700 0.227 0.000 1.140 166 E HN 0.711 nan 8.360 nan 0.000 0.402 167 L N 4.780 125.944 121.223 -0.098 0.000 2.387 167 L HA 0.349 4.696 4.340 0.012 0.000 0.266 167 L C -1.636 175.193 176.870 -0.069 0.000 1.059 167 L CA -2.051 52.724 54.840 -0.108 0.000 0.801 167 L CB 0.769 42.725 42.059 -0.172 0.000 1.223 167 L HN 0.542 nan 8.230 nan 0.000 0.456 168 P HA -0.151 nan 4.420 nan 0.000 0.218 168 P C 1.112 178.395 177.300 -0.027 0.000 1.146 168 P CA 1.221 64.308 63.100 -0.022 0.000 0.813 168 P CB -0.044 31.651 31.700 -0.007 0.000 0.778 169 T N -5.636 108.894 114.554 -0.040 0.000 3.129 169 T HA 0.324 4.681 4.350 0.012 0.000 0.251 169 T C 1.499 176.159 174.700 -0.066 0.000 1.117 169 T CA 0.403 62.480 62.100 -0.040 0.000 1.034 169 T CB -0.791 68.059 68.868 -0.029 0.000 0.968 169 T HN 0.241 nan 8.240 nan 0.000 0.526 170 G N 0.976 109.718 108.800 -0.098 0.000 2.159 170 G HA2 -0.236 3.731 3.960 0.012 0.000 0.256 170 G HA3 -0.236 3.731 3.960 0.012 0.000 0.256 170 G C 0.176 174.883 174.900 -0.322 0.000 0.977 170 G CA 0.164 45.178 45.100 -0.142 0.000 0.652 170 G HN 1.321 nan 8.290 nan 0.000 0.531 171 V N -2.865 116.869 119.914 -0.301 0.000 3.234 171 V HA 0.934 5.061 4.120 0.012 0.000 0.317 171 V C 0.272 176.093 176.094 -0.455 0.000 1.081 171 V CA -1.151 60.943 62.300 -0.342 0.000 1.037 171 V CB 1.340 33.099 31.823 -0.106 0.000 1.148 171 V HN 0.344 nan 8.190 nan 0.000 0.453 172 H N 0.048 119.208 119.070 0.151 0.000 2.679 172 H HA 0.897 5.460 4.556 0.012 0.000 0.367 172 H C -0.157 175.326 175.328 0.258 0.000 1.162 172 H CA 0.153 56.359 56.048 0.264 0.000 1.181 172 H CB 1.922 31.933 29.762 0.416 0.000 1.693 172 H HN 1.169 nan 8.280 nan 0.000 0.538 173 A N 1.310 124.386 122.820 0.426 0.000 2.475 173 A HA 0.841 5.169 4.320 0.012 0.000 0.301 173 A C -0.322 177.561 177.584 0.498 0.000 1.059 173 A CA 0.014 52.286 52.037 0.393 0.000 0.710 173 A CB 1.589 20.580 19.000 -0.014 0.000 1.288 173 A HN 0.901 nan 8.150 nan 0.000 0.408 174 G N -0.523 108.553 108.800 0.461 0.000 2.561 174 G HA2 0.755 4.722 3.960 0.012 0.000 0.310 174 G HA3 0.755 4.722 3.960 0.012 0.000 0.310 174 G C -0.517 174.082 174.900 -0.502 0.000 1.292 174 G CA 0.357 45.330 45.100 -0.213 0.000 0.811 174 G HN 1.600 nan 8.290 nan 0.000 0.482 175 T N -1.665 112.404 114.554 -0.808 0.000 2.926 175 T HA 0.651 5.009 4.350 0.012 0.000 0.289 175 T C -0.283 174.153 174.700 -0.440 0.000 1.054 175 T CA -0.050 61.598 62.100 -0.754 0.000 1.015 175 T CB 1.909 70.210 68.868 -0.945 0.000 1.167 175 T HN 0.795 nan 8.240 nan 0.000 0.526 176 D N 0.471 120.536 120.400 -0.559 0.000 2.398 176 D HA 0.102 4.749 4.640 0.012 0.000 0.264 176 D C 0.910 176.991 176.300 -0.366 0.000 1.263 176 D CA -0.938 52.868 54.000 -0.324 0.000 1.037 176 D CB 0.150 40.750 40.800 -0.333 0.000 1.101 176 D HN 0.305 nan 8.370 nan 0.000 0.551 177 L N -0.467 120.500 121.223 -0.426 0.000 2.645 177 L HA 0.125 4.472 4.340 0.012 0.000 0.234 177 L C 0.881 177.383 176.870 -0.614 0.000 1.165 177 L CA 0.739 55.127 54.840 -0.755 0.000 0.944 177 L CB -1.116 40.037 42.059 -1.509 0.000 1.149 177 L HN 0.499 nan 8.230 nan 0.000 0.446 178 E N -0.751 119.256 120.200 -0.322 0.000 2.498 178 E HA 0.196 4.553 4.350 0.012 0.000 0.203 178 E C 1.230 177.732 176.600 -0.163 0.000 1.013 178 E CA 0.393 56.698 56.400 -0.158 0.000 0.927 178 E CB 0.578 30.232 29.700 -0.077 0.000 1.012 178 E HN 0.418 nan 8.360 nan 0.000 0.482 179 G N 2.668 111.321 108.800 -0.246 0.000 2.136 179 G HA2 -0.299 3.669 3.960 0.012 0.000 0.242 179 G HA3 -0.299 3.669 3.960 0.012 0.000 0.242 179 G C 0.200 174.925 174.900 -0.292 0.000 0.989 179 G CA 0.453 45.398 45.100 -0.258 0.000 0.682 179 G HN 0.107 nan 8.290 nan 0.000 0.522 180 K N 0.707 120.927 120.400 -0.300 0.000 2.248 180 K HA 0.646 4.973 4.320 0.012 0.000 0.281 180 K C 0.142 176.520 176.600 -0.368 0.000 1.054 180 K CA -1.247 54.889 56.287 -0.251 0.000 0.903 180 K CB -0.141 32.238 32.500 -0.201 0.000 1.077 180 K HN -0.001 nan 8.250 nan 0.000 0.474 181 F N 3.754 123.533 119.950 -0.285 0.000 2.595 181 F HA 0.056 4.590 4.527 0.012 0.000 0.359 181 F C 0.252 175.911 175.800 -0.234 0.000 1.147 181 F CA 0.608 58.470 58.000 -0.229 0.000 1.341 181 F CB 0.330 39.273 39.000 -0.095 0.000 1.104 181 F HN 0.451 nan 8.300 nan 0.000 0.603 182 Y N 2.099 122.535 120.300 0.227 0.000 2.359 182 Y HA 0.445 5.003 4.550 0.013 0.000 0.334 182 Y C 0.822 176.877 175.900 0.258 0.000 1.058 182 Y CA 0.175 58.411 58.100 0.227 0.000 1.244 182 Y CB 0.406 39.065 38.460 0.331 0.000 1.187 182 Y HN 0.845 nan 8.280 nan 0.000 0.510 183 G N 4.155 112.929 108.800 -0.044 0.000 2.757 183 G HA2 -0.167 3.800 3.960 0.012 0.000 0.638 183 G HA3 -0.167 3.800 3.960 0.012 0.000 0.638 183 G C -2.605 172.004 174.900 -0.485 0.000 1.344 183 G CA -1.025 43.843 45.100 -0.387 0.000 0.855 183 G HN 0.479 nan 8.290 nan 0.000 0.537 184 P HA 0.367 nan 4.420 nan 0.000 0.249 184 P C -0.102 176.841 177.300 -0.595 0.000 1.544 184 P CA -0.092 62.659 63.100 -0.581 0.000 0.932 184 P CB -0.285 31.130 31.700 -0.475 0.000 1.524 185 F N 0.520 120.339 119.950 -0.218 0.000 2.378 185 F HA 0.424 4.958 4.527 0.012 0.000 0.325 185 F C 1.078 176.379 175.800 -0.831 0.000 1.097 185 F CA -1.349 56.396 58.000 -0.424 0.000 1.079 185 F CB 0.688 39.470 39.000 -0.364 0.000 1.240 185 F HN -0.252 nan 8.300 nan 0.000 0.519 186 V N -1.598 118.012 119.914 -0.507 0.000 2.914 186 V HA 0.544 4.672 4.120 0.012 0.000 0.314 186 V C -0.974 174.909 176.094 -0.351 0.000 1.084 186 V CA -1.158 60.835 62.300 -0.513 0.000 0.963 186 V CB 1.943 33.665 31.823 -0.167 0.000 1.025 186 V HN 0.714 nan 8.190 nan 0.000 0.432 187 D N 2.443 122.809 120.400 -0.058 0.000 2.619 187 D HA 0.377 5.025 4.640 0.012 0.000 0.224 187 D C 0.148 176.596 176.300 0.246 0.000 1.133 187 D CA -0.122 54.013 54.000 0.224 0.000 1.017 187 D CB -0.214 40.857 40.800 0.453 0.000 1.077 187 D HN 0.947 nan 8.370 nan 0.000 0.503 188 R N -0.885 119.679 120.500 0.107 0.000 2.728 188 R HA 0.410 4.757 4.340 0.012 0.000 0.274 188 R C -1.429 174.882 176.300 0.018 0.000 1.030 188 R CA -1.051 55.097 56.100 0.081 0.000 0.876 188 R CB 0.574 30.924 30.300 0.084 0.000 1.259 188 R HN -0.085 nan 8.270 nan 0.000 0.468 189 Q N 1.578 121.379 119.800 0.002 0.000 2.307 189 Q HA 0.372 4.719 4.340 0.012 0.000 0.259 189 Q C -1.012 174.986 176.000 -0.003 0.000 0.998 189 Q CA 0.559 56.358 55.803 -0.008 0.000 0.923 189 Q CB 1.102 29.832 28.738 -0.013 0.000 1.196 189 Q HN 0.778 nan 8.270 nan 0.000 0.416 190 T N -0.873 113.681 114.554 -0.001 0.000 2.647 190 T HA 0.723 5.081 4.350 0.012 0.000 0.295 190 T C -0.097 174.608 174.700 0.009 0.000 1.126 190 T CA -0.348 61.755 62.100 0.004 0.000 1.040 190 T CB 0.615 69.486 68.868 0.006 0.000 1.472 190 T HN 0.305 nan 8.240 nan 0.000 0.500 191 A N 0.542 123.370 122.820 0.013 0.000 2.370 191 A HA 0.294 4.621 4.320 0.012 0.000 0.238 191 A C 1.004 178.609 177.584 0.034 0.000 1.289 191 A CA -0.407 51.641 52.037 0.018 0.000 0.885 191 A CB -1.082 17.927 19.000 0.014 0.000 0.961 191 A HN 0.772 nan 8.150 nan 0.000 0.499 192 Q N -0.230 119.599 119.800 0.049 0.000 2.361 192 Q HA 0.495 4.842 4.340 0.012 0.000 0.276 192 Q C -0.180 175.886 176.000 0.111 0.000 1.022 192 Q CA 0.481 56.344 55.803 0.101 0.000 0.898 192 Q CB 0.525 29.358 28.738 0.159 0.000 1.246 192 Q HN 0.368 nan 8.270 nan 0.000 0.410 193 A N 1.764 124.680 122.820 0.159 0.000 2.515 193 A HA 0.737 5.064 4.320 0.012 0.000 0.296 193 A C -0.872 176.862 177.584 0.250 0.000 1.094 193 A CA -0.500 51.618 52.037 0.135 0.000 0.718 193 A CB 1.567 20.614 19.000 0.080 0.000 1.307 193 A HN 1.003 nan 8.150 nan 0.000 0.408 194 A N 0.638 123.573 122.820 0.191 0.000 2.540 194 A HA 0.499 4.827 4.320 0.012 0.000 0.239 194 A C 0.992 178.692 177.584 0.193 0.000 1.061 194 A CA 0.573 52.769 52.037 0.265 0.000 0.758 194 A CB -0.462 18.623 19.000 0.141 0.000 0.991 194 A HN 2.001 nan 8.150 nan 0.000 0.502 195 G N 1.274 110.194 108.800 0.201 0.000 2.684 195 G HA2 0.429 4.396 3.960 0.012 0.000 0.255 195 G HA3 0.429 4.396 3.960 0.012 0.000 0.255 195 G C 0.569 175.520 174.900 0.086 0.000 1.219 195 G CA 0.306 45.474 45.100 0.112 0.000 0.901 195 G HN 1.325 nan 8.290 nan 0.000 0.548 196 T N -1.278 113.309 114.554 0.055 0.000 2.926 196 T HA 0.298 4.656 4.350 0.012 0.000 0.307 196 T C -0.139 174.578 174.700 0.028 0.000 1.059 196 T CA -0.358 61.764 62.100 0.036 0.000 1.122 196 T CB 1.509 70.392 68.868 0.026 0.000 0.972 196 T HN 0.440 nan 8.240 nan 0.000 0.545 197 D N 0.235 120.643 120.400 0.013 0.000 2.440 197 D HA 0.635 5.282 4.640 0.012 0.000 0.258 197 D C -0.054 176.234 176.300 -0.020 0.000 1.092 197 D CA -0.268 53.728 54.000 -0.007 0.000 1.016 197 D CB 1.851 42.641 40.800 -0.017 0.000 1.141 197 D HN 0.934 nan 8.370 nan 0.000 0.552 198 T N -2.595 111.932 114.554 -0.045 0.000 2.883 198 T HA 0.512 4.870 4.350 0.012 0.000 0.301 198 T C -0.508 174.111 174.700 -0.135 0.000 1.158 198 T CA -0.794 61.270 62.100 -0.060 0.000 1.007 198 T CB 1.067 69.923 68.868 -0.019 0.000 1.186 198 T HN 0.163 nan 8.240 nan 0.000 0.499 199 T N 2.300 116.705 114.554 -0.249 0.000 2.884 199 T HA 0.384 4.741 4.350 0.012 0.000 0.298 199 T C 0.430 174.916 174.700 -0.357 0.000 0.998 199 T CA -0.295 61.538 62.100 -0.445 0.000 1.124 199 T CB -0.100 68.172 68.868 -0.993 0.000 0.931 199 T HN 0.532 nan 8.240 nan 0.000 0.531 200 I N 3.861 124.277 120.570 -0.257 0.000 2.311 200 I HA 0.065 4.242 4.170 0.012 0.000 0.297 200 I C 1.736 177.802 176.117 -0.086 0.000 1.131 200 I CA -0.196 61.022 61.300 -0.138 0.000 1.289 200 I CB 0.265 38.201 38.000 -0.107 0.000 1.446 200 I HN 0.732 nan 8.210 nan 0.000 0.524 201 T N 4.859 119.421 114.554 0.014 0.000 2.720 201 T HA -0.214 4.143 4.350 0.012 0.000 0.268 201 T C 1.829 176.590 174.700 0.101 0.000 1.037 201 T CA 1.372 63.592 62.100 0.201 0.000 1.144 201 T CB -0.108 68.983 68.868 0.371 0.000 0.864 201 T HN 0.523 nan 8.240 nan 0.000 0.444 202 L N 1.780 122.973 121.223 -0.049 0.000 2.079 202 L HA -0.080 4.267 4.340 0.012 0.000 0.210 202 L C 1.900 178.789 176.870 0.032 0.000 1.081 202 L CA 1.715 56.504 54.840 -0.086 0.000 0.752 202 L CB -0.714 41.144 42.059 -0.335 0.000 0.896 202 L HN 0.090 nan 8.230 nan 0.000 0.433 203 N N -0.756 117.963 118.700 0.032 0.000 2.142 203 N HA -0.117 4.630 4.740 0.012 0.000 0.186 203 N C 1.895 177.502 175.510 0.163 0.000 1.023 203 N CA 1.618 54.728 53.050 0.100 0.000 0.852 203 N CB -0.587 37.928 38.487 0.046 0.000 0.998 203 N HN 0.251 nan 8.380 nan 0.000 0.424 204 V N 1.687 121.675 119.914 0.124 0.000 2.287 204 V HA -0.204 3.923 4.120 0.012 0.000 0.248 204 V C 2.362 178.593 176.094 0.228 0.000 1.053 204 V CA 1.329 63.742 62.300 0.188 0.000 1.027 204 V CB -0.644 31.314 31.823 0.225 0.000 0.646 204 V HN 0.240 nan 8.190 nan 0.000 0.447 205 L N -0.039 121.280 121.223 0.159 0.000 2.042 205 L HA -0.200 4.147 4.340 0.012 0.000 0.210 205 L C 2.730 179.715 176.870 0.191 0.000 1.076 205 L CA 1.613 56.513 54.840 0.100 0.000 0.749 205 L CB -0.811 41.303 42.059 0.091 0.000 0.893 205 L HN 0.376 nan 8.230 nan 0.000 0.432 206 A N -0.632 122.336 122.820 0.247 0.000 1.883 206 A HA -0.290 4.037 4.320 0.012 0.000 0.217 206 A C 2.006 179.724 177.584 0.224 0.000 1.186 206 A CA 1.775 53.977 52.037 0.276 0.000 0.624 206 A CB -1.150 17.994 19.000 0.240 0.000 0.822 206 A HN 0.626 nan 8.150 nan 0.000 0.444 207 W N 0.703 121.998 121.300 -0.008 0.000 2.358 207 W HA -0.136 4.530 4.660 0.009 0.000 0.303 207 W C 1.763 178.130 176.519 -0.252 0.000 1.208 207 W CA 1.789 59.036 57.345 -0.164 0.000 1.274 207 W CB -0.333 29.095 29.460 -0.052 0.000 1.138 207 W HN 0.262 nan 8.180 nan 0.000 0.515 208 L N -0.729 120.388 121.223 -0.176 0.000 2.083 208 L HA -0.272 4.076 4.340 0.012 0.000 0.209 208 L C 2.268 178.949 176.870 -0.315 0.000 1.083 208 L CA 1.299 55.852 54.840 -0.478 0.000 0.752 208 L CB -1.111 40.675 42.059 -0.456 0.000 0.899 208 L HN -0.005 nan 8.230 nan 0.000 0.433 209 Y N -0.082 120.125 120.300 -0.156 0.000 2.242 209 Y HA -0.190 4.368 4.550 0.014 0.000 0.291 209 Y C 2.632 178.399 175.900 -0.221 0.000 1.137 209 Y CA 1.030 59.054 58.100 -0.127 0.000 1.181 209 Y CB -0.651 37.763 38.460 -0.078 0.000 0.989 209 Y HN 0.116 nan 8.280 nan 0.000 0.527 210 A N 0.055 122.741 122.820 -0.223 0.000 1.908 210 A HA -0.187 4.140 4.320 0.012 0.000 0.218 210 A C 2.478 179.759 177.584 -0.504 0.000 1.181 210 A CA 1.970 53.700 52.037 -0.510 0.000 0.627 210 A CB -1.289 17.044 19.000 -1.113 0.000 0.818 210 A HN 0.403 nan 8.150 nan 0.000 0.445 211 A N -0.660 121.822 122.820 -0.563 0.000 1.908 211 A HA -0.029 4.299 4.320 0.012 0.000 0.218 211 A C 2.261 179.751 177.584 -0.157 0.000 1.181 211 A CA 1.921 53.719 52.037 -0.398 0.000 0.627 211 A CB -0.939 17.797 19.000 -0.440 0.000 0.818 211 A HN 0.397 nan 8.150 nan 0.000 0.445 212 V N 0.304 120.160 119.914 -0.097 0.000 2.270 212 V HA -0.262 3.865 4.120 0.012 0.000 0.245 212 V C 2.406 178.472 176.094 -0.046 0.000 1.043 212 V CA 1.983 64.234 62.300 -0.082 0.000 1.014 212 V CB -0.713 31.071 31.823 -0.064 0.000 0.645 212 V HN 0.592 nan 8.190 nan 0.000 0.447 213 I N 0.559 121.111 120.570 -0.030 0.000 2.300 213 I HA -0.303 3.874 4.170 0.012 0.000 0.252 213 I C 1.790 177.931 176.117 0.040 0.000 1.119 213 I CA 1.741 63.041 61.300 0.001 0.000 1.384 213 I CB -0.519 37.470 38.000 -0.018 0.000 1.062 213 I HN 0.433 nan 8.210 nan 0.000 0.426 214 N N 0.619 119.319 118.700 0.000 0.000 2.314 214 N HA 0.069 4.816 4.740 0.012 0.000 0.200 214 N C 1.083 176.703 175.510 0.183 0.000 1.135 214 N CA 0.695 53.785 53.050 0.067 0.000 0.835 214 N CB 0.665 39.142 38.487 -0.016 0.000 0.989 214 N HN 0.523 nan 8.380 nan 0.000 0.478 215 G N 1.428 110.302 108.800 0.124 0.000 2.141 215 G HA2 -0.204 3.764 3.960 0.012 0.000 0.231 215 G HA3 -0.204 3.764 3.960 0.012 0.000 0.231 215 G C -0.432 174.425 174.900 -0.071 0.000 0.984 215 G CA -0.236 44.875 45.100 0.019 0.000 0.660 215 G HN 0.360 nan 8.290 nan 0.000 0.525 216 D N 0.303 120.668 120.400 -0.059 0.000 2.344 216 D HA 0.557 5.205 4.640 0.012 0.000 0.239 216 D C 1.282 177.415 176.300 -0.277 0.000 1.064 216 D CA -0.825 53.130 54.000 -0.074 0.000 0.829 216 D CB 0.433 41.260 40.800 0.046 0.000 1.129 216 D HN 0.458 nan 8.370 nan 0.000 0.506 217 R N 4.090 124.362 120.500 -0.380 0.000 2.642 217 R HA 0.152 4.499 4.340 0.012 0.000 0.435 217 R C 1.501 177.337 176.300 -0.772 0.000 1.046 217 R CA -0.618 55.034 56.100 -0.746 0.000 1.103 217 R CB -0.309 29.699 30.300 -0.487 0.000 1.425 217 R HN 0.493 nan 8.270 nan 0.000 0.586 218 W N 1.588 122.560 121.300 -0.546 0.000 2.342 218 W HA -0.204 4.463 4.660 0.012 0.000 0.297 218 W C 0.604 176.965 176.519 -0.263 0.000 1.213 218 W CA 0.747 57.916 57.345 -0.293 0.000 1.251 218 W CB -0.763 28.639 29.460 -0.096 0.000 1.136 218 W HN 0.120 nan 8.180 nan 0.000 0.526 219 F N 0.616 120.079 119.950 -0.811 0.000 2.661 219 F HA 0.338 4.871 4.527 0.010 0.000 0.298 219 F C 1.217 176.795 175.800 -0.371 0.000 1.137 219 F CA -0.595 56.881 58.000 -0.873 0.000 1.454 219 F CB -1.464 36.736 39.000 -1.334 0.000 1.103 219 F HN -0.331 nan 8.300 nan 0.000 0.577 220 L N 2.233 123.121 121.223 -0.559 0.000 2.476 220 L HA 0.133 4.480 4.340 0.012 0.000 0.264 220 L C -0.134 176.645 176.870 -0.152 0.000 1.224 220 L CA -0.231 54.429 54.840 -0.300 0.000 0.821 220 L CB 0.269 42.096 42.059 -0.386 0.000 1.101 220 L HN 0.395 nan 8.230 nan 0.000 0.488 221 N N -0.596 118.034 118.700 -0.116 0.000 2.853 221 N HA 0.266 5.013 4.740 0.012 0.000 0.258 221 N C -0.254 175.117 175.510 -0.233 0.000 1.444 221 N CA -1.116 51.850 53.050 -0.141 0.000 0.837 221 N CB 0.783 39.261 38.487 -0.015 0.000 1.489 221 N HN 0.471 nan 8.380 nan 0.000 0.529 222 R N -1.038 119.177 120.500 -0.476 0.000 2.299 222 R HA 0.287 4.634 4.340 0.012 0.000 0.197 222 R C -0.496 175.570 176.300 -0.390 0.000 0.971 222 R CA 0.125 55.953 56.100 -0.453 0.000 1.030 222 R CB -0.463 29.526 30.300 -0.519 0.000 0.932 222 R HN 0.277 nan 8.270 nan 0.000 0.477 223 F N 0.551 120.492 119.950 -0.015 0.000 2.368 223 F HA 0.428 4.961 4.527 0.010 0.000 0.315 223 F C 1.035 176.831 175.800 -0.007 0.000 1.145 223 F CA -0.570 57.427 58.000 -0.006 0.000 1.095 223 F CB 1.163 40.165 39.000 0.003 0.000 1.286 223 F HN -0.205 nan 8.300 nan 0.000 0.530 224 T N -1.189 113.504 114.554 0.231 0.000 2.742 224 T HA 0.664 5.022 4.350 0.012 0.000 0.282 224 T C -1.016 173.750 174.700 0.110 0.000 1.025 224 T CA -0.304 61.870 62.100 0.123 0.000 1.020 224 T CB 1.753 70.668 68.868 0.078 0.000 1.317 224 T HN 0.757 nan 8.240 nan 0.000 0.538 225 T N 0.106 114.706 114.554 0.076 0.000 2.802 225 T HA 0.549 4.906 4.350 0.012 0.000 0.311 225 T C -1.258 173.485 174.700 0.070 0.000 1.405 225 T CA -0.390 61.757 62.100 0.078 0.000 1.016 225 T CB 1.549 70.486 68.868 0.114 0.000 1.352 225 T HN 0.636 nan 8.240 nan 0.000 0.498 226 T N 3.099 117.701 114.554 0.079 0.000 2.909 226 T HA 0.331 4.689 4.350 0.012 0.000 0.286 226 T C 1.467 176.235 174.700 0.113 0.000 1.002 226 T CA -0.502 61.644 62.100 0.076 0.000 1.074 226 T CB 1.208 70.113 68.868 0.062 0.000 0.984 226 T HN 0.496 nan 8.240 nan 0.000 0.495 227 L N 3.512 124.792 121.223 0.095 0.000 1.997 227 L HA -0.176 4.172 4.340 0.012 0.000 0.216 227 L C 2.352 179.319 176.870 0.162 0.000 1.074 227 L CA 1.987 56.904 54.840 0.128 0.000 0.763 227 L CB -0.814 41.297 42.059 0.087 0.000 0.890 227 L HN 0.757 nan 8.230 nan 0.000 0.434 228 N N -0.890 117.873 118.700 0.106 0.000 2.069 228 N HA -0.228 4.520 4.740 0.012 0.000 0.191 228 N C 1.564 177.125 175.510 0.085 0.000 1.031 228 N CA 1.900 55.001 53.050 0.085 0.000 0.852 228 N CB -0.173 38.348 38.487 0.056 0.000 1.018 228 N HN 0.387 nan 8.380 nan 0.000 0.423 229 D N -0.695 119.758 120.400 0.089 0.000 2.117 229 D HA -0.145 4.502 4.640 0.012 0.000 0.197 229 D C 1.579 177.932 176.300 0.089 0.000 0.987 229 D CA 0.634 54.676 54.000 0.070 0.000 0.829 229 D CB -0.481 40.355 40.800 0.060 0.000 0.961 229 D HN 0.343 nan 8.370 nan 0.000 0.460 230 F N 2.057 122.016 119.950 0.015 0.000 2.134 230 F HA -0.169 4.365 4.527 0.012 0.000 0.299 230 F C 1.807 177.623 175.800 0.027 0.000 1.097 230 F CA 1.177 59.185 58.000 0.013 0.000 1.264 230 F CB -0.181 38.831 39.000 0.021 0.000 1.001 230 F HN -0.146 nan 8.300 nan 0.000 0.479 231 N N 0.730 119.467 118.700 0.062 0.000 2.381 231 N HA -0.109 4.638 4.740 0.012 0.000 0.182 231 N C 1.998 177.461 175.510 -0.077 0.000 1.025 231 N CA 1.077 54.117 53.050 -0.016 0.000 0.888 231 N CB -0.411 38.144 38.487 0.114 0.000 0.965 231 N HN 0.383 nan 8.380 nan 0.000 0.438 232 L N 0.027 121.214 121.223 -0.060 0.000 2.093 232 L HA -0.085 4.262 4.340 0.012 0.000 0.208 232 L C 2.033 178.852 176.870 -0.086 0.000 1.085 232 L CA 0.670 55.478 54.840 -0.053 0.000 0.755 232 L CB -0.261 41.781 42.059 -0.029 0.000 0.904 232 L HN -0.025 nan 8.230 nan 0.000 0.435 233 V N -0.119 119.702 119.914 -0.155 0.000 2.379 233 V HA -0.220 3.907 4.120 0.012 0.000 0.245 233 V C 2.759 178.765 176.094 -0.147 0.000 1.044 233 V CA 1.587 63.806 62.300 -0.136 0.000 1.036 233 V CB -0.855 30.825 31.823 -0.239 0.000 0.664 233 V HN 0.447 nan 8.190 nan 0.000 0.453 234 A N -0.201 122.382 122.820 -0.394 0.000 1.873 234 A HA -0.301 4.026 4.320 0.012 0.000 0.218 234 A C 2.285 179.869 177.584 -0.001 0.000 1.193 234 A CA 2.510 54.395 52.037 -0.254 0.000 0.629 234 A CB -0.581 18.273 19.000 -0.243 0.000 0.826 234 A HN 0.469 nan 8.150 nan 0.000 0.447 235 M N -0.944 118.645 119.600 -0.020 0.000 2.082 235 M HA -0.229 4.259 4.480 0.012 0.000 0.258 235 M C 2.337 178.629 176.300 -0.013 0.000 1.069 235 M CA 2.301 57.605 55.300 0.006 0.000 1.102 235 M CB -0.392 32.201 32.600 -0.011 0.000 1.336 235 M HN 0.546 nan 8.290 nan 0.000 0.404 236 K N -0.294 120.069 120.400 -0.062 0.000 2.209 236 K HA -0.172 4.155 4.320 0.012 0.000 0.204 236 K C 0.700 177.109 176.600 -0.318 0.000 1.048 236 K CA 1.357 57.519 56.287 -0.207 0.000 0.940 236 K CB 0.083 32.406 32.500 -0.296 0.000 0.729 236 K HN 0.340 nan 8.250 nan 0.000 0.451 237 Y N 0.303 120.590 120.300 -0.021 0.000 2.555 237 Y HA 0.169 4.722 4.550 0.006 0.000 0.259 237 Y C 0.040 176.048 175.900 0.181 0.000 1.179 237 Y CA -0.402 57.725 58.100 0.046 0.000 1.230 237 Y CB 0.345 38.779 38.460 -0.044 0.000 1.146 237 Y HN 0.153 nan 8.280 nan 0.000 0.526 238 N N 0.286 119.114 118.700 0.213 0.000 2.738 238 N HA -0.271 4.477 4.740 0.012 0.000 0.249 238 N C -1.559 174.088 175.510 0.229 0.000 1.047 238 N CA 0.479 53.630 53.050 0.169 0.000 0.707 238 N CB -1.645 36.904 38.487 0.102 0.000 0.937 238 N HN 0.310 nan 8.380 nan 0.000 0.545 239 Y N 0.406 120.739 120.300 0.055 0.000 2.420 239 Y HA 0.416 4.973 4.550 0.012 0.000 0.334 239 Y C 1.016 176.956 175.900 0.066 0.000 1.094 239 Y CA -0.868 57.268 58.100 0.060 0.000 1.126 239 Y CB 1.047 39.545 38.460 0.063 0.000 1.217 239 Y HN 0.071 nan 8.280 nan 0.000 0.462 240 E N 4.109 124.419 120.200 0.184 0.000 2.392 240 E HA 0.129 4.487 4.350 0.012 0.000 0.264 240 E C -2.346 174.404 176.600 0.249 0.000 1.024 240 E CA -1.701 54.802 56.400 0.173 0.000 0.903 240 E CB 0.161 29.943 29.700 0.135 0.000 0.963 240 E HN 0.280 nan 8.360 nan 0.000 0.432 241 P HA -0.057 nan 4.420 nan 0.000 0.267 241 P C -0.776 176.720 177.300 0.326 0.000 1.200 241 P CA -0.128 63.114 63.100 0.237 0.000 0.772 241 P CB 0.417 32.211 31.700 0.157 0.000 0.855 242 L N 3.198 124.651 121.223 0.384 0.000 2.350 242 L HA 0.497 4.845 4.340 0.012 0.000 0.275 242 L C 0.338 177.317 176.870 0.183 0.000 1.099 242 L CA 0.479 55.536 54.840 0.363 0.000 0.808 242 L CB 0.719 42.938 42.059 0.266 0.000 1.149 242 L HN 0.495 nan 8.230 nan 0.000 0.442 243 T N 0.344 114.919 114.554 0.035 0.000 2.930 243 T HA 0.301 4.658 4.350 0.012 0.000 0.290 243 T C 0.524 175.178 174.700 -0.077 0.000 1.052 243 T CA -0.538 61.497 62.100 -0.107 0.000 1.017 243 T CB 1.426 70.103 68.868 -0.318 0.000 1.137 243 T HN 0.510 nan 8.240 nan 0.000 0.511 244 Q N 0.565 120.338 119.800 -0.045 0.000 2.152 244 Q HA -0.156 4.191 4.340 0.012 0.000 0.206 244 Q C 1.414 177.405 176.000 -0.017 0.000 0.985 244 Q CA 2.233 58.028 55.803 -0.014 0.000 0.863 244 Q CB -0.871 27.863 28.738 -0.005 0.000 0.904 244 Q HN 0.794 nan 8.270 nan 0.000 0.422 245 D N -0.988 119.371 120.400 -0.069 0.000 2.133 245 D HA -0.176 4.471 4.640 0.012 0.000 0.195 245 D C 1.662 177.999 176.300 0.061 0.000 0.997 245 D CA 1.658 55.638 54.000 -0.034 0.000 0.840 245 D CB -0.337 40.415 40.800 -0.079 0.000 0.947 245 D HN 0.613 nan 8.370 nan 0.000 0.452 246 H N -0.629 118.473 119.070 0.053 0.000 2.389 246 H HA -0.021 4.543 4.556 0.012 0.000 0.299 246 H C 2.197 177.553 175.328 0.046 0.000 1.081 246 H CA 0.576 56.658 56.048 0.057 0.000 1.345 246 H CB 0.199 30.001 29.762 0.068 0.000 1.393 246 H HN -0.035 nan 8.280 nan 0.000 0.520 247 V N 1.272 121.273 119.914 0.145 0.000 2.407 247 V HA -0.250 3.878 4.120 0.012 0.000 0.248 247 V C 1.659 177.790 176.094 0.062 0.000 1.055 247 V CA 1.904 64.254 62.300 0.084 0.000 1.049 247 V CB -0.292 31.561 31.823 0.050 0.000 0.662 247 V HN 0.479 nan 8.190 nan 0.000 0.455 248 D N 0.002 120.437 120.400 0.059 0.000 2.117 248 D HA -0.099 4.548 4.640 0.012 0.000 0.198 248 D C 2.079 178.407 176.300 0.048 0.000 0.982 248 D CA 1.231 55.257 54.000 0.043 0.000 0.828 248 D CB -0.217 40.607 40.800 0.040 0.000 0.967 248 D HN 0.391 nan 8.370 nan 0.000 0.464 249 I N 0.567 121.185 120.570 0.080 0.000 2.208 249 I HA -0.226 3.951 4.170 0.012 0.000 0.245 249 I C 1.950 178.092 176.117 0.040 0.000 1.097 249 I CA 0.783 62.132 61.300 0.082 0.000 1.363 249 I CB -0.107 37.970 38.000 0.129 0.000 1.051 249 I HN -0.042 nan 8.210 nan 0.000 0.413 250 L N 0.612 121.855 121.223 0.033 0.000 2.675 250 L HA 0.009 4.357 4.340 0.012 0.000 0.238 250 L C 2.324 179.116 176.870 -0.130 0.000 1.155 250 L CA 0.183 54.995 54.840 -0.046 0.000 0.881 250 L CB -0.966 41.114 42.059 0.034 0.000 1.008 250 L HN 0.278 nan 8.230 nan 0.000 0.443 251 G N 1.673 110.435 108.800 -0.063 0.000 2.639 251 G HA2 -0.232 3.735 3.960 0.012 0.000 0.216 251 G HA3 -0.232 3.735 3.960 0.012 0.000 0.216 251 G C -0.621 174.209 174.900 -0.118 0.000 1.267 251 G CA 0.759 45.818 45.100 -0.069 0.000 0.801 251 G HN 0.285 nan 8.290 nan 0.000 0.592 252 P HA -0.102 nan 4.420 nan 0.000 0.216 252 P C 2.084 179.280 177.300 -0.172 0.000 1.154 252 P CA 0.961 63.999 63.100 -0.103 0.000 0.865 252 P CB -0.180 31.476 31.700 -0.073 0.000 0.789 253 L N -1.294 119.762 121.223 -0.278 0.000 2.141 253 L HA -0.124 4.223 4.340 0.012 0.000 0.209 253 L C 2.610 179.102 176.870 -0.630 0.000 1.094 253 L CA 1.556 56.122 54.840 -0.456 0.000 0.763 253 L CB -0.962 40.720 42.059 -0.628 0.000 0.908 253 L HN 0.069 nan 8.230 nan 0.000 0.437 254 S N -0.138 115.207 115.700 -0.591 0.000 2.383 254 S HA -0.148 4.329 4.470 0.012 0.000 0.227 254 S C 2.105 176.639 174.600 -0.111 0.000 1.026 254 S CA 1.176 59.191 58.200 -0.308 0.000 0.981 254 S CB -0.003 63.117 63.200 -0.132 0.000 0.818 254 S HN 0.419 nan 8.310 nan 0.000 0.472 255 A N 1.359 124.110 122.820 -0.115 0.000 1.897 255 A HA -0.083 4.245 4.320 0.012 0.000 0.215 255 A C 2.144 179.699 177.584 -0.050 0.000 1.181 255 A CA 1.528 53.529 52.037 -0.061 0.000 0.620 255 A CB -0.843 18.124 19.000 -0.055 0.000 0.821 255 A HN 0.831 nan 8.150 nan 0.000 0.443 256 Q N -0.034 119.725 119.800 -0.068 0.000 2.378 256 Q HA -0.075 4.273 4.340 0.012 0.000 0.205 256 Q C 1.384 177.372 176.000 -0.019 0.000 0.954 256 Q CA 1.790 57.567 55.803 -0.042 0.000 0.901 256 Q CB -0.484 28.226 28.738 -0.048 0.000 0.981 256 Q HN 0.565 nan 8.270 nan 0.000 0.483 257 T N -4.680 109.871 114.554 -0.005 0.000 3.022 257 T HA 0.348 4.706 4.350 0.012 0.000 0.250 257 T C 1.390 176.108 174.700 0.030 0.000 1.060 257 T CA 0.217 62.341 62.100 0.039 0.000 1.013 257 T CB 0.424 69.381 68.868 0.148 0.000 0.982 257 T HN 0.529 nan 8.240 nan 0.000 0.508 258 G N 1.871 110.683 108.800 0.020 0.000 2.168 258 G HA2 -0.235 3.732 3.960 0.012 0.000 0.257 258 G HA3 -0.235 3.732 3.960 0.012 0.000 0.257 258 G C 0.002 174.920 174.900 0.031 0.000 0.997 258 G CA 0.321 45.428 45.100 0.012 0.000 0.708 258 G HN 0.682 nan 8.290 nan 0.000 0.520 259 I N 1.332 121.958 120.570 0.093 0.000 2.330 259 I HA 0.546 4.723 4.170 0.012 0.000 0.286 259 I C 1.037 177.247 176.117 0.156 0.000 1.025 259 I CA -0.576 60.788 61.300 0.107 0.000 1.197 259 I CB 1.372 39.432 38.000 0.100 0.000 1.358 259 I HN 0.283 nan 8.210 nan 0.000 0.467 260 A N 5.567 128.433 122.820 0.077 0.000 2.584 260 A HA 0.076 4.404 4.320 0.012 0.000 0.239 260 A C 1.456 179.105 177.584 0.107 0.000 1.043 260 A CA -0.071 52.009 52.037 0.072 0.000 0.756 260 A CB 0.288 19.309 19.000 0.035 0.000 0.963 260 A HN 0.665 nan 8.150 nan 0.000 0.511 261 V N 3.352 123.343 119.914 0.128 0.000 2.278 261 V HA -0.306 3.821 4.120 0.012 0.000 0.251 261 V C 2.378 178.487 176.094 0.026 0.000 1.062 261 V CA 2.525 64.910 62.300 0.141 0.000 1.038 261 V CB -0.901 30.981 31.823 0.099 0.000 0.646 261 V HN 0.827 nan 8.190 nan 0.000 0.447 262 L N -0.370 120.857 121.223 0.007 0.000 2.291 262 L HA -0.117 4.230 4.340 0.012 0.000 0.214 262 L C 2.210 179.070 176.870 -0.016 0.000 1.120 262 L CA 0.993 55.818 54.840 -0.026 0.000 0.799 262 L CB -0.607 41.453 42.059 0.002 0.000 0.925 262 L HN 0.354 nan 8.230 nan 0.000 0.446 263 D N -0.312 120.088 120.400 -0.000 0.000 2.097 263 D HA -0.204 4.443 4.640 0.012 0.000 0.197 263 D C 2.050 178.328 176.300 -0.038 0.000 0.984 263 D CA 1.095 55.094 54.000 -0.002 0.000 0.826 263 D CB -0.069 40.727 40.800 -0.007 0.000 0.973 263 D HN 0.124 nan 8.370 nan 0.000 0.460 264 M N 0.473 120.024 119.600 -0.082 0.000 2.108 264 M HA -0.147 4.340 4.480 0.012 0.000 0.261 264 M C 1.998 178.211 176.300 -0.144 0.000 1.066 264 M CA 1.286 56.485 55.300 -0.169 0.000 1.107 264 M CB -0.527 31.861 32.600 -0.353 0.000 1.356 264 M HN 0.047 nan 8.290 nan 0.000 0.406 265 C N -0.211 118.984 119.300 -0.175 0.000 2.413 265 C HA -0.091 4.376 4.460 0.012 0.000 0.277 265 C C 2.862 177.833 174.990 -0.031 0.000 1.265 265 C CA 0.883 59.727 59.018 -0.289 0.000 1.752 265 C CB -1.922 25.500 27.740 -0.530 0.000 1.998 265 C HN 0.718 nan 8.230 nan 0.000 0.489 266 A N 0.480 123.313 122.820 0.022 0.000 1.933 266 A HA 0.081 4.409 4.320 0.012 0.000 0.218 266 A C 2.360 180.002 177.584 0.097 0.000 1.175 266 A CA 2.013 54.111 52.037 0.103 0.000 0.628 266 A CB -0.801 18.283 19.000 0.141 0.000 0.814 266 A HN 0.563 nan 8.150 nan 0.000 0.444 267 A N -0.297 122.553 122.820 0.049 0.000 1.858 267 A HA -0.027 4.301 4.320 0.012 0.000 0.216 267 A C 2.109 179.702 177.584 0.015 0.000 1.190 267 A CA 1.734 53.797 52.037 0.043 0.000 0.617 267 A CB -0.746 18.279 19.000 0.042 0.000 0.827 267 A HN 0.720 nan 8.150 nan 0.000 0.443 268 L N 1.098 122.319 121.223 -0.004 0.000 2.013 268 L HA -0.254 4.093 4.340 0.012 0.000 0.212 268 L C 2.507 179.377 176.870 0.000 0.000 1.073 268 L CA 2.972 57.813 54.840 0.000 0.000 0.753 268 L CB -0.764 41.335 42.059 0.066 0.000 0.890 268 L HN 0.626 nan 8.230 nan 0.000 0.432 269 K N -0.758 119.701 120.400 0.098 0.000 2.097 269 K HA -0.249 4.079 4.320 0.012 0.000 0.206 269 K C 2.008 178.558 176.600 -0.084 0.000 1.049 269 K CA 1.705 57.975 56.287 -0.029 0.000 0.933 269 K CB -0.725 31.805 32.500 0.050 0.000 0.717 269 K HN 0.586 nan 8.250 nan 0.000 0.442 270 E N 1.525 121.720 120.200 -0.009 0.000 2.058 270 E HA -0.184 4.173 4.350 0.012 0.000 0.194 270 E C 2.170 178.758 176.600 -0.021 0.000 0.997 270 E CA 1.092 57.497 56.400 0.007 0.000 0.801 270 E CB -0.102 29.646 29.700 0.080 0.000 0.746 270 E HN 0.378 nan 8.360 nan 0.000 0.450 271 L N 0.578 121.778 121.223 -0.040 0.000 2.042 271 L HA -0.225 4.122 4.340 0.012 0.000 0.210 271 L C 2.641 179.437 176.870 -0.125 0.000 1.076 271 L CA 1.009 55.823 54.840 -0.044 0.000 0.749 271 L CB -0.347 41.666 42.059 -0.077 0.000 0.893 271 L HN 0.287 nan 8.230 nan 0.000 0.432 272 L N -1.053 120.001 121.223 -0.283 0.000 2.093 272 L HA -0.229 4.118 4.340 0.012 0.000 0.208 272 L C 2.564 179.080 176.870 -0.590 0.000 1.085 272 L CA 1.269 55.754 54.840 -0.590 0.000 0.755 272 L CB -0.354 41.106 42.059 -0.997 0.000 0.904 272 L HN 0.356 nan 8.230 nan 0.000 0.435 273 Q N -0.538 119.069 119.800 -0.322 0.000 2.212 273 Q HA -0.061 4.287 4.340 0.012 0.000 0.199 273 Q C 1.352 177.352 176.000 0.001 0.000 0.950 273 Q CA 0.943 56.694 55.803 -0.088 0.000 0.863 273 Q CB 0.263 28.983 28.738 -0.030 0.000 0.944 273 Q HN 0.444 nan 8.270 nan 0.000 0.465 274 N N -0.781 117.918 118.700 -0.002 0.000 2.205 274 N HA 0.153 4.900 4.740 0.012 0.000 0.201 274 N C 0.238 175.787 175.510 0.064 0.000 1.128 274 N CA 0.862 53.940 53.050 0.047 0.000 0.867 274 N CB 1.261 39.791 38.487 0.070 0.000 0.996 274 N HN 0.227 nan 8.380 nan 0.000 0.503 275 G N 1.166 109.994 108.800 0.047 0.000 2.750 275 G HA2 -0.291 3.676 3.960 0.012 0.000 0.228 275 G HA3 -0.291 3.676 3.960 0.012 0.000 0.228 275 G C 0.379 175.363 174.900 0.139 0.000 1.367 275 G CA 0.023 45.169 45.100 0.076 0.000 0.871 275 G HN 0.181 nan 8.290 nan 0.000 0.560 276 M N 0.257 119.958 119.600 0.167 0.000 2.371 276 M HA 0.206 4.693 4.480 0.012 0.000 0.246 276 M C 1.166 177.563 176.300 0.162 0.000 1.103 276 M CA 0.654 56.125 55.300 0.284 0.000 1.010 276 M CB 0.033 32.814 32.600 0.301 0.000 1.457 276 M HN 0.831 nan 8.290 nan 0.000 0.486 277 N N 1.420 120.173 118.700 0.089 0.000 2.738 277 N HA -0.168 4.580 4.740 0.012 0.000 0.249 277 N C 0.551 176.040 175.510 -0.034 0.000 1.047 277 N CA 1.026 54.087 53.050 0.019 0.000 0.707 277 N CB -1.257 37.232 38.487 0.003 0.000 0.937 277 N HN 0.655 nan 8.380 nan 0.000 0.545 278 G N -0.908 107.890 108.800 -0.003 0.000 2.212 278 G HA2 -0.381 3.586 3.960 0.012 0.000 0.267 278 G HA3 -0.381 3.586 3.960 0.012 0.000 0.267 278 G C 0.381 175.247 174.900 -0.057 0.000 1.002 278 G CA 1.058 46.147 45.100 -0.018 0.000 0.729 278 G HN 0.764 nan 8.290 nan 0.000 0.517 279 R N -0.518 119.925 120.500 -0.094 0.000 2.700 279 R HA 0.750 5.097 4.340 0.012 0.000 0.253 279 R C 0.475 176.800 176.300 0.042 0.000 1.091 279 R CA 0.006 55.993 56.100 -0.188 0.000 1.104 279 R CB 0.900 30.787 30.300 -0.689 0.000 1.202 279 R HN 0.367 nan 8.270 nan 0.000 0.532 280 T N -2.057 112.555 114.554 0.096 0.000 2.916 280 T HA 0.669 5.026 4.350 0.012 0.000 0.292 280 T C -0.243 174.723 174.700 0.443 0.000 1.055 280 T CA -0.807 61.446 62.100 0.255 0.000 1.009 280 T CB 1.160 70.127 68.868 0.165 0.000 1.118 280 T HN 0.366 nan 8.240 nan 0.000 0.497 281 I N 2.567 123.349 120.570 0.352 0.000 2.447 281 I HA 0.350 4.527 4.170 0.012 0.000 0.287 281 I C -0.431 175.706 176.117 0.033 0.000 1.023 281 I CA -1.010 60.378 61.300 0.147 0.000 1.083 281 I CB 1.857 39.733 38.000 -0.208 0.000 1.245 281 I HN 0.600 nan 8.210 nan 0.000 0.434 282 L N 6.527 127.722 121.223 -0.047 0.000 3.839 282 L HA -0.249 4.098 4.340 0.012 0.000 0.416 282 L C 1.267 178.247 176.870 0.182 0.000 1.195 282 L CA 1.643 56.484 54.840 0.001 0.000 0.946 282 L CB -2.010 39.955 42.059 -0.156 0.000 1.891 282 L HN 1.114 nan 8.230 nan 0.000 0.963 283 G N -2.764 106.142 108.800 0.176 0.000 2.179 283 G HA2 -0.039 3.928 3.960 0.012 0.000 0.260 283 G HA3 -0.039 3.928 3.960 0.012 0.000 0.260 283 G C 0.523 175.547 174.900 0.206 0.000 0.977 283 G CA 0.476 45.679 45.100 0.173 0.000 0.641 283 G HN 1.646 nan 8.290 nan 0.000 0.533 284 A N -0.306 122.693 122.820 0.299 0.000 2.312 284 A HA 0.927 5.254 4.320 0.012 0.000 0.328 284 A C 1.143 178.879 177.584 0.255 0.000 1.158 284 A CA 0.618 52.827 52.037 0.287 0.000 0.821 284 A CB 1.454 20.676 19.000 0.370 0.000 1.170 284 A HN 1.628 nan 8.150 nan 0.000 0.490 285 A N 0.669 123.590 122.820 0.169 0.000 2.238 285 A HA 0.600 4.927 4.320 0.012 0.000 0.210 285 A C 0.950 178.616 177.584 0.136 0.000 1.179 285 A CA 1.115 53.237 52.037 0.143 0.000 0.827 285 A CB -0.278 18.777 19.000 0.092 0.000 0.856 285 A HN 1.930 nan 8.150 nan 0.000 0.488 286 A N -0.862 122.028 122.820 0.117 0.000 2.527 286 A HA 0.679 5.006 4.320 0.012 0.000 0.293 286 A C -0.714 176.880 177.584 0.017 0.000 1.117 286 A CA -0.663 51.419 52.037 0.075 0.000 0.723 286 A CB 0.533 19.550 19.000 0.027 0.000 1.313 286 A HN 0.224 nan 8.150 nan 0.000 0.411 287 L N 0.926 122.148 121.223 -0.002 0.000 2.416 287 L HA 0.372 4.720 4.340 0.012 0.000 0.272 287 L C 0.378 176.969 176.870 -0.464 0.000 1.161 287 L CA -0.154 54.612 54.840 -0.123 0.000 0.845 287 L CB 0.562 42.675 42.059 0.090 0.000 1.119 287 L HN 0.815 nan 8.230 nan 0.000 0.464 288 E N 2.315 121.818 120.200 -1.161 0.000 2.197 288 E HA 0.110 4.467 4.350 0.012 0.000 0.281 288 E C -0.391 175.882 176.600 -0.545 0.000 0.995 288 E CA -0.472 55.329 56.400 -1.000 0.000 0.808 288 E CB 1.055 29.779 29.700 -1.627 0.000 1.093 288 E HN 0.554 nan 8.360 nan 0.000 0.394 289 D N 3.075 123.280 120.400 -0.326 0.000 2.535 289 D HA 0.021 4.668 4.640 0.012 0.000 0.229 289 D C -0.296 175.904 176.300 -0.168 0.000 1.238 289 D CA -0.019 53.866 54.000 -0.192 0.000 0.824 289 D CB 0.156 40.832 40.800 -0.207 0.000 1.045 289 D HN 0.522 nan 8.370 nan 0.000 0.500 290 E N 0.142 120.198 120.200 -0.241 0.000 2.496 290 E HA 0.180 4.537 4.350 0.012 0.000 0.202 290 E C -0.739 175.593 176.600 -0.446 0.000 1.021 290 E CA -0.319 55.888 56.400 -0.323 0.000 1.015 290 E CB 0.288 29.754 29.700 -0.391 0.000 1.102 290 E HN 0.197 nan 8.360 nan 0.000 0.452 291 F N 1.300 121.247 119.950 -0.005 0.000 2.449 291 F HA 0.157 4.690 4.527 0.011 0.000 0.342 291 F C 1.082 176.957 175.800 0.125 0.000 1.127 291 F CA -0.979 57.092 58.000 0.118 0.000 0.975 291 F CB 1.449 40.640 39.000 0.319 0.000 1.146 291 F HN -0.176 nan 8.300 nan 0.000 0.444 292 T N 0.449 115.170 114.554 0.280 0.000 2.788 292 T HA 0.220 4.577 4.350 0.012 0.000 0.287 292 T C -2.006 172.867 174.700 0.287 0.000 1.007 292 T CA -1.632 60.609 62.100 0.235 0.000 1.005 292 T CB 1.232 70.222 68.868 0.202 0.000 1.012 292 T HN 0.243 nan 8.240 nan 0.000 0.530 293 P HA -0.019 nan 4.420 nan 0.000 0.216 293 P C 1.280 178.709 177.300 0.215 0.000 1.150 293 P CA 0.754 63.968 63.100 0.190 0.000 0.837 293 P CB -0.155 31.627 31.700 0.137 0.000 0.786 294 F N 1.065 121.083 119.950 0.114 0.000 2.126 294 F HA -0.227 4.307 4.527 0.012 0.000 0.299 294 F C 1.611 177.492 175.800 0.135 0.000 1.096 294 F CA 1.612 59.679 58.000 0.113 0.000 1.255 294 F CB -0.461 38.606 39.000 0.111 0.000 0.997 294 F HN -0.165 nan 8.300 nan 0.000 0.479 295 D N 0.097 120.790 120.400 0.489 0.000 2.149 295 D HA -0.173 4.475 4.640 0.012 0.000 0.198 295 D C 2.487 178.961 176.300 0.289 0.000 0.990 295 D CA 1.507 55.740 54.000 0.389 0.000 0.839 295 D CB -0.638 40.421 40.800 0.432 0.000 0.948 295 D HN 0.249 nan 8.370 nan 0.000 0.460 296 V N 1.044 121.145 119.914 0.311 0.000 2.307 296 V HA -0.201 3.926 4.120 0.012 0.000 0.245 296 V C 2.736 178.916 176.094 0.144 0.000 1.045 296 V CA 1.690 64.172 62.300 0.303 0.000 1.024 296 V CB -0.575 31.363 31.823 0.192 0.000 0.651 296 V HN 0.201 nan 8.190 nan 0.000 0.449 297 V N -1.099 118.825 119.914 0.017 0.000 2.427 297 V HA -0.198 3.929 4.120 0.012 0.000 0.248 297 V C 2.483 178.511 176.094 -0.110 0.000 1.051 297 V CA 1.971 64.228 62.300 -0.073 0.000 1.048 297 V CB -0.917 30.819 31.823 -0.145 0.000 0.666 297 V HN 0.400 nan 8.190 nan 0.000 0.456 298 R N 0.231 120.626 120.500 -0.175 0.000 2.094 298 R HA -0.263 4.085 4.340 0.012 0.000 0.239 298 R C 2.499 178.771 176.300 -0.046 0.000 1.137 298 R CA 2.779 58.796 56.100 -0.138 0.000 0.943 298 R CB -0.373 29.892 30.300 -0.057 0.000 0.850 298 R HN 0.818 nan 8.270 nan 0.000 0.433 299 Q N -1.024 118.774 119.800 -0.004 0.000 2.373 299 Q HA 0.045 4.392 4.340 0.012 0.000 0.210 299 Q C 0.141 176.172 176.000 0.053 0.000 0.913 299 Q CA 0.081 55.871 55.803 -0.021 0.000 0.911 299 Q CB 0.444 29.088 28.738 -0.158 0.000 1.040 299 Q HN 0.279 nan 8.270 nan 0.000 0.521 300 C N 1.103 120.480 119.300 0.128 0.000 2.595 300 C HA 0.315 4.782 4.460 0.012 0.000 0.384 300 C C 0.830 175.844 174.990 0.041 0.000 1.289 300 C CA -0.551 58.537 59.018 0.117 0.000 2.372 300 C CB 0.880 28.686 27.740 0.110 0.000 2.593 300 C HN 0.465 nan 8.230 nan 0.000 0.639 301 S N 0.913 116.631 115.700 0.030 0.000 2.558 301 S HA 0.204 4.681 4.470 0.012 0.000 0.288 301 S C 1.275 175.877 174.600 0.003 0.000 1.318 301 S CA 0.354 58.560 58.200 0.009 0.000 1.056 301 S CB 0.577 63.779 63.200 0.004 0.000 0.853 301 S HN 0.984 nan 8.310 nan 0.000 0.505 302 G N 2.795 111.592 108.800 -0.006 0.000 2.848 302 G HA2 0.193 4.160 3.960 0.012 0.000 0.208 302 G HA3 0.193 4.160 3.960 0.012 0.000 0.208 302 G C -0.107 174.789 174.900 -0.006 0.000 1.152 302 G CA 0.126 45.219 45.100 -0.012 0.000 0.789 302 G HN 0.597 nan 8.290 nan 0.000 0.531 303 V N 0.978 120.894 119.914 0.003 0.000 2.407 303 V HA 0.381 4.508 4.120 0.012 0.000 0.291 303 V C 0.437 176.552 176.094 0.035 0.000 1.018 303 V CA -0.871 61.438 62.300 0.014 0.000 0.842 303 V CB 1.328 33.159 31.823 0.014 0.000 0.996 303 V HN 0.211 nan 8.190 nan 0.000 0.426 304 T N 3.614 118.193 114.554 0.041 0.000 2.898 304 T HA 0.226 4.583 4.350 0.012 0.000 0.301 304 T C -0.004 174.785 174.700 0.149 0.000 1.049 304 T CA -0.152 61.988 62.100 0.068 0.000 1.095 304 T CB 0.324 69.213 68.868 0.035 0.000 0.976 304 T HN 0.376 nan 8.240 nan 0.000 0.539 305 F N 6.260 126.190 119.950 -0.032 0.000 2.678 305 F HA 0.330 4.864 4.527 0.012 0.000 0.358 305 F C 0.403 176.181 175.800 -0.035 0.000 1.256 305 F CA -0.211 57.771 58.000 -0.031 0.000 1.278 305 F CB -1.974 37.008 39.000 -0.030 0.000 1.681 305 F HN 1.049 nan 8.300 nan 0.000 0.661 306 Q N 0.000 119.841 119.800 0.069 0.000 2.315 306 Q HA 0.000 4.347 4.340 0.012 0.000 0.214 306 Q CA 0.000 55.767 55.803 -0.061 0.000 1.022 306 Q CB 0.000 28.584 28.738 -0.257 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481