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 1mio_1_A DATA FIRST_RESID 2 DATA SEQUENCE SENLKDEILE KYIPKTKKTR SGHIVIKTEE TPNPEIVANT RTVPGIITAR DATA SEQUENCE GCAYAGCKGV VMGPIKDMVH ITHGPIGCSF YTWGGRRFKS KPENGTGLNF DATA SEQUENCE NEYVFSTDMQ ESDIVFGGVN KLKDAIHEAY EMFHPAAIGV YATCPVGLIG DATA SEQUENCE DDILAVAATA SKEIGIPVHA FSCEGYKGVS QSAGHHIANN TVMTDIIGKG DATA SEQUENCE NKEQKKYSIN VLGEYNIGGD AWEMDRVLEK IGYHVNATLT GDATYEKVQN DATA SEQUENCE ADKADLNLVQ CHRSINYIAE MMETKYGIPW IKCNFIGVDG IVETLRDMAK DATA SEQUENCE CFDDPELTKR TEEVIAEEIA AIQDDLDYFK EKLQGKTACL YVGGSRSHTY DATA SEQUENCE MNMLKSFGVD SLVAGFEFAH RDDYEGREVI PTIKIDADSK NIPEITVTPD DATA SEQUENCE EQKYRVVIPE DKVEELKKAG VPLSSYGGMM KEMHDGTILI DDMNHHDMEV DATA SEQUENCE VLEKLKPDMF FAGIKEKFVI QKGGVLSKQL HSYDYNGPYA GFRGVVNFGH DATA SEQUENCE ELVNGIYTPA WKMITPPWKK ASSES 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.592 174.600 -0.013 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 E N 1.072 121.267 120.200 -0.009 0.000 2.675 3 E HA 0.243 4.592 4.350 -0.001 0.000 0.388 3 E C -1.689 174.911 176.600 -0.000 0.000 1.064 3 E CA -0.014 56.382 56.400 -0.007 0.000 0.749 3 E CB -0.084 29.609 29.700 -0.012 0.000 1.534 3 E HN 0.386 nan 8.360 nan 0.000 0.388 4 N N 2.072 120.773 118.700 0.002 0.000 2.375 4 N HA 0.058 4.798 4.740 -0.001 0.000 0.220 4 N C 1.153 176.671 175.510 0.014 0.000 1.170 4 N CA -0.014 53.041 53.050 0.008 0.000 0.833 4 N CB 0.306 38.797 38.487 0.006 0.000 1.069 4 N HN 0.410 nan 8.380 nan 0.000 0.479 5 L N 0.427 121.658 121.223 0.014 0.000 2.027 5 L HA -0.020 4.319 4.340 -0.001 0.000 0.206 5 L C 2.141 179.031 176.870 0.034 0.000 1.074 5 L CA 1.722 56.575 54.840 0.021 0.000 0.745 5 L CB -0.228 41.842 42.059 0.019 0.000 0.898 5 L HN -0.013 nan 8.230 nan 0.000 0.433 6 K N 0.204 120.622 120.400 0.030 0.000 2.020 6 K HA -0.233 4.086 4.320 -0.001 0.000 0.212 6 K C 1.734 178.366 176.600 0.052 0.000 1.050 6 K CA 2.349 58.659 56.287 0.039 0.000 0.929 6 K CB -0.549 31.965 32.500 0.023 0.000 0.714 6 K HN 0.463 nan 8.250 nan 0.000 0.443 7 D N 0.537 120.961 120.400 0.039 0.000 2.144 7 D HA -0.138 4.501 4.640 -0.001 0.000 0.199 7 D C 1.893 178.226 176.300 0.055 0.000 0.984 7 D CA 0.820 54.846 54.000 0.043 0.000 0.834 7 D CB -0.081 40.735 40.800 0.027 0.000 0.955 7 D HN 0.222 nan 8.370 nan 0.000 0.465 8 E N 0.328 120.556 120.200 0.047 0.000 2.072 8 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 8 E C 2.249 178.893 176.600 0.075 0.000 0.985 8 E CA 0.379 56.805 56.400 0.043 0.000 0.801 8 E CB -0.121 29.592 29.700 0.022 0.000 0.750 8 E HN 0.372 nan 8.360 nan 0.000 0.452 9 I N 0.613 121.243 120.570 0.100 0.000 2.142 9 I HA -0.301 3.869 4.170 -0.001 0.000 0.240 9 I C 2.556 178.796 176.117 0.204 0.000 1.078 9 I CA 0.916 62.315 61.300 0.165 0.000 1.343 9 I CB -0.396 37.695 38.000 0.151 0.000 1.046 9 I HN 0.085 nan 8.210 nan 0.000 0.405 10 L N 0.269 121.618 121.223 0.209 0.000 2.042 10 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 10 L C 2.667 179.687 176.870 0.249 0.000 1.076 10 L CA 1.253 56.272 54.840 0.297 0.000 0.749 10 L CB -0.627 41.532 42.059 0.167 0.000 0.893 10 L HN 0.285 nan 8.230 nan 0.000 0.432 11 E N 0.613 120.893 120.200 0.134 0.000 2.209 11 E HA -0.219 4.131 4.350 -0.001 0.000 0.196 11 E C 1.010 177.656 176.600 0.077 0.000 0.993 11 E CA 0.811 57.268 56.400 0.095 0.000 0.819 11 E CB 0.000 29.736 29.700 0.059 0.000 0.745 11 E HN 0.256 nan 8.360 nan 0.000 0.477 12 K N 0.182 120.612 120.400 0.049 0.000 2.231 12 K HA 0.101 4.420 4.320 -0.001 0.000 0.275 12 K C -1.655 174.882 176.600 -0.105 0.000 1.105 12 K CA -0.041 56.257 56.287 0.018 0.000 0.931 12 K CB -0.072 32.471 32.500 0.071 0.000 1.296 12 K HN -0.216 nan 8.250 nan 0.000 0.446 13 Y N 3.037 123.342 120.300 0.009 0.000 2.357 13 Y HA 0.201 4.751 4.550 -0.001 0.000 0.319 13 Y C -0.888 175.003 175.900 -0.015 0.000 1.225 13 Y CA -1.212 56.866 58.100 -0.038 0.000 1.095 13 Y CB 0.724 39.139 38.460 -0.076 0.000 1.302 13 Y HN 0.435 nan 8.280 nan 0.000 0.429 14 I N 7.086 127.766 120.570 0.183 0.000 2.683 14 I HA 0.056 4.225 4.170 -0.001 0.000 0.286 14 I C -1.264 174.897 176.117 0.072 0.000 1.175 14 I CA -1.851 59.509 61.300 0.099 0.000 1.429 14 I CB 0.754 38.801 38.000 0.079 0.000 1.371 14 I HN 0.398 nan 8.210 nan 0.000 0.569 15 P HA -0.173 nan 4.420 nan 0.000 0.222 15 P C 0.964 178.265 177.300 0.002 0.000 1.153 15 P CA 1.078 64.196 63.100 0.030 0.000 0.798 15 P CB -0.020 31.695 31.700 0.026 0.000 0.796 16 K N 0.142 120.542 120.400 0.001 0.000 2.152 16 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 16 K C 1.547 178.122 176.600 -0.043 0.000 1.048 16 K CA 1.661 57.940 56.287 -0.014 0.000 0.933 16 K CB -2.267 30.230 32.500 -0.005 0.000 0.721 16 K HN 0.100 nan 8.250 nan 0.000 0.447 17 T N 1.420 115.941 114.554 -0.054 0.000 2.896 17 T HA -0.024 4.325 4.350 -0.001 0.000 0.263 17 T C 1.862 176.389 174.700 -0.288 0.000 1.050 17 T CA 1.120 63.131 62.100 -0.148 0.000 1.140 17 T CB 0.005 68.818 68.868 -0.092 0.000 0.877 17 T HN 0.341 nan 8.240 nan 0.000 0.457 18 K N 1.037 121.330 120.400 -0.179 0.000 2.148 18 K HA -0.047 4.273 4.320 -0.001 0.000 0.204 18 K C 1.986 178.501 176.600 -0.141 0.000 1.050 18 K CA 1.034 57.207 56.287 -0.189 0.000 0.942 18 K CB 0.039 32.539 32.500 -0.001 0.000 0.724 18 K HN 0.143 nan 8.250 nan 0.000 0.446 19 K N -0.439 119.908 120.400 -0.089 0.000 2.288 19 K HA -0.061 4.259 4.320 -0.001 0.000 0.201 19 K C 1.914 178.480 176.600 -0.055 0.000 1.048 19 K CA 1.509 57.762 56.287 -0.057 0.000 0.956 19 K CB 0.152 32.633 32.500 -0.033 0.000 0.746 19 K HN 0.306 nan 8.250 nan 0.000 0.461 20 T N -1.930 112.577 114.554 -0.080 0.000 3.009 20 T HA 0.076 4.426 4.350 -0.001 0.000 0.258 20 T C 1.866 176.591 174.700 0.042 0.000 1.063 20 T CA 0.103 62.191 62.100 -0.021 0.000 1.139 20 T CB 0.133 68.977 68.868 -0.040 0.000 0.890 20 T HN -0.073 nan 8.240 nan 0.000 0.471 21 R N 1.672 122.095 120.500 -0.129 0.000 2.119 21 R HA 0.039 4.379 4.340 -0.001 0.000 0.222 21 R C 3.065 179.353 176.300 -0.019 0.000 1.088 21 R CA 1.408 57.410 56.100 -0.164 0.000 0.984 21 R CB -0.799 29.121 30.300 -0.633 0.000 0.884 21 R HN 0.716 nan 8.270 nan 0.000 0.447 22 S N -0.063 115.608 115.700 -0.047 0.000 2.359 22 S HA -0.137 4.333 4.470 -0.001 0.000 0.223 22 S C 2.229 176.816 174.600 -0.021 0.000 1.039 22 S CA 1.425 59.615 58.200 -0.018 0.000 1.042 22 S CB -1.075 62.110 63.200 -0.025 0.000 0.915 22 S HN 0.391 nan 8.310 nan 0.000 0.439 23 G N 0.825 109.592 108.800 -0.054 0.000 2.516 23 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.221 23 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.221 23 G C 1.060 175.760 174.900 -0.333 0.000 1.107 23 G CA 1.186 46.180 45.100 -0.176 0.000 0.747 23 G HN 0.761 nan 8.290 nan 0.000 0.567 24 H N -0.669 118.357 119.070 -0.074 0.000 2.497 24 H HA 0.313 4.868 4.556 -0.001 0.000 0.282 24 H C 0.678 175.960 175.328 -0.077 0.000 1.003 24 H CA 0.186 56.189 56.048 -0.075 0.000 1.307 24 H CB 0.338 30.073 29.762 -0.045 0.000 1.437 24 H HN 0.277 nan 8.280 nan 0.000 0.544 25 I N 1.450 122.036 120.570 0.027 0.000 2.412 25 I HA 0.320 4.489 4.170 -0.001 0.000 0.296 25 I C -0.483 175.614 176.117 -0.033 0.000 0.987 25 I CA -0.902 60.406 61.300 0.013 0.000 1.180 25 I CB 1.860 39.886 38.000 0.044 0.000 1.340 25 I HN -0.117 nan 8.210 nan 0.000 0.455 26 V N 3.477 123.365 119.914 -0.043 0.000 3.181 26 V HA 0.679 4.798 4.120 -0.001 0.000 0.308 26 V C -0.839 175.239 176.094 -0.027 0.000 1.214 26 V CA -0.894 61.377 62.300 -0.048 0.000 1.053 26 V CB 2.258 34.035 31.823 -0.076 0.000 1.069 26 V HN 0.530 nan 8.190 nan 0.000 0.441 27 I N 1.250 121.805 120.570 -0.026 0.000 2.466 27 I HA 0.542 4.712 4.170 -0.001 0.000 0.289 27 I C -0.399 175.704 176.117 -0.023 0.000 1.026 27 I CA -0.594 60.694 61.300 -0.020 0.000 1.078 27 I CB 1.972 39.960 38.000 -0.019 0.000 1.249 27 I HN 0.592 nan 8.210 nan 0.000 0.429 28 K N 4.299 124.687 120.400 -0.019 0.000 2.183 28 K HA 0.639 4.959 4.320 -0.001 0.000 0.274 28 K C -1.243 175.339 176.600 -0.029 0.000 1.009 28 K CA -0.093 56.182 56.287 -0.019 0.000 0.888 28 K CB 1.341 33.837 32.500 -0.007 0.000 1.078 28 K HN 0.741 nan 8.250 nan 0.000 0.459 29 T N 4.658 119.194 114.554 -0.031 0.000 3.755 29 T HA 0.096 4.446 4.350 -0.001 0.000 0.327 29 T C -0.088 174.593 174.700 -0.032 0.000 0.801 29 T CA -0.590 61.487 62.100 -0.038 0.000 1.026 29 T CB 0.841 69.687 68.868 -0.038 0.000 1.040 29 T HN 0.687 nan 8.240 nan 0.000 0.470 30 E N 1.475 121.657 120.200 -0.030 0.000 4.390 30 E HA -0.361 3.989 4.350 -0.001 0.000 0.198 30 E C 1.443 178.030 176.600 -0.021 0.000 1.342 30 E CA 2.718 59.103 56.400 -0.025 0.000 2.211 30 E CB -0.723 28.961 29.700 -0.028 0.000 1.917 30 E HN 0.755 nan 8.360 nan 0.000 0.280 31 E N 0.163 120.350 120.200 -0.021 0.000 2.077 31 E HA -0.066 4.283 4.350 -0.001 0.000 0.193 31 E C 1.193 177.782 176.600 -0.018 0.000 0.989 31 E CA 1.792 58.181 56.400 -0.018 0.000 0.800 31 E CB -0.137 29.553 29.700 -0.018 0.000 0.746 31 E HN 0.459 nan 8.360 nan 0.000 0.452 32 T N 0.654 115.196 114.554 -0.021 0.000 3.336 32 T HA 0.378 4.727 4.350 -0.001 0.000 0.384 32 T C -2.741 171.946 174.700 -0.022 0.000 1.704 32 T CA -2.101 59.987 62.100 -0.021 0.000 1.334 32 T CB 0.702 69.556 68.868 -0.023 0.000 1.131 32 T HN -0.149 nan 8.240 nan 0.000 0.684 33 P HA 0.247 nan 4.420 nan 0.000 0.271 33 P C -0.042 177.245 177.300 -0.021 0.000 1.216 33 P CA -0.197 62.892 63.100 -0.019 0.000 0.771 33 P CB 0.125 31.814 31.700 -0.019 0.000 0.864 34 N N -0.198 118.490 118.700 -0.021 0.000 2.667 34 N HA -0.136 4.604 4.740 -0.001 0.000 0.263 34 N C -2.102 173.395 175.510 -0.022 0.000 1.038 34 N CA 0.360 53.397 53.050 -0.021 0.000 0.749 34 N CB -1.424 37.048 38.487 -0.026 0.000 0.892 34 N HN 0.456 nan 8.380 nan 0.000 0.546 35 P HA 0.041 nan 4.420 nan 0.000 0.272 35 P C -0.039 177.237 177.300 -0.040 0.000 1.230 35 P CA 0.049 63.129 63.100 -0.033 0.000 0.788 35 P CB 0.838 32.516 31.700 -0.037 0.000 0.949 36 E N 0.422 120.595 120.200 -0.045 0.000 2.390 36 E HA 0.310 4.659 4.350 -0.001 0.000 0.261 36 E C -0.213 176.327 176.600 -0.099 0.000 1.076 36 E CA -0.294 56.073 56.400 -0.055 0.000 0.905 36 E CB 0.683 30.354 29.700 -0.048 0.000 0.984 36 E HN 0.402 nan 8.360 nan 0.000 0.427 37 I N 1.628 122.115 120.570 -0.138 0.000 2.647 37 I HA 0.205 4.375 4.170 -0.001 0.000 0.295 37 I C -0.992 174.976 176.117 -0.248 0.000 1.078 37 I CA -1.065 60.086 61.300 -0.248 0.000 1.048 37 I CB 1.656 39.404 38.000 -0.419 0.000 1.239 37 I HN 0.235 nan 8.210 nan 0.000 0.421 38 V N 4.760 124.456 119.914 -0.363 0.000 2.432 38 V HA 0.915 5.035 4.120 -0.001 0.000 0.275 38 V C 0.152 176.072 176.094 -0.289 0.000 1.043 38 V CA -0.207 61.910 62.300 -0.305 0.000 0.925 38 V CB 0.455 32.091 31.823 -0.312 0.000 0.985 38 V HN 0.790 nan 8.190 nan 0.000 0.466 39 A N 3.314 126.121 122.820 -0.021 0.000 2.430 39 A HA 0.738 5.057 4.320 -0.001 0.000 0.300 39 A C 0.421 178.094 177.584 0.149 0.000 1.124 39 A CA -0.509 51.628 52.037 0.167 0.000 0.766 39 A CB 0.748 19.933 19.000 0.309 0.000 1.328 39 A HN 1.548 nan 8.150 nan 0.000 0.424 40 N N -0.581 118.208 118.700 0.149 0.000 2.716 40 N HA -0.175 4.565 4.740 -0.001 0.000 0.250 40 N C 0.120 175.666 175.510 0.059 0.000 1.033 40 N CA 0.761 53.820 53.050 0.015 0.000 0.727 40 N CB -0.780 37.514 38.487 -0.323 0.000 0.950 40 N HN 0.964 nan 8.380 nan 0.000 0.541 41 T N -1.348 113.292 114.554 0.144 0.000 2.874 41 T HA 0.443 4.793 4.350 -0.001 0.000 0.281 41 T C 0.648 175.402 174.700 0.091 0.000 0.994 41 T CA -0.845 61.336 62.100 0.134 0.000 1.015 41 T CB 1.289 70.303 68.868 0.243 0.000 1.028 41 T HN 0.483 nan 8.240 nan 0.000 0.523 42 R N 0.015 120.553 120.500 0.064 0.000 2.615 42 R HA 0.482 4.821 4.340 -0.001 0.000 0.270 42 R C -0.574 175.747 176.300 0.034 0.000 1.081 42 R CA -0.631 55.500 56.100 0.052 0.000 1.154 42 R CB -0.316 30.009 30.300 0.042 0.000 1.063 42 R HN 0.589 nan 8.270 nan 0.000 0.519 43 T N 1.262 115.841 114.554 0.042 0.000 2.817 43 T HA 0.210 4.559 4.350 -0.001 0.000 0.293 43 T C 0.123 174.833 174.700 0.016 0.000 0.964 43 T CA -0.871 61.246 62.100 0.028 0.000 1.085 43 T CB 1.260 70.164 68.868 0.059 0.000 0.921 43 T HN 0.349 nan 8.240 nan 0.000 0.502 44 V N 6.086 125.995 119.914 -0.007 0.000 2.529 44 V HA 0.129 4.249 4.120 -0.001 0.000 0.292 44 V C -1.799 174.305 176.094 0.017 0.000 1.028 44 V CA -1.218 61.078 62.300 -0.007 0.000 1.074 44 V CB -0.030 31.769 31.823 -0.040 0.000 0.958 44 V HN 0.763 nan 8.190 nan 0.000 0.481 45 P HA 0.339 nan 4.420 nan 0.000 0.276 45 P C 0.545 177.865 177.300 0.034 0.000 1.235 45 P CA 0.634 63.750 63.100 0.027 0.000 0.772 45 P CB 0.813 32.526 31.700 0.022 0.000 0.871 46 G N 2.590 111.413 108.800 0.038 0.000 2.289 46 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.280 46 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.280 46 G C -0.227 174.707 174.900 0.056 0.000 1.089 46 G CA -0.417 44.709 45.100 0.042 0.000 0.939 46 G HN 0.520 nan 8.290 nan 0.000 0.499 47 I N 0.394 121.002 120.570 0.062 0.000 2.619 47 I HA 0.308 4.478 4.170 -0.001 0.000 0.292 47 I C 0.121 176.286 176.117 0.080 0.000 1.100 47 I CA -1.408 59.941 61.300 0.081 0.000 1.043 47 I CB 1.658 39.707 38.000 0.081 0.000 1.239 47 I HN -0.090 nan 8.210 nan 0.000 0.420 48 I N 4.877 125.507 120.570 0.100 0.000 2.460 48 I HA 0.078 4.247 4.170 -0.001 0.000 0.297 48 I C 0.609 176.786 176.117 0.100 0.000 1.139 48 I CA 0.612 61.969 61.300 0.094 0.000 1.340 48 I CB -0.734 37.337 38.000 0.117 0.000 1.444 48 I HN 0.450 nan 8.210 nan 0.000 0.557 49 T N 4.385 118.997 114.554 0.096 0.000 2.895 49 T HA 0.596 4.946 4.350 -0.001 0.000 0.283 49 T C 0.959 175.745 174.700 0.142 0.000 1.014 49 T CA -0.353 61.823 62.100 0.126 0.000 1.037 49 T CB 1.577 70.520 68.868 0.126 0.000 1.006 49 T HN 0.636 nan 8.240 nan 0.000 0.468 50 A N 4.017 126.962 122.820 0.209 0.000 2.238 50 A HA 0.264 4.583 4.320 -0.001 0.000 0.208 50 A C 1.180 178.892 177.584 0.212 0.000 1.177 50 A CA 0.186 52.355 52.037 0.221 0.000 0.804 50 A CB -0.170 19.033 19.000 0.337 0.000 0.823 50 A HN 0.752 nan 8.150 nan 0.000 0.482 51 R N -0.543 120.086 120.500 0.214 0.000 2.641 51 R HA 0.382 4.722 4.340 -0.001 0.000 0.269 51 R C 0.984 177.374 176.300 0.149 0.000 1.074 51 R CA 0.461 56.692 56.100 0.219 0.000 1.133 51 R CB 0.702 31.135 30.300 0.222 0.000 1.029 51 R HN 0.348 nan 8.270 nan 0.000 0.488 52 G N 0.559 109.440 108.800 0.136 0.000 2.782 52 G HA2 0.413 4.372 3.960 -0.001 0.000 0.201 52 G HA3 0.413 4.372 3.960 -0.001 0.000 0.201 52 G C -0.555 174.375 174.900 0.049 0.000 1.374 52 G CA -0.410 44.736 45.100 0.077 0.000 1.039 52 G HN 0.799 nan 8.290 nan 0.000 0.576 53 C N -3.335 115.981 119.300 0.027 0.000 2.973 53 C HA 0.833 5.292 4.460 -0.001 0.000 0.329 53 C C 1.932 176.906 174.990 -0.026 0.000 1.327 53 C CA 0.047 59.077 59.018 0.019 0.000 1.632 53 C CB 1.232 29.004 27.740 0.053 0.000 2.098 53 C HN 1.085 nan 8.230 nan 0.000 0.469 54 A N -0.034 122.767 122.820 -0.032 0.000 1.892 54 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 54 A C 1.924 179.486 177.584 -0.036 0.000 1.188 54 A CA 2.340 54.336 52.037 -0.070 0.000 0.631 54 A CB -1.330 17.632 19.000 -0.064 0.000 0.822 54 A HN 1.274 nan 8.150 nan 0.000 0.447 55 Y N 0.609 120.861 120.300 -0.079 0.000 2.207 55 Y HA -0.122 4.428 4.550 -0.001 0.000 0.287 55 Y C 2.594 178.445 175.900 -0.081 0.000 1.156 55 Y CA 1.336 59.407 58.100 -0.048 0.000 1.182 55 Y CB -0.454 37.998 38.460 -0.012 0.000 0.979 55 Y HN 0.324 nan 8.280 nan 0.000 0.521 56 A N 0.038 122.866 122.820 0.012 0.000 1.908 56 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 56 A C 2.435 179.891 177.584 -0.214 0.000 1.181 56 A CA 1.825 53.814 52.037 -0.081 0.000 0.627 56 A CB -1.622 17.375 19.000 -0.006 0.000 0.818 56 A HN 0.595 nan 8.150 nan 0.000 0.445 57 G N -1.742 106.905 108.800 -0.255 0.000 2.408 57 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.215 57 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.215 57 G C 1.677 176.413 174.900 -0.273 0.000 1.156 57 G CA 1.165 46.064 45.100 -0.335 0.000 0.793 57 G HN 0.589 nan 8.290 nan 0.000 0.535 58 C N -0.273 118.872 119.300 -0.257 0.000 2.668 58 C HA 0.287 4.747 4.460 -0.001 0.000 0.283 58 C C 2.591 177.356 174.990 -0.376 0.000 1.317 58 C CA 1.553 60.442 59.018 -0.215 0.000 1.696 58 C CB -0.326 27.378 27.740 -0.062 0.000 2.138 58 C HN 0.314 nan 8.230 nan 0.000 0.520 59 K N 0.340 120.384 120.400 -0.593 0.000 2.007 59 K HA -0.022 4.298 4.320 -0.001 0.000 0.206 59 K C 2.046 178.165 176.600 -0.801 0.000 1.047 59 K CA 1.999 57.650 56.287 -1.060 0.000 0.937 59 K CB -0.942 30.670 32.500 -1.480 0.000 0.718 59 K HN 0.591 nan 8.250 nan 0.000 0.438 60 G N 0.484 108.927 108.800 -0.594 0.000 2.394 60 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.215 60 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.215 60 G C 1.563 176.335 174.900 -0.214 0.000 1.165 60 G CA 0.590 45.507 45.100 -0.305 0.000 0.784 60 G HN 0.185 nan 8.290 nan 0.000 0.535 61 V N 0.080 119.822 119.914 -0.288 0.000 2.278 61 V HA -0.051 4.069 4.120 -0.001 0.000 0.238 61 V C 2.866 178.623 176.094 -0.562 0.000 1.039 61 V CA 1.347 63.435 62.300 -0.353 0.000 1.017 61 V CB -0.123 31.528 31.823 -0.287 0.000 0.657 61 V HN 0.205 nan 8.190 nan 0.000 0.462 62 V N -0.797 118.850 119.914 -0.444 0.000 2.300 62 V HA -0.150 3.969 4.120 -0.001 0.000 0.241 62 V C 2.408 178.322 176.094 -0.298 0.000 1.034 62 V CA 1.529 63.624 62.300 -0.343 0.000 1.021 62 V CB -0.549 31.186 31.823 -0.146 0.000 0.662 62 V HN 0.348 nan 8.190 nan 0.000 0.458 63 M N 0.737 120.114 119.600 -0.372 0.000 2.200 63 M HA 0.032 4.512 4.480 -0.001 0.000 0.265 63 M C 2.383 178.319 176.300 -0.607 0.000 1.066 63 M CA 1.718 56.793 55.300 -0.375 0.000 1.127 63 M CB -1.975 30.392 32.600 -0.388 0.000 1.379 63 M HN 0.443 nan 8.290 nan 0.000 0.420 64 G N 1.887 110.198 108.800 -0.816 0.000 2.703 64 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.222 64 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.222 64 G C -1.019 173.330 174.900 -0.919 0.000 1.183 64 G CA 1.032 45.591 45.100 -0.902 0.000 0.775 64 G HN 0.337 nan 8.290 nan 0.000 0.615 65 P HA -0.004 nan 4.420 nan 0.000 0.221 65 P C 0.705 177.871 177.300 -0.224 0.000 1.145 65 P CA 0.580 63.189 63.100 -0.817 0.000 0.795 65 P CB -0.057 31.280 31.700 -0.606 0.000 0.775 66 I N 1.206 121.741 120.570 -0.058 0.000 2.574 66 I HA -0.056 4.114 4.170 -0.001 0.000 0.291 66 I C 1.630 177.886 176.117 0.232 0.000 1.131 66 I CA 0.146 61.523 61.300 0.127 0.000 1.352 66 I CB 0.153 38.282 38.000 0.216 0.000 1.431 66 I HN 0.035 nan 8.210 nan 0.000 0.543 67 K N 3.516 124.007 120.400 0.151 0.000 2.515 67 K HA -0.100 4.219 4.320 -0.001 0.000 0.196 67 K C 0.118 176.759 176.600 0.068 0.000 1.038 67 K CA 0.796 57.173 56.287 0.151 0.000 0.967 67 K CB -0.110 32.461 32.500 0.119 0.000 0.780 67 K HN 0.640 nan 8.250 nan 0.000 0.483 68 D N 0.456 120.887 120.400 0.053 0.000 2.696 68 D HA 0.175 4.815 4.640 -0.001 0.000 0.269 68 D C -0.256 176.076 176.300 0.054 0.000 1.319 68 D CA -0.308 53.676 54.000 -0.027 0.000 0.826 68 D CB 0.027 40.807 40.800 -0.034 0.000 1.086 68 D HN 0.121 nan 8.370 nan 0.000 0.481 69 M N -0.124 119.478 119.600 0.004 0.000 2.598 69 M HA 0.459 4.939 4.480 -0.001 0.000 0.317 69 M C -0.618 175.555 176.300 -0.213 0.000 1.179 69 M CA -1.304 53.881 55.300 -0.192 0.000 0.936 69 M CB 3.122 35.453 32.600 -0.448 0.000 1.713 69 M HN -0.282 nan 8.290 nan 0.000 0.460 70 V N 2.389 122.099 119.914 -0.340 0.000 2.406 70 V HA 0.209 4.329 4.120 -0.001 0.000 0.272 70 V C -0.371 175.511 176.094 -0.354 0.000 1.043 70 V CA -0.440 61.490 62.300 -0.617 0.000 0.915 70 V CB 0.498 31.723 31.823 -0.997 0.000 0.988 70 V HN 0.626 nan 8.190 nan 0.000 0.466 71 H N 6.118 125.187 119.070 -0.003 0.000 2.641 71 H HA 0.401 4.957 4.556 -0.001 0.000 0.295 71 H C -0.152 175.306 175.328 0.217 0.000 1.070 71 H CA -0.242 55.924 56.048 0.198 0.000 1.257 71 H CB 1.778 31.583 29.762 0.072 0.000 1.393 71 H HN 0.621 nan 8.280 nan 0.000 0.464 72 I N 2.403 123.194 120.570 0.367 0.000 2.339 72 I HA 0.212 4.381 4.170 -0.001 0.000 0.290 72 I C -0.191 176.190 176.117 0.439 0.000 0.994 72 I CA -0.423 61.069 61.300 0.321 0.000 1.191 72 I CB 1.143 39.242 38.000 0.165 0.000 1.343 72 I HN 0.247 nan 8.210 nan 0.000 0.458 73 T N 6.526 121.309 114.554 0.382 0.000 2.761 73 T HA 0.017 4.367 4.350 -0.001 0.000 0.287 73 T C -0.016 174.891 174.700 0.343 0.000 0.931 73 T CA 0.260 62.607 62.100 0.412 0.000 1.164 73 T CB -0.559 68.510 68.868 0.335 0.000 0.876 73 T HN 0.512 nan 8.240 nan 0.000 0.534 74 H N 2.763 121.976 119.070 0.240 0.000 2.820 74 H HA 0.515 5.071 4.556 -0.001 0.000 0.278 74 H C 0.477 175.866 175.328 0.102 0.000 1.142 74 H CA -0.213 55.922 56.048 0.146 0.000 1.346 74 H CB -0.283 29.553 29.762 0.123 0.000 1.438 74 H HN 0.923 nan 8.280 nan 0.000 0.473 75 G N 4.664 113.405 108.800 -0.098 0.000 2.327 75 G HA2 0.018 3.977 3.960 -0.001 0.000 0.291 75 G HA3 0.018 3.977 3.960 -0.001 0.000 0.291 75 G C -3.280 171.576 174.900 -0.074 0.000 1.290 75 G CA -1.117 43.884 45.100 -0.164 0.000 0.857 75 G HN 0.343 nan 8.290 nan 0.000 0.520 76 P HA 0.316 nan 4.420 nan 0.000 0.272 76 P C 1.035 178.324 177.300 -0.018 0.000 1.240 76 P CA -0.530 62.548 63.100 -0.035 0.000 0.791 76 P CB 0.833 32.513 31.700 -0.033 0.000 0.978 77 I N 1.537 122.101 120.570 -0.010 0.000 2.361 77 I HA -0.139 4.031 4.170 -0.001 0.000 0.251 77 I C 2.058 178.177 176.117 0.003 0.000 1.133 77 I CA 1.935 63.233 61.300 -0.004 0.000 1.413 77 I CB -1.195 36.787 38.000 -0.030 0.000 1.073 77 I HN 0.471 nan 8.210 nan 0.000 0.424 78 G N -0.603 108.204 108.800 0.012 0.000 2.440 78 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 78 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 78 G C 1.724 176.735 174.900 0.185 0.000 1.154 78 G CA 1.069 46.215 45.100 0.077 0.000 0.767 78 G HN 0.514 nan 8.290 nan 0.000 0.552 79 C N 0.171 119.525 119.300 0.090 0.000 2.410 79 C HA 0.039 4.499 4.460 -0.001 0.000 0.281 79 C C 3.290 178.377 174.990 0.163 0.000 1.318 79 C CA 1.234 60.256 59.018 0.007 0.000 1.776 79 C CB -0.777 26.714 27.740 -0.415 0.000 1.942 79 C HN 0.468 nan 8.230 nan 0.000 0.508 80 S N -0.604 115.176 115.700 0.133 0.000 2.404 80 S HA -0.016 4.453 4.470 -0.001 0.000 0.223 80 S C 1.551 176.213 174.600 0.103 0.000 1.040 80 S CA 0.449 58.735 58.200 0.143 0.000 0.957 80 S CB -0.393 62.859 63.200 0.086 0.000 0.826 80 S HN 0.567 nan 8.310 nan 0.000 0.491 81 F N 1.274 121.163 119.950 -0.103 0.000 2.216 81 F HA -0.028 4.499 4.527 -0.001 0.000 0.300 81 F C 1.280 177.003 175.800 -0.128 0.000 1.085 81 F CA 1.351 59.256 58.000 -0.157 0.000 1.326 81 F CB -0.231 38.543 39.000 -0.377 0.000 1.027 81 F HN 0.290 nan 8.300 nan 0.000 0.497 82 Y N -0.410 120.036 120.300 0.243 0.000 2.529 82 Y HA 0.061 4.611 4.550 -0.001 0.000 0.290 82 Y C 1.846 177.800 175.900 0.091 0.000 1.177 82 Y CA 0.754 58.944 58.100 0.150 0.000 1.305 82 Y CB -0.998 37.574 38.460 0.185 0.000 1.047 82 Y HN 0.064 nan 8.280 nan 0.000 0.522 83 T N -4.422 110.254 114.554 0.203 0.000 3.258 83 T HA 0.035 4.385 4.350 -0.001 0.000 0.263 83 T C -0.365 174.405 174.700 0.116 0.000 0.983 83 T CA -0.312 61.867 62.100 0.132 0.000 0.907 83 T CB -0.490 68.447 68.868 0.115 0.000 1.096 83 T HN 0.192 nan 8.240 nan 0.000 0.556 84 W N 2.319 123.513 121.300 -0.176 0.000 2.253 84 W HA 0.559 5.218 4.660 -0.001 0.000 0.348 84 W C 0.982 177.357 176.519 -0.240 0.000 0.920 84 W CA -0.833 56.368 57.345 -0.240 0.000 1.518 84 W CB -0.407 28.807 29.460 -0.409 0.000 1.446 84 W HN 0.582 nan 8.180 nan 0.000 0.361 85 G N 2.615 111.423 108.800 0.014 0.000 2.189 85 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.267 85 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.267 85 G C 1.100 175.876 174.900 -0.207 0.000 0.975 85 G CA 0.503 45.500 45.100 -0.171 0.000 0.644 85 G HN 0.908 nan 8.290 nan 0.000 0.537 86 G N -0.613 108.097 108.800 -0.151 0.000 2.430 86 G HA2 0.098 4.058 3.960 -0.001 0.000 0.216 86 G HA3 0.098 4.058 3.960 -0.001 0.000 0.216 86 G C 0.972 175.794 174.900 -0.130 0.000 1.146 86 G CA 0.523 45.561 45.100 -0.103 0.000 0.793 86 G HN 0.449 nan 8.290 nan 0.000 0.537 87 R N 0.877 121.239 120.500 -0.229 0.000 2.216 87 R HA 0.285 4.624 4.340 -0.001 0.000 0.332 87 R C 0.002 175.971 176.300 -0.551 0.000 1.056 87 R CA -0.357 55.577 56.100 -0.277 0.000 0.901 87 R CB 0.511 30.720 30.300 -0.151 0.000 1.039 87 R HN 0.128 nan 8.270 nan 0.000 0.456 88 R N 4.142 124.450 120.500 -0.320 0.000 4.263 88 R HA 0.092 4.432 4.340 -0.001 0.000 0.248 88 R C -0.379 175.806 176.300 -0.190 0.000 1.796 88 R CA -0.180 55.758 56.100 -0.271 0.000 1.518 88 R CB -0.293 29.927 30.300 -0.133 0.000 1.342 88 R HN 0.297 nan 8.270 nan 0.000 0.706 89 F N 0.190 120.102 119.950 -0.064 0.000 2.466 89 F HA 0.268 4.795 4.527 -0.000 0.000 0.363 89 F C 0.282 176.034 175.800 -0.079 0.000 1.109 89 F CA -1.220 56.730 58.000 -0.085 0.000 1.161 89 F CB 0.214 39.183 39.000 -0.052 0.000 1.117 89 F HN -0.355 nan 8.300 nan 0.000 0.539 90 K N 3.332 123.710 120.400 -0.037 0.000 2.249 90 K HA 0.445 4.765 4.320 -0.001 0.000 0.280 90 K C -0.241 176.359 176.600 0.000 0.000 1.033 90 K CA -0.240 56.024 56.287 -0.039 0.000 0.946 90 K CB 1.515 33.908 32.500 -0.177 0.000 1.005 90 K HN 0.744 nan 8.250 nan 0.000 0.469 91 S N 1.716 117.566 115.700 0.251 0.000 2.671 91 S HA 0.689 5.159 4.470 -0.001 0.000 0.299 91 S C -1.008 173.839 174.600 0.411 0.000 1.116 91 S CA -1.024 57.365 58.200 0.315 0.000 0.912 91 S CB 1.818 65.163 63.200 0.241 0.000 1.130 91 S HN 0.532 nan 8.310 nan 0.000 0.501 92 K N -0.235 120.363 120.400 0.330 0.000 2.557 92 K HA 0.475 4.795 4.320 -0.001 0.000 0.257 92 K C -3.466 173.208 176.600 0.123 0.000 0.933 92 K CA -1.643 54.761 56.287 0.195 0.000 0.820 92 K CB 0.588 33.146 32.500 0.096 0.000 1.330 92 K HN 0.226 nan 8.250 nan 0.000 0.432 93 P HA -0.066 nan 4.420 nan 0.000 0.264 93 P C -0.639 176.682 177.300 0.035 0.000 1.183 93 P CA 0.053 63.177 63.100 0.040 0.000 0.763 93 P CB 0.676 32.391 31.700 0.025 0.000 0.807 94 E N 3.376 123.595 120.200 0.033 0.000 2.383 94 E HA -0.032 4.318 4.350 -0.001 0.000 0.257 94 E C 0.133 176.745 176.600 0.020 0.000 1.079 94 E CA 0.477 56.896 56.400 0.032 0.000 0.934 94 E CB -1.178 28.542 29.700 0.034 0.000 0.978 94 E HN 0.273 nan 8.360 nan 0.000 0.462 95 N N 3.585 122.294 118.700 0.014 0.000 2.727 95 N HA -0.286 4.454 4.740 -0.001 0.000 0.249 95 N C 0.612 176.126 175.510 0.007 0.000 1.048 95 N CA 1.254 54.309 53.050 0.007 0.000 0.714 95 N CB -1.138 37.357 38.487 0.013 0.000 0.959 95 N HN 0.790 nan 8.380 nan 0.000 0.544 96 G N -2.197 106.606 108.800 0.006 0.000 5.347 96 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.299 96 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.299 96 G C 0.147 175.056 174.900 0.015 0.000 1.492 96 G CA 0.298 45.404 45.100 0.009 0.000 0.991 96 G HN 0.597 nan 8.290 nan 0.000 0.749 97 T N 2.388 116.952 114.554 0.016 0.000 2.782 97 T HA 0.576 4.926 4.350 -0.001 0.000 0.298 97 T C 0.312 175.022 174.700 0.015 0.000 0.944 97 T CA 0.642 62.753 62.100 0.019 0.000 1.001 97 T CB 0.973 69.854 68.868 0.021 0.000 0.932 97 T HN 1.564 nan 8.240 nan 0.000 0.524 98 G N 2.787 111.592 108.800 0.008 0.000 2.753 98 G HA2 0.556 4.516 3.960 -0.001 0.000 0.295 98 G HA3 0.556 4.516 3.960 -0.001 0.000 0.295 98 G C -0.741 174.136 174.900 -0.039 0.000 1.437 98 G CA -0.896 44.203 45.100 -0.002 0.000 1.094 98 G HN 0.647 nan 8.290 nan 0.000 0.540 99 L N 1.622 122.793 121.223 -0.088 0.000 2.456 99 L HA 0.318 4.658 4.340 -0.001 0.000 0.272 99 L C 0.177 176.871 176.870 -0.293 0.000 1.189 99 L CA -0.435 54.256 54.840 -0.248 0.000 0.846 99 L CB 0.929 42.768 42.059 -0.367 0.000 1.111 99 L HN 0.523 nan 8.230 nan 0.000 0.475 100 N N 1.516 119.977 118.700 -0.399 0.000 2.454 100 N HA 0.303 5.042 4.740 -0.001 0.000 0.291 100 N C -0.799 174.559 175.510 -0.253 0.000 1.079 100 N CA -0.473 52.446 53.050 -0.218 0.000 0.893 100 N CB 0.997 39.486 38.487 0.004 0.000 1.512 100 N HN 0.262 nan 8.380 nan 0.000 0.497 101 F N 1.897 121.970 119.950 0.206 0.000 2.708 101 F HA 0.296 4.822 4.527 -0.001 0.000 0.300 101 F C 1.983 178.015 175.800 0.386 0.000 1.118 101 F CA -0.535 57.653 58.000 0.314 0.000 1.307 101 F CB -0.339 38.770 39.000 0.182 0.000 0.986 101 F HN 0.649 nan 8.300 nan 0.000 0.522 102 N N 1.960 120.903 118.700 0.406 0.000 2.272 102 N HA -0.213 4.527 4.740 -0.001 0.000 0.185 102 N C 0.792 176.476 175.510 0.290 0.000 1.014 102 N CA 1.722 54.981 53.050 0.349 0.000 0.870 102 N CB -0.066 38.587 38.487 0.276 0.000 0.975 102 N HN 0.567 nan 8.380 nan 0.000 0.433 103 E N -1.364 118.975 120.200 0.232 0.000 2.451 103 E HA 0.078 4.428 4.350 -0.001 0.000 0.194 103 E C -0.699 175.913 176.600 0.020 0.000 1.027 103 E CA -0.469 55.992 56.400 0.103 0.000 0.914 103 E CB -0.111 29.578 29.700 -0.018 0.000 1.054 103 E HN 0.356 nan 8.360 nan 0.000 0.461 104 Y N -0.172 120.161 120.300 0.054 0.000 2.524 104 Y HA 0.523 5.073 4.550 -0.000 0.000 0.344 104 Y C -0.409 175.119 175.900 -0.620 0.000 1.012 104 Y CA -1.237 56.623 58.100 -0.399 0.000 1.068 104 Y CB 2.459 40.546 38.460 -0.621 0.000 1.249 104 Y HN -0.181 nan 8.280 nan 0.000 0.468 105 V N 3.952 123.362 119.914 -0.839 0.000 2.532 105 V HA 0.397 4.516 4.120 -0.001 0.000 0.294 105 V C -1.348 174.395 176.094 -0.585 0.000 1.036 105 V CA -0.923 61.018 62.300 -0.597 0.000 0.876 105 V CB 0.718 32.080 31.823 -0.770 0.000 1.012 105 V HN 0.560 nan 8.190 nan 0.000 0.432 106 F N 3.142 123.017 119.950 -0.125 0.000 2.399 106 F HA 0.835 5.362 4.527 -0.000 0.000 0.328 106 F C 0.668 176.467 175.800 -0.001 0.000 1.084 106 F CA -0.263 57.688 58.000 -0.082 0.000 1.053 106 F CB 2.048 40.983 39.000 -0.109 0.000 1.209 106 F HN 0.441 nan 8.300 nan 0.000 0.502 107 S N -0.232 115.584 115.700 0.194 0.000 2.565 107 S HA 0.483 4.953 4.470 -0.001 0.000 0.274 107 S C -1.236 173.454 174.600 0.151 0.000 1.144 107 S CA -0.838 57.456 58.200 0.156 0.000 0.849 107 S CB 1.200 64.453 63.200 0.088 0.000 1.103 107 S HN 0.762 nan 8.310 nan 0.000 0.455 108 T N 1.173 115.830 114.554 0.171 0.000 2.781 108 T HA 0.507 4.856 4.350 -0.001 0.000 0.305 108 T C -0.566 174.205 174.700 0.118 0.000 1.001 108 T CA -0.642 61.554 62.100 0.159 0.000 0.950 108 T CB 0.233 69.246 68.868 0.242 0.000 0.955 108 T HN 0.635 nan 8.240 nan 0.000 0.471 109 D N 3.996 124.441 120.400 0.076 0.000 2.325 109 D HA 0.325 4.965 4.640 -0.001 0.000 0.251 109 D C 0.206 176.526 176.300 0.034 0.000 1.196 109 D CA -0.575 53.452 54.000 0.045 0.000 0.866 109 D CB 0.675 41.492 40.800 0.028 0.000 1.101 109 D HN 0.477 nan 8.370 nan 0.000 0.476 110 M N 2.659 122.267 119.600 0.012 0.000 2.243 110 M HA 0.170 4.650 4.480 -0.001 0.000 0.341 110 M C -0.194 176.106 176.300 -0.000 0.000 1.130 110 M CA 0.295 55.594 55.300 -0.001 0.000 1.162 110 M CB 0.886 33.453 32.600 -0.055 0.000 1.497 110 M HN 0.470 nan 8.290 nan 0.000 0.456 111 Q N 0.922 120.727 119.800 0.008 0.000 2.633 111 Q HA 0.184 4.524 4.340 -0.001 0.000 0.292 111 Q C 0.169 176.170 176.000 0.001 0.000 1.089 111 Q CA -0.431 55.379 55.803 0.010 0.000 0.811 111 Q CB 1.170 29.926 28.738 0.029 0.000 1.472 111 Q HN 0.718 nan 8.270 nan 0.000 0.464 112 E N 0.558 120.757 120.200 -0.002 0.000 2.072 112 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 112 E C 1.419 177.997 176.600 -0.036 0.000 0.985 112 E CA 2.335 58.721 56.400 -0.023 0.000 0.801 112 E CB -0.039 29.650 29.700 -0.018 0.000 0.750 112 E HN 0.561 nan 8.360 nan 0.000 0.452 113 S N -0.077 115.636 115.700 0.022 0.000 2.406 113 S HA -0.111 4.359 4.470 -0.001 0.000 0.228 113 S C 1.449 176.113 174.600 0.107 0.000 1.020 113 S CA 1.008 59.260 58.200 0.085 0.000 0.965 113 S CB -0.337 62.999 63.200 0.227 0.000 0.798 113 S HN 0.219 nan 8.310 nan 0.000 0.488 114 D N 1.968 122.417 120.400 0.082 0.000 2.144 114 D HA 0.003 4.643 4.640 -0.001 0.000 0.199 114 D C 1.942 178.259 176.300 0.028 0.000 0.984 114 D CA 0.778 54.827 54.000 0.082 0.000 0.834 114 D CB -0.258 40.579 40.800 0.062 0.000 0.955 114 D HN 0.338 nan 8.370 nan 0.000 0.465 115 I N 0.953 121.507 120.570 -0.027 0.000 2.202 115 I HA -0.151 4.018 4.170 -0.001 0.000 0.242 115 I C 2.567 178.621 176.117 -0.104 0.000 1.091 115 I CA 0.881 62.150 61.300 -0.052 0.000 1.368 115 I CB -1.107 36.857 38.000 -0.060 0.000 1.058 115 I HN -0.009 nan 8.210 nan 0.000 0.410 116 V N -2.917 116.857 119.914 -0.234 0.000 3.217 116 V HA -0.019 4.100 4.120 -0.001 0.000 0.264 116 V C 1.473 177.272 176.094 -0.491 0.000 1.135 116 V CA 1.163 63.201 62.300 -0.435 0.000 1.142 116 V CB -0.617 30.792 31.823 -0.690 0.000 0.754 116 V HN 0.188 nan 8.190 nan 0.000 0.484 117 F N 1.373 121.333 119.950 0.016 0.000 2.798 117 F HA 0.745 5.272 4.527 -0.001 0.000 0.328 117 F C 1.251 177.069 175.800 0.029 0.000 1.098 117 F CA -0.517 57.495 58.000 0.019 0.000 1.172 117 F CB 0.190 39.200 39.000 0.017 0.000 1.072 117 F HN 0.350 nan 8.300 nan 0.000 0.555 118 G N 0.791 109.688 108.800 0.162 0.000 3.399 118 G HA2 0.053 4.013 3.960 -0.001 0.000 0.685 118 G HA3 0.053 4.013 3.960 -0.001 0.000 0.685 118 G C 0.612 175.605 174.900 0.155 0.000 0.952 118 G CA -0.416 44.766 45.100 0.137 0.000 0.793 118 G HN 0.712 nan 8.290 nan 0.000 0.492 119 G N 0.584 109.481 108.800 0.162 0.000 3.414 119 G HA2 0.404 4.363 3.960 -0.001 0.000 0.258 119 G HA3 0.404 4.363 3.960 -0.001 0.000 0.258 119 G C 1.456 176.504 174.900 0.246 0.000 1.348 119 G CA 0.974 46.193 45.100 0.198 0.000 1.319 119 G HN 1.601 nan 8.290 nan 0.000 0.555 120 V N 0.102 120.114 119.914 0.164 0.000 2.548 120 V HA -0.100 4.020 4.120 -0.001 0.000 0.249 120 V C 2.187 178.298 176.094 0.028 0.000 1.055 120 V CA 2.165 64.512 62.300 0.079 0.000 1.065 120 V CB -0.262 31.603 31.823 0.070 0.000 0.681 120 V HN 0.640 nan 8.190 nan 0.000 0.462 121 N N -0.972 117.759 118.700 0.053 0.000 2.354 121 N HA -0.102 4.638 4.740 -0.001 0.000 0.179 121 N C 1.926 177.458 175.510 0.036 0.000 1.021 121 N CA 0.510 53.579 53.050 0.032 0.000 0.887 121 N CB -0.027 38.477 38.487 0.029 0.000 0.974 121 N HN 0.419 nan 8.380 nan 0.000 0.437 122 K N 0.428 120.868 120.400 0.065 0.000 2.155 122 K HA -0.096 4.224 4.320 -0.001 0.000 0.203 122 K C 1.860 178.494 176.600 0.057 0.000 1.052 122 K CA 0.479 56.809 56.287 0.071 0.000 0.948 122 K CB 0.018 32.584 32.500 0.110 0.000 0.728 122 K HN 0.125 nan 8.250 nan 0.000 0.448 123 L N 1.614 122.841 121.223 0.008 0.000 2.056 123 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 123 L C 2.121 178.977 176.870 -0.024 0.000 1.078 123 L CA 1.819 56.609 54.840 -0.083 0.000 0.749 123 L CB -0.473 41.348 42.059 -0.397 0.000 0.901 123 L HN -0.085 nan 8.230 nan 0.000 0.433 124 K N 0.081 120.479 120.400 -0.002 0.000 2.020 124 K HA -0.212 4.108 4.320 -0.001 0.000 0.212 124 K C 1.717 178.412 176.600 0.158 0.000 1.050 124 K CA 2.279 58.610 56.287 0.074 0.000 0.929 124 K CB -0.559 31.972 32.500 0.053 0.000 0.714 124 K HN 0.409 nan 8.250 nan 0.000 0.443 125 D N -0.280 120.158 120.400 0.063 0.000 2.123 125 D HA -0.031 4.608 4.640 -0.001 0.000 0.200 125 D C 1.802 178.152 176.300 0.083 0.000 0.976 125 D CA 1.500 55.511 54.000 0.019 0.000 0.831 125 D CB -0.501 40.286 40.800 -0.021 0.000 0.974 125 D HN 0.337 nan 8.370 nan 0.000 0.469 126 A N 0.714 123.582 122.820 0.079 0.000 1.940 126 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 126 A C 2.151 179.791 177.584 0.092 0.000 1.176 126 A CA 0.929 53.016 52.037 0.083 0.000 0.631 126 A CB -0.663 18.388 19.000 0.084 0.000 0.814 126 A HN 0.126 nan 8.150 nan 0.000 0.446 127 I N 0.087 120.714 120.570 0.096 0.000 2.264 127 I HA -0.167 4.003 4.170 -0.001 0.000 0.248 127 I C 0.311 176.480 176.117 0.086 0.000 1.111 127 I CA 1.007 62.324 61.300 0.028 0.000 1.382 127 I CB -0.436 37.522 38.000 -0.070 0.000 1.060 127 I HN 0.536 nan 8.210 nan 0.000 0.418 128 H N -1.263 117.820 119.070 0.022 0.000 2.632 128 H HA 0.674 5.230 4.556 -0.001 0.000 0.258 128 H C 0.317 175.655 175.328 0.016 0.000 1.278 128 H CA -0.738 55.364 56.048 0.090 0.000 1.352 128 H CB 0.572 30.401 29.762 0.112 0.000 1.418 128 H HN 0.209 nan 8.280 nan 0.000 0.513 129 E N 1.062 121.320 120.200 0.096 0.000 2.628 129 E HA 0.193 4.542 4.350 -0.001 0.000 0.275 129 E C 1.795 178.317 176.600 -0.131 0.000 1.118 129 E CA 0.650 57.029 56.400 -0.035 0.000 1.989 129 E CB -0.422 29.279 29.700 0.001 0.000 2.738 129 E HN 0.311 nan 8.360 nan 0.000 1.053 130 A N 0.843 123.642 122.820 -0.035 0.000 1.873 130 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 130 A C 2.041 179.575 177.584 -0.083 0.000 1.193 130 A CA 2.144 54.183 52.037 0.003 0.000 0.629 130 A CB -1.017 17.957 19.000 -0.043 0.000 0.826 130 A HN 0.534 nan 8.150 nan 0.000 0.447 131 Y N 0.528 120.719 120.300 -0.183 0.000 2.224 131 Y HA -0.190 4.359 4.550 -0.001 0.000 0.289 131 Y C 2.223 177.786 175.900 -0.561 0.000 1.146 131 Y CA 2.228 60.181 58.100 -0.246 0.000 1.182 131 Y CB -0.392 37.977 38.460 -0.151 0.000 0.983 131 Y HN 0.534 nan 8.280 nan 0.000 0.524 132 E N -0.264 119.444 120.200 -0.819 0.000 2.028 132 E HA -0.171 4.178 4.350 -0.001 0.000 0.190 132 E C 2.139 178.280 176.600 -0.765 0.000 0.984 132 E CA 1.409 57.319 56.400 -0.816 0.000 0.800 132 E CB -0.170 29.324 29.700 -0.343 0.000 0.758 132 E HN 0.572 nan 8.360 nan 0.000 0.448 133 M N -0.559 118.615 119.600 -0.711 0.000 2.099 133 M HA -0.077 4.403 4.480 -0.001 0.000 0.262 133 M C 1.586 177.330 176.300 -0.926 0.000 1.067 133 M CA 1.465 56.249 55.300 -0.859 0.000 1.124 133 M CB -0.046 31.840 32.600 -1.191 0.000 1.353 133 M HN 0.134 nan 8.290 nan 0.000 0.410 134 F N -2.473 117.270 119.950 -0.345 0.000 2.500 134 F HA 0.184 4.710 4.527 -0.001 0.000 0.285 134 F C 0.338 176.116 175.800 -0.037 0.000 1.088 134 F CA -0.234 57.670 58.000 -0.160 0.000 1.432 134 F CB -0.357 38.443 39.000 -0.333 0.000 1.131 134 F HN 0.080 nan 8.300 nan 0.000 0.582 135 H N 0.220 119.322 119.070 0.054 0.000 2.861 135 H HA -0.090 4.465 4.556 -0.001 0.000 0.319 135 H C -2.433 173.018 175.328 0.205 0.000 0.994 135 H CA -0.393 55.686 56.048 0.051 0.000 1.032 135 H CB -1.414 28.340 29.762 -0.013 0.000 1.615 135 H HN 0.148 nan 8.280 nan 0.000 0.357 136 P HA 0.119 nan 4.420 nan 0.000 0.280 136 P C 0.694 178.078 177.300 0.140 0.000 1.278 136 P CA 0.560 63.796 63.100 0.228 0.000 0.787 136 P CB 0.629 32.379 31.700 0.084 0.000 1.163 137 A N -0.579 122.272 122.820 0.050 0.000 1.887 137 A HA 0.473 4.792 4.320 -0.001 0.000 0.212 137 A C 0.970 178.419 177.584 -0.225 0.000 1.198 137 A CA 1.591 53.634 52.037 0.009 0.000 0.628 137 A CB -0.856 18.199 19.000 0.091 0.000 0.847 137 A HN 0.604 nan 8.150 nan 0.000 0.449 138 A N -1.206 121.344 122.820 -0.449 0.000 2.479 138 A HA 0.742 5.062 4.320 -0.001 0.000 0.296 138 A C -0.925 176.488 177.584 -0.286 0.000 1.121 138 A CA -0.507 51.210 52.037 -0.534 0.000 0.743 138 A CB 0.842 19.255 19.000 -0.979 0.000 1.323 138 A HN 0.237 nan 8.150 nan 0.000 0.415 139 I N 0.455 120.894 120.570 -0.219 0.000 2.562 139 I HA 0.584 4.754 4.170 -0.001 0.000 0.301 139 I C 0.603 176.673 176.117 -0.079 0.000 1.003 139 I CA -0.555 60.646 61.300 -0.166 0.000 1.127 139 I CB 2.316 40.226 38.000 -0.150 0.000 1.304 139 I HN 0.749 nan 8.210 nan 0.000 0.446 140 G N 4.348 113.147 108.800 -0.001 0.000 2.461 140 G HA2 0.616 4.575 3.960 -0.001 0.000 0.323 140 G HA3 0.616 4.575 3.960 -0.001 0.000 0.323 140 G C -1.293 173.628 174.900 0.034 0.000 1.229 140 G CA -0.351 44.819 45.100 0.116 0.000 0.941 140 G HN 0.313 nan 8.290 nan 0.000 0.477 141 V N 2.129 121.960 119.914 -0.139 0.000 2.384 141 V HA 0.287 4.407 4.120 -0.001 0.000 0.287 141 V C -0.548 175.444 176.094 -0.170 0.000 1.020 141 V CA -0.436 61.829 62.300 -0.058 0.000 0.850 141 V CB 1.202 32.995 31.823 -0.050 0.000 0.987 141 V HN 0.823 nan 8.190 nan 0.000 0.436 142 Y N 2.701 123.169 120.300 0.280 0.000 2.531 142 Y HA 0.581 5.131 4.550 -0.001 0.000 0.249 142 Y C 1.371 177.465 175.900 0.323 0.000 1.168 142 Y CA 0.116 58.397 58.100 0.301 0.000 1.226 142 Y CB 0.237 38.842 38.460 0.242 0.000 1.177 142 Y HN 0.769 nan 8.280 nan 0.000 0.527 143 A N 1.598 124.637 122.820 0.366 0.000 1.473 143 A HA -0.164 4.156 4.320 -0.001 0.000 0.191 143 A C 0.776 178.464 177.584 0.173 0.000 1.207 143 A CA 1.122 53.307 52.037 0.247 0.000 0.662 143 A CB -1.423 17.682 19.000 0.176 0.000 1.122 143 A HN 0.509 nan 8.150 nan 0.000 0.182 144 T N 0.126 114.692 114.554 0.019 0.000 2.852 144 T HA 0.478 4.828 4.350 -0.001 0.000 0.281 144 T C 1.695 176.363 174.700 -0.053 0.000 0.993 144 T CA -0.000 62.030 62.100 -0.117 0.000 0.933 144 T CB 0.662 69.374 68.868 -0.259 0.000 1.187 144 T HN 1.187 nan 8.240 nan 0.000 0.559 145 C N 1.632 120.916 119.300 -0.026 0.000 2.336 145 C HA -0.084 4.375 4.460 -0.001 0.000 0.272 145 C C 0.372 175.477 174.990 0.190 0.000 1.160 145 C CA 1.632 60.729 59.018 0.131 0.000 1.783 145 C CB -2.033 25.791 27.740 0.140 0.000 2.050 145 C HN 0.838 nan 8.230 nan 0.000 0.443 146 P HA 0.005 nan 4.420 nan 0.000 0.225 146 P C 1.474 178.808 177.300 0.057 0.000 1.156 146 P CA 1.385 64.519 63.100 0.056 0.000 0.787 146 P CB -0.293 31.405 31.700 -0.002 0.000 0.802 147 V N 0.722 120.658 119.914 0.035 0.000 2.407 147 V HA -0.155 3.964 4.120 -0.001 0.000 0.248 147 V C 2.888 179.045 176.094 0.107 0.000 1.055 147 V CA 2.368 64.694 62.300 0.045 0.000 1.049 147 V CB -1.986 29.855 31.823 0.030 0.000 0.662 147 V HN 0.169 nan 8.190 nan 0.000 0.455 148 G N 0.162 109.054 108.800 0.153 0.000 2.433 148 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.216 148 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.216 148 G C 1.470 176.463 174.900 0.155 0.000 1.186 148 G CA 0.950 46.167 45.100 0.194 0.000 0.779 148 G HN 0.367 nan 8.290 nan 0.000 0.543 149 L N 0.212 121.522 121.223 0.146 0.000 2.013 149 L HA -0.039 4.300 4.340 -0.001 0.000 0.212 149 L C 2.602 179.495 176.870 0.039 0.000 1.073 149 L CA 1.163 56.034 54.840 0.052 0.000 0.753 149 L CB -0.701 41.370 42.059 0.020 0.000 0.890 149 L HN 0.150 nan 8.230 nan 0.000 0.432 150 I N -0.819 119.780 120.570 0.047 0.000 3.111 150 I HA 0.039 4.209 4.170 -0.001 0.000 0.272 150 I C 1.749 177.899 176.117 0.055 0.000 1.268 150 I CA 1.021 62.344 61.300 0.039 0.000 1.467 150 I CB -0.390 37.629 38.000 0.033 0.000 1.087 150 I HN 0.425 nan 8.210 nan 0.000 0.467 151 G N -0.145 108.694 108.800 0.064 0.000 2.195 151 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.246 151 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.246 151 G C 0.023 174.968 174.900 0.075 0.000 0.984 151 G CA 0.126 45.263 45.100 0.063 0.000 0.633 151 G HN 0.370 nan 8.290 nan 0.000 0.525 152 D N 1.522 121.984 120.400 0.103 0.000 2.358 152 D HA 0.360 4.999 4.640 -0.001 0.000 0.258 152 D C -0.179 176.179 176.300 0.096 0.000 1.223 152 D CA 0.253 54.325 54.000 0.119 0.000 0.886 152 D CB 1.338 42.274 40.800 0.227 0.000 1.120 152 D HN 0.298 nan 8.370 nan 0.000 0.482 153 D N 2.489 122.921 120.400 0.054 0.000 2.441 153 D HA 0.059 4.699 4.640 -0.001 0.000 0.221 153 D C 1.653 177.953 176.300 0.001 0.000 1.156 153 D CA -0.590 53.428 54.000 0.031 0.000 0.896 153 D CB 0.158 40.968 40.800 0.018 0.000 1.028 153 D HN 0.416 nan 8.370 nan 0.000 0.509 154 I N 0.940 121.515 120.570 0.008 0.000 2.454 154 I HA -0.147 4.022 4.170 -0.001 0.000 0.254 154 I C 1.726 177.805 176.117 -0.063 0.000 1.156 154 I CA 0.593 61.869 61.300 -0.040 0.000 1.433 154 I CB -0.243 37.759 38.000 0.004 0.000 1.082 154 I HN 0.305 nan 8.210 nan 0.000 0.432 155 L N 1.623 122.815 121.223 -0.053 0.000 2.027 155 L HA -0.078 4.262 4.340 -0.001 0.000 0.206 155 L C 2.758 179.585 176.870 -0.071 0.000 1.074 155 L CA 2.081 56.877 54.840 -0.074 0.000 0.745 155 L CB -0.507 41.515 42.059 -0.062 0.000 0.898 155 L HN 0.336 nan 8.230 nan 0.000 0.433 156 A N -1.585 121.204 122.820 -0.051 0.000 1.897 156 A HA -0.090 4.230 4.320 -0.001 0.000 0.215 156 A C 2.246 179.796 177.584 -0.056 0.000 1.181 156 A CA 1.505 53.514 52.037 -0.047 0.000 0.620 156 A CB -0.956 18.026 19.000 -0.030 0.000 0.821 156 A HN 0.232 nan 8.150 nan 0.000 0.443 157 V N 0.144 120.023 119.914 -0.059 0.000 2.287 157 V HA -0.307 3.813 4.120 -0.001 0.000 0.248 157 V C 3.069 179.108 176.094 -0.093 0.000 1.053 157 V CA 2.068 64.327 62.300 -0.068 0.000 1.027 157 V CB -1.235 30.540 31.823 -0.080 0.000 0.646 157 V HN 0.628 nan 8.190 nan 0.000 0.447 158 A N 0.021 122.776 122.820 -0.109 0.000 1.859 158 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 158 A C 2.472 179.970 177.584 -0.145 0.000 1.198 158 A CA 2.631 54.587 52.037 -0.135 0.000 0.629 158 A CB -1.155 17.763 19.000 -0.137 0.000 0.830 158 A HN 0.632 nan 8.150 nan 0.000 0.446 159 A N -1.176 121.571 122.820 -0.122 0.000 1.917 159 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 159 A C 2.324 179.842 177.584 -0.110 0.000 1.182 159 A CA 2.633 54.601 52.037 -0.115 0.000 0.633 159 A CB -1.441 17.506 19.000 -0.088 0.000 0.819 159 A HN 0.509 nan 8.150 nan 0.000 0.448 160 T N 0.294 114.792 114.554 -0.094 0.000 2.643 160 T HA -0.001 4.349 4.350 -0.001 0.000 0.264 160 T C 2.284 176.917 174.700 -0.111 0.000 1.045 160 T CA 1.770 63.821 62.100 -0.082 0.000 1.155 160 T CB -0.646 68.188 68.868 -0.056 0.000 0.863 160 T HN 0.632 nan 8.240 nan 0.000 0.420 161 A N 1.215 123.950 122.820 -0.141 0.000 1.940 161 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 161 A C 2.565 179.971 177.584 -0.297 0.000 1.176 161 A CA 2.195 54.089 52.037 -0.238 0.000 0.631 161 A CB -1.165 17.655 19.000 -0.299 0.000 0.814 161 A HN 0.447 nan 8.150 nan 0.000 0.446 162 S N -0.322 115.229 115.700 -0.249 0.000 2.365 162 S HA -0.270 4.199 4.470 -0.001 0.000 0.225 162 S C 2.158 176.630 174.600 -0.213 0.000 1.039 162 S CA 2.132 60.182 58.200 -0.250 0.000 1.033 162 S CB -0.360 62.708 63.200 -0.220 0.000 0.887 162 S HN 0.658 nan 8.310 nan 0.000 0.447 163 K N 0.196 120.501 120.400 -0.159 0.000 2.063 163 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 163 K C 2.008 178.533 176.600 -0.124 0.000 1.048 163 K CA 1.823 58.038 56.287 -0.119 0.000 0.928 163 K CB -0.263 32.185 32.500 -0.088 0.000 0.713 163 K HN 0.308 nan 8.250 nan 0.000 0.442 164 E N 0.804 120.920 120.200 -0.140 0.000 2.038 164 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 164 E C 1.919 178.406 176.600 -0.190 0.000 1.000 164 E CA 1.577 57.904 56.400 -0.122 0.000 0.803 164 E CB -0.080 29.567 29.700 -0.089 0.000 0.750 164 E HN 0.331 nan 8.360 nan 0.000 0.448 165 I N -1.272 119.083 120.570 -0.357 0.000 2.546 165 I HA -0.121 4.049 4.170 -0.001 0.000 0.255 165 I C 1.765 177.594 176.117 -0.479 0.000 1.163 165 I CA 0.896 61.801 61.300 -0.659 0.000 1.457 165 I CB -0.096 37.386 38.000 -0.863 0.000 1.092 165 I HN 0.395 nan 8.210 nan 0.000 0.434 166 G N 0.986 109.621 108.800 -0.275 0.000 4.165 166 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.211 166 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.211 166 G C 0.498 175.304 174.900 -0.156 0.000 1.469 166 G CA -0.020 44.986 45.100 -0.158 0.000 0.964 166 G HN 0.216 nan 8.290 nan 0.000 0.613 167 I N 3.969 124.433 120.570 -0.178 0.000 3.055 167 I HA 0.050 4.220 4.170 -0.001 0.000 0.308 167 I C -1.538 174.457 176.117 -0.204 0.000 1.224 167 I CA -0.564 60.648 61.300 -0.146 0.000 1.443 167 I CB 0.416 38.342 38.000 -0.124 0.000 1.318 167 I HN 0.086 nan 8.210 nan 0.000 0.577 168 P HA -0.041 nan 4.420 nan 0.000 0.238 168 P C -0.750 176.265 177.300 -0.475 0.000 1.434 168 P CA 0.204 63.081 63.100 -0.372 0.000 1.292 168 P CB -0.364 31.154 31.700 -0.303 0.000 1.804 169 V N 3.840 123.530 119.914 -0.374 0.000 2.439 169 V HA 0.017 4.137 4.120 -0.001 0.000 0.271 169 V C 0.657 176.576 176.094 -0.292 0.000 1.040 169 V CA 0.027 62.152 62.300 -0.292 0.000 1.002 169 V CB -0.526 31.156 31.823 -0.235 0.000 1.000 169 V HN 0.449 nan 8.190 nan 0.000 0.477 170 H N 3.365 122.372 119.070 -0.104 0.000 2.661 170 H HA 0.603 5.158 4.556 -0.001 0.000 0.290 170 H C 0.404 175.565 175.328 -0.278 0.000 1.082 170 H CA -0.148 55.808 56.048 -0.152 0.000 1.234 170 H CB 1.010 30.785 29.762 0.022 0.000 1.387 170 H HN 0.830 nan 8.280 nan 0.000 0.476 171 A N 3.781 126.450 122.820 -0.251 0.000 2.362 171 A HA 0.383 4.703 4.320 -0.001 0.000 0.276 171 A C -0.879 176.414 177.584 -0.485 0.000 1.153 171 A CA -0.299 51.583 52.037 -0.258 0.000 0.813 171 A CB -0.150 18.756 19.000 -0.157 0.000 1.081 171 A HN 0.551 nan 8.150 nan 0.000 0.507 172 F N 1.773 121.594 119.950 -0.214 0.000 2.382 172 F HA 0.278 4.805 4.527 -0.001 0.000 0.361 172 F C 0.758 176.536 175.800 -0.036 0.000 1.109 172 F CA -0.222 57.697 58.000 -0.136 0.000 1.031 172 F CB 1.896 40.788 39.000 -0.180 0.000 1.234 172 F HN 0.424 nan 8.300 nan 0.000 0.445 173 S N 2.235 117.986 115.700 0.085 0.000 2.700 173 S HA 0.115 4.584 4.470 -0.001 0.000 0.321 173 S C 0.303 174.951 174.600 0.080 0.000 1.161 173 S CA -0.540 57.706 58.200 0.078 0.000 1.078 173 S CB -0.506 62.708 63.200 0.023 0.000 1.302 173 S HN 0.778 nan 8.310 nan 0.000 0.540 174 C N 2.107 121.485 119.300 0.129 0.000 2.513 174 C HA 0.317 4.777 4.460 -0.001 0.000 0.281 174 C C 0.476 175.485 174.990 0.032 0.000 1.501 174 C CA -1.328 57.738 59.018 0.080 0.000 1.749 174 C CB -1.320 26.499 27.740 0.132 0.000 2.955 174 C HN 0.674 nan 8.230 nan 0.000 0.532 175 E N 0.962 121.098 120.200 -0.108 0.000 2.491 175 E HA 0.099 4.448 4.350 -0.001 0.000 0.250 175 E C 1.321 177.693 176.600 -0.380 0.000 1.061 175 E CA 0.577 56.818 56.400 -0.264 0.000 0.942 175 E CB 0.329 29.704 29.700 -0.542 0.000 0.957 175 E HN 0.621 nan 8.360 nan 0.000 0.480 176 G N 3.461 112.172 108.800 -0.147 0.000 2.631 176 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.221 176 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.221 176 G C 1.020 175.897 174.900 -0.039 0.000 1.095 176 G CA 1.193 46.260 45.100 -0.055 0.000 0.727 176 G HN 0.750 nan 8.290 nan 0.000 0.587 177 Y N -0.375 119.941 120.300 0.027 0.000 2.561 177 Y HA 0.428 4.977 4.550 -0.001 0.000 0.291 177 Y C 1.204 177.115 175.900 0.019 0.000 1.141 177 Y CA -0.883 57.228 58.100 0.019 0.000 1.303 177 Y CB -0.214 38.254 38.460 0.013 0.000 1.015 177 Y HN -0.060 nan 8.280 nan 0.000 0.547 178 K N 1.442 121.762 120.400 -0.134 0.000 2.295 178 K HA 0.370 4.690 4.320 -0.001 0.000 0.270 178 K C 0.961 177.554 176.600 -0.012 0.000 1.011 178 K CA 0.661 56.909 56.287 -0.065 0.000 0.953 178 K CB 0.274 32.675 32.500 -0.165 0.000 0.956 178 K HN 0.563 nan 8.250 nan 0.000 0.477 179 G N 0.043 108.848 108.800 0.009 0.000 2.562 179 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.250 179 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.250 179 G C 0.317 175.240 174.900 0.038 0.000 1.269 179 G CA -0.061 45.045 45.100 0.011 0.000 0.919 179 G HN 0.848 nan 8.290 nan 0.000 0.574 180 V N -3.640 116.299 119.914 0.042 0.000 3.392 180 V HA 0.712 4.832 4.120 -0.001 0.000 0.294 180 V C 0.484 176.628 176.094 0.084 0.000 1.561 180 V CA 1.531 63.870 62.300 0.065 0.000 1.056 180 V CB -0.325 31.541 31.823 0.071 0.000 0.882 180 V HN 2.601 nan 8.190 nan 0.000 0.440 181 S N -0.717 115.014 115.700 0.053 0.000 2.654 181 S HA 0.287 4.757 4.470 -0.001 0.000 0.267 181 S C -0.058 174.471 174.600 -0.119 0.000 1.151 181 S CA -0.091 58.139 58.200 0.049 0.000 0.873 181 S CB 1.306 64.627 63.200 0.202 0.000 1.181 181 S HN 0.041 nan 8.310 nan 0.000 0.489 182 Q N 1.058 120.677 119.800 -0.301 0.000 2.437 182 Q HA 0.139 4.479 4.340 -0.001 0.000 0.210 182 Q C 1.882 177.322 176.000 -0.934 0.000 0.972 182 Q CA 1.448 56.891 55.803 -0.600 0.000 0.903 182 Q CB -0.425 27.858 28.738 -0.759 0.000 0.967 182 Q HN 0.618 nan 8.270 nan 0.000 0.486 183 S N 0.741 116.011 115.700 -0.718 0.000 2.370 183 S HA -0.224 4.246 4.470 -0.001 0.000 0.226 183 S C 2.081 176.558 174.600 -0.205 0.000 1.033 183 S CA 0.995 58.967 58.200 -0.381 0.000 1.011 183 S CB -0.435 62.940 63.200 0.291 0.000 0.852 183 S HN 0.580 nan 8.310 nan 0.000 0.457 184 A N 1.643 124.378 122.820 -0.141 0.000 1.948 184 A HA -0.014 4.305 4.320 -0.001 0.000 0.220 184 A C 2.328 179.837 177.584 -0.125 0.000 1.177 184 A CA 1.831 53.817 52.037 -0.086 0.000 0.636 184 A CB -1.434 17.523 19.000 -0.073 0.000 0.815 184 A HN 0.537 nan 8.150 nan 0.000 0.449 185 G N -1.036 107.627 108.800 -0.229 0.000 2.402 185 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.216 185 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.216 185 G C 1.290 176.092 174.900 -0.163 0.000 1.162 185 G CA 1.122 46.100 45.100 -0.202 0.000 0.777 185 G HN 0.811 nan 8.290 nan 0.000 0.539 186 H N -1.643 117.355 119.070 -0.119 0.000 2.423 186 H HA 0.003 4.559 4.556 -0.001 0.000 0.297 186 H C 2.346 177.524 175.328 -0.250 0.000 1.075 186 H CA 0.973 56.965 56.048 -0.094 0.000 1.342 186 H CB -0.006 29.786 29.762 0.049 0.000 1.395 186 H HN 0.286 nan 8.280 nan 0.000 0.530 187 H N 1.278 120.103 119.070 -0.409 0.000 2.307 187 H HA -0.072 4.484 4.556 -0.001 0.000 0.303 187 H C 2.201 177.299 175.328 -0.384 0.000 1.073 187 H CA 1.467 57.009 56.048 -0.842 0.000 1.338 187 H CB -0.099 29.321 29.762 -0.569 0.000 1.389 187 H HN 0.296 nan 8.280 nan 0.000 0.503 188 I N 0.812 121.382 120.570 -0.000 0.000 2.151 188 I HA -0.330 3.839 4.170 -0.001 0.000 0.243 188 I C 2.949 179.146 176.117 0.133 0.000 1.080 188 I CA 1.380 62.717 61.300 0.062 0.000 1.339 188 I CB -0.456 37.583 38.000 0.064 0.000 1.039 188 I HN 0.248 nan 8.210 nan 0.000 0.409 189 A N 0.516 123.409 122.820 0.122 0.000 1.877 189 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 189 A C 2.145 179.809 177.584 0.134 0.000 1.186 189 A CA 1.942 54.085 52.037 0.176 0.000 0.620 189 A CB -0.882 18.123 19.000 0.009 0.000 0.822 189 A HN 0.482 nan 8.150 nan 0.000 0.443 190 N N -0.088 118.618 118.700 0.010 0.000 2.166 190 N HA -0.170 4.570 4.740 -0.001 0.000 0.186 190 N C 1.535 177.038 175.510 -0.012 0.000 1.019 190 N CA 1.686 54.726 53.050 -0.017 0.000 0.856 190 N CB -0.308 38.129 38.487 -0.083 0.000 0.993 190 N HN 0.672 nan 8.380 nan 0.000 0.426 191 N N 0.018 118.705 118.700 -0.022 0.000 2.062 191 N HA -0.085 4.654 4.740 -0.001 0.000 0.191 191 N C 1.728 177.248 175.510 0.017 0.000 1.042 191 N CA 1.795 54.848 53.050 0.004 0.000 0.845 191 N CB -0.358 38.143 38.487 0.023 0.000 1.024 191 N HN 0.123 nan 8.380 nan 0.000 0.424 192 T N 0.451 115.017 114.554 0.020 0.000 2.699 192 T HA -0.153 4.197 4.350 -0.001 0.000 0.268 192 T C 2.049 176.749 174.700 0.000 0.000 1.036 192 T CA 0.992 63.072 62.100 -0.033 0.000 1.147 192 T CB -0.615 68.143 68.868 -0.183 0.000 0.862 192 T HN 0.085 nan 8.240 nan 0.000 0.446 193 V N 0.857 120.818 119.914 0.078 0.000 2.427 193 V HA -0.112 4.008 4.120 -0.001 0.000 0.248 193 V C 2.295 178.400 176.094 0.019 0.000 1.051 193 V CA 2.010 64.335 62.300 0.042 0.000 1.048 193 V CB -0.394 31.474 31.823 0.074 0.000 0.666 193 V HN 0.456 nan 8.190 nan 0.000 0.456 194 M N 0.020 119.638 119.600 0.029 0.000 2.077 194 M HA -0.100 4.380 4.480 -0.001 0.000 0.261 194 M C 2.149 178.479 176.300 0.049 0.000 1.070 194 M CA 2.802 58.127 55.300 0.042 0.000 1.125 194 M CB -0.830 31.792 32.600 0.037 0.000 1.339 194 M HN 0.340 nan 8.290 nan 0.000 0.409 195 T N 1.068 115.641 114.554 0.032 0.000 2.652 195 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 195 T C 0.694 175.419 174.700 0.042 0.000 1.039 195 T CA 1.785 63.902 62.100 0.029 0.000 1.153 195 T CB -0.465 68.410 68.868 0.012 0.000 0.863 195 T HN 0.611 nan 8.240 nan 0.000 0.428 196 D N -0.687 119.740 120.400 0.046 0.000 2.650 196 D HA 0.339 4.978 4.640 -0.001 0.000 0.265 196 D C 0.877 177.257 176.300 0.133 0.000 1.339 196 D CA -0.050 54.009 54.000 0.098 0.000 0.816 196 D CB 0.222 41.106 40.800 0.140 0.000 1.091 196 D HN 0.393 nan 8.370 nan 0.000 0.483 197 I N -0.607 119.989 120.570 0.045 0.000 3.685 197 I HA 0.113 4.282 4.170 -0.001 0.000 0.258 197 I C 2.207 178.295 176.117 -0.048 0.000 1.135 197 I CA -0.423 60.875 61.300 -0.003 0.000 1.436 197 I CB 0.421 38.383 38.000 -0.063 0.000 1.670 197 I HN -0.183 nan 8.210 nan 0.000 0.424 198 I N 1.644 122.198 120.570 -0.026 0.000 2.181 198 I HA -0.258 3.911 4.170 -0.001 0.000 0.247 198 I C 1.416 177.523 176.117 -0.017 0.000 1.081 198 I CA 2.034 63.319 61.300 -0.026 0.000 1.340 198 I CB -0.361 37.651 38.000 0.020 0.000 1.036 198 I HN 0.366 nan 8.210 nan 0.000 0.417 199 G N -0.076 108.758 108.800 0.057 0.000 4.912 199 G HA2 0.232 4.192 3.960 -0.001 0.000 0.307 199 G HA3 0.232 4.192 3.960 -0.001 0.000 0.307 199 G C 0.542 175.469 174.900 0.045 0.000 1.381 199 G CA -0.286 44.836 45.100 0.037 0.000 1.057 199 G HN 0.096 nan 8.290 nan 0.000 0.593 200 K N -0.054 120.345 120.400 -0.000 0.000 2.374 200 K HA 0.290 4.609 4.320 -0.001 0.000 0.202 200 K C 1.586 178.178 176.600 -0.014 0.000 1.040 200 K CA 0.165 56.455 56.287 0.006 0.000 1.085 200 K CB 0.824 33.328 32.500 0.007 0.000 0.873 200 K HN 0.375 nan 8.250 nan 0.000 0.539 201 G N 0.767 109.544 108.800 -0.038 0.000 2.543 201 G HA2 0.124 4.084 3.960 -0.001 0.000 0.290 201 G HA3 0.124 4.084 3.960 -0.001 0.000 0.290 201 G C -0.161 174.728 174.900 -0.018 0.000 1.310 201 G CA -0.498 44.581 45.100 -0.035 0.000 1.025 201 G HN 0.358 nan 8.290 nan 0.000 0.502 202 N N -1.296 117.396 118.700 -0.013 0.000 2.547 202 N HA 0.067 4.806 4.740 -0.001 0.000 0.285 202 N C -0.207 175.298 175.510 -0.009 0.000 1.600 202 N CA -0.527 52.519 53.050 -0.007 0.000 0.872 202 N CB 0.632 39.120 38.487 0.002 0.000 1.412 202 N HN 0.453 nan 8.380 nan 0.000 0.489 203 K N 1.569 121.961 120.400 -0.014 0.000 2.295 203 K HA 0.026 4.346 4.320 -0.001 0.000 0.270 203 K C -0.170 176.420 176.600 -0.018 0.000 1.011 203 K CA -0.134 56.147 56.287 -0.010 0.000 0.953 203 K CB 0.727 33.227 32.500 -0.001 0.000 0.956 203 K HN 0.297 nan 8.250 nan 0.000 0.477 204 E N 5.149 125.336 120.200 -0.022 0.000 1.963 204 E HA -0.003 4.347 4.350 -0.001 0.000 0.274 204 E C -0.269 176.303 176.600 -0.046 0.000 1.061 204 E CA -0.374 56.008 56.400 -0.030 0.000 0.847 204 E CB 0.456 30.138 29.700 -0.029 0.000 1.083 204 E HN 0.581 nan 8.360 nan 0.000 0.402 205 Q N 2.997 122.772 119.800 -0.042 0.000 2.542 205 Q HA -0.145 4.195 4.340 -0.001 0.000 0.381 205 Q C -0.619 175.324 176.000 -0.095 0.000 1.243 205 Q CA 0.996 56.769 55.803 -0.050 0.000 1.098 205 Q CB 0.633 29.351 28.738 -0.033 0.000 1.200 205 Q HN 0.436 nan 8.270 nan 0.000 0.444 206 K N 2.536 122.850 120.400 -0.144 0.000 2.258 206 K HA 0.325 4.645 4.320 -0.001 0.000 0.236 206 K C -0.710 175.800 176.600 -0.150 0.000 1.008 206 K CA -0.943 55.200 56.287 -0.241 0.000 0.869 206 K CB 1.042 33.146 32.500 -0.659 0.000 1.171 206 K HN 0.461 nan 8.250 nan 0.000 0.447 207 K N 1.925 122.220 120.400 -0.176 0.000 2.437 207 K HA -0.083 4.236 4.320 -0.001 0.000 0.277 207 K C -0.896 175.678 176.600 -0.043 0.000 1.073 207 K CA 0.796 56.948 56.287 -0.225 0.000 1.105 207 K CB -0.278 32.125 32.500 -0.162 0.000 0.881 207 K HN 0.501 nan 8.250 nan 0.000 0.475 208 Y N -0.709 119.601 120.300 0.017 0.000 3.389 208 Y HA -0.265 4.285 4.550 -0.001 0.000 0.213 208 Y C 0.181 176.123 175.900 0.069 0.000 1.272 208 Y CA 0.047 58.085 58.100 -0.104 0.000 1.444 208 Y CB -2.473 35.798 38.460 -0.314 0.000 1.445 208 Y HN 0.408 nan 8.280 nan 0.000 0.583 209 S N 1.136 117.008 115.700 0.286 0.000 2.457 209 S HA 0.372 4.841 4.470 -0.001 0.000 0.294 209 S C 0.602 175.383 174.600 0.301 0.000 1.201 209 S CA -0.255 58.143 58.200 0.330 0.000 1.112 209 S CB 0.253 63.604 63.200 0.252 0.000 1.018 209 S HN 0.380 nan 8.310 nan 0.000 0.511 210 I N 3.785 124.482 120.570 0.212 0.000 2.947 210 I HA 0.440 4.610 4.170 -0.001 0.000 0.314 210 I C -0.298 175.845 176.117 0.043 0.000 1.028 210 I CA -0.801 60.586 61.300 0.145 0.000 1.077 210 I CB 1.554 39.543 38.000 -0.019 0.000 1.274 210 I HN 0.443 nan 8.210 nan 0.000 0.485 211 N N 2.153 120.854 118.700 0.001 0.000 2.242 211 N HA 0.420 5.160 4.740 -0.001 0.000 0.292 211 N C -1.434 174.022 175.510 -0.090 0.000 1.125 211 N CA -0.344 52.674 53.050 -0.052 0.000 0.783 211 N CB 2.576 41.032 38.487 -0.052 0.000 1.558 211 N HN 0.095 nan 8.380 nan 0.000 0.472 212 V N 2.202 122.030 119.914 -0.144 0.000 2.483 212 V HA 0.552 4.672 4.120 -0.001 0.000 0.295 212 V C -0.052 175.917 176.094 -0.209 0.000 1.035 212 V CA -0.622 61.564 62.300 -0.190 0.000 0.896 212 V CB 1.604 33.257 31.823 -0.284 0.000 0.986 212 V HN 0.396 nan 8.190 nan 0.000 0.447 213 L N 3.353 124.445 121.223 -0.219 0.000 2.385 213 L HA 0.712 5.052 4.340 -0.001 0.000 0.273 213 L C 0.728 177.403 176.870 -0.325 0.000 0.990 213 L CA -0.524 54.166 54.840 -0.250 0.000 0.821 213 L CB 1.834 43.764 42.059 -0.215 0.000 1.279 213 L HN 0.920 nan 8.230 nan 0.000 0.412 214 G N 1.761 110.308 108.800 -0.422 0.000 2.368 214 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.290 214 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.290 214 G C -0.369 174.063 174.900 -0.780 0.000 1.098 214 G CA -0.276 44.485 45.100 -0.564 0.000 1.073 214 G HN 0.548 nan 8.290 nan 0.000 0.511 215 E N -0.816 118.769 120.200 -1.026 0.000 2.278 215 E HA 0.477 4.827 4.350 -0.001 0.000 0.272 215 E C -0.379 175.692 176.600 -0.882 0.000 0.890 215 E CA -0.762 55.158 56.400 -0.799 0.000 0.770 215 E CB 1.109 30.531 29.700 -0.463 0.000 1.212 215 E HN 0.237 nan 8.360 nan 0.000 0.415 216 Y N 1.444 121.655 120.300 -0.149 0.000 2.531 216 Y HA 0.181 4.731 4.550 -0.001 0.000 0.249 216 Y C 0.753 176.580 175.900 -0.122 0.000 1.168 216 Y CA -0.540 57.471 58.100 -0.148 0.000 1.226 216 Y CB 0.249 38.638 38.460 -0.118 0.000 1.177 216 Y HN 0.491 nan 8.280 nan 0.000 0.527 217 N N 1.484 120.116 118.700 -0.113 0.000 2.708 217 N HA -0.218 4.522 4.740 -0.001 0.000 0.255 217 N C -1.011 174.406 175.510 -0.156 0.000 1.046 217 N CA 0.246 53.163 53.050 -0.222 0.000 0.715 217 N CB -1.292 36.945 38.487 -0.416 0.000 0.895 217 N HN 0.433 nan 8.380 nan 0.000 0.545 218 I N 0.477 121.017 120.570 -0.051 0.000 2.363 218 I HA 0.248 4.418 4.170 -0.001 0.000 0.292 218 I C 1.572 177.704 176.117 0.026 0.000 1.075 218 I CA 0.381 61.643 61.300 -0.063 0.000 1.333 218 I CB 0.400 38.289 38.000 -0.185 0.000 1.415 218 I HN 0.550 nan 8.210 nan 0.000 0.502 219 G N 4.761 113.557 108.800 -0.007 0.000 2.314 219 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.292 219 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.292 219 G C 0.917 175.853 174.900 0.061 0.000 1.059 219 G CA 0.348 45.496 45.100 0.080 0.000 0.982 219 G HN 1.410 nan 8.290 nan 0.000 0.505 220 G N -0.954 107.737 108.800 -0.181 0.000 2.153 220 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.252 220 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.252 220 G C 0.927 175.827 174.900 0.001 0.000 0.994 220 G CA 1.043 46.054 45.100 -0.149 0.000 0.698 220 G HN 0.649 nan 8.290 nan 0.000 0.521 221 D N 0.298 120.681 120.400 -0.028 0.000 2.123 221 D HA -0.011 4.629 4.640 -0.001 0.000 0.196 221 D C 2.639 178.901 176.300 -0.063 0.000 0.992 221 D CA 1.807 55.819 54.000 0.021 0.000 0.833 221 D CB -0.426 40.413 40.800 0.064 0.000 0.954 221 D HN 0.718 nan 8.370 nan 0.000 0.455 222 A N 0.240 122.950 122.820 -0.183 0.000 1.929 222 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 222 A C 2.012 179.588 177.584 -0.013 0.000 1.176 222 A CA 0.684 52.607 52.037 -0.191 0.000 0.628 222 A CB -0.838 18.002 19.000 -0.268 0.000 0.816 222 A HN 0.222 nan 8.150 nan 0.000 0.444 223 W N 0.342 121.637 121.300 -0.010 0.000 2.358 223 W HA -0.076 4.584 4.660 -0.001 0.000 0.303 223 W C 2.298 178.830 176.519 0.021 0.000 1.208 223 W CA 1.072 58.422 57.345 0.009 0.000 1.274 223 W CB -0.939 28.543 29.460 0.035 0.000 1.138 223 W HN 0.413 nan 8.180 nan 0.000 0.515 224 E N 0.161 120.507 120.200 0.242 0.000 2.028 224 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 224 E C 2.156 178.825 176.600 0.116 0.000 0.988 224 E CA 1.302 57.809 56.400 0.177 0.000 0.799 224 E CB -0.534 29.267 29.700 0.169 0.000 0.755 224 E HN 0.222 nan 8.360 nan 0.000 0.447 225 M N 0.929 120.533 119.600 0.007 0.000 2.113 225 M HA -0.267 4.213 4.480 -0.001 0.000 0.255 225 M C 1.810 178.096 176.300 -0.024 0.000 1.073 225 M CA 2.232 57.458 55.300 -0.123 0.000 1.091 225 M CB -0.488 31.799 32.600 -0.522 0.000 1.309 225 M HN -0.023 nan 8.290 nan 0.000 0.407 226 D N -0.318 120.074 120.400 -0.012 0.000 2.117 226 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 226 D C 1.867 178.220 176.300 0.090 0.000 0.987 226 D CA 1.511 55.532 54.000 0.036 0.000 0.829 226 D CB -0.552 40.278 40.800 0.050 0.000 0.961 226 D HN 0.364 nan 8.370 nan 0.000 0.460 227 R N 1.268 121.836 120.500 0.114 0.000 2.120 227 R HA -0.086 4.254 4.340 -0.001 0.000 0.234 227 R C 1.674 178.056 176.300 0.136 0.000 1.123 227 R CA 1.208 57.376 56.100 0.114 0.000 0.975 227 R CB -0.996 29.375 30.300 0.118 0.000 0.866 227 R HN 0.150 nan 8.270 nan 0.000 0.446 228 V N 1.155 121.180 119.914 0.184 0.000 2.283 228 V HA -0.139 3.981 4.120 -0.001 0.000 0.243 228 V C 2.468 178.684 176.094 0.204 0.000 1.039 228 V CA 1.829 64.266 62.300 0.227 0.000 1.016 228 V CB -0.586 31.430 31.823 0.320 0.000 0.650 228 V HN 0.272 nan 8.190 nan 0.000 0.449 229 L N -0.307 121.047 121.223 0.219 0.000 2.191 229 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 229 L C 2.557 179.547 176.870 0.200 0.000 1.103 229 L CA 1.344 56.336 54.840 0.253 0.000 0.769 229 L CB -0.453 41.719 42.059 0.188 0.000 0.908 229 L HN 0.352 nan 8.230 nan 0.000 0.438 230 E N 0.090 120.365 120.200 0.125 0.000 2.122 230 E HA -0.152 4.197 4.350 -0.001 0.000 0.190 230 E C 2.042 178.673 176.600 0.051 0.000 0.977 230 E CA 0.709 57.158 56.400 0.082 0.000 0.820 230 E CB 0.127 29.866 29.700 0.065 0.000 0.770 230 E HN 0.228 nan 8.360 nan 0.000 0.462 231 K N 0.457 120.892 120.400 0.059 0.000 1.978 231 K HA -0.153 4.167 4.320 -0.001 0.000 0.214 231 K C 2.027 178.621 176.600 -0.009 0.000 1.049 231 K CA 1.685 57.991 56.287 0.032 0.000 0.939 231 K CB -0.339 32.193 32.500 0.054 0.000 0.721 231 K HN 0.070 nan 8.250 nan 0.000 0.441 232 I N -0.476 120.091 120.570 -0.006 0.000 2.113 232 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 232 I C 1.640 177.608 176.117 -0.249 0.000 1.064 232 I CA 1.915 63.151 61.300 -0.108 0.000 1.320 232 I CB -0.180 37.785 38.000 -0.057 0.000 1.028 232 I HN 0.758 nan 8.210 nan 0.000 0.406 233 G N -2.170 106.479 108.800 -0.252 0.000 2.870 233 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.216 233 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.216 233 G C -0.106 174.612 174.900 -0.303 0.000 0.973 233 G CA -0.687 44.235 45.100 -0.296 0.000 0.807 233 G HN 0.148 nan 8.290 nan 0.000 0.573 234 Y N 1.439 121.638 120.300 -0.168 0.000 2.298 234 Y HA 0.613 5.163 4.550 -0.001 0.000 0.329 234 Y C 0.864 176.789 175.900 0.041 0.000 1.293 234 Y CA -0.322 57.709 58.100 -0.115 0.000 1.388 234 Y CB 0.634 39.001 38.460 -0.155 0.000 1.309 234 Y HN 0.198 nan 8.280 nan 0.000 0.544 235 H N 1.611 120.786 119.070 0.175 0.000 2.685 235 H HA 0.401 4.957 4.556 -0.001 0.000 0.307 235 H C -1.477 173.903 175.328 0.088 0.000 1.017 235 H CA -0.678 55.434 56.048 0.106 0.000 1.237 235 H CB 0.516 30.332 29.762 0.090 0.000 1.409 235 H HN 0.488 nan 8.280 nan 0.000 0.488 236 V N 5.985 125.770 119.914 -0.214 0.000 2.637 236 V HA -0.043 4.076 4.120 -0.001 0.000 0.296 236 V C 1.448 177.319 176.094 -0.372 0.000 1.046 236 V CA 0.311 62.493 62.300 -0.198 0.000 1.066 236 V CB 1.034 32.776 31.823 -0.134 0.000 0.968 236 V HN 0.902 nan 8.190 nan 0.000 0.483 237 N N 2.317 120.901 118.700 -0.193 0.000 2.382 237 N HA 0.246 4.986 4.740 -0.001 0.000 0.200 237 N C 0.181 175.645 175.510 -0.078 0.000 1.122 237 N CA 0.557 53.530 53.050 -0.128 0.000 0.870 237 N CB 0.962 39.481 38.487 0.053 0.000 1.176 237 N HN 0.762 nan 8.380 nan 0.000 0.474 238 A N 0.386 123.154 122.820 -0.086 0.000 2.520 238 A HA 0.574 4.893 4.320 -0.001 0.000 0.298 238 A C -1.229 176.289 177.584 -0.111 0.000 1.051 238 A CA -0.393 51.593 52.037 -0.086 0.000 0.690 238 A CB 1.688 20.639 19.000 -0.082 0.000 1.281 238 A HN 0.076 nan 8.150 nan 0.000 0.402 239 T N 2.986 117.468 114.554 -0.120 0.000 2.779 239 T HA 0.451 4.801 4.350 -0.001 0.000 0.280 239 T C -0.529 174.065 174.700 -0.177 0.000 0.987 239 T CA -0.340 61.659 62.100 -0.169 0.000 0.966 239 T CB 0.768 69.531 68.868 -0.175 0.000 0.933 239 T HN 0.445 nan 8.240 nan 0.000 0.442 240 L N 5.841 126.931 121.223 -0.222 0.000 2.315 240 L HA 0.271 4.610 4.340 -0.001 0.000 0.278 240 L C 1.405 178.121 176.870 -0.257 0.000 1.088 240 L CA 0.682 55.405 54.840 -0.196 0.000 0.899 240 L CB -0.765 41.195 42.059 -0.165 0.000 1.277 240 L HN 1.239 nan 8.230 nan 0.000 0.431 241 T N -0.665 113.797 114.554 -0.154 0.000 11.748 241 T HA -0.231 4.119 4.350 -0.001 0.000 0.376 241 T C 1.233 175.872 174.700 -0.101 0.000 1.737 241 T CA 0.899 62.956 62.100 -0.072 0.000 2.865 241 T CB -1.552 67.331 68.868 0.026 0.000 2.337 241 T HN 1.147 nan 8.240 nan 0.000 0.513 242 G N 3.199 111.910 108.800 -0.149 0.000 2.698 242 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.346 242 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.346 242 G C 0.141 174.991 174.900 -0.083 0.000 1.287 242 G CA 1.789 46.804 45.100 -0.142 0.000 0.990 242 G HN 1.800 nan 8.290 nan 0.000 0.545 243 D N 1.283 121.655 120.400 -0.047 0.000 3.123 243 D HA 0.585 5.225 4.640 -0.001 0.000 0.305 243 D C 0.544 176.880 176.300 0.060 0.000 1.373 243 D CA 0.684 54.716 54.000 0.053 0.000 0.889 243 D CB -0.337 40.556 40.800 0.154 0.000 1.070 243 D HN 0.752 nan 8.370 nan 0.000 0.494 244 A N 0.721 123.555 122.820 0.024 0.000 2.331 244 A HA 0.583 4.903 4.320 -0.001 0.000 0.283 244 A C 0.699 178.319 177.584 0.061 0.000 1.142 244 A CA -0.535 51.517 52.037 0.026 0.000 0.812 244 A CB 0.360 19.359 19.000 -0.001 0.000 1.074 244 A HN 0.412 nan 8.150 nan 0.000 0.497 245 T N 0.157 114.746 114.554 0.059 0.000 2.904 245 T HA 0.250 4.599 4.350 -0.001 0.000 0.290 245 T C 0.800 175.566 174.700 0.110 0.000 1.018 245 T CA -0.075 62.079 62.100 0.089 0.000 1.075 245 T CB 0.450 69.360 68.868 0.070 0.000 0.986 245 T HN 0.589 nan 8.240 nan 0.000 0.523 246 Y N 1.536 121.859 120.300 0.039 0.000 2.207 246 Y HA -0.151 4.398 4.550 -0.001 0.000 0.287 246 Y C 2.092 178.018 175.900 0.043 0.000 1.156 246 Y CA 1.806 59.936 58.100 0.050 0.000 1.182 246 Y CB -0.466 38.035 38.460 0.068 0.000 0.979 246 Y HN 0.787 nan 8.280 nan 0.000 0.521 247 E N 0.688 120.877 120.200 -0.018 0.000 2.038 247 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 247 E C 1.978 178.525 176.600 -0.089 0.000 1.000 247 E CA 2.201 58.557 56.400 -0.073 0.000 0.803 247 E CB -0.349 29.368 29.700 0.028 0.000 0.750 247 E HN 0.675 nan 8.360 nan 0.000 0.448 248 K N 0.465 120.838 120.400 -0.045 0.000 2.555 248 K HA 0.023 4.343 4.320 -0.001 0.000 0.193 248 K C 1.492 178.044 176.600 -0.079 0.000 1.032 248 K CA 0.693 56.951 56.287 -0.049 0.000 1.004 248 K CB 0.230 32.715 32.500 -0.025 0.000 0.804 248 K HN -0.023 nan 8.250 nan 0.000 0.496 249 V N 1.921 121.769 119.914 -0.111 0.000 2.446 249 V HA -0.153 3.967 4.120 -0.001 0.000 0.244 249 V C 2.158 178.154 176.094 -0.162 0.000 1.039 249 V CA 1.341 63.568 62.300 -0.123 0.000 1.045 249 V CB -0.384 31.374 31.823 -0.107 0.000 0.681 249 V HN 0.383 nan 8.190 nan 0.000 0.459 250 Q N 0.458 120.110 119.800 -0.246 0.000 2.368 250 Q HA -0.115 4.225 4.340 -0.001 0.000 0.210 250 Q C 0.879 176.799 176.000 -0.132 0.000 0.982 250 Q CA 0.967 56.642 55.803 -0.214 0.000 0.884 250 Q CB -0.159 28.426 28.738 -0.255 0.000 0.933 250 Q HN 0.623 nan 8.270 nan 0.000 0.460 251 N N -0.703 117.926 118.700 -0.118 0.000 2.338 251 N HA 0.221 4.961 4.740 -0.001 0.000 0.251 251 N C 0.217 175.665 175.510 -0.104 0.000 1.199 251 N CA 0.108 53.099 53.050 -0.099 0.000 0.879 251 N CB 1.029 39.479 38.487 -0.061 0.000 1.159 251 N HN 0.115 nan 8.380 nan 0.000 0.514 252 A N 1.111 123.860 122.820 -0.119 0.000 2.067 252 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 252 A C 1.797 179.288 177.584 -0.156 0.000 1.158 252 A CA 1.118 53.087 52.037 -0.113 0.000 0.661 252 A CB -0.154 18.787 19.000 -0.099 0.000 0.801 252 A HN 0.355 nan 8.150 nan 0.000 0.452 253 D N -0.396 119.848 120.400 -0.261 0.000 2.378 253 D HA -0.073 4.566 4.640 -0.001 0.000 0.227 253 D C 0.602 176.720 176.300 -0.304 0.000 1.012 253 D CA 0.621 54.340 54.000 -0.468 0.000 0.905 253 D CB -0.168 40.093 40.800 -0.898 0.000 0.895 253 D HN 0.332 nan 8.370 nan 0.000 0.532 254 K N 0.409 120.714 120.400 -0.158 0.000 3.101 254 K HA 0.474 4.793 4.320 -0.001 0.000 0.229 254 K C -0.437 176.158 176.600 -0.008 0.000 1.232 254 K CA -0.343 55.896 56.287 -0.080 0.000 1.210 254 K CB 1.161 33.631 32.500 -0.050 0.000 1.284 254 K HN 0.154 nan 8.250 nan 0.000 0.448 255 A N -0.112 122.701 122.820 -0.012 0.000 2.430 255 A HA 0.379 4.699 4.320 -0.001 0.000 0.300 255 A C -0.205 177.414 177.584 0.057 0.000 1.124 255 A CA -0.708 51.365 52.037 0.061 0.000 0.766 255 A CB 1.092 20.128 19.000 0.059 0.000 1.328 255 A HN 0.182 nan 8.150 nan 0.000 0.424 256 D N -0.694 119.792 120.400 0.143 0.000 2.338 256 D HA 0.130 4.770 4.640 -0.001 0.000 0.224 256 D C -0.325 175.986 176.300 0.018 0.000 0.967 256 D CA 1.019 55.070 54.000 0.085 0.000 0.896 256 D CB 0.408 41.319 40.800 0.184 0.000 1.028 256 D HN 0.264 nan 8.370 nan 0.000 0.493 257 L N 1.054 122.337 121.223 0.101 0.000 2.381 257 L HA 0.385 4.725 4.340 -0.001 0.000 0.268 257 L C -1.314 175.609 176.870 0.089 0.000 0.997 257 L CA -0.581 54.285 54.840 0.043 0.000 0.818 257 L CB 2.071 44.139 42.059 0.014 0.000 1.310 257 L HN -0.291 nan 8.230 nan 0.000 0.416 258 N N 4.824 123.574 118.700 0.083 0.000 2.417 258 N HA 0.468 5.208 4.740 -0.001 0.000 0.274 258 N C -1.353 174.213 175.510 0.094 0.000 0.987 258 N CA -0.286 52.806 53.050 0.069 0.000 0.912 258 N CB 1.941 40.467 38.487 0.064 0.000 1.177 258 N HN 0.520 nan 8.380 nan 0.000 0.490 259 L N 1.906 123.154 121.223 0.042 0.000 2.255 259 L HA 0.401 4.740 4.340 -0.001 0.000 0.289 259 L C 0.226 177.097 176.870 0.002 0.000 1.046 259 L CA -0.822 54.054 54.840 0.060 0.000 0.816 259 L CB 1.164 43.258 42.059 0.058 0.000 1.197 259 L HN 0.038 nan 8.230 nan 0.000 0.427 260 V N 4.066 123.999 119.914 0.031 0.000 2.385 260 V HA 0.059 4.179 4.120 -0.001 0.000 0.269 260 V C 0.716 176.758 176.094 -0.087 0.000 1.043 260 V CA 0.133 62.367 62.300 -0.110 0.000 0.906 260 V CB 1.699 33.371 31.823 -0.251 0.000 0.995 260 V HN 0.861 nan 8.190 nan 0.000 0.467 261 Q N 4.785 124.494 119.800 -0.152 0.000 2.123 261 Q HA 0.083 4.422 4.340 -0.001 0.000 0.193 261 Q C 1.109 177.005 176.000 -0.173 0.000 0.981 261 Q CA 1.204 56.927 55.803 -0.133 0.000 0.833 261 Q CB -0.243 28.390 28.738 -0.175 0.000 0.914 261 Q HN 0.737 nan 8.270 nan 0.000 0.484 262 C N 2.779 121.957 119.300 -0.204 0.000 2.464 262 C HA 0.210 4.670 4.460 -0.001 0.000 0.370 262 C C 1.697 176.527 174.990 -0.266 0.000 1.267 262 C CA -0.444 58.462 59.018 -0.185 0.000 1.781 262 C CB -0.857 26.821 27.740 -0.103 0.000 2.431 262 C HN 0.688 nan 8.230 nan 0.000 0.556 263 H N 3.990 122.821 119.070 -0.399 0.000 2.395 263 H HA -0.045 4.511 4.556 -0.001 0.000 0.299 263 H C 2.144 177.218 175.328 -0.423 0.000 1.070 263 H CA 2.000 57.754 56.048 -0.490 0.000 1.356 263 H CB 0.113 29.451 29.762 -0.708 0.000 1.401 263 H HN 0.767 nan 8.280 nan 0.000 0.524 264 R N 1.049 121.434 120.500 -0.192 0.000 2.092 264 R HA -0.087 4.253 4.340 -0.001 0.000 0.231 264 R C 2.626 178.762 176.300 -0.275 0.000 1.119 264 R CA 1.724 57.716 56.100 -0.180 0.000 0.970 264 R CB -0.352 29.927 30.300 -0.035 0.000 0.864 264 R HN 0.417 nan 8.270 nan 0.000 0.440 265 S N 0.509 115.981 115.700 -0.380 0.000 2.317 265 S HA -0.071 4.399 4.470 -0.001 0.000 0.212 265 S C 1.424 175.921 174.600 -0.171 0.000 1.030 265 S CA 0.876 58.809 58.200 -0.445 0.000 0.970 265 S CB -0.532 62.422 63.200 -0.409 0.000 0.928 265 S HN 0.464 nan 8.310 nan 0.000 0.451 266 I N 1.133 121.562 120.570 -0.234 0.000 2.966 266 I HA 0.490 4.659 4.170 -0.001 0.000 0.323 266 I C 0.394 176.226 176.117 -0.474 0.000 1.253 266 I CA -0.757 60.414 61.300 -0.215 0.000 1.089 266 I CB -0.349 37.566 38.000 -0.143 0.000 1.812 266 I HN 0.261 nan 8.210 nan 0.000 0.534 267 N N 0.843 119.082 118.700 -0.768 0.000 2.416 267 N HA -0.127 4.612 4.740 -0.001 0.000 0.177 267 N C 1.151 176.202 175.510 -0.765 0.000 1.036 267 N CA 0.614 53.054 53.050 -1.017 0.000 0.901 267 N CB -0.432 37.244 38.487 -1.353 0.000 0.976 267 N HN 0.561 nan 8.380 nan 0.000 0.444 268 Y N 0.598 120.683 120.300 -0.358 0.000 2.200 268 Y HA 0.070 4.619 4.550 -0.001 0.000 0.290 268 Y C 2.118 177.880 175.900 -0.230 0.000 1.137 268 Y CA 0.315 58.246 58.100 -0.281 0.000 1.163 268 Y CB -0.243 38.005 38.460 -0.354 0.000 0.988 268 Y HN 0.048 nan 8.280 nan 0.000 0.518 269 I N 0.364 120.878 120.570 -0.094 0.000 2.202 269 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 269 I C 2.596 178.625 176.117 -0.148 0.000 1.091 269 I CA 1.449 62.696 61.300 -0.089 0.000 1.368 269 I CB -1.601 36.341 38.000 -0.095 0.000 1.058 269 I HN 0.244 nan 8.210 nan 0.000 0.410 270 A N 0.414 123.038 122.820 -0.327 0.000 1.892 270 A HA -0.282 4.038 4.320 -0.001 0.000 0.218 270 A C 2.345 179.799 177.584 -0.217 0.000 1.188 270 A CA 2.148 53.923 52.037 -0.436 0.000 0.631 270 A CB -0.767 17.565 19.000 -1.114 0.000 0.822 270 A HN 0.549 nan 8.150 nan 0.000 0.447 271 E N -0.598 119.470 120.200 -0.221 0.000 2.000 271 E HA -0.213 4.137 4.350 -0.001 0.000 0.199 271 E C 2.080 178.705 176.600 0.042 0.000 1.011 271 E CA 1.617 58.012 56.400 -0.010 0.000 0.836 271 E CB -0.278 29.384 29.700 -0.064 0.000 0.778 271 E HN 0.610 nan 8.360 nan 0.000 0.462 272 M N -0.052 119.559 119.600 0.018 0.000 2.267 272 M HA -0.183 4.296 4.480 -0.001 0.000 0.263 272 M C 2.380 178.720 176.300 0.066 0.000 1.063 272 M CA 1.193 56.517 55.300 0.039 0.000 1.090 272 M CB -0.150 32.467 32.600 0.028 0.000 1.392 272 M HN 0.321 nan 8.290 nan 0.000 0.422 273 M N -0.603 119.053 119.600 0.093 0.000 2.156 273 M HA -0.186 4.294 4.480 -0.001 0.000 0.264 273 M C 2.097 178.526 176.300 0.215 0.000 1.067 273 M CA 1.611 57.027 55.300 0.194 0.000 1.131 273 M CB -0.464 32.211 32.600 0.125 0.000 1.368 273 M HN 0.290 nan 8.290 nan 0.000 0.416 274 E N 0.142 120.440 120.200 0.163 0.000 2.012 274 E HA -0.189 4.161 4.350 -0.001 0.000 0.197 274 E C 1.561 178.269 176.600 0.180 0.000 1.007 274 E CA 2.134 58.634 56.400 0.165 0.000 0.816 274 E CB 0.019 29.845 29.700 0.210 0.000 0.762 274 E HN 0.341 nan 8.360 nan 0.000 0.451 275 T N 0.164 114.815 114.554 0.161 0.000 2.946 275 T HA -0.165 4.185 4.350 -0.001 0.000 0.271 275 T C 1.673 176.447 174.700 0.123 0.000 1.104 275 T CA 1.648 63.838 62.100 0.151 0.000 1.114 275 T CB -0.141 68.780 68.868 0.090 0.000 0.867 275 T HN 0.109 nan 8.240 nan 0.000 0.513 276 K N -0.199 120.217 120.400 0.027 0.000 2.313 276 K HA 0.144 4.464 4.320 -0.001 0.000 0.197 276 K C 0.855 177.342 176.600 -0.190 0.000 1.061 276 K CA 0.640 56.815 56.287 -0.187 0.000 0.980 276 K CB 0.182 32.410 32.500 -0.452 0.000 0.888 276 K HN 0.331 nan 8.250 nan 0.000 0.502 277 Y N -1.254 119.125 120.300 0.131 0.000 2.432 277 Y HA 0.350 4.899 4.550 -0.001 0.000 0.252 277 Y C 1.062 176.739 175.900 -0.373 0.000 1.097 277 Y CA -0.163 57.920 58.100 -0.030 0.000 1.250 277 Y CB 1.474 39.916 38.460 -0.031 0.000 1.245 277 Y HN 0.170 nan 8.280 nan 0.000 0.522 278 G N 1.207 109.823 108.800 -0.306 0.000 2.132 278 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.234 278 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.234 278 G C -0.077 174.716 174.900 -0.177 0.000 0.989 278 G CA 0.007 44.779 45.100 -0.546 0.000 0.676 278 G HN 0.279 nan 8.290 nan 0.000 0.522 279 I N 3.197 123.753 120.570 -0.023 0.000 2.294 279 I HA 0.253 4.423 4.170 -0.001 0.000 0.295 279 I C -1.380 174.771 176.117 0.057 0.000 1.098 279 I CA -2.092 59.213 61.300 0.007 0.000 1.277 279 I CB 0.779 38.799 38.000 0.033 0.000 1.434 279 I HN -0.047 nan 8.210 nan 0.000 0.498 280 P HA -0.039 nan 4.420 nan 0.000 0.268 280 P C -0.909 176.469 177.300 0.129 0.000 1.205 280 P CA -0.118 63.010 63.100 0.047 0.000 0.771 280 P CB 0.479 32.153 31.700 -0.044 0.000 0.858 281 W N 5.275 126.557 121.300 -0.030 0.000 2.512 281 W HA 0.614 5.274 4.660 -0.001 0.000 0.335 281 W C -0.767 175.738 176.519 -0.023 0.000 1.088 281 W CA -1.375 55.950 57.345 -0.033 0.000 1.236 281 W CB 0.123 29.558 29.460 -0.042 0.000 1.307 281 W HN 0.254 nan 8.180 nan 0.000 0.567 282 I N 0.521 121.215 120.570 0.208 0.000 2.797 282 I HA 0.540 4.709 4.170 -0.001 0.000 0.307 282 I C -0.389 175.881 176.117 0.254 0.000 1.033 282 I CA -1.401 59.940 61.300 0.069 0.000 1.071 282 I CB 1.771 39.785 38.000 0.023 0.000 1.255 282 I HN 0.192 nan 8.210 nan 0.000 0.445 283 K N 4.283 124.786 120.400 0.173 0.000 2.292 283 K HA 0.344 4.663 4.320 -0.001 0.000 0.290 283 K C -0.602 176.066 176.600 0.113 0.000 1.083 283 K CA -0.334 56.097 56.287 0.240 0.000 0.918 283 K CB 0.020 32.688 32.500 0.280 0.000 1.089 283 K HN 0.872 nan 8.250 nan 0.000 0.473 284 C N 2.572 121.932 119.300 0.099 0.000 2.349 284 C HA 0.778 5.238 4.460 -0.001 0.000 0.361 284 C C -0.474 174.541 174.990 0.042 0.000 1.189 284 C CA -0.929 58.130 59.018 0.068 0.000 2.155 284 C CB 0.806 28.657 27.740 0.184 0.000 2.336 284 C HN 0.883 nan 8.230 nan 0.000 0.540 285 N N 0.309 119.001 118.700 -0.013 0.000 2.599 285 N HA 0.442 5.182 4.740 -0.001 0.000 0.283 285 N C -1.204 174.259 175.510 -0.079 0.000 1.160 285 N CA -0.467 52.555 53.050 -0.047 0.000 0.869 285 N CB 0.613 39.005 38.487 -0.158 0.000 1.448 285 N HN 0.601 nan 8.380 nan 0.000 0.535 286 F N 2.437 122.258 119.950 -0.214 0.000 2.730 286 F HA 0.485 5.012 4.527 -0.001 0.000 0.295 286 F C -0.026 175.606 175.800 -0.280 0.000 1.143 286 F CA -0.336 57.523 58.000 -0.235 0.000 1.367 286 F CB 0.057 38.946 39.000 -0.185 0.000 0.970 286 F HN 0.370 nan 8.300 nan 0.000 0.514 287 I N 0.393 120.840 120.570 -0.205 0.000 2.330 287 I HA 0.608 4.778 4.170 -0.001 0.000 0.289 287 I C 0.374 176.243 176.117 -0.412 0.000 1.001 287 I CA -0.282 60.791 61.300 -0.378 0.000 1.193 287 I CB 0.944 38.542 38.000 -0.670 0.000 1.345 287 I HN 0.220 nan 8.210 nan 0.000 0.461 288 G N 3.764 112.339 108.800 -0.374 0.000 2.907 288 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.686 288 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.686 288 G C 0.259 175.000 174.900 -0.265 0.000 1.115 288 G CA -0.594 44.299 45.100 -0.345 0.000 0.760 288 G HN 0.404 nan 8.290 nan 0.000 0.620 289 V N 1.648 121.463 119.914 -0.164 0.000 2.626 289 V HA -0.106 4.013 4.120 -0.001 0.000 0.252 289 V C 2.433 178.459 176.094 -0.113 0.000 1.067 289 V CA 2.620 64.861 62.300 -0.098 0.000 1.081 289 V CB -0.324 31.555 31.823 0.092 0.000 0.686 289 V HN 0.785 nan 8.190 nan 0.000 0.468 290 D N 0.531 120.854 120.400 -0.129 0.000 2.091 290 D HA -0.080 4.560 4.640 -0.001 0.000 0.199 290 D C 2.228 178.426 176.300 -0.169 0.000 0.980 290 D CA 1.551 55.479 54.000 -0.120 0.000 0.831 290 D CB -0.642 40.090 40.800 -0.115 0.000 0.987 290 D HN 0.445 nan 8.370 nan 0.000 0.460 291 G N 1.544 110.213 108.800 -0.219 0.000 2.513 291 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.219 291 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.219 291 G C 1.718 176.429 174.900 -0.316 0.000 1.160 291 G CA 0.559 45.508 45.100 -0.250 0.000 0.767 291 G HN 0.305 nan 8.290 nan 0.000 0.571 292 I N 1.122 121.463 120.570 -0.382 0.000 2.286 292 I HA -0.123 4.047 4.170 -0.001 0.000 0.245 292 I C 2.886 178.762 176.117 -0.403 0.000 1.104 292 I CA 1.299 62.272 61.300 -0.545 0.000 1.397 292 I CB -0.018 37.590 38.000 -0.652 0.000 1.072 292 I HN 0.156 nan 8.210 nan 0.000 0.417 293 V N 0.170 119.949 119.914 -0.225 0.000 2.407 293 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 293 V C 2.281 178.312 176.094 -0.105 0.000 1.055 293 V CA 1.991 64.235 62.300 -0.093 0.000 1.049 293 V CB -1.215 30.609 31.823 0.001 0.000 0.662 293 V HN 0.630 nan 8.190 nan 0.000 0.455 294 E N 0.534 120.657 120.200 -0.128 0.000 2.076 294 E HA -0.165 4.184 4.350 -0.001 0.000 0.190 294 E C 2.158 178.683 176.600 -0.126 0.000 0.979 294 E CA 1.611 57.951 56.400 -0.100 0.000 0.807 294 E CB -1.224 28.425 29.700 -0.085 0.000 0.761 294 E HN 0.538 nan 8.360 nan 0.000 0.454 295 T N 2.034 116.464 114.554 -0.208 0.000 2.624 295 T HA -0.208 4.141 4.350 -0.001 0.000 0.266 295 T C 1.855 176.448 174.700 -0.178 0.000 1.050 295 T CA 1.982 63.933 62.100 -0.247 0.000 1.163 295 T CB -0.321 68.218 68.868 -0.548 0.000 0.861 295 T HN 0.021 nan 8.240 nan 0.000 0.443 296 L N 0.419 121.525 121.223 -0.195 0.000 2.046 296 L HA -0.002 4.338 4.340 -0.001 0.000 0.208 296 L C 2.644 179.531 176.870 0.027 0.000 1.077 296 L CA 1.653 56.457 54.840 -0.059 0.000 0.747 296 L CB -0.631 41.403 42.059 -0.042 0.000 0.896 296 L HN 0.156 nan 8.230 nan 0.000 0.432 297 R N -0.502 119.996 120.500 -0.003 0.000 2.073 297 R HA -0.154 4.186 4.340 -0.001 0.000 0.234 297 R C 1.876 178.195 176.300 0.031 0.000 1.134 297 R CA 1.576 57.688 56.100 0.019 0.000 0.952 297 R CB -0.397 29.901 30.300 -0.003 0.000 0.850 297 R HN 0.344 nan 8.270 nan 0.000 0.433 298 D N 0.151 120.554 120.400 0.006 0.000 2.178 298 D HA -0.133 4.507 4.640 -0.001 0.000 0.202 298 D C 1.830 178.158 176.300 0.047 0.000 0.974 298 D CA 1.129 55.135 54.000 0.010 0.000 0.841 298 D CB -0.042 40.747 40.800 -0.019 0.000 0.953 298 D HN 0.201 nan 8.370 nan 0.000 0.478 299 M N 0.180 119.826 119.600 0.076 0.000 2.159 299 M HA -0.106 4.374 4.480 -0.001 0.000 0.263 299 M C 2.198 178.705 176.300 0.344 0.000 1.063 299 M CA 1.260 56.663 55.300 0.171 0.000 1.110 299 M CB -0.155 32.508 32.600 0.105 0.000 1.374 299 M HN 0.027 nan 8.290 nan 0.000 0.411 300 A N 0.366 123.351 122.820 0.275 0.000 1.929 300 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 300 A C 2.074 179.765 177.584 0.178 0.000 1.176 300 A CA 1.381 53.572 52.037 0.257 0.000 0.628 300 A CB -0.441 18.648 19.000 0.148 0.000 0.816 300 A HN 0.396 nan 8.150 nan 0.000 0.444 301 K N -0.595 119.870 120.400 0.108 0.000 2.063 301 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 301 K C 1.994 178.621 176.600 0.045 0.000 1.048 301 K CA 1.651 57.974 56.287 0.059 0.000 0.928 301 K CB -0.458 32.056 32.500 0.025 0.000 0.713 301 K HN 0.604 nan 8.250 nan 0.000 0.442 302 C N -0.301 119.018 119.300 0.031 0.000 2.467 302 C HA 0.021 4.481 4.460 -0.001 0.000 0.279 302 C C 1.153 176.048 174.990 -0.157 0.000 1.347 302 C CA -0.160 58.803 59.018 -0.092 0.000 1.748 302 C CB -0.640 26.992 27.740 -0.181 0.000 1.977 302 C HN 0.205 nan 8.230 nan 0.000 0.501 303 F N 1.548 121.589 119.950 0.151 0.000 2.560 303 F HA 0.229 4.755 4.527 -0.001 0.000 0.338 303 F C 0.451 176.342 175.800 0.151 0.000 1.201 303 F CA -0.418 57.706 58.000 0.206 0.000 1.291 303 F CB -0.509 38.708 39.000 0.362 0.000 1.627 303 F HN 0.108 nan 8.300 nan 0.000 0.588 304 D N 2.878 123.397 120.400 0.198 0.000 2.346 304 D HA -0.057 4.582 4.640 -0.001 0.000 0.267 304 D C -0.518 175.869 176.300 0.146 0.000 1.320 304 D CA 0.777 54.859 54.000 0.137 0.000 0.951 304 D CB 0.292 41.136 40.800 0.074 0.000 1.079 304 D HN 0.415 nan 8.370 nan 0.000 0.509 305 D N 5.466 125.952 120.400 0.143 0.000 2.319 305 D HA 0.083 4.723 4.640 -0.001 0.000 0.237 305 D C -1.789 174.550 176.300 0.064 0.000 1.353 305 D CA -1.465 52.613 54.000 0.130 0.000 0.992 305 D CB 1.980 42.915 40.800 0.225 0.000 1.368 305 D HN 0.073 nan 8.370 nan 0.000 0.564 306 P HA -0.304 nan 4.420 nan 0.000 0.222 306 P C 0.870 178.169 177.300 -0.002 0.000 1.147 306 P CA 1.696 64.808 63.100 0.020 0.000 0.958 306 P CB 0.468 32.181 31.700 0.021 0.000 0.788 307 E N -0.116 120.079 120.200 -0.007 0.000 2.058 307 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 307 E C 2.199 178.745 176.600 -0.089 0.000 0.997 307 E CA 0.636 57.013 56.400 -0.038 0.000 0.801 307 E CB -1.334 28.344 29.700 -0.037 0.000 0.746 307 E HN 0.176 nan 8.360 nan 0.000 0.450 308 L N 0.902 122.046 121.223 -0.132 0.000 2.083 308 L HA -0.109 4.230 4.340 -0.001 0.000 0.209 308 L C 1.480 178.259 176.870 -0.151 0.000 1.083 308 L CA 1.997 56.677 54.840 -0.267 0.000 0.752 308 L CB -0.987 40.839 42.059 -0.388 0.000 0.899 308 L HN 0.194 nan 8.230 nan 0.000 0.433 309 T N 0.288 114.809 114.554 -0.055 0.000 3.023 309 T HA -0.082 4.268 4.350 -0.001 0.000 0.266 309 T C 1.602 176.291 174.700 -0.018 0.000 1.093 309 T CA 1.447 63.541 62.100 -0.010 0.000 1.129 309 T CB 0.059 68.941 68.868 0.024 0.000 0.899 309 T HN 0.488 nan 8.240 nan 0.000 0.491 310 K N 1.071 121.451 120.400 -0.034 0.000 2.276 310 K HA 0.262 4.582 4.320 -0.001 0.000 0.198 310 K C 2.011 178.586 176.600 -0.041 0.000 1.052 310 K CA 0.325 56.595 56.287 -0.028 0.000 0.984 310 K CB -0.192 32.294 32.500 -0.023 0.000 0.836 310 K HN 0.025 nan 8.250 nan 0.000 0.490 311 R N 1.119 121.577 120.500 -0.071 0.000 2.103 311 R HA -0.132 4.208 4.340 -0.001 0.000 0.242 311 R C 2.208 178.471 176.300 -0.063 0.000 1.142 311 R CA 2.342 58.391 56.100 -0.085 0.000 0.960 311 R CB -1.144 29.066 30.300 -0.151 0.000 0.858 311 R HN 0.612 nan 8.270 nan 0.000 0.439 312 T N -0.460 114.061 114.554 -0.055 0.000 2.684 312 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 312 T C 1.667 176.376 174.700 0.015 0.000 1.036 312 T CA 1.195 63.296 62.100 0.002 0.000 1.148 312 T CB -0.252 68.635 68.868 0.031 0.000 0.863 312 T HN 0.070 nan 8.240 nan 0.000 0.436 313 E N 1.133 121.334 120.200 0.002 0.000 2.153 313 E HA -0.063 4.287 4.350 -0.001 0.000 0.194 313 E C 2.432 179.027 176.600 -0.009 0.000 0.988 313 E CA 0.843 57.244 56.400 0.002 0.000 0.811 313 E CB -0.284 29.414 29.700 -0.003 0.000 0.746 313 E HN 0.595 nan 8.360 nan 0.000 0.466 314 E N -0.191 119.998 120.200 -0.018 0.000 2.015 314 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 314 E C 2.222 178.803 176.600 -0.031 0.000 0.991 314 E CA 1.106 57.491 56.400 -0.026 0.000 0.802 314 E CB -0.305 29.377 29.700 -0.030 0.000 0.759 314 E HN 0.123 nan 8.360 nan 0.000 0.447 315 V N 1.920 121.821 119.914 -0.022 0.000 2.343 315 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 315 V C 2.492 178.559 176.094 -0.045 0.000 1.051 315 V CA 1.287 63.574 62.300 -0.022 0.000 1.036 315 V CB -0.485 31.346 31.823 0.013 0.000 0.654 315 V HN 0.208 nan 8.190 nan 0.000 0.451 316 I N 0.485 121.059 120.570 0.005 0.000 2.087 316 I HA -0.358 3.812 4.170 -0.001 0.000 0.240 316 I C 2.653 178.703 176.117 -0.111 0.000 1.054 316 I CA 2.005 63.314 61.300 0.015 0.000 1.311 316 I CB -0.547 37.502 38.000 0.081 0.000 1.024 316 I HN 0.323 nan 8.210 nan 0.000 0.402 317 A N 0.719 123.497 122.820 -0.070 0.000 1.898 317 A HA -0.246 4.073 4.320 -0.001 0.000 0.216 317 A C 2.214 179.733 177.584 -0.109 0.000 1.181 317 A CA 1.869 53.861 52.037 -0.075 0.000 0.620 317 A CB -0.788 18.187 19.000 -0.043 0.000 0.819 317 A HN 0.671 nan 8.150 nan 0.000 0.442 318 E N -0.185 119.949 120.200 -0.109 0.000 2.077 318 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 318 E C 1.784 178.283 176.600 -0.168 0.000 0.989 318 E CA 1.461 57.796 56.400 -0.109 0.000 0.800 318 E CB -0.373 29.279 29.700 -0.081 0.000 0.746 318 E HN 0.656 nan 8.360 nan 0.000 0.452 319 E N 0.484 120.513 120.200 -0.285 0.000 2.150 319 E HA -0.068 4.282 4.350 -0.001 0.000 0.193 319 E C 1.946 178.210 176.600 -0.561 0.000 0.985 319 E CA 0.977 57.082 56.400 -0.492 0.000 0.814 319 E CB 0.023 29.229 29.700 -0.825 0.000 0.752 319 E HN 0.382 nan 8.360 nan 0.000 0.466 320 I N 0.057 120.359 120.570 -0.445 0.000 2.500 320 I HA -0.152 4.018 4.170 -0.001 0.000 0.252 320 I C 2.282 178.333 176.117 -0.111 0.000 1.142 320 I CA 0.604 61.773 61.300 -0.219 0.000 1.451 320 I CB -0.140 37.805 38.000 -0.092 0.000 1.093 320 I HN 0.142 nan 8.210 nan 0.000 0.430 321 A N 1.073 123.830 122.820 -0.106 0.000 1.873 321 A HA -0.275 4.044 4.320 -0.001 0.000 0.218 321 A C 2.584 180.131 177.584 -0.061 0.000 1.193 321 A CA 2.154 54.151 52.037 -0.067 0.000 0.629 321 A CB -1.067 17.896 19.000 -0.061 0.000 0.826 321 A HN 0.414 nan 8.150 nan 0.000 0.447 322 A N 0.246 123.017 122.820 -0.081 0.000 1.915 322 A HA -0.173 4.147 4.320 -0.001 0.000 0.220 322 A C 1.763 179.333 177.584 -0.022 0.000 1.198 322 A CA 2.223 54.227 52.037 -0.055 0.000 0.647 322 A CB -0.826 18.129 19.000 -0.075 0.000 0.825 322 A HN 1.205 nan 8.150 nan 0.000 0.456 323 I N -2.901 117.661 120.570 -0.012 0.000 3.904 323 I HA 0.286 4.456 4.170 -0.001 0.000 0.333 323 I C 1.468 177.595 176.117 0.017 0.000 1.361 323 I CA 0.450 61.779 61.300 0.048 0.000 1.116 323 I CB -0.053 38.038 38.000 0.151 0.000 1.028 323 I HN 0.207 nan 8.210 nan 0.000 0.398 324 Q N 2.150 121.943 119.800 -0.012 0.000 2.016 324 Q HA -0.207 4.133 4.340 -0.001 0.000 0.200 324 Q C 1.396 177.365 176.000 -0.052 0.000 0.978 324 Q CA 2.307 58.100 55.803 -0.017 0.000 0.833 324 Q CB -0.368 28.359 28.738 -0.019 0.000 0.895 324 Q HN 0.577 nan 8.270 nan 0.000 0.427 325 D N 0.345 120.707 120.400 -0.064 0.000 2.265 325 D HA -0.145 4.495 4.640 -0.001 0.000 0.208 325 D C 0.819 177.036 176.300 -0.139 0.000 0.977 325 D CA 1.551 55.503 54.000 -0.080 0.000 0.871 325 D CB -0.010 40.748 40.800 -0.070 0.000 0.925 325 D HN 0.611 nan 8.370 nan 0.000 0.485 326 D N -0.484 119.762 120.400 -0.255 0.000 2.422 326 D HA -0.027 4.613 4.640 -0.001 0.000 0.218 326 D C 2.053 177.676 176.300 -1.128 0.000 1.047 326 D CA -0.182 53.495 54.000 -0.539 0.000 0.885 326 D CB -0.430 40.042 40.800 -0.548 0.000 1.035 326 D HN 0.175 nan 8.370 nan 0.000 0.502 327 L N 2.792 123.627 121.223 -0.646 0.000 2.012 327 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 327 L C 1.041 177.871 176.870 -0.067 0.000 1.073 327 L CA 2.238 56.990 54.840 -0.147 0.000 0.748 327 L CB -0.634 41.489 42.059 0.107 0.000 0.891 327 L HN -0.087 nan 8.230 nan 0.000 0.431 328 D N -2.124 118.230 120.400 -0.077 0.000 2.352 328 D HA -0.113 4.526 4.640 -0.001 0.000 0.236 328 D C 1.373 177.650 176.300 -0.038 0.000 1.148 328 D CA 0.177 54.162 54.000 -0.025 0.000 0.844 328 D CB -0.508 40.292 40.800 0.000 0.000 0.933 328 D HN 0.634 nan 8.370 nan 0.000 0.507 329 Y N 0.103 120.264 120.300 -0.232 0.000 2.472 329 Y HA 0.163 4.712 4.550 -0.001 0.000 0.288 329 Y C 1.457 177.292 175.900 -0.109 0.000 1.154 329 Y CA 0.084 58.072 58.100 -0.186 0.000 1.238 329 Y CB -0.337 37.971 38.460 -0.253 0.000 1.287 329 Y HN -0.216 nan 8.280 nan 0.000 0.524 330 F N 2.069 121.654 119.950 -0.608 0.000 2.111 330 F HA -0.243 4.284 4.527 -0.001 0.000 0.300 330 F C 2.541 178.031 175.800 -0.517 0.000 1.088 330 F CA 1.945 59.506 58.000 -0.731 0.000 1.243 330 F CB -1.103 37.450 39.000 -0.746 0.000 0.996 330 F HN 0.146 nan 8.300 nan 0.000 0.483 331 K N 0.292 120.629 120.400 -0.105 0.000 2.026 331 K HA -0.203 4.116 4.320 -0.001 0.000 0.208 331 K C 2.166 178.733 176.600 -0.055 0.000 1.048 331 K CA 1.431 57.705 56.287 -0.021 0.000 0.929 331 K CB -0.283 32.247 32.500 0.050 0.000 0.713 331 K HN 0.187 nan 8.250 nan 0.000 0.439 332 E N 0.239 120.380 120.200 -0.099 0.000 2.147 332 E HA -0.228 4.122 4.350 -0.001 0.000 0.199 332 E C 1.409 177.965 176.600 -0.073 0.000 1.005 332 E CA 1.362 57.717 56.400 -0.075 0.000 0.810 332 E CB 0.253 29.907 29.700 -0.076 0.000 0.736 332 E HN 0.238 nan 8.360 nan 0.000 0.460 333 K N -0.643 119.670 120.400 -0.145 0.000 2.276 333 K HA 0.095 4.414 4.320 -0.001 0.000 0.198 333 K C 2.097 178.738 176.600 0.069 0.000 1.052 333 K CA 0.232 56.482 56.287 -0.062 0.000 0.984 333 K CB 0.105 32.450 32.500 -0.258 0.000 0.836 333 K HN 0.190 nan 8.250 nan 0.000 0.490 334 L N 1.983 123.204 121.223 -0.003 0.000 2.590 334 L HA 0.082 4.421 4.340 -0.001 0.000 0.227 334 L C 0.992 177.906 176.870 0.072 0.000 1.099 334 L CA -0.102 54.762 54.840 0.040 0.000 0.872 334 L CB 0.103 42.160 42.059 -0.004 0.000 1.088 334 L HN 0.189 nan 8.230 nan 0.000 0.479 335 Q N 0.012 119.851 119.800 0.065 0.000 2.373 335 Q HA 0.332 4.671 4.340 -0.001 0.000 0.255 335 Q C 0.850 176.879 176.000 0.049 0.000 0.980 335 Q CA 0.456 56.300 55.803 0.068 0.000 0.882 335 Q CB 0.820 29.593 28.738 0.058 0.000 1.249 335 Q HN 0.189 nan 8.270 nan 0.000 0.438 336 G N 1.291 110.117 108.800 0.043 0.000 2.195 336 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.246 336 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.246 336 G C -0.212 174.701 174.900 0.022 0.000 0.984 336 G CA 0.126 45.244 45.100 0.030 0.000 0.633 336 G HN 0.543 nan 8.290 nan 0.000 0.525 337 K N 0.861 121.277 120.400 0.028 0.000 2.110 337 K HA 0.569 4.888 4.320 -0.001 0.000 0.263 337 K C -0.188 176.426 176.600 0.023 0.000 0.975 337 K CA -0.273 56.023 56.287 0.013 0.000 0.895 337 K CB 1.182 33.687 32.500 0.008 0.000 1.060 337 K HN 0.080 nan 8.250 nan 0.000 0.448 338 T N 1.294 115.851 114.554 0.005 0.000 2.837 338 T HA 0.502 4.852 4.350 -0.001 0.000 0.285 338 T C -0.616 174.087 174.700 0.006 0.000 0.984 338 T CA -0.576 61.526 62.100 0.002 0.000 1.049 338 T CB 1.330 70.192 68.868 -0.010 0.000 0.947 338 T HN 0.659 nan 8.240 nan 0.000 0.472 339 A N 1.638 124.463 122.820 0.008 0.000 2.498 339 A HA 0.749 5.068 4.320 -0.001 0.000 0.298 339 A C -0.785 176.748 177.584 -0.085 0.000 1.075 339 A CA -0.696 51.358 52.037 0.030 0.000 0.714 339 A CB 1.185 20.281 19.000 0.161 0.000 1.299 339 A HN 0.912 nan 8.150 nan 0.000 0.407 340 C N 1.752 120.911 119.300 -0.236 0.000 2.563 340 C HA 0.769 5.228 4.460 -0.001 0.000 0.314 340 C C -0.818 173.930 174.990 -0.405 0.000 1.199 340 C CA -0.745 57.964 59.018 -0.515 0.000 1.564 340 C CB 1.053 28.065 27.740 -1.214 0.000 2.173 340 C HN 0.704 nan 8.230 nan 0.000 0.485 341 L N 2.829 123.932 121.223 -0.200 0.000 2.385 341 L HA 0.499 4.839 4.340 -0.001 0.000 0.273 341 L C -1.053 175.913 176.870 0.160 0.000 0.990 341 L CA -0.345 54.518 54.840 0.039 0.000 0.821 341 L CB 1.230 43.290 42.059 0.001 0.000 1.279 341 L HN 0.764 nan 8.230 nan 0.000 0.412 342 Y N 3.521 123.949 120.300 0.213 0.000 2.329 342 Y HA 0.677 5.227 4.550 -0.001 0.000 0.328 342 Y C -0.871 175.174 175.900 0.243 0.000 0.992 342 Y CA -0.581 57.647 58.100 0.212 0.000 1.151 342 Y CB 1.539 40.195 38.460 0.327 0.000 1.150 342 Y HN 0.335 nan 8.280 nan 0.000 0.450 343 V N 4.123 123.954 119.914 -0.139 0.000 3.329 343 V HA 0.651 4.770 4.120 -0.001 0.000 0.308 343 V C 0.873 176.826 176.094 -0.235 0.000 1.375 343 V CA -0.238 62.005 62.300 -0.096 0.000 1.015 343 V CB 0.971 32.786 31.823 -0.014 0.000 1.155 343 V HN 0.768 nan 8.190 nan 0.000 0.479 344 G N -0.086 108.549 108.800 -0.275 0.000 2.670 344 G HA2 0.368 4.327 3.960 -0.001 0.000 0.215 344 G HA3 0.368 4.327 3.960 -0.001 0.000 0.215 344 G C 0.732 175.160 174.900 -0.787 0.000 1.359 344 G CA 0.774 45.640 45.100 -0.390 0.000 0.897 344 G HN 1.422 nan 8.290 nan 0.000 0.552 345 G N -1.247 107.158 108.800 -0.660 0.000 5.084 345 G HA2 0.444 4.404 3.960 -0.001 0.000 0.241 345 G HA3 0.444 4.404 3.960 -0.001 0.000 0.241 345 G C 0.023 174.442 174.900 -0.802 0.000 0.918 345 G CA 1.241 45.738 45.100 -1.004 0.000 0.754 345 G HN 1.028 nan 8.290 nan 0.000 0.478 346 S N -0.712 114.728 115.700 -0.434 0.000 5.037 346 S HA 0.029 4.498 4.470 -0.001 0.000 0.158 346 S C 1.733 176.445 174.600 0.186 0.000 1.095 346 S CA 0.506 58.648 58.200 -0.097 0.000 1.338 346 S CB -0.552 62.583 63.200 -0.108 0.000 1.762 346 S HN 0.161 nan 8.310 nan 0.000 0.498 347 R N 1.561 122.161 120.500 0.166 0.000 2.117 347 R HA -0.027 4.313 4.340 -0.001 0.000 0.243 347 R C 2.139 178.607 176.300 0.281 0.000 1.143 347 R CA 1.916 58.164 56.100 0.247 0.000 0.968 347 R CB -0.553 29.887 30.300 0.233 0.000 0.863 347 R HN 0.548 nan 8.270 nan 0.000 0.444 348 S N -0.334 115.527 115.700 0.269 0.000 2.440 348 S HA -0.206 4.263 4.470 -0.001 0.000 0.238 348 S C 1.678 176.319 174.600 0.068 0.000 1.010 348 S CA 1.256 59.487 58.200 0.052 0.000 0.972 348 S CB -0.396 62.622 63.200 -0.303 0.000 0.774 348 S HN 0.540 nan 8.310 nan 0.000 0.501 349 H N 0.978 120.112 119.070 0.108 0.000 2.451 349 H HA -0.020 4.536 4.556 -0.001 0.000 0.294 349 H C 2.284 177.608 175.328 -0.006 0.000 1.028 349 H CA 1.467 57.561 56.048 0.076 0.000 1.349 349 H CB 0.142 30.064 29.762 0.268 0.000 1.444 349 H HN 0.557 nan 8.280 nan 0.000 0.538 350 T N -1.554 112.878 114.554 -0.205 0.000 2.857 350 T HA -0.132 4.218 4.350 -0.001 0.000 0.266 350 T C 1.687 176.061 174.700 -0.543 0.000 1.048 350 T CA 0.814 62.660 62.100 -0.423 0.000 1.139 350 T CB -0.889 67.761 68.868 -0.364 0.000 0.874 350 T HN 0.273 nan 8.240 nan 0.000 0.455 351 Y N 0.775 120.910 120.300 -0.275 0.000 2.421 351 Y HA 0.225 4.775 4.550 -0.001 0.000 0.292 351 Y C 2.628 178.286 175.900 -0.404 0.000 1.136 351 Y CA 0.500 58.352 58.100 -0.414 0.000 1.255 351 Y CB -0.542 37.652 38.460 -0.444 0.000 0.991 351 Y HN 0.153 nan 8.280 nan 0.000 0.552 352 M N 0.749 120.236 119.600 -0.189 0.000 2.144 352 M HA -0.311 4.169 4.480 -0.001 0.000 0.260 352 M C 1.968 178.142 176.300 -0.209 0.000 1.067 352 M CA 2.444 57.650 55.300 -0.158 0.000 1.095 352 M CB -0.242 32.321 32.600 -0.061 0.000 1.365 352 M HN 0.473 nan 8.290 nan 0.000 0.406 353 N N -0.186 118.360 118.700 -0.258 0.000 2.171 353 N HA -0.230 4.509 4.740 -0.001 0.000 0.184 353 N C 1.687 176.990 175.510 -0.346 0.000 1.021 353 N CA 1.768 54.664 53.050 -0.256 0.000 0.854 353 N CB -0.517 37.823 38.487 -0.244 0.000 0.994 353 N HN 0.407 nan 8.380 nan 0.000 0.426 354 M N -0.206 119.103 119.600 -0.486 0.000 2.149 354 M HA -0.039 4.441 4.480 -0.001 0.000 0.261 354 M C 1.272 176.994 176.300 -0.962 0.000 1.064 354 M CA 1.255 56.105 55.300 -0.749 0.000 1.102 354 M CB -0.146 31.934 32.600 -0.867 0.000 1.369 354 M HN 0.198 nan 8.290 nan 0.000 0.408 355 L N 0.415 121.298 121.223 -0.567 0.000 2.046 355 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 355 L C 2.215 178.967 176.870 -0.197 0.000 1.077 355 L CA 1.909 56.567 54.840 -0.303 0.000 0.747 355 L CB -1.524 40.475 42.059 -0.100 0.000 0.896 355 L HN 0.403 nan 8.230 nan 0.000 0.432 356 K N -0.766 119.513 120.400 -0.202 0.000 2.057 356 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 356 K C 2.159 178.724 176.600 -0.059 0.000 1.050 356 K CA 1.328 57.549 56.287 -0.109 0.000 0.935 356 K CB -0.190 32.235 32.500 -0.126 0.000 0.715 356 K HN 0.135 nan 8.250 nan 0.000 0.439 357 S N 0.896 116.517 115.700 -0.133 0.000 2.392 357 S HA -0.160 4.309 4.470 -0.001 0.000 0.232 357 S C 1.610 176.335 174.600 0.209 0.000 1.041 357 S CA 1.430 59.611 58.200 -0.031 0.000 1.026 357 S CB -0.312 62.799 63.200 -0.148 0.000 0.845 357 S HN 0.180 nan 8.310 nan 0.000 0.465 358 F N 0.296 120.270 119.950 0.040 0.000 2.335 358 F HA 0.282 4.809 4.527 -0.001 0.000 0.296 358 F C 2.239 178.063 175.800 0.041 0.000 1.091 358 F CA 0.237 58.276 58.000 0.064 0.000 1.399 358 F CB -1.149 37.900 39.000 0.082 0.000 1.067 358 F HN 0.365 nan 8.300 nan 0.000 0.520 359 G N -0.240 108.684 108.800 0.205 0.000 2.168 359 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.197 359 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.197 359 G C -0.188 174.768 174.900 0.094 0.000 0.997 359 G CA -0.029 45.138 45.100 0.112 0.000 0.658 359 G HN 0.132 nan 8.290 nan 0.000 0.513 360 V N 1.935 121.927 119.914 0.129 0.000 2.461 360 V HA 0.448 4.568 4.120 -0.001 0.000 0.275 360 V C -0.111 176.003 176.094 0.033 0.000 1.047 360 V CA -0.654 61.710 62.300 0.106 0.000 0.955 360 V CB 1.435 33.374 31.823 0.194 0.000 0.988 360 V HN 0.239 nan 8.190 nan 0.000 0.471 361 D N 2.718 123.119 120.400 0.000 0.000 2.210 361 D HA 0.376 5.016 4.640 -0.001 0.000 0.249 361 D C 0.023 176.287 176.300 -0.061 0.000 1.062 361 D CA -0.075 53.884 54.000 -0.069 0.000 0.891 361 D CB 1.649 42.399 40.800 -0.082 0.000 1.186 361 D HN 0.506 nan 8.370 nan 0.000 0.432 362 S N 1.760 117.396 115.700 -0.106 0.000 2.537 362 S HA 0.231 4.701 4.470 -0.001 0.000 0.275 362 S C 0.895 175.467 174.600 -0.047 0.000 1.272 362 S CA -0.693 57.464 58.200 -0.072 0.000 1.050 362 S CB 1.421 64.572 63.200 -0.081 0.000 0.961 362 S HN 0.342 nan 8.310 nan 0.000 0.496 363 L N 2.216 123.425 121.223 -0.023 0.000 2.600 363 L HA 0.402 4.741 4.340 -0.001 0.000 0.213 363 L C -0.091 176.779 176.870 0.000 0.000 1.045 363 L CA 0.848 55.701 54.840 0.021 0.000 0.863 363 L CB 0.178 42.238 42.059 0.001 0.000 1.189 363 L HN 0.410 nan 8.230 nan 0.000 0.484 364 V N -0.377 119.502 119.914 -0.057 0.000 2.841 364 V HA 0.844 4.964 4.120 -0.001 0.000 0.310 364 V C -0.821 175.223 176.094 -0.084 0.000 1.090 364 V CA -0.653 61.613 62.300 -0.057 0.000 0.930 364 V CB 1.983 33.765 31.823 -0.069 0.000 1.014 364 V HN 0.225 nan 8.190 nan 0.000 0.425 365 A N 2.425 125.219 122.820 -0.044 0.000 2.555 365 A HA 0.932 5.252 4.320 -0.001 0.000 0.297 365 A C -0.398 177.166 177.584 -0.033 0.000 1.060 365 A CA 0.161 52.161 52.037 -0.061 0.000 0.710 365 A CB 1.743 20.671 19.000 -0.120 0.000 1.282 365 A HN 1.433 nan 8.150 nan 0.000 0.399 366 G N -0.156 108.660 108.800 0.027 0.000 3.022 366 G HA2 0.842 4.802 3.960 -0.001 0.000 0.284 366 G HA3 0.842 4.802 3.960 -0.001 0.000 0.284 366 G C -1.689 173.192 174.900 -0.032 0.000 1.375 366 G CA -0.661 44.544 45.100 0.173 0.000 0.902 366 G HN 0.636 nan 8.290 nan 0.000 0.538 367 F N -1.153 118.994 119.950 0.329 0.000 2.619 367 F HA 0.479 5.006 4.527 -0.001 0.000 0.308 367 F C 0.934 176.735 175.800 0.002 0.000 1.097 367 F CA -0.895 57.047 58.000 -0.097 0.000 0.953 367 F CB 2.520 41.371 39.000 -0.248 0.000 1.287 367 F HN 0.685 nan 8.300 nan 0.000 0.446 368 E N 1.475 121.544 120.200 -0.219 0.000 2.001 368 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 368 E C 1.031 177.716 176.600 0.142 0.000 1.002 368 E CA 2.305 58.684 56.400 -0.035 0.000 0.819 368 E CB -0.019 29.589 29.700 -0.153 0.000 0.769 368 E HN 0.522 nan 8.360 nan 0.000 0.454 369 F N -1.473 118.603 119.950 0.210 0.000 2.729 369 F HA 0.600 5.127 4.527 -0.001 0.000 0.315 369 F C 0.146 176.100 175.800 0.256 0.000 1.102 369 F CA -0.586 57.542 58.000 0.214 0.000 1.204 369 F CB -0.457 38.640 39.000 0.161 0.000 1.052 369 F HN -0.042 nan 8.300 nan 0.000 0.551 370 A N 0.883 123.644 122.820 -0.098 0.000 2.387 370 A HA 0.498 4.818 4.320 -0.001 0.000 0.251 370 A C -0.311 177.534 177.584 0.434 0.000 1.113 370 A CA 0.121 52.157 52.037 -0.003 0.000 0.794 370 A CB -0.022 18.556 19.000 -0.705 0.000 1.069 370 A HN 0.544 nan 8.150 nan 0.000 0.506 371 H N -1.270 117.874 119.070 0.124 0.000 2.810 371 H HA 0.505 5.061 4.556 -0.001 0.000 0.316 371 H C 1.179 176.687 175.328 0.299 0.000 1.426 371 H CA -0.890 55.302 56.048 0.239 0.000 1.413 371 H CB 0.417 30.300 29.762 0.201 0.000 1.874 371 H HN 0.665 nan 8.280 nan 0.000 0.737 372 R N 0.268 121.015 120.500 0.411 0.000 2.091 372 R HA -0.120 4.220 4.340 -0.001 0.000 0.238 372 R C 1.009 177.440 176.300 0.218 0.000 1.136 372 R CA 1.749 58.031 56.100 0.304 0.000 0.959 372 R CB -0.156 30.259 30.300 0.192 0.000 0.856 372 R HN 0.708 nan 8.270 nan 0.000 0.437 373 D N 0.052 120.556 120.400 0.174 0.000 2.351 373 D HA -0.176 4.464 4.640 -0.001 0.000 0.216 373 D C 0.693 176.997 176.300 0.006 0.000 0.968 373 D CA 0.985 55.031 54.000 0.077 0.000 0.899 373 D CB -0.193 40.670 40.800 0.104 0.000 0.907 373 D HN 0.280 nan 8.370 nan 0.000 0.514 374 D N -0.514 119.913 120.400 0.045 0.000 2.338 374 D HA -0.037 4.603 4.640 -0.001 0.000 0.224 374 D C 1.845 178.133 176.300 -0.021 0.000 0.967 374 D CA 0.355 54.349 54.000 -0.010 0.000 0.896 374 D CB -0.221 40.450 40.800 -0.215 0.000 1.028 374 D HN 0.254 nan 8.370 nan 0.000 0.493 375 Y N 1.804 122.197 120.300 0.156 0.000 2.153 375 Y HA -0.019 4.531 4.550 -0.001 0.000 0.289 375 Y C 2.285 178.169 175.900 -0.026 0.000 1.127 375 Y CA 1.025 59.200 58.100 0.125 0.000 1.131 375 Y CB -0.075 38.461 38.460 0.127 0.000 0.995 375 Y HN -0.081 nan 8.280 nan 0.000 0.505 376 E N -0.850 119.437 120.200 0.146 0.000 2.447 376 E HA 0.288 4.638 4.350 -0.001 0.000 0.195 376 E C 0.264 176.816 176.600 -0.081 0.000 1.028 376 E CA 0.407 56.821 56.400 0.022 0.000 0.876 376 E CB 0.456 30.186 29.700 0.050 0.000 0.885 376 E HN 0.400 nan 8.360 nan 0.000 0.500 377 G N 0.891 109.590 108.800 -0.168 0.000 2.885 377 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.685 377 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.685 377 G C -0.126 174.713 174.900 -0.101 0.000 1.216 377 G CA -0.678 44.287 45.100 -0.225 0.000 0.790 377 G HN 0.022 nan 8.290 nan 0.000 0.631 378 R N 0.602 121.059 120.500 -0.072 0.000 2.200 378 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 378 R C 2.638 178.977 176.300 0.064 0.000 1.127 378 R CA 1.829 57.969 56.100 0.066 0.000 0.989 378 R CB -0.114 30.294 30.300 0.179 0.000 0.869 378 R HN 0.857 nan 8.270 nan 0.000 0.459 379 E N 0.892 121.103 120.200 0.019 0.000 2.130 379 E HA -0.165 4.185 4.350 -0.001 0.000 0.196 379 E C 1.698 178.317 176.600 0.032 0.000 0.998 379 E CA 1.862 58.274 56.400 0.020 0.000 0.806 379 E CB -0.462 29.234 29.700 -0.007 0.000 0.738 379 E HN 0.357 nan 8.360 nan 0.000 0.459 380 V N -1.008 118.926 119.914 0.033 0.000 3.444 380 V HA -0.032 4.087 4.120 -0.001 0.000 0.271 380 V C 2.253 178.387 176.094 0.066 0.000 1.188 380 V CA 0.506 62.831 62.300 0.043 0.000 1.168 380 V CB -0.785 31.063 31.823 0.042 0.000 0.810 380 V HN 0.147 nan 8.190 nan 0.000 0.500 381 I N 1.469 122.088 120.570 0.082 0.000 2.248 381 I HA -0.115 4.055 4.170 -0.001 0.000 0.248 381 I C 0.563 176.733 176.117 0.089 0.000 1.107 381 I CA 1.893 63.255 61.300 0.104 0.000 1.373 381 I CB -1.311 36.762 38.000 0.121 0.000 1.055 381 I HN 0.412 nan 8.210 nan 0.000 0.418 382 P HA -0.148 nan 4.420 nan 0.000 0.216 382 P C 1.458 178.789 177.300 0.052 0.000 1.150 382 P CA 1.623 64.757 63.100 0.057 0.000 0.837 382 P CB -0.315 31.412 31.700 0.045 0.000 0.786 383 T N 0.865 115.448 114.554 0.048 0.000 2.995 383 T HA 0.022 4.371 4.350 -0.001 0.000 0.269 383 T C 1.255 175.985 174.700 0.050 0.000 1.091 383 T CA 0.336 62.461 62.100 0.041 0.000 1.128 383 T CB -0.438 68.450 68.868 0.033 0.000 0.891 383 T HN 0.059 nan 8.240 nan 0.000 0.492 384 I N 1.105 121.716 120.570 0.069 0.000 2.575 384 I HA 0.433 4.602 4.170 -0.001 0.000 0.285 384 I C 0.277 176.436 176.117 0.071 0.000 1.085 384 I CA -0.331 61.015 61.300 0.077 0.000 1.403 384 I CB 0.196 38.264 38.000 0.113 0.000 1.409 384 I HN -0.077 nan 8.210 nan 0.000 0.557 385 K N 4.122 124.557 120.400 0.059 0.000 2.435 385 K HA 0.630 4.950 4.320 -0.001 0.000 0.251 385 K C -1.481 175.149 176.600 0.050 0.000 0.954 385 K CA -0.966 55.353 56.287 0.053 0.000 0.820 385 K CB 3.058 35.582 32.500 0.040 0.000 1.292 385 K HN 0.486 nan 8.250 nan 0.000 0.436 386 I N 1.186 121.784 120.570 0.047 0.000 2.646 386 I HA 0.428 4.598 4.170 -0.001 0.000 0.299 386 I C -1.558 174.577 176.117 0.030 0.000 1.036 386 I CA 0.078 61.402 61.300 0.041 0.000 1.074 386 I CB 1.784 39.815 38.000 0.052 0.000 1.258 386 I HN 0.639 nan 8.210 nan 0.000 0.430 387 D N 3.177 123.594 120.400 0.027 0.000 2.705 387 D HA 0.426 5.066 4.640 -0.001 0.000 0.211 387 D C -0.795 175.521 176.300 0.027 0.000 0.890 387 D CA 0.338 54.353 54.000 0.024 0.000 0.952 387 D CB 0.406 41.220 40.800 0.023 0.000 4.152 387 D HN 0.586 nan 8.370 nan 0.000 0.479 388 A N 2.187 125.024 122.820 0.029 0.000 1.988 388 A HA 0.387 4.706 4.320 -0.001 0.000 0.198 388 A C 1.017 178.622 177.584 0.035 0.000 1.507 388 A CA 0.925 52.983 52.037 0.037 0.000 0.901 388 A CB 0.343 19.367 19.000 0.040 0.000 1.007 388 A HN 0.470 nan 8.150 nan 0.000 0.502 389 D N -3.499 116.922 120.400 0.035 0.000 2.119 389 D HA 0.106 4.746 4.640 -0.001 0.000 0.311 389 D C 1.242 177.564 176.300 0.036 0.000 1.155 389 D CA 1.389 55.409 54.000 0.033 0.000 1.036 389 D CB 0.618 41.438 40.800 0.034 0.000 1.855 389 D HN 0.193 nan 8.370 nan 0.000 0.523 390 S N -0.153 115.572 115.700 0.041 0.000 4.155 390 S HA -0.343 4.126 4.470 -0.001 0.000 0.538 390 S C 0.472 175.088 174.600 0.026 0.000 1.284 390 S CA 1.911 60.132 58.200 0.035 0.000 3.676 390 S CB -0.982 62.235 63.200 0.028 0.000 1.966 390 S HN 0.153 nan 8.310 nan 0.000 0.455 391 K N 2.978 123.387 120.400 0.015 0.000 2.206 391 K HA 0.330 4.650 4.320 -0.001 0.000 0.268 391 K C -1.141 175.454 176.600 -0.009 0.000 1.111 391 K CA 0.016 56.302 56.287 -0.003 0.000 0.955 391 K CB -0.541 31.958 32.500 -0.001 0.000 1.406 391 K HN 0.535 nan 8.250 nan 0.000 0.427 392 N N 3.568 122.260 118.700 -0.014 0.000 2.642 392 N HA 0.268 5.008 4.740 -0.001 0.000 0.308 392 N C -1.040 174.445 175.510 -0.042 0.000 1.914 392 N CA -0.281 52.760 53.050 -0.014 0.000 0.893 392 N CB 0.498 38.993 38.487 0.013 0.000 1.322 392 N HN 0.362 nan 8.380 nan 0.000 0.490 393 I N 0.392 120.904 120.570 -0.097 0.000 2.328 393 I HA 0.378 4.548 4.170 -0.001 0.000 0.287 393 I C -2.028 173.964 176.117 -0.208 0.000 1.012 393 I CA -2.192 59.004 61.300 -0.174 0.000 1.195 393 I CB 1.154 38.978 38.000 -0.294 0.000 1.350 393 I HN -0.139 nan 8.210 nan 0.000 0.464 394 P HA -0.189 nan 4.420 nan 0.000 0.251 394 P C -0.446 176.849 177.300 -0.009 0.000 1.116 394 P CA 0.723 63.795 63.100 -0.045 0.000 0.776 394 P CB 0.165 31.860 31.700 -0.008 0.000 0.701 395 E N 4.138 124.362 120.200 0.039 0.000 2.028 395 E HA 0.304 4.654 4.350 -0.001 0.000 0.266 395 E C -0.385 176.291 176.600 0.126 0.000 0.962 395 E CA -0.683 55.802 56.400 0.142 0.000 0.784 395 E CB -0.200 29.550 29.700 0.085 0.000 1.114 395 E HN 0.211 nan 8.360 nan 0.000 0.414 396 I N 3.189 123.850 120.570 0.152 0.000 2.945 396 I HA 0.375 4.545 4.170 -0.001 0.000 0.292 396 I C -0.154 176.006 176.117 0.072 0.000 1.093 396 I CA 0.368 61.718 61.300 0.082 0.000 1.336 396 I CB 1.544 39.581 38.000 0.062 0.000 1.435 396 I HN 0.465 nan 8.210 nan 0.000 0.593 397 T N 5.444 120.024 114.554 0.044 0.000 2.933 397 T HA 0.724 5.073 4.350 -0.001 0.000 0.305 397 T C -1.346 173.364 174.700 0.016 0.000 1.092 397 T CA -0.473 61.648 62.100 0.035 0.000 1.008 397 T CB 0.753 69.642 68.868 0.036 0.000 1.102 397 T HN 0.492 nan 8.240 nan 0.000 0.469 398 V N 1.782 121.700 119.914 0.007 0.000 3.040 398 V HA 0.926 5.046 4.120 -0.001 0.000 0.312 398 V C -0.070 176.009 176.094 -0.026 0.000 1.115 398 V CA -1.128 61.163 62.300 -0.015 0.000 0.998 398 V CB 1.733 33.539 31.823 -0.028 0.000 1.042 398 V HN 1.034 nan 8.190 nan 0.000 0.433 399 T N 0.026 114.553 114.554 -0.046 0.000 2.841 399 T HA 0.672 5.022 4.350 -0.001 0.000 0.283 399 T C -2.858 171.791 174.700 -0.084 0.000 1.000 399 T CA -2.001 60.064 62.100 -0.057 0.000 0.977 399 T CB 1.741 70.581 68.868 -0.048 0.000 0.979 399 T HN 0.706 nan 8.240 nan 0.000 0.446 400 P HA 0.181 nan 4.420 nan 0.000 0.269 400 P C 0.088 177.345 177.300 -0.071 0.000 1.209 400 P CA -0.045 63.007 63.100 -0.080 0.000 0.776 400 P CB 0.696 32.265 31.700 -0.218 0.000 0.876 401 D N 0.832 121.215 120.400 -0.028 0.000 2.350 401 D HA -0.166 4.474 4.640 -0.001 0.000 0.216 401 D C 1.072 177.381 176.300 0.016 0.000 0.968 401 D CA 0.816 54.804 54.000 -0.020 0.000 0.894 401 D CB 0.176 40.975 40.800 -0.002 0.000 0.909 401 D HN 0.346 nan 8.370 nan 0.000 0.520 402 E N -1.047 119.164 120.200 0.018 0.000 4.153 402 E HA -0.280 4.070 4.350 -0.001 0.000 0.193 402 E C 1.386 178.020 176.600 0.057 0.000 1.249 402 E CA 1.710 58.120 56.400 0.016 0.000 2.292 402 E CB -1.235 28.465 29.700 -0.000 0.000 1.844 402 E HN 0.329 nan 8.360 nan 0.000 0.356 403 Q N 0.299 120.132 119.800 0.054 0.000 2.432 403 Q HA 0.134 4.474 4.340 -0.001 0.000 0.205 403 Q C 1.636 177.691 176.000 0.092 0.000 0.945 403 Q CA 0.914 56.754 55.803 0.063 0.000 0.924 403 Q CB 0.244 29.010 28.738 0.047 0.000 1.016 403 Q HN 0.362 nan 8.270 nan 0.000 0.503 404 K N -0.775 119.701 120.400 0.126 0.000 2.483 404 K HA 0.080 4.399 4.320 -0.001 0.000 0.206 404 K C -0.617 176.118 176.600 0.225 0.000 1.086 404 K CA -0.300 56.090 56.287 0.172 0.000 1.052 404 K CB 0.730 33.362 32.500 0.220 0.000 0.904 404 K HN -0.022 nan 8.250 nan 0.000 0.557 405 Y N 1.856 122.196 120.300 0.067 0.000 2.336 405 Y HA 0.235 4.785 4.550 -0.001 0.000 0.331 405 Y C -0.526 175.413 175.900 0.066 0.000 1.211 405 Y CA -0.068 58.071 58.100 0.066 0.000 1.346 405 Y CB 0.593 39.059 38.460 0.009 0.000 1.271 405 Y HN -0.005 nan 8.280 nan 0.000 0.538 406 R N 2.740 122.980 120.500 -0.433 0.000 2.668 406 R HA 0.555 4.894 4.340 -0.001 0.000 0.272 406 R C -2.065 174.018 176.300 -0.362 0.000 1.019 406 R CA -1.122 54.832 56.100 -0.243 0.000 0.894 406 R CB 0.589 30.831 30.300 -0.096 0.000 1.228 406 R HN 0.437 nan 8.270 nan 0.000 0.460 407 V N 3.516 123.364 119.914 -0.110 0.000 2.387 407 V HA 0.075 4.194 4.120 -0.001 0.000 0.260 407 V C 0.763 176.812 176.094 -0.075 0.000 1.054 407 V CA -0.021 62.241 62.300 -0.063 0.000 0.967 407 V CB 0.932 32.775 31.823 0.033 0.000 1.036 407 V HN 0.729 nan 8.190 nan 0.000 0.481 408 V N 7.067 126.918 119.914 -0.106 0.000 2.283 408 V HA 0.065 4.184 4.120 -0.001 0.000 0.239 408 V C 0.892 176.936 176.094 -0.083 0.000 1.035 408 V CA 1.078 63.322 62.300 -0.093 0.000 1.018 408 V CB -0.015 31.743 31.823 -0.108 0.000 0.658 408 V HN 0.587 nan 8.190 nan 0.000 0.459 409 I N 2.872 123.392 120.570 -0.083 0.000 2.365 409 I HA 0.271 4.441 4.170 -0.001 0.000 0.291 409 I C -1.939 174.156 176.117 -0.037 0.000 1.004 409 I CA -1.963 59.296 61.300 -0.069 0.000 1.311 409 I CB 1.424 39.376 38.000 -0.082 0.000 1.401 409 I HN 0.190 nan 8.210 nan 0.000 0.491 410 P HA -0.096 nan 4.420 nan 0.000 0.272 410 P C 0.319 177.613 177.300 -0.009 0.000 1.248 410 P CA -0.081 63.015 63.100 -0.006 0.000 0.799 410 P CB 0.638 32.336 31.700 -0.004 0.000 0.997 411 E N -0.206 119.993 120.200 -0.001 0.000 2.483 411 E HA -0.221 4.128 4.350 -0.001 0.000 0.205 411 E C 1.346 177.938 176.600 -0.014 0.000 1.075 411 E CA 0.761 57.158 56.400 -0.005 0.000 0.889 411 E CB -1.300 28.400 29.700 0.000 0.000 0.816 411 E HN 0.276 nan 8.360 nan 0.000 0.567 412 D N 0.946 121.336 120.400 -0.016 0.000 2.203 412 D HA -0.255 4.385 4.640 -0.001 0.000 0.199 412 D C 1.594 177.876 176.300 -0.029 0.000 0.997 412 D CA 1.635 55.623 54.000 -0.020 0.000 0.863 412 D CB 0.004 40.792 40.800 -0.021 0.000 0.928 412 D HN 0.469 nan 8.370 nan 0.000 0.458 413 K N 0.344 120.722 120.400 -0.036 0.000 2.052 413 K HA -0.184 4.136 4.320 -0.001 0.000 0.215 413 K C 2.136 178.709 176.600 -0.045 0.000 1.053 413 K CA 1.406 57.664 56.287 -0.048 0.000 0.934 413 K CB -1.213 31.256 32.500 -0.051 0.000 0.717 413 K HN 0.145 nan 8.250 nan 0.000 0.450 414 V N 1.920 121.814 119.914 -0.034 0.000 2.970 414 V HA -0.149 3.971 4.120 -0.001 0.000 0.260 414 V C 2.450 178.527 176.094 -0.028 0.000 1.100 414 V CA 1.869 64.149 62.300 -0.032 0.000 1.122 414 V CB -0.347 31.462 31.823 -0.024 0.000 0.721 414 V HN 0.452 nan 8.190 nan 0.000 0.483 415 E N 0.609 120.794 120.200 -0.025 0.000 2.038 415 E HA -0.232 4.118 4.350 -0.001 0.000 0.195 415 E C 2.157 178.742 176.600 -0.025 0.000 1.000 415 E CA 2.066 58.453 56.400 -0.021 0.000 0.803 415 E CB -0.177 29.513 29.700 -0.017 0.000 0.750 415 E HN 0.700 nan 8.360 nan 0.000 0.448 416 E N -0.310 119.871 120.200 -0.032 0.000 2.152 416 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 416 E C 2.107 178.680 176.600 -0.045 0.000 0.983 416 E CA 0.615 56.993 56.400 -0.037 0.000 0.818 416 E CB -0.057 29.616 29.700 -0.044 0.000 0.758 416 E HN 0.281 nan 8.360 nan 0.000 0.467 417 L N 0.941 122.133 121.223 -0.051 0.000 2.456 417 L HA -0.101 4.238 4.340 -0.001 0.000 0.224 417 L C 2.333 179.176 176.870 -0.045 0.000 1.148 417 L CA 0.973 55.778 54.840 -0.058 0.000 0.825 417 L CB -0.064 41.956 42.059 -0.065 0.000 0.937 417 L HN -0.061 nan 8.230 nan 0.000 0.450 418 K N 0.740 121.119 120.400 -0.036 0.000 2.240 418 K HA 0.097 4.416 4.320 -0.001 0.000 0.202 418 K C 1.044 177.628 176.600 -0.026 0.000 1.053 418 K CA 0.678 56.948 56.287 -0.029 0.000 0.973 418 K CB 0.181 32.667 32.500 -0.023 0.000 0.924 418 K HN 0.040 nan 8.250 nan 0.000 0.477 419 K N 1.500 121.885 120.400 -0.024 0.000 2.062 419 K HA 0.314 4.634 4.320 -0.001 0.000 0.251 419 K C 0.429 177.015 176.600 -0.022 0.000 1.113 419 K CA 0.814 57.089 56.287 -0.020 0.000 1.096 419 K CB -1.787 30.703 32.500 -0.018 0.000 1.099 419 K HN 0.400 nan 8.250 nan 0.000 0.350 420 A N 1.635 124.443 122.820 -0.021 0.000 2.832 420 A HA 0.033 4.352 4.320 -0.001 0.000 0.280 420 A C 1.764 179.331 177.584 -0.028 0.000 1.464 420 A CA 1.287 53.311 52.037 -0.022 0.000 0.804 420 A CB -2.227 16.762 19.000 -0.018 0.000 1.020 420 A HN 2.661 nan 8.150 nan 0.000 0.563 421 G N -1.473 107.307 108.800 -0.033 0.000 2.359 421 G HA2 0.024 3.984 3.960 -0.001 0.000 0.278 421 G HA3 0.024 3.984 3.960 -0.001 0.000 0.278 421 G C 0.307 175.178 174.900 -0.048 0.000 0.872 421 G CA 0.354 45.429 45.100 -0.042 0.000 1.185 421 G HN 1.820 nan 8.290 nan 0.000 0.474 422 V N 2.226 122.111 119.914 -0.049 0.000 2.557 422 V HA 0.115 4.235 4.120 -0.001 0.000 0.301 422 V C -0.951 175.096 176.094 -0.078 0.000 1.026 422 V CA -0.147 62.121 62.300 -0.053 0.000 1.137 422 V CB 1.065 32.859 31.823 -0.047 0.000 0.917 422 V HN 0.442 nan 8.190 nan 0.000 0.484 423 P HA 0.164 nan 4.420 nan 0.000 0.214 423 P C -0.504 176.668 177.300 -0.212 0.000 1.826 423 P CA -0.232 62.804 63.100 -0.106 0.000 0.977 423 P CB 0.106 31.788 31.700 -0.030 0.000 1.930 424 L N 1.510 122.592 121.223 -0.234 0.000 2.278 424 L HA 0.180 4.520 4.340 -0.001 0.000 0.287 424 L C 0.264 176.835 176.870 -0.498 0.000 1.072 424 L CA 0.555 55.216 54.840 -0.299 0.000 0.819 424 L CB -0.261 41.690 42.059 -0.179 0.000 1.176 424 L HN 0.264 nan 8.230 nan 0.000 0.435 425 S N 2.621 117.731 115.700 -0.983 0.000 3.587 425 S HA -0.200 4.269 4.470 -0.001 0.000 0.337 425 S C 0.451 174.486 174.600 -0.942 0.000 1.119 425 S CA 1.146 58.469 58.200 -1.462 0.000 0.976 425 S CB -1.962 60.846 63.200 -0.655 0.000 0.922 425 S HN 1.155 nan 8.310 nan 0.000 0.503 426 S N -0.144 115.015 115.700 -0.901 0.000 2.579 426 S HA 0.807 5.277 4.470 -0.001 0.000 0.272 426 S C -1.119 173.443 174.600 -0.064 0.000 1.141 426 S CA -0.741 57.267 58.200 -0.320 0.000 0.843 426 S CB 1.470 64.561 63.200 -0.181 0.000 1.122 426 S HN 0.884 nan 8.310 nan 0.000 0.468 427 Y N 0.833 121.129 120.300 -0.007 0.000 2.358 427 Y HA 0.582 5.131 4.550 -0.001 0.000 0.324 427 Y C -0.166 175.717 175.900 -0.028 0.000 1.123 427 Y CA -0.917 57.204 58.100 0.035 0.000 1.067 427 Y CB 1.249 39.771 38.460 0.103 0.000 1.230 427 Y HN 0.926 nan 8.280 nan 0.000 0.429 428 G N 3.424 111.942 108.800 -0.470 0.000 2.347 428 G HA2 0.486 4.445 3.960 -0.001 0.000 0.314 428 G HA3 0.486 4.445 3.960 -0.001 0.000 0.314 428 G C 0.374 174.774 174.900 -0.834 0.000 1.126 428 G CA -0.072 44.739 45.100 -0.481 0.000 0.929 428 G HN 1.048 nan 8.290 nan 0.000 0.441 429 G N 1.624 109.916 108.800 -0.847 0.000 2.393 429 G HA2 0.119 4.078 3.960 -0.001 0.000 0.268 429 G HA3 0.119 4.078 3.960 -0.001 0.000 0.268 429 G C 1.289 175.810 174.900 -0.631 0.000 1.472 429 G CA 0.117 44.717 45.100 -0.833 0.000 1.059 429 G HN 0.562 nan 8.290 nan 0.000 0.555 430 M N -0.698 118.559 119.600 -0.572 0.000 2.098 430 M HA 0.032 4.512 4.480 -0.001 0.000 0.262 430 M C 2.669 178.811 176.300 -0.263 0.000 1.072 430 M CA 1.387 56.293 55.300 -0.656 0.000 1.133 430 M CB -0.164 32.271 32.600 -0.275 0.000 1.344 430 M HN 0.438 nan 8.290 nan 0.000 0.414 431 M N 0.716 120.248 119.600 -0.115 0.000 2.521 431 M HA -0.192 4.287 4.480 -0.001 0.000 0.260 431 M C 1.202 177.474 176.300 -0.046 0.000 1.068 431 M CA 1.212 56.485 55.300 -0.045 0.000 1.060 431 M CB -0.479 32.113 32.600 -0.014 0.000 1.398 431 M HN 0.260 nan 8.290 nan 0.000 0.473 432 K N -0.512 119.844 120.400 -0.073 0.000 2.374 432 K HA 0.111 4.431 4.320 -0.001 0.000 0.202 432 K C 0.939 177.526 176.600 -0.020 0.000 1.040 432 K CA 0.336 56.595 56.287 -0.046 0.000 1.085 432 K CB 0.240 32.700 32.500 -0.066 0.000 0.873 432 K HN 0.307 nan 8.250 nan 0.000 0.539 433 E N 0.810 121.007 120.200 -0.005 0.000 2.364 433 E HA 0.097 4.447 4.350 -0.001 0.000 0.196 433 E C 0.333 176.942 176.600 0.015 0.000 0.990 433 E CA -0.185 56.233 56.400 0.030 0.000 0.886 433 E CB 0.270 30.042 29.700 0.119 0.000 0.866 433 E HN 0.204 nan 8.360 nan 0.000 0.493 434 M N 1.773 121.382 119.600 0.014 0.000 2.243 434 M HA 0.081 4.561 4.480 -0.001 0.000 0.341 434 M C 0.061 176.416 176.300 0.093 0.000 1.130 434 M CA -0.281 55.038 55.300 0.032 0.000 1.162 434 M CB 0.642 33.252 32.600 0.017 0.000 1.497 434 M HN 0.127 nan 8.290 nan 0.000 0.456 435 H N 0.940 119.998 119.070 -0.019 0.000 2.669 435 H HA 0.593 5.149 4.556 -0.001 0.000 0.318 435 H C -1.222 174.096 175.328 -0.018 0.000 1.429 435 H CA -1.270 54.768 56.048 -0.018 0.000 1.460 435 H CB -0.269 29.484 29.762 -0.015 0.000 1.784 435 H HN 0.634 nan 8.280 nan 0.000 0.750 436 D N -1.477 118.853 120.400 -0.117 0.000 2.304 436 D HA 0.387 5.027 4.640 -0.001 0.000 0.247 436 D C 1.047 177.206 176.300 -0.234 0.000 1.089 436 D CA 1.226 55.135 54.000 -0.151 0.000 0.910 436 D CB 0.504 41.235 40.800 -0.116 0.000 1.199 436 D HN 0.898 nan 8.370 nan 0.000 0.426 437 G N 0.925 109.648 108.800 -0.127 0.000 2.155 437 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.257 437 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.257 437 G C 0.576 175.434 174.900 -0.071 0.000 0.983 437 G CA 0.474 45.510 45.100 -0.106 0.000 0.676 437 G HN 0.552 nan 8.290 nan 0.000 0.528 438 T N 0.095 114.628 114.554 -0.034 0.000 2.816 438 T HA 0.660 5.009 4.350 -0.001 0.000 0.282 438 T C 0.440 175.146 174.700 0.010 0.000 0.993 438 T CA 0.231 62.348 62.100 0.028 0.000 0.994 438 T CB 1.402 70.330 68.868 0.101 0.000 1.025 438 T HN 0.287 nan 8.240 nan 0.000 0.529 439 I N 1.207 121.784 120.570 0.013 0.000 2.646 439 I HA 0.505 4.675 4.170 -0.001 0.000 0.299 439 I C -1.085 175.038 176.117 0.010 0.000 1.036 439 I CA -0.626 60.679 61.300 0.007 0.000 1.074 439 I CB 1.725 39.732 38.000 0.012 0.000 1.258 439 I HN 0.317 nan 8.210 nan 0.000 0.430 440 L N 6.012 127.240 121.223 0.008 0.000 2.370 440 L HA 0.659 4.999 4.340 -0.001 0.000 0.266 440 L C -0.824 176.058 176.870 0.019 0.000 1.002 440 L CA -0.400 54.454 54.840 0.024 0.000 0.818 440 L CB 2.001 44.067 42.059 0.012 0.000 1.325 440 L HN 0.453 nan 8.230 nan 0.000 0.418 441 I N 1.557 122.176 120.570 0.081 0.000 2.586 441 I HA 0.245 4.415 4.170 -0.001 0.000 0.281 441 I C -1.433 174.815 176.117 0.218 0.000 1.145 441 I CA -0.277 61.084 61.300 0.102 0.000 1.073 441 I CB 1.199 39.250 38.000 0.084 0.000 1.238 441 I HN 0.640 nan 8.210 nan 0.000 0.461 442 D N 6.072 126.587 120.400 0.191 0.000 2.312 442 D HA 0.167 4.807 4.640 -0.001 0.000 0.252 442 D C 0.022 176.532 176.300 0.350 0.000 1.150 442 D CA 0.762 54.982 54.000 0.366 0.000 0.870 442 D CB 0.798 41.744 40.800 0.242 0.000 1.153 442 D HN 0.551 nan 8.370 nan 0.000 0.457 443 D N 3.325 123.984 120.400 0.433 0.000 2.956 443 D HA -0.249 4.391 4.640 -0.001 0.000 0.240 443 D C -0.808 175.556 176.300 0.108 0.000 1.141 443 D CA 0.423 54.618 54.000 0.326 0.000 0.820 443 D CB -0.933 39.978 40.800 0.184 0.000 0.988 443 D HN 0.568 nan 8.370 nan 0.000 0.417 444 M N 1.620 121.146 119.600 -0.124 0.000 2.228 444 M HA 0.158 4.638 4.480 -0.001 0.000 0.351 444 M C 0.174 176.342 176.300 -0.220 0.000 1.233 444 M CA -0.191 54.900 55.300 -0.348 0.000 1.129 444 M CB 0.386 32.496 32.600 -0.816 0.000 1.604 444 M HN 0.176 nan 8.290 nan 0.000 0.457 445 N N 1.891 120.547 118.700 -0.074 0.000 2.478 445 N HA 0.111 4.850 4.740 -0.001 0.000 0.275 445 N C 0.451 175.979 175.510 0.030 0.000 1.221 445 N CA -0.461 52.604 53.050 0.025 0.000 0.979 445 N CB 0.157 38.692 38.487 0.080 0.000 1.202 445 N HN 0.714 nan 8.380 nan 0.000 0.564 446 H N -0.217 118.860 119.070 0.012 0.000 2.428 446 H HA -0.130 4.426 4.556 -0.001 0.000 0.296 446 H C 1.372 176.715 175.328 0.024 0.000 1.062 446 H CA 1.331 57.377 56.048 -0.003 0.000 1.350 446 H CB 0.176 29.941 29.762 0.003 0.000 1.403 446 H HN 0.584 nan 8.280 nan 0.000 0.533 447 H N 1.116 120.060 119.070 -0.211 0.000 2.387 447 H HA -0.113 4.443 4.556 -0.001 0.000 0.299 447 H C 1.115 176.327 175.328 -0.192 0.000 1.099 447 H CA 1.839 57.740 56.048 -0.245 0.000 1.315 447 H CB -0.011 29.629 29.762 -0.203 0.000 1.380 447 H HN 0.482 nan 8.280 nan 0.000 0.513 448 D N 0.376 120.851 120.400 0.125 0.000 2.091 448 D HA -0.139 4.501 4.640 -0.001 0.000 0.199 448 D C 2.549 178.864 176.300 0.027 0.000 0.980 448 D CA 0.984 55.044 54.000 0.101 0.000 0.831 448 D CB -0.484 40.354 40.800 0.064 0.000 0.987 448 D HN 0.381 nan 8.370 nan 0.000 0.460 449 M N 0.673 120.255 119.600 -0.029 0.000 2.073 449 M HA -0.276 4.204 4.480 -0.001 0.000 0.258 449 M C 2.061 178.320 176.300 -0.069 0.000 1.070 449 M CA 1.799 57.077 55.300 -0.037 0.000 1.103 449 M CB 0.019 32.513 32.600 -0.177 0.000 1.321 449 M HN -0.153 nan 8.290 nan 0.000 0.405 450 E N -0.213 119.875 120.200 -0.186 0.000 2.013 450 E HA -0.198 4.152 4.350 -0.001 0.000 0.202 450 E C 1.694 178.218 176.600 -0.127 0.000 1.018 450 E CA 2.580 58.858 56.400 -0.202 0.000 0.834 450 E CB -0.675 28.807 29.700 -0.363 0.000 0.770 450 E HN 0.426 nan 8.360 nan 0.000 0.459 451 V N 0.027 119.858 119.914 -0.137 0.000 2.277 451 V HA -0.358 3.762 4.120 -0.001 0.000 0.255 451 V C 2.440 178.528 176.094 -0.009 0.000 1.074 451 V CA 1.988 64.243 62.300 -0.075 0.000 1.058 451 V CB -0.768 31.031 31.823 -0.040 0.000 0.656 451 V HN 0.238 nan 8.190 nan 0.000 0.449 452 V N -0.973 118.962 119.914 0.035 0.000 2.295 452 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 452 V C 2.280 178.428 176.094 0.090 0.000 1.049 452 V CA 2.343 64.692 62.300 0.081 0.000 1.024 452 V CB -0.438 31.481 31.823 0.159 0.000 0.648 452 V HN 0.477 nan 8.190 nan 0.000 0.447 453 L N -0.107 121.175 121.223 0.099 0.000 2.056 453 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 453 L C 2.507 179.393 176.870 0.026 0.000 1.078 453 L CA 1.770 56.666 54.840 0.092 0.000 0.749 453 L CB -0.413 41.664 42.059 0.030 0.000 0.901 453 L HN 0.328 nan 8.230 nan 0.000 0.433 454 E N -0.947 119.249 120.200 -0.007 0.000 2.371 454 E HA -0.131 4.218 4.350 -0.001 0.000 0.194 454 E C 1.906 178.497 176.600 -0.015 0.000 1.012 454 E CA 0.525 56.912 56.400 -0.022 0.000 0.860 454 E CB 0.119 29.791 29.700 -0.046 0.000 0.811 454 E HN 0.355 nan 8.360 nan 0.000 0.502 455 K N -0.078 120.319 120.400 -0.006 0.000 2.276 455 K HA 0.144 4.463 4.320 -0.001 0.000 0.198 455 K C 1.593 178.194 176.600 0.001 0.000 1.052 455 K CA 0.211 56.495 56.287 -0.004 0.000 0.984 455 K CB 0.332 32.831 32.500 -0.001 0.000 0.836 455 K HN -0.062 nan 8.250 nan 0.000 0.490 456 L N 0.355 121.584 121.223 0.010 0.000 2.609 456 L HA 0.192 4.532 4.340 -0.001 0.000 0.230 456 L C -0.592 176.281 176.870 0.005 0.000 1.087 456 L CA 0.223 55.068 54.840 0.009 0.000 0.874 456 L CB 0.053 42.121 42.059 0.014 0.000 1.114 456 L HN -0.085 nan 8.230 nan 0.000 0.488 457 K N 0.462 120.867 120.400 0.008 0.000 4.789 457 K HA -0.212 4.108 4.320 -0.001 0.000 0.290 457 K C -2.279 174.314 176.600 -0.012 0.000 0.798 457 K CA -0.046 56.239 56.287 -0.003 0.000 0.860 457 K CB -1.321 31.168 32.500 -0.018 0.000 1.852 457 K HN 0.172 nan 8.250 nan 0.000 0.413 458 P HA 0.057 nan 4.420 nan 0.000 0.282 458 P C 0.149 177.414 177.300 -0.058 0.000 1.286 458 P CA -0.423 62.668 63.100 -0.016 0.000 0.777 458 P CB 0.594 32.297 31.700 0.005 0.000 1.184 459 D N -1.589 118.766 120.400 -0.076 0.000 2.470 459 D HA 0.112 4.751 4.640 -0.001 0.000 0.238 459 D C 0.544 176.732 176.300 -0.187 0.000 1.054 459 D CA 1.083 54.999 54.000 -0.140 0.000 0.896 459 D CB 0.281 41.013 40.800 -0.114 0.000 1.118 459 D HN 0.311 nan 8.370 nan 0.000 0.497 460 M N -0.815 118.710 119.600 -0.126 0.000 2.658 460 M HA 0.565 5.045 4.480 -0.001 0.000 0.295 460 M C -1.629 174.634 176.300 -0.061 0.000 1.248 460 M CA -0.899 54.290 55.300 -0.185 0.000 0.843 460 M CB 2.836 35.267 32.600 -0.281 0.000 1.749 460 M HN -0.226 nan 8.290 nan 0.000 0.464 461 F N 1.792 121.597 119.950 -0.242 0.000 2.607 461 F HA 0.691 5.218 4.527 -0.001 0.000 0.322 461 F C -2.254 173.458 175.800 -0.147 0.000 1.176 461 F CA -1.401 56.554 58.000 -0.075 0.000 0.977 461 F CB 1.446 40.419 39.000 -0.045 0.000 1.242 461 F HN 0.529 nan 8.300 nan 0.000 0.465 462 F N 4.453 124.587 119.950 0.306 0.000 2.399 462 F HA 0.821 5.348 4.527 -0.001 0.000 0.334 462 F C 0.512 176.537 175.800 0.375 0.000 1.097 462 F CA 0.306 58.453 58.000 0.246 0.000 1.076 462 F CB 1.551 40.633 39.000 0.137 0.000 1.162 462 F HN 0.695 nan 8.300 nan 0.000 0.495 463 A N 1.390 124.470 122.820 0.434 0.000 5.810 463 A HA 0.854 5.174 4.320 -0.001 0.000 0.151 463 A C -0.647 177.086 177.584 0.247 0.000 0.903 463 A CA 0.012 52.269 52.037 0.367 0.000 1.207 463 A CB 0.160 19.340 19.000 0.301 0.000 2.339 463 A HN 1.072 nan 8.150 nan 0.000 1.102 464 G N -1.493 107.372 108.800 0.107 0.000 2.827 464 G HA2 0.560 4.520 3.960 -0.001 0.000 0.296 464 G HA3 0.560 4.520 3.960 -0.001 0.000 0.296 464 G C 0.442 175.288 174.900 -0.089 0.000 1.362 464 G CA 0.193 45.264 45.100 -0.047 0.000 0.809 464 G HN 1.117 nan 8.290 nan 0.000 0.522 465 I N -0.170 120.332 120.570 -0.113 0.000 2.145 465 I HA -0.169 4.001 4.170 -0.001 0.000 0.244 465 I C 2.488 178.604 176.117 -0.002 0.000 1.075 465 I CA 2.032 63.295 61.300 -0.061 0.000 1.332 465 I CB 0.046 38.054 38.000 0.014 0.000 1.033 465 I HN 0.511 nan 8.210 nan 0.000 0.410 466 K N 0.014 120.426 120.400 0.020 0.000 2.228 466 K HA -0.070 4.250 4.320 -0.001 0.000 0.202 466 K C 1.908 178.532 176.600 0.039 0.000 1.051 466 K CA 1.127 57.451 56.287 0.061 0.000 0.960 466 K CB -0.105 32.425 32.500 0.049 0.000 0.743 466 K HN 0.330 nan 8.250 nan 0.000 0.458 467 E N 0.659 120.861 120.200 0.004 0.000 2.076 467 E HA -0.124 4.225 4.350 -0.001 0.000 0.190 467 E C 1.618 178.161 176.600 -0.095 0.000 0.979 467 E CA 0.742 57.124 56.400 -0.031 0.000 0.807 467 E CB -0.019 29.671 29.700 -0.017 0.000 0.761 467 E HN 0.081 nan 8.360 nan 0.000 0.454 468 K N 0.562 120.865 120.400 -0.162 0.000 2.090 468 K HA -0.236 4.084 4.320 -0.001 0.000 0.218 468 K C 1.422 177.817 176.600 -0.341 0.000 1.055 468 K CA 1.771 57.865 56.287 -0.321 0.000 0.941 468 K CB -0.522 31.656 32.500 -0.537 0.000 0.722 468 K HN 0.105 nan 8.250 nan 0.000 0.458 469 F N -0.456 119.502 119.950 0.014 0.000 2.416 469 F HA 0.075 4.602 4.527 -0.000 0.000 0.296 469 F C 2.137 177.942 175.800 0.009 0.000 1.099 469 F CA 0.309 58.320 58.000 0.018 0.000 1.427 469 F CB -0.361 38.646 39.000 0.011 0.000 1.079 469 F HN -0.131 nan 8.300 nan 0.000 0.536 470 V N 0.463 120.452 119.914 0.126 0.000 2.229 470 V HA -0.279 3.840 4.120 -0.001 0.000 0.243 470 V C 2.379 178.499 176.094 0.043 0.000 1.042 470 V CA 1.832 64.179 62.300 0.077 0.000 1.000 470 V CB -0.633 31.226 31.823 0.060 0.000 0.637 470 V HN 0.187 nan 8.190 nan 0.000 0.446 471 I N -0.029 120.518 120.570 -0.038 0.000 2.113 471 I HA -0.383 3.786 4.170 -0.001 0.000 0.242 471 I C 2.540 178.663 176.117 0.010 0.000 1.064 471 I CA 1.948 63.201 61.300 -0.078 0.000 1.320 471 I CB -0.500 37.389 38.000 -0.186 0.000 1.028 471 I HN 0.406 nan 8.210 nan 0.000 0.406 472 Q N 0.056 119.910 119.800 0.089 0.000 2.472 472 Q HA -0.140 4.199 4.340 -0.001 0.000 0.208 472 Q C 1.947 178.114 176.000 0.277 0.000 0.958 472 Q CA 0.538 56.492 55.803 0.253 0.000 0.932 472 Q CB 0.066 29.032 28.738 0.380 0.000 1.007 472 Q HN 0.363 nan 8.270 nan 0.000 0.508 473 K N 0.490 121.001 120.400 0.185 0.000 2.186 473 K HA -0.016 4.304 4.320 -0.001 0.000 0.202 473 K C 1.745 178.413 176.600 0.113 0.000 1.052 473 K CA 0.888 57.260 56.287 0.142 0.000 0.965 473 K CB -0.044 32.521 32.500 0.109 0.000 0.746 473 K HN 0.199 nan 8.250 nan 0.000 0.457 474 G N -0.611 108.244 108.800 0.092 0.000 2.848 474 G HA2 0.105 4.064 3.960 -0.001 0.000 0.208 474 G HA3 0.105 4.064 3.960 -0.001 0.000 0.208 474 G C 0.589 175.533 174.900 0.073 0.000 1.152 474 G CA 0.195 45.331 45.100 0.058 0.000 0.789 474 G HN 0.455 nan 8.290 nan 0.000 0.531 475 G N -1.299 107.601 108.800 0.167 0.000 2.256 475 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.272 475 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.272 475 G C -0.204 174.625 174.900 -0.119 0.000 1.076 475 G CA 0.141 45.392 45.100 0.251 0.000 0.882 475 G HN 0.781 nan 8.290 nan 0.000 0.497 476 V N 0.295 120.037 119.914 -0.287 0.000 2.876 476 V HA 0.690 4.810 4.120 -0.001 0.000 0.312 476 V C 0.424 176.157 176.094 -0.601 0.000 1.085 476 V CA -1.062 60.948 62.300 -0.484 0.000 0.945 476 V CB 1.965 33.663 31.823 -0.207 0.000 1.017 476 V HN 0.602 nan 8.190 nan 0.000 0.428 477 L N 3.680 124.482 121.223 -0.701 0.000 2.453 477 L HA 0.500 4.840 4.340 -0.001 0.000 0.272 477 L C 0.232 176.966 176.870 -0.227 0.000 1.182 477 L CA 1.257 55.852 54.840 -0.407 0.000 0.858 477 L CB 1.233 43.062 42.059 -0.383 0.000 1.120 477 L HN 0.705 nan 8.230 nan 0.000 0.474 478 S N 4.655 120.273 115.700 -0.138 0.000 2.594 478 S HA 0.633 5.103 4.470 -0.001 0.000 0.296 478 S C -0.756 173.724 174.600 -0.200 0.000 1.124 478 S CA -0.856 57.237 58.200 -0.179 0.000 1.011 478 S CB 0.643 63.770 63.200 -0.123 0.000 1.016 478 S HN 0.616 nan 8.310 nan 0.000 0.485 479 K N 2.658 122.872 120.400 -0.311 0.000 2.295 479 K HA 0.480 4.800 4.320 -0.001 0.000 0.239 479 K C -0.779 175.812 176.600 -0.015 0.000 0.991 479 K CA -0.753 55.430 56.287 -0.173 0.000 0.845 479 K CB 1.615 33.994 32.500 -0.202 0.000 1.197 479 K HN 0.687 nan 8.250 nan 0.000 0.441 480 Q N 1.439 121.276 119.800 0.063 0.000 2.322 480 Q HA 0.274 4.614 4.340 -0.001 0.000 0.265 480 Q C 0.344 176.476 176.000 0.221 0.000 0.985 480 Q CA -0.499 55.368 55.803 0.106 0.000 0.849 480 Q CB 1.623 30.335 28.738 -0.044 0.000 1.274 480 Q HN 0.213 nan 8.270 nan 0.000 0.449 481 L N 2.178 123.570 121.223 0.282 0.000 2.509 481 L HA 0.027 4.367 4.340 -0.001 0.000 0.222 481 L C 1.492 178.446 176.870 0.141 0.000 1.123 481 L CA 1.389 56.358 54.840 0.214 0.000 0.856 481 L CB -0.326 41.811 42.059 0.131 0.000 0.985 481 L HN 0.752 nan 8.230 nan 0.000 0.456 482 H N -1.844 117.204 119.070 -0.037 0.000 2.284 482 H HA 0.044 4.600 4.556 -0.001 0.000 0.314 482 H C 1.989 177.091 175.328 -0.377 0.000 1.058 482 H CA 1.451 57.409 56.048 -0.150 0.000 1.394 482 H CB 0.047 29.768 29.762 -0.068 0.000 1.431 482 H HN 0.322 nan 8.280 nan 0.000 0.537 483 S N 0.169 115.779 115.700 -0.149 0.000 2.561 483 S HA -0.126 4.344 4.470 -0.001 0.000 0.225 483 S C 0.330 174.742 174.600 -0.312 0.000 0.977 483 S CA 0.117 58.149 58.200 -0.279 0.000 0.926 483 S CB -0.279 62.756 63.200 -0.275 0.000 0.769 483 S HN 0.470 nan 8.310 nan 0.000 0.533 484 Y N 0.740 120.843 120.300 -0.329 0.000 4.851 484 Y HA -0.245 4.304 4.550 -0.001 0.000 0.235 484 Y C 0.368 175.975 175.900 -0.488 0.000 0.998 484 Y CA 0.523 58.267 58.100 -0.593 0.000 1.980 484 Y CB -2.775 35.210 38.460 -0.790 0.000 1.561 484 Y HN 0.535 nan 8.280 nan 0.000 0.585 485 D N -1.589 118.575 120.400 -0.395 0.000 2.723 485 D HA -0.233 4.407 4.640 -0.001 0.000 0.236 485 D C -0.222 175.802 176.300 -0.459 0.000 1.138 485 D CA 1.263 54.912 54.000 -0.585 0.000 0.676 485 D CB -1.340 39.369 40.800 -0.152 0.000 1.069 485 D HN 0.534 nan 8.370 nan 0.000 0.430 486 Y N -2.960 117.359 120.300 0.032 0.000 3.589 486 Y HA -0.362 4.188 4.550 -0.000 0.000 0.218 486 Y C 0.602 176.538 175.900 0.060 0.000 1.234 486 Y CA 0.971 59.088 58.100 0.030 0.000 1.576 486 Y CB -2.441 36.031 38.460 0.020 0.000 1.487 486 Y HN 0.390 nan 8.280 nan 0.000 0.616 487 N N -0.558 118.204 118.700 0.104 0.000 2.732 487 N HA 0.822 5.562 4.740 -0.001 0.000 0.259 487 N C 0.055 175.622 175.510 0.095 0.000 1.402 487 N CA -0.617 52.522 53.050 0.148 0.000 0.829 487 N CB 2.541 41.157 38.487 0.215 0.000 1.495 487 N HN 0.471 nan 8.380 nan 0.000 0.511 488 G N 0.239 109.154 108.800 0.191 0.000 2.353 488 G HA2 0.135 4.094 3.960 -0.001 0.000 0.308 488 G HA3 0.135 4.094 3.960 -0.001 0.000 0.308 488 G C -3.401 171.639 174.900 0.234 0.000 1.418 488 G CA -0.914 44.305 45.100 0.198 0.000 0.966 488 G HN 0.457 nan 8.290 nan 0.000 0.638 489 P HA 0.268 nan 4.420 nan 0.000 0.271 489 P C -0.410 177.059 177.300 0.282 0.000 1.216 489 P CA -0.074 63.157 63.100 0.217 0.000 0.776 489 P CB 0.863 32.680 31.700 0.195 0.000 0.881 490 Y N 0.569 120.749 120.300 -0.199 0.000 2.462 490 Y HA 0.339 4.889 4.550 -0.001 0.000 0.261 490 Y C 1.469 177.325 175.900 -0.074 0.000 1.146 490 Y CA -0.688 57.307 58.100 -0.175 0.000 1.283 490 Y CB -0.347 37.819 38.460 -0.489 0.000 1.090 490 Y HN 0.361 nan 8.280 nan 0.000 0.526 491 A N -0.461 122.424 122.820 0.109 0.000 2.325 491 A HA 0.769 5.088 4.320 -0.001 0.000 0.333 491 A C 0.687 178.310 177.584 0.064 0.000 1.155 491 A CA 0.300 52.361 52.037 0.040 0.000 0.814 491 A CB 0.605 19.632 19.000 0.044 0.000 1.206 491 A HN 0.455 nan 8.150 nan 0.000 0.482 492 G N -0.426 108.387 108.800 0.022 0.000 2.318 492 G HA2 0.132 4.092 3.960 -0.001 0.000 0.367 492 G HA3 0.132 4.092 3.960 -0.001 0.000 0.367 492 G C -0.071 174.808 174.900 -0.035 0.000 1.260 492 G CA 0.001 45.127 45.100 0.043 0.000 1.055 492 G HN 0.630 nan 8.290 nan 0.000 0.484 493 F N 0.133 120.152 119.950 0.115 0.000 2.208 493 F HA 0.311 4.838 4.527 -0.001 0.000 0.282 493 F C 2.942 178.813 175.800 0.120 0.000 1.071 493 F CA 1.466 59.526 58.000 0.099 0.000 1.228 493 F CB -0.510 38.542 39.000 0.087 0.000 1.088 493 F HN 0.388 nan 8.300 nan 0.000 0.512 494 R N 0.111 120.814 120.500 0.337 0.000 2.139 494 R HA -0.147 4.192 4.340 -0.001 0.000 0.243 494 R C 2.287 178.730 176.300 0.238 0.000 1.145 494 R CA 1.345 57.596 56.100 0.252 0.000 0.976 494 R CB -1.010 29.416 30.300 0.210 0.000 0.866 494 R HN 0.409 nan 8.270 nan 0.000 0.449 495 G N -0.886 108.042 108.800 0.214 0.000 2.509 495 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.218 495 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.218 495 G C 1.291 176.282 174.900 0.152 0.000 1.124 495 G CA 0.563 45.775 45.100 0.186 0.000 0.776 495 G HN 0.184 nan 8.290 nan 0.000 0.547 496 V N 0.496 120.512 119.914 0.170 0.000 2.358 496 V HA -0.155 3.965 4.120 -0.001 0.000 0.246 496 V C 2.959 179.186 176.094 0.221 0.000 1.047 496 V CA 1.410 63.816 62.300 0.178 0.000 1.035 496 V CB -0.240 31.742 31.823 0.264 0.000 0.658 496 V HN 0.257 nan 8.190 nan 0.000 0.452 497 V N 0.584 120.685 119.914 0.312 0.000 2.515 497 V HA -0.227 3.892 4.120 -0.001 0.000 0.250 497 V C 2.137 178.399 176.094 0.280 0.000 1.058 497 V CA 1.956 64.521 62.300 0.441 0.000 1.064 497 V CB -0.918 31.170 31.823 0.443 0.000 0.675 497 V HN 0.621 nan 8.190 nan 0.000 0.461 498 N N -0.264 118.556 118.700 0.201 0.000 2.080 498 N HA -0.180 4.560 4.740 -0.001 0.000 0.189 498 N C 1.944 177.406 175.510 -0.081 0.000 1.036 498 N CA 1.699 54.846 53.050 0.161 0.000 0.846 498 N CB -0.257 38.374 38.487 0.241 0.000 1.015 498 N HN 0.478 nan 8.380 nan 0.000 0.423 499 F N 2.069 121.702 119.950 -0.528 0.000 2.069 499 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 499 F C 2.387 177.891 175.800 -0.493 0.000 1.113 499 F CA 1.831 59.344 58.000 -0.812 0.000 1.214 499 F CB -0.768 37.810 39.000 -0.704 0.000 0.978 499 F HN -0.052 nan 8.300 nan 0.000 0.474 500 G N -1.242 107.247 108.800 -0.519 0.000 2.446 500 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.217 500 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.217 500 G C 1.346 175.647 174.900 -0.998 0.000 1.168 500 G CA 1.411 45.615 45.100 -1.493 0.000 0.771 500 G HN 0.537 nan 8.290 nan 0.000 0.551 501 H N -0.436 118.397 119.070 -0.396 0.000 2.299 501 H HA 0.042 4.598 4.556 -0.001 0.000 0.302 501 H C 2.679 177.984 175.328 -0.038 0.000 1.078 501 H CA 1.028 57.101 56.048 0.040 0.000 1.323 501 H CB 0.167 30.051 29.762 0.202 0.000 1.381 501 H HN 0.155 nan 8.280 nan 0.000 0.498 502 E N 0.691 120.912 120.200 0.035 0.000 2.065 502 E HA -0.215 4.134 4.350 -0.001 0.000 0.201 502 E C 2.279 178.825 176.600 -0.090 0.000 1.016 502 E CA 1.161 57.559 56.400 -0.003 0.000 0.818 502 E CB -0.391 29.305 29.700 -0.007 0.000 0.749 502 E HN 0.256 nan 8.360 nan 0.000 0.453 503 L N 0.590 121.639 121.223 -0.289 0.000 2.017 503 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 503 L C 2.594 179.388 176.870 -0.127 0.000 1.073 503 L CA 1.765 56.425 54.840 -0.300 0.000 0.745 503 L CB -0.609 41.127 42.059 -0.539 0.000 0.894 503 L HN 0.110 nan 8.230 nan 0.000 0.432 504 V N -2.843 117.024 119.914 -0.078 0.000 2.515 504 V HA -0.125 3.994 4.120 -0.001 0.000 0.250 504 V C 2.138 178.386 176.094 0.256 0.000 1.058 504 V CA 1.838 64.204 62.300 0.111 0.000 1.064 504 V CB -1.199 30.688 31.823 0.107 0.000 0.675 504 V HN 0.455 nan 8.190 nan 0.000 0.461 505 N N 1.809 120.623 118.700 0.190 0.000 2.396 505 N HA 0.030 4.770 4.740 -0.001 0.000 0.180 505 N C 1.790 177.400 175.510 0.165 0.000 1.028 505 N CA 1.458 54.626 53.050 0.196 0.000 0.893 505 N CB -0.473 38.109 38.487 0.160 0.000 0.967 505 N HN 0.642 nan 8.380 nan 0.000 0.440 506 G N 1.071 109.939 108.800 0.112 0.000 2.404 506 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.214 506 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.214 506 G C 1.384 176.378 174.900 0.156 0.000 1.189 506 G CA 0.145 45.319 45.100 0.124 0.000 0.789 506 G HN 0.139 nan 8.290 nan 0.000 0.533 507 I N 0.032 120.604 120.570 0.003 0.000 2.286 507 I HA -0.059 4.111 4.170 -0.001 0.000 0.248 507 I C 1.673 177.628 176.117 -0.270 0.000 1.115 507 I CA 0.865 62.033 61.300 -0.219 0.000 1.392 507 I CB -0.822 36.969 38.000 -0.349 0.000 1.065 507 I HN 0.169 nan 8.210 nan 0.000 0.418 508 Y N 0.739 121.114 120.300 0.124 0.000 2.495 508 Y HA 0.125 4.674 4.550 -0.001 0.000 0.293 508 Y C 1.081 177.072 175.900 0.150 0.000 1.186 508 Y CA -0.330 57.846 58.100 0.127 0.000 1.266 508 Y CB -0.560 37.954 38.460 0.090 0.000 1.101 508 Y HN -0.087 nan 8.280 nan 0.000 0.517 509 T N 2.996 117.712 114.554 0.270 0.000 2.853 509 T HA 0.023 4.373 4.350 -0.001 0.000 0.298 509 T C -1.545 173.218 174.700 0.105 0.000 0.978 509 T CA -0.779 61.409 62.100 0.147 0.000 1.152 509 T CB 1.078 69.983 68.868 0.062 0.000 0.914 509 T HN 0.138 nan 8.240 nan 0.000 0.539 510 P HA 0.133 nan 4.420 nan 0.000 0.227 510 P C 1.204 178.494 177.300 -0.017 0.000 1.161 510 P CA 0.142 63.270 63.100 0.045 0.000 0.788 510 P CB 0.142 31.866 31.700 0.039 0.000 0.822 511 A N -1.557 121.182 122.820 -0.135 0.000 2.172 511 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 511 A C 1.831 179.314 177.584 -0.168 0.000 1.154 511 A CA 0.701 52.632 52.037 -0.177 0.000 0.701 511 A CB -1.694 17.150 19.000 -0.260 0.000 0.789 511 A HN 0.242 nan 8.150 nan 0.000 0.465 512 W N -0.023 121.268 121.300 -0.015 0.000 2.338 512 W HA -0.155 4.504 4.660 -0.000 0.000 0.304 512 W C 1.852 178.352 176.519 -0.032 0.000 1.212 512 W CA 1.253 58.581 57.345 -0.029 0.000 1.264 512 W CB 0.096 29.528 29.460 -0.047 0.000 1.142 512 W HN 0.105 nan 8.180 nan 0.000 0.512 513 K N -0.626 119.891 120.400 0.194 0.000 2.487 513 K HA 0.072 4.392 4.320 -0.001 0.000 0.192 513 K C 1.132 177.760 176.600 0.046 0.000 1.027 513 K CA 0.735 57.084 56.287 0.104 0.000 1.054 513 K CB -0.100 32.455 32.500 0.091 0.000 0.824 513 K HN 0.129 nan 8.250 nan 0.000 0.510 514 M N -0.347 119.267 119.600 0.023 0.000 2.589 514 M HA 0.274 4.754 4.480 -0.001 0.000 0.344 514 M C 0.479 176.756 176.300 -0.038 0.000 1.168 514 M CA 0.002 55.292 55.300 -0.017 0.000 0.956 514 M CB 0.554 33.138 32.600 -0.027 0.000 1.370 514 M HN -0.000 nan 8.290 nan 0.000 0.518 515 I N -0.484 120.075 120.570 -0.018 0.000 2.617 515 I HA -0.058 4.112 4.170 -0.001 0.000 0.256 515 I C 0.437 176.506 176.117 -0.079 0.000 1.167 515 I CA 0.873 62.155 61.300 -0.030 0.000 1.469 515 I CB 0.223 38.240 38.000 0.030 0.000 1.098 515 I HN 0.075 nan 8.210 nan 0.000 0.436 516 T N 4.040 118.536 114.554 -0.097 0.000 2.743 516 T HA 0.247 4.597 4.350 -0.001 0.000 0.293 516 T C -2.152 172.383 174.700 -0.274 0.000 0.945 516 T CA -1.087 60.912 62.100 -0.168 0.000 1.030 516 T CB 0.935 69.729 68.868 -0.124 0.000 0.912 516 T HN 0.061 nan 8.240 nan 0.000 0.483 517 P HA 0.250 nan 4.420 nan 0.000 0.276 517 P C -2.333 174.544 177.300 -0.705 0.000 1.230 517 P CA -1.681 60.922 63.100 -0.827 0.000 0.776 517 P CB 0.922 31.645 31.700 -1.627 0.000 0.888 518 P HA -0.160 nan 4.420 nan 0.000 0.220 518 P C 1.189 178.475 177.300 -0.023 0.000 1.144 518 P CA 1.409 64.444 63.100 -0.109 0.000 0.800 518 P CB -0.318 31.403 31.700 0.034 0.000 0.772 519 W N 2.252 123.556 121.300 0.006 0.000 2.463 519 W HA 0.028 4.688 4.660 -0.000 0.000 0.316 519 W C 0.660 177.182 176.519 0.006 0.000 1.170 519 W CA 0.648 57.996 57.345 0.005 0.000 1.355 519 W CB -1.451 28.011 29.460 0.003 0.000 1.159 519 W HN -0.192 nan 8.180 nan 0.000 0.487 520 K N 2.027 122.234 120.400 -0.322 0.000 2.155 520 K HA 0.635 4.955 4.320 -0.001 0.000 0.240 520 K C -0.109 176.392 176.600 -0.165 0.000 1.193 520 K CA 0.374 56.584 56.287 -0.130 0.000 1.104 520 K CB 0.007 32.455 32.500 -0.085 0.000 1.558 520 K HN 0.295 nan 8.250 nan 0.000 0.313 521 K N 0.807 121.152 120.400 -0.093 0.000 2.078 521 K HA 0.682 5.001 4.320 -0.001 0.000 0.250 521 K C -1.310 175.281 176.600 -0.015 0.000 0.774 521 K CA -0.302 55.947 56.287 -0.065 0.000 0.630 521 K CB 0.299 32.748 32.500 -0.084 0.000 1.548 521 K HN 0.394 nan 8.250 nan 0.000 0.424 522 A N 0.101 122.920 122.820 -0.002 0.000 2.621 522 A HA 0.654 4.974 4.320 -0.001 0.000 0.329 522 A C 0.532 178.134 177.584 0.030 0.000 1.458 522 A CA 0.658 52.705 52.037 0.017 0.000 1.052 522 A CB -1.191 17.816 19.000 0.012 0.000 1.142 522 A HN 2.288 nan 8.150 nan 0.000 0.523 523 S N 0.099 115.831 115.700 0.053 0.000 4.457 523 S HA 0.516 4.986 4.470 -0.001 0.000 0.059 523 S C 0.346 175.028 174.600 0.137 0.000 0.860 523 S CA 0.595 58.846 58.200 0.084 0.000 0.870 523 S CB -0.888 62.367 63.200 0.091 0.000 0.644 523 S HN 1.985 nan 8.310 nan 0.000 0.777 524 S N -0.574 115.201 115.700 0.125 0.000 3.041 524 S HA 0.649 5.118 4.470 -0.001 0.000 0.244 524 S C 0.367 175.027 174.600 0.101 0.000 0.837 524 S CA 1.414 59.709 58.200 0.157 0.000 1.206 524 S CB -0.353 63.018 63.200 0.285 0.000 1.218 524 S HN 1.550 nan 8.310 nan 0.000 0.591 525 E N -0.157 120.084 120.200 0.068 0.000 3.083 525 E HA 0.765 5.114 4.350 -0.001 0.000 0.168 525 E C 0.168 176.789 176.600 0.035 0.000 0.934 525 E CA 0.801 57.229 56.400 0.046 0.000 1.361 525 E CB -0.759 28.965 29.700 0.041 0.000 1.032 525 E HN 2.176 nan 8.360 nan 0.000 0.447 526 S N 0.000 115.723 115.700 0.039 0.000 2.498 526 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 526 S CA 0.000 58.220 58.200 0.033 0.000 1.107 526 S CB 0.000 63.216 63.200 0.027 0.000 0.593 526 S HN 0.000 nan 8.310 nan 0.000 0.517