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 2pw0_1_A DATA FIRST_RESID 6 DATA SEQUENCE FPPQIKVAAT YMRGGTSKGV FFRLQDLPEA AQVPGPARDA LLLRVIGSPD DATA SEQUENCE PYAKQIDGMG GATSSTSKTV ILSHSSKANH DVDYLFGQVS IDKPFVDWSG DATA SEQUENCE NCGNLTAAVG AFAISNGLID AARIPRNGVC TVRIWQANIG KTIIAHVPIT DATA SEQUENCE DGAVQETGDF ELDGVTFPAA EVQIEFMNPA ADXXXXXXCM FPTGNLVDVL DATA SEQUENCE EVPGIGRFNA TMINAGIPTI FINAEDLGYT GTELQDDINS DNAALAKFET DATA SEQUENCE IRAHGALRMG LIKHIDEAAS RQHTPKIAFV APPKSYASSS GKTVAAEDVD DATA SEQUENCE LLVRALSMGK LHHAMMGTAA VAIGTAAAIP GTLVNLAAGG GEKEAVRFGH DATA SEQUENCE PSGTLRVGAQ AVQENGEWTV IKAIMSRSAR VLMEGFVRVP KP 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.802 175.800 0.003 0.000 0.967 6 F CA 0.000 58.002 58.000 0.004 0.000 1.383 6 F CB 0.000 39.003 39.000 0.004 0.000 1.145 7 P HA 0.418 nan 4.420 nan 0.000 0.272 7 P C -2.408 174.940 177.300 0.081 0.000 1.240 7 P CA -0.934 62.208 63.100 0.070 0.000 0.791 7 P CB 0.123 31.844 31.700 0.035 0.000 0.978 8 P HA 0.055 nan 4.420 nan 0.000 0.268 8 P C -0.343 176.983 177.300 0.043 0.000 1.208 8 P CA -0.017 63.108 63.100 0.042 0.000 0.777 8 P CB 0.321 32.035 31.700 0.023 0.000 0.875 9 Q N 0.863 120.687 119.800 0.039 0.000 2.386 9 Q HA 0.119 4.472 4.340 0.023 0.000 0.282 9 Q C 0.534 176.556 176.000 0.036 0.000 1.050 9 Q CA 0.026 55.854 55.803 0.041 0.000 0.918 9 Q CB 0.199 28.961 28.738 0.040 0.000 1.266 9 Q HN 0.451 nan 8.270 nan 0.000 0.423 10 I N -1.598 118.999 120.570 0.045 0.000 2.713 10 I HA 0.363 4.547 4.170 0.023 0.000 0.300 10 I C -0.493 175.667 176.117 0.073 0.000 1.009 10 I CA -0.676 60.653 61.300 0.049 0.000 1.305 10 I CB 0.756 38.788 38.000 0.053 0.000 1.430 10 I HN 0.300 nan 8.210 nan 0.000 0.546 11 K N 3.710 124.159 120.400 0.081 0.000 2.270 11 K HA 0.706 5.040 4.320 0.023 0.000 0.255 11 K C -1.477 175.295 176.600 0.288 0.000 0.936 11 K CA -0.828 55.552 56.287 0.155 0.000 0.809 11 K CB 2.617 35.112 32.500 -0.009 0.000 1.131 11 K HN 0.480 nan 8.250 nan 0.000 0.427 12 V N 2.004 122.156 119.914 0.397 0.000 2.525 12 V HA 0.348 4.481 4.120 0.023 0.000 0.299 12 V C -0.223 176.090 176.094 0.366 0.000 1.034 12 V CA -1.196 61.337 62.300 0.389 0.000 0.863 12 V CB 1.558 33.575 31.823 0.324 0.000 0.999 12 V HN 0.955 nan 8.190 nan 0.000 0.423 13 A N 3.831 126.770 122.820 0.198 0.000 2.546 13 A HA 0.730 5.064 4.320 0.023 0.000 0.243 13 A C 0.460 178.019 177.584 -0.042 0.000 1.063 13 A CA 0.828 52.677 52.037 -0.313 0.000 0.757 13 A CB 0.110 18.921 19.000 -0.314 0.000 0.991 13 A HN 1.832 nan 8.150 nan 0.000 0.503 14 A N 2.006 124.721 122.820 -0.175 0.000 2.601 14 A HA 0.799 5.133 4.320 0.023 0.000 0.291 14 A C -0.437 177.091 177.584 -0.093 0.000 1.075 14 A CA -0.405 51.513 52.037 -0.199 0.000 0.671 14 A CB 1.050 19.801 19.000 -0.415 0.000 1.277 14 A HN 1.028 nan 8.150 nan 0.000 0.417 15 T N 1.023 115.578 114.554 0.001 0.000 2.879 15 T HA 0.504 4.868 4.350 0.023 0.000 0.290 15 T C -1.609 173.180 174.700 0.150 0.000 0.993 15 T CA -0.092 62.067 62.100 0.098 0.000 0.975 15 T CB 0.921 69.919 68.868 0.217 0.000 0.981 15 T HN 0.599 nan 8.240 nan 0.000 0.439 16 Y N 4.597 124.895 120.300 -0.003 0.000 2.367 16 Y HA 0.683 5.246 4.550 0.023 0.000 0.342 16 Y C -0.567 175.341 175.900 0.012 0.000 0.979 16 Y CA -1.271 56.852 58.100 0.039 0.000 1.161 16 Y CB 0.508 38.980 38.460 0.021 0.000 1.155 16 Y HN 0.567 nan 8.280 nan 0.000 0.503 17 M N 6.156 125.618 119.600 -0.230 0.000 2.518 17 M HA 0.450 4.944 4.480 0.023 0.000 0.300 17 M C -0.775 175.360 176.300 -0.276 0.000 1.175 17 M CA -0.995 54.116 55.300 -0.315 0.000 0.890 17 M CB 2.739 35.010 32.600 -0.549 0.000 1.710 17 M HN 0.516 nan 8.290 nan 0.000 0.453 18 R N 0.772 121.143 120.500 -0.216 0.000 2.265 18 R HA 0.577 4.931 4.340 0.023 0.000 0.314 18 R C -0.557 175.712 176.300 -0.052 0.000 1.053 18 R CA -0.116 55.920 56.100 -0.107 0.000 0.931 18 R CB 0.860 31.120 30.300 -0.067 0.000 1.024 18 R HN 0.906 nan 8.270 nan 0.000 0.457 19 G N 2.421 111.236 108.800 0.024 0.000 2.574 19 G HA2 0.495 4.469 3.960 0.023 0.000 0.306 19 G HA3 0.495 4.469 3.960 0.023 0.000 0.306 19 G C 0.260 175.196 174.900 0.060 0.000 1.334 19 G CA -0.010 45.116 45.100 0.044 0.000 0.954 19 G HN 0.965 nan 8.290 nan 0.000 0.500 20 G N 2.241 111.078 108.800 0.062 0.000 2.611 20 G HA2 -0.228 3.745 3.960 0.023 0.000 0.301 20 G HA3 -0.228 3.745 3.960 0.023 0.000 0.301 20 G C 1.272 176.221 174.900 0.082 0.000 1.233 20 G CA 1.441 46.589 45.100 0.080 0.000 0.993 20 G HN 1.907 nan 8.290 nan 0.000 0.553 21 T N -1.954 112.657 114.554 0.096 0.000 3.273 21 T HA 0.653 5.017 4.350 0.023 0.000 0.254 21 T C 0.388 175.200 174.700 0.186 0.000 1.002 21 T CA 0.903 63.090 62.100 0.145 0.000 0.913 21 T CB 0.014 68.969 68.868 0.144 0.000 1.056 21 T HN 0.978 nan 8.240 nan 0.000 0.576 22 S N 0.371 116.143 115.700 0.120 0.000 2.627 22 S HA 0.645 5.128 4.470 0.023 0.000 0.283 22 S C -0.951 173.685 174.600 0.060 0.000 1.127 22 S CA -1.136 57.128 58.200 0.108 0.000 0.863 22 S CB 2.228 65.497 63.200 0.115 0.000 1.121 22 S HN 0.356 nan 8.310 nan 0.000 0.479 23 K N 0.219 120.650 120.400 0.051 0.000 2.375 23 K HA 0.790 5.124 4.320 0.023 0.000 0.249 23 K C -0.399 176.263 176.600 0.102 0.000 0.942 23 K CA -0.947 55.332 56.287 -0.014 0.000 0.806 23 K CB 2.269 34.689 32.500 -0.133 0.000 1.227 23 K HN 0.771 nan 8.250 nan 0.000 0.430 24 G N 0.178 109.071 108.800 0.154 0.000 2.677 24 G HA2 0.443 4.416 3.960 0.023 0.000 0.291 24 G HA3 0.443 4.416 3.960 0.023 0.000 0.291 24 G C -1.523 173.592 174.900 0.358 0.000 1.435 24 G CA -0.591 44.647 45.100 0.229 0.000 0.826 24 G HN 0.272 nan 8.290 nan 0.000 0.491 25 V N 0.740 120.789 119.914 0.225 0.000 2.406 25 V HA 0.485 4.619 4.120 0.023 0.000 0.272 25 V C -0.700 175.282 176.094 -0.186 0.000 1.043 25 V CA -0.250 62.115 62.300 0.108 0.000 0.915 25 V CB 0.481 32.309 31.823 0.009 0.000 0.988 25 V HN 0.487 nan 8.190 nan 0.000 0.466 26 F N 4.732 124.429 119.950 -0.422 0.000 2.436 26 F HA 0.699 5.240 4.527 0.024 0.000 0.340 26 F C -0.228 175.131 175.800 -0.734 0.000 1.113 26 F CA -0.458 57.212 58.000 -0.549 0.000 1.022 26 F CB 1.494 40.062 39.000 -0.720 0.000 1.128 26 F HN 0.322 nan 8.300 nan 0.000 0.466 27 F N 1.595 121.468 119.950 -0.127 0.000 2.551 27 F HA 0.551 5.092 4.527 0.023 0.000 0.316 27 F C 0.050 175.888 175.800 0.063 0.000 1.089 27 F CA -1.201 56.822 58.000 0.037 0.000 0.915 27 F CB 1.544 40.574 39.000 0.050 0.000 1.186 27 F HN 0.232 nan 8.300 nan 0.000 0.456 28 R N 2.080 122.858 120.500 0.464 0.000 2.438 28 R HA 0.188 4.542 4.340 0.023 0.000 0.287 28 R C 1.045 177.494 176.300 0.248 0.000 1.077 28 R CA -0.550 55.767 56.100 0.362 0.000 1.034 28 R CB 0.843 31.328 30.300 0.308 0.000 0.993 28 R HN 0.686 nan 8.270 nan 0.000 0.459 29 L N 4.020 125.349 121.223 0.176 0.000 2.043 29 L HA -0.285 4.069 4.340 0.023 0.000 0.212 29 L C 2.310 179.243 176.870 0.105 0.000 1.075 29 L CA 1.959 56.868 54.840 0.115 0.000 0.752 29 L CB -0.461 41.654 42.059 0.092 0.000 0.891 29 L HN 0.699 nan 8.230 nan 0.000 0.432 30 Q N -2.219 117.655 119.800 0.124 0.000 2.364 30 Q HA -0.172 4.182 4.340 0.023 0.000 0.207 30 Q C 0.921 176.989 176.000 0.114 0.000 0.970 30 Q CA 1.451 57.319 55.803 0.110 0.000 0.888 30 Q CB -0.424 28.386 28.738 0.120 0.000 0.951 30 Q HN 0.487 nan 8.270 nan 0.000 0.469 31 D N 0.845 121.332 120.400 0.145 0.000 2.348 31 D HA 0.141 4.795 4.640 0.023 0.000 0.211 31 D C 0.420 176.808 176.300 0.146 0.000 0.998 31 D CA 0.212 54.310 54.000 0.163 0.000 0.873 31 D CB 0.236 41.161 40.800 0.207 0.000 0.925 31 D HN 0.246 nan 8.370 nan 0.000 0.524 32 L N 1.532 122.810 121.223 0.092 0.000 2.436 32 L HA 0.215 4.569 4.340 0.023 0.000 0.265 32 L C -1.962 174.920 176.870 0.020 0.000 1.168 32 L CA -1.741 53.105 54.840 0.010 0.000 0.815 32 L CB 0.095 42.110 42.059 -0.072 0.000 1.109 32 L HN -0.293 nan 8.230 nan 0.000 0.462 33 P HA 0.003 nan 4.420 nan 0.000 0.266 33 P C 0.657 177.955 177.300 -0.004 0.000 1.193 33 P CA 0.391 63.497 63.100 0.009 0.000 0.770 33 P CB 0.515 32.214 31.700 -0.002 0.000 0.836 34 E N 2.475 122.677 120.200 0.004 0.000 2.070 34 E HA -0.279 4.084 4.350 0.023 0.000 0.197 34 E C 2.085 178.674 176.600 -0.017 0.000 1.004 34 E CA 2.254 58.653 56.400 -0.002 0.000 0.805 34 E CB -1.583 28.119 29.700 0.003 0.000 0.744 34 E HN 0.567 nan 8.360 nan 0.000 0.451 35 A N 0.194 123.002 122.820 -0.021 0.000 2.070 35 A HA 0.365 4.698 4.320 0.023 0.000 0.220 35 A C 2.569 180.125 177.584 -0.048 0.000 1.159 35 A CA 1.929 53.948 52.037 -0.030 0.000 0.656 35 A CB -0.274 18.710 19.000 -0.025 0.000 0.800 35 A HN 1.090 nan 8.150 nan 0.000 0.453 36 A N -1.174 121.613 122.820 -0.055 0.000 2.275 36 A HA 0.165 4.499 4.320 0.023 0.000 0.212 36 A C 1.618 179.148 177.584 -0.091 0.000 1.201 36 A CA 0.331 52.318 52.037 -0.083 0.000 0.843 36 A CB -0.215 18.722 19.000 -0.104 0.000 0.873 36 A HN 0.589 nan 8.150 nan 0.000 0.492 37 Q N -0.032 119.730 119.800 -0.063 0.000 2.444 37 Q HA 0.098 4.452 4.340 0.023 0.000 0.206 37 Q C 0.115 176.075 176.000 -0.068 0.000 0.948 37 Q CA 0.472 56.244 55.803 -0.051 0.000 0.946 37 Q CB 0.079 28.806 28.738 -0.018 0.000 1.027 37 Q HN 0.636 nan 8.270 nan 0.000 0.513 38 V N -3.179 116.681 119.914 -0.091 0.000 2.914 38 V HA 0.578 4.711 4.120 0.023 0.000 0.314 38 V C -2.799 173.190 176.094 -0.176 0.000 1.084 38 V CA -3.281 58.950 62.300 -0.116 0.000 0.963 38 V CB 1.385 33.156 31.823 -0.087 0.000 1.025 38 V HN -0.177 nan 8.190 nan 0.000 0.432 39 P HA 0.516 nan 4.420 nan 0.000 0.265 39 P C 0.351 177.516 177.300 -0.226 0.000 1.187 39 P CA 1.283 64.176 63.100 -0.345 0.000 0.766 39 P CB 0.495 31.957 31.700 -0.395 0.000 0.820 40 G N 2.469 111.143 108.800 -0.209 0.000 2.362 40 G HA2 0.077 4.051 3.960 0.023 0.000 0.288 40 G HA3 0.077 4.051 3.960 0.023 0.000 0.288 40 G C -2.675 172.183 174.900 -0.070 0.000 1.305 40 G CA -0.712 44.318 45.100 -0.117 0.000 0.910 40 G HN 0.142 nan 8.290 nan 0.000 0.518 41 P HA 0.011 nan 4.420 nan 0.000 0.216 41 P C 2.150 179.437 177.300 -0.022 0.000 1.150 41 P CA 2.636 65.725 63.100 -0.018 0.000 0.837 41 P CB 0.044 31.739 31.700 -0.009 0.000 0.786 42 A N 0.019 122.819 122.820 -0.033 0.000 1.902 42 A HA -0.223 4.111 4.320 0.023 0.000 0.217 42 A C 2.440 179.997 177.584 -0.044 0.000 1.181 42 A CA 1.733 53.750 52.037 -0.034 0.000 0.623 42 A CB -1.157 17.821 19.000 -0.038 0.000 0.818 42 A HN 0.055 nan 8.150 nan 0.000 0.443 43 R N -0.345 120.120 120.500 -0.060 0.000 2.073 43 R HA -0.167 4.187 4.340 0.023 0.000 0.234 43 R C 1.466 177.758 176.300 -0.014 0.000 1.134 43 R CA 1.906 57.966 56.100 -0.067 0.000 0.952 43 R CB -0.438 29.796 30.300 -0.110 0.000 0.850 43 R HN 0.413 nan 8.270 nan 0.000 0.433 44 D N 0.570 120.984 120.400 0.023 0.000 2.123 44 D HA -0.156 4.498 4.640 0.023 0.000 0.196 44 D C 1.772 178.069 176.300 -0.006 0.000 0.992 44 D CA 1.665 55.689 54.000 0.040 0.000 0.833 44 D CB -0.361 40.459 40.800 0.033 0.000 0.954 44 D HN 0.428 nan 8.370 nan 0.000 0.455 45 A N 0.616 123.430 122.820 -0.010 0.000 1.902 45 A HA -0.140 4.194 4.320 0.023 0.000 0.217 45 A C 2.142 179.718 177.584 -0.013 0.000 1.181 45 A CA 1.117 53.149 52.037 -0.008 0.000 0.623 45 A CB -0.708 18.290 19.000 -0.004 0.000 0.818 45 A HN 0.256 nan 8.150 nan 0.000 0.443 46 L N -0.093 121.112 121.223 -0.029 0.000 2.017 46 L HA -0.112 4.242 4.340 0.023 0.000 0.208 46 L C 2.270 179.117 176.870 -0.038 0.000 1.073 46 L CA 1.823 56.639 54.840 -0.041 0.000 0.745 46 L CB -0.563 41.442 42.059 -0.090 0.000 0.894 46 L HN 0.402 nan 8.230 nan 0.000 0.432 47 L N -1.320 119.869 121.223 -0.056 0.000 2.093 47 L HA -0.213 4.140 4.340 0.023 0.000 0.208 47 L C 2.570 179.429 176.870 -0.017 0.000 1.085 47 L CA 1.122 55.940 54.840 -0.036 0.000 0.755 47 L CB -0.652 41.377 42.059 -0.050 0.000 0.904 47 L HN 0.303 nan 8.230 nan 0.000 0.435 48 L N -0.408 120.798 121.223 -0.030 0.000 2.012 48 L HA -0.238 4.116 4.340 0.023 0.000 0.210 48 L C 2.864 179.736 176.870 0.004 0.000 1.073 48 L CA 1.161 55.988 54.840 -0.021 0.000 0.748 48 L CB -0.399 41.650 42.059 -0.016 0.000 0.891 48 L HN 0.192 nan 8.230 nan 0.000 0.431 49 R N -0.290 120.217 120.500 0.013 0.000 2.090 49 R HA -0.080 4.274 4.340 0.023 0.000 0.228 49 R C 2.062 178.385 176.300 0.039 0.000 1.110 49 R CA 1.176 57.292 56.100 0.026 0.000 0.973 49 R CB -0.739 29.578 30.300 0.029 0.000 0.869 49 R HN 0.106 nan 8.270 nan 0.000 0.440 50 V N 0.687 120.634 119.914 0.055 0.000 2.287 50 V HA -0.247 3.886 4.120 0.023 0.000 0.248 50 V C 2.122 178.250 176.094 0.058 0.000 1.053 50 V CA 1.609 63.962 62.300 0.090 0.000 1.027 50 V CB -0.433 31.501 31.823 0.185 0.000 0.646 50 V HN 0.259 nan 8.190 nan 0.000 0.447 51 I N -0.090 120.507 120.570 0.045 0.000 2.617 51 I HA 0.079 4.263 4.170 0.023 0.000 0.256 51 I C 1.813 177.940 176.117 0.017 0.000 1.167 51 I CA 1.593 62.909 61.300 0.026 0.000 1.469 51 I CB -0.994 37.012 38.000 0.011 0.000 1.098 51 I HN 0.575 nan 8.210 nan 0.000 0.436 52 G N 0.685 109.497 108.800 0.020 0.000 2.145 52 G HA2 -0.183 3.791 3.960 0.023 0.000 0.176 52 G HA3 -0.183 3.791 3.960 0.023 0.000 0.176 52 G C 0.220 175.137 174.900 0.028 0.000 1.013 52 G CA 0.193 45.308 45.100 0.025 0.000 0.689 52 G HN 0.333 nan 8.290 nan 0.000 0.506 53 S N 1.018 116.729 115.700 0.018 0.000 2.664 53 S HA 0.822 5.305 4.470 0.023 0.000 0.304 53 S C -2.336 172.273 174.600 0.015 0.000 1.099 53 S CA -1.105 57.103 58.200 0.014 0.000 1.003 53 S CB 2.588 65.788 63.200 -0.000 0.000 1.092 53 S HN 0.282 nan 8.310 nan 0.000 0.525 54 P HA 0.300 nan 4.420 nan 0.000 0.275 54 P C -1.321 175.985 177.300 0.011 0.000 1.228 54 P CA -0.160 62.946 63.100 0.011 0.000 0.786 54 P CB 0.458 32.163 31.700 0.007 0.000 0.927 55 D N 2.728 123.134 120.400 0.010 0.000 2.469 55 D HA 0.292 4.946 4.640 0.023 0.000 0.251 55 D C -1.891 174.390 176.300 -0.032 0.000 1.173 55 D CA -2.430 51.585 54.000 0.024 0.000 0.882 55 D CB 1.060 41.906 40.800 0.076 0.000 1.129 55 D HN -0.004 nan 8.370 nan 0.000 0.549 56 P HA -0.073 nan 4.420 nan 0.000 0.222 56 P C 0.589 177.730 177.300 -0.265 0.000 1.147 56 P CA 0.943 63.892 63.100 -0.252 0.000 0.790 56 P CB 0.032 31.489 31.700 -0.405 0.000 0.780 57 Y N -0.822 119.479 120.300 0.002 0.000 2.519 57 Y HA 0.306 4.870 4.550 0.024 0.000 0.287 57 Y C 1.594 177.495 175.900 0.001 0.000 1.128 57 Y CA 0.365 58.465 58.100 0.001 0.000 1.282 57 Y CB -0.549 37.911 38.460 0.000 0.000 1.027 57 Y HN -0.159 nan 8.280 nan 0.000 0.551 58 A N 0.287 123.178 122.820 0.119 0.000 2.822 58 A HA -0.263 4.070 4.320 0.023 0.000 0.287 58 A C 1.209 178.838 177.584 0.075 0.000 1.479 58 A CA 1.168 53.248 52.037 0.072 0.000 0.779 58 A CB -1.672 17.355 19.000 0.045 0.000 1.022 58 A HN 0.370 nan 8.150 nan 0.000 0.532 59 K N -1.054 119.403 120.400 0.095 0.000 2.464 59 K HA 0.185 4.519 4.320 0.023 0.000 0.206 59 K C 0.815 177.440 176.600 0.041 0.000 1.186 59 K CA 0.639 56.961 56.287 0.058 0.000 0.990 59 K CB 0.229 32.756 32.500 0.045 0.000 1.003 59 K HN 0.780 nan 8.250 nan 0.000 0.562 60 Q N 0.687 120.519 119.800 0.054 0.000 2.434 60 Q HA -0.192 4.162 4.340 0.023 0.000 0.299 60 Q C 0.660 176.671 176.000 0.019 0.000 1.286 60 Q CA 0.278 56.103 55.803 0.037 0.000 0.872 60 Q CB -1.866 26.889 28.738 0.028 0.000 1.193 60 Q HN 0.318 nan 8.270 nan 0.000 0.466 61 I N -0.435 120.144 120.570 0.014 0.000 2.830 61 I HA -0.128 4.056 4.170 0.023 0.000 0.263 61 I C 1.360 177.471 176.117 -0.011 0.000 1.230 61 I CA 0.729 62.022 61.300 -0.011 0.000 1.480 61 I CB 0.123 38.100 38.000 -0.038 0.000 1.095 61 I HN 0.140 nan 8.210 nan 0.000 0.455 62 D N 0.861 121.265 120.400 0.007 0.000 2.615 62 D HA 0.303 4.957 4.640 0.023 0.000 0.236 62 D C 0.216 176.522 176.300 0.011 0.000 1.233 62 D CA 0.160 54.166 54.000 0.009 0.000 0.829 62 D CB 0.141 40.956 40.800 0.025 0.000 1.024 62 D HN 0.275 nan 8.370 nan 0.000 0.490 63 G N -0.605 108.195 108.800 0.000 0.000 2.554 63 G HA2 0.154 4.128 3.960 0.023 0.000 0.306 63 G HA3 0.154 4.128 3.960 0.023 0.000 0.306 63 G C 0.394 175.273 174.900 -0.035 0.000 1.320 63 G CA -0.418 44.678 45.100 -0.005 0.000 0.800 63 G HN -0.061 nan 8.290 nan 0.000 0.481 64 M N 0.706 120.276 119.600 -0.050 0.000 2.558 64 M HA 0.167 4.660 4.480 0.023 0.000 0.255 64 M C 1.623 177.882 176.300 -0.068 0.000 1.113 64 M CA 0.311 55.531 55.300 -0.134 0.000 1.097 64 M CB -0.916 31.581 32.600 -0.171 0.000 1.426 64 M HN 0.587 nan 8.290 nan 0.000 0.488 65 G N -0.513 108.287 108.800 -0.000 0.000 2.664 65 G HA2 0.328 4.301 3.960 0.023 0.000 0.242 65 G HA3 0.328 4.301 3.960 0.023 0.000 0.242 65 G C 0.756 175.680 174.900 0.040 0.000 1.225 65 G CA 0.001 45.125 45.100 0.039 0.000 0.849 65 G HN 0.474 nan 8.290 nan 0.000 0.581 66 G N -1.436 107.398 108.800 0.056 0.000 3.735 66 G HA2 0.531 4.505 3.960 0.023 0.000 0.283 66 G HA3 0.531 4.505 3.960 0.023 0.000 0.283 66 G C 0.863 175.776 174.900 0.022 0.000 1.007 66 G CA 0.941 46.066 45.100 0.042 0.000 0.821 66 G HN 1.986 nan 8.290 nan 0.000 0.505 67 A N -0.485 122.349 122.820 0.023 0.000 2.905 67 A HA -0.068 4.266 4.320 0.023 0.000 0.260 67 A C 0.867 178.455 177.584 0.007 0.000 1.398 67 A CA 1.599 53.646 52.037 0.017 0.000 0.840 67 A CB -2.414 16.598 19.000 0.020 0.000 1.059 67 A HN 1.867 nan 8.150 nan 0.000 0.647 68 T N -4.063 110.494 114.554 0.004 0.000 2.883 68 T HA 0.691 5.054 4.350 0.023 0.000 0.296 68 T C 1.083 175.793 174.700 0.017 0.000 1.117 68 T CA 0.493 62.590 62.100 -0.006 0.000 1.006 68 T CB 1.398 70.236 68.868 -0.050 0.000 1.191 68 T HN 1.486 nan 8.240 nan 0.000 0.508 69 S N 0.485 116.205 115.700 0.033 0.000 2.469 69 S HA -0.056 4.428 4.470 0.023 0.000 0.238 69 S C 1.648 176.314 174.600 0.111 0.000 0.998 69 S CA 0.925 59.169 58.200 0.072 0.000 0.957 69 S CB -0.763 62.502 63.200 0.108 0.000 0.764 69 S HN 0.640 nan 8.310 nan 0.000 0.514 70 S N 1.189 116.940 115.700 0.085 0.000 2.593 70 S HA 0.112 4.595 4.470 0.023 0.000 0.217 70 S C 1.430 176.080 174.600 0.083 0.000 0.966 70 S CA 0.727 58.993 58.200 0.111 0.000 0.914 70 S CB 0.100 63.335 63.200 0.058 0.000 0.776 70 S HN 0.927 nan 8.310 nan 0.000 0.523 71 T N -2.989 111.609 114.554 0.073 0.000 3.130 71 T HA 0.234 4.598 4.350 0.023 0.000 0.288 71 T C 0.495 175.258 174.700 0.105 0.000 0.936 71 T CA -0.260 61.900 62.100 0.099 0.000 0.897 71 T CB 0.232 69.148 68.868 0.081 0.000 1.178 71 T HN 0.058 nan 8.240 nan 0.000 0.543 72 S N 1.554 117.297 115.700 0.072 0.000 3.315 72 S HA 0.520 5.004 4.470 0.023 0.000 0.195 72 S C -0.774 173.830 174.600 0.008 0.000 1.394 72 S CA -0.600 57.621 58.200 0.035 0.000 0.983 72 S CB -0.605 62.597 63.200 0.005 0.000 1.370 72 S HN 0.434 nan 8.310 nan 0.000 0.491 73 K N 1.514 121.941 120.400 0.045 0.000 2.525 73 K HA 0.491 4.824 4.320 0.023 0.000 0.254 73 K C -0.975 175.628 176.600 0.005 0.000 0.934 73 K CA -0.795 55.524 56.287 0.054 0.000 0.802 73 K CB 2.140 34.797 32.500 0.262 0.000 1.295 73 K HN 0.437 nan 8.250 nan 0.000 0.433 74 T N -1.881 112.581 114.554 -0.152 0.000 2.906 74 T HA 0.717 5.081 4.350 0.023 0.000 0.295 74 T C -0.795 173.830 174.700 -0.125 0.000 1.061 74 T CA -0.790 61.254 62.100 -0.093 0.000 1.000 74 T CB 1.540 70.394 68.868 -0.023 0.000 1.103 74 T HN 0.184 nan 8.240 nan 0.000 0.486 75 V N 2.296 122.138 119.914 -0.120 0.000 2.686 75 V HA 0.551 4.685 4.120 0.023 0.000 0.306 75 V C -0.792 175.339 176.094 0.060 0.000 1.065 75 V CA -0.864 61.374 62.300 -0.103 0.000 0.894 75 V CB 1.822 33.216 31.823 -0.715 0.000 1.004 75 V HN 0.933 nan 8.190 nan 0.000 0.424 76 I N 5.490 126.170 120.570 0.184 0.000 2.418 76 I HA 0.512 4.696 4.170 0.023 0.000 0.287 76 I C -0.792 175.426 176.117 0.168 0.000 1.008 76 I CA -0.356 61.052 61.300 0.180 0.000 1.104 76 I CB 1.645 39.738 38.000 0.155 0.000 1.264 76 I HN 0.322 nan 8.210 nan 0.000 0.438 77 L N 5.775 127.074 121.223 0.127 0.000 2.334 77 L HA 0.718 5.072 4.340 0.023 0.000 0.273 77 L C -0.121 176.843 176.870 0.156 0.000 1.013 77 L CA -0.432 54.502 54.840 0.158 0.000 0.816 77 L CB 2.082 44.232 42.059 0.152 0.000 1.278 77 L HN 0.679 nan 8.230 nan 0.000 0.431 78 S N -0.981 114.800 115.700 0.135 0.000 2.579 78 S HA 0.473 4.957 4.470 0.023 0.000 0.272 78 S C -0.806 173.838 174.600 0.074 0.000 1.141 78 S CA -1.056 57.201 58.200 0.095 0.000 0.843 78 S CB 1.418 64.692 63.200 0.122 0.000 1.122 78 S HN 0.508 nan 8.310 nan 0.000 0.468 79 H N 1.174 120.314 119.070 0.116 0.000 3.001 79 H HA 0.202 4.772 4.556 0.023 0.000 0.334 79 H C 0.600 175.984 175.328 0.094 0.000 1.034 79 H CA 0.726 56.833 56.048 0.097 0.000 1.420 79 H CB 0.759 30.562 29.762 0.069 0.000 1.405 79 H HN 0.677 nan 8.280 nan 0.000 0.593 80 S N 1.041 116.870 115.700 0.215 0.000 2.562 80 S HA 0.097 4.581 4.470 0.023 0.000 0.275 80 S C 0.954 175.604 174.600 0.084 0.000 1.281 80 S CA -0.407 57.881 58.200 0.146 0.000 1.045 80 S CB 0.511 63.809 63.200 0.164 0.000 0.962 80 S HN 0.710 nan 8.310 nan 0.000 0.503 81 S N 3.324 119.032 115.700 0.014 0.000 2.568 81 S HA 0.331 4.815 4.470 0.023 0.000 0.232 81 S C 0.020 174.556 174.600 -0.106 0.000 0.975 81 S CA -0.524 57.659 58.200 -0.029 0.000 0.949 81 S CB -0.019 63.165 63.200 -0.027 0.000 0.829 81 S HN 0.526 nan 8.310 nan 0.000 0.479 82 K N 2.506 122.801 120.400 -0.176 0.000 2.205 82 K HA 0.564 4.897 4.320 0.023 0.000 0.279 82 K C 0.173 176.742 176.600 -0.052 0.000 1.027 82 K CA -0.116 55.993 56.287 -0.297 0.000 0.932 82 K CB 1.433 33.453 32.500 -0.799 0.000 1.032 82 K HN 0.359 nan 8.250 nan 0.000 0.466 83 A N 3.441 126.235 122.820 -0.042 0.000 2.540 83 A HA 0.003 4.336 4.320 0.023 0.000 0.239 83 A C 0.448 178.102 177.584 0.117 0.000 1.061 83 A CA 0.076 52.128 52.037 0.024 0.000 0.758 83 A CB -0.235 18.759 19.000 -0.009 0.000 0.991 83 A HN 0.908 nan 8.150 nan 0.000 0.502 84 N N 0.135 118.856 118.700 0.035 0.000 2.741 84 N HA -0.170 4.584 4.740 0.023 0.000 0.250 84 N C -0.608 174.757 175.510 -0.241 0.000 1.115 84 N CA 1.831 54.838 53.050 -0.070 0.000 0.724 84 N CB -1.866 36.556 38.487 -0.107 0.000 1.090 84 N HN 0.899 nan 8.380 nan 0.000 0.558 85 H N -0.929 118.150 119.070 0.015 0.000 2.797 85 H HA 0.405 4.975 4.556 0.023 0.000 0.372 85 H C 0.699 176.066 175.328 0.065 0.000 1.168 85 H CA -0.687 55.397 56.048 0.060 0.000 1.163 85 H CB 1.380 31.198 29.762 0.094 0.000 1.778 85 H HN -0.183 nan 8.280 nan 0.000 0.551 86 D N 0.367 120.886 120.400 0.199 0.000 2.463 86 D HA 0.081 4.735 4.640 0.023 0.000 0.237 86 D C -0.254 176.147 176.300 0.168 0.000 1.013 86 D CA 0.686 54.774 54.000 0.146 0.000 0.910 86 D CB 1.378 42.233 40.800 0.092 0.000 1.080 86 D HN 0.103 nan 8.370 nan 0.000 0.498 87 V N 1.148 121.182 119.914 0.199 0.000 2.932 87 V HA 0.276 4.409 4.120 0.023 0.000 0.307 87 V C -1.889 174.358 176.094 0.256 0.000 1.147 87 V CA -0.745 61.666 62.300 0.186 0.000 0.951 87 V CB 2.672 34.577 31.823 0.137 0.000 1.031 87 V HN -0.219 nan 8.190 nan 0.000 0.426 88 D N 4.227 124.776 120.400 0.249 0.000 2.177 88 D HA 0.402 5.056 4.640 0.023 0.000 0.247 88 D C -1.345 175.134 176.300 0.298 0.000 1.063 88 D CA 0.353 54.535 54.000 0.303 0.000 0.867 88 D CB 1.478 42.438 40.800 0.266 0.000 1.168 88 D HN 0.528 nan 8.370 nan 0.000 0.445 89 Y N 3.241 123.609 120.300 0.113 0.000 2.326 89 Y HA 0.499 5.064 4.550 0.024 0.000 0.329 89 Y C -2.006 173.944 175.900 0.083 0.000 0.973 89 Y CA -1.360 56.790 58.100 0.084 0.000 1.162 89 Y CB 0.541 39.038 38.460 0.062 0.000 1.147 89 Y HN 0.184 nan 8.280 nan 0.000 0.456 90 L N 8.228 129.592 121.223 0.235 0.000 2.333 90 L HA 0.515 4.868 4.340 0.023 0.000 0.280 90 L C -1.681 175.348 176.870 0.265 0.000 1.004 90 L CA -0.730 54.185 54.840 0.126 0.000 0.820 90 L CB 1.068 43.206 42.059 0.131 0.000 1.247 90 L HN 0.568 nan 8.230 nan 0.000 0.416 91 F N 3.659 123.596 119.950 -0.023 0.000 2.458 91 F HA 0.787 5.328 4.527 0.022 0.000 0.336 91 F C 0.297 175.981 175.800 -0.193 0.000 1.114 91 F CA -0.878 57.090 58.000 -0.054 0.000 0.987 91 F CB 1.728 40.622 39.000 -0.177 0.000 1.130 91 F HN 0.483 nan 8.300 nan 0.000 0.458 92 G N 4.943 112.803 108.800 -1.567 0.000 2.533 92 G HA2 0.383 4.356 3.960 0.023 0.000 0.310 92 G HA3 0.383 4.356 3.960 0.023 0.000 0.310 92 G C -1.567 172.273 174.900 -1.766 0.000 1.266 92 G CA -0.606 43.273 45.100 -2.035 0.000 0.967 92 G HN 0.612 nan 8.290 nan 0.000 0.493 93 Q N 2.172 121.105 119.800 -1.444 0.000 2.337 93 Q HA 0.386 4.740 4.340 0.023 0.000 0.255 93 Q C -0.224 175.428 176.000 -0.580 0.000 0.997 93 Q CA -0.235 55.084 55.803 -0.807 0.000 0.925 93 Q CB 1.157 29.526 28.738 -0.615 0.000 1.212 93 Q HN 0.289 nan 8.270 nan 0.000 0.436 94 V N 3.957 123.630 119.914 -0.402 0.000 2.432 94 V HA 0.205 4.339 4.120 0.023 0.000 0.271 94 V C 0.365 176.375 176.094 -0.140 0.000 1.046 94 V CA -0.483 61.650 62.300 -0.278 0.000 0.945 94 V CB 1.124 32.826 31.823 -0.203 0.000 0.992 94 V HN 0.849 nan 8.190 nan 0.000 0.471 95 S N 4.141 119.795 115.700 -0.076 0.000 2.560 95 S HA 0.218 4.702 4.470 0.023 0.000 0.284 95 S C 1.117 175.712 174.600 -0.009 0.000 1.327 95 S CA -0.308 57.890 58.200 -0.004 0.000 1.055 95 S CB 0.287 63.536 63.200 0.082 0.000 0.868 95 S HN 0.505 nan 8.310 nan 0.000 0.506 96 I N 2.578 123.146 120.570 -0.003 0.000 2.333 96 I HA -0.047 4.136 4.170 0.023 0.000 0.246 96 I C 1.933 178.054 176.117 0.006 0.000 1.106 96 I CA 1.070 62.372 61.300 0.004 0.000 1.411 96 I CB -0.171 37.834 38.000 0.008 0.000 1.082 96 I HN 0.758 nan 8.210 nan 0.000 0.420 97 D N 0.198 120.600 120.400 0.003 0.000 2.392 97 D HA 0.042 4.696 4.640 0.023 0.000 0.206 97 D C 0.588 176.886 176.300 -0.002 0.000 1.046 97 D CA 0.214 54.211 54.000 -0.005 0.000 0.865 97 D CB 0.284 41.076 40.800 -0.013 0.000 0.969 97 D HN 0.201 nan 8.370 nan 0.000 0.509 98 K N 0.907 121.316 120.400 0.015 0.000 2.267 98 K HA 0.398 4.732 4.320 0.023 0.000 0.246 98 K C -2.603 174.039 176.600 0.070 0.000 0.954 98 K CA -2.083 54.224 56.287 0.033 0.000 0.824 98 K CB 2.417 34.929 32.500 0.021 0.000 1.167 98 K HN -0.187 nan 8.250 nan 0.000 0.431 99 P HA 0.084 nan 4.420 nan 0.000 0.230 99 P C -1.303 176.089 177.300 0.154 0.000 1.791 99 P CA 0.159 63.307 63.100 0.080 0.000 1.020 99 P CB -0.421 31.314 31.700 0.058 0.000 1.977 100 F N 1.882 121.804 119.950 -0.047 0.000 2.588 100 F HA 0.387 4.929 4.527 0.025 0.000 0.314 100 F C -1.416 174.310 175.800 -0.124 0.000 1.134 100 F CA -0.980 56.985 58.000 -0.059 0.000 0.961 100 F CB 1.912 40.879 39.000 -0.056 0.000 1.239 100 F HN -0.248 nan 8.300 nan 0.000 0.448 101 V N 4.863 124.298 119.914 -0.799 0.000 2.448 101 V HA 0.316 4.450 4.120 0.023 0.000 0.295 101 V C -0.865 174.453 176.094 -1.293 0.000 1.025 101 V CA -0.762 61.022 62.300 -0.859 0.000 0.859 101 V CB 1.561 32.984 31.823 -0.666 0.000 0.988 101 V HN 0.646 nan 8.190 nan 0.000 0.431 102 D N 3.469 123.288 120.400 -0.968 0.000 2.317 102 D HA 0.257 4.911 4.640 0.023 0.000 0.234 102 D C -0.476 175.434 176.300 -0.651 0.000 1.112 102 D CA -0.302 53.367 54.000 -0.552 0.000 0.840 102 D CB 1.360 42.098 40.800 -0.103 0.000 1.078 102 D HN 0.598 nan 8.370 nan 0.000 0.486 103 W N 1.987 123.185 121.300 -0.170 0.000 3.102 103 W HA 0.082 4.755 4.660 0.021 0.000 0.401 103 W C 1.924 178.431 176.519 -0.021 0.000 1.070 103 W CA -0.340 56.925 57.345 -0.135 0.000 1.921 103 W CB 0.287 29.650 29.460 -0.161 0.000 1.118 103 W HN 0.393 nan 8.180 nan 0.000 0.647 104 S N -0.897 114.933 115.700 0.216 0.000 2.558 104 S HA 0.370 4.854 4.470 0.023 0.000 0.217 104 S C 0.854 175.524 174.600 0.118 0.000 0.975 104 S CA 0.299 58.602 58.200 0.171 0.000 0.912 104 S CB 0.188 63.487 63.200 0.165 0.000 0.776 104 S HN 0.025 nan 8.310 nan 0.000 0.526 105 G N 0.731 109.645 108.800 0.190 0.000 2.680 105 G HA2 0.536 4.510 3.960 0.023 0.000 0.290 105 G HA3 0.536 4.510 3.960 0.023 0.000 0.290 105 G C -1.494 173.513 174.900 0.179 0.000 1.355 105 G CA -0.922 44.240 45.100 0.104 0.000 0.903 105 G HN 0.191 nan 8.290 nan 0.000 0.474 106 N N -1.315 117.402 118.700 0.028 0.000 2.493 106 N HA 0.330 5.083 4.740 0.023 0.000 0.275 106 N C -0.679 174.746 175.510 -0.140 0.000 1.186 106 N CA -0.426 52.587 53.050 -0.061 0.000 0.978 106 N CB 1.532 39.983 38.487 -0.061 0.000 1.184 106 N HN 0.486 nan 8.380 nan 0.000 0.487 107 C N 2.798 121.836 119.300 -0.435 0.000 2.251 107 C HA 0.634 5.108 4.460 0.023 0.000 0.323 107 C C 1.681 176.608 174.990 -0.105 0.000 1.241 107 C CA -0.406 58.284 59.018 -0.546 0.000 1.601 107 C CB -0.991 25.997 27.740 -1.253 0.000 2.251 107 C HN 0.823 nan 8.230 nan 0.000 0.488 108 G N 4.269 113.061 108.800 -0.014 0.000 2.598 108 G HA2 -0.103 3.871 3.960 0.023 0.000 0.215 108 G HA3 -0.103 3.871 3.960 0.023 0.000 0.215 108 G C 1.366 176.357 174.900 0.151 0.000 1.131 108 G CA 0.320 45.530 45.100 0.184 0.000 0.785 108 G HN 0.778 nan 8.290 nan 0.000 0.539 109 N N 0.325 119.045 118.700 0.033 0.000 2.258 109 N HA 0.077 4.831 4.740 0.023 0.000 0.183 109 N C 2.212 177.753 175.510 0.051 0.000 1.029 109 N CA 0.318 53.397 53.050 0.049 0.000 0.857 109 N CB -0.098 38.411 38.487 0.037 0.000 1.008 109 N HN 0.222 nan 8.380 nan 0.000 0.433 110 L N 1.099 122.329 121.223 0.012 0.000 2.353 110 L HA -0.077 4.277 4.340 0.023 0.000 0.220 110 L C 2.035 178.920 176.870 0.026 0.000 1.133 110 L CA 0.681 55.569 54.840 0.080 0.000 0.798 110 L CB -0.741 41.354 42.059 0.060 0.000 0.922 110 L HN 0.116 nan 8.230 nan 0.000 0.445 111 T N 0.437 114.997 114.554 0.010 0.000 2.721 111 T HA -0.280 4.084 4.350 0.023 0.000 0.268 111 T C 2.033 176.679 174.700 -0.090 0.000 1.038 111 T CA 1.589 63.648 62.100 -0.068 0.000 1.145 111 T CB -0.169 68.740 68.868 0.069 0.000 0.858 111 T HN 0.536 nan 8.240 nan 0.000 0.459 112 A N 0.831 123.642 122.820 -0.016 0.000 1.972 112 A HA 0.173 4.506 4.320 0.023 0.000 0.219 112 A C 2.469 180.025 177.584 -0.048 0.000 1.169 112 A CA 1.785 53.809 52.037 -0.021 0.000 0.635 112 A CB -0.687 18.327 19.000 0.023 0.000 0.810 112 A HN 0.541 nan 8.150 nan 0.000 0.446 113 A N -1.093 121.703 122.820 -0.041 0.000 2.095 113 A HA 0.304 4.638 4.320 0.023 0.000 0.212 113 A C 2.033 179.556 177.584 -0.102 0.000 1.162 113 A CA 0.905 52.869 52.037 -0.121 0.000 0.753 113 A CB -0.409 18.450 19.000 -0.235 0.000 0.840 113 A HN 0.259 nan 8.150 nan 0.000 0.468 114 V N 0.279 120.163 119.914 -0.051 0.000 2.287 114 V HA -0.234 3.900 4.120 0.023 0.000 0.248 114 V C 2.846 178.929 176.094 -0.018 0.000 1.053 114 V CA 2.162 64.418 62.300 -0.075 0.000 1.027 114 V CB -1.384 30.180 31.823 -0.431 0.000 0.646 114 V HN 0.568 nan 8.190 nan 0.000 0.447 115 G N -0.477 108.286 108.800 -0.061 0.000 2.476 115 G HA2 -0.265 3.709 3.960 0.023 0.000 0.218 115 G HA3 -0.265 3.709 3.960 0.023 0.000 0.218 115 G C 1.772 176.659 174.900 -0.022 0.000 1.164 115 G CA 1.249 46.324 45.100 -0.040 0.000 0.768 115 G HN 0.635 nan 8.290 nan 0.000 0.560 116 A N 0.245 123.041 122.820 -0.040 0.000 1.873 116 A HA 0.087 4.420 4.320 0.023 0.000 0.215 116 A C 2.216 179.772 177.584 -0.046 0.000 1.186 116 A CA 1.590 53.594 52.037 -0.056 0.000 0.616 116 A CB -0.589 18.361 19.000 -0.083 0.000 0.823 116 A HN 0.428 nan 8.150 nan 0.000 0.442 117 F N 0.981 120.826 119.950 -0.174 0.000 2.126 117 F HA -0.110 4.432 4.527 0.024 0.000 0.299 117 F C 2.517 178.269 175.800 -0.080 0.000 1.096 117 F CA 1.385 59.291 58.000 -0.156 0.000 1.255 117 F CB -0.275 38.625 39.000 -0.167 0.000 0.997 117 F HN 0.260 nan 8.300 nan 0.000 0.479 118 A N 0.808 123.740 122.820 0.186 0.000 1.883 118 A HA -0.181 4.153 4.320 0.023 0.000 0.217 118 A C 2.229 179.787 177.584 -0.044 0.000 1.186 118 A CA 2.095 54.187 52.037 0.092 0.000 0.624 118 A CB -1.257 17.800 19.000 0.095 0.000 0.822 118 A HN 0.513 nan 8.150 nan 0.000 0.444 119 I N -0.163 120.377 120.570 -0.051 0.000 2.179 119 I HA -0.223 3.961 4.170 0.023 0.000 0.242 119 I C 2.448 178.496 176.117 -0.114 0.000 1.088 119 I CA 1.605 62.865 61.300 -0.066 0.000 1.357 119 I CB -0.253 37.716 38.000 -0.053 0.000 1.051 119 I HN 0.200 nan 8.210 nan 0.000 0.409 120 S N 0.332 115.925 115.700 -0.178 0.000 2.481 120 S HA -0.004 4.480 4.470 0.023 0.000 0.231 120 S C 1.155 175.585 174.600 -0.283 0.000 0.996 120 S CA 0.754 58.821 58.200 -0.221 0.000 0.942 120 S CB -0.184 62.865 63.200 -0.252 0.000 0.768 120 S HN 0.436 nan 8.310 nan 0.000 0.520 121 N N 0.167 118.660 118.700 -0.344 0.000 2.365 121 N HA 0.206 4.960 4.740 0.023 0.000 0.257 121 N C 0.634 176.037 175.510 -0.178 0.000 1.287 121 N CA 0.429 53.265 53.050 -0.356 0.000 0.882 121 N CB 1.218 39.267 38.487 -0.729 0.000 1.250 121 N HN 0.394 nan 8.380 nan 0.000 0.507 122 G N 1.185 109.920 108.800 -0.109 0.000 2.160 122 G HA2 -0.253 3.721 3.960 0.023 0.000 0.251 122 G HA3 -0.253 3.721 3.960 0.023 0.000 0.251 122 G C 0.684 175.577 174.900 -0.012 0.000 1.008 122 G CA 0.069 45.154 45.100 -0.024 0.000 0.724 122 G HN 0.383 nan 8.290 nan 0.000 0.514 123 L N -0.681 120.485 121.223 -0.095 0.000 2.585 123 L HA 0.488 4.842 4.340 0.023 0.000 0.226 123 L C 1.301 178.167 176.870 -0.007 0.000 1.113 123 L CA 0.129 54.830 54.840 -0.230 0.000 0.876 123 L CB 0.330 42.272 42.059 -0.195 0.000 1.072 123 L HN 0.475 nan 8.230 nan 0.000 0.468 124 I N -0.353 120.244 120.570 0.046 0.000 2.474 124 I HA 0.232 4.416 4.170 0.023 0.000 0.294 124 I C -0.358 175.807 176.117 0.080 0.000 1.005 124 I CA -0.764 60.579 61.300 0.072 0.000 1.113 124 I CB 1.612 39.633 38.000 0.036 0.000 1.289 124 I HN -0.136 nan 8.210 nan 0.000 0.436 125 D N 5.883 126.334 120.400 0.084 0.000 2.662 125 D HA -0.062 4.592 4.640 0.023 0.000 0.237 125 D C 1.058 177.380 176.300 0.037 0.000 1.154 125 D CA 0.796 54.831 54.000 0.058 0.000 0.861 125 D CB 1.395 42.222 40.800 0.045 0.000 1.146 125 D HN 0.682 nan 8.370 nan 0.000 0.518 126 A N 4.335 127.173 122.820 0.031 0.000 2.076 126 A HA -0.074 4.259 4.320 0.023 0.000 0.220 126 A C 2.146 179.737 177.584 0.011 0.000 1.160 126 A CA 1.711 53.758 52.037 0.017 0.000 0.653 126 A CB -0.375 18.633 19.000 0.014 0.000 0.801 126 A HN 0.676 nan 8.150 nan 0.000 0.455 127 A N -0.359 122.469 122.820 0.013 0.000 2.070 127 A HA -0.106 4.228 4.320 0.023 0.000 0.220 127 A C 2.127 179.717 177.584 0.009 0.000 1.159 127 A CA 1.211 53.254 52.037 0.009 0.000 0.656 127 A CB -0.339 18.666 19.000 0.009 0.000 0.800 127 A HN 0.542 nan 8.150 nan 0.000 0.453 128 R N -0.896 119.611 120.500 0.012 0.000 2.297 128 R HA 0.255 4.609 4.340 0.023 0.000 0.197 128 R C -0.496 175.809 176.300 0.008 0.000 0.943 128 R CA 0.165 56.272 56.100 0.011 0.000 1.038 128 R CB 0.052 30.362 30.300 0.015 0.000 0.957 128 R HN 0.453 nan 8.270 nan 0.000 0.484 129 I N 3.444 124.017 120.570 0.005 0.000 2.328 129 I HA 0.233 4.416 4.170 0.023 0.000 0.287 129 I C -1.962 174.154 176.117 -0.002 0.000 1.012 129 I CA -2.261 59.039 61.300 -0.000 0.000 1.195 129 I CB 1.333 39.331 38.000 -0.005 0.000 1.350 129 I HN -0.179 nan 8.210 nan 0.000 0.464 130 P HA 0.220 nan 4.420 nan 0.000 0.276 130 P C 0.321 177.617 177.300 -0.007 0.000 1.261 130 P CA -0.577 62.521 63.100 -0.004 0.000 0.800 130 P CB 1.322 33.020 31.700 -0.003 0.000 1.066 131 R N 1.135 121.631 120.500 -0.007 0.000 2.075 131 R HA -0.020 4.334 4.340 0.023 0.000 0.232 131 R C -0.009 176.285 176.300 -0.010 0.000 1.126 131 R CA 1.585 57.679 56.100 -0.009 0.000 0.963 131 R CB -0.409 29.886 30.300 -0.008 0.000 0.858 131 R HN 0.579 nan 8.270 nan 0.000 0.435 132 N N -2.064 116.631 118.700 -0.009 0.000 2.277 132 N HA 0.591 5.344 4.740 0.023 0.000 0.286 132 N C -0.775 174.729 175.510 -0.010 0.000 1.140 132 N CA -0.125 52.919 53.050 -0.011 0.000 0.799 132 N CB 2.392 40.873 38.487 -0.010 0.000 1.596 132 N HN 0.258 nan 8.380 nan 0.000 0.473 133 G N -0.605 108.188 108.800 -0.011 0.000 2.178 133 G HA2 -0.022 3.951 3.960 0.023 0.000 0.147 133 G HA3 -0.022 3.951 3.960 0.023 0.000 0.147 133 G C -1.819 173.075 174.900 -0.010 0.000 1.245 133 G CA -0.475 44.618 45.100 -0.012 0.000 1.275 133 G HN 0.547 nan 8.290 nan 0.000 0.491 134 V N 0.192 120.104 119.914 -0.004 0.000 2.577 134 V HA 0.553 4.687 4.120 0.023 0.000 0.303 134 V C -0.192 175.917 176.094 0.025 0.000 1.042 134 V CA -0.257 62.049 62.300 0.011 0.000 0.872 134 V CB 1.317 33.145 31.823 0.009 0.000 0.998 134 V HN 1.296 nan 8.190 nan 0.000 0.423 135 C N 4.560 123.875 119.300 0.025 0.000 2.255 135 C HA 0.574 5.048 4.460 0.023 0.000 0.326 135 C C 0.863 175.873 174.990 0.033 0.000 1.258 135 C CA -0.082 58.949 59.018 0.021 0.000 1.676 135 C CB -0.186 27.555 27.740 0.001 0.000 2.314 135 C HN 0.940 nan 8.230 nan 0.000 0.509 136 T N 6.268 120.852 114.554 0.049 0.000 2.739 136 T HA 0.269 4.633 4.350 0.023 0.000 0.298 136 T C 0.046 174.715 174.700 -0.051 0.000 0.929 136 T CA 0.001 62.112 62.100 0.019 0.000 1.014 136 T CB 0.227 69.162 68.868 0.112 0.000 0.914 136 T HN 0.591 nan 8.240 nan 0.000 0.509 137 V N 6.084 125.938 119.914 -0.100 0.000 2.406 137 V HA 0.317 4.451 4.120 0.023 0.000 0.272 137 V C 0.600 176.650 176.094 -0.074 0.000 1.043 137 V CA -0.757 61.506 62.300 -0.062 0.000 0.915 137 V CB 0.683 32.477 31.823 -0.049 0.000 0.988 137 V HN 0.716 nan 8.190 nan 0.000 0.466 138 R N 5.509 125.994 120.500 -0.025 0.000 2.205 138 R HA 0.534 4.888 4.340 0.023 0.000 0.342 138 R C -0.723 175.662 176.300 0.143 0.000 1.058 138 R CA -0.190 55.903 56.100 -0.012 0.000 0.904 138 R CB 0.669 30.905 30.300 -0.106 0.000 1.089 138 R HN 0.614 nan 8.270 nan 0.000 0.471 139 I N 2.559 123.231 120.570 0.171 0.000 2.331 139 I HA 0.161 4.345 4.170 0.023 0.000 0.292 139 I C -0.004 176.375 176.117 0.438 0.000 0.998 139 I CA -0.438 61.014 61.300 0.254 0.000 1.267 139 I CB 1.077 39.154 38.000 0.128 0.000 1.386 139 I HN 0.529 nan 8.210 nan 0.000 0.476 140 W N 7.470 128.889 121.300 0.198 0.000 2.308 140 W HA 0.204 4.877 4.660 0.023 0.000 0.311 140 W C -0.353 176.208 176.519 0.070 0.000 1.088 140 W CA -0.690 56.659 57.345 0.007 0.000 1.309 140 W CB 1.257 30.577 29.460 -0.233 0.000 1.229 140 W HN 0.496 nan 8.180 nan 0.000 0.427 141 Q N 4.727 124.251 119.800 -0.461 0.000 2.369 141 Q HA 0.150 4.504 4.340 0.023 0.000 0.247 141 Q C 0.748 176.269 176.000 -0.799 0.000 1.083 141 Q CA 0.220 55.747 55.803 -0.459 0.000 0.905 141 Q CB 1.443 29.998 28.738 -0.306 0.000 1.305 141 Q HN 0.676 nan 8.270 nan 0.000 0.465 142 A N 4.553 127.068 122.820 -0.508 0.000 2.119 142 A HA -0.077 4.257 4.320 0.023 0.000 0.216 142 A C 1.444 178.899 177.584 -0.216 0.000 1.152 142 A CA 0.643 52.474 52.037 -0.343 0.000 0.708 142 A CB 0.033 19.017 19.000 -0.027 0.000 0.805 142 A HN 0.742 nan 8.150 nan 0.000 0.460 143 N N 0.352 118.927 118.700 -0.209 0.000 2.142 143 N HA -0.088 4.666 4.740 0.023 0.000 0.186 143 N C 1.565 177.008 175.510 -0.113 0.000 1.023 143 N CA 1.934 54.929 53.050 -0.091 0.000 0.852 143 N CB -0.151 38.318 38.487 -0.029 0.000 0.998 143 N HN 0.793 nan 8.380 nan 0.000 0.424 144 I N -4.136 116.311 120.570 -0.206 0.000 4.154 144 I HA 0.408 4.592 4.170 0.023 0.000 0.334 144 I C 0.589 176.559 176.117 -0.245 0.000 1.371 144 I CA -0.142 61.053 61.300 -0.175 0.000 1.110 144 I CB 0.478 38.395 38.000 -0.139 0.000 1.085 144 I HN -0.094 nan 8.210 nan 0.000 0.398 145 G N 2.768 111.285 108.800 -0.472 0.000 2.353 145 G HA2 -0.198 3.776 3.960 0.023 0.000 0.294 145 G HA3 -0.198 3.776 3.960 0.023 0.000 0.294 145 G C -0.359 174.134 174.900 -0.678 0.000 1.077 145 G CA 0.049 44.753 45.100 -0.660 0.000 1.098 145 G HN 0.415 nan 8.290 nan 0.000 0.511 146 K N -0.348 119.530 120.400 -0.869 0.000 2.477 146 K HA 0.602 4.936 4.320 0.023 0.000 0.255 146 K C -0.137 176.337 176.600 -0.211 0.000 0.952 146 K CA -0.680 55.407 56.287 -0.333 0.000 0.826 146 K CB 1.799 34.222 32.500 -0.127 0.000 1.331 146 K HN 0.103 nan 8.250 nan 0.000 0.437 147 T N 2.264 116.909 114.554 0.151 0.000 2.806 147 T HA 0.534 4.897 4.350 0.023 0.000 0.290 147 T C 0.294 175.058 174.700 0.107 0.000 0.966 147 T CA -0.309 61.976 62.100 0.308 0.000 1.060 147 T CB 0.272 69.391 68.868 0.419 0.000 0.927 147 T HN 0.292 nan 8.240 nan 0.000 0.485 148 I N 4.086 124.683 120.570 0.046 0.000 2.498 148 I HA 0.410 4.593 4.170 0.023 0.000 0.290 148 I C -0.655 175.378 176.117 -0.139 0.000 1.032 148 I CA -1.024 60.183 61.300 -0.154 0.000 1.073 148 I CB 1.838 39.651 38.000 -0.311 0.000 1.251 148 I HN 0.331 nan 8.210 nan 0.000 0.426 149 I N 4.960 125.405 120.570 -0.208 0.000 2.336 149 I HA 0.549 4.732 4.170 0.023 0.000 0.292 149 I C 0.307 176.194 176.117 -0.383 0.000 0.991 149 I CA -0.506 60.635 61.300 -0.264 0.000 1.227 149 I CB 1.415 39.261 38.000 -0.256 0.000 1.366 149 I HN 0.579 nan 8.210 nan 0.000 0.466 150 A N 6.700 129.294 122.820 -0.376 0.000 2.318 150 A HA 0.564 4.898 4.320 0.023 0.000 0.317 150 A C -0.635 176.725 177.584 -0.374 0.000 1.159 150 A CA -0.591 51.251 52.037 -0.325 0.000 0.799 150 A CB 0.498 19.384 19.000 -0.190 0.000 1.194 150 A HN 0.693 nan 8.150 nan 0.000 0.479 151 H N 2.616 121.646 119.070 -0.066 0.000 2.685 151 H HA 0.337 4.907 4.556 0.023 0.000 0.286 151 H C -0.744 174.545 175.328 -0.065 0.000 1.102 151 H CA -0.164 55.849 56.048 -0.058 0.000 1.254 151 H CB 0.900 30.627 29.762 -0.058 0.000 1.397 151 H HN 0.318 nan 8.280 nan 0.000 0.473 152 V N 6.790 126.720 119.914 0.026 0.000 2.370 152 V HA 0.187 4.320 4.120 0.023 0.000 0.279 152 V C -1.898 174.193 176.094 -0.005 0.000 1.029 152 V CA -1.795 60.499 62.300 -0.009 0.000 0.870 152 V CB 1.653 33.458 31.823 -0.031 0.000 0.984 152 V HN 0.581 nan 8.190 nan 0.000 0.451 153 P HA 0.308 nan 4.420 nan 0.000 0.275 153 P C -1.061 176.227 177.300 -0.020 0.000 1.227 153 P CA -0.114 62.975 63.100 -0.019 0.000 0.781 153 P CB 1.149 32.833 31.700 -0.027 0.000 0.906 154 I N 2.485 123.045 120.570 -0.017 0.000 2.465 154 I HA 0.347 4.530 4.170 0.023 0.000 0.291 154 I C 0.284 176.391 176.117 -0.018 0.000 1.014 154 I CA -0.333 60.956 61.300 -0.019 0.000 1.093 154 I CB 1.607 39.597 38.000 -0.016 0.000 1.267 154 I HN 0.228 nan 8.210 nan 0.000 0.431 155 T N 4.312 118.854 114.554 -0.020 0.000 2.841 155 T HA 0.285 4.649 4.350 0.023 0.000 0.285 155 T C -0.457 174.232 174.700 -0.018 0.000 0.991 155 T CA -0.341 61.749 62.100 -0.017 0.000 0.966 155 T CB 1.279 70.137 68.868 -0.016 0.000 0.962 155 T HN 0.584 nan 8.240 nan 0.000 0.438 156 D N 2.282 122.673 120.400 -0.016 0.000 2.708 156 D HA -0.186 4.468 4.640 0.023 0.000 0.236 156 D C 1.274 177.564 176.300 -0.018 0.000 1.146 156 D CA 1.859 55.849 54.000 -0.015 0.000 0.662 156 D CB -1.312 39.478 40.800 -0.016 0.000 1.059 156 D HN 1.268 nan 8.370 nan 0.000 0.428 157 G N -1.598 107.191 108.800 -0.018 0.000 2.168 157 G HA2 -0.066 3.908 3.960 0.023 0.000 0.263 157 G HA3 -0.066 3.908 3.960 0.023 0.000 0.263 157 G C 0.365 175.249 174.900 -0.027 0.000 0.977 157 G CA 0.835 45.924 45.100 -0.019 0.000 0.659 157 G HN 1.304 nan 8.290 nan 0.000 0.533 158 A N -0.860 121.943 122.820 -0.030 0.000 2.423 158 A HA 0.849 5.183 4.320 0.023 0.000 0.304 158 A C 0.257 177.817 177.584 -0.040 0.000 1.104 158 A CA -0.069 51.944 52.037 -0.039 0.000 0.757 158 A CB 1.764 20.739 19.000 -0.040 0.000 1.313 158 A HN 1.225 nan 8.150 nan 0.000 0.423 159 V N 1.563 121.447 119.914 -0.050 0.000 2.617 159 V HA 0.033 4.167 4.120 0.023 0.000 0.304 159 V C 0.655 176.725 176.094 -0.040 0.000 1.040 159 V CA 0.627 62.898 62.300 -0.048 0.000 1.149 159 V CB 0.686 32.472 31.823 -0.062 0.000 0.914 159 V HN 0.912 nan 8.190 nan 0.000 0.487 160 Q N 4.013 123.793 119.800 -0.033 0.000 2.389 160 Q HA 0.166 4.520 4.340 0.023 0.000 0.244 160 Q C 0.695 176.679 176.000 -0.025 0.000 1.056 160 Q CA 0.372 56.159 55.803 -0.026 0.000 0.908 160 Q CB 0.832 29.558 28.738 -0.020 0.000 1.273 160 Q HN 0.760 nan 8.270 nan 0.000 0.471 161 E N 1.706 121.889 120.200 -0.027 0.000 2.102 161 E HA 0.010 4.374 4.350 0.023 0.000 0.190 161 E C 0.170 176.768 176.600 -0.004 0.000 0.971 161 E CA 0.981 57.367 56.400 -0.024 0.000 0.821 161 E CB 0.223 29.902 29.700 -0.035 0.000 0.777 161 E HN 0.756 nan 8.360 nan 0.000 0.460 162 T N -0.798 113.754 114.554 -0.004 0.000 2.913 162 T HA 0.607 4.971 4.350 0.023 0.000 0.287 162 T C 0.388 175.102 174.700 0.024 0.000 1.008 162 T CA -0.220 61.885 62.100 0.009 0.000 1.067 162 T CB 1.842 70.707 68.868 -0.004 0.000 0.996 162 T HN 0.208 nan 8.240 nan 0.000 0.513 163 G N 0.987 109.813 108.800 0.043 0.000 2.325 163 G HA2 0.410 4.384 3.960 0.023 0.000 0.295 163 G HA3 0.410 4.384 3.960 0.023 0.000 0.295 163 G C -1.268 173.681 174.900 0.082 0.000 1.274 163 G CA -0.124 45.011 45.100 0.060 0.000 0.857 163 G HN 0.747 nan 8.290 nan 0.000 0.499 164 D N -1.227 119.234 120.400 0.103 0.000 2.501 164 D HA 0.273 4.927 4.640 0.023 0.000 0.224 164 D C -0.030 176.346 176.300 0.126 0.000 1.202 164 D CA -0.541 53.515 54.000 0.093 0.000 0.829 164 D CB 0.153 40.990 40.800 0.063 0.000 1.023 164 D HN 0.184 nan 8.370 nan 0.000 0.499 165 F N 2.280 122.238 119.950 0.014 0.000 2.438 165 F HA 0.287 4.827 4.527 0.023 0.000 0.356 165 F C 0.254 176.064 175.800 0.016 0.000 1.099 165 F CA -0.456 57.551 58.000 0.012 0.000 1.185 165 F CB 0.746 39.752 39.000 0.011 0.000 1.115 165 F HN -0.223 nan 8.300 nan 0.000 0.526 166 E N 6.539 126.324 120.200 -0.693 0.000 2.216 166 E HA 0.336 4.700 4.350 0.023 0.000 0.279 166 E C -1.393 174.777 176.600 -0.716 0.000 0.997 166 E CA -0.844 55.249 56.400 -0.511 0.000 0.817 166 E CB 2.361 31.858 29.700 -0.337 0.000 1.096 166 E HN 0.550 nan 8.360 nan 0.000 0.393 167 L N 3.199 124.235 121.223 -0.311 0.000 2.376 167 L HA 0.313 4.667 4.340 0.023 0.000 0.275 167 L C -0.927 175.894 176.870 -0.082 0.000 0.987 167 L CA -0.627 54.117 54.840 -0.160 0.000 0.828 167 L CB 1.426 43.502 42.059 0.027 0.000 1.249 167 L HN 0.208 nan 8.230 nan 0.000 0.409 168 D N 4.170 124.533 120.400 -0.061 0.000 2.450 168 D HA 0.444 5.098 4.640 0.023 0.000 0.247 168 D C 1.121 177.468 176.300 0.078 0.000 1.162 168 D CA 1.517 55.511 54.000 -0.011 0.000 0.879 168 D CB 1.189 41.968 40.800 -0.034 0.000 1.163 168 D HN 0.910 nan 8.370 nan 0.000 0.472 169 G N 1.174 110.009 108.800 0.058 0.000 2.213 169 G HA2 -0.226 3.748 3.960 0.023 0.000 0.226 169 G HA3 -0.226 3.748 3.960 0.023 0.000 0.226 169 G C 0.130 175.067 174.900 0.061 0.000 0.992 169 G CA -0.038 45.117 45.100 0.091 0.000 0.632 169 G HN 0.509 nan 8.290 nan 0.000 0.511 170 V N 2.226 122.148 119.914 0.013 0.000 2.347 170 V HA 0.456 4.590 4.120 0.023 0.000 0.280 170 V C 1.660 177.703 176.094 -0.084 0.000 1.021 170 V CA 0.440 62.739 62.300 -0.002 0.000 0.847 170 V CB 1.198 33.038 31.823 0.029 0.000 0.990 170 V HN 0.303 nan 8.190 nan 0.000 0.444 171 T N 4.403 118.861 114.554 -0.159 0.000 2.684 171 T HA -0.048 4.315 4.350 0.023 0.000 0.267 171 T C 0.306 174.640 174.700 -0.609 0.000 1.036 171 T CA 1.940 63.759 62.100 -0.469 0.000 1.148 171 T CB -0.165 68.295 68.868 -0.680 0.000 0.863 171 T HN 0.389 nan 8.240 nan 0.000 0.436 172 F N 1.171 121.118 119.950 -0.005 0.000 2.546 172 F HA 0.477 5.017 4.527 0.023 0.000 0.320 172 F C -2.292 173.505 175.800 -0.005 0.000 1.076 172 F CA -3.033 54.962 58.000 -0.008 0.000 0.928 172 F CB 1.021 40.019 39.000 -0.003 0.000 1.189 172 F HN -0.207 nan 8.300 nan 0.000 0.465 173 P HA 0.480 nan 4.420 nan 0.000 0.272 173 P C -1.072 176.305 177.300 0.129 0.000 1.230 173 P CA -0.080 63.084 63.100 0.107 0.000 0.788 173 P CB 1.361 33.104 31.700 0.073 0.000 0.949 174 A N 0.485 123.389 122.820 0.139 0.000 2.534 174 A HA 0.715 5.049 4.320 0.023 0.000 0.300 174 A C -1.002 176.669 177.584 0.143 0.000 1.223 174 A CA -0.446 51.661 52.037 0.117 0.000 0.666 174 A CB 0.537 19.595 19.000 0.098 0.000 1.316 174 A HN 0.542 nan 8.150 nan 0.000 0.468 175 A N 0.051 122.921 122.820 0.084 0.000 2.462 175 A HA 0.491 4.825 4.320 0.023 0.000 0.243 175 A C 0.299 177.896 177.584 0.021 0.000 1.076 175 A CA 0.237 52.305 52.037 0.052 0.000 0.773 175 A CB -0.205 18.799 19.000 0.006 0.000 1.010 175 A HN 0.743 nan 8.150 nan 0.000 0.493 176 E N 1.426 121.567 120.200 -0.098 0.000 2.360 176 E HA 0.366 4.729 4.350 0.023 0.000 0.269 176 E C -1.196 175.245 176.600 -0.266 0.000 1.022 176 E CA -0.131 55.998 56.400 -0.451 0.000 0.887 176 E CB 0.543 29.728 29.700 -0.858 0.000 0.990 176 E HN 0.348 nan 8.360 nan 0.000 0.426 177 V N 5.806 125.580 119.914 -0.234 0.000 2.349 177 V HA 0.134 4.268 4.120 0.023 0.000 0.284 177 V C -0.405 175.626 176.094 -0.105 0.000 1.014 177 V CA -0.720 61.509 62.300 -0.118 0.000 0.826 177 V CB 1.352 33.139 31.823 -0.061 0.000 1.009 177 V HN 0.714 nan 8.190 nan 0.000 0.431 178 Q N 4.824 124.591 119.800 -0.055 0.000 2.304 178 Q HA 0.498 4.852 4.340 0.023 0.000 0.260 178 Q C -0.850 175.186 176.000 0.059 0.000 0.965 178 Q CA -0.159 55.654 55.803 0.017 0.000 0.898 178 Q CB 1.647 30.425 28.738 0.066 0.000 1.196 178 Q HN 0.500 nan 8.270 nan 0.000 0.402 179 I N 2.157 122.750 120.570 0.039 0.000 2.474 179 I HA 0.312 4.496 4.170 0.023 0.000 0.294 179 I C -0.230 175.884 176.117 -0.004 0.000 1.005 179 I CA -0.597 60.671 61.300 -0.053 0.000 1.113 179 I CB 1.849 39.806 38.000 -0.072 0.000 1.289 179 I HN 0.646 nan 8.210 nan 0.000 0.436 180 E N 5.527 125.653 120.200 -0.123 0.000 2.220 180 E HA 0.377 4.741 4.350 0.023 0.000 0.256 180 E C -1.472 175.065 176.600 -0.105 0.000 0.881 180 E CA -0.483 55.915 56.400 -0.004 0.000 0.766 180 E CB 1.718 31.447 29.700 0.048 0.000 1.187 180 E HN 0.239 nan 8.360 nan 0.000 0.419 181 F N 3.265 123.234 119.950 0.032 0.000 2.405 181 F HA 0.215 4.755 4.527 0.023 0.000 0.358 181 F C 0.474 176.294 175.800 0.033 0.000 1.151 181 F CA -0.552 57.464 58.000 0.027 0.000 1.161 181 F CB 0.345 39.353 39.000 0.013 0.000 1.245 181 F HN 0.240 nan 8.300 nan 0.000 0.545 182 M N 2.824 122.513 119.600 0.148 0.000 2.233 182 M HA 0.057 4.550 4.480 0.023 0.000 0.350 182 M C 1.017 177.393 176.300 0.127 0.000 1.176 182 M CA 0.015 55.390 55.300 0.125 0.000 1.150 182 M CB 0.100 32.765 32.600 0.108 0.000 1.530 182 M HN 0.729 nan 8.290 nan 0.000 0.459 183 N N 2.773 121.538 118.700 0.107 0.000 2.686 183 N HA -0.134 4.620 4.740 0.023 0.000 0.261 183 N C -1.731 173.824 175.510 0.074 0.000 1.001 183 N CA -0.222 52.881 53.050 0.089 0.000 0.764 183 N CB -0.116 38.428 38.487 0.095 0.000 0.898 183 N HN 0.458 nan 8.380 nan 0.000 0.544 184 P HA -0.085 nan 4.420 nan 0.000 0.220 184 P C 0.504 177.798 177.300 -0.010 0.000 1.148 184 P CA 1.121 64.245 63.100 0.040 0.000 0.803 184 P CB -0.067 31.645 31.700 0.020 0.000 0.782 185 A N 0.630 123.440 122.820 -0.017 0.000 2.540 185 A HA 0.373 4.706 4.320 0.023 0.000 0.239 185 A C 0.777 178.343 177.584 -0.030 0.000 1.061 185 A CA 0.093 52.100 52.037 -0.050 0.000 0.758 185 A CB -0.509 18.465 19.000 -0.043 0.000 0.991 185 A HN 0.322 nan 8.150 nan 0.000 0.502 186 A N 2.183 124.973 122.820 -0.051 0.000 2.561 186 A HA 0.495 4.829 4.320 0.023 0.000 0.234 186 A C 0.583 178.165 177.584 -0.004 0.000 1.055 186 A CA 1.031 53.051 52.037 -0.029 0.000 0.756 186 A CB -0.543 18.434 19.000 -0.039 0.000 0.986 186 A HN 2.132 nan 8.150 nan 0.000 0.505 195 M N -0.213 119.339 119.600 -0.080 0.000 2.099 195 M HA 0.211 4.705 4.480 0.023 0.000 0.262 195 M C -0.131 175.854 176.300 -0.525 0.000 1.067 195 M CA 2.268 57.376 55.300 -0.320 0.000 1.124 195 M CB -0.063 32.310 32.600 -0.379 0.000 1.353 195 M HN 0.584 nan 8.290 nan 0.000 0.410 196 F N 0.535 120.514 119.950 0.048 0.000 2.359 196 F HA 0.341 4.881 4.527 0.021 0.000 0.370 196 F C -1.646 174.179 175.800 0.040 0.000 1.077 196 F CA -2.060 55.968 58.000 0.047 0.000 1.136 196 F CB 0.361 39.394 39.000 0.055 0.000 1.387 196 F HN 0.062 nan 8.300 nan 0.000 0.468 197 P HA -0.176 nan 4.420 nan 0.000 0.219 197 P C 1.518 178.880 177.300 0.104 0.000 1.146 197 P CA 1.542 64.698 63.100 0.093 0.000 0.808 197 P CB -0.136 31.596 31.700 0.054 0.000 0.779 198 T N -5.038 109.594 114.554 0.130 0.000 3.088 198 T HA 0.239 4.603 4.350 0.023 0.000 0.259 198 T C 1.645 176.403 174.700 0.096 0.000 1.122 198 T CA 0.879 63.040 62.100 0.101 0.000 1.095 198 T CB -0.995 67.932 68.868 0.100 0.000 0.930 198 T HN 0.257 nan 8.240 nan 0.000 0.508 199 G N 1.420 110.299 108.800 0.132 0.000 2.179 199 G HA2 -0.220 3.754 3.960 0.023 0.000 0.260 199 G HA3 -0.220 3.754 3.960 0.023 0.000 0.260 199 G C -0.171 174.760 174.900 0.051 0.000 0.977 199 G CA 0.014 45.178 45.100 0.106 0.000 0.641 199 G HN 0.668 nan 8.290 nan 0.000 0.533 200 N N -0.462 118.258 118.700 0.034 0.000 2.272 200 N HA 0.569 5.323 4.740 0.023 0.000 0.305 200 N C 1.386 176.771 175.510 -0.209 0.000 1.103 200 N CA -0.648 52.364 53.050 -0.063 0.000 0.791 200 N CB 1.695 40.172 38.487 -0.016 0.000 1.356 200 N HN -0.004 nan 8.380 nan 0.000 0.486 201 L N 0.219 121.228 121.223 -0.357 0.000 2.093 201 L HA 0.038 4.392 4.340 0.023 0.000 0.208 201 L C 0.347 177.115 176.870 -0.170 0.000 1.085 201 L CA 1.066 55.608 54.840 -0.497 0.000 0.755 201 L CB 0.038 41.876 42.059 -0.369 0.000 0.904 201 L HN 0.214 nan 8.230 nan 0.000 0.435 202 V N -0.821 119.047 119.914 -0.077 0.000 2.841 202 V HA 0.389 4.523 4.120 0.023 0.000 0.310 202 V C -1.016 175.091 176.094 0.021 0.000 1.090 202 V CA -0.916 61.386 62.300 0.003 0.000 0.930 202 V CB 2.584 34.409 31.823 0.003 0.000 1.014 202 V HN 0.031 nan 8.190 nan 0.000 0.425 203 D N 1.407 121.840 120.400 0.055 0.000 2.493 203 D HA 0.600 5.253 4.640 0.023 0.000 0.239 203 D C -1.300 175.037 176.300 0.063 0.000 1.049 203 D CA -0.380 53.653 54.000 0.055 0.000 1.008 203 D CB 3.029 43.872 40.800 0.070 0.000 1.398 203 D HN 0.248 nan 8.370 nan 0.000 0.513 204 V N 1.720 121.665 119.914 0.051 0.000 2.384 204 V HA 0.277 4.411 4.120 0.023 0.000 0.287 204 V C 0.023 176.157 176.094 0.067 0.000 1.020 204 V CA -0.594 61.736 62.300 0.051 0.000 0.850 204 V CB 1.341 33.171 31.823 0.011 0.000 0.987 204 V HN 0.284 nan 8.190 nan 0.000 0.436 205 L N 4.638 125.928 121.223 0.112 0.000 2.278 205 L HA 0.521 4.875 4.340 0.023 0.000 0.287 205 L C 0.748 177.674 176.870 0.092 0.000 1.072 205 L CA -0.006 54.911 54.840 0.128 0.000 0.819 205 L CB 0.902 43.071 42.059 0.182 0.000 1.176 205 L HN 0.846 nan 8.230 nan 0.000 0.435 206 E N 4.294 124.508 120.200 0.024 0.000 2.081 206 E HA 0.492 4.855 4.350 0.023 0.000 0.281 206 E C -0.653 175.861 176.600 -0.143 0.000 0.986 206 E CA -0.530 55.844 56.400 -0.044 0.000 0.796 206 E CB 1.424 31.105 29.700 -0.032 0.000 1.085 206 E HN 0.393 nan 8.360 nan 0.000 0.398 207 V N 5.659 125.472 119.914 -0.168 0.000 2.275 207 V HA 0.328 4.462 4.120 0.023 0.000 0.272 207 V C -2.224 173.770 176.094 -0.166 0.000 1.028 207 V CA -1.920 60.164 62.300 -0.360 0.000 0.810 207 V CB 1.005 32.703 31.823 -0.209 0.000 1.043 207 V HN 0.677 nan 8.190 nan 0.000 0.453 208 P HA 0.139 nan 4.420 nan 0.000 0.262 208 P C 1.056 178.335 177.300 -0.036 0.000 1.199 208 P CA 1.291 64.357 63.100 -0.056 0.000 0.763 208 P CB 0.888 32.577 31.700 -0.018 0.000 0.790 209 G N 3.486 112.263 108.800 -0.038 0.000 2.179 209 G HA2 -0.330 3.644 3.960 0.023 0.000 0.260 209 G HA3 -0.330 3.644 3.960 0.023 0.000 0.260 209 G C 0.435 175.322 174.900 -0.021 0.000 0.977 209 G CA 0.430 45.514 45.100 -0.027 0.000 0.641 209 G HN 0.619 nan 8.290 nan 0.000 0.533 210 I N -2.019 118.542 120.570 -0.015 0.000 4.433 210 I HA 0.677 4.861 4.170 0.023 0.000 0.322 210 I C 0.893 177.034 176.117 0.039 0.000 1.284 210 I CA 1.290 62.607 61.300 0.027 0.000 1.269 210 I CB 1.218 39.252 38.000 0.057 0.000 1.219 210 I HN 1.423 nan 8.210 nan 0.000 0.436 211 G N 1.666 110.423 108.800 -0.070 0.000 2.369 211 G HA2 0.275 4.249 3.960 0.023 0.000 0.307 211 G HA3 0.275 4.249 3.960 0.023 0.000 0.307 211 G C -1.550 173.004 174.900 -0.577 0.000 1.327 211 G CA -0.648 44.220 45.100 -0.387 0.000 0.963 211 G HN 0.551 nan 8.290 nan 0.000 0.590 212 R N -1.082 118.915 120.500 -0.837 0.000 2.561 212 R HA 0.796 5.149 4.340 0.023 0.000 0.297 212 R C -1.727 174.122 176.300 -0.752 0.000 0.969 212 R CA -0.921 54.824 56.100 -0.592 0.000 0.879 212 R CB 1.572 31.715 30.300 -0.262 0.000 1.178 212 R HN 0.348 nan 8.270 nan 0.000 0.445 213 F N 1.088 121.018 119.950 -0.033 0.000 2.507 213 F HA 0.366 4.905 4.527 0.020 0.000 0.328 213 F C -0.036 175.771 175.800 0.013 0.000 1.136 213 F CA -0.966 57.027 58.000 -0.012 0.000 0.930 213 F CB 2.081 41.075 39.000 -0.010 0.000 1.166 213 F HN 0.542 nan 8.300 nan 0.000 0.436 214 N N 1.867 120.663 118.700 0.159 0.000 2.458 214 N HA 0.508 5.262 4.740 0.023 0.000 0.258 214 N C -0.690 174.920 175.510 0.167 0.000 1.219 214 N CA 0.051 53.176 53.050 0.126 0.000 0.902 214 N CB 0.651 39.191 38.487 0.088 0.000 1.076 214 N HN 0.729 nan 8.380 nan 0.000 0.455 215 A N 1.680 124.587 122.820 0.146 0.000 2.520 215 A HA 0.508 4.842 4.320 0.023 0.000 0.298 215 A C -0.726 176.954 177.584 0.161 0.000 1.051 215 A CA -0.717 51.420 52.037 0.166 0.000 0.690 215 A CB 1.457 20.551 19.000 0.157 0.000 1.281 215 A HN 0.445 nan 8.150 nan 0.000 0.402 216 T N 2.836 117.519 114.554 0.215 0.000 2.749 216 T HA 0.542 4.906 4.350 0.023 0.000 0.287 216 T C -0.188 174.692 174.700 0.300 0.000 0.970 216 T CA 0.184 62.438 62.100 0.256 0.000 0.980 216 T CB 0.239 69.269 68.868 0.270 0.000 0.924 216 T HN 0.535 nan 8.240 nan 0.000 0.456 217 M N 4.389 124.148 119.600 0.265 0.000 2.167 217 M HA 0.567 5.061 4.480 0.023 0.000 0.333 217 M C -0.764 175.659 176.300 0.206 0.000 1.030 217 M CA -0.509 54.901 55.300 0.183 0.000 0.963 217 M CB 1.583 34.258 32.600 0.124 0.000 1.589 217 M HN 0.504 nan 8.290 nan 0.000 0.431 218 I N 3.003 123.622 120.570 0.083 0.000 2.619 218 I HA 0.409 4.593 4.170 0.023 0.000 0.292 218 I C -1.110 174.931 176.117 -0.127 0.000 1.100 218 I CA -0.615 60.632 61.300 -0.089 0.000 1.043 218 I CB 1.845 39.801 38.000 -0.073 0.000 1.239 218 I HN 0.611 nan 8.210 nan 0.000 0.420 219 N N 6.988 125.576 118.700 -0.186 0.000 2.817 219 N HA 0.584 5.338 4.740 0.023 0.000 0.234 219 N C -1.215 174.205 175.510 -0.151 0.000 1.066 219 N CA -0.187 52.779 53.050 -0.141 0.000 0.926 219 N CB 1.412 39.836 38.487 -0.105 0.000 1.176 219 N HN 0.596 nan 8.380 nan 0.000 0.506 220 A N -0.247 122.489 122.820 -0.139 0.000 2.466 220 A HA 0.661 4.994 4.320 0.023 0.000 0.284 220 A C 0.931 178.432 177.584 -0.137 0.000 1.049 220 A CA 0.002 51.963 52.037 -0.127 0.000 0.760 220 A CB 0.652 19.570 19.000 -0.137 0.000 1.274 220 A HN 0.542 nan 8.150 nan 0.000 0.412 221 G N 1.373 110.091 108.800 -0.135 0.000 3.329 221 G HA2 -0.181 3.792 3.960 0.023 0.000 0.220 221 G HA3 -0.181 3.792 3.960 0.023 0.000 0.220 221 G C 0.296 175.101 174.900 -0.160 0.000 1.358 221 G CA 0.819 45.807 45.100 -0.187 0.000 0.856 221 G HN 1.929 nan 8.290 nan 0.000 0.551 222 I N 1.391 121.859 120.570 -0.170 0.000 2.908 222 I HA 0.526 4.710 4.170 0.023 0.000 0.300 222 I C -2.644 173.369 176.117 -0.174 0.000 1.385 222 I CA -2.456 58.737 61.300 -0.178 0.000 1.004 222 I CB 2.344 40.209 38.000 -0.225 0.000 1.309 222 I HN 0.045 nan 8.210 nan 0.000 0.449 223 P HA 0.232 nan 4.420 nan 0.000 0.267 223 P C -1.490 175.698 177.300 -0.187 0.000 1.209 223 P CA 0.116 63.131 63.100 -0.143 0.000 0.763 223 P CB 0.539 32.175 31.700 -0.107 0.000 0.816 224 T N 3.928 118.356 114.554 -0.210 0.000 2.916 224 T HA 0.542 4.905 4.350 0.023 0.000 0.298 224 T C -0.155 174.339 174.700 -0.344 0.000 1.031 224 T CA -0.371 61.511 62.100 -0.364 0.000 0.993 224 T CB 0.833 69.364 68.868 -0.561 0.000 1.045 224 T HN 0.127 nan 8.240 nan 0.000 0.454 225 I N 3.025 123.376 120.570 -0.364 0.000 2.330 225 I HA 0.440 4.624 4.170 0.023 0.000 0.289 225 I C -0.893 175.028 176.117 -0.326 0.000 1.001 225 I CA -0.625 60.549 61.300 -0.209 0.000 1.193 225 I CB 0.733 38.687 38.000 -0.077 0.000 1.345 225 I HN 0.512 nan 8.210 nan 0.000 0.461 226 F N 6.803 126.775 119.950 0.037 0.000 2.420 226 F HA 0.597 5.138 4.527 0.024 0.000 0.342 226 F C 0.073 175.930 175.800 0.095 0.000 1.113 226 F CA -0.555 57.474 58.000 0.049 0.000 1.059 226 F CB 1.250 40.262 39.000 0.020 0.000 1.128 226 F HN 0.206 nan 8.300 nan 0.000 0.475 227 I N 1.904 122.667 120.570 0.321 0.000 2.892 227 I HA 0.272 4.455 4.170 0.023 0.000 0.306 227 I C -0.571 175.723 176.117 0.294 0.000 1.078 227 I CA -0.722 60.740 61.300 0.269 0.000 1.032 227 I CB 2.063 40.188 38.000 0.209 0.000 1.229 227 I HN 0.479 nan 8.210 nan 0.000 0.435 228 N N 2.301 121.144 118.700 0.238 0.000 2.497 228 N HA 0.307 5.061 4.740 0.023 0.000 0.271 228 N C 0.824 176.483 175.510 0.248 0.000 1.142 228 N CA 0.021 53.203 53.050 0.220 0.000 0.965 228 N CB 1.346 39.924 38.487 0.153 0.000 1.077 228 N HN 0.765 nan 8.380 nan 0.000 0.462 229 A N 2.879 125.887 122.820 0.313 0.000 1.892 229 A HA -0.301 4.033 4.320 0.023 0.000 0.218 229 A C 1.989 179.679 177.584 0.177 0.000 1.188 229 A CA 1.912 54.153 52.037 0.340 0.000 0.631 229 A CB -0.690 18.578 19.000 0.446 0.000 0.822 229 A HN 0.943 nan 8.150 nan 0.000 0.447 230 E N -0.462 119.821 120.200 0.139 0.000 2.160 230 E HA -0.242 4.122 4.350 0.023 0.000 0.195 230 E C 0.810 177.432 176.600 0.036 0.000 0.991 230 E CA 1.368 57.811 56.400 0.071 0.000 0.810 230 E CB -0.501 29.237 29.700 0.064 0.000 0.742 230 E HN 0.502 nan 8.360 nan 0.000 0.466 231 D N 0.463 120.910 120.400 0.078 0.000 2.348 231 D HA -0.018 4.636 4.640 0.023 0.000 0.216 231 D C 1.515 177.879 176.300 0.107 0.000 0.970 231 D CA 0.696 54.757 54.000 0.101 0.000 0.889 231 D CB 0.184 41.103 40.800 0.198 0.000 0.912 231 D HN 0.300 nan 8.370 nan 0.000 0.524 232 L N -1.143 120.071 121.223 -0.014 0.000 2.693 232 L HA 0.272 4.626 4.340 0.023 0.000 0.235 232 L C 1.441 178.034 176.870 -0.461 0.000 1.127 232 L CA 0.137 54.844 54.840 -0.223 0.000 0.914 232 L CB 0.537 42.429 42.059 -0.278 0.000 1.193 232 L HN 0.035 nan 8.230 nan 0.000 0.502 233 G N -1.045 107.587 108.800 -0.281 0.000 2.143 233 G HA2 -0.314 3.659 3.960 0.023 0.000 0.249 233 G HA3 -0.314 3.659 3.960 0.023 0.000 0.249 233 G C -0.051 174.662 174.900 -0.311 0.000 0.981 233 G CA -0.113 44.812 45.100 -0.292 0.000 0.665 233 G HN 0.188 nan 8.290 nan 0.000 0.528 234 Y N -0.322 119.938 120.300 -0.067 0.000 2.458 234 Y HA 0.566 5.129 4.550 0.022 0.000 0.322 234 Y C 1.934 177.866 175.900 0.053 0.000 1.259 234 Y CA -0.033 58.050 58.100 -0.028 0.000 1.302 234 Y CB 1.258 39.632 38.460 -0.143 0.000 1.314 234 Y HN 0.189 nan 8.280 nan 0.000 0.509 235 T N -3.976 110.756 114.554 0.297 0.000 2.971 235 T HA 0.347 4.711 4.350 0.023 0.000 0.252 235 T C 1.338 176.155 174.700 0.195 0.000 1.022 235 T CA 0.396 62.613 62.100 0.194 0.000 0.980 235 T CB 0.045 68.994 68.868 0.135 0.000 1.044 235 T HN 1.120 nan 8.240 nan 0.000 0.501 236 G N 1.478 110.445 108.800 0.278 0.000 2.195 236 G HA2 -0.317 3.657 3.960 0.023 0.000 0.246 236 G HA3 -0.317 3.657 3.960 0.023 0.000 0.246 236 G C 1.004 175.851 174.900 -0.088 0.000 0.984 236 G CA 0.886 46.082 45.100 0.159 0.000 0.633 236 G HN 1.091 nan 8.290 nan 0.000 0.525 237 T N -1.115 113.387 114.554 -0.087 0.000 3.086 237 T HA 0.446 4.810 4.350 0.023 0.000 0.250 237 T C 0.660 175.247 174.700 -0.188 0.000 1.074 237 T CA 0.737 62.654 62.100 -0.305 0.000 0.988 237 T CB 0.451 69.260 68.868 -0.097 0.000 0.988 237 T HN 0.341 nan 8.240 nan 0.000 0.530 238 E N 1.378 121.554 120.200 -0.041 0.000 2.442 238 E HA 0.351 4.715 4.350 0.023 0.000 0.262 238 E C -0.062 176.520 176.600 -0.031 0.000 1.004 238 E CA 0.194 56.598 56.400 0.007 0.000 0.928 238 E CB 0.363 30.081 29.700 0.031 0.000 0.937 238 E HN 0.468 nan 8.360 nan 0.000 0.446 239 L N 2.214 123.444 121.223 0.013 0.000 2.335 239 L HA 0.234 4.588 4.340 0.023 0.000 0.268 239 L C 1.653 178.540 176.870 0.028 0.000 1.016 239 L CA -0.859 53.997 54.840 0.026 0.000 0.805 239 L CB 0.591 42.682 42.059 0.053 0.000 1.311 239 L HN 0.543 nan 8.230 nan 0.000 0.456 240 Q N -0.019 119.800 119.800 0.032 0.000 2.152 240 Q HA -0.214 4.139 4.340 0.023 0.000 0.206 240 Q C 0.920 176.941 176.000 0.034 0.000 0.985 240 Q CA 1.738 57.558 55.803 0.028 0.000 0.863 240 Q CB 0.028 28.782 28.738 0.027 0.000 0.904 240 Q HN 0.574 nan 8.270 nan 0.000 0.422 241 D N 0.326 120.750 120.400 0.039 0.000 2.312 241 D HA -0.097 4.557 4.640 0.023 0.000 0.211 241 D C 1.042 177.376 176.300 0.056 0.000 0.964 241 D CA 0.695 54.721 54.000 0.043 0.000 0.877 241 D CB -0.116 40.708 40.800 0.040 0.000 0.924 241 D HN 0.208 nan 8.370 nan 0.000 0.515 242 D N -0.315 120.122 120.400 0.062 0.000 2.269 242 D HA -0.006 4.648 4.640 0.023 0.000 0.208 242 D C 1.879 178.245 176.300 0.110 0.000 0.963 242 D CA 0.577 54.630 54.000 0.087 0.000 0.864 242 D CB 0.661 41.515 40.800 0.090 0.000 0.936 242 D HN 0.345 nan 8.370 nan 0.000 0.505 243 I N -0.191 120.429 120.570 0.083 0.000 4.197 243 I HA -0.022 4.162 4.170 0.023 0.000 0.307 243 I C 1.169 177.345 176.117 0.099 0.000 1.236 243 I CA -0.049 61.315 61.300 0.108 0.000 1.321 243 I CB 0.320 38.352 38.000 0.054 0.000 1.309 243 I HN -0.273 nan 8.210 nan 0.000 0.450 244 N N 0.736 119.475 118.700 0.065 0.000 2.550 244 N HA -0.018 4.736 4.740 0.023 0.000 0.186 244 N C 1.304 176.846 175.510 0.054 0.000 1.110 244 N CA 0.778 53.860 53.050 0.054 0.000 0.912 244 N CB 0.089 38.596 38.487 0.033 0.000 0.968 244 N HN 0.130 nan 8.380 nan 0.000 0.448 245 S N -0.536 115.199 115.700 0.058 0.000 2.539 245 S HA 0.032 4.516 4.470 0.023 0.000 0.221 245 S C 0.116 174.751 174.600 0.058 0.000 0.987 245 S CA -0.396 57.835 58.200 0.051 0.000 0.929 245 S CB 0.602 63.828 63.200 0.044 0.000 0.832 245 S HN 0.163 nan 8.310 nan 0.000 0.492 246 D N 2.225 122.672 120.400 0.078 0.000 2.500 246 D HA 0.233 4.886 4.640 0.023 0.000 0.219 246 D C 0.551 176.901 176.300 0.083 0.000 1.137 246 D CA -0.201 53.849 54.000 0.083 0.000 0.946 246 D CB -0.027 40.843 40.800 0.116 0.000 1.022 246 D HN -0.082 nan 8.370 nan 0.000 0.518 247 N N 2.253 120.989 118.700 0.060 0.000 2.223 247 N HA -0.143 4.611 4.740 0.023 0.000 0.185 247 N C 1.615 177.155 175.510 0.050 0.000 1.016 247 N CA 1.009 54.092 53.050 0.055 0.000 0.863 247 N CB -0.016 38.494 38.487 0.039 0.000 0.983 247 N HN 0.503 nan 8.380 nan 0.000 0.429 248 A N 1.185 124.027 122.820 0.036 0.000 1.883 248 A HA -0.031 4.303 4.320 0.023 0.000 0.217 248 A C 2.409 179.999 177.584 0.010 0.000 1.186 248 A CA 2.051 54.097 52.037 0.015 0.000 0.624 248 A CB -0.907 18.093 19.000 -0.000 0.000 0.822 248 A HN 0.313 nan 8.150 nan 0.000 0.444 249 A N -0.256 122.587 122.820 0.040 0.000 1.877 249 A HA -0.063 4.271 4.320 0.023 0.000 0.216 249 A C 2.195 179.869 177.584 0.150 0.000 1.186 249 A CA 1.559 53.629 52.037 0.054 0.000 0.620 249 A CB -0.683 18.438 19.000 0.201 0.000 0.822 249 A HN 0.483 nan 8.150 nan 0.000 0.443 250 L N -0.790 120.553 121.223 0.199 0.000 2.012 250 L HA -0.227 4.127 4.340 0.023 0.000 0.210 250 L C 3.109 180.078 176.870 0.164 0.000 1.073 250 L CA 1.205 56.183 54.840 0.230 0.000 0.748 250 L CB -0.639 41.505 42.059 0.142 0.000 0.891 250 L HN 0.446 nan 8.230 nan 0.000 0.431 251 A N -0.020 122.852 122.820 0.086 0.000 1.933 251 A HA -0.253 4.081 4.320 0.023 0.000 0.218 251 A C 2.397 179.998 177.584 0.029 0.000 1.175 251 A CA 1.969 54.038 52.037 0.054 0.000 0.628 251 A CB -0.434 18.585 19.000 0.032 0.000 0.814 251 A HN 0.340 nan 8.150 nan 0.000 0.444 252 K N -1.413 118.970 120.400 -0.028 0.000 2.026 252 K HA -0.148 4.186 4.320 0.023 0.000 0.208 252 K C 1.653 178.154 176.600 -0.165 0.000 1.048 252 K CA 1.683 57.888 56.287 -0.137 0.000 0.929 252 K CB -0.356 31.992 32.500 -0.252 0.000 0.713 252 K HN 0.324 nan 8.250 nan 0.000 0.439 253 F N 1.632 121.543 119.950 -0.066 0.000 2.091 253 F HA -0.209 4.331 4.527 0.022 0.000 0.299 253 F C 2.508 178.277 175.800 -0.052 0.000 1.103 253 F CA 1.831 59.788 58.000 -0.071 0.000 1.228 253 F CB -0.646 38.342 39.000 -0.021 0.000 0.984 253 F HN 0.235 nan 8.300 nan 0.000 0.477 254 E N -0.018 120.285 120.200 0.170 0.000 2.077 254 E HA -0.147 4.217 4.350 0.023 0.000 0.193 254 E C 2.049 178.695 176.600 0.076 0.000 0.989 254 E CA 2.049 58.510 56.400 0.101 0.000 0.800 254 E CB -0.599 29.147 29.700 0.078 0.000 0.746 254 E HN 0.293 nan 8.360 nan 0.000 0.452 255 T N 0.612 115.208 114.554 0.070 0.000 2.746 255 T HA -0.089 4.274 4.350 0.023 0.000 0.267 255 T C 1.942 176.743 174.700 0.169 0.000 1.039 255 T CA 1.494 63.668 62.100 0.122 0.000 1.142 255 T CB -0.278 68.652 68.868 0.103 0.000 0.866 255 T HN 0.155 nan 8.240 nan 0.000 0.444 256 I N 0.649 121.233 120.570 0.023 0.000 2.179 256 I HA -0.152 4.031 4.170 0.023 0.000 0.242 256 I C 2.830 178.985 176.117 0.063 0.000 1.088 256 I CA 1.218 62.504 61.300 -0.023 0.000 1.357 256 I CB -0.374 37.463 38.000 -0.272 0.000 1.051 256 I HN 0.090 nan 8.210 nan 0.000 0.409 257 R N 1.092 121.628 120.500 0.059 0.000 2.091 257 R HA -0.226 4.127 4.340 0.023 0.000 0.238 257 R C 2.388 178.710 176.300 0.037 0.000 1.136 257 R CA 1.781 57.907 56.100 0.043 0.000 0.959 257 R CB -0.307 30.014 30.300 0.035 0.000 0.856 257 R HN 0.402 nan 8.270 nan 0.000 0.437 258 A N 0.453 123.298 122.820 0.042 0.000 1.883 258 A HA -0.200 4.133 4.320 0.023 0.000 0.217 258 A C 1.957 179.506 177.584 -0.059 0.000 1.186 258 A CA 1.522 53.548 52.037 -0.018 0.000 0.624 258 A CB -0.891 18.083 19.000 -0.044 0.000 0.822 258 A HN 0.464 nan 8.150 nan 0.000 0.444 259 H N -0.912 118.164 119.070 0.010 0.000 2.387 259 H HA -0.104 4.465 4.556 0.022 0.000 0.299 259 H C 2.448 177.789 175.328 0.021 0.000 1.090 259 H CA 1.369 57.427 56.048 0.018 0.000 1.332 259 H CB -0.393 29.389 29.762 0.034 0.000 1.386 259 H HN 0.538 nan 8.280 nan 0.000 0.516 260 G N 0.479 109.356 108.800 0.127 0.000 2.408 260 G HA2 -0.183 3.790 3.960 0.023 0.000 0.217 260 G HA3 -0.183 3.790 3.960 0.023 0.000 0.217 260 G C 2.000 176.922 174.900 0.037 0.000 1.150 260 G CA 0.886 46.032 45.100 0.076 0.000 0.776 260 G HN 0.463 nan 8.290 nan 0.000 0.542 261 A N 0.618 123.446 122.820 0.013 0.000 1.908 261 A HA 0.028 4.361 4.320 0.023 0.000 0.218 261 A C 2.337 179.918 177.584 -0.004 0.000 1.181 261 A CA 1.354 53.388 52.037 -0.005 0.000 0.627 261 A CB -0.466 18.524 19.000 -0.017 0.000 0.818 261 A HN 0.336 nan 8.150 nan 0.000 0.445 262 L N -0.829 120.384 121.223 -0.017 0.000 1.994 262 L HA -0.170 4.184 4.340 0.023 0.000 0.208 262 L C 2.665 179.541 176.870 0.011 0.000 1.071 262 L CA 2.479 57.306 54.840 -0.022 0.000 0.745 262 L CB -0.704 41.311 42.059 -0.072 0.000 0.892 262 L HN 0.467 nan 8.230 nan 0.000 0.431 263 R N -0.098 120.424 120.500 0.036 0.000 2.120 263 R HA -0.139 4.215 4.340 0.023 0.000 0.234 263 R C 2.148 178.475 176.300 0.045 0.000 1.123 263 R CA 1.521 57.651 56.100 0.050 0.000 0.975 263 R CB -0.292 30.052 30.300 0.074 0.000 0.866 263 R HN 0.365 nan 8.270 nan 0.000 0.446 264 M N -1.131 118.491 119.600 0.037 0.000 2.619 264 M HA 0.169 4.663 4.480 0.023 0.000 0.251 264 M C 1.064 177.378 176.300 0.024 0.000 1.106 264 M CA 0.999 56.319 55.300 0.033 0.000 1.086 264 M CB 0.467 33.079 32.600 0.020 0.000 1.465 264 M HN 0.468 nan 8.290 nan 0.000 0.506 265 G N 0.185 108.997 108.800 0.020 0.000 2.162 265 G HA2 -0.253 3.721 3.960 0.023 0.000 0.260 265 G HA3 -0.253 3.721 3.960 0.023 0.000 0.260 265 G C 0.596 175.503 174.900 0.011 0.000 0.976 265 G CA 0.007 45.117 45.100 0.017 0.000 0.655 265 G HN 0.328 nan 8.290 nan 0.000 0.533 266 L N 0.442 121.668 121.223 0.006 0.000 2.141 266 L HA 0.340 4.694 4.340 0.023 0.000 0.209 266 L C 1.820 178.693 176.870 0.005 0.000 1.094 266 L CA 1.878 56.719 54.840 0.002 0.000 0.763 266 L CB -0.458 41.596 42.059 -0.008 0.000 0.908 266 L HN 0.728 nan 8.230 nan 0.000 0.437 267 I N -7.202 113.370 120.570 0.004 0.000 2.828 267 I HA 0.544 4.727 4.170 0.023 0.000 0.302 267 I C 0.721 176.845 176.117 0.013 0.000 1.101 267 I CA -0.570 60.736 61.300 0.009 0.000 1.031 267 I CB 1.716 39.718 38.000 0.004 0.000 1.231 267 I HN -0.276 nan 8.210 nan 0.000 0.427 268 K N 2.289 122.708 120.400 0.031 0.000 2.308 268 K HA 0.160 4.494 4.320 0.023 0.000 0.197 268 K C 0.621 177.253 176.600 0.054 0.000 1.049 268 K CA 0.888 57.197 56.287 0.036 0.000 0.991 268 K CB -0.093 32.434 32.500 0.044 0.000 0.836 268 K HN 0.811 nan 8.250 nan 0.000 0.500 269 H N -1.010 118.043 119.070 -0.030 0.000 2.600 269 H HA 0.379 4.938 4.556 0.004 0.000 0.357 269 H C 0.385 175.677 175.328 -0.060 0.000 1.106 269 H CA -0.950 55.075 56.048 -0.038 0.000 1.193 269 H CB 2.088 31.833 29.762 -0.029 0.000 1.594 269 H HN -0.017 nan 8.280 nan 0.000 0.526 270 I N 2.928 123.413 120.570 -0.141 0.000 2.335 270 I HA -0.223 3.961 4.170 0.023 0.000 0.251 270 I C 1.175 177.323 176.117 0.052 0.000 1.129 270 I CA 1.397 62.631 61.300 -0.108 0.000 1.402 270 I CB -0.057 37.778 38.000 -0.274 0.000 1.069 270 I HN 0.565 nan 8.210 nan 0.000 0.424 271 D N 0.370 120.944 120.400 0.290 0.000 2.350 271 D HA -0.144 4.510 4.640 0.023 0.000 0.216 271 D C 1.968 178.294 176.300 0.044 0.000 0.968 271 D CA 0.664 54.746 54.000 0.136 0.000 0.894 271 D CB -0.164 40.688 40.800 0.087 0.000 0.909 271 D HN 0.509 nan 8.370 nan 0.000 0.520 272 E N 0.416 120.649 120.200 0.057 0.000 2.204 272 E HA -0.099 4.265 4.350 0.023 0.000 0.194 272 E C 2.002 178.595 176.600 -0.012 0.000 0.989 272 E CA 0.676 57.079 56.400 0.006 0.000 0.824 272 E CB 0.032 29.744 29.700 0.019 0.000 0.756 272 E HN 0.218 nan 8.360 nan 0.000 0.477 273 A N 1.399 124.214 122.820 -0.009 0.000 1.972 273 A HA -0.121 4.212 4.320 0.023 0.000 0.219 273 A C 2.360 179.931 177.584 -0.022 0.000 1.169 273 A CA 1.498 53.525 52.037 -0.017 0.000 0.635 273 A CB -0.438 18.550 19.000 -0.019 0.000 0.810 273 A HN 0.297 nan 8.150 nan 0.000 0.446 274 A N -0.864 121.942 122.820 -0.025 0.000 1.972 274 A HA 0.175 4.509 4.320 0.023 0.000 0.219 274 A C 2.255 179.801 177.584 -0.063 0.000 1.169 274 A CA 2.068 54.085 52.037 -0.033 0.000 0.635 274 A CB -0.785 18.198 19.000 -0.028 0.000 0.810 274 A HN 0.963 nan 8.150 nan 0.000 0.446 275 S N -1.416 114.235 115.700 -0.082 0.000 2.572 275 S HA 0.347 4.831 4.470 0.023 0.000 0.228 275 S C 1.015 175.525 174.600 -0.150 0.000 0.963 275 S CA -0.206 57.908 58.200 -0.144 0.000 0.939 275 S CB 0.007 63.115 63.200 -0.153 0.000 0.804 275 S HN 0.372 nan 8.310 nan 0.000 0.480 276 R N 1.267 121.721 120.500 -0.077 0.000 2.629 276 R HA 0.220 4.574 4.340 0.023 0.000 0.277 276 R C -0.227 176.072 176.300 -0.002 0.000 1.637 276 R CA -0.241 55.839 56.100 -0.033 0.000 1.663 276 R CB 0.003 30.296 30.300 -0.012 0.000 1.228 276 R HN 0.163 nan 8.270 nan 0.000 0.632 277 Q N 0.022 119.826 119.800 0.007 0.000 2.389 277 Q HA -0.086 4.267 4.340 0.023 0.000 0.204 277 Q C 1.013 177.074 176.000 0.101 0.000 0.944 277 Q CA 0.868 56.691 55.803 0.033 0.000 0.908 277 Q CB 0.246 28.992 28.738 0.014 0.000 1.002 277 Q HN 0.575 nan 8.270 nan 0.000 0.493 278 H N 0.989 120.061 119.070 0.002 0.000 2.415 278 H HA 0.027 4.597 4.556 0.022 0.000 0.297 278 H C 0.214 175.535 175.328 -0.012 0.000 1.048 278 H CA 1.432 57.486 56.048 0.011 0.000 1.365 278 H CB 0.418 30.205 29.762 0.042 0.000 1.421 278 H HN 0.164 nan 8.280 nan 0.000 0.533 279 T N -1.405 113.130 114.554 -0.032 0.000 2.909 279 T HA 0.481 4.845 4.350 0.023 0.000 0.299 279 T C -3.025 171.642 174.700 -0.055 0.000 1.073 279 T CA -2.121 59.913 62.100 -0.108 0.000 0.999 279 T CB 3.090 71.881 68.868 -0.127 0.000 1.098 279 T HN -0.067 nan 8.240 nan 0.000 0.477 280 P HA 0.369 nan 4.420 nan 0.000 0.276 280 P C -0.759 176.464 177.300 -0.128 0.000 1.261 280 P CA -0.632 62.401 63.100 -0.112 0.000 0.800 280 P CB 0.649 32.292 31.700 -0.095 0.000 1.066 281 K N 0.831 121.119 120.400 -0.186 0.000 2.118 281 K HA 0.474 4.808 4.320 0.023 0.000 0.264 281 K C 0.104 176.571 176.600 -0.221 0.000 1.000 281 K CA -0.673 55.493 56.287 -0.201 0.000 0.929 281 K CB 0.685 33.028 32.500 -0.261 0.000 1.021 281 K HN 0.551 nan 8.250 nan 0.000 0.463 282 I N 0.222 120.678 120.570 -0.190 0.000 2.509 282 I HA 0.530 4.714 4.170 0.023 0.000 0.293 282 I C -1.244 174.758 176.117 -0.192 0.000 1.020 282 I CA -0.463 60.737 61.300 -0.165 0.000 1.088 282 I CB 1.685 39.668 38.000 -0.029 0.000 1.267 282 I HN 0.687 nan 8.210 nan 0.000 0.430 283 A N 6.176 128.893 122.820 -0.172 0.000 2.556 283 A HA 0.809 5.143 4.320 0.023 0.000 0.294 283 A C -1.518 176.180 177.584 0.191 0.000 1.091 283 A CA -0.511 51.460 52.037 -0.110 0.000 0.704 283 A CB 1.322 20.171 19.000 -0.252 0.000 1.300 283 A HN 0.686 nan 8.150 nan 0.000 0.406 284 F N 0.059 120.051 119.950 0.070 0.000 2.546 284 F HA 0.830 5.370 4.527 0.023 0.000 0.320 284 F C -0.234 175.643 175.800 0.128 0.000 1.076 284 F CA -1.189 56.903 58.000 0.154 0.000 0.928 284 F CB 1.640 40.767 39.000 0.211 0.000 1.189 284 F HN 0.637 nan 8.300 nan 0.000 0.465 285 V N -0.141 119.939 119.914 0.276 0.000 3.001 285 V HA 1.051 5.184 4.120 0.023 0.000 0.314 285 V C -0.776 175.408 176.094 0.150 0.000 1.099 285 V CA -0.682 61.688 62.300 0.118 0.000 0.989 285 V CB 1.045 32.890 31.823 0.038 0.000 1.040 285 V HN 1.633 nan 8.190 nan 0.000 0.434 286 A N 3.096 125.969 122.820 0.088 0.000 2.612 286 A HA 0.968 5.302 4.320 0.023 0.000 0.293 286 A C -3.273 174.346 177.584 0.059 0.000 1.075 286 A CA -1.583 50.510 52.037 0.092 0.000 0.680 286 A CB 1.536 20.610 19.000 0.122 0.000 1.279 286 A HN 0.724 nan 8.150 nan 0.000 0.411 287 P HA 0.276 nan 4.420 nan 0.000 0.270 287 P C -2.540 174.795 177.300 0.058 0.000 1.227 287 P CA -0.591 62.536 63.100 0.047 0.000 0.788 287 P CB -0.414 31.312 31.700 0.043 0.000 0.926 288 P HA 0.104 nan 4.420 nan 0.000 0.265 288 P C -0.514 176.835 177.300 0.082 0.000 1.193 288 P CA 0.696 63.840 63.100 0.073 0.000 0.765 288 P CB 0.258 31.990 31.700 0.054 0.000 0.823 289 K N 1.569 122.041 120.400 0.119 0.000 2.542 289 K HA 0.391 4.725 4.320 0.023 0.000 0.259 289 K C -0.848 175.873 176.600 0.203 0.000 0.932 289 K CA -0.543 55.820 56.287 0.126 0.000 0.820 289 K CB 1.388 33.955 32.500 0.112 0.000 1.345 289 K HN 0.255 nan 8.250 nan 0.000 0.432 290 S N 2.294 118.078 115.700 0.139 0.000 2.562 290 S HA 0.311 4.795 4.470 0.023 0.000 0.281 290 S C -0.952 173.782 174.600 0.223 0.000 1.333 290 S CA -0.166 58.098 58.200 0.106 0.000 1.052 290 S CB 0.011 63.229 63.200 0.029 0.000 0.884 290 S HN 0.507 nan 8.310 nan 0.000 0.506 291 Y N -1.673 118.623 120.300 -0.007 0.000 2.656 291 Y HA 0.715 5.279 4.550 0.024 0.000 0.334 291 Y C -0.845 175.045 175.900 -0.016 0.000 1.179 291 Y CA -1.703 56.395 58.100 -0.003 0.000 1.050 291 Y CB 0.550 39.013 38.460 0.005 0.000 1.308 291 Y HN 0.606 nan 8.280 nan 0.000 0.456 292 A N 2.189 125.057 122.820 0.081 0.000 2.320 292 A HA 0.589 4.923 4.320 0.023 0.000 0.287 292 A C 0.332 177.977 177.584 0.102 0.000 1.181 292 A CA -0.008 52.026 52.037 -0.005 0.000 0.831 292 A CB -0.219 18.796 19.000 0.025 0.000 1.102 292 A HN 1.112 nan 8.150 nan 0.000 0.513 293 S N 1.971 117.654 115.700 -0.027 0.000 2.617 293 S HA 0.199 4.683 4.470 0.023 0.000 0.259 293 S C 1.396 176.038 174.600 0.071 0.000 1.301 293 S CA 0.134 58.383 58.200 0.082 0.000 0.984 293 S CB 0.550 63.730 63.200 -0.034 0.000 0.954 293 S HN 1.526 nan 8.310 nan 0.000 0.572 294 S N 0.370 116.119 115.700 0.082 0.000 2.442 294 S HA -0.126 4.358 4.470 0.023 0.000 0.236 294 S C 1.730 176.345 174.600 0.025 0.000 1.007 294 S CA 0.997 59.233 58.200 0.059 0.000 0.965 294 S CB -1.154 62.091 63.200 0.074 0.000 0.773 294 S HN 1.074 nan 8.310 nan 0.000 0.504 295 S N 0.034 115.736 115.700 0.004 0.000 2.558 295 S HA 0.486 4.969 4.470 0.023 0.000 0.217 295 S C 1.639 176.221 174.600 -0.030 0.000 0.975 295 S CA 0.454 58.640 58.200 -0.023 0.000 0.912 295 S CB -0.324 62.849 63.200 -0.045 0.000 0.776 295 S HN 1.349 nan 8.310 nan 0.000 0.526 296 G N 1.111 109.897 108.800 -0.024 0.000 2.213 296 G HA2 -0.233 3.741 3.960 0.023 0.000 0.236 296 G HA3 -0.233 3.741 3.960 0.023 0.000 0.236 296 G C -0.030 174.840 174.900 -0.051 0.000 0.991 296 G CA -0.098 44.985 45.100 -0.028 0.000 0.629 296 G HN 0.546 nan 8.290 nan 0.000 0.517 297 K N 1.616 121.971 120.400 -0.075 0.000 2.350 297 K HA 0.401 4.735 4.320 0.023 0.000 0.279 297 K C 0.060 176.568 176.600 -0.153 0.000 1.027 297 K CA 0.237 56.460 56.287 -0.106 0.000 0.969 297 K CB 0.608 33.036 32.500 -0.119 0.000 0.954 297 K HN 0.132 nan 8.250 nan 0.000 0.474 298 T N 2.400 116.863 114.554 -0.151 0.000 2.779 298 T HA 0.111 4.475 4.350 0.023 0.000 0.296 298 T C 0.020 174.553 174.700 -0.278 0.000 0.938 298 T CA -0.512 61.469 62.100 -0.198 0.000 1.119 298 T CB 0.558 69.350 68.868 -0.127 0.000 0.891 298 T HN 0.158 nan 8.240 nan 0.000 0.526 299 V N 3.827 123.452 119.914 -0.481 0.000 2.348 299 V HA 0.524 4.657 4.120 0.023 0.000 0.270 299 V C 0.693 176.585 176.094 -0.338 0.000 1.037 299 V CA -0.951 61.047 62.300 -0.504 0.000 0.872 299 V CB 0.540 31.814 31.823 -0.915 0.000 1.002 299 V HN 1.076 nan 8.190 nan 0.000 0.464 300 A N 4.289 126.998 122.820 -0.184 0.000 2.351 300 A HA 0.690 5.023 4.320 0.023 0.000 0.257 300 A C 1.570 179.124 177.584 -0.051 0.000 1.087 300 A CA 0.270 52.249 52.037 -0.096 0.000 0.798 300 A CB 0.685 19.642 19.000 -0.071 0.000 1.033 300 A HN 1.190 nan 8.150 nan 0.000 0.488 301 A N 0.766 123.583 122.820 -0.005 0.000 1.948 301 A HA -0.147 4.186 4.320 0.023 0.000 0.220 301 A C 1.599 179.189 177.584 0.009 0.000 1.177 301 A CA 2.255 54.307 52.037 0.025 0.000 0.636 301 A CB -0.564 18.456 19.000 0.034 0.000 0.815 301 A HN 0.847 nan 8.150 nan 0.000 0.449 302 E N 0.356 120.552 120.200 -0.007 0.000 2.347 302 E HA -0.072 4.291 4.350 0.023 0.000 0.196 302 E C 1.001 177.590 176.600 -0.020 0.000 1.008 302 E CA 0.942 57.335 56.400 -0.010 0.000 0.852 302 E CB -0.161 29.530 29.700 -0.014 0.000 0.783 302 E HN 0.560 nan 8.360 nan 0.000 0.505 303 D N -0.288 120.091 120.400 -0.035 0.000 2.317 303 D HA -0.033 4.621 4.640 0.023 0.000 0.211 303 D C 0.503 176.778 176.300 -0.041 0.000 0.966 303 D CA 0.508 54.476 54.000 -0.052 0.000 0.876 303 D CB 0.309 41.055 40.800 -0.090 0.000 0.927 303 D HN 0.145 nan 8.370 nan 0.000 0.519 304 V N -2.735 117.172 119.914 -0.012 0.000 3.040 304 V HA 0.415 4.548 4.120 0.023 0.000 0.312 304 V C 0.165 176.276 176.094 0.029 0.000 1.115 304 V CA -0.820 61.486 62.300 0.011 0.000 0.998 304 V CB 2.699 34.549 31.823 0.044 0.000 1.042 304 V HN -0.306 nan 8.190 nan 0.000 0.433 305 D N 1.411 121.836 120.400 0.041 0.000 2.327 305 D HA 0.267 4.921 4.640 0.023 0.000 0.205 305 D C 0.413 176.740 176.300 0.045 0.000 0.989 305 D CA 1.487 55.509 54.000 0.037 0.000 0.873 305 D CB 1.051 41.869 40.800 0.032 0.000 0.955 305 D HN 0.732 nan 8.370 nan 0.000 0.515 306 L N -3.077 118.190 121.223 0.074 0.000 2.940 306 L HA 0.439 4.793 4.340 0.023 0.000 0.270 306 L C -1.963 174.973 176.870 0.109 0.000 1.030 306 L CA -1.088 53.794 54.840 0.069 0.000 0.928 306 L CB 1.575 43.651 42.059 0.029 0.000 1.506 306 L HN -0.350 nan 8.230 nan 0.000 0.405 307 L N 1.765 123.032 121.223 0.074 0.000 2.317 307 L HA 0.843 5.197 4.340 0.023 0.000 0.281 307 L C -0.881 175.989 176.870 0.000 0.000 1.024 307 L CA -1.049 53.823 54.840 0.053 0.000 0.810 307 L CB 1.895 43.947 42.059 -0.011 0.000 1.240 307 L HN 0.410 nan 8.230 nan 0.000 0.427 308 V N 2.556 122.470 119.914 0.000 0.000 2.623 308 V HA 0.542 4.675 4.120 0.023 0.000 0.304 308 V C -0.528 175.422 176.094 -0.239 0.000 1.054 308 V CA -0.738 61.476 62.300 -0.144 0.000 0.882 308 V CB 2.056 33.745 31.823 -0.223 0.000 1.002 308 V HN 0.627 nan 8.190 nan 0.000 0.424 309 R N 2.313 122.458 120.500 -0.592 0.000 2.637 309 R HA 0.925 5.279 4.340 0.023 0.000 0.291 309 R C -0.458 175.454 176.300 -0.647 0.000 0.963 309 R CA -0.222 55.442 56.100 -0.727 0.000 0.901 309 R CB 2.021 31.529 30.300 -1.319 0.000 1.160 309 R HN 1.012 nan 8.270 nan 0.000 0.457 310 A N 2.574 125.169 122.820 -0.376 0.000 2.454 310 A HA 0.724 5.058 4.320 0.023 0.000 0.302 310 A C -1.488 175.971 177.584 -0.208 0.000 1.079 310 A CA -0.624 51.239 52.037 -0.290 0.000 0.731 310 A CB 1.063 19.898 19.000 -0.275 0.000 1.299 310 A HN 0.458 nan 8.150 nan 0.000 0.413 311 L N 0.957 122.049 121.223 -0.218 0.000 2.343 311 L HA 0.685 5.038 4.340 0.023 0.000 0.275 311 L C 0.627 177.450 176.870 -0.078 0.000 1.056 311 L CA 0.140 54.880 54.840 -0.167 0.000 0.804 311 L CB 1.904 43.812 42.059 -0.251 0.000 1.203 311 L HN 0.643 nan 8.230 nan 0.000 0.440 312 S N 3.223 118.928 115.700 0.008 0.000 2.707 312 S HA 0.530 5.014 4.470 0.023 0.000 0.303 312 S C -0.048 174.592 174.600 0.067 0.000 1.132 312 S CA -0.472 57.772 58.200 0.073 0.000 1.046 312 S CB 0.301 63.637 63.200 0.226 0.000 1.004 312 S HN 0.570 nan 8.310 nan 0.000 0.483 313 M N 3.808 123.446 119.600 0.064 0.000 2.302 313 M HA -0.156 4.338 4.480 0.023 0.000 0.200 313 M C 1.001 177.318 176.300 0.029 0.000 0.366 313 M CA 1.532 56.861 55.300 0.049 0.000 0.440 313 M CB -1.576 31.052 32.600 0.047 0.000 1.475 313 M HN 1.552 nan 8.290 nan 0.000 0.905 314 G N -1.622 107.188 108.800 0.017 0.000 2.176 314 G HA2 -0.258 3.716 3.960 0.023 0.000 0.253 314 G HA3 -0.258 3.716 3.960 0.023 0.000 0.253 314 G C 0.203 175.109 174.900 0.011 0.000 0.979 314 G CA 0.403 45.513 45.100 0.017 0.000 0.641 314 G HN 0.451 nan 8.290 nan 0.000 0.530 315 K N -0.531 119.868 120.400 -0.002 0.000 2.435 315 K HA 0.580 4.914 4.320 0.023 0.000 0.251 315 K C -0.364 176.218 176.600 -0.030 0.000 0.954 315 K CA -1.225 55.059 56.287 -0.005 0.000 0.820 315 K CB 2.372 34.880 32.500 0.013 0.000 1.292 315 K HN 0.233 nan 8.250 nan 0.000 0.436 316 L N 3.388 124.585 121.223 -0.044 0.000 2.513 316 L HA 0.010 4.364 4.340 0.023 0.000 0.272 316 L C 0.542 177.418 176.870 0.010 0.000 1.187 316 L CA 0.514 55.324 54.840 -0.051 0.000 0.895 316 L CB -0.175 41.860 42.059 -0.041 0.000 1.147 316 L HN 0.449 nan 8.230 nan 0.000 0.483 317 H N 4.873 123.898 119.070 -0.074 0.000 2.815 317 H HA 0.008 4.577 4.556 0.023 0.000 0.350 317 H C 0.921 176.240 175.328 -0.015 0.000 1.080 317 H CA 0.610 56.640 56.048 -0.031 0.000 1.433 317 H CB 0.763 30.467 29.762 -0.096 0.000 1.432 317 H HN 0.889 nan 8.280 nan 0.000 0.592 318 H N 2.711 121.519 119.070 -0.435 0.000 2.491 318 H HA 0.059 4.629 4.556 0.023 0.000 0.290 318 H C 0.132 175.455 175.328 -0.009 0.000 1.050 318 H CA 0.952 56.881 56.048 -0.198 0.000 1.309 318 H CB 0.273 29.891 29.762 -0.240 0.000 1.392 318 H HN 0.536 nan 8.280 nan 0.000 0.554 319 A N 0.569 123.125 122.820 -0.439 0.000 2.497 319 A HA 0.583 4.917 4.320 0.023 0.000 0.186 319 A C -0.678 176.765 177.584 -0.235 0.000 1.242 319 A CA 0.030 51.879 52.037 -0.313 0.000 1.625 319 A CB 0.787 19.443 19.000 -0.573 0.000 2.054 319 A HN 0.252 nan 8.150 nan 0.000 0.753 320 M N 0.100 119.446 119.600 -0.423 0.000 2.371 320 M HA 0.709 5.203 4.480 0.023 0.000 0.287 320 M C -1.731 174.295 176.300 -0.457 0.000 1.149 320 M CA -0.552 54.529 55.300 -0.364 0.000 0.929 320 M CB 1.364 33.898 32.600 -0.110 0.000 1.683 320 M HN 0.544 nan 8.290 nan 0.000 0.470 321 M N 2.972 122.186 119.600 -0.643 0.000 2.245 321 M HA 0.327 4.821 4.480 0.023 0.000 0.344 321 M C 1.473 177.621 176.300 -0.255 0.000 1.170 321 M CA 0.863 55.880 55.300 -0.472 0.000 1.135 321 M CB 0.373 32.712 32.600 -0.435 0.000 1.574 321 M HN 0.885 nan 8.290 nan 0.000 0.452 322 G N 0.512 109.212 108.800 -0.167 0.000 2.422 322 G HA2 -0.212 3.761 3.960 0.023 0.000 0.218 322 G HA3 -0.212 3.761 3.960 0.023 0.000 0.218 322 G C 1.458 176.214 174.900 -0.239 0.000 1.146 322 G CA 1.269 46.297 45.100 -0.120 0.000 0.769 322 G HN 0.828 nan 8.290 nan 0.000 0.547 323 T N -0.356 114.056 114.554 -0.236 0.000 2.788 323 T HA 0.122 4.486 4.350 0.023 0.000 0.268 323 T C 2.575 177.108 174.700 -0.279 0.000 1.044 323 T CA 1.702 63.631 62.100 -0.286 0.000 1.139 323 T CB -0.425 68.313 68.868 -0.216 0.000 0.867 323 T HN 0.334 nan 8.240 nan 0.000 0.454 324 A N 1.875 124.541 122.820 -0.256 0.000 1.933 324 A HA 0.353 4.687 4.320 0.023 0.000 0.218 324 A C 2.806 180.259 177.584 -0.219 0.000 1.175 324 A CA 1.733 53.625 52.037 -0.241 0.000 0.628 324 A CB -1.330 17.500 19.000 -0.282 0.000 0.814 324 A HN 0.748 nan 8.150 nan 0.000 0.444 325 A N -0.494 122.201 122.820 -0.207 0.000 1.933 325 A HA 0.002 4.336 4.320 0.023 0.000 0.218 325 A C 2.195 179.682 177.584 -0.162 0.000 1.175 325 A CA 1.735 53.695 52.037 -0.129 0.000 0.628 325 A CB -0.838 18.212 19.000 0.082 0.000 0.814 325 A HN 0.378 nan 8.150 nan 0.000 0.444 326 V N -0.196 119.548 119.914 -0.284 0.000 2.343 326 V HA -0.248 3.886 4.120 0.023 0.000 0.247 326 V C 3.038 179.025 176.094 -0.179 0.000 1.051 326 V CA 1.924 64.035 62.300 -0.315 0.000 1.036 326 V CB -1.204 30.285 31.823 -0.558 0.000 0.654 326 V HN 0.613 nan 8.190 nan 0.000 0.451 327 A N -0.173 122.565 122.820 -0.137 0.000 1.933 327 A HA -0.149 4.185 4.320 0.023 0.000 0.218 327 A C 2.174 179.777 177.584 0.031 0.000 1.175 327 A CA 1.796 53.829 52.037 -0.006 0.000 0.628 327 A CB -0.501 18.530 19.000 0.053 0.000 0.814 327 A HN 0.508 nan 8.150 nan 0.000 0.444 328 I N -0.360 120.177 120.570 -0.055 0.000 2.142 328 I HA -0.187 3.997 4.170 0.023 0.000 0.240 328 I C 2.747 178.732 176.117 -0.220 0.000 1.078 328 I CA 1.212 62.341 61.300 -0.286 0.000 1.343 328 I CB -0.658 37.037 38.000 -0.508 0.000 1.046 328 I HN 0.380 nan 8.210 nan 0.000 0.405 329 G N 0.086 108.811 108.800 -0.125 0.000 2.446 329 G HA2 -0.229 3.745 3.960 0.023 0.000 0.217 329 G HA3 -0.229 3.745 3.960 0.023 0.000 0.217 329 G C 1.665 176.514 174.900 -0.084 0.000 1.168 329 G CA 1.507 46.569 45.100 -0.064 0.000 0.771 329 G HN 0.302 nan 8.290 nan 0.000 0.551 330 T N 1.647 116.148 114.554 -0.089 0.000 2.737 330 T HA 0.065 4.429 4.350 0.023 0.000 0.265 330 T C 2.826 177.473 174.700 -0.090 0.000 1.038 330 T CA 1.466 63.517 62.100 -0.082 0.000 1.144 330 T CB -0.395 68.422 68.868 -0.085 0.000 0.866 330 T HN 0.362 nan 8.240 nan 0.000 0.434 331 A N 1.496 124.254 122.820 -0.104 0.000 1.933 331 A HA 0.169 4.502 4.320 0.023 0.000 0.218 331 A C 2.609 180.112 177.584 -0.136 0.000 1.175 331 A CA 1.736 53.721 52.037 -0.086 0.000 0.628 331 A CB -1.023 17.857 19.000 -0.200 0.000 0.814 331 A HN 0.505 nan 8.150 nan 0.000 0.444 332 A N -0.420 122.293 122.820 -0.179 0.000 2.019 332 A HA 0.233 4.566 4.320 0.023 0.000 0.219 332 A C 2.266 179.753 177.584 -0.162 0.000 1.164 332 A CA 1.708 53.648 52.037 -0.162 0.000 0.644 332 A CB -0.651 18.269 19.000 -0.133 0.000 0.805 332 A HN 1.035 nan 8.150 nan 0.000 0.449 333 A N -0.946 121.767 122.820 -0.178 0.000 2.169 333 A HA 0.322 4.656 4.320 0.023 0.000 0.212 333 A C 0.571 177.877 177.584 -0.463 0.000 1.153 333 A CA 0.266 52.146 52.037 -0.261 0.000 0.756 333 A CB -0.070 18.806 19.000 -0.207 0.000 0.813 333 A HN 0.296 nan 8.150 nan 0.000 0.471 334 I N 1.133 121.495 120.570 -0.347 0.000 2.307 334 I HA 0.279 4.462 4.170 0.023 0.000 0.287 334 I C -2.816 173.136 176.117 -0.275 0.000 1.054 334 I CA -3.290 57.756 61.300 -0.423 0.000 1.218 334 I CB 0.351 38.317 38.000 -0.056 0.000 1.398 334 I HN -0.097 nan 8.210 nan 0.000 0.475 335 P HA 0.156 nan 4.420 nan 0.000 0.261 335 P C 1.008 178.274 177.300 -0.057 0.000 1.183 335 P CA 0.855 63.892 63.100 -0.105 0.000 0.761 335 P CB 0.634 32.335 31.700 0.002 0.000 0.785 336 G N 1.616 110.381 108.800 -0.058 0.000 2.238 336 G HA2 -0.214 3.760 3.960 0.023 0.000 0.217 336 G HA3 -0.214 3.760 3.960 0.023 0.000 0.217 336 G C 0.419 175.275 174.900 -0.072 0.000 0.996 336 G CA 0.153 45.220 45.100 -0.054 0.000 0.632 336 G HN 0.779 nan 8.290 nan 0.000 0.503 337 T N -0.227 114.276 114.554 -0.084 0.000 2.802 337 T HA 0.556 4.920 4.350 0.023 0.000 0.305 337 T C 1.826 176.495 174.700 -0.051 0.000 1.053 337 T CA 0.191 62.257 62.100 -0.057 0.000 1.058 337 T CB 1.012 69.877 68.868 -0.004 0.000 0.988 337 T HN 0.333 nan 8.240 nan 0.000 0.539 338 L N 1.356 122.565 121.223 -0.024 0.000 2.141 338 L HA -0.067 4.287 4.340 0.023 0.000 0.209 338 L C 2.829 179.642 176.870 -0.095 0.000 1.094 338 L CA 0.656 55.484 54.840 -0.020 0.000 0.763 338 L CB -0.684 41.406 42.059 0.052 0.000 0.908 338 L HN 0.602 nan 8.230 nan 0.000 0.437 339 V N 0.103 119.883 119.914 -0.223 0.000 2.307 339 V HA -0.293 3.841 4.120 0.023 0.000 0.245 339 V C 2.367 178.344 176.094 -0.194 0.000 1.045 339 V CA 2.088 64.188 62.300 -0.334 0.000 1.024 339 V CB -0.788 30.659 31.823 -0.626 0.000 0.651 339 V HN 0.590 nan 8.190 nan 0.000 0.449 340 N N 0.465 119.070 118.700 -0.158 0.000 2.104 340 N HA -0.185 4.569 4.740 0.023 0.000 0.190 340 N C 1.877 177.341 175.510 -0.075 0.000 1.024 340 N CA 1.765 54.747 53.050 -0.113 0.000 0.853 340 N CB -0.095 38.325 38.487 -0.111 0.000 1.008 340 N HN 0.460 nan 8.380 nan 0.000 0.424 341 L N 0.692 121.878 121.223 -0.061 0.000 2.093 341 L HA -0.054 4.300 4.340 0.023 0.000 0.208 341 L C 2.742 179.598 176.870 -0.023 0.000 1.085 341 L CA 1.022 55.843 54.840 -0.033 0.000 0.755 341 L CB -0.538 41.509 42.059 -0.019 0.000 0.904 341 L HN 0.159 nan 8.230 nan 0.000 0.435 342 A N 0.206 123.008 122.820 -0.030 0.000 2.024 342 A HA -0.135 4.199 4.320 0.023 0.000 0.220 342 A C 2.260 179.838 177.584 -0.010 0.000 1.164 342 A CA 1.702 53.731 52.037 -0.012 0.000 0.643 342 A CB -0.525 18.463 19.000 -0.020 0.000 0.806 342 A HN 0.402 nan 8.150 nan 0.000 0.451 343 A N -2.158 120.646 122.820 -0.028 0.000 2.278 343 A HA 0.443 4.777 4.320 0.023 0.000 0.212 343 A C 1.646 179.222 177.584 -0.013 0.000 1.213 343 A CA 1.097 53.123 52.037 -0.018 0.000 0.840 343 A CB -0.766 18.214 19.000 -0.034 0.000 0.866 343 A HN 1.811 nan 8.150 nan 0.000 0.489 344 G N -2.465 106.328 108.800 -0.012 0.000 2.195 344 G HA2 0.267 4.241 3.960 0.023 0.000 0.224 344 G HA3 0.267 4.241 3.960 0.023 0.000 0.224 344 G C 1.343 176.237 174.900 -0.010 0.000 0.990 344 G CA 0.336 45.432 45.100 -0.006 0.000 0.639 344 G HN 2.367 nan 8.290 nan 0.000 0.514 345 G N -0.993 107.794 108.800 -0.022 0.000 2.829 345 G HA2 0.487 4.461 3.960 0.023 0.000 0.628 345 G HA3 0.487 4.461 3.960 0.023 0.000 0.628 345 G C 1.247 176.134 174.900 -0.022 0.000 1.412 345 G CA 1.070 46.156 45.100 -0.024 0.000 0.864 345 G HN 2.706 nan 8.290 nan 0.000 0.544 346 G N -0.950 107.840 108.800 -0.018 0.000 2.746 346 G HA2 0.267 4.240 3.960 0.023 0.000 0.685 346 G HA3 0.267 4.240 3.960 0.023 0.000 0.685 346 G C -0.128 174.750 174.900 -0.036 0.000 1.350 346 G CA 0.466 45.562 45.100 -0.007 0.000 0.837 346 G HN 1.409 nan 8.290 nan 0.000 0.564 347 E N 0.468 120.658 120.200 -0.018 0.000 2.413 347 E HA 0.388 4.752 4.350 0.023 0.000 0.263 347 E C 0.168 176.729 176.600 -0.066 0.000 1.015 347 E CA 0.464 56.826 56.400 -0.063 0.000 0.916 347 E CB 0.507 30.218 29.700 0.019 0.000 0.947 347 E HN 0.458 nan 8.360 nan 0.000 0.440 348 K N 2.063 122.397 120.400 -0.111 0.000 2.553 348 K HA 0.155 4.489 4.320 0.023 0.000 0.250 348 K C -0.285 176.268 176.600 -0.079 0.000 0.953 348 K CA -0.355 55.886 56.287 -0.076 0.000 0.800 348 K CB 1.758 34.211 32.500 -0.079 0.000 1.243 348 K HN 0.399 nan 8.250 nan 0.000 0.435 349 E N 0.819 120.997 120.200 -0.037 0.000 2.452 349 E HA 0.155 4.518 4.350 0.023 0.000 0.197 349 E C -0.168 176.428 176.600 -0.007 0.000 1.022 349 E CA -0.077 56.312 56.400 -0.020 0.000 0.890 349 E CB 0.926 30.629 29.700 0.004 0.000 0.918 349 E HN 0.541 nan 8.360 nan 0.000 0.496 350 A N 0.622 123.439 122.820 -0.006 0.000 2.608 350 A HA 0.556 4.889 4.320 0.023 0.000 0.292 350 A C -1.253 176.341 177.584 0.016 0.000 1.066 350 A CA -0.742 51.303 52.037 0.013 0.000 0.676 350 A CB 1.488 20.502 19.000 0.024 0.000 1.277 350 A HN 0.057 nan 8.150 nan 0.000 0.413 351 V N -1.494 118.447 119.914 0.044 0.000 2.971 351 V HA 0.859 4.993 4.120 0.023 0.000 0.309 351 V C -0.530 175.624 176.094 0.099 0.000 1.130 351 V CA -0.900 61.437 62.300 0.063 0.000 0.964 351 V CB 1.761 33.621 31.823 0.062 0.000 1.029 351 V HN 1.145 nan 8.190 nan 0.000 0.427 352 R N 3.002 123.540 120.500 0.063 0.000 2.255 352 R HA 0.699 5.053 4.340 0.023 0.000 0.326 352 R C -1.111 175.229 176.300 0.066 0.000 0.986 352 R CA -0.527 55.578 56.100 0.007 0.000 0.847 352 R CB 1.175 31.450 30.300 -0.041 0.000 1.111 352 R HN 0.871 nan 8.270 nan 0.000 0.452 353 F N 1.014 120.973 119.950 0.014 0.000 2.507 353 F HA 0.727 5.268 4.527 0.024 0.000 0.327 353 F C 0.091 175.910 175.800 0.031 0.000 1.068 353 F CA -1.332 56.679 58.000 0.018 0.000 0.965 353 F CB 1.354 40.359 39.000 0.009 0.000 1.192 353 F HN 0.467 nan 8.300 nan 0.000 0.476 354 G N 1.260 110.170 108.800 0.183 0.000 2.319 354 G HA2 0.510 4.483 3.960 0.023 0.000 0.308 354 G HA3 0.510 4.483 3.960 0.023 0.000 0.308 354 G C -1.272 173.743 174.900 0.192 0.000 1.117 354 G CA -0.476 44.707 45.100 0.138 0.000 0.903 354 G HN 1.043 nan 8.290 nan 0.000 0.436 355 H N 0.903 120.081 119.070 0.180 0.000 2.713 355 H HA 0.609 5.179 4.556 0.023 0.000 0.340 355 H C -2.155 173.225 175.328 0.087 0.000 1.271 355 H CA -2.422 53.688 56.048 0.103 0.000 1.306 355 H CB 0.881 30.734 29.762 0.152 0.000 1.839 355 H HN 0.140 nan 8.280 nan 0.000 0.627 356 P HA -0.106 nan 4.420 nan 0.000 0.219 356 P C 0.653 178.074 177.300 0.201 0.000 1.146 356 P CA 1.764 64.957 63.100 0.155 0.000 0.808 356 P CB 0.174 31.933 31.700 0.098 0.000 0.779 357 S N -1.994 113.881 115.700 0.290 0.000 2.556 357 S HA 0.438 4.922 4.470 0.023 0.000 0.216 357 S C 0.996 175.571 174.600 -0.042 0.000 0.970 357 S CA 0.510 58.811 58.200 0.169 0.000 0.912 357 S CB 0.125 63.474 63.200 0.249 0.000 0.790 357 S HN 0.362 nan 8.310 nan 0.000 0.504 358 G N 1.130 109.718 108.800 -0.353 0.000 2.295 358 G HA2 0.126 4.100 3.960 0.023 0.000 0.155 358 G HA3 0.126 4.100 3.960 0.023 0.000 0.155 358 G C -0.530 173.930 174.900 -0.733 0.000 1.307 358 G CA -0.202 44.642 45.100 -0.428 0.000 1.140 358 G HN 0.564 nan 8.290 nan 0.000 0.470 359 T N -1.905 112.334 114.554 -0.525 0.000 2.901 359 T HA 0.811 5.175 4.350 0.023 0.000 0.293 359 T C -1.237 173.255 174.700 -0.346 0.000 1.084 359 T CA -0.298 61.531 62.100 -0.452 0.000 1.008 359 T CB 2.170 70.870 68.868 -0.280 0.000 1.170 359 T HN 1.871 nan 8.240 nan 0.000 0.509 360 L N 0.462 121.353 121.223 -0.553 0.000 2.482 360 L HA 0.670 5.024 4.340 0.023 0.000 0.263 360 L C -0.723 175.898 176.870 -0.416 0.000 0.957 360 L CA -0.698 53.877 54.840 -0.441 0.000 0.836 360 L CB 2.278 44.077 42.059 -0.433 0.000 1.324 360 L HN 0.920 nan 8.230 nan 0.000 0.406 361 R N 3.436 123.856 120.500 -0.134 0.000 2.265 361 R HA 0.801 5.155 4.340 0.023 0.000 0.319 361 R C -1.682 174.657 176.300 0.064 0.000 1.006 361 R CA -0.500 55.587 56.100 -0.020 0.000 0.880 361 R CB 1.317 31.622 30.300 0.008 0.000 1.077 361 R HN 0.572 nan 8.270 nan 0.000 0.454 362 V N 3.090 123.075 119.914 0.118 0.000 2.604 362 V HA 0.559 4.693 4.120 0.023 0.000 0.305 362 V C 0.305 176.449 176.094 0.084 0.000 1.043 362 V CA -0.835 61.541 62.300 0.125 0.000 0.888 362 V CB 1.965 33.886 31.823 0.164 0.000 0.995 362 V HN 0.943 nan 8.190 nan 0.000 0.429 363 G N 2.381 111.225 108.800 0.074 0.000 2.379 363 G HA2 0.722 4.696 3.960 0.023 0.000 0.327 363 G HA3 0.722 4.696 3.960 0.023 0.000 0.327 363 G C -0.559 174.370 174.900 0.048 0.000 1.145 363 G CA -0.256 44.877 45.100 0.054 0.000 0.905 363 G HN 1.289 nan 8.290 nan 0.000 0.466 364 A N 2.380 125.215 122.820 0.025 0.000 2.667 364 A HA 0.526 4.859 4.320 0.023 0.000 0.291 364 A C -0.504 177.079 177.584 -0.001 0.000 1.123 364 A CA -0.544 51.503 52.037 0.017 0.000 0.832 364 A CB 0.972 19.969 19.000 -0.004 0.000 1.396 364 A HN 0.673 nan 8.150 nan 0.000 0.401 365 Q N 1.992 121.805 119.800 0.022 0.000 2.279 365 Q HA 0.651 5.004 4.340 0.023 0.000 0.256 365 Q C -0.090 175.937 176.000 0.045 0.000 0.937 365 Q CA -0.230 55.587 55.803 0.023 0.000 0.933 365 Q CB 1.246 30.013 28.738 0.048 0.000 1.189 365 Q HN 0.995 nan 8.270 nan 0.000 0.417 366 A N 3.725 126.555 122.820 0.017 0.000 2.306 366 A HA 0.651 4.984 4.320 0.023 0.000 0.314 366 A C -0.976 176.838 177.584 0.383 0.000 1.164 366 A CA -0.537 51.575 52.037 0.126 0.000 0.822 366 A CB 1.318 20.243 19.000 -0.124 0.000 1.130 366 A HN 0.561 nan 8.150 nan 0.000 0.496 367 V N 2.869 123.059 119.914 0.461 0.000 2.656 367 V HA 0.289 4.423 4.120 0.023 0.000 0.307 367 V C -0.377 175.859 176.094 0.236 0.000 1.051 367 V CA -0.832 61.685 62.300 0.361 0.000 0.893 367 V CB 1.842 33.773 31.823 0.179 0.000 0.999 367 V HN 0.957 nan 8.190 nan 0.000 0.426 368 Q N 3.120 122.875 119.800 -0.075 0.000 2.314 368 Q HA 0.418 4.771 4.340 0.023 0.000 0.258 368 Q C -0.652 175.267 176.000 -0.135 0.000 0.954 368 Q CA 0.088 55.687 55.803 -0.339 0.000 0.890 368 Q CB 1.503 29.902 28.738 -0.565 0.000 1.210 368 Q HN 0.719 nan 8.270 nan 0.000 0.410 369 E N 1.924 122.058 120.200 -0.110 0.000 2.260 369 E HA 0.143 4.507 4.350 0.023 0.000 0.266 369 E C -0.461 176.099 176.600 -0.067 0.000 0.887 369 E CA -0.438 55.928 56.400 -0.056 0.000 0.777 369 E CB 1.275 30.971 29.700 -0.006 0.000 1.205 369 E HN 0.726 nan 8.360 nan 0.000 0.414 370 N N 2.224 120.887 118.700 -0.063 0.000 2.725 370 N HA -0.274 4.479 4.740 0.023 0.000 0.249 370 N C 0.626 176.088 175.510 -0.080 0.000 1.103 370 N CA 0.535 53.552 53.050 -0.054 0.000 0.707 370 N CB -0.566 37.905 38.487 -0.028 0.000 1.043 370 N HN 1.005 nan 8.380 nan 0.000 0.553 371 G N -1.057 107.664 108.800 -0.131 0.000 2.148 371 G HA2 -0.280 3.693 3.960 0.023 0.000 0.254 371 G HA3 -0.280 3.693 3.960 0.023 0.000 0.254 371 G C -0.387 174.385 174.900 -0.214 0.000 0.981 371 G CA 0.930 45.926 45.100 -0.174 0.000 0.670 371 G HN 0.554 nan 8.290 nan 0.000 0.528 372 E N -1.103 118.982 120.200 -0.193 0.000 2.256 372 E HA 0.492 4.855 4.350 0.023 0.000 0.267 372 E C -0.460 176.057 176.600 -0.140 0.000 0.892 372 E CA -1.003 55.315 56.400 -0.137 0.000 0.775 372 E CB 1.001 30.699 29.700 -0.004 0.000 1.207 372 E HN 0.305 nan 8.360 nan 0.000 0.420 373 W N 1.534 122.874 121.300 0.066 0.000 2.238 373 W HA 0.259 4.932 4.660 0.022 0.000 0.321 373 W C 0.745 177.308 176.519 0.074 0.000 1.293 373 W CA -0.034 57.355 57.345 0.072 0.000 1.204 373 W CB 0.956 30.472 29.460 0.094 0.000 1.167 373 W HN 0.296 nan 8.180 nan 0.000 0.553 374 T N -0.759 114.003 114.554 0.348 0.000 2.906 374 T HA 0.712 5.075 4.350 0.023 0.000 0.295 374 T C -1.343 173.474 174.700 0.195 0.000 1.061 374 T CA -0.998 61.230 62.100 0.215 0.000 1.000 374 T CB 1.622 70.575 68.868 0.142 0.000 1.103 374 T HN 0.116 nan 8.240 nan 0.000 0.486 375 V N 3.565 123.556 119.914 0.129 0.000 2.409 375 V HA 0.361 4.495 4.120 0.023 0.000 0.290 375 V C 1.168 177.313 176.094 0.085 0.000 1.017 375 V CA -0.759 61.598 62.300 0.096 0.000 0.841 375 V CB 1.063 32.920 31.823 0.056 0.000 1.003 375 V HN 0.985 nan 8.190 nan 0.000 0.426 376 I N 3.515 124.137 120.570 0.087 0.000 2.252 376 I HA -0.058 4.126 4.170 0.023 0.000 0.245 376 I C 1.039 177.209 176.117 0.087 0.000 1.102 376 I CA 1.362 62.712 61.300 0.083 0.000 1.385 376 I CB 0.100 38.147 38.000 0.078 0.000 1.064 376 I HN 0.699 nan 8.210 nan 0.000 0.414 377 K N 0.094 120.547 120.400 0.088 0.000 2.610 377 K HA 0.667 5.000 4.320 0.023 0.000 0.278 377 K C -1.614 175.049 176.600 0.106 0.000 0.964 377 K CA -0.901 55.452 56.287 0.109 0.000 0.859 377 K CB 1.673 34.239 32.500 0.111 0.000 1.434 377 K HN -0.167 nan 8.250 nan 0.000 0.410 378 A N 2.947 125.854 122.820 0.145 0.000 2.318 378 A HA 0.748 5.082 4.320 0.023 0.000 0.324 378 A C -0.323 177.392 177.584 0.218 0.000 1.170 378 A CA -0.984 51.129 52.037 0.127 0.000 0.810 378 A CB 0.331 19.359 19.000 0.047 0.000 1.198 378 A HN 0.785 nan 8.150 nan 0.000 0.484 379 I N 0.499 121.169 120.570 0.167 0.000 2.689 379 I HA 0.905 5.089 4.170 0.023 0.000 0.299 379 I C -0.593 175.624 176.117 0.167 0.000 1.059 379 I CA -1.034 60.376 61.300 0.184 0.000 1.055 379 I CB 2.111 40.187 38.000 0.127 0.000 1.243 379 I HN 0.872 nan 8.210 nan 0.000 0.425 380 M N 2.757 122.468 119.600 0.184 0.000 2.732 380 M HA 0.571 5.065 4.480 0.023 0.000 0.272 380 M C -1.809 174.571 176.300 0.133 0.000 1.203 380 M CA -0.544 54.851 55.300 0.159 0.000 0.841 380 M CB 2.112 34.819 32.600 0.178 0.000 1.685 380 M HN 0.509 nan 8.290 nan 0.000 0.492 381 S N 0.458 116.233 115.700 0.124 0.000 2.501 381 S HA 0.763 5.247 4.470 0.023 0.000 0.301 381 S C -0.636 174.070 174.600 0.176 0.000 1.096 381 S CA -0.820 57.410 58.200 0.051 0.000 1.063 381 S CB 1.945 65.054 63.200 -0.152 0.000 1.042 381 S HN 0.655 nan 8.310 nan 0.000 0.494 382 R N 0.757 121.324 120.500 0.113 0.000 3.328 382 R HA 0.783 5.137 4.340 0.023 0.000 0.232 382 R C -0.700 175.695 176.300 0.159 0.000 1.606 382 R CA -0.824 55.389 56.100 0.188 0.000 1.025 382 R CB 1.019 31.396 30.300 0.129 0.000 1.701 382 R HN 0.751 nan 8.270 nan 0.000 0.526 383 S N -0.998 114.788 115.700 0.143 0.000 2.615 383 S HA 0.843 5.327 4.470 0.023 0.000 0.269 383 S C -1.654 172.980 174.600 0.056 0.000 1.161 383 S CA -0.675 57.589 58.200 0.106 0.000 0.817 383 S CB 2.120 65.437 63.200 0.195 0.000 1.131 383 S HN 0.805 nan 8.310 nan 0.000 0.467 384 A N 0.714 123.546 122.820 0.021 0.000 2.604 384 A HA 0.959 5.293 4.320 0.023 0.000 0.295 384 A C -1.021 176.538 177.584 -0.041 0.000 1.067 384 A CA -1.010 51.013 52.037 -0.024 0.000 0.683 384 A CB 1.477 20.441 19.000 -0.060 0.000 1.281 384 A HN 1.452 nan 8.150 nan 0.000 0.407 385 R N 0.161 120.617 120.500 -0.072 0.000 2.663 385 R HA 0.666 5.019 4.340 0.023 0.000 0.267 385 R C -1.680 174.550 176.300 -0.117 0.000 1.038 385 R CA -0.863 55.190 56.100 -0.078 0.000 0.886 385 R CB 1.151 31.428 30.300 -0.039 0.000 1.249 385 R HN 0.420 nan 8.270 nan 0.000 0.463 386 V N 3.559 123.408 119.914 -0.109 0.000 2.521 386 V HA 0.047 4.181 4.120 0.023 0.000 0.286 386 V C 1.274 177.328 176.094 -0.067 0.000 1.034 386 V CA 0.102 62.340 62.300 -0.103 0.000 1.045 386 V CB 0.844 32.617 31.823 -0.084 0.000 0.974 386 V HN 0.673 nan 8.190 nan 0.000 0.480 387 L N 3.885 125.071 121.223 -0.061 0.000 2.269 387 L HA 0.366 4.720 4.340 0.023 0.000 0.200 387 L C 0.662 177.585 176.870 0.087 0.000 1.069 387 L CA 0.809 55.651 54.840 0.003 0.000 0.804 387 L CB 0.140 42.169 42.059 -0.048 0.000 0.987 387 L HN 0.553 nan 8.230 nan 0.000 0.468 388 M N -0.028 119.653 119.600 0.135 0.000 2.413 388 M HA 0.292 4.786 4.480 0.023 0.000 0.287 388 M C -1.913 174.439 176.300 0.087 0.000 1.186 388 M CA -0.406 54.968 55.300 0.124 0.000 0.927 388 M CB 2.859 35.559 32.600 0.166 0.000 1.715 388 M HN 0.061 nan 8.290 nan 0.000 0.478 389 E N 2.940 123.161 120.200 0.036 0.000 2.340 389 E HA 0.876 5.240 4.350 0.023 0.000 0.273 389 E C -0.526 176.061 176.600 -0.022 0.000 0.891 389 E CA -0.710 55.686 56.400 -0.007 0.000 0.757 389 E CB 2.707 32.385 29.700 -0.037 0.000 1.231 389 E HN 0.866 nan 8.360 nan 0.000 0.439 390 G N 1.785 110.524 108.800 -0.102 0.000 2.251 390 G HA2 0.109 4.083 3.960 0.023 0.000 0.058 390 G HA3 0.109 4.083 3.960 0.023 0.000 0.058 390 G C -1.613 173.049 174.900 -0.398 0.000 0.922 390 G CA -0.687 44.342 45.100 -0.118 0.000 1.133 390 G HN 0.394 nan 8.290 nan 0.000 0.410 391 F N 1.053 121.032 119.950 0.049 0.000 2.547 391 F HA 0.605 5.145 4.527 0.023 0.000 0.316 391 F C 0.594 176.430 175.800 0.060 0.000 1.121 391 F CA -0.845 57.195 58.000 0.067 0.000 0.911 391 F CB 2.368 41.406 39.000 0.063 0.000 1.179 391 F HN 0.460 nan 8.300 nan 0.000 0.443 392 V N 0.832 120.881 119.914 0.225 0.000 2.785 392 V HA 0.669 4.802 4.120 0.023 0.000 0.300 392 V C -0.229 175.979 176.094 0.191 0.000 1.062 392 V CA -0.857 61.545 62.300 0.171 0.000 1.029 392 V CB 1.407 33.327 31.823 0.162 0.000 1.024 392 V HN 0.791 nan 8.190 nan 0.000 0.477 393 R N 1.730 122.307 120.500 0.128 0.000 2.670 393 R HA 0.851 5.204 4.340 0.023 0.000 0.289 393 R C -1.120 175.230 176.300 0.084 0.000 0.965 393 R CA -0.633 55.530 56.100 0.105 0.000 0.899 393 R CB 2.244 32.589 30.300 0.074 0.000 1.173 393 R HN 0.941 nan 8.270 nan 0.000 0.456 394 V N -0.495 119.466 119.914 0.077 0.000 3.114 394 V HA 0.594 4.728 4.120 0.023 0.000 0.308 394 V C -2.797 173.329 176.094 0.054 0.000 1.168 394 V CA -3.035 59.301 62.300 0.061 0.000 1.015 394 V CB 2.189 34.047 31.823 0.058 0.000 1.050 394 V HN 0.527 nan 8.190 nan 0.000 0.433 395 P HA 0.110 nan 4.420 nan 0.000 0.268 395 P C -0.648 176.683 177.300 0.050 0.000 1.208 395 P CA -0.048 63.087 63.100 0.058 0.000 0.777 395 P CB 0.327 32.067 31.700 0.068 0.000 0.875 396 K N 3.931 124.361 120.400 0.050 0.000 2.447 396 K HA 0.104 4.438 4.320 0.023 0.000 0.281 396 K C -1.768 174.849 176.600 0.028 0.000 1.031 396 K CA -1.026 55.282 56.287 0.035 0.000 1.019 396 K CB -0.558 31.960 32.500 0.030 0.000 0.918 396 K HN 0.319 nan 8.250 nan 0.000 0.476 397 P HA 0.000 nan 4.420 nan 0.000 0.216 397 P CA 0.000 63.107 63.100 0.012 0.000 0.800 397 P CB 0.000 31.703 31.700 0.005 0.000 0.726