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 2wqt_1_L DATA FIRST_RESID 0 DATA SEQUENCE LMTKHTLEQL AADLRRAAEQ GEAIAPLRDL IGIDNAEAAY AIQHINVQHD DATA SEQUENCE VAQGRRVVGR KVGLTHPKVQ QQLGVDQPDF GTLFADMCYG DNEIIPFSRV DATA SEQUENCE LQPRIEAEIA LVLNRDLPAT DITFDELYNA IEWVLPALEV VGSRIRDWSI DATA SEQUENCE QFVDTVADNA SCGVYVIGGP AQRPAGLDLK NCAMKMTRNN EEVSSGRGSE DATA SEQUENCE CLGHPLNAAV WLARKMASLG EPLRTGDIIL TGALGPMVAV NAGDRFEAHI DATA SEQUENCE EGIGSVAATF SS 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.896 176.870 0.044 0.000 1.165 0 L CA 0.000 54.864 54.840 0.040 0.000 0.813 0 L CB 0.000 42.083 42.059 0.040 0.000 0.961 1 M N 0.676 120.300 119.600 0.039 0.000 2.123 1 M HA 0.007 4.487 4.480 0.000 0.000 0.263 1 M C 2.234 178.566 176.300 0.054 0.000 1.069 1 M CA 2.589 57.912 55.300 0.039 0.000 1.133 1 M CB -0.591 32.028 32.600 0.030 0.000 1.356 1 M HN 0.397 nan 8.290 nan 0.000 0.415 2 T N -3.196 111.388 114.554 0.049 0.000 3.129 2 T HA 0.050 4.400 4.350 0.000 0.000 0.251 2 T C 1.652 176.385 174.700 0.055 0.000 1.117 2 T CA 0.461 62.590 62.100 0.049 0.000 1.034 2 T CB -0.143 68.746 68.868 0.034 0.000 0.968 2 T HN 0.359 nan 8.240 nan 0.000 0.526 3 K N 1.022 121.462 120.400 0.067 0.000 2.063 3 K HA -0.267 4.053 4.320 0.000 0.000 0.208 3 K C 2.266 178.915 176.600 0.081 0.000 1.048 3 K CA 1.651 57.979 56.287 0.069 0.000 0.928 3 K CB -0.333 32.210 32.500 0.071 0.000 0.713 3 K HN 0.512 nan 8.250 nan 0.000 0.442 4 H N 0.086 119.165 119.070 0.015 0.000 2.353 4 H HA -0.049 4.507 4.556 0.000 0.000 0.300 4 H C 1.507 176.838 175.328 0.006 0.000 1.090 4 H CA 2.474 58.529 56.048 0.011 0.000 1.327 4 H CB -0.338 29.429 29.762 0.008 0.000 1.383 4 H HN 0.237 nan 8.280 nan 0.000 0.508 5 T N 1.003 115.517 114.554 -0.066 0.000 2.746 5 T HA -0.123 4.227 4.350 0.000 0.000 0.267 5 T C 1.971 176.604 174.700 -0.112 0.000 1.039 5 T CA 1.200 63.231 62.100 -0.114 0.000 1.142 5 T CB -0.287 68.570 68.868 -0.019 0.000 0.866 5 T HN 0.101 nan 8.240 nan 0.000 0.444 6 L N 1.419 122.608 121.223 -0.058 0.000 2.012 6 L HA -0.050 4.290 4.340 0.000 0.000 0.210 6 L C 2.640 179.472 176.870 -0.064 0.000 1.073 6 L CA 1.571 56.386 54.840 -0.042 0.000 0.748 6 L CB -1.042 41.017 42.059 0.001 0.000 0.891 6 L HN 0.213 nan 8.230 nan 0.000 0.431 7 E N -0.491 119.663 120.200 -0.077 0.000 2.085 7 E HA -0.260 4.090 4.350 0.000 0.000 0.194 7 E C 2.137 178.657 176.600 -0.133 0.000 0.994 7 E CA 1.238 57.587 56.400 -0.086 0.000 0.801 7 E CB -0.186 29.474 29.700 -0.065 0.000 0.743 7 E HN 0.630 nan 8.360 nan 0.000 0.453 8 Q N 0.221 119.895 119.800 -0.210 0.000 2.050 8 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 8 Q C 2.549 178.473 176.000 -0.127 0.000 0.980 8 Q CA 1.022 56.710 55.803 -0.190 0.000 0.840 8 Q CB -0.144 28.448 28.738 -0.244 0.000 0.898 8 Q HN 0.271 nan 8.270 nan 0.000 0.424 9 L N 0.069 121.224 121.223 -0.113 0.000 2.046 9 L HA -0.176 4.164 4.340 0.000 0.000 0.208 9 L C 2.547 179.361 176.870 -0.094 0.000 1.077 9 L CA 0.871 55.655 54.840 -0.092 0.000 0.747 9 L CB -0.674 41.337 42.059 -0.080 0.000 0.896 9 L HN 0.220 nan 8.230 nan 0.000 0.432 10 A N 0.303 123.068 122.820 -0.091 0.000 1.883 10 A HA -0.231 4.089 4.320 0.000 0.000 0.217 10 A C 2.549 180.059 177.584 -0.122 0.000 1.186 10 A CA 1.973 53.953 52.037 -0.094 0.000 0.624 10 A CB -0.766 18.188 19.000 -0.076 0.000 0.822 10 A HN 0.412 nan 8.150 nan 0.000 0.444 11 A N -0.142 122.602 122.820 -0.126 0.000 1.933 11 A HA -0.187 4.133 4.320 0.000 0.000 0.218 11 A C 1.766 179.283 177.584 -0.113 0.000 1.175 11 A CA 1.894 53.850 52.037 -0.134 0.000 0.628 11 A CB -0.606 18.327 19.000 -0.112 0.000 0.814 11 A HN 0.481 nan 8.150 nan 0.000 0.444 12 D N -0.225 120.116 120.400 -0.098 0.000 2.123 12 D HA -0.130 4.510 4.640 0.000 0.000 0.196 12 D C 1.748 177.993 176.300 -0.091 0.000 0.992 12 D CA 0.941 54.890 54.000 -0.086 0.000 0.833 12 D CB -0.317 40.435 40.800 -0.080 0.000 0.954 12 D HN 0.252 nan 8.370 nan 0.000 0.455 13 L N 0.895 122.058 121.223 -0.100 0.000 2.083 13 L HA -0.070 4.270 4.340 0.000 0.000 0.209 13 L C 2.355 179.163 176.870 -0.103 0.000 1.083 13 L CA 1.342 56.120 54.840 -0.103 0.000 0.752 13 L CB -0.588 41.408 42.059 -0.105 0.000 0.899 13 L HN -0.023 nan 8.230 nan 0.000 0.433 14 R N -1.113 119.317 120.500 -0.118 0.000 2.075 14 R HA -0.136 4.204 4.340 0.000 0.000 0.232 14 R C 2.326 178.567 176.300 -0.097 0.000 1.126 14 R CA 1.215 57.240 56.100 -0.125 0.000 0.963 14 R CB -0.254 29.929 30.300 -0.195 0.000 0.858 14 R HN 0.270 nan 8.270 nan 0.000 0.435 15 R N 0.687 121.133 120.500 -0.091 0.000 2.075 15 R HA -0.089 4.251 4.340 0.000 0.000 0.232 15 R C 2.187 178.450 176.300 -0.063 0.000 1.126 15 R CA 1.356 57.415 56.100 -0.069 0.000 0.963 15 R CB -0.219 30.044 30.300 -0.062 0.000 0.858 15 R HN 0.193 nan 8.270 nan 0.000 0.435 16 A N 0.858 123.635 122.820 -0.071 0.000 1.892 16 A HA -0.217 4.103 4.320 0.000 0.000 0.218 16 A C 2.366 179.909 177.584 -0.068 0.000 1.188 16 A CA 2.059 54.053 52.037 -0.072 0.000 0.631 16 A CB -0.970 17.978 19.000 -0.088 0.000 0.822 16 A HN 0.557 nan 8.150 nan 0.000 0.447 17 A N -0.556 122.222 122.820 -0.070 0.000 1.873 17 A HA -0.145 4.175 4.320 0.000 0.000 0.215 17 A C 1.905 179.461 177.584 -0.047 0.000 1.186 17 A CA 1.632 53.632 52.037 -0.060 0.000 0.616 17 A CB -0.599 18.366 19.000 -0.059 0.000 0.823 17 A HN 0.628 nan 8.150 nan 0.000 0.442 18 E N -0.515 119.657 120.200 -0.046 0.000 2.118 18 E HA -0.232 4.118 4.350 0.000 0.000 0.195 18 E C 2.073 178.656 176.600 -0.028 0.000 0.992 18 E CA 1.529 57.909 56.400 -0.035 0.000 0.804 18 E CB -0.123 29.556 29.700 -0.035 0.000 0.741 18 E HN 0.725 nan 8.360 nan 0.000 0.458 19 Q N -1.106 118.674 119.800 -0.033 0.000 2.384 19 Q HA 0.094 4.434 4.340 0.000 0.000 0.207 19 Q C 0.809 176.794 176.000 -0.025 0.000 0.904 19 Q CA 0.351 56.138 55.803 -0.026 0.000 0.933 19 Q CB 1.049 29.770 28.738 -0.028 0.000 1.077 19 Q HN 0.360 nan 8.270 nan 0.000 0.522 20 G N 2.101 110.881 108.800 -0.034 0.000 2.273 20 G HA2 -0.292 3.668 3.960 0.000 0.000 0.280 20 G HA3 -0.292 3.668 3.960 0.000 0.000 0.280 20 G C -0.441 174.438 174.900 -0.036 0.000 1.047 20 G CA 0.462 45.540 45.100 -0.038 0.000 0.869 20 G HN 0.323 nan 8.290 nan 0.000 0.502 21 E N -0.134 120.041 120.200 -0.042 0.000 2.216 21 E HA 0.603 4.953 4.350 0.000 0.000 0.260 21 E C 0.457 177.024 176.600 -0.055 0.000 0.880 21 E CA -0.234 56.142 56.400 -0.040 0.000 0.765 21 E CB 1.483 31.164 29.700 -0.031 0.000 1.174 21 E HN 0.613 nan 8.360 nan 0.000 0.417 22 A N 3.788 126.572 122.820 -0.061 0.000 2.407 22 A HA 0.496 4.816 4.320 0.000 0.000 0.248 22 A C 0.232 177.773 177.584 -0.072 0.000 1.082 22 A CA -0.278 51.710 52.037 -0.083 0.000 0.785 22 A CB 0.016 18.960 19.000 -0.094 0.000 1.020 22 A HN 0.689 nan 8.150 nan 0.000 0.489 23 I N -1.077 119.442 120.570 -0.085 0.000 2.947 23 I HA 0.810 4.980 4.170 0.000 0.000 0.314 23 I C 0.451 176.526 176.117 -0.071 0.000 1.028 23 I CA -1.151 60.107 61.300 -0.071 0.000 1.077 23 I CB 1.721 39.678 38.000 -0.073 0.000 1.274 23 I HN 0.651 nan 8.210 nan 0.000 0.485 24 A N 2.499 125.286 122.820 -0.056 0.000 2.386 24 A HA 0.541 4.861 4.320 0.000 0.000 0.248 24 A C -2.319 175.230 177.584 -0.058 0.000 1.082 24 A CA -1.127 50.881 52.037 -0.049 0.000 0.789 24 A CB -0.946 18.033 19.000 -0.036 0.000 1.025 24 A HN 0.637 nan 8.150 nan 0.000 0.490 25 P HA 0.036 nan 4.420 nan 0.000 0.265 25 P C 0.298 177.567 177.300 -0.053 0.000 1.187 25 P CA -0.122 62.943 63.100 -0.058 0.000 0.766 25 P CB 0.281 31.957 31.700 -0.041 0.000 0.820 26 L N 2.777 123.962 121.223 -0.063 0.000 2.509 26 L HA 0.058 4.398 4.340 0.000 0.000 0.222 26 L C 2.373 179.218 176.870 -0.041 0.000 1.123 26 L CA 1.034 55.839 54.840 -0.057 0.000 0.856 26 L CB -1.224 40.790 42.059 -0.075 0.000 0.985 26 L HN 0.419 nan 8.230 nan 0.000 0.456 27 R N 0.120 120.600 120.500 -0.034 0.000 2.103 27 R HA -0.206 4.134 4.340 0.000 0.000 0.242 27 R C 1.236 177.532 176.300 -0.007 0.000 1.142 27 R CA 2.176 58.266 56.100 -0.016 0.000 0.960 27 R CB -0.967 29.330 30.300 -0.005 0.000 0.858 27 R HN 0.316 nan 8.270 nan 0.000 0.439 28 D N 0.961 121.355 120.400 -0.009 0.000 2.224 28 D HA -0.075 4.565 4.640 0.000 0.000 0.205 28 D C 1.771 178.068 176.300 -0.005 0.000 0.965 28 D CA 0.752 54.750 54.000 -0.004 0.000 0.852 28 D CB -0.047 40.750 40.800 -0.004 0.000 0.947 28 D HN 0.170 nan 8.370 nan 0.000 0.494 29 L N 0.361 121.577 121.223 -0.011 0.000 2.240 29 L HA 0.064 4.404 4.340 0.000 0.000 0.211 29 L C 2.079 178.945 176.870 -0.007 0.000 1.106 29 L CA 0.870 55.703 54.840 -0.011 0.000 0.793 29 L CB -0.282 41.764 42.059 -0.021 0.000 0.927 29 L HN 0.255 nan 8.230 nan 0.000 0.446 30 I N -4.574 115.991 120.570 -0.008 0.000 4.187 30 I HA 0.525 4.695 4.170 0.000 0.000 0.326 30 I C 0.654 176.779 176.117 0.012 0.000 1.302 30 I CA 0.195 61.495 61.300 -0.000 0.000 1.196 30 I CB 0.125 38.120 38.000 -0.009 0.000 1.095 30 I HN 0.100 nan 8.210 nan 0.000 0.411 31 G N 2.510 111.318 108.800 0.012 0.000 3.355 31 G HA2 -0.179 3.782 3.960 0.000 0.000 0.686 31 G HA3 -0.179 3.782 3.960 0.000 0.000 0.686 31 G C 0.019 174.938 174.900 0.031 0.000 1.097 31 G CA -0.107 45.005 45.100 0.020 0.000 0.881 31 G HN 0.345 nan 8.290 nan 0.000 0.550 32 I N 0.489 121.077 120.570 0.030 0.000 2.300 32 I HA -0.170 4.000 4.170 0.000 0.000 0.252 32 I C 1.490 177.646 176.117 0.065 0.000 1.119 32 I CA 2.320 63.645 61.300 0.042 0.000 1.384 32 I CB 0.164 38.183 38.000 0.031 0.000 1.062 32 I HN 0.617 nan 8.210 nan 0.000 0.426 33 D N -0.555 119.877 120.400 0.054 0.000 2.891 33 D HA 0.068 4.708 4.640 0.000 0.000 0.312 33 D C -0.175 176.171 176.300 0.077 0.000 1.354 33 D CA -0.286 53.752 54.000 0.064 0.000 0.838 33 D CB -0.835 39.976 40.800 0.018 0.000 1.117 33 D HN 0.095 nan 8.370 nan 0.000 0.473 34 N N 1.007 119.759 118.700 0.086 0.000 3.034 34 N HA 0.274 5.014 4.740 0.000 0.000 0.265 34 N C 1.030 176.618 175.510 0.130 0.000 1.166 34 N CA -0.167 52.936 53.050 0.088 0.000 1.081 34 N CB 0.818 39.339 38.487 0.058 0.000 1.378 34 N HN 0.221 nan 8.380 nan 0.000 0.520 35 A N 1.979 124.918 122.820 0.198 0.000 1.902 35 A HA -0.175 4.145 4.320 0.000 0.000 0.217 35 A C 1.948 179.705 177.584 0.287 0.000 1.181 35 A CA 1.505 53.735 52.037 0.322 0.000 0.623 35 A CB -0.489 18.774 19.000 0.438 0.000 0.818 35 A HN 0.713 nan 8.150 nan 0.000 0.443 36 E N -0.125 120.207 120.200 0.219 0.000 2.097 36 E HA -0.191 4.159 4.350 0.000 0.000 0.196 36 E C 2.069 178.756 176.600 0.146 0.000 1.000 36 E CA 1.343 57.854 56.400 0.184 0.000 0.804 36 E CB -0.277 29.491 29.700 0.112 0.000 0.740 36 E HN 0.554 nan 8.360 nan 0.000 0.454 37 A N 1.005 123.883 122.820 0.096 0.000 1.898 37 A HA -0.013 4.307 4.320 0.000 0.000 0.216 37 A C 2.416 180.012 177.584 0.021 0.000 1.181 37 A CA 1.623 53.693 52.037 0.055 0.000 0.620 37 A CB -0.805 18.216 19.000 0.035 0.000 0.819 37 A HN 0.425 nan 8.150 nan 0.000 0.442 38 A N -1.174 121.632 122.820 -0.023 0.000 1.883 38 A HA -0.167 4.153 4.320 0.000 0.000 0.217 38 A C 2.107 179.573 177.584 -0.196 0.000 1.186 38 A CA 1.684 53.626 52.037 -0.157 0.000 0.624 38 A CB -0.951 17.881 19.000 -0.281 0.000 0.822 38 A HN 0.622 nan 8.150 nan 0.000 0.444 39 Y N -0.270 119.992 120.300 -0.063 0.000 2.274 39 Y HA -0.114 4.436 4.550 0.000 0.000 0.290 39 Y C 2.883 178.788 175.900 0.010 0.000 1.145 39 Y CA 0.883 58.940 58.100 -0.072 0.000 1.203 39 Y CB -0.213 38.218 38.460 -0.049 0.000 0.984 39 Y HN 0.368 nan 8.280 nan 0.000 0.533 40 A N 0.187 123.105 122.820 0.163 0.000 1.902 40 A HA -0.166 4.155 4.320 0.000 0.000 0.217 40 A C 2.153 179.816 177.584 0.131 0.000 1.181 40 A CA 1.618 53.743 52.037 0.145 0.000 0.623 40 A CB -0.940 18.118 19.000 0.097 0.000 0.818 40 A HN 0.493 nan 8.150 nan 0.000 0.443 41 I N -0.707 119.894 120.570 0.052 0.000 2.179 41 I HA -0.308 3.862 4.170 0.000 0.000 0.242 41 I C 2.811 178.941 176.117 0.021 0.000 1.088 41 I CA 1.788 63.095 61.300 0.011 0.000 1.357 41 I CB -0.389 37.584 38.000 -0.045 0.000 1.051 41 I HN 0.518 nan 8.210 nan 0.000 0.409 42 Q N 0.384 120.191 119.800 0.011 0.000 2.061 42 Q HA -0.326 4.014 4.340 0.000 0.000 0.204 42 Q C 2.260 178.337 176.000 0.128 0.000 0.984 42 Q CA 2.203 58.026 55.803 0.033 0.000 0.846 42 Q CB -0.175 28.553 28.738 -0.018 0.000 0.902 42 Q HN 0.555 nan 8.270 nan 0.000 0.421 43 H N 0.300 119.425 119.070 0.091 0.000 2.321 43 H HA -0.118 4.438 4.556 0.000 0.000 0.300 43 H C 1.938 177.328 175.328 0.103 0.000 1.087 43 H CA 2.089 58.208 56.048 0.119 0.000 1.319 43 H CB -0.134 29.702 29.762 0.124 0.000 1.379 43 H HN 0.256 nan 8.280 nan 0.000 0.501 44 I N 0.763 121.386 120.570 0.088 0.000 2.113 44 I HA -0.328 3.842 4.170 0.000 0.000 0.242 44 I C 1.816 177.940 176.117 0.013 0.000 1.064 44 I CA 1.486 62.804 61.300 0.030 0.000 1.320 44 I CB -1.061 36.962 38.000 0.039 0.000 1.028 44 I HN 0.412 nan 8.210 nan 0.000 0.406 45 N N 0.605 119.317 118.700 0.020 0.000 2.270 45 N HA -0.079 4.661 4.740 0.000 0.000 0.181 45 N C 1.995 177.567 175.510 0.104 0.000 1.016 45 N CA 0.769 53.837 53.050 0.029 0.000 0.870 45 N CB -0.318 38.168 38.487 -0.002 0.000 0.979 45 N HN 0.178 nan 8.380 nan 0.000 0.431 46 V N 0.940 120.927 119.914 0.122 0.000 2.307 46 V HA -0.187 3.933 4.120 0.000 0.000 0.245 46 V C 2.386 178.560 176.094 0.133 0.000 1.045 46 V CA 1.415 63.859 62.300 0.240 0.000 1.024 46 V CB -0.443 31.494 31.823 0.190 0.000 0.651 46 V HN 0.189 nan 8.190 nan 0.000 0.449 47 Q N -0.344 119.431 119.800 -0.041 0.000 2.124 47 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 47 Q C 2.107 178.118 176.000 0.020 0.000 0.977 47 Q CA 2.225 57.986 55.803 -0.070 0.000 0.850 47 Q CB -0.563 28.058 28.738 -0.195 0.000 0.901 47 Q HN 0.863 nan 8.270 nan 0.000 0.429 48 H N -0.392 118.654 119.070 -0.041 0.000 2.321 48 H HA -0.100 4.456 4.556 0.000 0.000 0.300 48 H C 1.152 176.451 175.328 -0.049 0.000 1.087 48 H CA 1.984 58.009 56.048 -0.038 0.000 1.319 48 H CB 0.131 29.870 29.762 -0.039 0.000 1.379 48 H HN 0.237 nan 8.280 nan 0.000 0.501 49 D N -0.389 120.055 120.400 0.074 0.000 2.144 49 D HA -0.121 4.519 4.640 0.000 0.000 0.200 49 D C 2.400 178.649 176.300 -0.085 0.000 0.978 49 D CA 1.043 54.997 54.000 -0.076 0.000 0.833 49 D CB -0.292 40.342 40.800 -0.276 0.000 0.961 49 D HN 0.265 nan 8.370 nan 0.000 0.470 50 V N 1.290 121.220 119.914 0.026 0.000 2.407 50 V HA -0.229 3.891 4.120 0.000 0.000 0.248 50 V C 2.439 178.523 176.094 -0.017 0.000 1.055 50 V CA 1.728 64.061 62.300 0.055 0.000 1.049 50 V CB -0.743 31.139 31.823 0.099 0.000 0.662 50 V HN 0.198 nan 8.190 nan 0.000 0.455 51 A N -0.606 122.175 122.820 -0.064 0.000 2.070 51 A HA -0.230 4.091 4.320 0.000 0.000 0.220 51 A C 1.972 179.486 177.584 -0.117 0.000 1.159 51 A CA 1.449 53.429 52.037 -0.096 0.000 0.656 51 A CB -0.357 18.559 19.000 -0.139 0.000 0.800 51 A HN 0.704 nan 8.150 nan 0.000 0.453 52 Q N -1.495 118.223 119.800 -0.138 0.000 2.246 52 Q HA 0.341 4.681 4.340 0.000 0.000 0.202 52 Q C 0.933 176.887 176.000 -0.077 0.000 0.883 52 Q CA 0.260 55.992 55.803 -0.118 0.000 0.952 52 Q CB 0.276 28.930 28.738 -0.139 0.000 1.078 52 Q HN 0.798 nan 8.270 nan 0.000 0.493 53 G N 1.857 110.625 108.800 -0.053 0.000 2.157 53 G HA2 -0.300 3.660 3.960 0.000 0.000 0.248 53 G HA3 -0.300 3.660 3.960 0.000 0.000 0.248 53 G C 0.100 174.994 174.900 -0.010 0.000 0.979 53 G CA -0.263 44.823 45.100 -0.024 0.000 0.650 53 G HN 0.283 nan 8.290 nan 0.000 0.529 54 R N 0.463 120.943 120.500 -0.035 0.000 2.537 54 R HA 0.399 4.739 4.340 0.000 0.000 0.280 54 R C 0.668 177.074 176.300 0.177 0.000 1.058 54 R CA -0.309 55.776 56.100 -0.026 0.000 1.057 54 R CB 0.295 30.407 30.300 -0.314 0.000 0.973 54 R HN 0.333 nan 8.270 nan 0.000 0.438 55 R N 3.707 124.353 120.500 0.242 0.000 2.229 55 R HA 0.193 4.533 4.340 0.000 0.000 0.332 55 R C -0.912 175.562 176.300 0.291 0.000 0.989 55 R CA -0.562 55.675 56.100 0.229 0.000 0.842 55 R CB 1.063 31.436 30.300 0.122 0.000 1.119 55 R HN 0.343 nan 8.270 nan 0.000 0.456 56 V N 6.245 126.252 119.914 0.155 0.000 2.585 56 V HA -0.014 4.106 4.120 0.000 0.000 0.296 56 V C 1.169 177.243 176.094 -0.033 0.000 1.035 56 V CA 0.215 62.464 62.300 -0.086 0.000 1.084 56 V CB 1.301 33.048 31.823 -0.127 0.000 0.953 56 V HN 0.814 nan 8.190 nan 0.000 0.483 57 V N 1.595 121.477 119.914 -0.054 0.000 3.604 57 V HA 0.816 4.936 4.120 0.000 0.000 0.277 57 V C 0.673 176.746 176.094 -0.035 0.000 1.399 57 V CA 0.846 63.146 62.300 0.000 0.000 1.034 57 V CB -0.026 31.842 31.823 0.075 0.000 0.824 57 V HN 1.131 nan 8.190 nan 0.000 0.439 58 G N 0.353 109.100 108.800 -0.089 0.000 2.367 58 G HA2 0.467 4.427 3.960 0.000 0.000 0.272 58 G HA3 0.467 4.427 3.960 0.000 0.000 0.272 58 G C -1.757 173.076 174.900 -0.112 0.000 1.271 58 G CA -0.822 44.221 45.100 -0.096 0.000 0.893 58 G HN 0.265 nan 8.290 nan 0.000 0.485 59 R N -0.149 120.299 120.500 -0.087 0.000 2.867 59 R HA 0.670 5.010 4.340 0.000 0.000 0.268 59 R C -0.908 175.388 176.300 -0.006 0.000 1.014 59 R CA -0.930 55.156 56.100 -0.023 0.000 0.946 59 R CB 2.111 32.398 30.300 -0.022 0.000 1.208 59 R HN 0.697 nan 8.270 nan 0.000 0.477 60 K N 1.451 121.897 120.400 0.077 0.000 2.270 60 K HA 0.376 4.696 4.320 0.000 0.000 0.255 60 K C -1.125 175.582 176.600 0.179 0.000 0.936 60 K CA -0.506 55.824 56.287 0.072 0.000 0.809 60 K CB 1.873 34.398 32.500 0.041 0.000 1.131 60 K HN 0.333 nan 8.250 nan 0.000 0.427 61 V N 2.737 122.743 119.914 0.154 0.000 2.439 61 V HA 0.573 4.693 4.120 0.000 0.000 0.282 61 V C 0.696 176.854 176.094 0.107 0.000 1.039 61 V CA -0.525 61.888 62.300 0.187 0.000 0.913 61 V CB 1.244 33.173 31.823 0.178 0.000 0.983 61 V HN 0.920 nan 8.190 nan 0.000 0.460 62 G N 2.610 111.464 108.800 0.090 0.000 2.714 62 G HA2 0.627 4.587 3.960 0.000 0.000 0.292 62 G HA3 0.627 4.587 3.960 0.000 0.000 0.292 62 G C -0.415 174.502 174.900 0.028 0.000 1.308 62 G CA -1.196 43.937 45.100 0.056 0.000 0.964 62 G HN 0.898 nan 8.290 nan 0.000 0.484 63 L N -0.453 120.795 121.223 0.042 0.000 3.795 63 L HA -0.241 4.099 4.340 0.000 0.000 0.489 63 L C 1.633 178.519 176.870 0.027 0.000 1.259 63 L CA 0.513 55.382 54.840 0.049 0.000 0.765 63 L CB -2.131 39.981 42.059 0.087 0.000 1.519 63 L HN 0.801 nan 8.230 nan 0.000 0.842 64 T N -5.549 109.057 114.554 0.087 0.000 3.044 64 T HA 0.068 4.418 4.350 0.000 0.000 0.250 64 T C 0.781 175.535 174.700 0.091 0.000 1.081 64 T CA 0.089 62.223 62.100 0.056 0.000 1.040 64 T CB -0.002 68.901 68.868 0.059 0.000 0.962 64 T HN 0.550 nan 8.240 nan 0.000 0.506 65 H N 2.238 121.292 119.070 -0.027 0.000 2.668 65 H HA 0.189 4.745 4.556 0.000 0.000 0.303 65 H C -1.827 173.489 175.328 -0.020 0.000 1.074 65 H CA -2.124 53.913 56.048 -0.019 0.000 1.406 65 H CB 1.778 31.533 29.762 -0.012 0.000 1.442 65 H HN 0.111 nan 8.280 nan 0.000 0.482 66 P HA -0.120 nan 4.420 nan 0.000 0.222 66 P C 1.404 178.726 177.300 0.036 0.000 1.147 66 P CA 1.123 64.237 63.100 0.023 0.000 0.790 66 P CB 0.363 32.061 31.700 -0.004 0.000 0.780 67 K N -0.306 120.131 120.400 0.062 0.000 1.973 67 K HA -0.109 4.211 4.320 0.000 0.000 0.212 67 K C 1.857 178.484 176.600 0.044 0.000 1.047 67 K CA 1.545 57.863 56.287 0.052 0.000 0.937 67 K CB -0.848 31.690 32.500 0.063 0.000 0.721 67 K HN -0.089 nan 8.250 nan 0.000 0.440 68 V N 1.754 121.702 119.914 0.057 0.000 2.469 68 V HA -0.292 3.828 4.120 0.000 0.000 0.251 68 V C 2.263 178.384 176.094 0.045 0.000 1.064 68 V CA 1.715 64.037 62.300 0.036 0.000 1.066 68 V CB -0.587 31.244 31.823 0.013 0.000 0.667 68 V HN 0.393 nan 8.190 nan 0.000 0.461 69 Q N -0.764 119.062 119.800 0.043 0.000 2.050 69 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 69 Q C 2.512 178.516 176.000 0.008 0.000 0.980 69 Q CA 1.535 57.352 55.803 0.023 0.000 0.840 69 Q CB -0.226 28.512 28.738 -0.001 0.000 0.898 69 Q HN 0.561 nan 8.270 nan 0.000 0.424 70 Q N 0.668 120.473 119.800 0.008 0.000 2.020 70 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 70 Q C 1.817 177.822 176.000 0.009 0.000 0.982 70 Q CA 1.335 57.139 55.803 0.002 0.000 0.838 70 Q CB -0.475 28.265 28.738 0.004 0.000 0.899 70 Q HN 0.455 nan 8.270 nan 0.000 0.423 71 Q N -0.118 119.693 119.800 0.017 0.000 2.576 71 Q HA -0.143 4.197 4.340 0.000 0.000 0.218 71 Q C 0.247 176.266 176.000 0.032 0.000 0.983 71 Q CA 0.663 56.479 55.803 0.021 0.000 0.920 71 Q CB 0.222 28.972 28.738 0.021 0.000 0.973 71 Q HN 0.163 nan 8.270 nan 0.000 0.528 72 L N -1.586 119.659 121.223 0.037 0.000 3.259 72 L HA 0.340 4.680 4.340 0.000 0.000 0.292 72 L C 0.831 177.722 176.870 0.035 0.000 1.219 72 L CA 0.811 55.687 54.840 0.059 0.000 1.035 72 L CB 1.247 43.371 42.059 0.108 0.000 1.424 72 L HN 0.213 nan 8.230 nan 0.000 0.603 73 G N -0.038 108.761 108.800 -0.001 0.000 2.141 73 G HA2 -0.181 3.779 3.960 0.000 0.000 0.242 73 G HA3 -0.181 3.779 3.960 0.000 0.000 0.242 73 G C 0.116 174.964 174.900 -0.086 0.000 0.982 73 G CA 0.218 45.300 45.100 -0.030 0.000 0.662 73 G HN 0.337 nan 8.290 nan 0.000 0.527 74 V N -2.928 116.921 119.914 -0.108 0.000 3.141 74 V HA 0.883 5.003 4.120 0.000 0.000 0.312 74 V C 0.314 176.340 176.094 -0.113 0.000 1.157 74 V CA -0.137 62.053 62.300 -0.183 0.000 1.041 74 V CB 2.099 33.673 31.823 -0.414 0.000 1.071 74 V HN 0.235 nan 8.190 nan 0.000 0.441 75 D N -1.452 118.881 120.400 -0.113 0.000 2.503 75 D HA 0.180 4.820 4.640 0.000 0.000 0.218 75 D C 0.286 176.542 176.300 -0.073 0.000 1.183 75 D CA -0.071 53.888 54.000 -0.069 0.000 0.827 75 D CB 0.341 41.117 40.800 -0.040 0.000 1.034 75 D HN 0.473 nan 8.370 nan 0.000 0.510 76 Q N 0.976 120.713 119.800 -0.104 0.000 2.257 76 Q HA 0.401 4.741 4.340 0.000 0.000 0.262 76 Q C -2.342 173.564 176.000 -0.156 0.000 0.997 76 Q CA -1.704 54.045 55.803 -0.089 0.000 0.873 76 Q CB 2.551 31.313 28.738 0.040 0.000 1.312 76 Q HN 0.111 nan 8.270 nan 0.000 0.450 77 P HA 0.258 nan 4.420 nan 0.000 0.341 77 P C -0.801 176.412 177.300 -0.145 0.000 1.332 77 P CA -0.137 62.709 63.100 -0.423 0.000 0.769 77 P CB 0.755 31.970 31.700 -0.808 0.000 1.726 78 D N -2.326 118.024 120.400 -0.082 0.000 2.753 78 D HA 0.535 5.175 4.640 0.000 0.000 0.224 78 D C -1.558 175.009 176.300 0.445 0.000 1.213 78 D CA -0.435 53.714 54.000 0.247 0.000 0.833 78 D CB 1.284 42.138 40.800 0.090 0.000 1.607 78 D HN 0.265 nan 8.370 nan 0.000 0.463 79 F N 0.209 120.433 119.950 0.456 0.000 2.576 79 F HA 0.911 5.438 4.527 0.000 0.000 0.313 79 F C -0.349 175.591 175.800 0.234 0.000 1.078 79 F CA -0.671 57.536 58.000 0.345 0.000 0.921 79 F CB 1.868 41.090 39.000 0.370 0.000 1.232 79 F HN 0.316 nan 8.300 nan 0.000 0.459 80 G N 0.639 109.648 108.800 0.348 0.000 2.658 80 G HA2 0.583 4.543 3.960 0.000 0.000 0.292 80 G HA3 0.583 4.543 3.960 0.000 0.000 0.292 80 G C -1.778 173.276 174.900 0.256 0.000 1.320 80 G CA -1.105 44.113 45.100 0.197 0.000 0.933 80 G HN 0.741 nan 8.290 nan 0.000 0.476 81 T N 1.009 115.642 114.554 0.133 0.000 2.794 81 T HA 0.535 4.885 4.350 0.000 0.000 0.280 81 T C -0.028 174.564 174.700 -0.179 0.000 0.987 81 T CA -0.162 61.919 62.100 -0.031 0.000 0.993 81 T CB 1.044 69.852 68.868 -0.099 0.000 0.939 81 T HN 0.279 nan 8.240 nan 0.000 0.449 82 L N 3.411 124.489 121.223 -0.242 0.000 2.309 82 L HA 0.615 4.955 4.340 0.000 0.000 0.282 82 L C -0.815 175.880 176.870 -0.292 0.000 1.036 82 L CA -0.832 53.923 54.840 -0.142 0.000 0.806 82 L CB 0.834 42.830 42.059 -0.105 0.000 1.220 82 L HN 0.538 nan 8.230 nan 0.000 0.429 83 F N 0.133 120.180 119.950 0.163 0.000 2.507 83 F HA 0.472 4.999 4.527 0.000 0.000 0.327 83 F C 1.188 177.062 175.800 0.123 0.000 1.068 83 F CA -0.489 57.580 58.000 0.114 0.000 0.965 83 F CB 1.756 40.801 39.000 0.074 0.000 1.192 83 F HN 0.551 nan 8.300 nan 0.000 0.476 84 A N 1.087 124.064 122.820 0.261 0.000 1.927 84 A HA -0.294 4.026 4.320 0.000 0.000 0.220 84 A C 1.696 179.302 177.584 0.037 0.000 1.185 84 A CA 2.447 54.563 52.037 0.132 0.000 0.639 84 A CB -1.268 17.784 19.000 0.087 0.000 0.820 84 A HN 0.916 nan 8.150 nan 0.000 0.451 85 D N -1.314 119.114 120.400 0.046 0.000 2.378 85 D HA -0.066 4.574 4.640 0.000 0.000 0.222 85 D C 1.483 177.712 176.300 -0.118 0.000 0.980 85 D CA 0.917 54.878 54.000 -0.066 0.000 0.907 85 D CB -0.411 40.359 40.800 -0.050 0.000 0.899 85 D HN 0.498 nan 8.370 nan 0.000 0.527 86 M N -0.154 119.441 119.600 -0.009 0.000 2.595 86 M HA 0.080 4.560 4.480 0.000 0.000 0.248 86 M C 0.324 176.375 176.300 -0.415 0.000 1.119 86 M CA -0.055 55.234 55.300 -0.019 0.000 1.079 86 M CB 0.434 33.195 32.600 0.269 0.000 1.472 86 M HN 0.182 nan 8.290 nan 0.000 0.501 87 C N 1.541 120.479 119.300 -0.602 0.000 2.303 87 C HA 0.340 4.800 4.460 0.000 0.000 0.341 87 C C -0.487 174.141 174.990 -0.603 0.000 1.244 87 C CA -0.790 57.691 59.018 -0.895 0.000 1.765 87 C CB -0.969 26.443 27.740 -0.547 0.000 2.379 87 C HN 0.304 nan 8.230 nan 0.000 0.530 88 Y N 3.546 123.617 120.300 -0.381 0.000 2.387 88 Y HA 0.535 5.085 4.550 0.000 0.000 0.330 88 Y C 1.102 176.908 175.900 -0.158 0.000 1.133 88 Y CA 0.342 58.316 58.100 -0.210 0.000 1.152 88 Y CB 1.379 39.731 38.460 -0.182 0.000 1.215 88 Y HN 0.855 nan 8.280 nan 0.000 0.466 89 G N 0.836 109.652 108.800 0.028 0.000 2.537 89 G HA2 0.104 4.064 3.960 0.000 0.000 0.273 89 G HA3 0.104 4.064 3.960 0.000 0.000 0.273 89 G C -0.850 174.060 174.900 0.018 0.000 1.189 89 G CA -0.555 44.547 45.100 0.003 0.000 0.881 89 G HN 0.612 nan 8.290 nan 0.000 0.535 90 D N -0.672 119.727 120.400 -0.001 0.000 2.533 90 D HA -0.099 4.541 4.640 0.000 0.000 0.236 90 D C 1.098 177.391 176.300 -0.011 0.000 1.137 90 D CA 0.937 54.932 54.000 -0.007 0.000 0.867 90 D CB -0.049 40.740 40.800 -0.017 0.000 1.170 90 D HN 0.664 nan 8.370 nan 0.000 0.474 91 N N 1.267 119.956 118.700 -0.019 0.000 2.754 91 N HA -0.237 4.503 4.740 0.000 0.000 0.248 91 N C -0.596 174.897 175.510 -0.028 0.000 1.093 91 N CA 0.361 53.397 53.050 -0.024 0.000 0.699 91 N CB -0.435 38.042 38.487 -0.016 0.000 1.016 91 N HN 0.593 nan 8.380 nan 0.000 0.552 92 E N -0.043 120.136 120.200 -0.034 0.000 2.292 92 E HA 0.513 4.863 4.350 0.000 0.000 0.258 92 E C -0.052 176.489 176.600 -0.098 0.000 1.115 92 E CA -0.636 55.751 56.400 -0.023 0.000 0.929 92 E CB 0.952 30.689 29.700 0.063 0.000 1.161 92 E HN 0.224 nan 8.360 nan 0.000 0.453 93 I N 2.314 122.835 120.570 -0.083 0.000 2.321 93 I HA 0.260 4.430 4.170 0.000 0.000 0.291 93 I C -0.479 175.492 176.117 -0.243 0.000 0.998 93 I CA -0.303 60.911 61.300 -0.144 0.000 1.227 93 I CB 0.957 38.923 38.000 -0.057 0.000 1.368 93 I HN 0.292 nan 8.210 nan 0.000 0.466 94 I N 8.395 128.683 120.570 -0.470 0.000 2.336 94 I HA 0.314 4.484 4.170 0.000 0.000 0.292 94 I C -2.253 173.748 176.117 -0.193 0.000 0.991 94 I CA -2.104 58.825 61.300 -0.619 0.000 1.227 94 I CB 1.260 38.617 38.000 -1.071 0.000 1.366 94 I HN 0.229 nan 8.210 nan 0.000 0.466 95 P HA -0.030 nan 4.420 nan 0.000 0.267 95 P C 0.376 177.806 177.300 0.217 0.000 1.209 95 P CA 0.002 63.167 63.100 0.108 0.000 0.763 95 P CB 0.335 32.093 31.700 0.098 0.000 0.816 96 F N 3.811 123.860 119.950 0.165 0.000 2.202 96 F HA -0.221 4.306 4.527 0.000 0.000 0.301 96 F C 1.938 177.817 175.800 0.131 0.000 1.082 96 F CA 2.224 60.350 58.000 0.210 0.000 1.313 96 F CB -0.412 38.674 39.000 0.144 0.000 1.024 96 F HN 0.265 nan 8.300 nan 0.000 0.495 97 S N -0.419 115.323 115.700 0.070 0.000 2.522 97 S HA -0.114 4.356 4.470 0.000 0.000 0.227 97 S C 1.961 176.534 174.600 -0.046 0.000 0.986 97 S CA 0.561 58.742 58.200 -0.031 0.000 0.929 97 S CB -0.499 62.738 63.200 0.061 0.000 0.769 97 S HN 0.434 nan 8.310 nan 0.000 0.529 98 R N 1.850 122.351 120.500 0.001 0.000 2.083 98 R HA 0.018 4.358 4.340 0.000 0.000 0.237 98 R C 0.023 176.321 176.300 -0.002 0.000 1.137 98 R CA 1.328 57.444 56.100 0.028 0.000 0.951 98 R CB -0.601 29.750 30.300 0.085 0.000 0.851 98 R HN 0.351 nan 8.270 nan 0.000 0.434 99 V N 1.844 121.732 119.914 -0.042 0.000 2.417 99 V HA 0.273 4.393 4.120 0.000 0.000 0.291 99 V C -0.686 175.333 176.094 -0.125 0.000 1.024 99 V CA -1.070 61.205 62.300 -0.042 0.000 0.861 99 V CB 1.457 33.295 31.823 0.025 0.000 0.985 99 V HN 0.147 nan 8.190 nan 0.000 0.436 100 L N 5.636 126.806 121.223 -0.088 0.000 2.361 100 L HA 0.356 4.696 4.340 0.000 0.000 0.278 100 L C 0.644 177.483 176.870 -0.052 0.000 1.113 100 L CA 0.631 55.411 54.840 -0.100 0.000 0.849 100 L CB 0.072 42.074 42.059 -0.095 0.000 1.155 100 L HN 0.859 nan 8.230 nan 0.000 0.452 101 Q N 3.935 123.718 119.800 -0.028 0.000 2.454 101 Q HA -0.156 4.184 4.340 0.000 0.000 0.341 101 Q C -2.220 173.939 176.000 0.265 0.000 1.437 101 Q CA 0.132 56.022 55.803 0.145 0.000 0.935 101 Q CB -1.414 27.472 28.738 0.246 0.000 1.164 101 Q HN 0.518 nan 8.270 nan 0.000 0.373 102 P HA 0.344 nan 4.420 nan 0.000 0.278 102 P C -0.484 176.785 177.300 -0.053 0.000 1.238 102 P CA -0.100 63.004 63.100 0.007 0.000 0.794 102 P CB 1.009 32.606 31.700 -0.172 0.000 0.955 103 R N 1.572 122.032 120.500 -0.067 0.000 2.725 103 R HA 0.587 4.927 4.340 0.000 0.000 0.277 103 R C -0.536 175.644 176.300 -0.200 0.000 0.987 103 R CA -0.710 55.258 56.100 -0.221 0.000 0.901 103 R CB 1.144 31.218 30.300 -0.377 0.000 1.207 103 R HN 0.395 nan 8.270 nan 0.000 0.463 104 I N -0.757 119.616 120.570 -0.328 0.000 2.648 104 I HA 0.563 4.733 4.170 0.000 0.000 0.304 104 I C -0.260 175.732 176.117 -0.209 0.000 1.009 104 I CA -0.689 60.444 61.300 -0.278 0.000 1.114 104 I CB 1.609 39.328 38.000 -0.469 0.000 1.293 104 I HN 0.588 nan 8.210 nan 0.000 0.449 105 E N 3.010 123.145 120.200 -0.108 0.000 2.383 105 E HA 0.841 5.191 4.350 0.000 0.000 0.275 105 E C -1.524 175.067 176.600 -0.014 0.000 0.918 105 E CA -1.428 54.933 56.400 -0.065 0.000 0.764 105 E CB 2.045 31.711 29.700 -0.057 0.000 1.252 105 E HN 0.788 nan 8.360 nan 0.000 0.449 106 A N 2.135 124.962 122.820 0.011 0.000 2.327 106 A HA 0.482 4.802 4.320 0.000 0.000 0.283 106 A C -0.370 177.240 177.584 0.043 0.000 1.127 106 A CA -0.344 51.714 52.037 0.035 0.000 0.810 106 A CB 0.544 19.572 19.000 0.047 0.000 1.066 106 A HN 0.659 nan 8.150 nan 0.000 0.492 107 E N 0.993 121.221 120.200 0.045 0.000 2.429 107 E HA 0.454 4.804 4.350 0.000 0.000 0.276 107 E C -1.444 175.180 176.600 0.040 0.000 0.953 107 E CA -0.688 55.738 56.400 0.044 0.000 0.787 107 E CB 2.079 31.804 29.700 0.042 0.000 1.307 107 E HN 0.581 nan 8.360 nan 0.000 0.458 108 I N 1.576 122.166 120.570 0.034 0.000 2.331 108 I HA 0.372 4.542 4.170 0.000 0.000 0.292 108 I C -0.241 175.894 176.117 0.029 0.000 0.998 108 I CA -0.314 61.006 61.300 0.032 0.000 1.267 108 I CB 1.317 39.331 38.000 0.022 0.000 1.386 108 I HN 0.466 nan 8.210 nan 0.000 0.476 109 A N 7.895 130.737 122.820 0.036 0.000 2.312 109 A HA 0.857 5.177 4.320 0.000 0.000 0.326 109 A C -0.751 176.861 177.584 0.047 0.000 1.172 109 A CA -0.500 51.554 52.037 0.027 0.000 0.821 109 A CB 0.776 19.794 19.000 0.030 0.000 1.166 109 A HN 0.678 nan 8.150 nan 0.000 0.493 110 L N 2.157 123.401 121.223 0.034 0.000 2.362 110 L HA 0.638 4.978 4.340 0.000 0.000 0.271 110 L C -0.834 176.073 176.870 0.061 0.000 1.002 110 L CA -0.995 53.876 54.840 0.050 0.000 0.818 110 L CB 1.992 44.057 42.059 0.011 0.000 1.298 110 L HN 0.414 nan 8.230 nan 0.000 0.420 111 V N 3.477 123.458 119.914 0.111 0.000 2.555 111 V HA 0.482 4.602 4.120 0.000 0.000 0.302 111 V C -0.045 176.088 176.094 0.064 0.000 1.038 111 V CA -0.573 61.797 62.300 0.118 0.000 0.887 111 V CB 2.130 34.100 31.823 0.244 0.000 0.991 111 V HN 0.496 nan 8.190 nan 0.000 0.434 112 L N 3.793 125.034 121.223 0.030 0.000 2.322 112 L HA 0.515 4.855 4.340 0.000 0.000 0.279 112 L C 1.115 177.974 176.870 -0.017 0.000 1.036 112 L CA -0.666 54.169 54.840 -0.009 0.000 0.807 112 L CB 1.287 43.333 42.059 -0.022 0.000 1.226 112 L HN 0.639 nan 8.230 nan 0.000 0.433 113 N N 2.332 121.007 118.700 -0.043 0.000 2.331 113 N HA -0.052 4.688 4.740 0.000 0.000 0.180 113 N C 0.344 175.834 175.510 -0.032 0.000 1.019 113 N CA 0.644 53.665 53.050 -0.047 0.000 0.881 113 N CB 0.096 38.546 38.487 -0.062 0.000 0.972 113 N HN 0.611 nan 8.380 nan 0.000 0.435 114 R N 0.183 120.664 120.500 -0.032 0.000 2.752 114 R HA 0.295 4.635 4.340 0.000 0.000 0.271 114 R C -1.799 174.481 176.300 -0.033 0.000 1.026 114 R CA -0.606 55.476 56.100 -0.030 0.000 0.901 114 R CB 0.686 30.967 30.300 -0.032 0.000 1.243 114 R HN -0.302 nan 8.270 nan 0.000 0.463 115 D N 1.216 121.597 120.400 -0.032 0.000 2.423 115 D HA 0.218 4.858 4.640 0.000 0.000 0.238 115 D C -0.119 176.154 176.300 -0.045 0.000 1.142 115 D CA 0.216 54.193 54.000 -0.038 0.000 0.884 115 D CB 0.771 41.550 40.800 -0.034 0.000 1.199 115 D HN 0.320 nan 8.370 nan 0.000 0.438 116 L N 3.489 124.679 121.223 -0.056 0.000 2.445 116 L HA 0.212 4.552 4.340 0.000 0.000 0.252 116 L C -1.542 175.287 176.870 -0.069 0.000 1.105 116 L CA -1.244 53.559 54.840 -0.063 0.000 0.943 116 L CB 1.765 43.780 42.059 -0.073 0.000 1.277 116 L HN 0.216 nan 8.230 nan 0.000 0.465 117 P HA -0.001 nan 4.420 nan 0.000 0.230 117 P C 0.610 177.873 177.300 -0.062 0.000 1.168 117 P CA 0.284 63.348 63.100 -0.059 0.000 0.793 117 P CB 0.504 32.176 31.700 -0.046 0.000 0.851 118 A N 0.982 123.768 122.820 -0.057 0.000 2.404 118 A HA 0.311 4.631 4.320 0.000 0.000 0.273 118 A C 1.415 178.959 177.584 -0.066 0.000 1.144 118 A CA 0.159 52.165 52.037 -0.053 0.000 0.806 118 A CB -0.246 18.730 19.000 -0.040 0.000 1.080 118 A HN 0.241 nan 8.150 nan 0.000 0.509 119 T N -0.876 113.638 114.554 -0.066 0.000 3.160 119 T HA -0.017 4.333 4.350 0.000 0.000 0.257 119 T C 0.328 174.987 174.700 -0.068 0.000 1.147 119 T CA 1.031 63.081 62.100 -0.082 0.000 1.064 119 T CB -0.223 68.598 68.868 -0.079 0.000 0.949 119 T HN 0.684 nan 8.240 nan 0.000 0.526 120 D N 0.276 120.647 120.400 -0.047 0.000 2.650 120 D HA 0.196 4.836 4.640 0.000 0.000 0.265 120 D C 0.289 176.578 176.300 -0.017 0.000 1.339 120 D CA -0.852 53.131 54.000 -0.029 0.000 0.816 120 D CB -0.926 39.863 40.800 -0.019 0.000 1.091 120 D HN 0.508 nan 8.370 nan 0.000 0.483 121 I N 2.185 122.738 120.570 -0.028 0.000 2.845 121 I HA -0.023 4.147 4.170 0.000 0.000 0.296 121 I C 0.385 176.508 176.117 0.010 0.000 1.216 121 I CA 0.564 61.854 61.300 -0.018 0.000 1.438 121 I CB 0.659 38.636 38.000 -0.038 0.000 1.342 121 I HN 0.160 nan 8.210 nan 0.000 0.577 122 T N 3.564 118.135 114.554 0.028 0.000 2.944 122 T HA 0.207 4.558 4.350 0.000 0.000 0.284 122 T C 0.783 175.544 174.700 0.102 0.000 1.010 122 T CA -0.514 61.632 62.100 0.076 0.000 1.025 122 T CB 1.202 70.119 68.868 0.080 0.000 1.079 122 T HN 0.599 nan 8.240 nan 0.000 0.516 123 F N 1.922 121.864 119.950 -0.014 0.000 2.087 123 F HA -0.213 4.314 4.527 0.000 0.000 0.299 123 F C 2.360 178.168 175.800 0.013 0.000 1.100 123 F CA 2.658 60.636 58.000 -0.036 0.000 1.226 123 F CB -0.227 38.745 39.000 -0.047 0.000 0.983 123 F HN 0.855 nan 8.300 nan 0.000 0.479 124 D N -0.581 119.985 120.400 0.277 0.000 2.178 124 D HA -0.208 4.432 4.640 0.000 0.000 0.202 124 D C 1.668 178.038 176.300 0.116 0.000 0.974 124 D CA 1.519 55.661 54.000 0.237 0.000 0.841 124 D CB -0.768 40.150 40.800 0.197 0.000 0.953 124 D HN 0.483 nan 8.370 nan 0.000 0.478 125 E N 0.257 120.491 120.200 0.056 0.000 2.106 125 E HA -0.078 4.272 4.350 0.000 0.000 0.192 125 E C 2.253 178.841 176.600 -0.020 0.000 0.984 125 E CA 0.259 56.669 56.400 0.018 0.000 0.806 125 E CB -0.065 29.639 29.700 0.006 0.000 0.750 125 E HN 0.185 nan 8.360 nan 0.000 0.458 126 L N -0.069 121.105 121.223 -0.082 0.000 2.093 126 L HA -0.189 4.151 4.340 0.000 0.000 0.208 126 L C 1.981 178.757 176.870 -0.157 0.000 1.085 126 L CA 1.356 56.102 54.840 -0.155 0.000 0.755 126 L CB -0.236 41.668 42.059 -0.258 0.000 0.904 126 L HN 0.092 nan 8.230 nan 0.000 0.435 127 Y N 0.300 120.479 120.300 -0.202 0.000 2.114 127 Y HA -0.347 4.203 4.550 0.000 0.000 0.282 127 Y C 2.652 178.490 175.900 -0.104 0.000 1.165 127 Y CA 2.129 60.132 58.100 -0.163 0.000 1.148 127 Y CB -0.699 37.681 38.460 -0.135 0.000 0.972 127 Y HN 0.391 nan 8.280 nan 0.000 0.504 128 N N -0.265 118.495 118.700 0.100 0.000 2.520 128 N HA -0.109 4.631 4.740 0.000 0.000 0.185 128 N C 1.364 176.868 175.510 -0.009 0.000 1.068 128 N CA 0.788 53.856 53.050 0.030 0.000 0.911 128 N CB -0.015 38.480 38.487 0.013 0.000 0.961 128 N HN 0.357 nan 8.380 nan 0.000 0.446 129 A N 0.120 122.926 122.820 -0.023 0.000 2.267 129 A HA 0.254 4.574 4.320 0.000 0.000 0.213 129 A C 0.811 178.364 177.584 -0.051 0.000 1.192 129 A CA -0.303 51.708 52.037 -0.044 0.000 0.851 129 A CB 0.193 19.161 19.000 -0.053 0.000 0.881 129 A HN 0.154 nan 8.150 nan 0.000 0.494 130 I N 0.479 121.022 120.570 -0.045 0.000 2.396 130 I HA 0.090 4.260 4.170 0.000 0.000 0.289 130 I C 1.296 177.361 176.117 -0.086 0.000 1.056 130 I CA -0.027 61.246 61.300 -0.045 0.000 1.365 130 I CB 1.380 39.367 38.000 -0.022 0.000 1.407 130 I HN 0.458 nan 8.210 nan 0.000 0.509 131 E N 5.828 125.959 120.200 -0.116 0.000 2.057 131 E HA 0.026 4.376 4.350 0.000 0.000 0.190 131 E C -0.466 175.845 176.600 -0.481 0.000 0.969 131 E CA 0.543 56.757 56.400 -0.310 0.000 0.812 131 E CB 0.411 29.954 29.700 -0.261 0.000 0.777 131 E HN 0.571 nan 8.360 nan 0.000 0.455 132 W N 0.156 121.465 121.300 0.014 0.000 2.936 132 W HA 0.460 5.120 4.660 0.000 0.000 0.338 132 W C -1.240 175.290 176.519 0.018 0.000 1.121 132 W CA -1.158 56.198 57.345 0.019 0.000 1.209 132 W CB 1.923 31.395 29.460 0.019 0.000 1.420 132 W HN -0.187 nan 8.180 nan 0.000 0.516 133 V N 5.813 125.917 119.914 0.317 0.000 2.448 133 V HA 0.811 4.931 4.120 0.000 0.000 0.295 133 V C -0.918 175.275 176.094 0.164 0.000 1.025 133 V CA -0.732 61.681 62.300 0.187 0.000 0.859 133 V CB 0.915 32.814 31.823 0.126 0.000 0.988 133 V HN 0.538 nan 8.190 nan 0.000 0.431 134 L N 4.032 125.320 121.223 0.109 0.000 2.376 134 L HA 0.839 5.179 4.340 0.000 0.000 0.258 134 L C -2.908 173.994 176.870 0.052 0.000 1.013 134 L CA -2.105 52.775 54.840 0.066 0.000 0.822 134 L CB 2.310 44.385 42.059 0.026 0.000 1.388 134 L HN 0.372 nan 8.230 nan 0.000 0.413 135 P HA 0.437 nan 4.420 nan 0.000 0.279 135 P C -1.111 176.216 177.300 0.045 0.000 1.239 135 P CA -0.044 63.078 63.100 0.036 0.000 0.789 135 P CB 1.903 33.615 31.700 0.019 0.000 0.933 136 A N 3.344 126.197 122.820 0.055 0.000 2.515 136 A HA 0.736 5.056 4.320 0.000 0.000 0.296 136 A C -1.153 176.477 177.584 0.077 0.000 1.094 136 A CA -0.831 51.257 52.037 0.083 0.000 0.718 136 A CB 1.162 20.223 19.000 0.102 0.000 1.307 136 A HN 0.463 nan 8.150 nan 0.000 0.408 137 L N 0.915 122.197 121.223 0.097 0.000 2.329 137 L HA 0.556 4.896 4.340 0.000 0.000 0.279 137 L C 0.116 177.061 176.870 0.126 0.000 1.014 137 L CA -0.330 54.559 54.840 0.081 0.000 0.814 137 L CB 1.880 43.977 42.059 0.063 0.000 1.257 137 L HN 0.825 nan 8.230 nan 0.000 0.424 138 E N 2.127 122.383 120.200 0.094 0.000 2.145 138 E HA 0.342 4.692 4.350 0.000 0.000 0.270 138 E C -1.362 175.293 176.600 0.092 0.000 0.906 138 E CA -0.677 55.800 56.400 0.128 0.000 0.761 138 E CB 2.025 31.788 29.700 0.104 0.000 1.116 138 E HN 0.296 nan 8.360 nan 0.000 0.408 139 V N 6.113 126.109 119.914 0.137 0.000 2.322 139 V HA 0.092 4.212 4.120 0.000 0.000 0.258 139 V C 0.449 176.627 176.094 0.140 0.000 1.074 139 V CA -0.557 61.819 62.300 0.127 0.000 0.909 139 V CB 0.223 32.167 31.823 0.202 0.000 1.090 139 V HN 0.464 nan 8.190 nan 0.000 0.486 140 V N 2.685 122.678 119.914 0.131 0.000 2.834 140 V HA 0.985 5.105 4.120 0.000 0.000 0.301 140 V C 0.630 176.900 176.094 0.294 0.000 1.066 140 V CA 0.041 62.471 62.300 0.216 0.000 1.052 140 V CB 1.197 33.194 31.823 0.290 0.000 1.021 140 V HN 0.767 nan 8.190 nan 0.000 0.480 141 G N 0.983 109.926 108.800 0.237 0.000 2.672 141 G HA2 0.595 4.555 3.960 0.000 0.000 0.292 141 G HA3 0.595 4.555 3.960 0.000 0.000 0.292 141 G C -1.256 173.500 174.900 -0.240 0.000 1.375 141 G CA -0.468 44.713 45.100 0.135 0.000 0.890 141 G HN 1.047 nan 8.290 nan 0.000 0.476 142 S N -1.021 114.363 115.700 -0.526 0.000 2.561 142 S HA 0.495 4.965 4.470 0.000 0.000 0.303 142 S C 0.594 174.927 174.600 -0.445 0.000 1.110 142 S CA -0.679 57.036 58.200 -0.808 0.000 1.034 142 S CB 1.483 63.683 63.200 -1.666 0.000 1.010 142 S HN 0.441 nan 8.310 nan 0.000 0.482 143 R N 2.763 123.064 120.500 -0.331 0.000 2.310 143 R HA 0.420 4.760 4.340 0.000 0.000 0.202 143 R C -0.303 175.868 176.300 -0.215 0.000 0.933 143 R CA 0.340 56.307 56.100 -0.220 0.000 1.054 143 R CB -0.271 29.929 30.300 -0.167 0.000 0.985 143 R HN 0.572 nan 8.270 nan 0.000 0.489 144 I N 0.585 120.984 120.570 -0.286 0.000 2.377 144 I HA 0.237 4.407 4.170 0.000 0.000 0.293 144 I C 0.356 176.347 176.117 -0.209 0.000 0.987 144 I CA -0.993 60.173 61.300 -0.224 0.000 1.185 144 I CB 1.406 39.276 38.000 -0.216 0.000 1.341 144 I HN -0.073 nan 8.210 nan 0.000 0.455 145 R N 5.608 126.035 120.500 -0.122 0.000 2.489 145 R HA -0.147 4.193 4.340 0.000 0.000 0.287 145 R C -0.138 176.141 176.300 -0.036 0.000 0.902 145 R CA 0.879 56.938 56.100 -0.068 0.000 1.136 145 R CB -0.122 30.152 30.300 -0.043 0.000 0.872 145 R HN 0.676 nan 8.270 nan 0.000 0.421 146 D N 3.501 123.909 120.400 0.014 0.000 2.792 146 D HA -0.243 4.397 4.640 0.000 0.000 0.231 146 D C -0.311 176.111 176.300 0.204 0.000 1.160 146 D CA 1.405 55.465 54.000 0.100 0.000 0.697 146 D CB -0.898 39.943 40.800 0.068 0.000 1.070 146 D HN 0.832 nan 8.370 nan 0.000 0.426 147 W N -0.317 120.964 121.300 -0.031 0.000 5.400 147 W HA -0.281 4.379 4.660 0.000 0.000 0.357 147 W C 0.900 177.400 176.519 -0.031 0.000 1.291 147 W CA 1.001 58.325 57.345 -0.035 0.000 0.911 147 W CB -2.159 27.279 29.460 -0.036 0.000 2.382 147 W HN 0.202 nan 8.180 nan 0.000 1.557 148 S N 1.085 116.839 115.700 0.089 0.000 3.517 148 S HA 0.420 4.890 4.470 0.000 0.000 0.284 148 S C -0.222 174.388 174.600 0.017 0.000 1.260 148 S CA -0.305 57.929 58.200 0.057 0.000 0.975 148 S CB -0.381 62.835 63.200 0.026 0.000 1.540 148 S HN 0.158 nan 8.310 nan 0.000 0.506 149 I N 4.311 124.911 120.570 0.051 0.000 2.465 149 I HA 0.465 4.636 4.170 0.000 0.000 0.291 149 I C -0.236 175.903 176.117 0.035 0.000 1.014 149 I CA -0.222 61.087 61.300 0.015 0.000 1.093 149 I CB 1.897 39.907 38.000 0.017 0.000 1.267 149 I HN 0.491 nan 8.210 nan 0.000 0.431 150 Q N 4.158 123.967 119.800 0.015 0.000 2.252 150 Q HA 0.296 4.636 4.340 0.000 0.000 0.256 150 Q C 0.685 176.720 176.000 0.059 0.000 1.020 150 Q CA -0.624 55.212 55.803 0.055 0.000 0.913 150 Q CB 0.983 29.756 28.738 0.058 0.000 1.286 150 Q HN 0.631 nan 8.270 nan 0.000 0.480 151 F N 1.071 121.002 119.950 -0.031 0.000 2.063 151 F HA -0.277 4.250 4.527 0.000 0.000 0.298 151 F C 1.911 177.655 175.800 -0.093 0.000 1.109 151 F CA 1.933 59.904 58.000 -0.049 0.000 1.212 151 F CB -0.294 38.688 39.000 -0.030 0.000 0.973 151 F HN 0.320 nan 8.300 nan 0.000 0.480 152 V N 0.668 120.584 119.914 0.004 0.000 2.490 152 V HA -0.288 3.832 4.120 0.000 0.000 0.250 152 V C 2.053 178.016 176.094 -0.218 0.000 1.061 152 V CA 2.344 64.571 62.300 -0.123 0.000 1.064 152 V CB -0.619 31.227 31.823 0.039 0.000 0.670 152 V HN 0.405 nan 8.190 nan 0.000 0.461 153 D N -0.388 119.916 120.400 -0.160 0.000 2.084 153 D HA -0.130 4.510 4.640 0.000 0.000 0.196 153 D C 2.190 178.348 176.300 -0.236 0.000 0.985 153 D CA 2.048 55.947 54.000 -0.169 0.000 0.826 153 D CB -0.408 40.320 40.800 -0.120 0.000 0.978 153 D HN 0.488 nan 8.370 nan 0.000 0.456 154 T N 1.259 115.657 114.554 -0.261 0.000 2.652 154 T HA -0.119 4.231 4.350 0.000 0.000 0.267 154 T C 2.393 176.874 174.700 -0.365 0.000 1.039 154 T CA 1.034 62.965 62.100 -0.281 0.000 1.153 154 T CB -0.744 67.980 68.868 -0.240 0.000 0.863 154 T HN -0.045 nan 8.240 nan 0.000 0.428 155 V N 2.232 121.808 119.914 -0.564 0.000 2.282 155 V HA -0.221 3.899 4.120 0.000 0.000 0.249 155 V C 3.067 178.859 176.094 -0.504 0.000 1.057 155 V CA 1.825 63.692 62.300 -0.722 0.000 1.032 155 V CB -1.450 29.663 31.823 -1.184 0.000 0.645 155 V HN 0.611 nan 8.190 nan 0.000 0.447 156 A N -0.234 122.353 122.820 -0.389 0.000 1.940 156 A HA -0.269 4.051 4.320 0.000 0.000 0.219 156 A C 1.832 179.302 177.584 -0.190 0.000 1.176 156 A CA 2.015 53.905 52.037 -0.245 0.000 0.631 156 A CB -0.592 18.294 19.000 -0.190 0.000 0.814 156 A HN 0.544 nan 8.150 nan 0.000 0.446 157 D N -0.509 119.767 120.400 -0.207 0.000 2.504 157 D HA 0.034 4.674 4.640 0.000 0.000 0.243 157 D C 0.313 176.531 176.300 -0.137 0.000 1.203 157 D CA 0.003 53.901 54.000 -0.170 0.000 0.847 157 D CB -1.106 39.569 40.800 -0.208 0.000 0.973 157 D HN 0.307 nan 8.370 nan 0.000 0.490 158 N N 0.844 119.469 118.700 -0.125 0.000 2.725 158 N HA -0.308 4.432 4.740 0.000 0.000 0.251 158 N C 0.115 175.579 175.510 -0.076 0.000 1.031 158 N CA 0.994 54.003 53.050 -0.069 0.000 0.720 158 N CB -1.502 37.002 38.487 0.028 0.000 0.930 158 N HN 0.319 nan 8.380 nan 0.000 0.543 159 A N -0.658 122.065 122.820 -0.162 0.000 2.783 159 A HA -0.180 4.140 4.320 0.000 0.000 0.292 159 A C 1.169 178.719 177.584 -0.057 0.000 1.495 159 A CA 1.800 53.759 52.037 -0.130 0.000 0.787 159 A CB -2.099 16.862 19.000 -0.065 0.000 1.017 159 A HN 1.761 nan 8.150 nan 0.000 0.516 160 S N -3.518 112.124 115.700 -0.096 0.000 3.614 160 S HA -0.252 4.218 4.470 0.000 0.000 0.360 160 S C 0.594 175.206 174.600 0.020 0.000 1.023 160 S CA 0.626 58.775 58.200 -0.086 0.000 1.114 160 S CB -2.670 60.477 63.200 -0.087 0.000 0.907 160 S HN 1.541 nan 8.310 nan 0.000 0.470 161 C N 0.709 120.030 119.300 0.035 0.000 2.652 161 C HA 0.571 5.031 4.460 0.000 0.000 0.412 161 C C 1.883 176.935 174.990 0.104 0.000 1.294 161 C CA 0.421 59.497 59.018 0.097 0.000 2.127 161 C CB 0.567 28.381 27.740 0.124 0.000 2.691 161 C HN 0.836 nan 8.230 nan 0.000 0.615 162 G N 1.403 110.291 108.800 0.145 0.000 2.474 162 G HA2 0.562 4.522 3.960 0.000 0.000 0.205 162 G HA3 0.562 4.522 3.960 0.000 0.000 0.205 162 G C -0.047 174.971 174.900 0.197 0.000 1.934 162 G CA 0.768 45.954 45.100 0.143 0.000 0.713 162 G HN 1.048 nan 8.290 nan 0.000 0.773 163 V N -2.146 117.902 119.914 0.224 0.000 3.182 163 V HA 0.895 5.015 4.120 0.000 0.000 0.308 163 V C -1.152 175.131 176.094 0.316 0.000 1.240 163 V CA -1.308 61.151 62.300 0.266 0.000 1.063 163 V CB 1.357 33.354 31.823 0.290 0.000 1.076 163 V HN 1.144 nan 8.190 nan 0.000 0.446 164 Y N 0.311 120.722 120.300 0.185 0.000 2.588 164 Y HA 0.910 5.460 4.550 0.000 0.000 0.343 164 Y C -0.937 175.055 175.900 0.153 0.000 1.065 164 Y CA -1.159 57.020 58.100 0.132 0.000 1.038 164 Y CB 1.707 40.225 38.460 0.096 0.000 1.297 164 Y HN 1.047 nan 8.280 nan 0.000 0.467 165 V N 3.351 123.379 119.914 0.191 0.000 2.735 165 V HA 0.738 4.858 4.120 0.000 0.000 0.310 165 V C -1.511 174.671 176.094 0.147 0.000 1.061 165 V CA -0.968 61.392 62.300 0.100 0.000 0.913 165 V CB 1.580 33.430 31.823 0.044 0.000 1.005 165 V HN 0.858 nan 8.190 nan 0.000 0.428 166 I N 5.647 126.279 120.570 0.102 0.000 2.441 166 I HA 0.796 4.966 4.170 0.000 0.000 0.295 166 I C 0.871 177.007 176.117 0.032 0.000 0.994 166 I CA 0.258 61.614 61.300 0.094 0.000 1.144 166 I CB 1.956 40.024 38.000 0.114 0.000 1.314 166 I HN 0.896 nan 8.210 nan 0.000 0.445 167 G N 3.007 111.818 108.800 0.018 0.000 3.099 167 G HA2 0.869 4.829 3.960 0.000 0.000 0.151 167 G HA3 0.869 4.829 3.960 0.000 0.000 0.151 167 G C -0.531 174.352 174.900 -0.028 0.000 1.265 167 G CA -0.420 44.674 45.100 -0.010 0.000 0.981 167 G HN 0.834 nan 8.290 nan 0.000 0.601 168 G N -1.569 107.213 108.800 -0.030 0.000 2.559 168 G HA2 0.611 4.571 3.960 0.000 0.000 0.291 168 G HA3 0.611 4.571 3.960 0.000 0.000 0.291 168 G C -3.356 171.535 174.900 -0.015 0.000 1.424 168 G CA -0.765 44.313 45.100 -0.037 0.000 0.786 168 G HN 0.506 nan 8.290 nan 0.000 0.485 169 P HA 0.470 nan 4.420 nan 0.000 0.274 169 P C -0.109 177.172 177.300 -0.031 0.000 1.237 169 P CA -0.139 62.948 63.100 -0.023 0.000 0.793 169 P CB 0.950 32.655 31.700 0.008 0.000 0.977 170 A N 2.264 125.016 122.820 -0.113 0.000 2.450 170 A HA 0.283 4.603 4.320 0.000 0.000 0.255 170 A C -0.035 177.622 177.584 0.122 0.000 1.096 170 A CA -0.023 51.926 52.037 -0.146 0.000 0.778 170 A CB -0.278 18.309 19.000 -0.687 0.000 1.031 170 A HN 0.427 nan 8.150 nan 0.000 0.494 171 Q N 1.699 121.686 119.800 0.311 0.000 2.377 171 Q HA 0.399 4.739 4.340 0.000 0.000 0.271 171 Q C -0.632 175.615 176.000 0.412 0.000 1.077 171 Q CA -0.924 55.076 55.803 0.329 0.000 0.820 171 Q CB 1.882 30.733 28.738 0.188 0.000 1.347 171 Q HN 0.709 nan 8.270 nan 0.000 0.444 172 R N 1.794 122.436 120.500 0.238 0.000 2.490 172 R HA 0.219 4.559 4.340 0.000 0.000 0.278 172 R C -1.507 174.834 176.300 0.067 0.000 1.069 172 R CA -1.698 54.428 56.100 0.042 0.000 1.080 172 R CB 0.098 30.369 30.300 -0.048 0.000 1.030 172 R HN 0.409 nan 8.270 nan 0.000 0.491 173 P HA -0.060 nan 4.420 nan 0.000 0.219 173 P C 0.076 177.431 177.300 0.092 0.000 1.150 173 P CA 0.723 63.890 63.100 0.111 0.000 0.814 173 P CB 0.130 31.918 31.700 0.147 0.000 0.787 174 A N 0.346 123.182 122.820 0.026 0.000 2.553 174 A HA 0.374 4.694 4.320 0.000 0.000 0.258 174 A C 1.590 179.182 177.584 0.013 0.000 1.069 174 A CA 0.791 52.821 52.037 -0.011 0.000 0.767 174 A CB -1.409 17.573 19.000 -0.030 0.000 0.997 174 A HN 0.414 nan 8.150 nan 0.000 0.512 175 G N 1.598 110.402 108.800 0.006 0.000 2.225 175 G HA2 -0.208 3.752 3.960 0.000 0.000 0.254 175 G HA3 -0.208 3.752 3.960 0.000 0.000 0.254 175 G C 0.285 175.219 174.900 0.057 0.000 0.988 175 G CA 0.204 45.318 45.100 0.024 0.000 0.625 175 G HN 0.786 nan 8.290 nan 0.000 0.527 176 L N 1.498 122.773 121.223 0.086 0.000 2.410 176 L HA 0.297 4.637 4.340 0.000 0.000 0.273 176 L C 0.109 177.054 176.870 0.126 0.000 1.152 176 L CA -0.221 54.682 54.840 0.106 0.000 0.855 176 L CB 0.801 42.934 42.059 0.124 0.000 1.129 176 L HN 0.187 nan 8.230 nan 0.000 0.463 177 D N 4.028 124.489 120.400 0.100 0.000 2.393 177 D HA 0.175 4.815 4.640 0.000 0.000 0.232 177 D C 0.612 176.960 176.300 0.080 0.000 1.192 177 D CA 0.012 54.074 54.000 0.102 0.000 0.882 177 D CB 0.891 41.736 40.800 0.074 0.000 1.038 177 D HN 0.352 nan 8.370 nan 0.000 0.499 178 L N 3.349 124.630 121.223 0.097 0.000 2.554 178 L HA 0.161 4.501 4.340 0.000 0.000 0.225 178 L C 2.240 178.957 176.870 -0.255 0.000 1.104 178 L CA 0.104 54.922 54.840 -0.037 0.000 0.866 178 L CB 0.131 42.200 42.059 0.017 0.000 1.047 178 L HN 0.329 nan 8.230 nan 0.000 0.468 179 K N 0.768 121.082 120.400 -0.144 0.000 2.099 179 K HA 0.001 4.321 4.320 0.000 0.000 0.203 179 K C 0.678 177.242 176.600 -0.061 0.000 1.047 179 K CA 0.951 57.144 56.287 -0.157 0.000 0.963 179 K CB 0.256 32.812 32.500 0.094 0.000 0.759 179 K HN 0.193 nan 8.250 nan 0.000 0.451 180 N N 0.653 119.350 118.700 -0.006 0.000 2.451 180 N HA 0.082 4.822 4.740 0.000 0.000 0.264 180 N C -1.070 174.445 175.510 0.008 0.000 1.167 180 N CA -0.410 52.643 53.050 0.006 0.000 0.898 180 N CB 0.396 38.897 38.487 0.023 0.000 1.176 180 N HN 0.254 nan 8.380 nan 0.000 0.507 181 C N 0.137 119.435 119.300 -0.004 0.000 2.289 181 C HA 0.752 5.213 4.460 0.000 0.000 0.340 181 C C 1.160 176.160 174.990 0.017 0.000 1.152 181 C CA -1.873 57.152 59.018 0.012 0.000 1.650 181 C CB -1.353 26.394 27.740 0.012 0.000 2.203 181 C HN 0.357 nan 8.230 nan 0.000 0.511 182 A N 6.606 129.441 122.820 0.026 0.000 2.477 182 A HA 0.513 4.833 4.320 0.000 0.000 0.246 182 A C 0.148 177.760 177.584 0.047 0.000 1.078 182 A CA 0.117 52.173 52.037 0.031 0.000 0.770 182 A CB 0.195 19.212 19.000 0.028 0.000 1.011 182 A HN 1.008 nan 8.150 nan 0.000 0.494 183 M N 2.800 122.430 119.600 0.051 0.000 2.311 183 M HA 0.390 4.870 4.480 0.000 0.000 0.325 183 M C -1.212 175.134 176.300 0.077 0.000 1.061 183 M CA -0.220 55.122 55.300 0.070 0.000 0.957 183 M CB 1.377 34.014 32.600 0.063 0.000 1.646 183 M HN 0.623 nan 8.290 nan 0.000 0.434 184 K N 5.546 126.012 120.400 0.110 0.000 2.376 184 K HA 0.539 4.859 4.320 0.000 0.000 0.257 184 K C -1.326 175.370 176.600 0.159 0.000 0.939 184 K CA -0.492 55.862 56.287 0.111 0.000 0.809 184 K CB 2.859 35.411 32.500 0.085 0.000 1.121 184 K HN 0.842 nan 8.250 nan 0.000 0.425 185 M N 2.140 121.821 119.600 0.135 0.000 2.326 185 M HA 0.252 4.732 4.480 0.000 0.000 0.306 185 M C -0.825 175.575 176.300 0.167 0.000 1.054 185 M CA -0.367 55.033 55.300 0.167 0.000 0.922 185 M CB 1.958 34.646 32.600 0.147 0.000 1.632 185 M HN 0.669 nan 8.290 nan 0.000 0.436 186 T N 1.589 116.254 114.554 0.186 0.000 2.885 186 T HA 0.617 4.967 4.350 0.000 0.000 0.285 186 T C -0.808 173.948 174.700 0.094 0.000 1.019 186 T CA -0.943 61.232 62.100 0.124 0.000 1.010 186 T CB 1.818 70.741 68.868 0.091 0.000 1.022 186 T HN 0.847 nan 8.240 nan 0.000 0.466 187 R N 2.262 122.741 120.500 -0.035 0.000 2.439 187 R HA 0.335 4.675 4.340 0.000 0.000 0.310 187 R C -0.469 175.691 176.300 -0.233 0.000 0.955 187 R CA -0.449 55.449 56.100 -0.336 0.000 0.853 187 R CB 0.344 30.386 30.300 -0.430 0.000 1.171 187 R HN 0.821 nan 8.270 nan 0.000 0.449 188 N N 4.097 122.649 118.700 -0.247 0.000 2.716 188 N HA -0.280 4.460 4.740 0.000 0.000 0.250 188 N C -0.644 174.818 175.510 -0.079 0.000 1.033 188 N CA 1.440 54.404 53.050 -0.143 0.000 0.727 188 N CB -1.089 37.313 38.487 -0.141 0.000 0.950 188 N HN 1.045 nan 8.380 nan 0.000 0.541 189 N N -1.929 116.740 118.700 -0.052 0.000 2.984 189 N HA -0.197 4.543 4.740 0.000 0.000 0.227 189 N C -0.576 174.927 175.510 -0.012 0.000 0.903 189 N CA 1.690 54.729 53.050 -0.019 0.000 0.995 189 N CB -0.406 38.070 38.487 -0.018 0.000 1.065 189 N HN 0.845 nan 8.380 nan 0.000 0.585 190 E N 0.649 120.837 120.200 -0.019 0.000 2.256 190 E HA 0.435 4.785 4.350 0.000 0.000 0.267 190 E C -0.704 175.902 176.600 0.011 0.000 0.892 190 E CA -0.711 55.685 56.400 -0.006 0.000 0.775 190 E CB 2.079 31.770 29.700 -0.013 0.000 1.207 190 E HN 0.063 nan 8.360 nan 0.000 0.420 191 E N 1.544 121.756 120.200 0.020 0.000 2.376 191 E HA 0.051 4.401 4.350 0.000 0.000 0.266 191 E C 0.430 177.056 176.600 0.043 0.000 1.009 191 E CA 0.032 56.456 56.400 0.040 0.000 0.902 191 E CB 1.095 30.814 29.700 0.031 0.000 0.972 191 E HN 0.543 nan 8.360 nan 0.000 0.439 192 V N 0.193 120.149 119.914 0.071 0.000 3.451 192 V HA 0.352 4.472 4.120 0.000 0.000 0.288 192 V C 0.244 176.375 176.094 0.063 0.000 1.502 192 V CA -0.354 61.989 62.300 0.071 0.000 1.026 192 V CB 0.974 32.863 31.823 0.111 0.000 0.840 192 V HN 0.340 nan 8.190 nan 0.000 0.437 193 S N 0.151 115.891 115.700 0.066 0.000 2.543 193 S HA 0.762 5.232 4.470 0.000 0.000 0.274 193 S C -0.767 173.866 174.600 0.055 0.000 1.149 193 S CA 0.362 58.591 58.200 0.049 0.000 0.866 193 S CB 2.041 65.265 63.200 0.040 0.000 1.111 193 S HN 1.254 nan 8.310 nan 0.000 0.457 194 S N 1.671 117.399 115.700 0.047 0.000 2.625 194 S HA 1.022 5.492 4.470 0.000 0.000 0.271 194 S C -0.055 174.578 174.600 0.054 0.000 1.161 194 S CA -0.122 58.108 58.200 0.051 0.000 0.820 194 S CB 1.208 64.433 63.200 0.042 0.000 1.137 194 S HN 1.694 nan 8.310 nan 0.000 0.470 195 G N 0.285 109.116 108.800 0.052 0.000 2.364 195 G HA2 0.680 4.640 3.960 0.000 0.000 0.286 195 G HA3 0.680 4.640 3.960 0.000 0.000 0.286 195 G C -1.975 172.944 174.900 0.033 0.000 1.241 195 G CA -0.500 44.630 45.100 0.051 0.000 0.887 195 G HN 1.207 nan 8.290 nan 0.000 0.484 196 R N -1.668 118.842 120.500 0.017 0.000 2.712 196 R HA 0.586 4.926 4.340 0.000 0.000 0.272 196 R C 1.019 177.304 176.300 -0.026 0.000 1.032 196 R CA -0.245 55.855 56.100 -0.001 0.000 0.874 196 R CB 0.995 31.292 30.300 -0.005 0.000 1.256 196 R HN 1.255 nan 8.270 nan 0.000 0.468 197 G N 0.463 109.237 108.800 -0.043 0.000 2.475 197 G HA2 -0.343 3.617 3.960 0.000 0.000 0.220 197 G HA3 -0.343 3.617 3.960 0.000 0.000 0.220 197 G C 1.246 176.089 174.900 -0.094 0.000 1.125 197 G CA 1.278 46.326 45.100 -0.087 0.000 0.755 197 G HN 0.722 nan 8.290 nan 0.000 0.565 198 S N 0.537 116.194 115.700 -0.071 0.000 2.474 198 S HA -0.012 4.458 4.470 0.000 0.000 0.235 198 S C 1.784 176.328 174.600 -0.094 0.000 0.997 198 S CA 1.236 59.403 58.200 -0.054 0.000 0.949 198 S CB -0.176 63.007 63.200 -0.028 0.000 0.766 198 S HN 0.607 nan 8.310 nan 0.000 0.517 199 E N 0.056 120.168 120.200 -0.147 0.000 2.347 199 E HA -0.006 4.344 4.350 0.000 0.000 0.196 199 E C 0.371 176.713 176.600 -0.430 0.000 1.008 199 E CA 0.347 56.550 56.400 -0.328 0.000 0.852 199 E CB -0.144 29.323 29.700 -0.387 0.000 0.783 199 E HN 0.531 nan 8.360 nan 0.000 0.505 200 C N 2.210 121.391 119.300 -0.198 0.000 2.225 200 C HA 0.244 4.704 4.460 0.000 0.000 0.437 200 C C 1.163 176.131 174.990 -0.037 0.000 1.039 200 C CA -0.315 58.645 59.018 -0.096 0.000 1.406 200 C CB -2.239 25.487 27.740 -0.023 0.000 1.548 200 C HN 0.501 nan 8.230 nan 0.000 0.515 201 L N 3.698 124.885 121.223 -0.060 0.000 3.737 201 L HA -0.288 4.052 4.340 0.000 0.000 0.418 201 L C 1.504 178.385 176.870 0.019 0.000 1.216 201 L CA 1.001 55.827 54.840 -0.023 0.000 0.915 201 L CB -1.545 40.513 42.059 -0.003 0.000 1.834 201 L HN 1.079 nan 8.230 nan 0.000 0.943 202 G N -1.284 107.515 108.800 -0.002 0.000 2.320 202 G HA2 -0.325 3.635 3.960 0.000 0.000 0.242 202 G HA3 -0.325 3.635 3.960 0.000 0.000 0.242 202 G C 0.108 175.083 174.900 0.124 0.000 1.033 202 G CA 0.573 45.695 45.100 0.036 0.000 0.620 202 G HN 0.786 nan 8.290 nan 0.000 0.517 203 H N -0.477 118.614 119.070 0.035 0.000 3.136 203 H HA 0.277 4.833 4.556 0.000 0.000 0.313 203 H C -2.539 172.845 175.328 0.093 0.000 1.103 203 H CA -0.177 55.923 56.048 0.087 0.000 1.437 203 H CB 1.448 31.306 29.762 0.161 0.000 2.063 203 H HN -0.037 nan 8.280 nan 0.000 0.495 204 P HA -0.088 nan 4.420 nan 0.000 0.217 204 P C 1.717 179.121 177.300 0.173 0.000 1.148 204 P CA 1.073 64.229 63.100 0.093 0.000 0.828 204 P CB 0.324 32.018 31.700 -0.011 0.000 0.783 205 L N -1.539 119.888 121.223 0.341 0.000 2.376 205 L HA -0.075 4.265 4.340 0.000 0.000 0.219 205 L C 1.887 178.815 176.870 0.096 0.000 1.133 205 L CA 0.848 55.688 54.840 0.000 0.000 0.816 205 L CB -0.790 40.924 42.059 -0.574 0.000 0.933 205 L HN 0.031 nan 8.230 nan 0.000 0.449 206 N N 0.899 119.782 118.700 0.305 0.000 2.142 206 N HA -0.129 4.611 4.740 0.000 0.000 0.186 206 N C 1.973 177.612 175.510 0.215 0.000 1.023 206 N CA 1.501 54.712 53.050 0.269 0.000 0.852 206 N CB -0.155 38.469 38.487 0.229 0.000 0.998 206 N HN 0.284 nan 8.380 nan 0.000 0.424 207 A N 0.975 123.899 122.820 0.172 0.000 1.902 207 A HA 0.043 4.363 4.320 0.000 0.000 0.217 207 A C 2.352 180.070 177.584 0.223 0.000 1.181 207 A CA 1.862 54.005 52.037 0.177 0.000 0.623 207 A CB -0.774 18.291 19.000 0.108 0.000 0.818 207 A HN 0.309 nan 8.150 nan 0.000 0.443 208 A N -0.610 122.283 122.820 0.122 0.000 1.933 208 A HA 0.028 4.348 4.320 0.000 0.000 0.218 208 A C 2.230 179.846 177.584 0.053 0.000 1.175 208 A CA 1.722 53.795 52.037 0.060 0.000 0.628 208 A CB -0.856 18.126 19.000 -0.030 0.000 0.814 208 A HN 0.357 nan 8.150 nan 0.000 0.444 209 V N -1.987 117.968 119.914 0.069 0.000 2.295 209 V HA -0.265 3.855 4.120 0.000 0.000 0.246 209 V C 2.182 178.340 176.094 0.106 0.000 1.049 209 V CA 1.919 64.257 62.300 0.064 0.000 1.024 209 V CB -1.004 30.883 31.823 0.107 0.000 0.648 209 V HN 0.872 nan 8.190 nan 0.000 0.447 210 W N 0.489 121.800 121.300 0.019 0.000 2.318 210 W HA -0.281 4.379 4.660 0.000 0.000 0.313 210 W C 2.214 178.734 176.519 0.001 0.000 1.221 210 W CA 2.205 59.565 57.345 0.026 0.000 1.266 210 W CB -0.364 29.130 29.460 0.055 0.000 1.150 210 W HN 0.234 nan 8.180 nan 0.000 0.496 211 L N 1.568 122.896 121.223 0.174 0.000 2.017 211 L HA -0.040 4.300 4.340 0.000 0.000 0.208 211 L C 2.540 179.245 176.870 -0.276 0.000 1.073 211 L CA 2.872 57.655 54.840 -0.095 0.000 0.745 211 L CB -1.514 40.618 42.059 0.121 0.000 0.894 211 L HN 0.072 nan 8.230 nan 0.000 0.432 212 A N -0.331 122.394 122.820 -0.159 0.000 1.917 212 A HA -0.259 4.061 4.320 0.000 0.000 0.219 212 A C 2.425 179.881 177.584 -0.213 0.000 1.182 212 A CA 2.083 54.021 52.037 -0.166 0.000 0.633 212 A CB -0.591 18.345 19.000 -0.106 0.000 0.819 212 A HN 0.538 nan 8.150 nan 0.000 0.448 213 R N -0.770 119.588 120.500 -0.238 0.000 2.062 213 R HA -0.074 4.266 4.340 0.000 0.000 0.231 213 R C 2.302 178.399 176.300 -0.338 0.000 1.136 213 R CA 1.281 57.232 56.100 -0.250 0.000 0.948 213 R CB -0.300 29.865 30.300 -0.224 0.000 0.845 213 R HN 0.307 nan 8.270 nan 0.000 0.430 214 K N 0.411 120.487 120.400 -0.541 0.000 2.034 214 K HA -0.165 4.155 4.320 0.000 0.000 0.214 214 K C 2.059 178.402 176.600 -0.428 0.000 1.051 214 K CA 1.561 57.506 56.287 -0.570 0.000 0.931 214 K CB -0.183 31.784 32.500 -0.889 0.000 0.715 214 K HN 0.139 nan 8.250 nan 0.000 0.446 215 M N -0.030 119.301 119.600 -0.449 0.000 2.149 215 M HA -0.125 4.355 4.480 0.000 0.000 0.261 215 M C 2.331 178.484 176.300 -0.245 0.000 1.064 215 M CA 1.486 56.562 55.300 -0.374 0.000 1.102 215 M CB -1.269 31.117 32.600 -0.357 0.000 1.369 215 M HN 0.120 nan 8.290 nan 0.000 0.408 216 A N 0.262 122.953 122.820 -0.215 0.000 1.898 216 A HA -0.128 4.192 4.320 0.000 0.000 0.216 216 A C 2.408 179.909 177.584 -0.138 0.000 1.181 216 A CA 2.290 54.236 52.037 -0.153 0.000 0.620 216 A CB -0.870 18.050 19.000 -0.133 0.000 0.819 216 A HN 0.603 nan 8.150 nan 0.000 0.442 217 S N -1.125 114.478 115.700 -0.161 0.000 2.461 217 S HA 0.024 4.494 4.470 0.000 0.000 0.228 217 S C 1.400 175.926 174.600 -0.125 0.000 1.005 217 S CA 0.977 59.097 58.200 -0.132 0.000 0.942 217 S CB -0.267 62.850 63.200 -0.138 0.000 0.776 217 S HN 0.177 nan 8.310 nan 0.000 0.514 218 L N 1.746 122.878 121.223 -0.151 0.000 2.599 218 L HA 0.376 4.716 4.340 0.000 0.000 0.230 218 L C 1.881 178.690 176.870 -0.103 0.000 1.141 218 L CA 0.775 55.536 54.840 -0.131 0.000 0.877 218 L CB -1.134 40.831 42.059 -0.157 0.000 1.009 218 L HN 0.617 nan 8.230 nan 0.000 0.447 219 G N -0.017 108.725 108.800 -0.097 0.000 2.153 219 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 219 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 219 G C 0.361 175.221 174.900 -0.066 0.000 0.994 219 G CA 0.347 45.404 45.100 -0.072 0.000 0.698 219 G HN 0.510 nan 8.290 nan 0.000 0.521 220 E N 0.522 120.668 120.200 -0.091 0.000 3.406 220 E HA 0.284 4.634 4.350 0.000 0.000 0.210 220 E C -2.720 173.812 176.600 -0.114 0.000 1.167 220 E CA -1.959 54.392 56.400 -0.082 0.000 1.132 220 E CB 1.287 30.945 29.700 -0.070 0.000 1.309 220 E HN 0.293 nan 8.360 nan 0.000 0.424 221 P HA -0.050 nan 4.420 nan 0.000 0.267 221 P C 0.050 177.288 177.300 -0.103 0.000 1.200 221 P CA -0.004 63.031 63.100 -0.108 0.000 0.772 221 P CB 0.692 32.343 31.700 -0.082 0.000 0.855 222 L N 2.817 123.971 121.223 -0.115 0.000 2.499 222 L HA 0.074 4.414 4.340 0.000 0.000 0.273 222 L C 1.395 178.224 176.870 -0.068 0.000 1.195 222 L CA 0.361 55.142 54.840 -0.098 0.000 0.882 222 L CB -0.122 41.876 42.059 -0.102 0.000 1.133 222 L HN 0.305 nan 8.230 nan 0.000 0.483 223 R N 1.147 121.614 120.500 -0.054 0.000 2.536 223 R HA 0.260 4.600 4.340 0.000 0.000 0.279 223 R C 0.041 176.325 176.300 -0.027 0.000 1.001 223 R CA -0.728 55.350 56.100 -0.036 0.000 1.027 223 R CB 1.396 31.680 30.300 -0.027 0.000 1.096 223 R HN 0.582 nan 8.270 nan 0.000 0.502 224 T N -0.415 114.127 114.554 -0.020 0.000 2.934 224 T HA 0.136 4.486 4.350 0.000 0.000 0.306 224 T C 1.262 175.964 174.700 0.002 0.000 1.042 224 T CA 1.397 63.490 62.100 -0.012 0.000 1.145 224 T CB 0.197 69.058 68.868 -0.011 0.000 0.982 224 T HN 0.799 nan 8.240 nan 0.000 0.544 225 G N 3.794 112.603 108.800 0.015 0.000 2.217 225 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 225 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 225 G C -0.035 174.884 174.900 0.033 0.000 0.990 225 G CA 0.123 45.245 45.100 0.036 0.000 0.627 225 G HN 0.835 nan 8.290 nan 0.000 0.522 226 D N 0.234 120.640 120.400 0.009 0.000 2.423 226 D HA 0.412 5.052 4.640 0.000 0.000 0.238 226 D C 0.589 176.890 176.300 0.002 0.000 1.142 226 D CA 0.148 54.144 54.000 -0.006 0.000 0.884 226 D CB 1.158 41.938 40.800 -0.033 0.000 1.199 226 D HN 0.439 nan 8.370 nan 0.000 0.438 227 I N 2.000 122.563 120.570 -0.011 0.000 2.392 227 I HA 0.354 4.524 4.170 0.000 0.000 0.295 227 I C -0.747 175.332 176.117 -0.063 0.000 0.985 227 I CA -0.598 60.689 61.300 -0.022 0.000 1.221 227 I CB 0.715 38.703 38.000 -0.020 0.000 1.366 227 I HN 0.203 nan 8.210 nan 0.000 0.467 228 I N 7.943 128.484 120.570 -0.049 0.000 2.418 228 I HA 0.305 4.475 4.170 0.000 0.000 0.287 228 I C -0.849 175.239 176.117 -0.048 0.000 1.008 228 I CA -0.595 60.677 61.300 -0.047 0.000 1.104 228 I CB 1.689 39.676 38.000 -0.020 0.000 1.264 228 I HN 0.384 nan 8.210 nan 0.000 0.438 229 L N 5.920 127.103 121.223 -0.066 0.000 2.260 229 L HA 0.259 4.599 4.340 0.000 0.000 0.289 229 L C 1.320 178.198 176.870 0.013 0.000 1.057 229 L CA -0.248 54.564 54.840 -0.046 0.000 0.811 229 L CB 1.305 43.309 42.059 -0.092 0.000 1.184 229 L HN 0.701 nan 8.230 nan 0.000 0.429 230 T N -1.227 113.342 114.554 0.026 0.000 3.129 230 T HA 0.367 4.717 4.350 0.000 0.000 0.251 230 T C 0.766 175.501 174.700 0.058 0.000 1.117 230 T CA 0.193 62.323 62.100 0.049 0.000 1.034 230 T CB 0.172 69.064 68.868 0.041 0.000 0.968 230 T HN 0.877 nan 8.240 nan 0.000 0.526 231 G N 0.506 109.339 108.800 0.056 0.000 2.484 231 G HA2 0.401 4.361 3.960 0.000 0.000 0.685 231 G HA3 0.401 4.361 3.960 0.000 0.000 0.685 231 G C -0.384 174.567 174.900 0.086 0.000 1.294 231 G CA -0.680 44.463 45.100 0.072 0.000 0.879 231 G HN 0.865 nan 8.290 nan 0.000 0.646 232 A N 0.052 122.938 122.820 0.110 0.000 2.520 232 A HA 0.588 4.908 4.320 0.000 0.000 0.245 232 A C 1.558 179.288 177.584 0.242 0.000 1.072 232 A CA 0.542 52.649 52.037 0.117 0.000 0.761 232 A CB 0.203 19.207 19.000 0.006 0.000 1.004 232 A HN 1.294 nan 8.150 nan 0.000 0.499 233 L N 2.287 123.599 121.223 0.147 0.000 2.341 233 L HA 0.228 4.568 4.340 0.000 0.000 0.214 233 L C 1.364 178.335 176.870 0.168 0.000 1.115 233 L CA 0.928 55.844 54.840 0.126 0.000 0.820 233 L CB -0.169 41.931 42.059 0.067 0.000 0.944 233 L HN 0.833 nan 8.230 nan 0.000 0.452 234 G N -1.562 107.332 108.800 0.156 0.000 2.687 234 G HA2 0.487 4.447 3.960 0.000 0.000 0.291 234 G HA3 0.487 4.447 3.960 0.000 0.000 0.291 234 G C -2.977 171.920 174.900 -0.006 0.000 1.420 234 G CA -0.848 44.330 45.100 0.130 0.000 0.796 234 G HN -0.343 nan 8.290 nan 0.000 0.485 235 P HA 0.233 nan 4.420 nan 0.000 0.268 235 P C 0.504 177.731 177.300 -0.122 0.000 1.205 235 P CA -0.155 62.866 63.100 -0.132 0.000 0.771 235 P CB 0.543 32.192 31.700 -0.085 0.000 0.858 236 M N 2.388 121.884 119.600 -0.174 0.000 2.226 236 M HA 0.482 4.962 4.480 0.000 0.000 0.324 236 M C -0.207 175.981 176.300 -0.185 0.000 1.112 236 M CA -0.507 54.681 55.300 -0.187 0.000 1.176 236 M CB 0.685 33.138 32.600 -0.244 0.000 1.430 236 M HN 0.162 nan 8.290 nan 0.000 0.462 237 V N 0.084 119.885 119.914 -0.188 0.000 2.962 237 V HA 0.926 5.046 4.120 0.000 0.000 0.313 237 V C -0.387 175.602 176.094 -0.175 0.000 1.099 237 V CA -0.674 61.544 62.300 -0.137 0.000 0.971 237 V CB 1.527 33.345 31.823 -0.009 0.000 1.028 237 V HN 1.211 nan 8.190 nan 0.000 0.430 238 A N 3.405 126.156 122.820 -0.115 0.000 2.425 238 A HA 0.654 4.974 4.320 0.000 0.000 0.249 238 A C -0.066 177.520 177.584 0.003 0.000 1.084 238 A CA -0.228 51.747 52.037 -0.102 0.000 0.781 238 A CB 0.443 19.398 19.000 -0.075 0.000 1.019 238 A HN 1.439 nan 8.150 nan 0.000 0.490 239 V N 3.718 123.599 119.914 -0.054 0.000 2.439 239 V HA 0.233 4.353 4.120 0.000 0.000 0.282 239 V C 0.095 176.259 176.094 0.118 0.000 1.039 239 V CA -0.411 61.875 62.300 -0.023 0.000 0.913 239 V CB 1.008 32.556 31.823 -0.459 0.000 0.983 239 V HN 1.013 nan 8.190 nan 0.000 0.460 240 N N 2.095 120.844 118.700 0.083 0.000 2.404 240 N HA 0.718 5.458 4.740 0.000 0.000 0.297 240 N C -0.211 175.090 175.510 -0.347 0.000 1.163 240 N CA -0.687 52.325 53.050 -0.063 0.000 0.864 240 N CB 1.373 39.801 38.487 -0.099 0.000 1.247 240 N HN 0.846 nan 8.380 nan 0.000 0.510 241 A N 0.392 122.590 122.820 -1.037 0.000 2.584 241 A HA 0.360 4.680 4.320 0.000 0.000 0.239 241 A C 1.506 178.904 177.584 -0.310 0.000 1.043 241 A CA 0.938 52.409 52.037 -0.944 0.000 0.756 241 A CB -1.126 17.299 19.000 -0.959 0.000 0.963 241 A HN 1.037 nan 8.150 nan 0.000 0.511 242 G N 2.011 110.753 108.800 -0.096 0.000 2.234 242 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 242 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 242 G C 0.049 174.953 174.900 0.006 0.000 0.987 242 G CA 0.419 45.504 45.100 -0.025 0.000 0.625 242 G HN 0.900 nan 8.290 nan 0.000 0.532 243 D N 0.417 120.826 120.400 0.015 0.000 2.488 243 D HA 0.329 4.969 4.640 0.000 0.000 0.238 243 D C 0.793 177.100 176.300 0.012 0.000 1.138 243 D CA 0.338 54.289 54.000 -0.083 0.000 0.873 243 D CB 0.546 41.246 40.800 -0.166 0.000 1.183 243 D HN 0.429 nan 8.370 nan 0.000 0.458 244 R N 2.941 123.333 120.500 -0.181 0.000 2.310 244 R HA 0.296 4.636 4.340 0.000 0.000 0.324 244 R C -1.143 175.032 176.300 -0.208 0.000 0.955 244 R CA -0.567 55.485 56.100 -0.079 0.000 0.830 244 R CB 0.284 30.553 30.300 -0.052 0.000 1.154 244 R HN 0.225 nan 8.270 nan 0.000 0.458 245 F N 2.260 122.284 119.950 0.124 0.000 2.436 245 F HA 0.331 4.858 4.527 0.000 0.000 0.340 245 F C 0.338 176.173 175.800 0.059 0.000 1.113 245 F CA -0.495 57.568 58.000 0.106 0.000 1.022 245 F CB 1.895 40.991 39.000 0.160 0.000 1.128 245 F HN 0.457 nan 8.300 nan 0.000 0.466 246 E N 2.118 122.452 120.200 0.222 0.000 2.248 246 E HA 0.796 5.146 4.350 0.000 0.000 0.267 246 E C -1.659 175.011 176.600 0.116 0.000 0.877 246 E CA -0.874 55.594 56.400 0.114 0.000 0.759 246 E CB 1.794 31.539 29.700 0.075 0.000 1.182 246 E HN 0.686 nan 8.360 nan 0.000 0.418 247 A N 4.346 127.162 122.820 -0.006 0.000 2.371 247 A HA 0.531 4.851 4.320 0.000 0.000 0.311 247 A C -1.411 176.093 177.584 -0.133 0.000 1.068 247 A CA -0.643 51.412 52.037 0.030 0.000 0.744 247 A CB 0.947 19.979 19.000 0.054 0.000 1.239 247 A HN 0.713 nan 8.150 nan 0.000 0.435 248 H N 2.009 121.111 119.070 0.053 0.000 2.505 248 H HA 0.464 5.020 4.556 0.000 0.000 0.338 248 H C -1.201 174.151 175.328 0.039 0.000 1.057 248 H CA -0.245 55.829 56.048 0.043 0.000 1.202 248 H CB 1.719 31.503 29.762 0.037 0.000 1.466 248 H HN 0.501 nan 8.280 nan 0.000 0.499 249 I N 2.668 123.310 120.570 0.120 0.000 2.405 249 I HA 0.037 4.207 4.170 0.000 0.000 0.280 249 I C 0.622 176.787 176.117 0.080 0.000 1.027 249 I CA -0.364 60.987 61.300 0.085 0.000 1.161 249 I CB 1.399 39.433 38.000 0.056 0.000 1.300 249 I HN 0.484 nan 8.210 nan 0.000 0.463 250 E N 5.015 125.261 120.200 0.076 0.000 2.900 250 E HA -0.101 4.249 4.350 0.000 0.000 0.259 250 E C 1.326 177.960 176.600 0.056 0.000 0.918 250 E CA 1.376 57.813 56.400 0.063 0.000 0.960 250 E CB 0.343 30.071 29.700 0.047 0.000 0.908 250 E HN 0.957 nan 8.360 nan 0.000 0.511 251 G N 3.627 112.462 108.800 0.058 0.000 2.184 251 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 251 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 251 G C 0.709 175.646 174.900 0.062 0.000 0.975 251 G CA 0.608 45.742 45.100 0.057 0.000 0.642 251 G HN 0.599 nan 8.290 nan 0.000 0.536 252 I N -0.823 119.784 120.570 0.062 0.000 3.570 252 I HA 0.573 4.743 4.170 0.000 0.000 0.270 252 I C 1.537 177.687 176.117 0.055 0.000 1.162 252 I CA 1.066 62.403 61.300 0.062 0.000 1.413 252 I CB 0.852 38.887 38.000 0.058 0.000 1.437 252 I HN 0.731 nan 8.210 nan 0.000 0.457 253 G N 0.260 109.090 108.800 0.050 0.000 2.373 253 G HA2 0.297 4.257 3.960 0.000 0.000 0.250 253 G HA3 0.297 4.257 3.960 0.000 0.000 0.250 253 G C -1.408 173.496 174.900 0.007 0.000 1.304 253 G CA 0.087 45.208 45.100 0.034 0.000 0.948 253 G HN 0.350 nan 8.290 nan 0.000 0.474 254 S N -1.551 114.121 115.700 -0.047 0.000 2.588 254 S HA 0.857 5.327 4.470 0.000 0.000 0.275 254 S C -0.948 173.583 174.600 -0.115 0.000 1.130 254 S CA -0.079 58.026 58.200 -0.159 0.000 0.855 254 S CB 1.828 64.808 63.200 -0.366 0.000 1.116 254 S HN 1.943 nan 8.310 nan 0.000 0.472 255 V N -0.401 119.439 119.914 -0.123 0.000 2.789 255 V HA 1.002 5.122 4.120 0.000 0.000 0.311 255 V C -0.069 175.997 176.094 -0.047 0.000 1.073 255 V CA -0.665 61.603 62.300 -0.053 0.000 0.921 255 V CB 1.037 32.858 31.823 -0.004 0.000 1.009 255 V HN 1.501 nan 8.190 nan 0.000 0.426 256 A N 2.098 124.907 122.820 -0.018 0.000 2.475 256 A HA 1.072 5.392 4.320 0.000 0.000 0.301 256 A C -0.467 177.121 177.584 0.006 0.000 1.059 256 A CA -0.225 51.819 52.037 0.011 0.000 0.710 256 A CB 2.010 21.008 19.000 -0.004 0.000 1.288 256 A HN 2.229 nan 8.150 nan 0.000 0.408 257 A N 0.712 123.552 122.820 0.033 0.000 2.520 257 A HA 0.842 5.162 4.320 0.000 0.000 0.298 257 A C -0.537 177.022 177.584 -0.041 0.000 1.051 257 A CA -0.411 51.580 52.037 -0.076 0.000 0.690 257 A CB 1.391 20.295 19.000 -0.159 0.000 1.281 257 A HN 1.013 nan 8.150 nan 0.000 0.402 258 T N 1.417 115.867 114.554 -0.173 0.000 2.841 258 T HA 0.653 5.003 4.350 0.000 0.000 0.283 258 T C -0.867 173.698 174.700 -0.225 0.000 1.000 258 T CA -0.053 62.004 62.100 -0.071 0.000 0.977 258 T CB 0.639 69.485 68.868 -0.037 0.000 0.979 258 T HN 0.343 nan 8.240 nan 0.000 0.446 259 F N 2.002 121.995 119.950 0.071 0.000 2.422 259 F HA 0.484 5.011 4.527 0.000 0.000 0.333 259 F C 1.505 177.341 175.800 0.060 0.000 1.095 259 F CA -0.707 57.354 58.000 0.101 0.000 1.038 259 F CB 1.365 40.508 39.000 0.238 0.000 1.156 259 F HN 0.682 nan 8.300 nan 0.000 0.483 260 S N 1.429 117.261 115.700 0.221 0.000 2.562 260 S HA 0.460 4.930 4.470 0.000 0.000 0.256 260 S C 0.136 174.798 174.600 0.104 0.000 1.248 260 S CA -0.671 57.608 58.200 0.131 0.000 0.988 260 S CB 0.420 63.690 63.200 0.117 0.000 1.035 260 S HN 0.534 nan 8.310 nan 0.000 0.548 261 S N 0.000 115.736 115.700 0.060 0.000 2.498 261 S HA 0.000 4.470 4.470 0.000 0.000 0.327 261 S CA 0.000 58.200 58.200 0.000 0.000 1.107 261 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517