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 1u7t_1_C DATA FIRST_RESID 7 DATA SEQUENCE SVKGLVAVIT GGASGLGLAT AERLVGQGAS AVLLDLPNSG GEAQAKKLGN DATA SEQUENCE NCVFAPADVT SEKDVQTALA LAKGKFGRVD VAVNCAGIAV ASKTYNLKKG DATA SEQUENCE QTHTLEDFQR VLDVNLMGTF NVIRLVAGEM GQNEPDQGGQ RGVIINTASV DATA SEQUENCE AAFEGQVGQA AYSASKGGIV GMTLPIARDL APIGIRVMTI APGLFGTPLL DATA SEQUENCE TSLPEKVRNF LASQVPFPSR LGDPAEYAHL VQAIIENPFL NGEVIRLDGA DATA SEQUENCE IRMQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.582 174.600 -0.030 0.000 1.055 7 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 7 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 8 V N -1.414 118.479 119.914 -0.035 0.000 3.649 8 V HA 0.587 4.707 4.120 0.000 0.000 0.275 8 V C 0.921 176.989 176.094 -0.044 0.000 1.281 8 V CA 0.888 63.162 62.300 -0.042 0.000 1.143 8 V CB -1.142 30.651 31.823 -0.049 0.000 0.892 8 V HN 1.455 nan 8.190 nan 0.000 0.441 9 K N 1.190 121.569 120.400 -0.036 0.000 2.491 9 K HA 0.410 4.730 4.320 0.000 0.000 0.279 9 K C 1.545 178.122 176.600 -0.040 0.000 1.026 9 K CA 0.803 57.069 56.287 -0.036 0.000 1.070 9 K CB -1.055 31.430 32.500 -0.025 0.000 0.887 9 K HN 1.855 nan 8.250 nan 0.000 0.481 10 G N 0.824 109.592 108.800 -0.052 0.000 2.234 10 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 10 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 10 G C 0.443 175.303 174.900 -0.067 0.000 0.987 10 G CA 0.313 45.382 45.100 -0.053 0.000 0.625 10 G HN 0.776 nan 8.290 nan 0.000 0.532 11 L N 0.704 121.885 121.223 -0.070 0.000 2.467 11 L HA 0.463 4.803 4.340 0.000 0.000 0.270 11 L C 0.703 177.506 176.870 -0.113 0.000 1.205 11 L CA -0.447 54.350 54.840 -0.071 0.000 0.828 11 L CB 1.098 43.121 42.059 -0.059 0.000 1.101 11 L HN -0.017 nan 8.230 nan 0.000 0.479 12 V N 1.921 121.780 119.914 -0.093 0.000 2.384 12 V HA 0.607 4.727 4.120 0.000 0.000 0.287 12 V C 0.135 176.187 176.094 -0.069 0.000 1.020 12 V CA -0.498 61.730 62.300 -0.119 0.000 0.850 12 V CB 1.309 33.104 31.823 -0.047 0.000 0.987 12 V HN 0.835 nan 8.190 nan 0.000 0.436 13 A N 4.818 127.590 122.820 -0.080 0.000 2.343 13 A HA 0.834 5.154 4.320 0.000 0.000 0.316 13 A C -0.768 176.813 177.584 -0.004 0.000 1.104 13 A CA -0.556 51.459 52.037 -0.036 0.000 0.768 13 A CB 1.624 20.600 19.000 -0.040 0.000 1.213 13 A HN 0.615 nan 8.150 nan 0.000 0.456 14 V N 3.890 123.811 119.914 0.011 0.000 2.383 14 V HA 0.345 4.465 4.120 0.000 0.000 0.275 14 V C -0.267 175.842 176.094 0.025 0.000 1.036 14 V CA 0.020 62.336 62.300 0.028 0.000 0.889 14 V CB 0.841 32.678 31.823 0.022 0.000 0.985 14 V HN 0.692 nan 8.190 nan 0.000 0.459 15 I N 4.936 125.530 120.570 0.040 0.000 2.390 15 I HA 0.301 4.471 4.170 0.000 0.000 0.283 15 I C 0.606 176.754 176.117 0.051 0.000 1.016 15 I CA -0.317 61.010 61.300 0.045 0.000 1.151 15 I CB 1.928 39.959 38.000 0.051 0.000 1.293 15 I HN 0.683 nan 8.210 nan 0.000 0.458 16 T N 1.694 116.272 114.554 0.039 0.000 2.910 16 T HA 0.460 4.810 4.350 0.000 0.000 0.293 16 T C 1.126 175.848 174.700 0.038 0.000 1.015 16 T CA 0.296 62.419 62.100 0.038 0.000 1.094 16 T CB 1.527 70.409 68.868 0.023 0.000 0.968 16 T HN 1.028 nan 8.240 nan 0.000 0.521 17 G N 1.445 110.272 108.800 0.045 0.000 2.198 17 G HA2 -0.173 3.787 3.960 0.000 0.000 0.260 17 G HA3 -0.173 3.787 3.960 0.000 0.000 0.260 17 G C 0.899 175.819 174.900 0.035 0.000 1.025 17 G CA 0.210 45.329 45.100 0.033 0.000 0.769 17 G HN 1.475 nan 8.290 nan 0.000 0.507 18 G N -0.553 108.285 108.800 0.064 0.000 2.848 18 G HA2 0.377 4.337 3.960 0.000 0.000 0.208 18 G HA3 0.377 4.337 3.960 0.000 0.000 0.208 18 G C 1.504 176.433 174.900 0.048 0.000 1.152 18 G CA 1.463 46.601 45.100 0.063 0.000 0.789 18 G HN 1.476 nan 8.290 nan 0.000 0.531 19 A N -0.589 122.252 122.820 0.035 0.000 2.218 19 A HA 0.555 4.875 4.320 0.000 0.000 0.209 19 A C 1.145 178.715 177.584 -0.023 0.000 1.168 19 A CA 0.905 52.930 52.037 -0.019 0.000 0.804 19 A CB 0.086 19.046 19.000 -0.068 0.000 0.834 19 A HN 0.425 nan 8.150 nan 0.000 0.482 20 S N -3.574 112.120 115.700 -0.010 0.000 2.625 20 S HA 0.545 5.015 4.470 0.000 0.000 0.271 20 S C 0.791 175.378 174.600 -0.021 0.000 1.161 20 S CA 0.470 58.660 58.200 -0.017 0.000 0.820 20 S CB 0.669 63.858 63.200 -0.020 0.000 1.137 20 S HN 1.828 nan 8.310 nan 0.000 0.470 21 G N 2.296 111.083 108.800 -0.021 0.000 2.684 21 G HA2 -0.310 3.650 3.960 0.000 0.000 0.342 21 G HA3 -0.310 3.650 3.960 0.000 0.000 0.342 21 G C 0.985 175.852 174.900 -0.056 0.000 1.316 21 G CA 0.998 46.078 45.100 -0.033 0.000 0.994 21 G HN 1.056 nan 8.290 nan 0.000 0.541 22 L N 1.223 122.356 121.223 -0.151 0.000 2.046 22 L HA 0.045 4.385 4.340 0.000 0.000 0.208 22 L C 3.339 180.158 176.870 -0.084 0.000 1.077 22 L CA 1.703 56.391 54.840 -0.253 0.000 0.747 22 L CB -1.074 40.526 42.059 -0.766 0.000 0.896 22 L HN 0.677 nan 8.230 nan 0.000 0.432 23 G N 0.410 109.171 108.800 -0.064 0.000 2.418 23 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 23 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 23 G C 1.595 176.520 174.900 0.041 0.000 1.158 23 G CA 0.787 45.900 45.100 0.022 0.000 0.771 23 G HN 0.228 nan 8.290 nan 0.000 0.545 24 L N 1.319 122.555 121.223 0.022 0.000 2.056 24 L HA 0.209 4.549 4.340 0.000 0.000 0.207 24 L C 3.013 179.906 176.870 0.039 0.000 1.078 24 L CA 2.135 56.991 54.840 0.027 0.000 0.749 24 L CB -0.696 41.370 42.059 0.011 0.000 0.901 24 L HN 0.217 nan 8.230 nan 0.000 0.433 25 A N -1.536 121.313 122.820 0.049 0.000 1.933 25 A HA -0.182 4.138 4.320 0.000 0.000 0.218 25 A C 2.238 179.873 177.584 0.085 0.000 1.175 25 A CA 2.190 54.269 52.037 0.070 0.000 0.628 25 A CB -1.163 17.892 19.000 0.091 0.000 0.814 25 A HN 0.525 nan 8.150 nan 0.000 0.444 26 T N 0.316 114.934 114.554 0.108 0.000 2.708 26 T HA -0.013 4.337 4.350 0.000 0.000 0.266 26 T C 2.282 177.011 174.700 0.048 0.000 1.037 26 T CA 1.610 63.765 62.100 0.092 0.000 1.146 26 T CB -0.522 68.425 68.868 0.132 0.000 0.865 26 T HN 0.604 nan 8.240 nan 0.000 0.435 27 A N 1.629 124.476 122.820 0.045 0.000 1.892 27 A HA -0.211 4.109 4.320 0.000 0.000 0.218 27 A C 2.186 179.782 177.584 0.020 0.000 1.188 27 A CA 2.049 54.103 52.037 0.028 0.000 0.631 27 A CB -0.770 18.252 19.000 0.037 0.000 0.822 27 A HN 0.585 nan 8.150 nan 0.000 0.447 28 E N -1.018 119.199 120.200 0.028 0.000 2.049 28 E HA -0.262 4.088 4.350 0.000 0.000 0.198 28 E C 2.357 178.969 176.600 0.019 0.000 1.007 28 E CA 1.625 58.039 56.400 0.024 0.000 0.809 28 E CB -0.199 29.518 29.700 0.030 0.000 0.749 28 E HN 0.610 nan 8.360 nan 0.000 0.450 29 R N 0.670 121.186 120.500 0.027 0.000 2.073 29 R HA -0.151 4.189 4.340 0.000 0.000 0.234 29 R C 2.377 178.679 176.300 0.003 0.000 1.134 29 R CA 1.236 57.350 56.100 0.022 0.000 0.952 29 R CB -0.224 30.096 30.300 0.034 0.000 0.850 29 R HN 0.162 nan 8.270 nan 0.000 0.433 30 L N 0.085 121.304 121.223 -0.007 0.000 2.056 30 L HA -0.143 4.197 4.340 0.000 0.000 0.207 30 L C 2.502 179.351 176.870 -0.034 0.000 1.078 30 L CA 0.901 55.725 54.840 -0.027 0.000 0.749 30 L CB -0.410 41.628 42.059 -0.036 0.000 0.901 30 L HN 0.097 nan 8.230 nan 0.000 0.433 31 V N 0.426 120.323 119.914 -0.030 0.000 2.343 31 V HA -0.207 3.913 4.120 0.000 0.000 0.247 31 V C 2.593 178.674 176.094 -0.021 0.000 1.051 31 V CA 1.991 64.270 62.300 -0.035 0.000 1.036 31 V CB -1.113 30.697 31.823 -0.022 0.000 0.654 31 V HN 0.585 nan 8.190 nan 0.000 0.451 32 G N -1.270 107.525 108.800 -0.008 0.000 2.479 32 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 32 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 32 G C 1.316 176.213 174.900 -0.006 0.000 1.115 32 G CA 0.344 45.443 45.100 -0.002 0.000 0.757 32 G HN 0.515 nan 8.290 nan 0.000 0.560 33 Q N -0.316 119.476 119.800 -0.013 0.000 2.246 33 Q HA 0.214 4.554 4.340 0.000 0.000 0.202 33 Q C 1.512 177.497 176.000 -0.025 0.000 0.883 33 Q CA 0.476 56.269 55.803 -0.016 0.000 0.952 33 Q CB 0.763 29.489 28.738 -0.019 0.000 1.078 33 Q HN 0.519 nan 8.270 nan 0.000 0.493 34 G N 0.715 109.497 108.800 -0.030 0.000 2.141 34 G HA2 -0.253 3.707 3.960 0.000 0.000 0.242 34 G HA3 -0.253 3.707 3.960 0.000 0.000 0.242 34 G C 0.297 175.159 174.900 -0.062 0.000 0.982 34 G CA 0.157 45.235 45.100 -0.038 0.000 0.662 34 G HN 0.540 nan 8.290 nan 0.000 0.527 35 A N -0.383 122.390 122.820 -0.077 0.000 2.242 35 A HA 0.891 5.211 4.320 0.000 0.000 0.304 35 A C 0.634 178.105 177.584 -0.188 0.000 1.100 35 A CA 0.564 52.531 52.037 -0.117 0.000 0.860 35 A CB 0.920 19.860 19.000 -0.099 0.000 1.168 35 A HN 1.042 nan 8.150 nan 0.000 0.503 36 S N -0.676 114.838 115.700 -0.309 0.000 2.509 36 S HA 0.708 5.178 4.470 0.000 0.000 0.297 36 S C -0.231 174.115 174.600 -0.423 0.000 1.118 36 S CA -0.083 57.781 58.200 -0.560 0.000 1.074 36 S CB 1.601 64.040 63.200 -1.268 0.000 1.038 36 S HN 1.282 nan 8.310 nan 0.000 0.498 37 A N 1.962 124.608 122.820 -0.289 0.000 2.365 37 A HA 0.775 5.095 4.320 0.000 0.000 0.318 37 A C -1.036 176.595 177.584 0.079 0.000 1.091 37 A CA -0.684 51.305 52.037 -0.080 0.000 0.763 37 A CB 1.077 20.065 19.000 -0.019 0.000 1.248 37 A HN 0.613 nan 8.150 nan 0.000 0.442 38 V N 3.371 123.351 119.914 0.111 0.000 2.334 38 V HA 0.275 4.395 4.120 0.000 0.000 0.281 38 V C -0.324 175.845 176.094 0.125 0.000 1.016 38 V CA -0.212 62.189 62.300 0.167 0.000 0.832 38 V CB 1.081 32.998 31.823 0.157 0.000 0.999 38 V HN 0.723 nan 8.190 nan 0.000 0.439 39 L N 6.112 127.436 121.223 0.169 0.000 2.312 39 L HA 0.417 4.757 4.340 0.000 0.000 0.287 39 L C -0.079 176.917 176.870 0.210 0.000 1.091 39 L CA -0.083 54.876 54.840 0.198 0.000 0.846 39 L CB 0.622 42.835 42.059 0.256 0.000 1.219 39 L HN 0.505 nan 8.230 nan 0.000 0.439 40 L N 4.503 125.796 121.223 0.117 0.000 2.295 40 L HA 0.375 4.715 4.340 0.000 0.000 0.288 40 L C -0.513 176.434 176.870 0.128 0.000 1.079 40 L CA 0.356 55.233 54.840 0.063 0.000 0.830 40 L CB 0.391 42.462 42.059 0.020 0.000 1.200 40 L HN 0.615 nan 8.230 nan 0.000 0.438 41 D N 3.402 123.938 120.400 0.227 0.000 2.615 41 D HA 0.333 4.973 4.640 0.000 0.000 0.267 41 D C -0.682 175.780 176.300 0.271 0.000 1.236 41 D CA -0.500 53.650 54.000 0.251 0.000 0.839 41 D CB 1.983 42.943 40.800 0.265 0.000 1.380 41 D HN 0.283 nan 8.370 nan 0.000 0.433 42 L N 1.815 123.145 121.223 0.180 0.000 2.483 42 L HA 0.127 4.467 4.340 0.000 0.000 0.275 42 L C -1.206 175.808 176.870 0.240 0.000 1.220 42 L CA -1.089 53.841 54.840 0.149 0.000 0.833 42 L CB 0.354 42.464 42.059 0.085 0.000 1.102 42 L HN 0.332 nan 8.230 nan 0.000 0.490 43 P HA -0.155 nan 4.420 nan 0.000 0.218 43 P C 0.801 178.184 177.300 0.137 0.000 1.148 43 P CA 1.257 64.494 63.100 0.229 0.000 0.822 43 P CB -0.085 31.691 31.700 0.125 0.000 0.784 44 N N -0.725 118.023 118.700 0.081 0.000 2.457 44 N HA -0.049 4.691 4.740 0.000 0.000 0.180 44 N C 0.739 176.251 175.510 0.003 0.000 1.050 44 N CA 0.348 53.419 53.050 0.035 0.000 0.906 44 N CB -0.471 38.032 38.487 0.027 0.000 0.968 44 N HN 0.191 nan 8.380 nan 0.000 0.445 45 S N -0.030 115.672 115.700 0.003 0.000 2.633 45 S HA 0.340 4.810 4.470 0.000 0.000 0.257 45 S C 1.082 175.596 174.600 -0.143 0.000 1.265 45 S CA -0.182 57.986 58.200 -0.053 0.000 0.980 45 S CB 0.720 63.901 63.200 -0.031 0.000 1.017 45 S HN 0.226 nan 8.310 nan 0.000 0.577 46 G N -0.880 107.820 108.800 -0.166 0.000 3.782 46 G HA2 0.457 4.417 3.960 0.000 0.000 0.288 46 G HA3 0.457 4.417 3.960 0.000 0.000 0.288 46 G C 0.857 175.542 174.900 -0.359 0.000 1.300 46 G CA -0.127 44.841 45.100 -0.219 0.000 1.261 46 G HN 0.922 nan 8.290 nan 0.000 0.591 47 G N 0.693 109.100 108.800 -0.654 0.000 2.422 47 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 47 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 47 G C 1.459 175.845 174.900 -0.857 0.000 1.146 47 G CA 1.044 45.626 45.100 -0.864 0.000 0.769 47 G HN 0.458 nan 8.290 nan 0.000 0.547 48 E N 1.017 120.591 120.200 -1.044 0.000 2.051 48 E HA -0.007 4.343 4.350 0.000 0.000 0.192 48 E C 2.766 179.272 176.600 -0.157 0.000 0.991 48 E CA 1.397 57.575 56.400 -0.369 0.000 0.799 48 E CB -0.626 28.982 29.700 -0.154 0.000 0.748 48 E HN 0.284 nan 8.360 nan 0.000 0.449 49 A N 0.450 123.167 122.820 -0.172 0.000 1.933 49 A HA -0.200 4.120 4.320 0.000 0.000 0.218 49 A C 2.073 179.613 177.584 -0.073 0.000 1.175 49 A CA 1.522 53.504 52.037 -0.092 0.000 0.628 49 A CB -0.458 18.490 19.000 -0.086 0.000 0.814 49 A HN 0.210 nan 8.150 nan 0.000 0.444 50 Q N -0.453 119.285 119.800 -0.103 0.000 2.079 50 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 50 Q C 2.454 178.447 176.000 -0.011 0.000 0.974 50 Q CA 1.564 57.336 55.803 -0.053 0.000 0.840 50 Q CB -0.808 27.895 28.738 -0.057 0.000 0.898 50 Q HN 0.642 nan 8.270 nan 0.000 0.430 51 A N 2.205 125.027 122.820 0.005 0.000 1.940 51 A HA -0.210 4.110 4.320 0.000 0.000 0.219 51 A C 2.150 179.768 177.584 0.056 0.000 1.176 51 A CA 1.913 53.991 52.037 0.067 0.000 0.631 51 A CB -0.512 18.574 19.000 0.142 0.000 0.814 51 A HN 0.288 nan 8.150 nan 0.000 0.446 52 K N -0.004 120.415 120.400 0.032 0.000 2.057 52 K HA -0.207 4.113 4.320 0.000 0.000 0.207 52 K C 2.131 178.743 176.600 0.021 0.000 1.049 52 K CA 2.235 58.538 56.287 0.027 0.000 0.931 52 K CB -0.492 32.015 32.500 0.012 0.000 0.714 52 K HN 0.362 nan 8.250 nan 0.000 0.440 53 K N 1.449 121.855 120.400 0.010 0.000 2.211 53 K HA 0.010 4.330 4.320 0.000 0.000 0.203 53 K C 2.250 178.860 176.600 0.018 0.000 1.050 53 K CA 1.353 57.646 56.287 0.010 0.000 0.945 53 K CB -0.650 31.851 32.500 0.001 0.000 0.732 53 K HN 0.306 nan 8.250 nan 0.000 0.451 54 L N -0.994 120.244 121.223 0.026 0.000 2.558 54 L HA 0.262 4.602 4.340 0.000 0.000 0.225 54 L C 1.188 178.079 176.870 0.036 0.000 1.128 54 L CA 0.388 55.245 54.840 0.029 0.000 0.868 54 L CB -0.251 41.827 42.059 0.033 0.000 1.006 54 L HN 0.731 nan 8.230 nan 0.000 0.454 55 G N 0.052 108.879 108.800 0.044 0.000 2.566 55 G HA2 -0.250 3.710 3.960 0.000 0.000 0.599 55 G HA3 -0.250 3.710 3.960 0.000 0.000 0.599 55 G C -0.082 174.863 174.900 0.076 0.000 1.292 55 G CA -0.082 45.047 45.100 0.049 0.000 0.922 55 G HN 0.235 nan 8.290 nan 0.000 0.514 56 N N -0.133 118.613 118.700 0.077 0.000 2.443 56 N HA -0.069 4.671 4.740 0.000 0.000 0.184 56 N C 1.554 177.170 175.510 0.177 0.000 1.037 56 N CA 1.141 54.255 53.050 0.107 0.000 0.896 56 N CB -0.076 38.460 38.487 0.081 0.000 0.959 56 N HN 0.514 nan 8.380 nan 0.000 0.442 57 N N -0.307 118.469 118.700 0.126 0.000 2.313 57 N HA 0.114 4.854 4.740 0.000 0.000 0.207 57 N C -1.003 174.557 175.510 0.084 0.000 1.141 57 N CA -0.185 52.920 53.050 0.092 0.000 0.830 57 N CB 0.408 38.871 38.487 -0.040 0.000 1.008 57 N HN 0.135 nan 8.380 nan 0.000 0.481 58 C N 1.147 120.567 119.300 0.200 0.000 2.481 58 C HA 0.644 5.104 4.460 0.000 0.000 0.324 58 C C -0.554 174.586 174.990 0.250 0.000 1.170 58 C CA -0.609 58.525 59.018 0.192 0.000 1.361 58 C CB -0.076 27.724 27.740 0.099 0.000 1.977 58 C HN 0.098 nan 8.230 nan 0.000 0.459 59 V N 3.583 123.676 119.914 0.297 0.000 2.962 59 V HA 0.757 4.877 4.120 0.000 0.000 0.313 59 V C -0.942 175.293 176.094 0.235 0.000 1.099 59 V CA -0.738 61.692 62.300 0.217 0.000 0.971 59 V CB 1.822 33.714 31.823 0.115 0.000 1.028 59 V HN 0.854 nan 8.190 nan 0.000 0.430 60 F N 3.337 123.318 119.950 0.050 0.000 2.410 60 F HA 0.847 5.374 4.527 0.000 0.000 0.349 60 F C 0.272 176.086 175.800 0.023 0.000 1.117 60 F CA -0.869 57.152 58.000 0.035 0.000 1.104 60 F CB 0.967 39.982 39.000 0.024 0.000 1.122 60 F HN 0.960 nan 8.300 nan 0.000 0.483 61 A N 8.718 131.201 122.820 -0.563 0.000 2.328 61 A HA 0.557 4.877 4.320 0.000 0.000 0.318 61 A C -2.799 174.252 177.584 -0.889 0.000 1.347 61 A CA -1.732 49.935 52.037 -0.616 0.000 0.842 61 A CB -0.077 18.774 19.000 -0.249 0.000 1.148 61 A HN 0.521 nan 8.150 nan 0.000 0.499 62 P HA 0.372 nan 4.420 nan 0.000 0.267 62 P C -0.312 176.842 177.300 -0.244 0.000 1.209 62 P CA 0.490 63.200 63.100 -0.650 0.000 0.763 62 P CB 1.192 32.695 31.700 -0.328 0.000 0.816 63 A N 2.556 125.320 122.820 -0.094 0.000 2.594 63 A HA 0.420 4.740 4.320 0.000 0.000 0.296 63 A C -1.532 176.053 177.584 0.002 0.000 1.056 63 A CA -0.618 51.389 52.037 -0.049 0.000 0.693 63 A CB 1.077 20.035 19.000 -0.070 0.000 1.278 63 A HN 0.429 nan 8.150 nan 0.000 0.408 64 D N 1.529 121.930 120.400 0.002 0.000 2.274 64 D HA 0.362 5.002 4.640 0.000 0.000 0.239 64 D C 1.420 177.723 176.300 0.006 0.000 1.104 64 D CA 0.267 54.275 54.000 0.012 0.000 0.840 64 D CB 1.727 42.535 40.800 0.013 0.000 1.100 64 D HN 0.820 nan 8.370 nan 0.000 0.477 65 V N 1.938 121.858 119.914 0.010 0.000 2.913 65 V HA -0.103 4.017 4.120 0.000 0.000 0.260 65 V C 1.686 177.786 176.094 0.010 0.000 1.098 65 V CA 1.855 64.159 62.300 0.007 0.000 1.121 65 V CB -1.448 30.381 31.823 0.009 0.000 0.714 65 V HN 0.688 nan 8.190 nan 0.000 0.487 66 T N -2.400 112.163 114.554 0.014 0.000 3.148 66 T HA 0.132 4.482 4.350 0.000 0.000 0.253 66 T C 0.917 175.626 174.700 0.016 0.000 1.134 66 T CA 0.704 62.815 62.100 0.018 0.000 1.051 66 T CB -0.193 68.686 68.868 0.017 0.000 0.959 66 T HN 0.604 nan 8.240 nan 0.000 0.525 67 S N 0.453 116.158 115.700 0.009 0.000 2.456 67 S HA 0.318 4.788 4.470 0.000 0.000 0.316 67 S C 0.926 175.526 174.600 -0.001 0.000 1.089 67 S CA -0.720 57.483 58.200 0.005 0.000 1.101 67 S CB 1.704 64.905 63.200 0.001 0.000 0.995 67 S HN 0.449 nan 8.310 nan 0.000 0.468 68 E N 4.279 124.480 120.200 0.002 0.000 2.038 68 E HA -0.199 4.151 4.350 0.000 0.000 0.195 68 E C 2.241 178.833 176.600 -0.013 0.000 1.000 68 E CA 1.866 58.264 56.400 -0.004 0.000 0.803 68 E CB -0.350 29.351 29.700 0.002 0.000 0.750 68 E HN 0.799 nan 8.360 nan 0.000 0.448 69 K N 0.872 121.266 120.400 -0.011 0.000 2.057 69 K HA -0.203 4.117 4.320 0.000 0.000 0.207 69 K C 1.741 178.327 176.600 -0.023 0.000 1.049 69 K CA 1.989 58.266 56.287 -0.016 0.000 0.931 69 K CB -1.043 31.450 32.500 -0.012 0.000 0.714 69 K HN 0.222 nan 8.250 nan 0.000 0.440 70 D N 0.121 120.508 120.400 -0.022 0.000 2.117 70 D HA -0.087 4.553 4.640 0.000 0.000 0.197 70 D C 1.910 178.186 176.300 -0.040 0.000 0.987 70 D CA 1.408 55.389 54.000 -0.032 0.000 0.829 70 D CB -0.190 40.595 40.800 -0.026 0.000 0.961 70 D HN 0.194 nan 8.370 nan 0.000 0.460 71 V N 0.580 120.475 119.914 -0.032 0.000 2.548 71 V HA -0.202 3.918 4.120 0.000 0.000 0.249 71 V C 2.379 178.450 176.094 -0.039 0.000 1.055 71 V CA 1.352 63.631 62.300 -0.036 0.000 1.065 71 V CB -0.431 31.373 31.823 -0.032 0.000 0.681 71 V HN 0.198 nan 8.190 nan 0.000 0.462 72 Q N -0.329 119.450 119.800 -0.035 0.000 2.084 72 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 72 Q C 2.383 178.360 176.000 -0.038 0.000 0.978 72 Q CA 2.190 57.973 55.803 -0.034 0.000 0.844 72 Q CB -0.353 28.368 28.738 -0.028 0.000 0.898 72 Q HN 0.630 nan 8.270 nan 0.000 0.426 73 T N 0.758 115.286 114.554 -0.043 0.000 2.674 73 T HA -0.172 4.178 4.350 0.000 0.000 0.265 73 T C 1.886 176.547 174.700 -0.065 0.000 1.039 73 T CA 1.334 63.402 62.100 -0.053 0.000 1.150 73 T CB -0.345 68.487 68.868 -0.058 0.000 0.864 73 T HN 0.405 nan 8.240 nan 0.000 0.427 74 A N 1.064 123.841 122.820 -0.073 0.000 1.933 74 A HA 0.038 4.358 4.320 0.000 0.000 0.218 74 A C 2.319 179.872 177.584 -0.051 0.000 1.175 74 A CA 1.124 53.112 52.037 -0.081 0.000 0.628 74 A CB -0.806 18.142 19.000 -0.086 0.000 0.814 74 A HN 0.474 nan 8.150 nan 0.000 0.444 75 L N -0.961 120.238 121.223 -0.039 0.000 2.093 75 L HA -0.166 4.174 4.340 0.000 0.000 0.208 75 L C 3.103 179.958 176.870 -0.025 0.000 1.085 75 L CA 0.954 55.779 54.840 -0.025 0.000 0.755 75 L CB -0.599 41.444 42.059 -0.027 0.000 0.904 75 L HN 0.448 nan 8.230 nan 0.000 0.435 76 A N 0.226 123.025 122.820 -0.035 0.000 1.902 76 A HA -0.234 4.086 4.320 0.000 0.000 0.217 76 A C 2.303 179.859 177.584 -0.047 0.000 1.181 76 A CA 1.614 53.629 52.037 -0.036 0.000 0.623 76 A CB -0.727 18.250 19.000 -0.038 0.000 0.818 76 A HN 0.391 nan 8.150 nan 0.000 0.443 77 L N -0.621 120.566 121.223 -0.059 0.000 2.012 77 L HA -0.178 4.162 4.340 0.000 0.000 0.210 77 L C 2.830 179.650 176.870 -0.082 0.000 1.073 77 L CA 1.728 56.519 54.840 -0.081 0.000 0.748 77 L CB -0.381 41.620 42.059 -0.095 0.000 0.891 77 L HN 0.389 nan 8.230 nan 0.000 0.431 78 A N 0.026 122.827 122.820 -0.032 0.000 1.908 78 A HA -0.256 4.064 4.320 0.000 0.000 0.218 78 A C 2.556 180.159 177.584 0.032 0.000 1.181 78 A CA 2.613 54.671 52.037 0.035 0.000 0.627 78 A CB -0.993 18.057 19.000 0.083 0.000 0.818 78 A HN 0.464 nan 8.150 nan 0.000 0.445 79 K N -0.933 119.471 120.400 0.007 0.000 2.026 79 K HA -0.015 4.305 4.320 0.000 0.000 0.208 79 K C 2.421 179.008 176.600 -0.022 0.000 1.048 79 K CA 1.965 58.257 56.287 0.008 0.000 0.929 79 K CB -1.931 30.567 32.500 -0.004 0.000 0.713 79 K HN 0.722 nan 8.250 nan 0.000 0.439 80 G N 0.759 109.524 108.800 -0.057 0.000 2.442 80 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 80 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 80 G C 1.900 176.718 174.900 -0.136 0.000 1.141 80 G CA 1.539 46.591 45.100 -0.081 0.000 0.763 80 G HN 0.602 nan 8.290 nan 0.000 0.554 81 K N -0.743 119.511 120.400 -0.243 0.000 2.166 81 K HA 0.207 4.527 4.320 0.000 0.000 0.201 81 K C 1.179 177.491 176.600 -0.480 0.000 1.052 81 K CA 0.649 56.647 56.287 -0.483 0.000 0.969 81 K CB -0.114 31.883 32.500 -0.838 0.000 0.761 81 K HN 0.253 nan 8.250 nan 0.000 0.459 82 F N -0.903 119.043 119.950 -0.007 0.000 2.746 82 F HA 0.391 4.918 4.527 -0.000 0.000 0.320 82 F C 1.334 177.130 175.800 -0.007 0.000 1.097 82 F CA -0.106 57.891 58.000 -0.005 0.000 1.195 82 F CB 1.138 40.135 39.000 -0.004 0.000 1.056 82 F HN 0.250 nan 8.300 nan 0.000 0.562 83 G N 1.357 110.226 108.800 0.114 0.000 2.396 83 G HA2 -0.330 3.630 3.960 0.000 0.000 0.242 83 G HA3 -0.330 3.630 3.960 0.000 0.000 0.242 83 G C 0.516 175.451 174.900 0.058 0.000 1.069 83 G CA 0.421 45.562 45.100 0.067 0.000 0.633 83 G HN 0.556 nan 8.290 nan 0.000 0.517 84 R N -1.958 118.590 120.500 0.081 0.000 2.733 84 R HA 0.728 5.068 4.340 0.000 0.000 0.272 84 R C -1.565 174.769 176.300 0.057 0.000 1.029 84 R CA -0.791 55.340 56.100 0.051 0.000 0.888 84 R CB 1.383 31.701 30.300 0.032 0.000 1.251 84 R HN 0.477 nan 8.270 nan 0.000 0.464 85 V N 1.500 121.432 119.914 0.030 0.000 2.407 85 V HA 0.264 4.384 4.120 0.000 0.000 0.291 85 V C -0.497 175.598 176.094 0.001 0.000 1.018 85 V CA -0.512 61.800 62.300 0.020 0.000 0.842 85 V CB 1.561 33.393 31.823 0.015 0.000 0.996 85 V HN 0.888 nan 8.190 nan 0.000 0.426 86 D N 2.634 123.030 120.400 -0.008 0.000 2.338 86 D HA 0.148 4.788 4.640 0.000 0.000 0.208 86 D C 0.175 176.463 176.300 -0.021 0.000 0.997 86 D CA 1.010 55.000 54.000 -0.016 0.000 0.880 86 D CB 1.681 42.467 40.800 -0.023 0.000 0.980 86 D HN 0.344 nan 8.370 nan 0.000 0.509 87 V N 0.544 120.445 119.914 -0.022 0.000 2.888 87 V HA 0.643 4.763 4.120 0.000 0.000 0.309 87 V C -1.009 175.075 176.094 -0.018 0.000 1.114 87 V CA -1.017 61.268 62.300 -0.024 0.000 0.940 87 V CB 2.188 33.991 31.823 -0.032 0.000 1.021 87 V HN 0.087 nan 8.190 nan 0.000 0.426 88 A N 3.604 126.414 122.820 -0.017 0.000 2.356 88 A HA 0.901 5.221 4.320 0.000 0.000 0.310 88 A C -1.218 176.363 177.584 -0.005 0.000 1.075 88 A CA -0.566 51.464 52.037 -0.011 0.000 0.746 88 A CB 1.844 20.833 19.000 -0.019 0.000 1.221 88 A HN 0.773 nan 8.150 nan 0.000 0.443 89 V N 2.914 122.834 119.914 0.010 0.000 2.376 89 V HA 0.234 4.354 4.120 0.000 0.000 0.287 89 V C -0.348 175.769 176.094 0.039 0.000 1.015 89 V CA -0.739 61.578 62.300 0.029 0.000 0.834 89 V CB 1.278 33.130 31.823 0.048 0.000 1.001 89 V HN 0.912 nan 8.190 nan 0.000 0.428 90 N N 3.038 121.760 118.700 0.036 0.000 2.415 90 N HA 0.244 4.984 4.740 0.000 0.000 0.250 90 N C 0.399 175.929 175.510 0.034 0.000 1.127 90 N CA -0.198 52.868 53.050 0.027 0.000 0.945 90 N CB 0.688 39.184 38.487 0.015 0.000 1.196 90 N HN 0.694 nan 8.380 nan 0.000 0.499 91 C N 1.124 120.437 119.300 0.022 0.000 3.188 91 C HA 0.370 4.830 4.460 0.000 0.000 0.315 91 C C 1.297 176.275 174.990 -0.020 0.000 1.285 91 C CA -0.462 58.547 59.018 -0.014 0.000 1.729 91 C CB -0.810 26.913 27.740 -0.027 0.000 2.257 91 C HN 0.774 nan 8.230 nan 0.000 0.645 92 A N 1.136 123.957 122.820 0.001 0.000 2.548 92 A HA 0.497 4.817 4.320 0.000 0.000 0.247 92 A C 0.555 178.141 177.584 0.004 0.000 1.067 92 A CA 1.338 53.379 52.037 0.007 0.000 0.757 92 A CB -0.437 18.573 19.000 0.017 0.000 0.996 92 A HN 0.760 nan 8.150 nan 0.000 0.504 93 G N 0.836 109.643 108.800 0.012 0.000 2.547 93 G HA2 0.590 4.550 3.960 0.000 0.000 0.291 93 G HA3 0.590 4.550 3.960 0.000 0.000 0.291 93 G C -0.903 174.029 174.900 0.053 0.000 1.471 93 G CA -0.100 45.020 45.100 0.033 0.000 0.798 93 G HN 1.543 nan 8.290 nan 0.000 0.504 94 I N -2.151 118.471 120.570 0.087 0.000 3.074 94 I HA 0.972 5.142 4.170 0.000 0.000 0.310 94 I C -0.188 176.007 176.117 0.130 0.000 1.153 94 I CA -1.533 59.811 61.300 0.074 0.000 0.993 94 I CB 2.312 40.338 38.000 0.043 0.000 1.237 94 I HN 0.966 nan 8.210 nan 0.000 0.443 95 A N 2.642 125.475 122.820 0.020 0.000 2.413 95 A HA 0.935 5.255 4.320 0.000 0.000 0.307 95 A C -0.757 176.793 177.584 -0.057 0.000 1.087 95 A CA -0.485 51.495 52.037 -0.095 0.000 0.750 95 A CB 1.914 20.719 19.000 -0.325 0.000 1.296 95 A HN 1.547 nan 8.150 nan 0.000 0.423 96 V N -2.240 117.645 119.914 -0.049 0.000 3.049 96 V HA 0.947 5.067 4.120 0.000 0.000 0.309 96 V C -0.328 175.746 176.094 -0.034 0.000 1.148 96 V CA -0.376 61.906 62.300 -0.029 0.000 0.990 96 V CB 1.366 33.195 31.823 0.010 0.000 1.039 96 V HN 2.055 nan 8.190 nan 0.000 0.430 97 A N 2.150 124.944 122.820 -0.044 0.000 2.304 97 A HA 0.923 5.243 4.320 0.000 0.000 0.314 97 A C -0.166 177.389 177.584 -0.047 0.000 1.187 97 A CA -0.075 51.945 52.037 -0.029 0.000 0.810 97 A CB 1.197 20.176 19.000 -0.035 0.000 1.183 97 A HN 1.895 nan 8.150 nan 0.000 0.487 98 S N 2.532 118.215 115.700 -0.028 0.000 2.605 98 S HA 0.303 4.773 4.470 0.000 0.000 0.279 98 S C -0.967 173.653 174.600 0.034 0.000 1.166 98 S CA -0.701 57.435 58.200 -0.107 0.000 0.975 98 S CB 0.575 63.537 63.200 -0.397 0.000 1.111 98 S HN 0.669 nan 8.310 nan 0.000 0.465 99 K N 2.601 123.022 120.400 0.036 0.000 2.436 99 K HA 0.104 4.424 4.320 0.000 0.000 0.275 99 K C 1.257 177.971 176.600 0.189 0.000 0.999 99 K CA 0.074 56.418 56.287 0.095 0.000 0.980 99 K CB 0.391 32.909 32.500 0.030 0.000 0.919 99 K HN 0.686 nan 8.250 nan 0.000 0.484 100 T N 1.412 116.093 114.554 0.211 0.000 2.665 100 T HA -0.200 4.150 4.350 0.000 0.000 0.268 100 T C 0.085 174.941 174.700 0.259 0.000 1.035 100 T CA 1.505 63.735 62.100 0.217 0.000 1.151 100 T CB -0.177 68.769 68.868 0.131 0.000 0.862 100 T HN 0.601 nan 8.240 nan 0.000 0.438 101 Y N 0.508 120.848 120.300 0.066 0.000 2.482 101 Y HA 0.440 4.990 4.550 0.000 0.000 0.334 101 Y C -1.499 174.421 175.900 0.033 0.000 1.091 101 Y CA -1.444 56.683 58.100 0.044 0.000 1.027 101 Y CB 1.372 39.847 38.460 0.026 0.000 1.306 101 Y HN -0.164 nan 8.280 nan 0.000 0.446 102 N N 6.270 124.507 118.700 -0.772 0.000 2.518 102 N HA 0.115 4.855 4.740 0.000 0.000 0.254 102 N C -0.073 174.959 175.510 -0.798 0.000 0.979 102 N CA -0.327 52.388 53.050 -0.559 0.000 0.930 102 N CB 1.637 39.946 38.487 -0.298 0.000 1.152 102 N HN 0.911 nan 8.380 nan 0.000 0.505 103 L N 5.640 126.582 121.223 -0.468 0.000 1.994 103 L HA -0.052 4.288 4.340 0.000 0.000 0.208 103 L C 2.447 179.243 176.870 -0.124 0.000 1.071 103 L CA 2.550 57.278 54.840 -0.186 0.000 0.745 103 L CB -0.899 41.210 42.059 0.083 0.000 0.892 103 L HN 0.623 nan 8.230 nan 0.000 0.431 104 K N -0.157 120.186 120.400 -0.095 0.000 2.089 104 K HA -0.236 4.084 4.320 0.000 0.000 0.210 104 K C 2.268 178.823 176.600 -0.075 0.000 1.048 104 K CA 2.293 58.543 56.287 -0.062 0.000 0.926 104 K CB -0.962 31.507 32.500 -0.051 0.000 0.714 104 K HN 0.562 nan 8.250 nan 0.000 0.448 105 K N -1.714 118.614 120.400 -0.121 0.000 2.393 105 K HA 0.150 4.470 4.320 0.000 0.000 0.193 105 K C 0.877 177.410 176.600 -0.111 0.000 1.026 105 K CA 0.449 56.673 56.287 -0.105 0.000 1.064 105 K CB 0.253 32.687 32.500 -0.110 0.000 0.833 105 K HN 0.567 nan 8.250 nan 0.000 0.521 106 G N 1.448 110.150 108.800 -0.163 0.000 2.366 106 G HA2 -0.314 3.646 3.960 0.000 0.000 0.299 106 G HA3 -0.314 3.646 3.960 0.000 0.000 0.299 106 G C -0.175 174.670 174.900 -0.093 0.000 1.020 106 G CA 0.879 45.921 45.100 -0.097 0.000 1.026 106 G HN 0.482 nan 8.290 nan 0.000 0.512 107 Q N -0.787 118.865 119.800 -0.248 0.000 2.353 107 Q HA 0.840 5.180 4.340 0.000 0.000 0.268 107 Q C -0.075 175.886 176.000 -0.067 0.000 1.045 107 Q CA 0.113 55.853 55.803 -0.106 0.000 0.811 107 Q CB 1.659 30.340 28.738 -0.095 0.000 1.305 107 Q HN 0.741 nan 8.270 nan 0.000 0.447 108 T N 1.977 116.595 114.554 0.107 0.000 2.797 108 T HA 0.331 4.681 4.350 0.000 0.000 0.279 108 T C -0.242 174.561 174.700 0.171 0.000 0.991 108 T CA -0.426 61.807 62.100 0.221 0.000 0.979 108 T CB 0.504 69.512 68.868 0.233 0.000 0.943 108 T HN 0.725 nan 8.240 nan 0.000 0.444 109 H N 3.349 122.473 119.070 0.090 0.000 3.140 109 H HA 0.003 4.559 4.556 0.000 0.000 0.316 109 H C 0.589 175.959 175.328 0.069 0.000 0.986 109 H CA 0.491 56.584 56.048 0.076 0.000 1.397 109 H CB 0.336 30.150 29.762 0.086 0.000 1.377 109 H HN 0.737 nan 8.280 nan 0.000 0.585 110 T N 2.356 117.098 114.554 0.313 0.000 2.899 110 T HA 0.092 4.442 4.350 0.000 0.000 0.295 110 T C 1.673 176.564 174.700 0.318 0.000 1.033 110 T CA -0.805 61.440 62.100 0.241 0.000 1.084 110 T CB 1.123 70.070 68.868 0.132 0.000 0.979 110 T HN 0.469 nan 8.240 nan 0.000 0.532 111 L N 0.855 122.179 121.223 0.169 0.000 2.046 111 L HA 0.028 4.368 4.340 0.000 0.000 0.208 111 L C 2.494 179.478 176.870 0.191 0.000 1.077 111 L CA 1.812 56.734 54.840 0.138 0.000 0.747 111 L CB -0.998 41.103 42.059 0.071 0.000 0.896 111 L HN 0.701 nan 8.230 nan 0.000 0.432 112 E N -0.332 119.959 120.200 0.151 0.000 2.204 112 E HA -0.168 4.182 4.350 0.000 0.000 0.194 112 E C 1.884 178.579 176.600 0.158 0.000 0.989 112 E CA 0.769 57.247 56.400 0.131 0.000 0.824 112 E CB -0.287 29.464 29.700 0.086 0.000 0.756 112 E HN 0.509 nan 8.360 nan 0.000 0.477 113 D N -0.555 119.973 120.400 0.214 0.000 2.144 113 D HA -0.131 4.509 4.640 0.000 0.000 0.200 113 D C 1.685 178.182 176.300 0.328 0.000 0.978 113 D CA 0.518 54.659 54.000 0.234 0.000 0.833 113 D CB -0.254 40.658 40.800 0.186 0.000 0.961 113 D HN 0.180 nan 8.370 nan 0.000 0.470 114 F N 1.064 121.164 119.950 0.250 0.000 2.146 114 F HA -0.172 4.355 4.527 0.000 0.000 0.298 114 F C 2.456 178.283 175.800 0.046 0.000 1.096 114 F CA 1.137 59.183 58.000 0.078 0.000 1.275 114 F CB 0.057 38.984 39.000 -0.121 0.000 1.008 114 F HN -0.167 nan 8.300 nan 0.000 0.480 115 Q N 0.884 120.800 119.800 0.193 0.000 2.079 115 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 115 Q C 2.452 178.456 176.000 0.007 0.000 0.974 115 Q CA 2.711 58.569 55.803 0.092 0.000 0.840 115 Q CB -0.427 28.381 28.738 0.117 0.000 0.898 115 Q HN 0.359 nan 8.270 nan 0.000 0.430 116 R N -0.436 120.082 120.500 0.029 0.000 2.115 116 R HA 0.010 4.350 4.340 0.000 0.000 0.230 116 R C 2.327 178.616 176.300 -0.017 0.000 1.111 116 R CA 1.507 57.615 56.100 0.013 0.000 0.976 116 R CB -1.428 28.892 30.300 0.033 0.000 0.870 116 R HN 0.243 nan 8.270 nan 0.000 0.445 117 V N 0.901 120.787 119.914 -0.046 0.000 2.453 117 V HA -0.120 4.000 4.120 0.000 0.000 0.247 117 V C 2.568 178.578 176.094 -0.141 0.000 1.048 117 V CA 1.469 63.728 62.300 -0.069 0.000 1.049 117 V CB -0.358 31.430 31.823 -0.058 0.000 0.672 117 V HN 0.491 nan 8.190 nan 0.000 0.457 118 L N -0.223 120.859 121.223 -0.235 0.000 2.017 118 L HA -0.206 4.134 4.340 0.000 0.000 0.208 118 L C 2.415 179.221 176.870 -0.106 0.000 1.073 118 L CA 1.904 56.609 54.840 -0.224 0.000 0.745 118 L CB -0.708 41.199 42.059 -0.253 0.000 0.894 118 L HN 0.373 nan 8.230 nan 0.000 0.432 119 D N -0.503 119.859 120.400 -0.064 0.000 2.092 119 D HA -0.168 4.472 4.640 0.000 0.000 0.193 119 D C 2.218 178.509 176.300 -0.015 0.000 0.994 119 D CA 1.169 55.155 54.000 -0.024 0.000 0.828 119 D CB -0.265 40.532 40.800 -0.005 0.000 0.963 119 D HN 0.078 nan 8.370 nan 0.000 0.450 120 V N 1.136 121.040 119.914 -0.017 0.000 2.323 120 V HA -0.163 3.957 4.120 0.000 0.000 0.244 120 V C 1.886 177.972 176.094 -0.013 0.000 1.041 120 V CA 1.488 63.785 62.300 -0.005 0.000 1.025 120 V CB -0.403 31.423 31.823 0.005 0.000 0.656 120 V HN 0.125 nan 8.190 nan 0.000 0.451 121 N N -0.277 118.401 118.700 -0.037 0.000 2.207 121 N HA -0.033 4.707 4.740 0.000 0.000 0.182 121 N C 1.463 176.938 175.510 -0.058 0.000 1.020 121 N CA 1.054 54.070 53.050 -0.056 0.000 0.858 121 N CB -0.156 38.266 38.487 -0.109 0.000 0.991 121 N HN 0.371 nan 8.380 nan 0.000 0.427 122 L N -0.136 121.050 121.223 -0.062 0.000 2.356 122 L HA 0.265 4.605 4.340 0.000 0.000 0.193 122 L C 1.916 178.796 176.870 0.018 0.000 1.087 122 L CA 0.989 55.802 54.840 -0.044 0.000 0.817 122 L CB -0.812 41.194 42.059 -0.087 0.000 1.035 122 L HN -0.002 nan 8.230 nan 0.000 0.482 123 M N -0.303 119.303 119.600 0.010 0.000 2.117 123 M HA -0.087 4.393 4.480 0.000 0.000 0.262 123 M C 1.982 178.337 176.300 0.092 0.000 1.065 123 M CA 2.028 57.364 55.300 0.060 0.000 1.114 123 M CB -1.173 31.444 32.600 0.027 0.000 1.361 123 M HN 0.394 nan 8.290 nan 0.000 0.408 124 G N -0.492 108.335 108.800 0.045 0.000 2.446 124 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 124 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 124 G C 1.393 176.315 174.900 0.038 0.000 1.168 124 G CA 1.508 46.629 45.100 0.035 0.000 0.771 124 G HN 0.481 nan 8.290 nan 0.000 0.551 125 T N 0.441 115.019 114.554 0.041 0.000 2.708 125 T HA -0.102 4.248 4.350 0.000 0.000 0.266 125 T C 1.932 176.668 174.700 0.061 0.000 1.037 125 T CA 1.132 63.254 62.100 0.037 0.000 1.146 125 T CB -0.286 68.599 68.868 0.029 0.000 0.865 125 T HN 0.230 nan 8.240 nan 0.000 0.435 126 F N 2.578 122.512 119.950 -0.026 0.000 2.171 126 F HA -0.109 4.418 4.527 0.000 0.000 0.300 126 F C 2.161 177.952 175.800 -0.016 0.000 1.090 126 F CA 1.115 59.102 58.000 -0.021 0.000 1.293 126 F CB -0.412 38.575 39.000 -0.022 0.000 1.013 126 F HN 0.077 nan 8.300 nan 0.000 0.486 127 N N 0.341 119.062 118.700 0.034 0.000 2.069 127 N HA -0.178 4.562 4.740 0.000 0.000 0.191 127 N C 1.763 177.195 175.510 -0.130 0.000 1.031 127 N CA 1.998 55.021 53.050 -0.045 0.000 0.852 127 N CB -0.517 37.984 38.487 0.022 0.000 1.018 127 N HN 0.202 nan 8.380 nan 0.000 0.423 128 V N 0.914 120.772 119.914 -0.093 0.000 2.427 128 V HA -0.163 3.957 4.120 0.000 0.000 0.248 128 V C 2.301 178.309 176.094 -0.143 0.000 1.051 128 V CA 1.255 63.500 62.300 -0.091 0.000 1.048 128 V CB -0.436 31.357 31.823 -0.049 0.000 0.666 128 V HN 0.324 nan 8.190 nan 0.000 0.456 129 I N 0.674 121.123 120.570 -0.202 0.000 2.142 129 I HA -0.281 3.889 4.170 0.000 0.000 0.240 129 I C 2.853 178.783 176.117 -0.312 0.000 1.078 129 I CA 2.193 63.350 61.300 -0.239 0.000 1.343 129 I CB -0.515 37.333 38.000 -0.254 0.000 1.046 129 I HN 0.387 nan 8.210 nan 0.000 0.405 130 R N 1.540 121.730 120.500 -0.516 0.000 2.092 130 R HA -0.132 4.208 4.340 0.000 0.000 0.231 130 R C 2.066 178.235 176.300 -0.218 0.000 1.119 130 R CA 1.367 57.208 56.100 -0.431 0.000 0.970 130 R CB -0.603 29.344 30.300 -0.589 0.000 0.864 130 R HN 0.341 nan 8.270 nan 0.000 0.440 131 L N 0.681 121.795 121.223 -0.181 0.000 2.095 131 L HA -0.034 4.306 4.340 0.000 0.000 0.204 131 L C 2.570 179.388 176.870 -0.085 0.000 1.080 131 L CA 0.508 55.284 54.840 -0.106 0.000 0.759 131 L CB -0.286 41.723 42.059 -0.083 0.000 0.914 131 L HN 0.064 nan 8.230 nan 0.000 0.439 132 V N 0.007 119.867 119.914 -0.090 0.000 2.626 132 V HA -0.202 3.918 4.120 0.000 0.000 0.252 132 V C 2.572 178.629 176.094 -0.061 0.000 1.067 132 V CA 1.584 63.846 62.300 -0.063 0.000 1.081 132 V CB 0.023 31.813 31.823 -0.055 0.000 0.686 132 V HN 0.426 nan 8.190 nan 0.000 0.468 133 A N -0.013 122.758 122.820 -0.082 0.000 1.933 133 A HA -0.048 4.272 4.320 0.000 0.000 0.218 133 A C 2.345 179.899 177.584 -0.050 0.000 1.175 133 A CA 1.753 53.750 52.037 -0.066 0.000 0.628 133 A CB -1.215 17.735 19.000 -0.082 0.000 0.814 133 A HN 0.600 nan 8.150 nan 0.000 0.444 134 G N -0.557 108.211 108.800 -0.053 0.000 2.432 134 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 134 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 134 G C 1.394 176.276 174.900 -0.029 0.000 1.135 134 G CA 0.983 46.060 45.100 -0.038 0.000 0.767 134 G HN 0.488 nan 8.290 nan 0.000 0.550 135 E N 0.299 120.481 120.200 -0.031 0.000 2.072 135 E HA 0.019 4.369 4.350 0.000 0.000 0.190 135 E C 2.593 179.183 176.600 -0.017 0.000 0.982 135 E CA 0.558 56.946 56.400 -0.021 0.000 0.803 135 E CB -0.335 29.353 29.700 -0.019 0.000 0.755 135 E HN 0.470 nan 8.360 nan 0.000 0.453 136 M N 0.148 119.736 119.600 -0.021 0.000 2.374 136 M HA -0.021 4.459 4.480 0.000 0.000 0.264 136 M C 2.154 178.446 176.300 -0.014 0.000 1.067 136 M CA 1.205 56.495 55.300 -0.017 0.000 1.103 136 M CB -0.298 32.290 32.600 -0.021 0.000 1.402 136 M HN 0.079 nan 8.290 nan 0.000 0.444 137 G N -0.031 108.758 108.800 -0.017 0.000 2.448 137 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 137 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 137 G C 1.547 176.441 174.900 -0.009 0.000 1.127 137 G CA 1.172 46.264 45.100 -0.014 0.000 0.766 137 G HN 0.577 nan 8.290 nan 0.000 0.552 138 Q N 0.168 119.962 119.800 -0.009 0.000 2.444 138 Q HA 0.194 4.534 4.340 0.000 0.000 0.206 138 Q C 1.045 177.043 176.000 -0.003 0.000 0.948 138 Q CA 0.176 55.975 55.803 -0.006 0.000 0.946 138 Q CB -0.414 28.320 28.738 -0.006 0.000 1.027 138 Q HN 0.499 nan 8.270 nan 0.000 0.513 139 N N 1.220 119.918 118.700 -0.004 0.000 2.530 139 N HA 0.432 5.172 4.740 0.000 0.000 0.277 139 N C -0.158 175.351 175.510 -0.001 0.000 1.168 139 N CA 0.524 53.573 53.050 -0.002 0.000 0.979 139 N CB 0.831 39.317 38.487 -0.002 0.000 1.141 139 N HN 0.643 nan 8.380 nan 0.000 0.459 140 E N 1.342 121.542 120.200 0.000 0.000 2.344 140 E HA 0.250 4.600 4.350 0.000 0.000 0.270 140 E C -2.363 174.237 176.600 0.000 0.000 1.021 140 E CA -1.565 54.835 56.400 0.000 0.000 0.887 140 E CB -0.578 29.123 29.700 0.001 0.000 0.997 140 E HN 0.321 nan 8.360 nan 0.000 0.429 141 P HA 0.133 nan 4.420 nan 0.000 0.271 141 P C -0.498 176.803 177.300 0.002 0.000 1.216 141 P CA -0.274 62.827 63.100 0.002 0.000 0.776 141 P CB 0.760 32.462 31.700 0.003 0.000 0.881 142 D N 1.325 121.727 120.400 0.002 0.000 2.356 142 D HA 0.056 4.696 4.640 0.000 0.000 0.258 142 D C 1.603 177.905 176.300 0.004 0.000 1.279 142 D CA 0.049 54.051 54.000 0.002 0.000 1.016 142 D CB -0.752 40.048 40.800 0.001 0.000 1.107 142 D HN 0.329 nan 8.370 nan 0.000 0.544 143 Q N -0.970 118.832 119.800 0.003 0.000 2.291 143 Q HA 0.078 4.418 4.340 0.000 0.000 0.206 143 Q C 2.013 178.018 176.000 0.007 0.000 0.976 143 Q CA 1.811 57.616 55.803 0.004 0.000 0.875 143 Q CB -1.158 27.581 28.738 0.002 0.000 0.927 143 Q HN 0.735 nan 8.270 nan 0.000 0.450 144 G N -2.013 106.794 108.800 0.011 0.000 3.088 144 G HA2 0.403 4.363 3.960 0.000 0.000 0.217 144 G HA3 0.403 4.363 3.960 0.000 0.000 0.217 144 G C 1.240 176.153 174.900 0.022 0.000 1.159 144 G CA 0.502 45.614 45.100 0.019 0.000 0.760 144 G HN 1.566 nan 8.290 nan 0.000 0.550 145 G N -0.801 108.008 108.800 0.015 0.000 2.176 145 G HA2 -0.273 3.687 3.960 0.000 0.000 0.253 145 G HA3 -0.273 3.687 3.960 0.000 0.000 0.253 145 G C 0.249 175.155 174.900 0.011 0.000 0.979 145 G CA 0.370 45.478 45.100 0.014 0.000 0.641 145 G HN 0.724 nan 8.290 nan 0.000 0.530 146 Q N -0.220 119.586 119.800 0.010 0.000 2.261 146 Q HA 0.649 4.989 4.340 0.000 0.000 0.252 146 Q C 1.348 177.348 176.000 0.000 0.000 0.915 146 Q CA -0.695 55.111 55.803 0.006 0.000 0.915 146 Q CB 0.514 29.256 28.738 0.007 0.000 1.204 146 Q HN 0.413 nan 8.270 nan 0.000 0.421 147 R N 1.739 122.238 120.500 -0.003 0.000 2.344 147 R HA 0.307 4.647 4.340 0.000 0.000 0.209 147 R C 0.003 176.297 176.300 -0.009 0.000 0.886 147 R CA 0.378 56.475 56.100 -0.006 0.000 1.040 147 R CB 1.341 31.637 30.300 -0.006 0.000 1.114 147 R HN 0.737 nan 8.270 nan 0.000 0.547 148 G N -0.165 108.628 108.800 -0.011 0.000 2.466 148 G HA2 0.381 4.341 3.960 0.000 0.000 0.291 148 G HA3 0.381 4.341 3.960 0.000 0.000 0.291 148 G C -1.811 173.078 174.900 -0.018 0.000 1.460 148 G CA -0.559 44.531 45.100 -0.016 0.000 0.791 148 G HN -0.095 nan 8.290 nan 0.000 0.505 149 V N 0.581 120.482 119.914 -0.022 0.000 2.577 149 V HA 0.611 4.731 4.120 0.000 0.000 0.303 149 V C -0.400 175.679 176.094 -0.026 0.000 1.042 149 V CA -0.555 61.730 62.300 -0.025 0.000 0.872 149 V CB 1.574 33.381 31.823 -0.028 0.000 0.998 149 V HN 0.689 nan 8.190 nan 0.000 0.423 150 I N 5.463 126.018 120.570 -0.026 0.000 2.406 150 I HA 0.570 4.740 4.170 0.000 0.000 0.290 150 I C -0.826 175.280 176.117 -0.019 0.000 0.999 150 I CA -0.442 60.843 61.300 -0.024 0.000 1.124 150 I CB 1.999 39.983 38.000 -0.028 0.000 1.289 150 I HN 0.441 nan 8.210 nan 0.000 0.441 151 I N 5.867 126.429 120.570 -0.014 0.000 2.436 151 I HA 0.367 4.537 4.170 0.000 0.000 0.289 151 I C -0.724 175.402 176.117 0.016 0.000 1.010 151 I CA -0.480 60.814 61.300 -0.009 0.000 1.098 151 I CB 1.787 39.769 38.000 -0.029 0.000 1.266 151 I HN 0.603 nan 8.210 nan 0.000 0.434 152 N N 2.889 121.604 118.700 0.025 0.000 2.432 152 N HA 0.600 5.340 4.740 0.000 0.000 0.292 152 N C -1.152 174.395 175.510 0.060 0.000 1.193 152 N CA -0.792 52.279 53.050 0.035 0.000 0.878 152 N CB 1.748 40.247 38.487 0.020 0.000 1.252 152 N HN 0.396 nan 8.380 nan 0.000 0.520 153 T N 0.517 115.100 114.554 0.048 0.000 2.772 153 T HA 0.603 4.953 4.350 0.000 0.000 0.288 153 T C 0.195 174.886 174.700 -0.015 0.000 0.994 153 T CA -0.593 61.537 62.100 0.050 0.000 0.951 153 T CB 1.253 70.129 68.868 0.013 0.000 0.933 153 T HN 0.603 nan 8.240 nan 0.000 0.447 154 A N 2.935 125.749 122.820 -0.011 0.000 3.748 154 A HA 0.949 5.269 4.320 0.000 0.000 0.180 154 A C 0.545 178.088 177.584 -0.069 0.000 1.758 154 A CA -0.378 51.608 52.037 -0.084 0.000 1.736 154 A CB 0.165 19.111 19.000 -0.090 0.000 1.559 154 A HN 0.885 nan 8.150 nan 0.000 0.575 155 S N -3.200 112.469 115.700 -0.051 0.000 2.680 155 S HA 0.260 4.730 4.470 0.000 0.000 0.284 155 S C 0.291 174.932 174.600 0.068 0.000 1.055 155 S CA 0.097 58.324 58.200 0.045 0.000 0.849 155 S CB 0.642 63.893 63.200 0.084 0.000 1.068 155 S HN 1.864 nan 8.310 nan 0.000 0.453 156 V N 2.040 122.062 119.914 0.179 0.000 3.078 156 V HA 0.198 4.318 4.120 0.000 0.000 0.265 156 V C 2.314 178.509 176.094 0.167 0.000 1.122 156 V CA 2.035 64.490 62.300 0.258 0.000 1.141 156 V CB -1.544 30.426 31.823 0.246 0.000 0.735 156 V HN 1.184 nan 8.190 nan 0.000 0.498 157 A N 0.640 123.531 122.820 0.118 0.000 2.125 157 A HA 0.142 4.462 4.320 0.000 0.000 0.219 157 A C 2.403 179.958 177.584 -0.048 0.000 1.156 157 A CA 1.713 53.812 52.037 0.103 0.000 0.671 157 A CB -0.736 18.420 19.000 0.261 0.000 0.794 157 A HN 0.988 nan 8.150 nan 0.000 0.459 158 A N -1.456 121.209 122.820 -0.259 0.000 2.067 158 A HA 0.144 4.464 4.320 0.000 0.000 0.219 158 A C 1.692 178.935 177.584 -0.569 0.000 1.158 158 A CA 1.348 53.066 52.037 -0.532 0.000 0.661 158 A CB -0.491 17.978 19.000 -0.884 0.000 0.801 158 A HN 0.562 nan 8.150 nan 0.000 0.452 159 F N -1.540 118.433 119.950 0.038 0.000 2.637 159 F HA 0.244 4.771 4.527 -0.000 0.000 0.284 159 F C 0.639 176.466 175.800 0.045 0.000 1.105 159 F CA 0.069 58.092 58.000 0.037 0.000 1.356 159 F CB 0.493 39.515 39.000 0.036 0.000 1.096 159 F HN 0.042 nan 8.300 nan 0.000 0.616 160 E N 0.603 120.930 120.200 0.212 0.000 4.044 160 E HA 0.264 4.614 4.350 0.000 0.000 0.216 160 E C 0.252 176.923 176.600 0.118 0.000 1.104 160 E CA -0.318 56.171 56.400 0.149 0.000 1.383 160 E CB 0.747 30.532 29.700 0.142 0.000 1.195 160 E HN 0.178 nan 8.360 nan 0.000 0.442 161 G N 1.101 109.962 108.800 0.101 0.000 2.353 161 G HA2 0.005 3.965 3.960 0.000 0.000 0.239 161 G HA3 0.005 3.965 3.960 0.000 0.000 0.239 161 G C 0.019 174.979 174.900 0.100 0.000 1.295 161 G CA -0.186 44.978 45.100 0.106 0.000 0.884 161 G HN 0.173 nan 8.290 nan 0.000 0.537 162 Q N 0.132 119.992 119.800 0.100 0.000 2.185 162 Q HA 0.337 4.677 4.340 0.000 0.000 0.225 162 Q C 0.156 176.206 176.000 0.082 0.000 0.983 162 Q CA -0.985 54.869 55.803 0.086 0.000 0.950 162 Q CB 1.577 30.363 28.738 0.080 0.000 1.176 162 Q HN 0.332 nan 8.270 nan 0.000 0.510 163 V N 1.173 121.130 119.914 0.072 0.000 2.644 163 V HA 0.054 4.174 4.120 0.000 0.000 0.305 163 V C 1.255 177.388 176.094 0.065 0.000 1.053 163 V CA 2.075 64.414 62.300 0.066 0.000 1.186 163 V CB -0.055 31.798 31.823 0.051 0.000 0.895 163 V HN 1.117 nan 8.190 nan 0.000 0.490 164 G N 3.762 112.609 108.800 0.080 0.000 2.194 164 G HA2 -0.239 3.721 3.960 0.000 0.000 0.236 164 G HA3 -0.239 3.721 3.960 0.000 0.000 0.236 164 G C 0.524 175.490 174.900 0.110 0.000 0.987 164 G CA 0.370 45.518 45.100 0.079 0.000 0.635 164 G HN 0.649 nan 8.290 nan 0.000 0.520 165 Q N -0.206 119.670 119.800 0.126 0.000 2.198 165 Q HA 0.574 4.914 4.340 0.000 0.000 0.209 165 Q C 2.482 178.600 176.000 0.196 0.000 0.848 165 Q CA 0.499 56.397 55.803 0.158 0.000 0.974 165 Q CB 0.489 29.315 28.738 0.146 0.000 1.115 165 Q HN 0.645 nan 8.270 nan 0.000 0.494 166 A N 1.172 124.116 122.820 0.207 0.000 1.873 166 A HA -0.244 4.076 4.320 0.000 0.000 0.218 166 A C 2.214 179.953 177.584 0.258 0.000 1.193 166 A CA 2.042 54.207 52.037 0.213 0.000 0.629 166 A CB -0.591 18.529 19.000 0.200 0.000 0.826 166 A HN 0.440 nan 8.150 nan 0.000 0.447 167 A N -1.967 121.031 122.820 0.297 0.000 1.873 167 A HA -0.075 4.245 4.320 0.000 0.000 0.215 167 A C 2.173 179.745 177.584 -0.020 0.000 1.186 167 A CA 1.675 53.753 52.037 0.069 0.000 0.616 167 A CB -0.866 18.209 19.000 0.126 0.000 0.823 167 A HN 0.680 nan 8.150 nan 0.000 0.442 168 Y N 1.195 121.481 120.300 -0.023 0.000 2.128 168 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 168 Y C 2.851 178.717 175.900 -0.056 0.000 1.154 168 Y CA 1.712 59.784 58.100 -0.047 0.000 1.149 168 Y CB -0.453 38.000 38.460 -0.011 0.000 0.976 168 Y HN 0.303 nan 8.280 nan 0.000 0.505 169 S N -0.138 115.598 115.700 0.059 0.000 2.382 169 S HA -0.210 4.260 4.470 0.000 0.000 0.228 169 S C 2.249 176.791 174.600 -0.098 0.000 1.027 169 S CA 0.992 59.171 58.200 -0.034 0.000 0.991 169 S CB -0.738 62.489 63.200 0.046 0.000 0.823 169 S HN 0.624 nan 8.310 nan 0.000 0.469 170 A N 1.631 124.422 122.820 -0.048 0.000 1.877 170 A HA -0.114 4.206 4.320 0.000 0.000 0.216 170 A C 2.379 179.872 177.584 -0.152 0.000 1.186 170 A CA 2.081 54.090 52.037 -0.047 0.000 0.620 170 A CB -1.062 17.978 19.000 0.066 0.000 0.822 170 A HN 0.632 nan 8.150 nan 0.000 0.443 171 S N -0.440 115.115 115.700 -0.241 0.000 2.368 171 S HA -0.145 4.325 4.470 0.000 0.000 0.225 171 S C 1.814 176.259 174.600 -0.259 0.000 1.030 171 S CA 1.443 59.491 58.200 -0.253 0.000 0.999 171 S CB -0.228 62.806 63.200 -0.276 0.000 0.844 171 S HN 0.421 nan 8.310 nan 0.000 0.459 172 K N 1.236 121.427 120.400 -0.349 0.000 2.243 172 K HA 0.204 4.524 4.320 0.000 0.000 0.201 172 K C 2.327 178.759 176.600 -0.279 0.000 1.051 172 K CA 1.012 57.090 56.287 -0.348 0.000 0.970 172 K CB -1.230 30.979 32.500 -0.485 0.000 0.755 172 K HN 0.532 nan 8.250 nan 0.000 0.465 173 G N 0.901 109.549 108.800 -0.253 0.000 2.422 173 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 173 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 173 G C 1.620 176.433 174.900 -0.145 0.000 1.140 173 G CA 0.962 45.930 45.100 -0.220 0.000 0.775 173 G HN 0.400 nan 8.290 nan 0.000 0.545 174 G N 1.138 109.861 108.800 -0.129 0.000 2.408 174 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 174 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 174 G C 1.649 176.502 174.900 -0.079 0.000 1.150 174 G CA 0.754 45.797 45.100 -0.094 0.000 0.776 174 G HN 0.306 nan 8.290 nan 0.000 0.542 175 I N 0.947 121.461 120.570 -0.095 0.000 2.179 175 I HA -0.121 4.049 4.170 0.000 0.000 0.242 175 I C 2.955 179.047 176.117 -0.041 0.000 1.088 175 I CA 0.762 62.026 61.300 -0.059 0.000 1.357 175 I CB -1.218 36.735 38.000 -0.078 0.000 1.051 175 I HN 0.027 nan 8.210 nan 0.000 0.409 176 V N 1.409 121.279 119.914 -0.074 0.000 2.287 176 V HA -0.221 3.899 4.120 0.000 0.000 0.248 176 V C 2.698 178.792 176.094 0.001 0.000 1.053 176 V CA 2.208 64.490 62.300 -0.030 0.000 1.027 176 V CB -1.433 30.337 31.823 -0.088 0.000 0.646 176 V HN 0.529 nan 8.190 nan 0.000 0.447 177 G N 0.260 109.048 108.800 -0.021 0.000 2.448 177 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 177 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 177 G C 1.444 176.343 174.900 -0.002 0.000 1.127 177 G CA 1.141 46.237 45.100 -0.006 0.000 0.766 177 G HN 0.654 nan 8.290 nan 0.000 0.552 178 M N -0.792 118.806 119.600 -0.003 0.000 2.495 178 M HA 0.327 4.807 4.480 0.000 0.000 0.237 178 M C 1.831 178.153 176.300 0.037 0.000 1.131 178 M CA 0.715 56.023 55.300 0.014 0.000 1.032 178 M CB -0.150 32.460 32.600 0.017 0.000 1.513 178 M HN -0.117 nan 8.290 nan 0.000 0.488 179 T N 2.256 116.828 114.554 0.029 0.000 2.674 179 T HA -0.104 4.246 4.350 0.000 0.000 0.265 179 T C 1.700 176.414 174.700 0.023 0.000 1.039 179 T CA 1.739 63.856 62.100 0.030 0.000 1.150 179 T CB -0.212 68.673 68.868 0.029 0.000 0.864 179 T HN 0.399 nan 8.240 nan 0.000 0.427 180 L N 2.697 123.931 121.223 0.019 0.000 1.994 180 L HA 0.015 4.355 4.340 0.000 0.000 0.208 180 L C -0.808 176.068 176.870 0.011 0.000 1.071 180 L CA 1.921 56.766 54.840 0.009 0.000 0.745 180 L CB -1.398 40.666 42.059 0.008 0.000 0.892 180 L HN 0.121 nan 8.230 nan 0.000 0.431 181 P HA -0.196 nan 4.420 nan 0.000 0.216 181 P C 2.070 179.391 177.300 0.035 0.000 1.150 181 P CA 1.912 65.025 63.100 0.021 0.000 0.837 181 P CB -0.098 31.615 31.700 0.021 0.000 0.786 182 I N -0.336 120.264 120.570 0.050 0.000 2.353 182 I HA -0.160 4.011 4.170 0.000 0.000 0.248 182 I C 2.605 178.736 176.117 0.025 0.000 1.119 182 I CA 1.141 62.476 61.300 0.059 0.000 1.417 182 I CB -0.820 37.232 38.000 0.088 0.000 1.078 182 I HN -0.107 nan 8.210 nan 0.000 0.421 183 A N 1.181 124.008 122.820 0.011 0.000 1.908 183 A HA -0.217 4.103 4.320 0.000 0.000 0.218 183 A C 2.406 179.985 177.584 -0.009 0.000 1.181 183 A CA 1.592 53.625 52.037 -0.007 0.000 0.627 183 A CB -0.545 18.443 19.000 -0.020 0.000 0.818 183 A HN 0.317 nan 8.150 nan 0.000 0.445 184 R N -0.454 120.044 120.500 -0.002 0.000 2.075 184 R HA -0.105 4.235 4.340 0.000 0.000 0.232 184 R C 1.724 178.026 176.300 0.003 0.000 1.126 184 R CA 1.361 57.459 56.100 -0.003 0.000 0.963 184 R CB -0.418 29.882 30.300 -0.000 0.000 0.858 184 R HN 0.459 nan 8.270 nan 0.000 0.435 185 D N 0.790 121.198 120.400 0.013 0.000 2.116 185 D HA -0.161 4.479 4.640 0.000 0.000 0.193 185 D C 1.716 178.020 176.300 0.006 0.000 0.998 185 D CA 1.300 55.310 54.000 0.016 0.000 0.836 185 D CB -0.050 40.769 40.800 0.032 0.000 0.951 185 D HN 0.210 nan 8.370 nan 0.000 0.449 186 L N 0.086 121.309 121.223 0.001 0.000 2.592 186 L HA 0.213 4.553 4.340 0.000 0.000 0.227 186 L C 2.262 179.126 176.870 -0.009 0.000 1.127 186 L CA 0.035 54.871 54.840 -0.007 0.000 0.884 186 L CB -0.142 41.909 42.059 -0.013 0.000 1.065 186 L HN -0.076 nan 8.230 nan 0.000 0.457 187 A N 1.572 124.386 122.820 -0.010 0.000 1.917 187 A HA -0.133 4.187 4.320 0.000 0.000 0.219 187 A C -0.037 177.543 177.584 -0.007 0.000 1.182 187 A CA 1.629 53.658 52.037 -0.013 0.000 0.633 187 A CB -1.665 17.325 19.000 -0.017 0.000 0.819 187 A HN 0.299 nan 8.150 nan 0.000 0.448 188 P HA -0.037 nan 4.420 nan 0.000 0.230 188 P C 0.945 178.244 177.300 -0.001 0.000 1.158 188 P CA 0.803 63.902 63.100 -0.001 0.000 0.769 188 P CB -0.125 31.575 31.700 0.001 0.000 0.807 189 I N -6.296 114.272 120.570 -0.003 0.000 3.927 189 I HA 0.499 4.669 4.170 0.000 0.000 0.332 189 I C 0.688 176.803 176.117 -0.005 0.000 1.485 189 I CA -0.049 61.249 61.300 -0.004 0.000 1.131 189 I CB -0.552 37.444 38.000 -0.006 0.000 1.092 189 I HN -0.045 nan 8.210 nan 0.000 0.410 190 G N 2.890 111.687 108.800 -0.004 0.000 2.246 190 G HA2 -0.244 3.716 3.960 0.000 0.000 0.273 190 G HA3 -0.244 3.716 3.960 0.000 0.000 0.273 190 G C -0.211 174.685 174.900 -0.008 0.000 1.055 190 G CA 0.148 45.246 45.100 -0.003 0.000 0.851 190 G HN 0.553 nan 8.290 nan 0.000 0.500 191 I N 0.336 120.898 120.570 -0.013 0.000 2.355 191 I HA 0.381 4.551 4.170 0.000 0.000 0.288 191 I C 0.928 177.032 176.117 -0.021 0.000 0.999 191 I CA -0.885 60.405 61.300 -0.017 0.000 1.163 191 I CB 1.152 39.140 38.000 -0.021 0.000 1.316 191 I HN 0.046 nan 8.210 nan 0.000 0.454 192 R N 4.560 125.046 120.500 -0.023 0.000 2.539 192 R HA 0.610 4.950 4.340 0.000 0.000 0.275 192 R C -0.945 175.339 176.300 -0.027 0.000 1.077 192 R CA -0.556 55.526 56.100 -0.029 0.000 1.097 192 R CB 1.499 31.780 30.300 -0.031 0.000 1.018 192 R HN 0.339 nan 8.270 nan 0.000 0.483 193 V N 4.286 124.184 119.914 -0.027 0.000 2.525 193 V HA 0.405 4.525 4.120 0.000 0.000 0.299 193 V C -0.335 175.749 176.094 -0.016 0.000 1.034 193 V CA -0.652 61.637 62.300 -0.018 0.000 0.863 193 V CB 1.646 33.463 31.823 -0.009 0.000 0.999 193 V HN 0.654 nan 8.190 nan 0.000 0.423 194 M N 2.790 122.382 119.600 -0.013 0.000 2.619 194 M HA 0.632 5.112 4.480 0.000 0.000 0.297 194 M C -0.550 175.752 176.300 0.003 0.000 1.229 194 M CA -0.285 55.009 55.300 -0.010 0.000 0.860 194 M CB 2.680 35.266 32.600 -0.023 0.000 1.741 194 M HN 0.587 nan 8.290 nan 0.000 0.462 195 T N 2.293 116.857 114.554 0.017 0.000 2.893 195 T HA 0.737 5.088 4.350 0.000 0.000 0.293 195 T C -0.552 174.178 174.700 0.051 0.000 1.027 195 T CA -0.442 61.679 62.100 0.035 0.000 0.988 195 T CB 1.801 70.695 68.868 0.043 0.000 1.043 195 T HN 0.460 nan 8.240 nan 0.000 0.461 196 I N 2.143 122.755 120.570 0.069 0.000 2.377 196 I HA 0.626 4.796 4.170 0.000 0.000 0.293 196 I C 0.131 176.331 176.117 0.138 0.000 0.987 196 I CA -0.944 60.414 61.300 0.098 0.000 1.185 196 I CB 1.611 39.662 38.000 0.084 0.000 1.341 196 I HN 0.697 nan 8.210 nan 0.000 0.455 197 A N 8.150 131.066 122.820 0.160 0.000 2.511 197 A HA 0.664 4.984 4.320 0.000 0.000 0.340 197 A C -2.597 175.104 177.584 0.196 0.000 1.396 197 A CA -1.566 50.575 52.037 0.174 0.000 0.887 197 A CB -0.234 18.925 19.000 0.265 0.000 1.145 197 A HN 0.313 nan 8.150 nan 0.000 0.497 198 P HA 0.253 nan 4.420 nan 0.000 0.272 198 P C 1.020 178.497 177.300 0.295 0.000 1.223 198 P CA 0.200 63.439 63.100 0.233 0.000 0.784 198 P CB 1.302 32.974 31.700 -0.046 0.000 0.923 199 G N 2.037 111.065 108.800 0.379 0.000 2.558 199 G HA2 0.217 4.177 3.960 0.000 0.000 0.218 199 G HA3 0.217 4.177 3.960 0.000 0.000 0.218 199 G C -0.526 174.518 174.900 0.240 0.000 1.567 199 G CA -0.054 45.190 45.100 0.239 0.000 0.950 199 G HN 0.410 nan 8.290 nan 0.000 0.517 200 L N 0.262 121.581 121.223 0.161 0.000 2.349 200 L HA 0.575 4.915 4.340 0.000 0.000 0.278 200 L C -1.508 175.382 176.870 0.033 0.000 0.996 200 L CA -0.527 54.377 54.840 0.107 0.000 0.825 200 L CB 2.118 44.175 42.059 -0.003 0.000 1.243 200 L HN 0.104 nan 8.230 nan 0.000 0.412 201 F N 0.142 120.084 119.950 -0.014 0.000 2.563 201 F HA 0.545 5.072 4.527 -0.000 0.000 0.316 201 F C 0.923 176.708 175.800 -0.026 0.000 1.076 201 F CA -0.795 57.194 58.000 -0.018 0.000 0.921 201 F CB 2.182 41.167 39.000 -0.024 0.000 1.209 201 F HN 0.424 nan 8.300 nan 0.000 0.462 202 G N 1.720 110.587 108.800 0.112 0.000 2.821 202 G HA2 0.433 4.393 3.960 0.000 0.000 0.289 202 G HA3 0.433 4.393 3.960 0.000 0.000 0.289 202 G C -0.190 174.753 174.900 0.072 0.000 0.771 202 G CA 0.003 45.139 45.100 0.060 0.000 1.908 202 G HN 0.679 nan 8.290 nan 0.000 0.539 203 T N -0.738 113.852 114.554 0.060 0.000 2.907 203 T HA 0.590 4.940 4.350 0.000 0.000 0.290 203 T C -1.982 172.724 174.700 0.010 0.000 1.066 203 T CA -1.783 60.335 62.100 0.029 0.000 1.012 203 T CB 2.531 71.406 68.868 0.011 0.000 1.184 203 T HN -0.084 nan 8.240 nan 0.000 0.522 204 P HA 0.033 nan 4.420 nan 0.000 0.226 204 P C 1.492 178.784 177.300 -0.013 0.000 1.146 204 P CA 0.142 63.238 63.100 -0.007 0.000 0.773 204 P CB -0.061 31.633 31.700 -0.011 0.000 0.772 205 L N -0.761 120.453 121.223 -0.015 0.000 2.079 205 L HA -0.137 4.203 4.340 0.000 0.000 0.210 205 L C 1.832 178.683 176.870 -0.031 0.000 1.081 205 L CA 1.829 56.653 54.840 -0.026 0.000 0.752 205 L CB -0.812 41.229 42.059 -0.030 0.000 0.896 205 L HN -0.059 nan 8.230 nan 0.000 0.433 206 L N -1.695 119.517 121.223 -0.018 0.000 2.591 206 L HA 0.001 4.341 4.340 0.000 0.000 0.228 206 L C 1.877 178.740 176.870 -0.013 0.000 1.133 206 L CA 0.310 55.140 54.840 -0.017 0.000 0.880 206 L CB -0.788 41.269 42.059 -0.003 0.000 1.033 206 L HN 0.189 nan 8.230 nan 0.000 0.450 207 T N -0.633 113.913 114.554 -0.012 0.000 2.962 207 T HA -0.111 4.239 4.350 0.000 0.000 0.270 207 T C 1.936 176.628 174.700 -0.012 0.000 1.088 207 T CA 1.212 63.306 62.100 -0.010 0.000 1.127 207 T CB 0.020 68.883 68.868 -0.009 0.000 0.883 207 T HN 0.273 nan 8.240 nan 0.000 0.493 208 S N 0.985 116.675 115.700 -0.017 0.000 2.595 208 S HA 0.144 4.614 4.470 0.000 0.000 0.235 208 S C 0.465 175.054 174.600 -0.018 0.000 0.974 208 S CA 0.369 58.557 58.200 -0.019 0.000 0.942 208 S CB -0.369 62.815 63.200 -0.026 0.000 0.766 208 S HN 0.389 nan 8.310 nan 0.000 0.536 209 L N 0.746 121.961 121.223 -0.014 0.000 2.330 209 L HA 0.526 4.866 4.340 0.000 0.000 0.271 209 L C -2.703 174.166 176.870 -0.002 0.000 1.013 209 L CA -2.817 52.017 54.840 -0.009 0.000 0.816 209 L CB -0.017 42.038 42.059 -0.005 0.000 1.287 209 L HN -0.282 nan 8.230 nan 0.000 0.435 210 P HA -0.044 nan 4.420 nan 0.000 0.262 210 P C 0.394 177.700 177.300 0.011 0.000 1.182 210 P CA 0.107 63.208 63.100 0.001 0.000 0.761 210 P CB 0.682 32.381 31.700 -0.003 0.000 0.795 211 E N 4.285 124.491 120.200 0.009 0.000 2.097 211 E HA -0.300 4.050 4.350 0.000 0.000 0.196 211 E C 2.075 178.693 176.600 0.029 0.000 1.000 211 E CA 2.653 59.062 56.400 0.015 0.000 0.804 211 E CB -0.496 29.210 29.700 0.010 0.000 0.740 211 E HN 0.356 nan 8.360 nan 0.000 0.454 212 K N 0.154 120.569 120.400 0.025 0.000 2.209 212 K HA -0.057 4.263 4.320 0.000 0.000 0.204 212 K C 2.151 178.794 176.600 0.072 0.000 1.048 212 K CA 1.465 57.775 56.287 0.039 0.000 0.940 212 K CB -0.916 31.590 32.500 0.009 0.000 0.729 212 K HN 0.127 nan 8.250 nan 0.000 0.451 213 V N 0.625 120.573 119.914 0.056 0.000 2.255 213 V HA -0.176 3.944 4.120 0.000 0.000 0.243 213 V C 2.572 178.740 176.094 0.123 0.000 1.038 213 V CA 1.679 64.033 62.300 0.089 0.000 1.008 213 V CB -0.429 31.421 31.823 0.046 0.000 0.645 213 V HN 0.571 nan 8.190 nan 0.000 0.449 214 R N 0.268 120.808 120.500 0.067 0.000 2.115 214 R HA -0.219 4.121 4.340 0.000 0.000 0.239 214 R C 2.305 178.634 176.300 0.048 0.000 1.133 214 R CA 2.178 58.304 56.100 0.044 0.000 0.935 214 R CB -0.534 29.778 30.300 0.021 0.000 0.853 214 R HN 0.538 nan 8.270 nan 0.000 0.433 215 N N 0.189 118.924 118.700 0.058 0.000 2.094 215 N HA -0.215 4.525 4.740 0.000 0.000 0.191 215 N C 1.573 177.127 175.510 0.072 0.000 1.023 215 N CA 1.288 54.367 53.050 0.049 0.000 0.857 215 N CB -0.538 37.980 38.487 0.053 0.000 1.013 215 N HN 0.151 nan 8.380 nan 0.000 0.426 216 F N 2.104 122.048 119.950 -0.009 0.000 2.046 216 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 216 F C 2.234 178.031 175.800 -0.005 0.000 1.123 216 F CA 1.211 59.208 58.000 -0.005 0.000 1.199 216 F CB -0.758 38.240 39.000 -0.004 0.000 0.972 216 F HN -0.069 nan 8.300 nan 0.000 0.474 217 L N 0.300 121.445 121.223 -0.129 0.000 2.010 217 L HA -0.354 3.986 4.340 0.000 0.000 0.219 217 L C 2.835 179.576 176.870 -0.215 0.000 1.077 217 L CA 1.685 56.403 54.840 -0.203 0.000 0.773 217 L CB -1.471 40.571 42.059 -0.028 0.000 0.892 217 L HN 0.349 nan 8.230 nan 0.000 0.436 218 A N 0.129 122.874 122.820 -0.126 0.000 1.903 218 A HA -0.298 4.022 4.320 0.000 0.000 0.219 218 A C 2.437 179.936 177.584 -0.143 0.000 1.191 218 A CA 2.522 54.490 52.037 -0.115 0.000 0.638 218 A CB -0.929 18.028 19.000 -0.071 0.000 0.823 218 A HN 0.597 nan 8.150 nan 0.000 0.451 219 S N -1.100 114.498 115.700 -0.170 0.000 2.507 219 S HA -0.108 4.362 4.470 0.000 0.000 0.235 219 S C 1.554 176.038 174.600 -0.194 0.000 0.988 219 S CA 1.083 59.193 58.200 -0.151 0.000 0.944 219 S CB -0.266 62.867 63.200 -0.112 0.000 0.762 219 S HN 0.615 nan 8.310 nan 0.000 0.526 220 Q N 0.838 120.470 119.800 -0.280 0.000 2.389 220 Q HA 0.219 4.559 4.340 0.000 0.000 0.204 220 Q C 0.230 176.154 176.000 -0.127 0.000 0.944 220 Q CA 0.189 55.849 55.803 -0.238 0.000 0.908 220 Q CB -0.094 28.452 28.738 -0.319 0.000 1.002 220 Q HN 0.483 nan 8.270 nan 0.000 0.493 221 V N 3.785 123.631 119.914 -0.113 0.000 2.450 221 V HA -0.020 4.100 4.120 0.000 0.000 0.281 221 V C -1.409 174.665 176.094 -0.033 0.000 1.019 221 V CA -0.567 61.687 62.300 -0.077 0.000 1.062 221 V CB 0.511 32.269 31.823 -0.109 0.000 0.979 221 V HN 0.073 nan 8.190 nan 0.000 0.477 222 P HA -0.094 nan 4.420 nan 0.000 0.214 222 P C -0.144 177.251 177.300 0.159 0.000 1.163 222 P CA 1.350 64.486 63.100 0.058 0.000 0.889 222 P CB 0.202 31.937 31.700 0.058 0.000 0.790 223 F N -1.506 118.421 119.950 -0.038 0.000 2.651 223 F HA 0.367 4.894 4.527 -0.000 0.000 0.327 223 F C -2.939 172.837 175.800 -0.040 0.000 1.133 223 F CA -2.423 55.555 58.000 -0.037 0.000 1.076 223 F CB 0.910 39.894 39.000 -0.028 0.000 1.315 223 F HN -0.242 nan 8.300 nan 0.000 0.499 224 P HA 0.256 nan 4.420 nan 0.000 0.279 224 P C -0.751 176.342 177.300 -0.344 0.000 1.239 224 P CA -0.286 62.191 63.100 -1.040 0.000 0.789 224 P CB 1.402 32.543 31.700 -0.932 0.000 0.933 225 S N 3.123 118.740 115.700 -0.139 0.000 3.900 225 S HA 0.218 4.688 4.470 0.000 0.000 0.248 225 S C 0.506 175.044 174.600 -0.103 0.000 1.310 225 S CA -0.372 57.785 58.200 -0.071 0.000 0.915 225 S CB -0.970 62.233 63.200 0.006 0.000 1.588 225 S HN 0.508 nan 8.310 nan 0.000 0.472 226 R N -0.014 120.398 120.500 -0.147 0.000 2.741 226 R HA 0.454 4.794 4.340 0.000 0.000 0.276 226 R C -1.498 174.692 176.300 -0.184 0.000 1.028 226 R CA -1.154 54.860 56.100 -0.144 0.000 0.865 226 R CB 0.393 30.608 30.300 -0.141 0.000 1.268 226 R HN 0.134 nan 8.270 nan 0.000 0.475 227 L N 1.243 122.365 121.223 -0.168 0.000 2.483 227 L HA 0.309 4.649 4.340 0.000 0.000 0.276 227 L C 1.155 177.810 176.870 -0.359 0.000 1.213 227 L CA 0.292 54.998 54.840 -0.224 0.000 0.843 227 L CB 0.241 42.218 42.059 -0.137 0.000 1.107 227 L HN 0.889 nan 8.230 nan 0.000 0.487 228 G N 0.563 108.941 108.800 -0.704 0.000 2.544 228 G HA2 0.069 4.029 3.960 0.000 0.000 0.242 228 G HA3 0.069 4.029 3.960 0.000 0.000 0.242 228 G C -0.637 173.953 174.900 -0.517 0.000 1.247 228 G CA -0.376 44.092 45.100 -1.054 0.000 0.840 228 G HN 0.664 nan 8.290 nan 0.000 0.578 229 D N 1.706 122.011 120.400 -0.157 0.000 2.277 229 D HA 0.242 4.882 4.640 0.000 0.000 0.249 229 D C -1.326 175.190 176.300 0.359 0.000 1.134 229 D CA -2.138 51.917 54.000 0.092 0.000 0.863 229 D CB 1.949 42.773 40.800 0.039 0.000 1.143 229 D HN -0.046 nan 8.370 nan 0.000 0.458 230 P HA -0.159 nan 4.420 nan 0.000 0.217 230 P C 0.894 178.347 177.300 0.254 0.000 1.148 230 P CA 1.532 64.805 63.100 0.289 0.000 0.834 230 P CB 0.178 31.964 31.700 0.144 0.000 0.783 231 A N -0.268 122.668 122.820 0.192 0.000 2.019 231 A HA -0.228 4.092 4.320 0.000 0.000 0.219 231 A C 2.075 179.774 177.584 0.193 0.000 1.164 231 A CA 1.565 53.697 52.037 0.157 0.000 0.644 231 A CB -1.037 18.023 19.000 0.101 0.000 0.805 231 A HN 0.232 nan 8.150 nan 0.000 0.449 232 E N -1.850 118.497 120.200 0.245 0.000 2.152 232 E HA -0.158 4.192 4.350 0.000 0.000 0.192 232 E C 1.760 178.547 176.600 0.312 0.000 0.983 232 E CA 1.176 57.728 56.400 0.253 0.000 0.818 232 E CB -0.272 29.568 29.700 0.232 0.000 0.758 232 E HN 0.827 nan 8.360 nan 0.000 0.467 233 Y N 1.448 121.867 120.300 0.197 0.000 2.163 233 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 233 Y C 2.287 178.200 175.900 0.021 0.000 1.136 233 Y CA 1.515 59.607 58.100 -0.014 0.000 1.147 233 Y CB -0.375 37.894 38.460 -0.318 0.000 0.987 233 Y HN -0.009 nan 8.280 nan 0.000 0.509 234 A N -0.332 122.565 122.820 0.129 0.000 1.917 234 A HA -0.325 3.995 4.320 0.000 0.000 0.219 234 A C 2.070 179.640 177.584 -0.024 0.000 1.182 234 A CA 2.187 54.243 52.037 0.031 0.000 0.633 234 A CB -1.497 17.566 19.000 0.105 0.000 0.819 234 A HN 0.798 nan 8.150 nan 0.000 0.448 235 H N -0.950 118.103 119.070 -0.029 0.000 2.352 235 H HA -0.103 4.453 4.556 0.000 0.000 0.299 235 H C 1.751 177.037 175.328 -0.071 0.000 1.097 235 H CA 1.810 57.841 56.048 -0.030 0.000 1.311 235 H CB -0.183 29.583 29.762 0.006 0.000 1.377 235 H HN 0.328 nan 8.280 nan 0.000 0.504 236 L N -0.033 121.159 121.223 -0.053 0.000 2.141 236 L HA -0.064 4.276 4.340 0.000 0.000 0.209 236 L C 2.178 178.903 176.870 -0.242 0.000 1.094 236 L CA 1.025 55.784 54.840 -0.135 0.000 0.763 236 L CB -0.554 41.455 42.059 -0.083 0.000 0.908 236 L HN 0.272 nan 8.230 nan 0.000 0.437 237 V N -0.348 119.372 119.914 -0.323 0.000 2.295 237 V HA -0.348 3.772 4.120 0.000 0.000 0.246 237 V C 2.565 178.545 176.094 -0.190 0.000 1.049 237 V CA 2.101 64.231 62.300 -0.283 0.000 1.024 237 V CB -0.636 31.011 31.823 -0.293 0.000 0.648 237 V HN 0.643 nan 8.190 nan 0.000 0.447 238 Q N -0.116 119.568 119.800 -0.194 0.000 2.084 238 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 238 Q C 2.264 178.155 176.000 -0.181 0.000 0.978 238 Q CA 1.932 57.633 55.803 -0.169 0.000 0.844 238 Q CB -0.356 28.277 28.738 -0.174 0.000 0.898 238 Q HN 0.612 nan 8.270 nan 0.000 0.426 239 A N 0.769 123.435 122.820 -0.256 0.000 1.917 239 A HA -0.224 4.096 4.320 0.000 0.000 0.219 239 A C 1.992 179.508 177.584 -0.114 0.000 1.182 239 A CA 1.745 53.662 52.037 -0.199 0.000 0.633 239 A CB -0.774 18.096 19.000 -0.216 0.000 0.819 239 A HN 0.526 nan 8.150 nan 0.000 0.448 240 I N -0.694 119.807 120.570 -0.114 0.000 2.286 240 I HA -0.201 3.969 4.170 0.000 0.000 0.245 240 I C 2.280 178.360 176.117 -0.062 0.000 1.104 240 I CA 1.078 62.332 61.300 -0.076 0.000 1.397 240 I CB -0.308 37.642 38.000 -0.084 0.000 1.072 240 I HN 0.289 nan 8.210 nan 0.000 0.417 241 I N 0.784 121.309 120.570 -0.075 0.000 2.194 241 I HA -0.312 3.858 4.170 0.000 0.000 0.246 241 I C 2.375 178.465 176.117 -0.045 0.000 1.093 241 I CA 1.678 62.944 61.300 -0.058 0.000 1.355 241 I CB -0.366 37.595 38.000 -0.065 0.000 1.046 241 I HN 0.278 nan 8.210 nan 0.000 0.413 242 E N 0.020 120.188 120.200 -0.053 0.000 2.152 242 E HA -0.105 4.245 4.350 0.000 0.000 0.192 242 E C 0.926 177.515 176.600 -0.018 0.000 0.983 242 E CA 0.248 56.625 56.400 -0.039 0.000 0.818 242 E CB -0.068 29.602 29.700 -0.051 0.000 0.758 242 E HN 0.307 nan 8.360 nan 0.000 0.467 243 N N 1.301 119.994 118.700 -0.013 0.000 2.415 243 N HA 0.039 4.779 4.740 0.000 0.000 0.246 243 N C -2.135 173.402 175.510 0.046 0.000 1.078 243 N CA -1.625 51.436 53.050 0.018 0.000 0.942 243 N CB 1.227 39.726 38.487 0.020 0.000 1.140 243 N HN -0.153 nan 8.380 nan 0.000 0.501 244 P HA 0.001 nan 4.420 nan 0.000 0.230 244 P C 0.521 177.934 177.300 0.188 0.000 1.158 244 P CA 0.785 63.943 63.100 0.096 0.000 0.769 244 P CB 0.005 31.758 31.700 0.089 0.000 0.807 245 F N -1.119 118.822 119.950 -0.014 0.000 2.695 245 F HA 0.247 4.774 4.527 0.000 0.000 0.303 245 F C 0.550 176.345 175.800 -0.009 0.000 1.091 245 F CA -0.348 57.647 58.000 -0.010 0.000 1.300 245 F CB 0.408 39.403 39.000 -0.008 0.000 1.071 245 F HN -0.294 nan 8.300 nan 0.000 0.578 246 L N 1.909 123.155 121.223 0.037 0.000 2.283 246 L HA 0.242 4.582 4.340 0.000 0.000 0.287 246 L C -0.576 176.253 176.870 -0.069 0.000 1.073 246 L CA -0.141 54.684 54.840 -0.024 0.000 0.822 246 L CB 0.234 42.292 42.059 -0.001 0.000 1.186 246 L HN 0.102 nan 8.230 nan 0.000 0.436 247 N N 1.565 120.198 118.700 -0.111 0.000 2.446 247 N HA 0.393 5.133 4.740 0.000 0.000 0.272 247 N C 0.183 175.641 175.510 -0.086 0.000 1.127 247 N CA 0.361 53.350 53.050 -0.101 0.000 0.896 247 N CB 2.160 40.562 38.487 -0.141 0.000 1.658 247 N HN 0.552 nan 8.380 nan 0.000 0.483 248 G N 1.107 109.876 108.800 -0.052 0.000 2.160 248 G HA2 -0.245 3.715 3.960 0.000 0.000 0.251 248 G HA3 -0.245 3.715 3.960 0.000 0.000 0.251 248 G C -0.102 174.787 174.900 -0.017 0.000 1.008 248 G CA 0.983 46.063 45.100 -0.034 0.000 0.724 248 G HN 0.798 nan 8.290 nan 0.000 0.514 249 E N -0.717 119.476 120.200 -0.011 0.000 2.336 249 E HA 0.704 5.054 4.350 0.000 0.000 0.267 249 E C -0.371 176.246 176.600 0.029 0.000 0.906 249 E CA -0.822 55.581 56.400 0.006 0.000 0.781 249 E CB 2.135 31.830 29.700 -0.007 0.000 1.261 249 E HN 0.394 nan 8.360 nan 0.000 0.436 250 V N 4.144 124.091 119.914 0.056 0.000 2.435 250 V HA 0.475 4.595 4.120 0.000 0.000 0.290 250 V C -0.168 175.973 176.094 0.078 0.000 1.030 250 V CA -0.573 61.784 62.300 0.095 0.000 0.881 250 V CB 1.187 33.124 31.823 0.191 0.000 0.983 250 V HN 0.639 nan 8.190 nan 0.000 0.445 251 I N 4.930 125.548 120.570 0.080 0.000 2.418 251 I HA 0.477 4.647 4.170 0.000 0.000 0.287 251 I C 0.247 176.424 176.117 0.101 0.000 1.008 251 I CA -0.616 60.723 61.300 0.065 0.000 1.104 251 I CB 1.645 39.671 38.000 0.043 0.000 1.264 251 I HN 0.492 nan 8.210 nan 0.000 0.438 252 R N 5.009 125.563 120.500 0.090 0.000 2.401 252 R HA 0.330 4.670 4.340 0.000 0.000 0.299 252 R C -0.788 175.591 176.300 0.133 0.000 1.064 252 R CA -0.499 55.676 56.100 0.124 0.000 1.000 252 R CB 0.728 31.078 30.300 0.083 0.000 0.973 252 R HN 0.329 nan 8.270 nan 0.000 0.438 253 L N 4.834 126.172 121.223 0.193 0.000 2.384 253 L HA 0.281 4.621 4.340 0.000 0.000 0.261 253 L C -0.877 176.171 176.870 0.298 0.000 1.024 253 L CA 0.053 55.039 54.840 0.244 0.000 0.899 253 L CB 0.881 43.123 42.059 0.305 0.000 1.243 253 L HN 0.732 nan 8.230 nan 0.000 0.449 254 D N 1.342 121.837 120.400 0.158 0.000 2.682 254 D HA 0.180 4.820 4.640 0.000 0.000 0.291 254 D C 0.960 177.265 176.300 0.008 0.000 1.585 254 D CA 0.306 54.366 54.000 0.100 0.000 0.845 254 D CB -0.328 40.546 40.800 0.125 0.000 1.323 254 D HN 0.587 nan 8.370 nan 0.000 0.438 255 G N 0.681 109.471 108.800 -0.016 0.000 2.180 255 G HA2 -0.021 3.939 3.960 0.000 0.000 0.263 255 G HA3 -0.021 3.939 3.960 0.000 0.000 0.263 255 G C 1.111 176.011 174.900 -0.000 0.000 0.989 255 G CA 1.176 46.245 45.100 -0.051 0.000 0.692 255 G HN 1.552 nan 8.290 nan 0.000 0.526 256 A N -2.324 120.510 122.820 0.023 0.000 3.168 256 A HA -0.217 4.103 4.320 0.000 0.000 0.249 256 A C 0.843 178.442 177.584 0.025 0.000 1.280 256 A CA 1.424 53.480 52.037 0.032 0.000 1.128 256 A CB -1.946 17.081 19.000 0.046 0.000 1.160 256 A HN 1.952 nan 8.150 nan 0.000 0.900 257 I N 0.529 121.110 120.570 0.019 0.000 2.696 257 I HA 0.337 4.507 4.170 0.000 0.000 0.284 257 I C 0.320 176.457 176.117 0.033 0.000 1.129 257 I CA -0.234 61.074 61.300 0.014 0.000 1.410 257 I CB 0.335 38.334 38.000 -0.001 0.000 1.399 257 I HN 0.325 nan 8.210 nan 0.000 0.579 258 R N 7.764 128.282 120.500 0.030 0.000 2.476 258 R HA 0.410 4.750 4.340 0.000 0.000 0.305 258 R C -1.066 175.262 176.300 0.048 0.000 0.965 258 R CA -0.914 55.214 56.100 0.047 0.000 0.867 258 R CB 1.692 32.015 30.300 0.039 0.000 1.176 258 R HN 0.540 nan 8.270 nan 0.000 0.447 259 M N 2.356 121.997 119.600 0.068 0.000 2.200 259 M HA 0.224 4.704 4.480 0.000 0.000 0.355 259 M C 0.576 176.917 176.300 0.069 0.000 1.283 259 M CA -0.495 54.844 55.300 0.065 0.000 1.124 259 M CB 0.386 33.036 32.600 0.082 0.000 1.625 259 M HN 0.190 nan 8.290 nan 0.000 0.463 260 Q N 2.904 122.744 119.800 0.067 0.000 2.318 260 Q HA 0.513 4.853 4.340 0.000 0.000 0.222 260 Q C -1.919 174.131 176.000 0.083 0.000 1.003 260 Q CA -1.652 54.196 55.803 0.075 0.000 0.936 260 Q CB -0.055 28.733 28.738 0.083 0.000 1.204 260 Q HN 0.405 nan 8.270 nan 0.000 0.524 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.143 63.100 0.072 0.000 0.800 261 P CB 0.000 31.736 31.700 0.060 0.000 0.726