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 2x06_1_E DATA FIRST_RESID 2 DATA SEQUENCE ILKPENEKKL IIDVLKKFGV PEEDAKITAD VFVDADLKGF TSHGIGRFPQ DATA SEQUENCE YITALKLGNI NPKPDIKIVK ESPATAVIDG DLGLGQVVGK KAXELAIKKA DATA SEQUENCE KNVGVGVVAT RNANHFGIAG YYSELAXNQD XIGITITNTE PAXAPFGGKE DATA SEQUENCE KILGTNPIAI AFKGNKYKFS LDXATASIAR GKILEALRKK IKIPEGCAVD DATA SEQUENCE KDGKPTTDPA KALEGCILPF GGPKGYGLAL AIEXLSAIGG AEVGTKVKGT DATA SEQUENCE ANPEERCTKG DLFIAINPEF FXGKEEFKRK VDELLDEIKN SEPAEGFEIL DATA SEQUENCE IPGEIEERNK XKRKDGFEID KNLYNQLKEI CNELGLNIED YIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.973 176.117 -0.240 0.000 1.063 2 I CA 0.000 61.193 61.300 -0.179 0.000 1.566 2 I CB 0.000 37.928 38.000 -0.119 0.000 1.214 3 L N 6.979 127.932 121.223 -0.449 0.000 2.305 3 L HA 0.567 4.907 4.340 0.000 0.000 0.284 3 L C -0.191 176.371 176.870 -0.512 0.000 1.013 3 L CA -0.017 54.536 54.840 -0.479 0.000 0.819 3 L CB 0.921 42.618 42.059 -0.603 0.000 1.227 3 L HN 0.433 nan 8.230 nan 0.000 0.417 4 K N 6.009 126.284 120.400 -0.208 0.000 2.144 4 K HA 0.345 4.665 4.320 0.000 0.000 0.270 4 K C -1.949 174.659 176.600 0.013 0.000 1.005 4 K CA -1.569 54.672 56.287 -0.076 0.000 0.932 4 K CB 1.021 33.505 32.500 -0.027 0.000 1.021 4 K HN 0.374 nan 8.250 nan 0.000 0.462 5 P HA -0.188 nan 4.420 nan 0.000 0.215 5 P C 0.494 177.839 177.300 0.074 0.000 1.157 5 P CA 1.430 64.619 63.100 0.148 0.000 0.868 5 P CB 0.296 32.072 31.700 0.127 0.000 0.788 6 E N -0.785 119.446 120.200 0.052 0.000 2.110 6 E HA -0.148 4.202 4.350 0.000 0.000 0.193 6 E C 1.800 178.429 176.600 0.047 0.000 0.988 6 E CA 1.099 57.524 56.400 0.040 0.000 0.804 6 E CB -0.926 28.794 29.700 0.033 0.000 0.745 6 E HN 0.281 nan 8.360 nan 0.000 0.458 7 N N 0.556 119.288 118.700 0.054 0.000 2.300 7 N HA -0.141 4.599 4.740 0.000 0.000 0.179 7 N C 1.681 177.227 175.510 0.060 0.000 1.016 7 N CA 0.875 53.986 53.050 0.102 0.000 0.876 7 N CB -0.146 38.403 38.487 0.104 0.000 0.979 7 N HN 0.345 nan 8.380 nan 0.000 0.432 8 E N 1.468 121.671 120.200 0.004 0.000 2.118 8 E HA -0.207 4.143 4.350 0.000 0.000 0.195 8 E C 1.845 178.366 176.600 -0.132 0.000 0.992 8 E CA 1.153 57.515 56.400 -0.063 0.000 0.804 8 E CB 0.094 29.811 29.700 0.027 0.000 0.741 8 E HN 0.232 nan 8.360 nan 0.000 0.458 9 K N 0.642 121.005 120.400 -0.060 0.000 2.057 9 K HA -0.150 4.170 4.320 0.000 0.000 0.206 9 K C 2.201 178.755 176.600 -0.078 0.000 1.050 9 K CA 1.292 57.533 56.287 -0.076 0.000 0.935 9 K CB 0.053 32.541 32.500 -0.020 0.000 0.715 9 K HN -0.063 nan 8.250 nan 0.000 0.439 10 K N 0.361 120.759 120.400 -0.004 0.000 2.057 10 K HA -0.148 4.172 4.320 0.000 0.000 0.207 10 K C 2.066 178.613 176.600 -0.088 0.000 1.049 10 K CA 1.116 57.443 56.287 0.066 0.000 0.931 10 K CB -0.147 32.495 32.500 0.237 0.000 0.714 10 K HN 0.083 nan 8.250 nan 0.000 0.440 11 L N 1.554 122.559 121.223 -0.363 0.000 1.989 11 L HA -0.170 4.170 4.340 0.000 0.000 0.211 11 L C 1.821 178.396 176.870 -0.492 0.000 1.071 11 L CA 1.667 55.985 54.840 -0.870 0.000 0.749 11 L CB -0.427 41.185 42.059 -0.745 0.000 0.890 11 L HN 0.182 nan 8.230 nan 0.000 0.431 12 I N -0.872 119.414 120.570 -0.472 0.000 2.142 12 I HA -0.324 3.846 4.170 0.000 0.000 0.240 12 I C 2.469 178.450 176.117 -0.226 0.000 1.078 12 I CA 1.533 62.485 61.300 -0.579 0.000 1.343 12 I CB -0.262 37.261 38.000 -0.795 0.000 1.046 12 I HN 0.227 nan 8.210 nan 0.000 0.405 13 I N 0.759 121.242 120.570 -0.144 0.000 2.194 13 I HA -0.341 3.829 4.170 0.000 0.000 0.246 13 I C 1.980 178.110 176.117 0.023 0.000 1.093 13 I CA 1.496 62.779 61.300 -0.029 0.000 1.355 13 I CB -0.532 37.464 38.000 -0.007 0.000 1.046 13 I HN 0.293 nan 8.210 nan 0.000 0.413 14 D N 0.230 120.634 120.400 0.007 0.000 2.149 14 D HA -0.096 4.544 4.640 0.000 0.000 0.201 14 D C 2.341 178.693 176.300 0.087 0.000 0.972 14 D CA 0.955 54.991 54.000 0.059 0.000 0.835 14 D CB -0.238 40.625 40.800 0.105 0.000 0.966 14 D HN 0.151 nan 8.370 nan 0.000 0.476 15 V N 1.058 121.029 119.914 0.095 0.000 2.307 15 V HA -0.177 3.943 4.120 0.000 0.000 0.245 15 V C 2.640 178.939 176.094 0.341 0.000 1.045 15 V CA 1.053 63.486 62.300 0.223 0.000 1.024 15 V CB -0.448 31.560 31.823 0.309 0.000 0.651 15 V HN 0.175 nan 8.190 nan 0.000 0.449 16 L N -0.462 120.935 121.223 0.289 0.000 2.017 16 L HA -0.222 4.119 4.340 0.000 0.000 0.208 16 L C 2.601 179.620 176.870 0.249 0.000 1.073 16 L CA 1.803 56.814 54.840 0.285 0.000 0.745 16 L CB -0.655 41.528 42.059 0.206 0.000 0.894 16 L HN 0.262 nan 8.230 nan 0.000 0.432 17 K N -0.054 120.443 120.400 0.162 0.000 2.160 17 K HA -0.244 4.076 4.320 0.000 0.000 0.206 17 K C 2.138 178.803 176.600 0.109 0.000 1.047 17 K CA 1.276 57.635 56.287 0.119 0.000 0.930 17 K CB -0.037 32.512 32.500 0.082 0.000 0.720 17 K HN -0.021 nan 8.250 nan 0.000 0.450 18 K N 0.123 120.592 120.400 0.114 0.000 2.097 18 K HA -0.092 4.228 4.320 0.000 0.000 0.206 18 K C 1.214 177.758 176.600 -0.094 0.000 1.049 18 K CA 1.369 57.650 56.287 -0.010 0.000 0.933 18 K CB -0.079 32.387 32.500 -0.057 0.000 0.717 18 K HN 0.046 nan 8.250 nan 0.000 0.442 19 F N -0.927 119.045 119.950 0.036 0.000 2.797 19 F HA 0.211 4.738 4.527 0.000 0.000 0.302 19 F C 1.365 177.186 175.800 0.034 0.000 1.130 19 F CA 0.612 58.631 58.000 0.031 0.000 1.387 19 F CB 0.553 39.572 39.000 0.033 0.000 1.107 19 F HN 0.208 nan 8.300 nan 0.000 0.577 20 G N -0.002 108.897 108.800 0.165 0.000 2.159 20 G HA2 -0.235 3.725 3.960 0.000 0.000 0.227 20 G HA3 -0.235 3.725 3.960 0.000 0.000 0.227 20 G C 0.013 174.983 174.900 0.116 0.000 0.986 20 G CA -0.088 45.080 45.100 0.113 0.000 0.651 20 G HN 0.078 nan 8.290 nan 0.000 0.523 21 V N 2.149 122.150 119.914 0.145 0.000 2.521 21 V HA 0.333 4.453 4.120 0.000 0.000 0.286 21 V C -1.225 174.928 176.094 0.097 0.000 1.034 21 V CA -0.904 61.469 62.300 0.123 0.000 1.045 21 V CB 0.945 32.855 31.823 0.144 0.000 0.974 21 V HN 0.171 nan 8.190 nan 0.000 0.480 22 P HA 0.092 nan 4.420 nan 0.000 0.268 22 P C 0.879 178.217 177.300 0.064 0.000 1.205 22 P CA -0.096 63.043 63.100 0.064 0.000 0.771 22 P CB 0.755 32.489 31.700 0.056 0.000 0.858 23 E N 2.050 122.283 120.200 0.055 0.000 2.065 23 E HA -0.302 4.048 4.350 0.000 0.000 0.201 23 E C 1.354 177.983 176.600 0.050 0.000 1.016 23 E CA 1.528 57.958 56.400 0.051 0.000 0.818 23 E CB -0.057 29.669 29.700 0.043 0.000 0.749 23 E HN 0.380 nan 8.360 nan 0.000 0.453 24 E N 0.529 120.757 120.200 0.047 0.000 2.153 24 E HA -0.169 4.181 4.350 0.000 0.000 0.194 24 E C 1.699 178.332 176.600 0.056 0.000 0.988 24 E CA 1.038 57.467 56.400 0.047 0.000 0.811 24 E CB -0.190 29.535 29.700 0.042 0.000 0.746 24 E HN 0.393 nan 8.360 nan 0.000 0.466 25 D N 0.364 120.802 120.400 0.063 0.000 2.149 25 D HA -0.045 4.595 4.640 0.000 0.000 0.201 25 D C 1.806 178.158 176.300 0.086 0.000 0.972 25 D CA 1.287 55.333 54.000 0.077 0.000 0.835 25 D CB -0.181 40.669 40.800 0.082 0.000 0.966 25 D HN 0.148 nan 8.370 nan 0.000 0.476 26 A N 1.082 123.950 122.820 0.080 0.000 1.929 26 A HA -0.158 4.162 4.320 0.000 0.000 0.216 26 A C 2.024 179.636 177.584 0.047 0.000 1.176 26 A CA 1.108 53.190 52.037 0.076 0.000 0.628 26 A CB -0.280 18.763 19.000 0.072 0.000 0.816 26 A HN 0.084 nan 8.150 nan 0.000 0.444 27 K N -0.315 120.110 120.400 0.042 0.000 2.032 27 K HA -0.131 4.189 4.320 0.000 0.000 0.209 27 K C 1.803 178.421 176.600 0.029 0.000 1.048 27 K CA 1.687 57.992 56.287 0.030 0.000 0.927 27 K CB -0.444 32.077 32.500 0.034 0.000 0.712 27 K HN 0.536 nan 8.250 nan 0.000 0.441 28 I N 0.839 121.437 120.570 0.046 0.000 2.208 28 I HA -0.284 3.886 4.170 0.000 0.000 0.245 28 I C 2.229 178.351 176.117 0.009 0.000 1.097 28 I CA 1.355 62.680 61.300 0.042 0.000 1.363 28 I CB -0.442 37.603 38.000 0.075 0.000 1.051 28 I HN 0.206 nan 8.210 nan 0.000 0.413 29 T N 0.601 115.193 114.554 0.064 0.000 2.777 29 T HA -0.092 4.258 4.350 0.000 0.000 0.266 29 T C 2.074 176.859 174.700 0.143 0.000 1.040 29 T CA 1.300 63.475 62.100 0.125 0.000 1.141 29 T CB -0.291 68.707 68.868 0.217 0.000 0.868 29 T HN 0.462 nan 8.240 nan 0.000 0.444 30 A N 2.077 124.925 122.820 0.046 0.000 1.908 30 A HA -0.187 4.133 4.320 0.000 0.000 0.218 30 A C 2.133 179.722 177.584 0.008 0.000 1.181 30 A CA 1.783 53.810 52.037 -0.016 0.000 0.627 30 A CB -0.724 18.224 19.000 -0.087 0.000 0.818 30 A HN 0.338 nan 8.150 nan 0.000 0.445 31 D N -0.224 120.151 120.400 -0.041 0.000 2.123 31 D HA -0.120 4.520 4.640 0.000 0.000 0.196 31 D C 2.090 178.264 176.300 -0.211 0.000 0.992 31 D CA 1.650 55.600 54.000 -0.083 0.000 0.833 31 D CB -0.332 40.436 40.800 -0.053 0.000 0.954 31 D HN 0.259 nan 8.370 nan 0.000 0.455 32 V N 0.485 120.166 119.914 -0.388 0.000 2.427 32 V HA -0.205 3.915 4.120 0.000 0.000 0.248 32 V C 2.188 178.107 176.094 -0.292 0.000 1.051 32 V CA 1.115 63.065 62.300 -0.582 0.000 1.048 32 V CB -0.684 30.716 31.823 -0.704 0.000 0.666 32 V HN 0.053 nan 8.190 nan 0.000 0.456 33 F N 0.405 120.238 119.950 -0.195 0.000 2.069 33 F HA -0.196 4.331 4.527 0.000 0.000 0.298 33 F C 2.400 178.137 175.800 -0.104 0.000 1.113 33 F CA 2.098 60.018 58.000 -0.134 0.000 1.214 33 F CB -0.736 38.142 39.000 -0.202 0.000 0.978 33 F HN -0.065 nan 8.300 nan 0.000 0.474 34 V N -0.255 119.711 119.914 0.086 0.000 2.392 34 V HA -0.317 3.803 4.120 0.000 0.000 0.249 34 V C 1.931 178.010 176.094 -0.026 0.000 1.059 34 V CA 2.151 64.474 62.300 0.039 0.000 1.051 34 V CB -0.640 31.205 31.823 0.036 0.000 0.658 34 V HN 0.285 nan 8.190 nan 0.000 0.455 35 D N 0.211 120.584 120.400 -0.045 0.000 2.097 35 D HA -0.127 4.513 4.640 0.000 0.000 0.195 35 D C 2.180 178.455 176.300 -0.043 0.000 0.989 35 D CA 1.566 55.541 54.000 -0.041 0.000 0.827 35 D CB -0.203 40.587 40.800 -0.018 0.000 0.966 35 D HN 0.355 nan 8.370 nan 0.000 0.456 36 A N 0.605 123.414 122.820 -0.018 0.000 1.865 36 A HA -0.220 4.100 4.320 0.000 0.000 0.217 36 A C 2.026 179.580 177.584 -0.051 0.000 1.191 36 A CA 2.049 54.126 52.037 0.066 0.000 0.623 36 A CB -0.816 18.239 19.000 0.091 0.000 0.826 36 A HN 0.222 nan 8.150 nan 0.000 0.444 37 D N -0.258 120.062 120.400 -0.134 0.000 2.178 37 D HA -0.092 4.548 4.640 0.000 0.000 0.201 37 D C 1.923 177.859 176.300 -0.607 0.000 0.980 37 D CA 1.115 54.867 54.000 -0.414 0.000 0.842 37 D CB -0.146 40.343 40.800 -0.518 0.000 0.948 37 D HN 0.484 nan 8.370 nan 0.000 0.472 38 L N 0.215 121.209 121.223 -0.382 0.000 2.209 38 L HA -0.026 4.314 4.340 0.000 0.000 0.207 38 L C 2.192 178.892 176.870 -0.283 0.000 1.094 38 L CA 0.690 55.346 54.840 -0.306 0.000 0.790 38 L CB -0.075 41.891 42.059 -0.155 0.000 0.932 38 L HN -0.166 nan 8.230 nan 0.000 0.447 39 K N 0.146 120.360 120.400 -0.310 0.000 2.432 39 K HA 0.070 4.390 4.320 0.000 0.000 0.196 39 K C 1.211 177.440 176.600 -0.619 0.000 1.038 39 K CA 0.634 56.646 56.287 -0.458 0.000 0.986 39 K CB 0.147 32.328 32.500 -0.531 0.000 0.782 39 K HN 0.397 nan 8.250 nan 0.000 0.485 40 G N 0.919 109.446 108.800 -0.455 0.000 2.141 40 G HA2 -0.255 3.705 3.960 0.000 0.000 0.231 40 G HA3 -0.255 3.705 3.960 0.000 0.000 0.231 40 G C 0.078 174.847 174.900 -0.217 0.000 0.984 40 G CA -0.457 44.441 45.100 -0.337 0.000 0.660 40 G HN 0.317 nan 8.290 nan 0.000 0.525 41 F N 2.488 122.409 119.950 -0.049 0.000 2.640 41 F HA 0.272 4.799 4.527 0.000 0.000 0.354 41 F C 2.218 178.052 175.800 0.057 0.000 1.213 41 F CA 0.251 58.263 58.000 0.019 0.000 1.314 41 F CB 0.396 39.405 39.000 0.014 0.000 1.679 41 F HN 0.209 nan 8.300 nan 0.000 0.622 42 T N -3.270 111.389 114.554 0.175 0.000 2.962 42 T HA -0.189 4.161 4.350 0.000 0.000 0.270 42 T C 2.098 176.877 174.700 0.133 0.000 1.088 42 T CA 1.371 63.537 62.100 0.109 0.000 1.127 42 T CB -0.233 68.677 68.868 0.070 0.000 0.883 42 T HN 0.436 nan 8.240 nan 0.000 0.493 43 S N 0.227 116.012 115.700 0.141 0.000 2.607 43 S HA -0.010 4.460 4.470 0.000 0.000 0.224 43 S C 1.316 175.824 174.600 -0.153 0.000 0.969 43 S CA -0.036 58.168 58.200 0.006 0.000 0.927 43 S CB -0.684 62.496 63.200 -0.033 0.000 0.772 43 S HN 0.768 nan 8.310 nan 0.000 0.533 44 H N 0.007 119.153 119.070 0.126 0.000 2.674 44 H HA 0.367 4.923 4.556 0.000 0.000 0.274 44 H C 1.182 176.536 175.328 0.044 0.000 1.121 44 H CA 0.130 56.252 56.048 0.123 0.000 1.132 44 H CB 0.531 30.368 29.762 0.125 0.000 1.606 44 H HN 0.523 nan 8.280 nan 0.000 0.558 45 G N 0.618 109.533 108.800 0.192 0.000 2.695 45 G HA2 0.160 4.120 3.960 0.000 0.000 0.213 45 G HA3 0.160 4.120 3.960 0.000 0.000 0.213 45 G C 1.017 176.197 174.900 0.466 0.000 1.406 45 G CA -0.438 44.812 45.100 0.249 0.000 1.049 45 G HN 0.158 nan 8.290 nan 0.000 0.573 46 I N 0.813 121.608 120.570 0.374 0.000 2.423 46 I HA -0.043 4.127 4.170 0.000 0.000 0.254 46 I C 2.569 178.824 176.117 0.230 0.000 1.151 46 I CA 1.979 63.408 61.300 0.215 0.000 1.421 46 I CB -0.450 37.631 38.000 0.135 0.000 1.079 46 I HN 0.393 nan 8.210 nan 0.000 0.431 47 G N 0.069 109.003 108.800 0.224 0.000 2.462 47 G HA2 -0.324 3.636 3.960 0.000 0.000 0.220 47 G HA3 -0.324 3.636 3.960 0.000 0.000 0.220 47 G C 1.848 176.854 174.900 0.177 0.000 1.121 47 G CA 0.793 45.997 45.100 0.173 0.000 0.758 47 G HN 0.484 nan 8.290 nan 0.000 0.559 48 R N -0.982 119.666 120.500 0.247 0.000 2.297 48 R HA 0.167 4.507 4.340 0.000 0.000 0.197 48 R C 1.806 178.313 176.300 0.344 0.000 0.943 48 R CA -0.144 56.108 56.100 0.254 0.000 1.038 48 R CB -0.300 30.140 30.300 0.233 0.000 0.957 48 R HN 0.254 nan 8.270 nan 0.000 0.484 49 F N 2.279 122.279 119.950 0.084 0.000 2.134 49 F HA 0.072 4.599 4.527 0.000 0.000 0.299 49 F C -1.191 174.609 175.800 0.001 0.000 1.097 49 F CA 0.398 58.320 58.000 -0.130 0.000 1.264 49 F CB -0.681 38.076 39.000 -0.405 0.000 1.001 49 F HN 0.033 nan 8.300 nan 0.000 0.479 50 P HA -0.223 nan 4.420 nan 0.000 0.216 50 P C 1.392 178.633 177.300 -0.097 0.000 1.150 50 P CA 2.101 65.124 63.100 -0.129 0.000 0.843 50 P CB -0.195 31.489 31.700 -0.026 0.000 0.787 51 Q N -2.055 117.757 119.800 0.020 0.000 2.124 51 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 51 Q C 2.022 178.031 176.000 0.015 0.000 0.977 51 Q CA 1.355 57.176 55.803 0.030 0.000 0.850 51 Q CB -0.766 28.017 28.738 0.075 0.000 0.901 51 Q HN 0.314 nan 8.270 nan 0.000 0.429 52 Y N 0.489 120.693 120.300 -0.160 0.000 2.207 52 Y HA -0.232 4.318 4.550 0.000 0.000 0.287 52 Y C 2.064 177.729 175.900 -0.392 0.000 1.156 52 Y CA 0.683 58.661 58.100 -0.203 0.000 1.182 52 Y CB -0.176 38.200 38.460 -0.141 0.000 0.979 52 Y HN 0.147 nan 8.280 nan 0.000 0.521 53 I N -0.788 119.563 120.570 -0.366 0.000 2.226 53 I HA -0.257 3.913 4.170 0.000 0.000 0.245 53 I C 2.287 178.230 176.117 -0.290 0.000 1.100 53 I CA 1.520 62.541 61.300 -0.465 0.000 1.374 53 I CB -1.682 36.099 38.000 -0.364 0.000 1.057 53 I HN 0.147 nan 8.210 nan 0.000 0.413 54 T N 1.086 115.537 114.554 -0.172 0.000 2.746 54 T HA -0.101 4.249 4.350 0.000 0.000 0.267 54 T C 2.023 176.653 174.700 -0.116 0.000 1.039 54 T CA 1.499 63.536 62.100 -0.105 0.000 1.142 54 T CB -0.244 68.581 68.868 -0.071 0.000 0.866 54 T HN 0.434 nan 8.240 nan 0.000 0.444 55 A N 1.018 123.747 122.820 -0.151 0.000 1.902 55 A HA 0.032 4.352 4.320 0.000 0.000 0.217 55 A C 2.280 179.777 177.584 -0.145 0.000 1.181 55 A CA 1.159 53.108 52.037 -0.147 0.000 0.623 55 A CB -0.833 18.049 19.000 -0.196 0.000 0.818 55 A HN 0.456 nan 8.150 nan 0.000 0.443 56 L N -0.743 120.343 121.223 -0.229 0.000 2.046 56 L HA -0.219 4.121 4.340 0.000 0.000 0.208 56 L C 2.566 179.393 176.870 -0.073 0.000 1.077 56 L CA 1.860 56.554 54.840 -0.243 0.000 0.747 56 L CB -0.346 41.326 42.059 -0.645 0.000 0.896 56 L HN 0.320 nan 8.230 nan 0.000 0.432 57 K N -0.646 119.730 120.400 -0.040 0.000 2.147 57 K HA -0.168 4.152 4.320 0.000 0.000 0.205 57 K C 1.806 178.433 176.600 0.045 0.000 1.049 57 K CA 1.001 57.349 56.287 0.103 0.000 0.936 57 K CB -0.072 32.494 32.500 0.110 0.000 0.722 57 K HN 0.069 nan 8.250 nan 0.000 0.446 58 L N -0.762 120.459 121.223 -0.003 0.000 2.341 58 L HA 0.103 4.443 4.340 0.000 0.000 0.214 58 L C 1.325 178.192 176.870 -0.006 0.000 1.115 58 L CA 1.476 56.311 54.840 -0.008 0.000 0.820 58 L CB -0.450 41.592 42.059 -0.028 0.000 0.944 58 L HN 0.465 nan 8.230 nan 0.000 0.452 59 G N -0.700 108.094 108.800 -0.009 0.000 2.132 59 G HA2 -0.348 3.612 3.960 0.000 0.000 0.234 59 G HA3 -0.348 3.612 3.960 0.000 0.000 0.234 59 G C 0.965 175.853 174.900 -0.020 0.000 0.989 59 G CA 0.581 45.679 45.100 -0.003 0.000 0.676 59 G HN 0.453 nan 8.290 nan 0.000 0.522 60 N N -0.565 118.110 118.700 -0.043 0.000 2.457 60 N HA 0.211 4.952 4.740 0.000 0.000 0.180 60 N C 0.636 176.108 175.510 -0.064 0.000 1.050 60 N CA 0.392 53.410 53.050 -0.053 0.000 0.906 60 N CB 0.284 38.730 38.487 -0.069 0.000 0.968 60 N HN 0.492 nan 8.380 nan 0.000 0.445 61 I N 1.200 121.728 120.570 -0.071 0.000 2.354 61 I HA 0.102 4.272 4.170 0.000 0.000 0.286 61 I C -0.526 175.580 176.117 -0.018 0.000 1.007 61 I CA -0.776 60.488 61.300 -0.061 0.000 1.167 61 I CB 1.121 39.062 38.000 -0.099 0.000 1.320 61 I HN 0.020 nan 8.210 nan 0.000 0.458 62 N N 9.787 128.489 118.700 0.003 0.000 2.401 62 N HA 0.167 4.907 4.740 0.000 0.000 0.255 62 N C -1.529 174.007 175.510 0.043 0.000 1.110 62 N CA -2.013 51.052 53.050 0.024 0.000 0.949 62 N CB 1.235 39.735 38.487 0.022 0.000 1.110 62 N HN 0.313 nan 8.380 nan 0.000 0.490 63 P HA -0.084 nan 4.420 nan 0.000 0.220 63 P C -0.517 176.828 177.300 0.076 0.000 1.148 63 P CA 1.253 64.404 63.100 0.084 0.000 0.803 63 P CB 0.391 32.159 31.700 0.114 0.000 0.782 64 K N 0.591 121.028 120.400 0.061 0.000 2.762 64 K HA 0.305 4.625 4.320 0.000 0.000 0.180 64 K C -2.504 174.121 176.600 0.042 0.000 1.067 64 K CA -1.601 54.717 56.287 0.052 0.000 0.973 64 K CB 1.323 33.853 32.500 0.049 0.000 1.290 64 K HN 0.155 nan 8.250 nan 0.000 0.604 65 P HA 0.079 nan 4.420 nan 0.000 0.277 65 P C -0.802 176.517 177.300 0.030 0.000 1.240 65 P CA -0.282 62.839 63.100 0.034 0.000 0.798 65 P CB 0.897 32.619 31.700 0.037 0.000 0.979 66 D N 2.051 122.466 120.400 0.025 0.000 2.479 66 D HA 0.230 4.870 4.640 0.000 0.000 0.218 66 D C -0.165 176.148 176.300 0.021 0.000 1.131 66 D CA -0.378 53.635 54.000 0.022 0.000 0.916 66 D CB -0.674 40.137 40.800 0.019 0.000 1.022 66 D HN 0.197 nan 8.370 nan 0.000 0.515 67 I N 4.058 124.641 120.570 0.022 0.000 2.347 67 I HA 0.087 4.257 4.170 0.000 0.000 0.294 67 I C 0.762 176.889 176.117 0.017 0.000 1.090 67 I CA -0.107 61.206 61.300 0.021 0.000 1.314 67 I CB 0.275 38.289 38.000 0.023 0.000 1.423 67 I HN 0.045 nan 8.210 nan 0.000 0.503 68 K N 6.792 127.201 120.400 0.016 0.000 2.123 68 K HA 0.601 4.921 4.320 0.000 0.000 0.259 68 K C -0.531 176.077 176.600 0.013 0.000 0.960 68 K CA -0.685 55.610 56.287 0.013 0.000 0.872 68 K CB 2.178 34.685 32.500 0.012 0.000 1.079 68 K HN 0.476 nan 8.250 nan 0.000 0.440 69 I N 3.464 124.040 120.570 0.011 0.000 2.306 69 I HA 0.018 4.188 4.170 0.000 0.000 0.288 69 I C 1.139 177.262 176.117 0.010 0.000 1.036 69 I CA -0.363 60.944 61.300 0.011 0.000 1.221 69 I CB 1.139 39.144 38.000 0.008 0.000 1.385 69 I HN 0.512 nan 8.210 nan 0.000 0.472 70 V N 2.319 122.239 119.914 0.011 0.000 3.471 70 V HA 0.314 4.434 4.120 0.000 0.000 0.258 70 V C 0.661 176.760 176.094 0.008 0.000 1.192 70 V CA 0.583 62.889 62.300 0.009 0.000 1.116 70 V CB -0.418 31.411 31.823 0.009 0.000 0.792 70 V HN 0.615 nan 8.190 nan 0.000 0.459 71 K N 0.481 120.887 120.400 0.009 0.000 2.523 71 K HA 0.691 5.011 4.320 0.000 0.000 0.257 71 K C -1.292 175.313 176.600 0.007 0.000 0.932 71 K CA -0.356 55.935 56.287 0.007 0.000 0.812 71 K CB 3.037 35.541 32.500 0.007 0.000 1.326 71 K HN 0.373 nan 8.250 nan 0.000 0.433 72 E N 1.172 121.374 120.200 0.005 0.000 2.352 72 E HA 0.343 4.693 4.350 0.000 0.000 0.280 72 E C -1.560 175.040 176.600 -0.000 0.000 0.930 72 E CA -0.402 56.000 56.400 0.003 0.000 0.765 72 E CB 1.961 31.663 29.700 0.003 0.000 1.219 72 E HN 0.695 nan 8.360 nan 0.000 0.434 73 S N 1.603 117.301 115.700 -0.003 0.000 2.811 73 S HA 0.573 5.043 4.470 0.000 0.000 0.311 73 S C -2.359 172.234 174.600 -0.011 0.000 1.152 73 S CA -1.117 57.079 58.200 -0.007 0.000 0.864 73 S CB 1.571 64.766 63.200 -0.008 0.000 1.226 73 S HN 0.334 nan 8.310 nan 0.000 0.541 74 P HA 0.260 nan 4.420 nan 0.000 0.230 74 P C 0.632 177.910 177.300 -0.037 0.000 1.158 74 P CA 1.084 64.169 63.100 -0.025 0.000 0.769 74 P CB -0.024 31.660 31.700 -0.028 0.000 0.807 75 A N -1.743 121.057 122.820 -0.033 0.000 2.456 75 A HA 0.340 4.660 4.320 0.000 0.000 0.237 75 A C 0.719 178.291 177.584 -0.019 0.000 1.217 75 A CA 0.574 52.587 52.037 -0.040 0.000 0.962 75 A CB 0.014 18.985 19.000 -0.049 0.000 1.079 75 A HN 0.258 nan 8.150 nan 0.000 0.536 76 T N -3.361 111.187 114.554 -0.009 0.000 2.883 76 T HA 0.798 5.148 4.350 0.000 0.000 0.301 76 T C -0.742 173.962 174.700 0.008 0.000 1.158 76 T CA -0.074 62.028 62.100 0.004 0.000 1.007 76 T CB 1.709 70.580 68.868 0.004 0.000 1.186 76 T HN 1.452 nan 8.240 nan 0.000 0.499 77 A N 0.954 123.785 122.820 0.018 0.000 2.612 77 A HA 0.760 5.080 4.320 0.000 0.000 0.293 77 A C -1.447 176.155 177.584 0.029 0.000 1.075 77 A CA -0.803 51.245 52.037 0.019 0.000 0.680 77 A CB 1.681 20.691 19.000 0.016 0.000 1.279 77 A HN 1.114 nan 8.150 nan 0.000 0.411 78 V N 1.689 121.617 119.914 0.024 0.000 2.495 78 V HA 0.561 4.681 4.120 0.000 0.000 0.298 78 V C -0.524 175.587 176.094 0.028 0.000 1.031 78 V CA -0.245 62.072 62.300 0.030 0.000 0.871 78 V CB 1.468 33.303 31.823 0.021 0.000 0.988 78 V HN 0.694 nan 8.190 nan 0.000 0.432 79 I N 3.502 124.095 120.570 0.037 0.000 2.509 79 I HA 0.441 4.611 4.170 0.000 0.000 0.293 79 I C -0.828 175.308 176.117 0.031 0.000 1.020 79 I CA -0.407 60.913 61.300 0.032 0.000 1.088 79 I CB 2.106 40.126 38.000 0.033 0.000 1.267 79 I HN 0.555 nan 8.210 nan 0.000 0.430 80 D N 4.623 125.037 120.400 0.023 0.000 2.381 80 D HA 0.261 4.901 4.640 0.000 0.000 0.235 80 D C 0.674 176.986 176.300 0.021 0.000 1.068 80 D CA -0.342 53.670 54.000 0.020 0.000 0.832 80 D CB 2.223 43.031 40.800 0.015 0.000 1.101 80 D HN 0.762 nan 8.370 nan 0.000 0.515 81 G N 2.596 111.410 108.800 0.023 0.000 2.985 81 G HA2 -0.082 3.878 3.960 0.000 0.000 0.209 81 G HA3 -0.082 3.878 3.960 0.000 0.000 0.209 81 G C 0.717 175.631 174.900 0.022 0.000 1.165 81 G CA -0.140 44.975 45.100 0.027 0.000 0.776 81 G HN 0.667 nan 8.290 nan 0.000 0.541 82 D N -0.187 120.223 120.400 0.017 0.000 2.701 82 D HA -0.223 4.418 4.640 0.000 0.000 0.235 82 D C 1.186 177.494 176.300 0.013 0.000 1.155 82 D CA 0.707 54.716 54.000 0.014 0.000 0.649 82 D CB -1.464 39.347 40.800 0.018 0.000 1.050 82 D HN 0.422 nan 8.370 nan 0.000 0.425 83 L N -3.006 118.221 121.223 0.008 0.000 4.001 83 L HA -0.236 4.104 4.340 0.000 0.000 0.413 83 L C 1.400 178.275 176.870 0.008 0.000 1.185 83 L CA 0.607 55.448 54.840 0.001 0.000 0.963 83 L CB -1.811 40.245 42.059 -0.006 0.000 1.976 83 L HN 0.456 nan 8.230 nan 0.000 0.939 84 G N -0.160 108.654 108.800 0.024 0.000 2.621 84 G HA2 0.494 4.454 3.960 0.000 0.000 0.271 84 G HA3 0.494 4.454 3.960 0.000 0.000 0.271 84 G C 0.113 175.045 174.900 0.053 0.000 1.236 84 G CA -0.780 44.345 45.100 0.041 0.000 0.958 84 G HN 0.125 nan 8.290 nan 0.000 0.512 85 L N 0.686 121.963 121.223 0.088 0.000 2.540 85 L HA 0.098 4.438 4.340 0.000 0.000 0.276 85 L C 2.007 178.964 176.870 0.144 0.000 1.212 85 L CA 0.226 55.152 54.840 0.142 0.000 0.893 85 L CB 0.648 42.829 42.059 0.204 0.000 1.138 85 L HN 0.725 nan 8.230 nan 0.000 0.491 86 G N 1.717 110.615 108.800 0.163 0.000 2.443 86 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 86 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 86 G C 1.291 176.337 174.900 0.242 0.000 1.131 86 G CA 0.232 45.437 45.100 0.175 0.000 0.775 86 G HN 0.685 nan 8.290 nan 0.000 0.547 87 Q N 0.094 120.055 119.800 0.269 0.000 2.084 87 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 87 Q C 2.792 178.924 176.000 0.220 0.000 0.978 87 Q CA 1.232 57.206 55.803 0.285 0.000 0.844 87 Q CB -0.475 28.377 28.738 0.191 0.000 0.898 87 Q HN 0.358 nan 8.270 nan 0.000 0.426 88 V N -0.471 119.541 119.914 0.162 0.000 2.307 88 V HA -0.200 3.920 4.120 0.000 0.000 0.245 88 V C 2.059 178.200 176.094 0.078 0.000 1.045 88 V CA 1.399 63.768 62.300 0.115 0.000 1.024 88 V CB -0.464 31.420 31.823 0.102 0.000 0.651 88 V HN 0.184 nan 8.190 nan 0.000 0.449 89 V N 0.792 120.749 119.914 0.073 0.000 2.379 89 V HA -0.107 4.013 4.120 0.000 0.000 0.245 89 V C 2.627 178.692 176.094 -0.048 0.000 1.044 89 V CA 1.955 64.274 62.300 0.031 0.000 1.036 89 V CB -1.367 30.490 31.823 0.056 0.000 0.664 89 V HN 0.593 nan 8.190 nan 0.000 0.453 90 G N -0.072 108.700 108.800 -0.046 0.000 2.514 90 G HA2 -0.380 3.580 3.960 0.000 0.000 0.217 90 G HA3 -0.380 3.580 3.960 0.000 0.000 0.217 90 G C 1.626 176.278 174.900 -0.415 0.000 1.198 90 G CA 1.420 46.292 45.100 -0.379 0.000 0.780 90 G HN 0.474 nan 8.290 nan 0.000 0.565 91 K N 0.404 120.824 120.400 0.034 0.000 2.032 91 K HA -0.130 4.190 4.320 0.000 0.000 0.209 91 K C 2.475 179.025 176.600 -0.083 0.000 1.048 91 K CA 1.741 58.068 56.287 0.067 0.000 0.927 91 K CB -0.222 32.376 32.500 0.164 0.000 0.712 91 K HN 0.291 nan 8.250 nan 0.000 0.441 92 K N 0.297 120.654 120.400 -0.072 0.000 2.074 92 K HA -0.133 4.188 4.320 0.000 0.000 0.209 92 K C 0.641 177.155 176.600 -0.142 0.000 1.048 92 K CA 1.129 57.372 56.287 -0.074 0.000 0.926 92 K CB -0.210 32.268 32.500 -0.036 0.000 0.713 92 K HN 0.265 nan 8.250 nan 0.000 0.444 96 L N 2.041 123.233 121.223 -0.051 0.000 2.093 96 L HA 0.113 4.453 4.340 0.000 0.000 0.208 96 L C 2.229 179.089 176.870 -0.017 0.000 1.085 96 L CA 2.377 57.200 54.840 -0.029 0.000 0.755 96 L CB -0.372 41.671 42.059 -0.028 0.000 0.904 96 L HN 0.186 nan 8.230 nan 0.000 0.435 97 A N -0.090 122.722 122.820 -0.012 0.000 1.877 97 A HA -0.193 4.128 4.320 0.000 0.000 0.216 97 A C 2.263 179.848 177.584 0.003 0.000 1.186 97 A CA 2.173 54.218 52.037 0.014 0.000 0.620 97 A CB -0.880 18.155 19.000 0.058 0.000 0.822 97 A HN 0.494 nan 8.150 nan 0.000 0.443 98 I N -0.470 120.100 120.570 0.000 0.000 2.179 98 I HA -0.291 3.879 4.170 0.000 0.000 0.242 98 I C 2.539 178.654 176.117 -0.004 0.000 1.088 98 I CA 1.958 63.259 61.300 0.001 0.000 1.357 98 I CB -0.284 37.716 38.000 0.001 0.000 1.051 98 I HN 0.403 nan 8.210 nan 0.000 0.409 99 K N 1.548 121.945 120.400 -0.006 0.000 2.044 99 K HA -0.257 4.064 4.320 0.000 0.000 0.210 99 K C 2.131 178.722 176.600 -0.015 0.000 1.049 99 K CA 1.815 58.099 56.287 -0.004 0.000 0.927 99 K CB -0.038 32.459 32.500 -0.005 0.000 0.713 99 K HN 0.164 nan 8.250 nan 0.000 0.443 100 K N -0.165 120.221 120.400 -0.024 0.000 2.097 100 K HA -0.111 4.209 4.320 0.000 0.000 0.206 100 K C 2.121 178.668 176.600 -0.088 0.000 1.049 100 K CA 1.223 57.483 56.287 -0.045 0.000 0.933 100 K CB -0.144 32.333 32.500 -0.037 0.000 0.717 100 K HN 0.271 nan 8.250 nan 0.000 0.442 101 A N 1.519 124.294 122.820 -0.076 0.000 1.902 101 A HA -0.201 4.119 4.320 0.000 0.000 0.217 101 A C 1.911 179.414 177.584 -0.134 0.000 1.181 101 A CA 1.535 53.501 52.037 -0.119 0.000 0.623 101 A CB -0.301 18.669 19.000 -0.050 0.000 0.818 101 A HN 0.165 nan 8.150 nan 0.000 0.443 102 K N -0.338 120.048 120.400 -0.023 0.000 2.063 102 K HA -0.168 4.152 4.320 0.000 0.000 0.208 102 K C 1.611 178.273 176.600 0.104 0.000 1.048 102 K CA 1.754 58.085 56.287 0.073 0.000 0.928 102 K CB -0.124 32.414 32.500 0.063 0.000 0.713 102 K HN 0.465 nan 8.250 nan 0.000 0.442 103 N N -0.573 118.123 118.700 -0.007 0.000 2.290 103 N HA -0.083 4.657 4.740 0.000 0.000 0.179 103 N C 1.428 176.894 175.510 -0.074 0.000 1.016 103 N CA 1.435 54.499 53.050 0.024 0.000 0.871 103 N CB 0.475 38.962 38.487 0.000 0.000 0.987 103 N HN 0.184 nan 8.380 nan 0.000 0.431 104 V N -5.585 114.102 119.914 -0.378 0.000 3.398 104 V HA 0.654 4.774 4.120 0.000 0.000 0.298 104 V C 1.125 176.593 176.094 -1.044 0.000 1.496 104 V CA 0.509 62.500 62.300 -0.515 0.000 1.044 104 V CB 0.555 32.239 31.823 -0.232 0.000 0.880 104 V HN 0.241 nan 8.190 nan 0.000 0.443 105 G N -0.018 107.945 108.800 -1.394 0.000 2.307 105 G HA2 -0.104 3.856 3.960 0.000 0.000 0.210 105 G HA3 -0.104 3.856 3.960 0.000 0.000 0.210 105 G C 0.077 174.774 174.900 -0.338 0.000 1.005 105 G CA 0.496 44.905 45.100 -1.152 0.000 0.634 105 G HN 1.596 nan 8.290 nan 0.000 0.496 106 V N 0.053 119.817 119.914 -0.250 0.000 3.077 106 V HA 0.839 4.959 4.120 0.000 0.000 0.299 106 V C -0.467 175.580 176.094 -0.079 0.000 1.276 106 V CA 0.595 62.843 62.300 -0.086 0.000 0.993 106 V CB 1.954 33.768 31.823 -0.015 0.000 1.076 106 V HN 1.620 nan 8.190 nan 0.000 0.434 107 G N 3.871 112.651 108.800 -0.033 0.000 2.707 107 G HA2 0.648 4.608 3.960 0.000 0.000 0.299 107 G HA3 0.648 4.608 3.960 0.000 0.000 0.299 107 G C -1.798 173.114 174.900 0.020 0.000 1.442 107 G CA -0.488 44.604 45.100 -0.014 0.000 1.009 107 G HN 1.014 nan 8.290 nan 0.000 0.515 108 V N 2.430 122.359 119.914 0.024 0.000 2.443 108 V HA 0.545 4.665 4.120 0.000 0.000 0.293 108 V C -0.481 175.648 176.094 0.058 0.000 1.021 108 V CA -0.697 61.630 62.300 0.046 0.000 0.848 108 V CB 1.615 33.454 31.823 0.027 0.000 0.998 108 V HN 0.588 nan 8.190 nan 0.000 0.424 109 V N 3.979 123.958 119.914 0.107 0.000 2.487 109 V HA 0.873 4.993 4.120 0.000 0.000 0.298 109 V C 0.229 176.425 176.094 0.170 0.000 1.028 109 V CA -0.399 61.974 62.300 0.121 0.000 0.860 109 V CB 1.916 33.811 31.823 0.119 0.000 0.991 109 V HN 0.983 nan 8.190 nan 0.000 0.427 110 A N 3.377 126.263 122.820 0.110 0.000 2.337 110 A HA 0.973 5.293 4.320 0.000 0.000 0.331 110 A C 0.029 177.674 177.584 0.102 0.000 1.137 110 A CA -0.224 51.868 52.037 0.093 0.000 0.807 110 A CB 1.814 20.835 19.000 0.035 0.000 1.250 110 A HN 0.960 nan 8.150 nan 0.000 0.468 111 T N -0.941 113.674 114.554 0.101 0.000 2.907 111 T HA 0.873 5.223 4.350 0.000 0.000 0.290 111 T C -0.422 174.301 174.700 0.038 0.000 1.066 111 T CA -0.748 61.405 62.100 0.088 0.000 1.012 111 T CB 1.579 70.535 68.868 0.148 0.000 1.184 111 T HN 1.322 nan 8.240 nan 0.000 0.522 112 R N 0.051 120.568 120.500 0.028 0.000 2.733 112 R HA 0.589 4.929 4.340 0.000 0.000 0.272 112 R C -1.101 175.203 176.300 0.007 0.000 1.029 112 R CA -0.954 55.150 56.100 0.006 0.000 0.888 112 R CB 0.101 30.403 30.300 0.002 0.000 1.251 112 R HN 0.548 nan 8.270 nan 0.000 0.464 113 N N -1.060 117.637 118.700 -0.005 0.000 2.725 113 N HA -0.197 4.543 4.740 0.000 0.000 0.251 113 N C -1.452 174.059 175.510 0.001 0.000 1.031 113 N CA 1.437 54.484 53.050 -0.004 0.000 0.720 113 N CB -0.993 37.494 38.487 0.001 0.000 0.930 113 N HN 0.802 nan 8.380 nan 0.000 0.543 114 A N -0.303 122.515 122.820 -0.003 0.000 2.572 114 A HA 0.647 4.968 4.320 0.000 0.000 0.295 114 A C 0.052 177.628 177.584 -0.013 0.000 1.072 114 A CA -0.779 51.263 52.037 0.007 0.000 0.691 114 A CB 1.491 20.511 19.000 0.033 0.000 1.291 114 A HN 0.146 nan 8.150 nan 0.000 0.404 115 N N 0.411 119.108 118.700 -0.005 0.000 2.418 115 N HA 0.121 4.861 4.740 0.000 0.000 0.283 115 N C -0.200 175.311 175.510 0.002 0.000 1.267 115 N CA -0.441 52.596 53.050 -0.022 0.000 0.975 115 N CB 0.136 38.585 38.487 -0.062 0.000 1.167 115 N HN 0.859 nan 8.380 nan 0.000 0.581 116 H N 1.067 120.086 119.070 -0.085 0.000 3.140 116 H HA -0.104 4.452 4.556 0.000 0.000 0.316 116 H C 0.220 175.644 175.328 0.159 0.000 0.986 116 H CA 0.632 56.658 56.048 -0.038 0.000 1.397 116 H CB 0.304 30.080 29.762 0.023 0.000 1.377 116 H HN 0.463 nan 8.280 nan 0.000 0.585 117 F N 3.269 122.975 119.950 -0.407 0.000 2.682 117 F HA 0.366 4.893 4.527 0.000 0.000 0.308 117 F C 0.918 176.573 175.800 -0.242 0.000 1.093 117 F CA -0.147 57.743 58.000 -0.183 0.000 1.244 117 F CB -0.659 38.310 39.000 -0.051 0.000 1.052 117 F HN 0.858 nan 8.300 nan 0.000 0.573 118 G N 2.606 111.243 108.800 -0.272 0.000 2.496 118 G HA2 -0.239 3.721 3.960 0.000 0.000 0.243 118 G HA3 -0.239 3.721 3.960 0.000 0.000 0.243 118 G C -0.203 174.739 174.900 0.071 0.000 1.176 118 G CA -0.162 44.892 45.100 -0.076 0.000 0.940 118 G HN 0.920 nan 8.290 nan 0.000 0.573 119 I N -0.556 119.956 120.570 -0.097 0.000 2.441 119 I HA 0.669 4.839 4.170 0.000 0.000 0.287 119 I C 1.457 177.478 176.117 -0.159 0.000 1.049 119 I CA 0.162 61.346 61.300 -0.192 0.000 1.381 119 I CB 1.324 39.244 38.000 -0.133 0.000 1.409 119 I HN 1.149 nan 8.210 nan 0.000 0.523 120 A N 4.920 127.674 122.820 -0.110 0.000 1.969 120 A HA 0.038 4.358 4.320 0.000 0.000 0.218 120 A C 2.147 179.717 177.584 -0.022 0.000 1.169 120 A CA 1.459 53.457 52.037 -0.066 0.000 0.635 120 A CB -1.236 17.793 19.000 0.048 0.000 0.810 120 A HN 1.028 nan 8.150 nan 0.000 0.445 121 G N -1.328 107.435 108.800 -0.063 0.000 2.442 121 G HA2 -0.321 3.639 3.960 0.000 0.000 0.219 121 G HA3 -0.321 3.639 3.960 0.000 0.000 0.219 121 G C 1.482 176.339 174.900 -0.072 0.000 1.141 121 G CA 1.284 46.362 45.100 -0.036 0.000 0.763 121 G HN 0.622 nan 8.290 nan 0.000 0.554 122 Y N 0.817 120.947 120.300 -0.283 0.000 2.114 122 Y HA -0.266 4.285 4.550 0.000 0.000 0.282 122 Y C 2.582 178.206 175.900 -0.459 0.000 1.165 122 Y CA 1.957 59.796 58.100 -0.434 0.000 1.148 122 Y CB -0.329 37.734 38.460 -0.662 0.000 0.972 122 Y HN 0.323 nan 8.280 nan 0.000 0.504 123 Y N -0.950 119.298 120.300 -0.087 0.000 2.200 123 Y HA -0.179 4.371 4.550 0.000 0.000 0.290 123 Y C 2.785 178.644 175.900 -0.068 0.000 1.137 123 Y CA 1.333 59.378 58.100 -0.091 0.000 1.163 123 Y CB -0.804 37.728 38.460 0.119 0.000 0.988 123 Y HN 0.019 nan 8.280 nan 0.000 0.518 124 S N 0.006 115.760 115.700 0.091 0.000 2.368 124 S HA -0.202 4.268 4.470 0.000 0.000 0.225 124 S C 1.768 176.363 174.600 -0.008 0.000 1.030 124 S CA 1.444 59.685 58.200 0.069 0.000 0.999 124 S CB -0.301 62.940 63.200 0.069 0.000 0.844 124 S HN 0.497 nan 8.310 nan 0.000 0.459 125 E N 0.783 120.924 120.200 -0.098 0.000 2.265 125 E HA -0.054 4.296 4.350 0.000 0.000 0.196 125 E C 1.850 178.352 176.600 -0.163 0.000 0.996 125 E CA 0.448 56.773 56.400 -0.125 0.000 0.832 125 E CB -0.219 29.388 29.700 -0.156 0.000 0.756 125 E HN 0.430 nan 8.360 nan 0.000 0.491 126 L N 0.713 121.792 121.223 -0.240 0.000 2.046 126 L HA -0.125 4.215 4.340 0.000 0.000 0.208 126 L C 1.520 178.342 176.870 -0.081 0.000 1.077 126 L CA 0.446 55.159 54.840 -0.211 0.000 0.747 126 L CB -0.440 41.478 42.059 -0.234 0.000 0.896 126 L HN 0.086 nan 8.230 nan 0.000 0.432 130 Q N 1.059 120.876 119.800 0.030 0.000 2.155 130 Q HA 0.195 4.535 4.340 0.000 0.000 0.220 130 Q C -0.780 175.256 176.000 0.060 0.000 0.819 130 Q CA 0.211 56.036 55.803 0.036 0.000 1.032 130 Q CB 0.624 29.377 28.738 0.026 0.000 1.151 130 Q HN 0.217 nan 8.270 nan 0.000 0.487 134 G N 6.612 115.514 108.800 0.170 0.000 2.416 134 G HA2 0.859 4.819 3.960 0.000 0.000 0.324 134 G HA3 0.859 4.819 3.960 0.000 0.000 0.324 134 G C -0.977 174.009 174.900 0.143 0.000 1.194 134 G CA -0.445 44.736 45.100 0.135 0.000 0.922 134 G HN 0.447 nan 8.290 nan 0.000 0.467 135 I N 1.464 122.105 120.570 0.117 0.000 2.466 135 I HA 0.394 4.564 4.170 0.000 0.000 0.289 135 I C -0.482 175.673 176.117 0.064 0.000 1.026 135 I CA -0.583 60.772 61.300 0.092 0.000 1.078 135 I CB 2.735 40.775 38.000 0.066 0.000 1.249 135 I HN 0.291 nan 8.210 nan 0.000 0.429 136 T N 6.831 121.404 114.554 0.032 0.000 2.879 136 T HA 0.649 4.999 4.350 0.000 0.000 0.290 136 T C -0.369 174.292 174.700 -0.064 0.000 0.993 136 T CA -0.466 61.595 62.100 -0.064 0.000 0.975 136 T CB 1.608 70.475 68.868 -0.003 0.000 0.981 136 T HN 0.518 nan 8.240 nan 0.000 0.439 137 I N -0.372 120.119 120.570 -0.132 0.000 3.002 137 I HA 0.959 5.129 4.170 0.000 0.000 0.310 137 I C -0.804 175.241 176.117 -0.119 0.000 1.087 137 I CA -0.790 60.463 61.300 -0.078 0.000 1.017 137 I CB 2.718 40.679 38.000 -0.065 0.000 1.226 137 I HN 0.605 nan 8.210 nan 0.000 0.443 138 T N 1.313 115.812 114.554 -0.092 0.000 2.802 138 T HA 0.356 4.706 4.350 0.000 0.000 0.311 138 T C -0.925 173.698 174.700 -0.128 0.000 1.405 138 T CA -0.524 61.472 62.100 -0.172 0.000 1.016 138 T CB 1.759 70.414 68.868 -0.355 0.000 1.352 138 T HN 0.794 nan 8.240 nan 0.000 0.498 139 N N 0.524 119.141 118.700 -0.139 0.000 2.431 139 N HA 0.751 5.491 4.740 0.000 0.000 0.289 139 N C -0.738 174.724 175.510 -0.079 0.000 1.277 139 N CA -0.071 52.927 53.050 -0.088 0.000 0.972 139 N CB 1.187 39.626 38.487 -0.080 0.000 1.143 139 N HN 0.728 nan 8.380 nan 0.000 0.578 140 T N -0.005 114.521 114.554 -0.046 0.000 3.003 140 T HA 0.089 4.439 4.350 0.000 0.000 0.354 140 T C -1.352 173.337 174.700 -0.020 0.000 1.651 140 T CA -0.690 61.394 62.100 -0.027 0.000 1.103 140 T CB 1.109 69.975 68.868 -0.004 0.000 1.450 140 T HN 0.326 nan 8.240 nan 0.000 0.484 141 E N 2.407 122.594 120.200 -0.022 0.000 2.534 141 E HA 0.055 4.405 4.350 0.000 0.000 0.264 141 E C -2.292 174.304 176.600 -0.006 0.000 0.981 141 E CA -0.935 55.454 56.400 -0.018 0.000 0.948 141 E CB 0.136 29.822 29.700 -0.024 0.000 0.934 141 E HN 0.187 nan 8.360 nan 0.000 0.459 142 P HA -0.074 nan 4.420 nan 0.000 0.263 142 P C -1.076 176.229 177.300 0.008 0.000 1.175 142 P CA 0.665 63.769 63.100 0.007 0.000 0.761 142 P CB 0.733 32.435 31.700 0.004 0.000 0.794 146 P HA 0.313 nan 4.420 nan 0.000 0.271 146 P C -0.222 176.742 177.300 -0.560 0.000 1.238 146 P CA -0.119 62.770 63.100 -0.353 0.000 0.794 146 P CB 0.182 31.741 31.700 -0.236 0.000 0.959 147 F N 0.898 120.070 119.950 -1.297 0.000 2.571 147 F HA 0.336 4.863 4.527 0.000 0.000 0.384 147 F C 1.390 176.956 175.800 -0.389 0.000 1.058 147 F CA 1.472 59.081 58.000 -0.653 0.000 1.200 147 F CB -0.601 38.072 39.000 -0.546 0.000 1.077 147 F HN 0.612 nan 8.300 nan 0.000 0.558 148 G N 3.629 111.999 108.800 -0.718 0.000 2.142 148 G HA2 -0.086 3.874 3.960 0.000 0.000 0.225 148 G HA3 -0.086 3.874 3.960 0.000 0.000 0.225 148 G C 0.085 174.837 174.900 -0.246 0.000 1.015 148 G CA -0.150 44.685 45.100 -0.441 0.000 0.716 148 G HN 1.296 nan 8.290 nan 0.000 0.508 149 G N -1.529 107.127 108.800 -0.240 0.000 2.685 149 G HA2 0.696 4.656 3.960 0.000 0.000 0.298 149 G HA3 0.696 4.656 3.960 0.000 0.000 0.298 149 G C 0.421 175.249 174.900 -0.120 0.000 1.277 149 G CA -0.128 44.884 45.100 -0.147 0.000 0.986 149 G HN 0.195 nan 8.290 nan 0.000 0.487 150 K N -0.775 119.577 120.400 -0.080 0.000 2.435 150 K HA 0.149 4.469 4.320 0.000 0.000 0.199 150 K C 0.150 176.724 176.600 -0.043 0.000 1.153 150 K CA 0.132 56.382 56.287 -0.062 0.000 0.974 150 K CB 0.960 33.431 32.500 -0.050 0.000 0.997 150 K HN 0.500 nan 8.250 nan 0.000 0.547 151 E N 2.142 122.320 120.200 -0.036 0.000 2.283 151 E HA 0.128 4.478 4.350 0.000 0.000 0.278 151 E C -0.884 175.709 176.600 -0.012 0.000 1.027 151 E CA -0.251 56.137 56.400 -0.020 0.000 0.843 151 E CB 1.148 30.839 29.700 -0.014 0.000 1.062 151 E HN -0.051 nan 8.360 nan 0.000 0.401 152 K N 3.121 123.517 120.400 -0.006 0.000 2.351 152 K HA 0.043 4.363 4.320 0.000 0.000 0.287 152 K C 0.299 176.904 176.600 0.010 0.000 1.068 152 K CA 0.051 56.339 56.287 0.003 0.000 0.998 152 K CB 0.376 32.877 32.500 0.001 0.000 0.968 152 K HN 0.396 nan 8.250 nan 0.000 0.464 153 I N 2.147 122.730 120.570 0.022 0.000 3.739 153 I HA 0.063 4.233 4.170 0.000 0.000 0.272 153 I C 0.673 176.813 176.117 0.038 0.000 1.167 153 I CA 0.308 61.626 61.300 0.030 0.000 1.386 153 I CB -0.386 37.639 38.000 0.042 0.000 1.490 153 I HN 0.415 nan 8.210 nan 0.000 0.452 154 L N 1.166 122.423 121.223 0.057 0.000 2.350 154 L HA 0.490 4.830 4.340 0.000 0.000 0.275 154 L C 0.971 177.869 176.870 0.046 0.000 1.099 154 L CA -0.329 54.549 54.840 0.063 0.000 0.808 154 L CB 0.901 43.023 42.059 0.104 0.000 1.149 154 L HN 0.133 nan 8.230 nan 0.000 0.442 155 G N -0.142 108.678 108.800 0.033 0.000 2.621 155 G HA2 0.228 4.188 3.960 0.000 0.000 0.271 155 G HA3 0.228 4.188 3.960 0.000 0.000 0.271 155 G C 0.982 175.906 174.900 0.040 0.000 1.236 155 G CA 0.223 45.338 45.100 0.025 0.000 0.958 155 G HN 0.743 nan 8.290 nan 0.000 0.512 156 T N -2.083 112.493 114.554 0.038 0.000 3.055 156 T HA -0.059 4.291 4.350 0.000 0.000 0.265 156 T C 0.780 175.504 174.700 0.040 0.000 1.111 156 T CA 0.506 62.635 62.100 0.049 0.000 1.118 156 T CB -0.326 68.574 68.868 0.053 0.000 0.909 156 T HN 0.535 nan 8.240 nan 0.000 0.501 157 N N 2.259 120.973 118.700 0.023 0.000 2.584 157 N HA -0.091 4.649 4.740 0.000 0.000 0.291 157 N C -2.818 172.693 175.510 0.001 0.000 1.203 157 N CA 0.697 53.753 53.050 0.010 0.000 0.735 157 N CB -0.592 37.911 38.487 0.026 0.000 0.936 157 N HN 0.438 nan 8.380 nan 0.000 0.549 158 P HA 0.485 nan 4.420 nan 0.000 0.281 158 P C -0.123 177.162 177.300 -0.025 0.000 1.264 158 P CA -0.579 62.498 63.100 -0.038 0.000 0.824 158 P CB 1.571 33.244 31.700 -0.045 0.000 1.092 159 I N 0.105 120.648 120.570 -0.044 0.000 2.569 159 I HA 0.642 4.812 4.170 0.000 0.000 0.290 159 I C -1.531 174.572 176.117 -0.023 0.000 1.088 159 I CA -1.053 60.235 61.300 -0.020 0.000 1.047 159 I CB 1.918 39.914 38.000 -0.006 0.000 1.237 159 I HN 0.396 nan 8.210 nan 0.000 0.421 160 A N 8.350 131.173 122.820 0.005 0.000 2.343 160 A HA 0.830 5.150 4.320 0.000 0.000 0.316 160 A C -1.164 176.462 177.584 0.071 0.000 1.104 160 A CA -0.505 51.540 52.037 0.012 0.000 0.768 160 A CB 1.031 20.032 19.000 0.003 0.000 1.213 160 A HN 0.631 nan 8.150 nan 0.000 0.456 161 I N 1.923 122.560 120.570 0.112 0.000 2.468 161 I HA 0.603 4.774 4.170 0.000 0.000 0.285 161 I C 0.113 176.381 176.117 0.251 0.000 1.039 161 I CA -0.356 61.086 61.300 0.237 0.000 1.074 161 I CB 1.982 40.201 38.000 0.365 0.000 1.228 161 I HN 0.728 nan 8.210 nan 0.000 0.436 162 A N 6.759 129.715 122.820 0.226 0.000 2.435 162 A HA 1.011 5.331 4.320 0.000 0.000 0.304 162 A C -1.100 176.638 177.584 0.257 0.000 1.064 162 A CA -0.421 51.687 52.037 0.119 0.000 0.727 162 A CB 1.573 20.596 19.000 0.038 0.000 1.284 162 A HN 0.694 nan 8.150 nan 0.000 0.415 163 F N -0.386 119.729 119.950 0.276 0.000 2.769 163 F HA 0.702 5.229 4.527 0.000 0.000 0.313 163 F C -0.948 174.996 175.800 0.241 0.000 1.146 163 F CA -1.029 57.122 58.000 0.251 0.000 0.934 163 F CB 0.904 40.088 39.000 0.307 0.000 1.283 163 F HN 0.776 nan 8.300 nan 0.000 0.443 164 K N 0.853 121.528 120.400 0.459 0.000 2.466 164 K HA 0.927 5.247 4.320 0.000 0.000 0.260 164 K C -0.714 176.034 176.600 0.247 0.000 1.011 164 K CA -0.727 55.726 56.287 0.277 0.000 0.871 164 K CB 2.334 34.929 32.500 0.158 0.000 1.404 164 K HN 0.996 nan 8.250 nan 0.000 0.450 165 G N 0.119 109.015 108.800 0.160 0.000 3.134 165 G HA2 0.146 4.106 3.960 0.000 0.000 0.158 165 G HA3 0.146 4.106 3.960 0.000 0.000 0.158 165 G C 0.004 174.958 174.900 0.090 0.000 1.334 165 G CA -0.445 44.712 45.100 0.095 0.000 1.001 165 G HN 0.644 nan 8.290 nan 0.000 0.600 166 N N -0.639 118.103 118.700 0.070 0.000 2.428 166 N HA 0.023 4.763 4.740 0.000 0.000 0.181 166 N C 1.833 177.342 175.510 -0.001 0.000 1.028 166 N CA 0.594 53.667 53.050 0.039 0.000 0.877 166 N CB 0.319 38.826 38.487 0.032 0.000 1.064 166 N HN 0.319 nan 8.380 nan 0.000 0.434 167 K N -0.210 120.181 120.400 -0.015 0.000 2.078 167 K HA 0.059 4.379 4.320 0.000 0.000 0.203 167 K C -0.110 176.318 176.600 -0.287 0.000 1.043 167 K CA 0.521 56.684 56.287 -0.206 0.000 0.960 167 K CB 0.196 32.492 32.500 -0.340 0.000 0.761 167 K HN -0.006 nan 8.250 nan 0.000 0.448 168 Y N 1.479 121.788 120.300 0.016 0.000 2.334 168 Y HA 0.272 4.822 4.550 0.000 0.000 0.328 168 Y C -0.246 175.670 175.900 0.028 0.000 1.130 168 Y CA -0.584 57.528 58.100 0.020 0.000 1.163 168 Y CB 1.438 39.915 38.460 0.029 0.000 1.207 168 Y HN -0.191 nan 8.280 nan 0.000 0.471 169 K N 2.599 123.086 120.400 0.145 0.000 2.156 169 K HA 0.503 4.823 4.320 0.000 0.000 0.250 169 K C -1.671 174.958 176.600 0.048 0.000 0.955 169 K CA -0.741 55.587 56.287 0.070 0.000 0.855 169 K CB 1.486 33.989 32.500 0.004 0.000 1.101 169 K HN 0.563 nan 8.250 nan 0.000 0.434 170 F N 1.204 120.982 119.950 -0.285 0.000 2.499 170 F HA 0.361 4.888 4.527 0.000 0.000 0.333 170 F C -0.891 174.653 175.800 -0.427 0.000 1.138 170 F CA -0.302 57.437 58.000 -0.435 0.000 0.945 170 F CB 1.630 40.110 39.000 -0.866 0.000 1.181 170 F HN 0.367 nan 8.300 nan 0.000 0.435 171 S N 7.820 123.080 115.700 -0.733 0.000 2.524 171 S HA 0.430 4.900 4.470 0.000 0.000 0.227 171 S C -1.734 172.562 174.600 -0.508 0.000 1.304 171 S CA -0.548 57.378 58.200 -0.457 0.000 1.185 171 S CB 0.379 63.446 63.200 -0.222 0.000 1.104 171 S HN 0.714 nan 8.310 nan 0.000 0.475 172 L N 4.686 125.606 121.223 -0.505 0.000 2.260 172 L HA 0.718 5.058 4.340 0.000 0.000 0.289 172 L C -0.285 176.507 176.870 -0.130 0.000 1.057 172 L CA 0.458 55.111 54.840 -0.312 0.000 0.811 172 L CB 1.016 42.972 42.059 -0.172 0.000 1.184 172 L HN 0.635 nan 8.230 nan 0.000 0.429 176 T N -0.459 114.072 114.554 -0.037 0.000 3.113 176 T HA 0.448 4.798 4.350 0.000 0.000 0.256 176 T C 0.957 175.797 174.700 0.233 0.000 1.131 176 T CA 0.991 63.142 62.100 0.086 0.000 1.074 176 T CB -0.303 68.697 68.868 0.220 0.000 0.944 176 T HN 2.017 nan 8.240 nan 0.000 0.516 177 A N 2.129 125.024 122.820 0.124 0.000 2.488 177 A HA 0.484 4.804 4.320 0.000 0.000 0.249 177 A C 1.711 179.382 177.584 0.145 0.000 1.083 177 A CA 0.055 52.171 52.037 0.132 0.000 0.768 177 A CB 0.191 19.240 19.000 0.082 0.000 1.017 177 A HN 0.518 nan 8.150 nan 0.000 0.496 178 S N 2.418 118.223 115.700 0.175 0.000 2.453 178 S HA 0.083 4.553 4.470 0.000 0.000 0.231 178 S C 0.625 175.291 174.600 0.110 0.000 1.005 178 S CA 1.179 59.485 58.200 0.177 0.000 0.949 178 S CB -0.365 62.935 63.200 0.166 0.000 0.774 178 S HN 0.870 nan 8.310 nan 0.000 0.510 179 I N -0.337 120.284 120.570 0.086 0.000 2.913 179 I HA 0.645 4.815 4.170 0.000 0.000 0.302 179 I C -1.505 174.647 176.117 0.059 0.000 1.246 179 I CA -1.254 60.085 61.300 0.066 0.000 1.010 179 I CB 1.862 39.896 38.000 0.057 0.000 1.259 179 I HN 0.154 nan 8.210 nan 0.000 0.434 180 A N 5.316 128.170 122.820 0.056 0.000 2.306 180 A HA 0.439 4.759 4.320 0.000 0.000 0.314 180 A C 0.969 178.578 177.584 0.042 0.000 1.164 180 A CA -0.525 51.545 52.037 0.055 0.000 0.822 180 A CB 1.132 20.173 19.000 0.069 0.000 1.130 180 A HN 0.954 nan 8.150 nan 0.000 0.496 181 R N 1.977 122.496 120.500 0.031 0.000 2.117 181 R HA -0.173 4.167 4.340 0.000 0.000 0.243 181 R C 1.799 178.110 176.300 0.019 0.000 1.143 181 R CA 2.364 58.476 56.100 0.020 0.000 0.968 181 R CB -0.674 29.631 30.300 0.008 0.000 0.863 181 R HN 0.857 nan 8.270 nan 0.000 0.444 182 G N 1.004 109.817 108.800 0.021 0.000 2.469 182 G HA2 -0.343 3.617 3.960 0.000 0.000 0.219 182 G HA3 -0.343 3.617 3.960 0.000 0.000 0.219 182 G C 1.432 176.350 174.900 0.031 0.000 1.150 182 G CA 1.071 46.186 45.100 0.025 0.000 0.763 182 G HN 0.415 nan 8.290 nan 0.000 0.561 183 K N 0.020 120.442 120.400 0.037 0.000 2.155 183 K HA 0.109 4.429 4.320 0.000 0.000 0.203 183 K C 2.454 179.071 176.600 0.029 0.000 1.052 183 K CA 0.564 56.873 56.287 0.036 0.000 0.948 183 K CB -0.191 32.334 32.500 0.042 0.000 0.728 183 K HN 0.390 nan 8.250 nan 0.000 0.448 184 I N 1.125 121.711 120.570 0.026 0.000 2.315 184 I HA -0.261 3.909 4.170 0.000 0.000 0.248 184 I C 1.955 178.082 176.117 0.018 0.000 1.117 184 I CA 0.942 62.254 61.300 0.021 0.000 1.404 184 I CB -0.158 37.853 38.000 0.018 0.000 1.071 184 I HN 0.134 nan 8.210 nan 0.000 0.419 185 L N 0.212 121.446 121.223 0.018 0.000 2.156 185 L HA -0.138 4.202 4.340 0.000 0.000 0.208 185 L C 2.463 179.344 176.870 0.018 0.000 1.095 185 L CA 1.182 56.032 54.840 0.016 0.000 0.770 185 L CB -0.499 41.569 42.059 0.015 0.000 0.914 185 L HN 0.235 nan 8.230 nan 0.000 0.439 186 E N 0.260 120.473 120.200 0.022 0.000 2.072 186 E HA -0.169 4.181 4.350 0.000 0.000 0.190 186 E C 2.359 178.971 176.600 0.020 0.000 0.982 186 E CA 1.032 57.445 56.400 0.023 0.000 0.803 186 E CB -0.084 29.632 29.700 0.027 0.000 0.755 186 E HN 0.487 nan 8.360 nan 0.000 0.453 187 A N 1.531 124.362 122.820 0.019 0.000 1.877 187 A HA -0.190 4.130 4.320 0.000 0.000 0.216 187 A C 2.166 179.758 177.584 0.014 0.000 1.186 187 A CA 1.069 53.115 52.037 0.016 0.000 0.620 187 A CB -0.605 18.405 19.000 0.017 0.000 0.822 187 A HN 0.203 nan 8.150 nan 0.000 0.443 188 L N 0.086 121.317 121.223 0.013 0.000 1.989 188 L HA -0.183 4.157 4.340 0.000 0.000 0.211 188 L C 2.479 179.356 176.870 0.011 0.000 1.071 188 L CA 2.563 57.409 54.840 0.011 0.000 0.749 188 L CB -0.890 41.175 42.059 0.010 0.000 0.890 188 L HN 0.516 nan 8.230 nan 0.000 0.431 189 R N -0.369 120.139 120.500 0.013 0.000 2.103 189 R HA -0.204 4.136 4.340 0.000 0.000 0.242 189 R C 2.016 178.324 176.300 0.013 0.000 1.142 189 R CA 1.945 58.053 56.100 0.014 0.000 0.960 189 R CB -0.132 30.178 30.300 0.017 0.000 0.858 189 R HN 0.392 nan 8.270 nan 0.000 0.439 190 K N 0.199 120.607 120.400 0.013 0.000 2.444 190 K HA 0.018 4.338 4.320 0.000 0.000 0.193 190 K C -0.140 176.467 176.600 0.010 0.000 1.024 190 K CA 0.195 56.489 56.287 0.012 0.000 1.077 190 K CB 0.400 32.907 32.500 0.013 0.000 0.833 190 K HN 0.065 nan 8.250 nan 0.000 0.517 191 K N 1.054 121.460 120.400 0.010 0.000 3.244 191 K HA -0.156 4.164 4.320 0.000 0.000 0.270 191 K C -0.714 175.891 176.600 0.009 0.000 1.016 191 K CA 0.404 56.696 56.287 0.009 0.000 0.754 191 K CB -0.870 31.634 32.500 0.007 0.000 1.326 191 K HN 0.092 nan 8.250 nan 0.000 0.465 192 I N 0.069 120.645 120.570 0.010 0.000 3.067 192 I HA 0.407 4.577 4.170 0.000 0.000 0.312 192 I C 0.471 176.595 176.117 0.011 0.000 1.073 192 I CA -0.859 60.447 61.300 0.010 0.000 1.016 192 I CB 1.787 39.794 38.000 0.012 0.000 1.227 192 I HN -0.058 nan 8.210 nan 0.000 0.456 193 K N 2.847 123.253 120.400 0.011 0.000 2.098 193 K HA 0.550 4.870 4.320 0.000 0.000 0.258 193 K C -0.352 176.257 176.600 0.014 0.000 0.973 193 K CA -0.572 55.722 56.287 0.012 0.000 0.898 193 K CB 1.896 34.402 32.500 0.011 0.000 1.057 193 K HN 0.578 nan 8.250 nan 0.000 0.447 194 I N -0.934 119.645 120.570 0.015 0.000 2.677 194 I HA 0.394 4.564 4.170 0.000 0.000 0.305 194 I C -2.172 173.958 176.117 0.021 0.000 0.988 194 I CA -2.433 58.879 61.300 0.020 0.000 1.260 194 I CB 0.721 38.733 38.000 0.021 0.000 1.410 194 I HN 0.212 nan 8.210 nan 0.000 0.523 195 P HA -0.031 nan 4.420 nan 0.000 0.269 195 P C -0.757 176.560 177.300 0.028 0.000 1.211 195 P CA 0.106 63.224 63.100 0.030 0.000 0.781 195 P CB 0.311 32.034 31.700 0.038 0.000 0.877 196 E N 0.928 121.145 120.200 0.028 0.000 2.384 196 E HA 0.191 4.541 4.350 0.000 0.000 0.266 196 E C 1.197 177.814 176.600 0.028 0.000 1.012 196 E CA 0.904 57.319 56.400 0.024 0.000 0.901 196 E CB -0.049 29.666 29.700 0.025 0.000 0.967 196 E HN 0.800 nan 8.360 nan 0.000 0.435 197 G N 2.482 111.293 108.800 0.019 0.000 2.198 197 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 197 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 197 G C 0.606 175.523 174.900 0.028 0.000 1.042 197 G CA 0.136 45.247 45.100 0.019 0.000 0.791 197 G HN 0.585 nan 8.290 nan 0.000 0.502 198 C N -0.528 118.788 119.300 0.026 0.000 3.403 198 C HA 0.796 5.256 4.460 0.000 0.000 0.317 198 C C 1.359 176.362 174.990 0.023 0.000 1.346 198 C CA 0.815 59.856 59.018 0.037 0.000 1.743 198 C CB -0.427 27.340 27.740 0.045 0.000 2.308 198 C HN 1.467 nan 8.230 nan 0.000 0.675 199 A N 0.268 123.091 122.820 0.005 0.000 2.610 199 A HA 0.749 5.069 4.320 0.000 0.000 0.291 199 A C -1.259 176.312 177.584 -0.022 0.000 1.086 199 A CA -0.228 51.806 52.037 -0.005 0.000 0.677 199 A CB 0.906 19.908 19.000 0.003 0.000 1.278 199 A HN 0.653 nan 8.150 nan 0.000 0.414 200 V N -0.302 119.595 119.914 -0.029 0.000 2.789 200 V HA 0.767 4.887 4.120 0.000 0.000 0.311 200 V C -0.342 175.734 176.094 -0.030 0.000 1.073 200 V CA -0.618 61.659 62.300 -0.039 0.000 0.921 200 V CB 1.609 33.395 31.823 -0.062 0.000 1.009 200 V HN 1.094 nan 8.190 nan 0.000 0.426 201 D N 2.732 123.115 120.400 -0.028 0.000 2.376 201 D HA 0.175 4.815 4.640 0.000 0.000 0.268 201 D C 0.991 177.277 176.300 -0.024 0.000 1.252 201 D CA -0.204 53.783 54.000 -0.022 0.000 1.041 201 D CB 0.578 41.367 40.800 -0.018 0.000 1.109 201 D HN 0.567 nan 8.370 nan 0.000 0.552 202 K N -0.851 119.537 120.400 -0.020 0.000 2.089 202 K HA -0.173 4.147 4.320 0.000 0.000 0.210 202 K C 1.140 177.725 176.600 -0.025 0.000 1.048 202 K CA 2.055 58.331 56.287 -0.020 0.000 0.926 202 K CB -0.139 32.352 32.500 -0.016 0.000 0.714 202 K HN 0.416 nan 8.250 nan 0.000 0.448 203 D N -1.785 118.599 120.400 -0.026 0.000 2.354 203 D HA 0.056 4.696 4.640 0.000 0.000 0.209 203 D C 1.032 177.308 176.300 -0.040 0.000 1.015 203 D CA 0.907 54.889 54.000 -0.030 0.000 0.867 203 D CB 0.865 41.649 40.800 -0.026 0.000 0.933 203 D HN 0.417 nan 8.370 nan 0.000 0.520 204 G N 1.204 109.976 108.800 -0.047 0.000 2.163 204 G HA2 -0.264 3.696 3.960 0.000 0.000 0.213 204 G HA3 -0.264 3.696 3.960 0.000 0.000 0.213 204 G C 0.294 175.153 174.900 -0.069 0.000 0.991 204 G CA -0.105 44.956 45.100 -0.065 0.000 0.653 204 G HN 0.357 nan 8.290 nan 0.000 0.518 205 K N 1.267 121.636 120.400 -0.051 0.000 2.234 205 K HA 0.539 4.859 4.320 0.000 0.000 0.282 205 K C -2.237 174.337 176.600 -0.044 0.000 1.039 205 K CA -2.114 54.145 56.287 -0.047 0.000 0.928 205 K CB 1.029 33.509 32.500 -0.034 0.000 1.039 205 K HN -0.041 nan 8.250 nan 0.000 0.470 206 P HA -0.096 nan 4.420 nan 0.000 0.263 206 P C -0.911 176.375 177.300 -0.023 0.000 1.175 206 P CA 0.266 63.344 63.100 -0.037 0.000 0.761 206 P CB 0.806 32.486 31.700 -0.033 0.000 0.794 207 T N 1.295 115.839 114.554 -0.018 0.000 2.916 207 T HA 0.517 4.867 4.350 0.000 0.000 0.292 207 T C 0.424 175.122 174.700 -0.003 0.000 1.064 207 T CA -0.302 61.792 62.100 -0.010 0.000 1.011 207 T CB 1.040 69.902 68.868 -0.010 0.000 1.152 207 T HN 0.212 nan 8.240 nan 0.000 0.510 208 T N 1.741 116.295 114.554 0.000 0.000 3.087 208 T HA 0.236 4.586 4.350 0.000 0.000 0.283 208 T C -0.299 174.405 174.700 0.006 0.000 0.956 208 T CA -0.260 61.843 62.100 0.005 0.000 0.894 208 T CB 0.040 68.913 68.868 0.007 0.000 1.160 208 T HN 0.674 nan 8.240 nan 0.000 0.532 209 D N 2.395 122.797 120.400 0.003 0.000 2.325 209 D HA 0.216 4.856 4.640 0.000 0.000 0.251 209 D C -1.633 174.670 176.300 0.004 0.000 1.196 209 D CA -2.113 51.889 54.000 0.003 0.000 0.866 209 D CB 1.594 42.395 40.800 0.001 0.000 1.101 209 D HN -0.050 nan 8.370 nan 0.000 0.476 210 P HA -0.139 nan 4.420 nan 0.000 0.218 210 P C 0.785 178.088 177.300 0.005 0.000 1.148 210 P CA 0.932 64.036 63.100 0.007 0.000 0.822 210 P CB 0.165 31.871 31.700 0.009 0.000 0.784 211 A N 0.533 123.355 122.820 0.003 0.000 1.841 211 A HA -0.200 4.120 4.320 0.000 0.000 0.214 211 A C 2.096 179.680 177.584 -0.001 0.000 1.195 211 A CA 1.759 53.797 52.037 0.002 0.000 0.611 211 A CB -1.142 17.859 19.000 0.001 0.000 0.835 211 A HN 0.111 nan 8.150 nan 0.000 0.443 212 K N -0.147 120.252 120.400 -0.002 0.000 2.209 212 K HA -0.034 4.286 4.320 0.000 0.000 0.204 212 K C 2.124 178.721 176.600 -0.006 0.000 1.048 212 K CA 0.957 57.241 56.287 -0.005 0.000 0.940 212 K CB -0.271 32.226 32.500 -0.006 0.000 0.729 212 K HN 0.464 nan 8.250 nan 0.000 0.451 213 A N 1.142 123.960 122.820 -0.003 0.000 1.897 213 A HA -0.091 4.229 4.320 0.000 0.000 0.215 213 A C 1.949 179.532 177.584 -0.001 0.000 1.181 213 A CA 0.835 52.870 52.037 -0.002 0.000 0.620 213 A CB -0.297 18.705 19.000 0.003 0.000 0.821 213 A HN 0.073 nan 8.150 nan 0.000 0.443 214 L N 0.338 121.561 121.223 0.001 0.000 2.127 214 L HA -0.179 4.161 4.340 0.000 0.000 0.211 214 L C 2.263 179.131 176.870 -0.003 0.000 1.089 214 L CA 1.922 56.762 54.840 0.000 0.000 0.757 214 L CB -1.432 40.628 42.059 0.001 0.000 0.899 214 L HN 0.535 nan 8.230 nan 0.000 0.434 215 E N -1.083 119.114 120.200 -0.004 0.000 2.021 215 E HA -0.049 4.301 4.350 0.000 0.000 0.189 215 E C 1.741 178.336 176.600 -0.009 0.000 0.980 215 E CA 0.701 57.097 56.400 -0.007 0.000 0.803 215 E CB -0.335 29.360 29.700 -0.007 0.000 0.766 215 E HN 0.488 nan 8.360 nan 0.000 0.449 216 G N 0.627 109.421 108.800 -0.011 0.000 2.572 216 G HA2 -0.006 3.955 3.960 0.000 0.000 0.144 216 G HA3 -0.006 3.955 3.960 0.000 0.000 0.144 216 G C 0.364 175.256 174.900 -0.013 0.000 1.747 216 G CA 0.794 45.885 45.100 -0.015 0.000 1.007 216 G HN 0.524 nan 8.290 nan 0.000 0.452 217 C N -3.044 116.247 119.300 -0.015 0.000 3.314 217 C HA 0.735 5.195 4.460 0.000 0.000 0.344 217 C C -0.245 174.742 174.990 -0.005 0.000 1.461 217 C CA -1.511 57.502 59.018 -0.009 0.000 1.249 217 C CB 0.480 28.214 27.740 -0.009 0.000 1.632 217 C HN 0.615 nan 8.230 nan 0.000 0.452 218 I N 1.492 122.067 120.570 0.008 0.000 2.577 218 I HA 0.457 4.627 4.170 0.000 0.000 0.300 218 I C -0.253 175.878 176.117 0.023 0.000 0.990 218 I CA -0.452 60.860 61.300 0.021 0.000 1.283 218 I CB 1.068 39.090 38.000 0.036 0.000 1.411 218 I HN 0.476 nan 8.210 nan 0.000 0.515 219 L N 5.858 127.099 121.223 0.032 0.000 2.334 219 L HA 0.461 4.801 4.340 0.000 0.000 0.275 219 L C -2.342 174.586 176.870 0.097 0.000 1.036 219 L CA -1.869 52.992 54.840 0.036 0.000 0.807 219 L CB 1.177 43.241 42.059 0.008 0.000 1.231 219 L HN 0.233 nan 8.230 nan 0.000 0.438 220 P HA 0.031 nan 4.420 nan 0.000 0.272 220 P C 0.358 177.765 177.300 0.178 0.000 1.230 220 P CA -0.341 62.878 63.100 0.199 0.000 0.788 220 P CB 0.399 32.240 31.700 0.235 0.000 0.949 221 F N 0.187 120.196 119.950 0.098 0.000 2.171 221 F HA 0.121 4.648 4.527 0.000 0.000 0.300 221 F C 1.075 176.931 175.800 0.092 0.000 1.090 221 F CA 1.129 59.179 58.000 0.083 0.000 1.293 221 F CB -0.776 38.263 39.000 0.066 0.000 1.013 221 F HN 0.265 nan 8.300 nan 0.000 0.486 222 G N 0.214 108.523 108.800 -0.818 0.000 4.713 222 G HA2 0.493 4.453 3.960 0.000 0.000 0.318 222 G HA3 0.493 4.453 3.960 0.000 0.000 0.318 222 G C 0.444 175.169 174.900 -0.292 0.000 1.435 222 G CA -0.099 44.631 45.100 -0.616 0.000 0.965 222 G HN 0.813 nan 8.290 nan 0.000 0.542 223 G N 2.188 110.951 108.800 -0.061 0.000 2.581 223 G HA2 -0.260 3.700 3.960 0.000 0.000 0.291 223 G HA3 -0.260 3.700 3.960 0.000 0.000 0.291 223 G C -0.850 174.018 174.900 -0.052 0.000 1.277 223 G CA 0.275 45.413 45.100 0.062 0.000 0.959 223 G HN 0.360 nan 8.290 nan 0.000 0.554 224 P HA 0.043 nan 4.420 nan 0.000 0.219 224 P C 1.789 179.011 177.300 -0.130 0.000 1.150 224 P CA 1.871 64.693 63.100 -0.464 0.000 0.814 224 P CB -0.060 31.222 31.700 -0.696 0.000 0.787 225 K N -0.450 119.844 120.400 -0.178 0.000 2.026 225 K HA -0.069 4.251 4.320 0.000 0.000 0.208 225 K C 2.401 178.898 176.600 -0.171 0.000 1.048 225 K CA 1.674 57.870 56.287 -0.152 0.000 0.929 225 K CB -1.179 31.236 32.500 -0.141 0.000 0.713 225 K HN 0.129 nan 8.250 nan 0.000 0.439 226 G N 0.846 109.441 108.800 -0.343 0.000 2.440 226 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 226 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 226 G C 1.419 176.301 174.900 -0.030 0.000 1.154 226 G CA 1.113 45.914 45.100 -0.497 0.000 0.767 226 G HN 0.338 nan 8.290 nan 0.000 0.552 227 Y N 2.129 122.388 120.300 -0.069 0.000 2.081 227 Y HA -0.123 4.427 4.550 0.000 0.000 0.280 227 Y C 2.712 178.624 175.900 0.020 0.000 1.163 227 Y CA 1.637 59.755 58.100 0.030 0.000 1.135 227 Y CB -0.863 37.653 38.460 0.093 0.000 0.970 227 Y HN 0.106 nan 8.280 nan 0.000 0.498 228 G N 0.716 109.303 108.800 -0.355 0.000 2.513 228 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 228 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 228 G C 1.784 176.560 174.900 -0.207 0.000 1.160 228 G CA 1.511 46.382 45.100 -0.382 0.000 0.767 228 G HN 0.496 nan 8.290 nan 0.000 0.571 229 L N 0.512 121.694 121.223 -0.068 0.000 2.056 229 L HA 0.018 4.358 4.340 0.000 0.000 0.207 229 L C 3.443 180.329 176.870 0.028 0.000 1.078 229 L CA 0.890 55.742 54.840 0.020 0.000 0.749 229 L CB -0.434 41.709 42.059 0.141 0.000 0.901 229 L HN 0.307 nan 8.230 nan 0.000 0.433 230 A N 0.094 122.951 122.820 0.063 0.000 1.892 230 A HA -0.251 4.069 4.320 0.000 0.000 0.218 230 A C 2.314 179.903 177.584 0.007 0.000 1.188 230 A CA 1.736 53.817 52.037 0.074 0.000 0.631 230 A CB -0.875 18.214 19.000 0.148 0.000 0.822 230 A HN 0.376 nan 8.150 nan 0.000 0.447 231 L N -0.913 120.262 121.223 -0.081 0.000 2.012 231 L HA -0.240 4.100 4.340 0.000 0.000 0.210 231 L C 3.014 179.842 176.870 -0.070 0.000 1.073 231 L CA 1.530 56.309 54.840 -0.101 0.000 0.748 231 L CB -0.475 41.426 42.059 -0.264 0.000 0.891 231 L HN 0.468 nan 8.230 nan 0.000 0.431 232 A N 0.132 122.905 122.820 -0.079 0.000 1.877 232 A HA -0.233 4.087 4.320 0.000 0.000 0.216 232 A C 2.067 179.631 177.584 -0.032 0.000 1.186 232 A CA 1.830 53.835 52.037 -0.053 0.000 0.620 232 A CB -0.789 18.181 19.000 -0.049 0.000 0.822 232 A HN 0.455 nan 8.150 nan 0.000 0.443 233 I N -0.028 120.530 120.570 -0.021 0.000 2.194 233 I HA -0.223 3.947 4.170 0.000 0.000 0.246 233 I C 1.611 177.713 176.117 -0.024 0.000 1.093 233 I CA 1.170 62.458 61.300 -0.019 0.000 1.355 233 I CB -0.499 37.498 38.000 -0.005 0.000 1.046 233 I HN 0.508 nan 8.210 nan 0.000 0.413 237 S N 1.100 116.769 115.700 -0.053 0.000 2.462 237 S HA -0.080 4.390 4.470 0.000 0.000 0.243 237 S C 1.492 176.053 174.600 -0.064 0.000 1.003 237 S CA 1.612 59.767 58.200 -0.076 0.000 0.970 237 S CB -0.059 63.090 63.200 -0.085 0.000 0.762 237 S HN 0.510 nan 8.310 nan 0.000 0.510 238 A N 0.694 123.487 122.820 -0.044 0.000 2.470 238 A HA 0.386 4.706 4.320 0.000 0.000 0.251 238 A C 1.460 179.031 177.584 -0.022 0.000 1.245 238 A CA -0.393 51.623 52.037 -0.034 0.000 0.932 238 A CB -0.448 18.535 19.000 -0.030 0.000 1.037 238 A HN 0.595 nan 8.150 nan 0.000 0.522 239 I N -3.464 117.094 120.570 -0.020 0.000 3.334 239 I HA 0.111 4.281 4.170 0.000 0.000 0.282 239 I C 1.396 177.510 176.117 -0.005 0.000 1.313 239 I CA 1.056 62.349 61.300 -0.012 0.000 1.396 239 I CB -0.125 37.868 38.000 -0.011 0.000 1.054 239 I HN 0.104 nan 8.210 nan 0.000 0.495 240 G N 0.964 109.761 108.800 -0.003 0.000 2.985 240 G HA2 0.345 4.305 3.960 0.000 0.000 0.209 240 G HA3 0.345 4.305 3.960 0.000 0.000 0.209 240 G C 1.130 176.030 174.900 0.001 0.000 1.165 240 G CA 0.268 45.371 45.100 0.005 0.000 0.776 240 G HN 0.785 nan 8.290 nan 0.000 0.541 241 G N -1.213 107.584 108.800 -0.005 0.000 2.167 241 G HA2 0.203 4.163 3.960 0.000 0.000 0.194 241 G HA3 0.203 4.163 3.960 0.000 0.000 0.194 241 G C 0.428 175.323 174.900 -0.009 0.000 1.027 241 G CA 0.119 45.216 45.100 -0.005 0.000 0.717 241 G HN 1.092 nan 8.290 nan 0.000 0.501 242 A N -0.688 122.124 122.820 -0.014 0.000 2.301 242 A HA 0.830 5.150 4.320 0.000 0.000 0.287 242 A C 0.568 178.141 177.584 -0.019 0.000 1.274 242 A CA -0.304 51.721 52.037 -0.020 0.000 0.865 242 A CB 0.579 19.561 19.000 -0.030 0.000 1.324 242 A HN 0.264 nan 8.150 nan 0.000 0.508 243 E N -0.967 119.220 120.200 -0.022 0.000 2.280 243 E HA 0.489 4.839 4.350 0.000 0.000 0.264 243 E C -0.180 176.409 176.600 -0.019 0.000 1.064 243 E CA -0.257 56.132 56.400 -0.018 0.000 0.900 243 E CB 1.490 31.179 29.700 -0.018 0.000 1.123 243 E HN 0.680 nan 8.360 nan 0.000 0.418 244 V N -2.989 116.918 119.914 -0.013 0.000 3.155 244 V HA 0.863 4.983 4.120 0.000 0.000 0.313 244 V C 0.820 176.911 176.094 -0.004 0.000 1.162 244 V CA -0.082 62.212 62.300 -0.010 0.000 1.048 244 V CB 0.822 32.642 31.823 -0.007 0.000 1.092 244 V HN 0.845 nan 8.190 nan 0.000 0.447 245 G N 1.754 110.556 108.800 0.003 0.000 2.661 245 G HA2 -0.376 3.584 3.960 0.000 0.000 0.327 245 G HA3 -0.376 3.584 3.960 0.000 0.000 0.327 245 G C 1.093 175.995 174.900 0.003 0.000 1.320 245 G CA 1.958 47.064 45.100 0.010 0.000 0.997 245 G HN 2.462 nan 8.290 nan 0.000 0.543 246 T N -1.045 113.511 114.554 0.003 0.000 3.160 246 T HA 0.244 4.594 4.350 0.000 0.000 0.257 246 T C 1.713 176.409 174.700 -0.006 0.000 1.147 246 T CA 1.575 63.674 62.100 -0.001 0.000 1.064 246 T CB 0.053 68.921 68.868 -0.000 0.000 0.949 246 T HN 0.481 nan 8.240 nan 0.000 0.526 247 K N 1.036 121.432 120.400 -0.007 0.000 2.361 247 K HA 0.203 4.523 4.320 0.000 0.000 0.196 247 K C 0.470 177.061 176.600 -0.015 0.000 1.039 247 K CA 0.085 56.365 56.287 -0.010 0.000 1.001 247 K CB 0.080 32.575 32.500 -0.009 0.000 0.795 247 K HN 0.339 nan 8.250 nan 0.000 0.495 248 V N 3.784 123.688 119.914 -0.017 0.000 2.479 248 V HA 0.012 4.132 4.120 0.000 0.000 0.281 248 V C 0.459 176.538 176.094 -0.025 0.000 1.031 248 V CA 0.396 62.682 62.300 -0.024 0.000 1.038 248 V CB 0.229 32.037 31.823 -0.026 0.000 0.981 248 V HN 0.136 nan 8.190 nan 0.000 0.478 249 K N 2.832 123.213 120.400 -0.030 0.000 2.466 249 K HA 0.659 4.979 4.320 0.000 0.000 0.260 249 K C 0.721 177.297 176.600 -0.041 0.000 1.011 249 K CA -0.416 55.851 56.287 -0.032 0.000 0.871 249 K CB 2.078 34.561 32.500 -0.029 0.000 1.404 249 K HN 0.783 nan 8.250 nan 0.000 0.450 250 G N 0.596 109.368 108.800 -0.047 0.000 2.147 250 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 250 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 250 G C 0.722 175.581 174.900 -0.068 0.000 1.005 250 G CA 1.074 46.139 45.100 -0.058 0.000 0.713 250 G HN 0.680 nan 8.290 nan 0.000 0.515 251 T N -3.689 110.826 114.554 -0.065 0.000 2.937 251 T HA 0.506 4.856 4.350 0.000 0.000 0.260 251 T C 2.314 176.929 174.700 -0.141 0.000 1.051 251 T CA 1.755 63.811 62.100 -0.073 0.000 1.141 251 T CB 0.073 68.913 68.868 -0.047 0.000 0.879 251 T HN 1.287 nan 8.240 nan 0.000 0.459 252 A N 1.274 124.024 122.820 -0.116 0.000 2.026 252 A HA 0.361 4.681 4.320 0.000 0.000 0.201 252 A C 1.179 178.711 177.584 -0.087 0.000 1.318 252 A CA -0.187 51.777 52.037 -0.123 0.000 0.857 252 A CB -0.177 18.763 19.000 -0.099 0.000 0.939 252 A HN 0.405 nan 8.150 nan 0.000 0.476 253 N N 1.574 120.231 118.700 -0.070 0.000 2.402 253 N HA 0.206 4.946 4.740 0.000 0.000 0.252 253 N C -1.978 173.493 175.510 -0.066 0.000 1.118 253 N CA -2.102 50.914 53.050 -0.057 0.000 0.945 253 N CB 1.324 39.784 38.487 -0.045 0.000 1.147 253 N HN 0.095 nan 8.380 nan 0.000 0.495 254 P HA -0.043 nan 4.420 nan 0.000 0.233 254 P C 0.405 177.665 177.300 -0.067 0.000 1.167 254 P CA 0.695 63.745 63.100 -0.084 0.000 0.770 254 P CB 0.545 32.195 31.700 -0.084 0.000 0.837 255 E N 0.820 120.990 120.200 -0.051 0.000 2.204 255 E HA -0.106 4.245 4.350 0.000 0.000 0.195 255 E C 0.968 177.545 176.600 -0.038 0.000 0.990 255 E CA 0.889 57.265 56.400 -0.039 0.000 0.821 255 E CB -0.069 29.613 29.700 -0.031 0.000 0.750 255 E HN 0.652 nan 8.360 nan 0.000 0.477 256 E N 0.280 120.454 120.200 -0.043 0.000 2.281 256 E HA 0.556 4.906 4.350 0.000 0.000 0.262 256 E C -0.454 176.120 176.600 -0.044 0.000 0.933 256 E CA -1.163 55.214 56.400 -0.038 0.000 0.809 256 E CB 1.338 31.018 29.700 -0.034 0.000 1.242 256 E HN -0.307 nan 8.360 nan 0.000 0.418 257 R N 0.150 120.628 120.500 -0.037 0.000 2.590 257 R HA 0.111 4.452 4.340 0.000 0.000 0.274 257 R C -0.689 175.586 176.300 -0.040 0.000 1.061 257 R CA -0.093 55.984 56.100 -0.037 0.000 1.081 257 R CB 0.563 30.847 30.300 -0.027 0.000 0.984 257 R HN 0.622 nan 8.270 nan 0.000 0.448 258 C N 3.426 122.699 119.300 -0.046 0.000 2.482 258 C HA 0.283 4.743 4.460 0.000 0.000 0.378 258 C C 1.411 176.377 174.990 -0.039 0.000 1.284 258 C CA 0.151 59.141 59.018 -0.047 0.000 1.826 258 C CB -0.651 27.057 27.740 -0.053 0.000 2.473 258 C HN 0.932 nan 8.230 nan 0.000 0.562 259 T N 1.252 115.782 114.554 -0.039 0.000 3.132 259 T HA 0.187 4.537 4.350 0.000 0.000 0.274 259 T C 0.288 174.963 174.700 -0.041 0.000 1.011 259 T CA -0.434 61.646 62.100 -0.034 0.000 0.899 259 T CB -0.203 68.648 68.868 -0.027 0.000 1.089 259 T HN 0.816 nan 8.240 nan 0.000 0.543 260 K N 1.149 121.515 120.400 -0.056 0.000 2.156 260 K HA 0.602 4.922 4.320 0.000 0.000 0.242 260 K C 0.479 177.032 176.600 -0.078 0.000 1.033 260 K CA -0.353 55.889 56.287 -0.076 0.000 0.878 260 K CB -0.081 32.353 32.500 -0.109 0.000 1.057 260 K HN 0.180 nan 8.250 nan 0.000 0.505 261 G N 0.008 108.751 108.800 -0.096 0.000 2.574 261 G HA2 0.530 4.490 3.960 0.000 0.000 0.299 261 G HA3 0.530 4.490 3.960 0.000 0.000 0.299 261 G C -1.710 173.107 174.900 -0.139 0.000 1.298 261 G CA -0.834 44.214 45.100 -0.087 0.000 0.952 261 G HN 0.797 nan 8.290 nan 0.000 0.477 262 D N -0.049 120.275 120.400 -0.127 0.000 2.732 262 D HA 0.450 5.090 4.640 0.000 0.000 0.229 262 D C -1.102 175.043 176.300 -0.258 0.000 1.152 262 D CA -0.536 53.324 54.000 -0.234 0.000 0.854 262 D CB 2.512 43.149 40.800 -0.273 0.000 1.590 262 D HN 0.327 nan 8.370 nan 0.000 0.468 263 L N 1.136 122.124 121.223 -0.392 0.000 2.356 263 L HA 0.460 4.800 4.340 0.000 0.000 0.277 263 L C -1.346 175.221 176.870 -0.506 0.000 0.996 263 L CA -0.859 53.811 54.840 -0.282 0.000 0.822 263 L CB 1.129 43.106 42.059 -0.138 0.000 1.256 263 L HN 0.321 nan 8.230 nan 0.000 0.413 264 F N 4.920 124.880 119.950 0.017 0.000 2.411 264 F HA 0.508 5.035 4.527 0.000 0.000 0.352 264 F C 0.122 175.931 175.800 0.015 0.000 1.123 264 F CA -0.484 57.526 58.000 0.017 0.000 1.044 264 F CB 1.308 40.311 39.000 0.005 0.000 1.135 264 F HN 0.175 nan 8.300 nan 0.000 0.461 265 I N 2.962 123.620 120.570 0.147 0.000 2.441 265 I HA 0.702 4.872 4.170 0.000 0.000 0.295 265 I C -0.402 175.770 176.117 0.092 0.000 0.994 265 I CA -0.693 60.663 61.300 0.093 0.000 1.144 265 I CB 1.867 39.895 38.000 0.048 0.000 1.314 265 I HN 0.697 nan 8.210 nan 0.000 0.445 266 A N 7.478 130.336 122.820 0.062 0.000 2.343 266 A HA 0.847 5.167 4.320 0.000 0.000 0.308 266 A C -0.793 176.798 177.584 0.012 0.000 1.092 266 A CA -0.428 51.635 52.037 0.042 0.000 0.751 266 A CB 0.706 19.729 19.000 0.039 0.000 1.203 266 A HN 0.640 nan 8.150 nan 0.000 0.452 267 I N 2.114 122.681 120.570 -0.005 0.000 2.441 267 I HA 0.303 4.473 4.170 0.000 0.000 0.295 267 I C -0.287 175.819 176.117 -0.018 0.000 0.994 267 I CA -0.745 60.547 61.300 -0.014 0.000 1.144 267 I CB 2.055 39.994 38.000 -0.101 0.000 1.314 267 I HN 0.653 nan 8.210 nan 0.000 0.445 268 N N 7.800 126.550 118.700 0.084 0.000 2.501 268 N HA 0.359 5.099 4.740 0.000 0.000 0.245 268 N C -2.096 173.540 175.510 0.210 0.000 0.974 268 N CA -2.429 50.683 53.050 0.104 0.000 0.941 268 N CB 1.696 40.260 38.487 0.129 0.000 1.122 268 N HN 0.160 nan 8.380 nan 0.000 0.507 269 P HA -0.143 nan 4.420 nan 0.000 0.218 269 P C 0.756 178.138 177.300 0.136 0.000 1.146 269 P CA 0.920 63.959 63.100 -0.102 0.000 0.813 269 P CB 0.434 31.858 31.700 -0.460 0.000 0.778 270 E N -1.293 118.993 120.200 0.143 0.000 2.338 270 E HA -0.123 4.228 4.350 0.000 0.000 0.197 270 E C 1.063 177.632 176.600 -0.052 0.000 1.007 270 E CA 0.985 57.419 56.400 0.056 0.000 0.849 270 E CB -0.907 28.805 29.700 0.020 0.000 0.774 270 E HN 0.225 nan 8.360 nan 0.000 0.506 271 F N -1.183 118.730 119.950 -0.063 0.000 2.749 271 F HA 0.265 4.792 4.527 0.000 0.000 0.300 271 F C 0.235 175.730 175.800 -0.508 0.000 1.103 271 F CA -0.010 57.820 58.000 -0.283 0.000 1.342 271 F CB 0.206 38.970 39.000 -0.394 0.000 1.098 271 F HN -0.129 nan 8.300 nan 0.000 0.586 275 K N -0.324 120.135 120.400 0.099 0.000 1.973 275 K HA -0.066 4.254 4.320 0.000 0.000 0.210 275 K C 2.117 178.816 176.600 0.165 0.000 1.045 275 K CA 1.692 58.059 56.287 0.134 0.000 0.937 275 K CB -0.056 32.498 32.500 0.089 0.000 0.721 275 K HN 0.500 nan 8.250 nan 0.000 0.438 276 E N 0.777 121.040 120.200 0.106 0.000 2.110 276 E HA -0.207 4.143 4.350 0.000 0.000 0.193 276 E C 1.959 178.615 176.600 0.093 0.000 0.988 276 E CA 1.388 57.841 56.400 0.088 0.000 0.804 276 E CB -0.108 29.626 29.700 0.055 0.000 0.745 276 E HN 0.394 nan 8.360 nan 0.000 0.458 277 E N 0.489 120.751 120.200 0.104 0.000 2.047 277 E HA -0.111 4.239 4.350 0.000 0.000 0.191 277 E C 1.731 178.400 176.600 0.115 0.000 0.987 277 E CA 0.589 57.044 56.400 0.092 0.000 0.799 277 E CB -0.422 29.331 29.700 0.088 0.000 0.752 277 E HN 0.171 nan 8.360 nan 0.000 0.449 278 F N 2.108 122.069 119.950 0.018 0.000 2.065 278 F HA -0.272 4.255 4.527 0.000 0.000 0.298 278 F C 1.672 177.483 175.800 0.018 0.000 1.112 278 F CA 1.782 59.783 58.000 0.002 0.000 1.212 278 F CB -0.091 38.912 39.000 0.005 0.000 0.975 278 F HN -0.135 nan 8.300 nan 0.000 0.476 279 K N -0.163 120.262 120.400 0.041 0.000 2.103 279 K HA -0.185 4.135 4.320 0.000 0.000 0.207 279 K C 2.209 178.766 176.600 -0.072 0.000 1.048 279 K CA 1.683 57.949 56.287 -0.035 0.000 0.930 279 K CB -0.333 32.222 32.500 0.092 0.000 0.716 279 K HN 0.313 nan 8.250 nan 0.000 0.444 280 R N 1.080 121.560 120.500 -0.033 0.000 2.092 280 R HA -0.099 4.241 4.340 0.000 0.000 0.231 280 R C 2.321 178.582 176.300 -0.064 0.000 1.119 280 R CA 1.237 57.323 56.100 -0.023 0.000 0.970 280 R CB -0.122 30.178 30.300 0.000 0.000 0.864 280 R HN 0.126 nan 8.270 nan 0.000 0.440 281 K N 0.659 120.987 120.400 -0.119 0.000 2.057 281 K HA -0.077 4.244 4.320 0.000 0.000 0.206 281 K C 1.956 178.431 176.600 -0.209 0.000 1.050 281 K CA 0.867 57.066 56.287 -0.147 0.000 0.935 281 K CB 0.072 32.487 32.500 -0.142 0.000 0.715 281 K HN -0.078 nan 8.250 nan 0.000 0.439 282 V N 1.996 121.701 119.914 -0.347 0.000 2.282 282 V HA -0.302 3.818 4.120 0.000 0.000 0.249 282 V C 1.727 177.766 176.094 -0.091 0.000 1.057 282 V CA 2.194 64.333 62.300 -0.268 0.000 1.032 282 V CB -0.502 31.134 31.823 -0.312 0.000 0.645 282 V HN 0.415 nan 8.190 nan 0.000 0.447 283 D N -0.605 119.777 120.400 -0.030 0.000 2.117 283 D HA -0.175 4.465 4.640 0.000 0.000 0.197 283 D C 2.200 178.474 176.300 -0.043 0.000 0.987 283 D CA 1.420 55.463 54.000 0.072 0.000 0.829 283 D CB -0.163 40.729 40.800 0.155 0.000 0.961 283 D HN 0.624 nan 8.370 nan 0.000 0.460 284 E N 0.292 120.460 120.200 -0.054 0.000 2.051 284 E HA -0.188 4.162 4.350 0.000 0.000 0.192 284 E C 2.204 178.741 176.600 -0.106 0.000 0.991 284 E CA 0.621 56.982 56.400 -0.065 0.000 0.799 284 E CB -0.089 29.580 29.700 -0.052 0.000 0.748 284 E HN 0.120 nan 8.360 nan 0.000 0.449 285 L N 1.067 122.220 121.223 -0.116 0.000 1.994 285 L HA -0.167 4.173 4.340 0.000 0.000 0.208 285 L C 2.290 179.065 176.870 -0.159 0.000 1.071 285 L CA 1.664 56.435 54.840 -0.115 0.000 0.745 285 L CB -0.508 41.489 42.059 -0.104 0.000 0.892 285 L HN 0.212 nan 8.230 nan 0.000 0.431 286 L N -0.608 120.479 121.223 -0.226 0.000 2.141 286 L HA -0.179 4.161 4.340 0.000 0.000 0.209 286 L C 2.269 178.750 176.870 -0.648 0.000 1.094 286 L CA 1.526 56.141 54.840 -0.375 0.000 0.763 286 L CB -0.867 40.978 42.059 -0.357 0.000 0.908 286 L HN 0.392 nan 8.230 nan 0.000 0.437 287 D N 0.271 120.260 120.400 -0.686 0.000 2.117 287 D HA -0.249 4.391 4.640 0.000 0.000 0.197 287 D C 2.123 178.303 176.300 -0.200 0.000 0.987 287 D CA 1.238 54.962 54.000 -0.461 0.000 0.829 287 D CB 0.199 40.900 40.800 -0.167 0.000 0.961 287 D HN 0.265 nan 8.370 nan 0.000 0.460 288 E N -0.293 119.817 120.200 -0.150 0.000 2.051 288 E HA -0.178 4.172 4.350 0.000 0.000 0.192 288 E C 2.260 178.816 176.600 -0.074 0.000 0.991 288 E CA 0.984 57.333 56.400 -0.085 0.000 0.799 288 E CB -0.134 29.524 29.700 -0.069 0.000 0.748 288 E HN 0.378 nan 8.360 nan 0.000 0.449 289 I N 0.759 121.275 120.570 -0.090 0.000 2.127 289 I HA -0.284 3.886 4.170 0.000 0.000 0.241 289 I C 2.608 178.699 176.117 -0.043 0.000 1.075 289 I CA 1.018 62.285 61.300 -0.055 0.000 1.334 289 I CB -0.248 37.727 38.000 -0.042 0.000 1.040 289 I HN 0.060 nan 8.210 nan 0.000 0.405 290 K N 0.647 121.000 120.400 -0.079 0.000 2.211 290 K HA -0.145 4.175 4.320 0.000 0.000 0.204 290 K C 1.311 177.915 176.600 0.006 0.000 1.047 290 K CA 1.242 57.517 56.287 -0.020 0.000 0.935 290 K CB -0.307 32.191 32.500 -0.003 0.000 0.728 290 K HN 0.368 nan 8.250 nan 0.000 0.452 291 N N 0.207 118.901 118.700 -0.011 0.000 2.205 291 N HA -0.035 4.705 4.740 0.000 0.000 0.201 291 N C 0.201 175.712 175.510 0.002 0.000 1.128 291 N CA 0.046 53.100 53.050 0.006 0.000 0.867 291 N CB 0.373 38.865 38.487 0.007 0.000 0.996 291 N HN 0.102 nan 8.380 nan 0.000 0.503 292 S N 1.169 116.865 115.700 -0.006 0.000 2.576 292 S HA 0.006 4.476 4.470 0.000 0.000 0.272 292 S C 0.361 174.963 174.600 0.003 0.000 1.352 292 S CA -0.591 57.606 58.200 -0.005 0.000 1.021 292 S CB 0.528 63.722 63.200 -0.010 0.000 0.887 292 S HN 0.282 nan 8.310 nan 0.000 0.542 293 E N 1.728 121.928 120.200 0.000 0.000 2.290 293 E HA 0.347 4.697 4.350 0.000 0.000 0.277 293 E C -2.221 174.381 176.600 0.003 0.000 1.035 293 E CA -1.681 54.721 56.400 0.004 0.000 0.873 293 E CB -0.395 29.304 29.700 -0.001 0.000 1.029 293 E HN 0.539 nan 8.360 nan 0.000 0.419 294 P HA 0.176 nan 4.420 nan 0.000 0.276 294 P C -0.876 176.426 177.300 0.003 0.000 1.244 294 P CA -0.554 62.562 63.100 0.027 0.000 0.801 294 P CB 1.060 32.799 31.700 0.064 0.000 1.006 295 A N 1.444 124.244 122.820 -0.034 0.000 2.302 295 A HA 0.297 4.617 4.320 0.000 0.000 0.285 295 A C 1.375 178.960 177.584 0.002 0.000 1.105 295 A CA 0.106 52.085 52.037 -0.097 0.000 0.816 295 A CB -0.130 18.681 19.000 -0.315 0.000 1.067 295 A HN 0.690 nan 8.150 nan 0.000 0.489 296 E N 0.886 121.088 120.200 0.003 0.000 2.639 296 E HA -0.288 4.062 4.350 0.000 0.000 0.252 296 E C 0.863 177.542 176.600 0.132 0.000 1.088 296 E CA 2.755 59.192 56.400 0.062 0.000 1.348 296 E CB -1.006 28.725 29.700 0.053 0.000 1.203 296 E HN 1.332 nan 8.360 nan 0.000 0.460 297 G N -1.405 107.559 108.800 0.273 0.000 5.253 297 G HA2 0.424 4.384 3.960 0.000 0.000 0.238 297 G HA3 0.424 4.384 3.960 0.000 0.000 0.238 297 G C -0.722 174.368 174.900 0.316 0.000 0.867 297 G CA -0.565 44.684 45.100 0.248 0.000 0.717 297 G HN 0.070 nan 8.290 nan 0.000 0.405 298 F N 1.410 121.365 119.950 0.010 0.000 2.483 298 F HA 0.604 5.131 4.527 0.000 0.000 0.329 298 F C 0.533 176.339 175.800 0.009 0.000 1.064 298 F CA -1.861 56.145 58.000 0.010 0.000 0.986 298 F CB 1.625 40.633 39.000 0.012 0.000 1.218 298 F HN 0.267 nan 8.300 nan 0.000 0.484 299 E N 1.061 121.360 120.200 0.164 0.000 2.212 299 E HA 0.632 4.982 4.350 0.000 0.000 0.270 299 E C -1.257 175.418 176.600 0.126 0.000 0.956 299 E CA -0.691 55.776 56.400 0.111 0.000 0.825 299 E CB 2.009 31.740 29.700 0.052 0.000 1.167 299 E HN 0.483 nan 8.360 nan 0.000 0.400 300 I N 2.521 123.146 120.570 0.092 0.000 2.342 300 I HA 0.240 4.410 4.170 0.000 0.000 0.291 300 I C -0.364 175.790 176.117 0.061 0.000 1.010 300 I CA -0.686 60.663 61.300 0.080 0.000 1.308 300 I CB 0.611 38.647 38.000 0.059 0.000 1.400 300 I HN 0.356 nan 8.210 nan 0.000 0.488 301 L N 6.422 127.679 121.223 0.057 0.000 2.362 301 L HA 0.530 4.870 4.340 0.000 0.000 0.271 301 L C -0.444 176.445 176.870 0.032 0.000 1.002 301 L CA -1.075 53.787 54.840 0.037 0.000 0.818 301 L CB 2.038 44.109 42.059 0.020 0.000 1.298 301 L HN 0.346 nan 8.230 nan 0.000 0.420 302 I N 2.734 123.321 120.570 0.027 0.000 2.519 302 I HA 0.242 4.412 4.170 0.000 0.000 0.287 302 I C -1.979 174.083 176.117 -0.091 0.000 1.047 302 I CA -2.744 58.564 61.300 0.013 0.000 1.381 302 I CB 0.264 38.298 38.000 0.056 0.000 1.417 302 I HN 0.232 nan 8.210 nan 0.000 0.540 303 P HA 0.124 nan 4.420 nan 0.000 0.263 303 P C 0.846 177.913 177.300 -0.388 0.000 1.175 303 P CA 0.936 63.819 63.100 -0.363 0.000 0.761 303 P CB 0.479 31.760 31.700 -0.698 0.000 0.794 304 G N 2.406 111.059 108.800 -0.244 0.000 2.217 304 G HA2 -0.309 3.651 3.960 0.000 0.000 0.246 304 G HA3 -0.309 3.651 3.960 0.000 0.000 0.246 304 G C 1.141 175.965 174.900 -0.126 0.000 0.990 304 G CA 0.423 45.413 45.100 -0.183 0.000 0.627 304 G HN 0.536 nan 8.290 nan 0.000 0.522 305 E N 0.106 120.244 120.200 -0.104 0.000 2.072 305 E HA 0.101 4.451 4.350 0.000 0.000 0.191 305 E C 2.554 179.110 176.600 -0.073 0.000 0.985 305 E CA 1.140 57.500 56.400 -0.066 0.000 0.801 305 E CB -0.140 29.541 29.700 -0.032 0.000 0.750 305 E HN 0.673 nan 8.360 nan 0.000 0.452 306 I N 0.912 121.434 120.570 -0.080 0.000 2.226 306 I HA -0.241 3.929 4.170 0.000 0.000 0.245 306 I C 2.002 178.036 176.117 -0.137 0.000 1.100 306 I CA 1.088 62.333 61.300 -0.092 0.000 1.374 306 I CB -0.136 37.815 38.000 -0.081 0.000 1.057 306 I HN 0.061 nan 8.210 nan 0.000 0.413 307 E N 0.647 120.744 120.200 -0.170 0.000 2.118 307 E HA -0.264 4.087 4.350 0.000 0.000 0.195 307 E C 1.940 178.438 176.600 -0.170 0.000 0.992 307 E CA 1.124 57.381 56.400 -0.239 0.000 0.804 307 E CB -0.246 29.309 29.700 -0.243 0.000 0.741 307 E HN 0.465 nan 8.360 nan 0.000 0.458 308 E N 0.773 120.901 120.200 -0.121 0.000 2.017 308 E HA -0.219 4.131 4.350 0.000 0.000 0.193 308 E C 1.975 178.525 176.600 -0.084 0.000 0.997 308 E CA 1.170 57.515 56.400 -0.092 0.000 0.804 308 E CB 0.031 29.688 29.700 -0.072 0.000 0.757 308 E HN 0.169 nan 8.360 nan 0.000 0.448 309 R N 0.388 120.841 120.500 -0.078 0.000 2.105 309 R HA -0.128 4.212 4.340 0.000 0.000 0.239 309 R C 2.132 178.386 176.300 -0.076 0.000 1.135 309 R CA 1.370 57.430 56.100 -0.066 0.000 0.967 309 R CB -0.458 29.808 30.300 -0.058 0.000 0.861 309 R HN 0.202 nan 8.270 nan 0.000 0.442 310 N N 1.163 119.800 118.700 -0.106 0.000 2.106 310 N HA -0.105 4.635 4.740 0.000 0.000 0.188 310 N C 0.892 176.337 175.510 -0.108 0.000 1.029 310 N CA 0.858 53.837 53.050 -0.120 0.000 0.848 310 N CB -0.136 38.242 38.487 -0.183 0.000 1.007 310 N HN 0.218 nan 8.380 nan 0.000 0.423 314 R N 0.556 121.058 120.500 0.003 0.000 2.543 314 R HA 0.229 4.569 4.340 0.000 0.000 0.323 314 R C 1.194 177.540 176.300 0.077 0.000 1.002 314 R CA -0.338 55.791 56.100 0.049 0.000 1.106 314 R CB 0.479 30.785 30.300 0.010 0.000 1.280 314 R HN -0.191 nan 8.270 nan 0.000 0.549 315 K N 1.128 121.551 120.400 0.038 0.000 2.077 315 K HA -0.175 4.145 4.320 0.000 0.000 0.213 315 K C 0.710 177.345 176.600 0.058 0.000 1.051 315 K CA 1.602 57.913 56.287 0.039 0.000 0.929 315 K CB -0.145 32.365 32.500 0.017 0.000 0.715 315 K HN 0.120 nan 8.250 nan 0.000 0.451 316 D N -0.098 120.331 120.400 0.050 0.000 2.325 316 D HA 0.185 4.825 4.640 0.000 0.000 0.234 316 D C 0.432 176.757 176.300 0.041 0.000 1.122 316 D CA 0.577 54.599 54.000 0.036 0.000 0.850 316 D CB 0.092 40.903 40.800 0.018 0.000 0.921 316 D HN 0.347 nan 8.370 nan 0.000 0.513 317 G N 0.450 109.311 108.800 0.101 0.000 2.570 317 G HA2 0.080 4.040 3.960 0.000 0.000 0.686 317 G HA3 0.080 4.040 3.960 0.000 0.000 0.686 317 G C -0.709 174.284 174.900 0.156 0.000 1.257 317 G CA -0.684 44.461 45.100 0.076 0.000 0.846 317 G HN 0.160 nan 8.290 nan 0.000 0.627 318 F N -1.966 117.982 119.950 -0.004 0.000 2.664 318 F HA 0.867 5.394 4.527 0.000 0.000 0.317 318 F C -0.202 175.598 175.800 0.001 0.000 1.108 318 F CA -1.478 56.519 58.000 -0.004 0.000 0.957 318 F CB 1.274 40.272 39.000 -0.004 0.000 1.365 318 F HN 0.460 nan 8.300 nan 0.000 0.475 319 E N 2.646 122.926 120.200 0.134 0.000 2.227 319 E HA 0.411 4.762 4.350 0.000 0.000 0.282 319 E C -0.471 176.188 176.600 0.099 0.000 1.015 319 E CA -0.392 56.029 56.400 0.036 0.000 0.823 319 E CB 2.212 31.939 29.700 0.045 0.000 1.081 319 E HN 0.719 nan 8.360 nan 0.000 0.396 320 I N -0.604 119.976 120.570 0.017 0.000 2.648 320 I HA 0.380 4.550 4.170 0.000 0.000 0.304 320 I C 0.189 176.340 176.117 0.056 0.000 1.009 320 I CA -1.105 60.241 61.300 0.077 0.000 1.114 320 I CB 1.606 39.649 38.000 0.072 0.000 1.293 320 I HN 0.239 nan 8.210 nan 0.000 0.449 321 D N 4.290 124.737 120.400 0.077 0.000 2.354 321 D HA 0.141 4.781 4.640 0.000 0.000 0.247 321 D C 0.394 176.745 176.300 0.085 0.000 1.138 321 D CA -0.504 53.534 54.000 0.063 0.000 0.958 321 D CB 1.312 42.149 40.800 0.062 0.000 1.144 321 D HN 0.483 nan 8.370 nan 0.000 0.458 322 K N 0.818 121.261 120.400 0.071 0.000 2.032 322 K HA -0.137 4.183 4.320 0.000 0.000 0.209 322 K C 1.564 178.254 176.600 0.151 0.000 1.048 322 K CA 1.009 57.364 56.287 0.114 0.000 0.927 322 K CB -0.600 31.943 32.500 0.072 0.000 0.712 322 K HN 0.444 nan 8.250 nan 0.000 0.441 323 N N 1.472 120.231 118.700 0.098 0.000 2.037 323 N HA -0.210 4.530 4.740 0.000 0.000 0.196 323 N C 1.747 177.309 175.510 0.087 0.000 1.034 323 N CA 1.054 54.152 53.050 0.080 0.000 0.861 323 N CB -0.573 37.949 38.487 0.058 0.000 1.039 323 N HN 0.080 nan 8.380 nan 0.000 0.427 324 L N -0.131 121.154 121.223 0.103 0.000 2.056 324 L HA -0.103 4.238 4.340 0.000 0.000 0.207 324 L C 2.129 179.069 176.870 0.115 0.000 1.078 324 L CA 1.457 56.358 54.840 0.101 0.000 0.749 324 L CB -1.031 41.096 42.059 0.114 0.000 0.901 324 L HN 0.243 nan 8.230 nan 0.000 0.433 325 Y N 0.438 120.754 120.300 0.027 0.000 2.128 325 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 325 Y C 2.371 178.286 175.900 0.026 0.000 1.154 325 Y CA 2.155 60.268 58.100 0.022 0.000 1.149 325 Y CB -0.423 38.044 38.460 0.012 0.000 0.976 325 Y HN 0.336 nan 8.280 nan 0.000 0.505 326 N N 0.415 119.113 118.700 -0.003 0.000 2.166 326 N HA -0.184 4.556 4.740 0.000 0.000 0.186 326 N C 1.772 177.225 175.510 -0.095 0.000 1.019 326 N CA 1.683 54.680 53.050 -0.088 0.000 0.856 326 N CB -0.462 38.046 38.487 0.035 0.000 0.993 326 N HN 0.602 nan 8.380 nan 0.000 0.426 327 Q N 0.223 120.000 119.800 -0.038 0.000 2.124 327 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 327 Q C 1.990 177.957 176.000 -0.054 0.000 0.977 327 Q CA 0.861 56.645 55.803 -0.030 0.000 0.850 327 Q CB -0.026 28.713 28.738 0.002 0.000 0.901 327 Q HN 0.387 nan 8.270 nan 0.000 0.429 328 L N -0.094 121.081 121.223 -0.080 0.000 2.270 328 L HA -0.074 4.267 4.340 0.000 0.000 0.210 328 L C 2.336 179.116 176.870 -0.150 0.000 1.104 328 L CA 0.599 55.390 54.840 -0.082 0.000 0.804 328 L CB -0.251 41.778 42.059 -0.050 0.000 0.937 328 L HN 0.074 nan 8.230 nan 0.000 0.450 329 K N 0.459 120.683 120.400 -0.294 0.000 1.991 329 K HA -0.222 4.098 4.320 0.000 0.000 0.212 329 K C 2.196 178.722 176.600 -0.123 0.000 1.049 329 K CA 1.479 57.598 56.287 -0.280 0.000 0.932 329 K CB 0.077 32.347 32.500 -0.383 0.000 0.717 329 K HN 0.043 nan 8.250 nan 0.000 0.441 330 E N 0.731 120.873 120.200 -0.096 0.000 2.058 330 E HA -0.183 4.167 4.350 0.000 0.000 0.194 330 E C 2.041 178.625 176.600 -0.026 0.000 0.997 330 E CA 1.277 57.648 56.400 -0.048 0.000 0.801 330 E CB -0.280 29.398 29.700 -0.037 0.000 0.746 330 E HN 0.393 nan 8.360 nan 0.000 0.450 331 I N 0.121 120.676 120.570 -0.025 0.000 2.194 331 I HA -0.379 3.791 4.170 0.000 0.000 0.246 331 I C 2.496 178.624 176.117 0.019 0.000 1.093 331 I CA 0.998 62.299 61.300 0.002 0.000 1.355 331 I CB -0.171 37.824 38.000 -0.008 0.000 1.046 331 I HN 0.159 nan 8.210 nan 0.000 0.413 332 C N -0.321 118.985 119.300 0.010 0.000 2.476 332 C HA -0.149 4.311 4.460 0.000 0.000 0.278 332 C C 1.840 176.847 174.990 0.029 0.000 1.274 332 C CA 0.417 59.458 59.018 0.038 0.000 1.713 332 C CB -1.253 26.526 27.740 0.064 0.000 2.039 332 C HN 0.476 nan 8.230 nan 0.000 0.484 333 N N 1.051 119.755 118.700 0.006 0.000 3.178 333 N HA 0.018 4.758 4.740 0.000 0.000 0.300 333 N C 0.750 176.258 175.510 -0.003 0.000 1.242 333 N CA 0.387 53.437 53.050 0.001 0.000 1.192 333 N CB -0.122 38.359 38.487 -0.010 0.000 1.463 333 N HN 0.846 nan 8.380 nan 0.000 0.539 334 E N 0.867 121.066 120.200 -0.003 0.000 1.338 334 E HA -0.048 4.302 4.350 0.000 0.000 0.206 334 E C -0.105 176.480 176.600 -0.025 0.000 0.983 334 E CA -0.117 56.277 56.400 -0.011 0.000 1.002 334 E CB -0.546 29.151 29.700 -0.005 0.000 4.624 334 E HN 0.310 nan 8.360 nan 0.000 0.692 335 L N 1.342 122.554 121.223 -0.018 0.000 2.640 335 L HA 0.450 4.790 4.340 0.000 0.000 0.230 335 L C 1.091 177.951 176.870 -0.018 0.000 1.123 335 L CA 0.512 55.326 54.840 -0.043 0.000 0.900 335 L CB 1.030 43.071 42.059 -0.030 0.000 1.146 335 L HN 0.403 nan 8.230 nan 0.000 0.484 336 G N 1.349 110.149 108.800 -0.001 0.000 2.289 336 G HA2 -0.249 3.711 3.960 0.000 0.000 0.280 336 G HA3 -0.249 3.711 3.960 0.000 0.000 0.280 336 G C -0.381 174.538 174.900 0.032 0.000 1.089 336 G CA 0.033 45.138 45.100 0.008 0.000 0.939 336 G HN 0.207 nan 8.290 nan 0.000 0.499 337 L N -0.755 120.504 121.223 0.060 0.000 2.279 337 L HA 0.695 5.035 4.340 0.000 0.000 0.262 337 L C 0.127 177.062 176.870 0.109 0.000 1.019 337 L CA -1.423 53.485 54.840 0.115 0.000 0.823 337 L CB 1.756 43.932 42.059 0.194 0.000 1.358 337 L HN 0.114 nan 8.230 nan 0.000 0.432 338 N N 0.729 119.492 118.700 0.106 0.000 2.479 338 N HA 0.195 4.935 4.740 0.000 0.000 0.261 338 N C 0.495 176.049 175.510 0.074 0.000 0.979 338 N CA -0.385 52.691 53.050 0.044 0.000 0.930 338 N CB 1.257 39.726 38.487 -0.029 0.000 1.172 338 N HN 0.633 nan 8.380 nan 0.000 0.499 339 I N 3.461 124.111 120.570 0.133 0.000 2.381 339 I HA -0.246 3.925 4.170 0.000 0.000 0.255 339 I C 1.603 177.814 176.117 0.157 0.000 1.140 339 I CA 1.739 63.163 61.300 0.208 0.000 1.404 339 I CB 0.065 38.095 38.000 0.051 0.000 1.075 339 I HN 0.705 nan 8.210 nan 0.000 0.433 340 E N -1.257 118.967 120.200 0.041 0.000 2.502 340 E HA -0.093 4.257 4.350 0.000 0.000 0.194 340 E C 0.775 177.300 176.600 -0.124 0.000 1.062 340 E CA 0.479 56.880 56.400 0.002 0.000 0.867 340 E CB -0.348 29.360 29.700 0.013 0.000 0.888 340 E HN 0.518 nan 8.360 nan 0.000 0.510 341 D N 0.116 120.318 120.400 -0.330 0.000 2.355 341 D HA -0.033 4.607 4.640 0.000 0.000 0.218 341 D C 0.586 176.484 176.300 -0.671 0.000 1.004 341 D CA 0.727 54.386 54.000 -0.567 0.000 0.880 341 D CB 0.142 40.451 40.800 -0.819 0.000 0.911 341 D HN 0.451 nan 8.370 nan 0.000 0.528 342 Y N -0.562 119.744 120.300 0.011 0.000 2.512 342 Y HA 0.363 4.913 4.550 0.000 0.000 0.268 342 Y C 0.817 176.721 175.900 0.007 0.000 1.102 342 Y CA -0.234 57.867 58.100 0.002 0.000 1.261 342 Y CB 1.470 39.929 38.460 -0.002 0.000 1.250 342 Y HN -0.253 nan 8.280 nan 0.000 0.506 343 I N 0.852 121.518 120.570 0.160 0.000 2.611 343 I HA 0.230 4.400 4.170 0.000 0.000 0.287 343 I C -0.607 175.569 176.117 0.098 0.000 1.184 343 I CA -0.640 60.729 61.300 0.115 0.000 1.054 343 I CB 2.021 40.131 38.000 0.184 0.000 1.257 343 I HN 0.117 nan 8.210 nan 0.000 0.435 344 E N 0.000 120.214 120.200 0.023 0.000 2.725 344 E HA 0.000 4.350 4.350 0.000 0.000 0.291 344 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 344 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440