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 3gaa_1_B DATA FIRST_RESID 5 DATA SEQUENCE IMVNKKASES QVMELEKRNY NNPVVLCGFA GSTPTGVLAA SYIVETLGMH DATA SEQUENCE QVAHLISQHI PPVAVFVGGK LRHPFRIYAN NSNTVLVAMC EVPISSAHIY DATA SEQUENCE EISNTLMNWI DQVGASEIVI MEGSPANGIP EERPVFAVAE KPKLDKFKKA DATA SEQUENCE GIQPADSAII AGMGGGILNE CLVRKITGLS FITPTSVDIP DPGAVLSIIE DATA SEQUENCE AINKAYNLKI KTDLLEEQVK ALDEQIKKIE EQYKELQEKQ KE 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.118 176.117 0.001 0.000 1.063 5 I CA 0.000 61.300 61.300 0.001 0.000 1.566 5 I CB 0.000 38.000 38.000 0.001 0.000 1.214 6 M N 4.790 124.391 119.600 0.001 0.000 2.362 6 M HA 0.494 4.974 4.480 -0.000 0.000 0.242 6 M C -1.281 175.020 176.300 0.001 0.000 0.995 6 M CA -0.457 54.844 55.300 0.001 0.000 0.904 6 M CB 0.852 33.453 32.600 0.002 0.000 2.202 6 M HN 0.090 nan 8.290 nan 0.000 0.464 7 V N 2.312 122.226 119.914 0.001 0.000 3.484 7 V HA 0.295 4.415 4.120 -0.000 0.000 0.304 7 V C 0.295 176.390 176.094 0.001 0.000 1.116 7 V CA 0.231 62.532 62.300 0.001 0.000 1.187 7 V CB 1.025 32.848 31.823 0.000 0.000 1.062 7 V HN 0.981 nan 8.190 nan 0.000 0.489 8 N N 1.463 120.164 118.700 0.001 0.000 2.752 8 N HA 0.167 4.907 4.740 -0.000 0.000 0.268 8 N C -1.303 174.208 175.510 0.001 0.000 1.190 8 N CA -0.515 52.536 53.050 0.002 0.000 0.897 8 N CB 1.242 39.729 38.487 0.001 0.000 1.515 8 N HN 0.584 nan 8.380 nan 0.000 0.567 9 K N 2.163 122.564 120.400 0.002 0.000 2.144 9 K HA 0.241 4.561 4.320 -0.000 0.000 0.270 9 K C 1.193 177.794 176.600 0.001 0.000 1.005 9 K CA -0.702 55.586 56.287 0.002 0.000 0.932 9 K CB 1.602 34.103 32.500 0.002 0.000 1.021 9 K HN 0.316 nan 8.250 nan 0.000 0.462 10 K N 1.738 122.138 120.400 -0.000 0.000 2.015 10 K HA -0.215 4.105 4.320 -0.000 0.000 0.220 10 K C 1.838 178.437 176.600 -0.001 0.000 1.055 10 K CA 2.323 58.609 56.287 -0.002 0.000 0.951 10 K CB -0.731 31.767 32.500 -0.003 0.000 0.725 10 K HN 0.789 nan 8.250 nan 0.000 0.449 11 A N 0.473 123.293 122.820 0.000 0.000 2.167 11 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 11 A C 1.770 179.359 177.584 0.007 0.000 1.151 11 A CA 1.431 53.468 52.037 0.001 0.000 0.735 11 A CB -0.292 18.709 19.000 0.002 0.000 0.802 11 A HN 0.384 nan 8.150 nan 0.000 0.467 12 S N 0.534 116.239 115.700 0.009 0.000 2.575 12 S HA -0.018 4.452 4.470 -0.000 0.000 0.215 12 S C 1.356 175.964 174.600 0.013 0.000 0.966 12 S CA 0.362 58.571 58.200 0.015 0.000 0.911 12 S CB -0.179 63.030 63.200 0.014 0.000 0.780 12 S HN 0.726 nan 8.310 nan 0.000 0.514 13 E N 2.598 122.803 120.200 0.007 0.000 2.113 13 E HA -0.239 4.111 4.350 -0.000 0.000 0.210 13 E C 1.432 178.037 176.600 0.008 0.000 1.040 13 E CA 1.837 58.240 56.400 0.005 0.000 0.847 13 E CB -1.154 28.546 29.700 -0.000 0.000 0.755 13 E HN 0.524 nan 8.360 nan 0.000 0.459 14 S N 0.685 116.392 115.700 0.012 0.000 2.507 14 S HA -0.092 4.378 4.470 -0.000 0.000 0.235 14 S C 1.780 176.394 174.600 0.024 0.000 0.988 14 S CA 0.775 58.984 58.200 0.015 0.000 0.944 14 S CB 0.024 63.236 63.200 0.020 0.000 0.762 14 S HN 0.236 nan 8.310 nan 0.000 0.526 15 Q N 0.442 120.259 119.800 0.028 0.000 2.159 15 Q HA 0.108 4.448 4.340 -0.000 0.000 0.194 15 Q C 2.344 178.356 176.000 0.020 0.000 0.968 15 Q CA 0.759 56.581 55.803 0.032 0.000 0.837 15 Q CB -0.539 28.222 28.738 0.038 0.000 0.920 15 Q HN 0.357 nan 8.270 nan 0.000 0.485 16 V N 1.755 121.677 119.914 0.015 0.000 2.282 16 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 16 V C 2.138 178.236 176.094 0.007 0.000 1.057 16 V CA 1.663 63.969 62.300 0.010 0.000 1.032 16 V CB -0.312 31.515 31.823 0.007 0.000 0.645 16 V HN 0.404 nan 8.190 nan 0.000 0.447 17 M N 0.203 119.806 119.600 0.005 0.000 2.494 17 M HA 0.155 4.635 4.480 -0.000 0.000 0.232 17 M C 0.618 176.917 176.300 -0.002 0.000 1.137 17 M CA 0.206 55.507 55.300 0.001 0.000 1.012 17 M CB -0.739 31.861 32.600 -0.001 0.000 1.567 17 M HN 0.634 nan 8.290 nan 0.000 0.486 18 E N 1.712 121.913 120.200 0.001 0.000 2.131 18 E HA -0.224 4.126 4.350 -0.000 0.000 0.166 18 E C -0.153 176.436 176.600 -0.018 0.000 1.514 18 E CA 0.653 57.050 56.400 -0.006 0.000 0.646 18 E CB -2.260 27.436 29.700 -0.007 0.000 1.051 18 E HN 0.709 nan 8.360 nan 0.000 0.315 19 L N -0.126 121.089 121.223 -0.013 0.000 3.347 19 L HA 0.244 4.583 4.340 -0.000 0.000 0.306 19 L C 1.363 178.226 176.870 -0.011 0.000 1.301 19 L CA -0.176 54.656 54.840 -0.014 0.000 0.985 19 L CB 0.512 42.567 42.059 -0.007 0.000 1.400 19 L HN 0.137 nan 8.230 nan 0.000 0.601 20 E N 1.156 121.341 120.200 -0.025 0.000 2.208 20 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 20 E C 1.981 178.602 176.600 0.035 0.000 0.988 20 E CA 1.797 58.192 56.400 -0.008 0.000 0.828 20 E CB 0.121 29.771 29.700 -0.082 0.000 0.763 20 E HN 0.446 nan 8.360 nan 0.000 0.478 21 K N 0.953 121.343 120.400 -0.017 0.000 2.519 21 K HA -0.037 4.283 4.320 -0.000 0.000 0.196 21 K C 2.085 178.720 176.600 0.058 0.000 1.041 21 K CA 1.312 57.607 56.287 0.013 0.000 0.954 21 K CB -0.702 31.773 32.500 -0.042 0.000 0.774 21 K HN 0.199 nan 8.250 nan 0.000 0.480 22 R N 0.126 120.643 120.500 0.029 0.000 2.127 22 R HA 0.020 4.360 4.340 -0.000 0.000 0.217 22 R C 1.499 177.780 176.300 -0.031 0.000 1.074 22 R CA 1.307 57.407 56.100 -0.001 0.000 0.991 22 R CB -0.010 30.284 30.300 -0.011 0.000 0.895 22 R HN 0.733 nan 8.270 nan 0.000 0.450 23 N N -1.394 117.263 118.700 -0.072 0.000 2.467 23 N HA -0.045 4.695 4.740 -0.000 0.000 0.184 23 N C -0.738 174.519 175.510 -0.422 0.000 1.106 23 N CA 0.396 53.287 53.050 -0.265 0.000 0.892 23 N CB 0.295 38.536 38.487 -0.410 0.000 0.969 23 N HN 0.088 nan 8.380 nan 0.000 0.454 24 Y N 0.011 120.296 120.300 -0.025 0.000 2.485 24 Y HA 0.368 4.918 4.550 -0.000 0.000 0.345 24 Y C -0.272 175.616 175.900 -0.020 0.000 0.998 24 Y CA -1.379 56.710 58.100 -0.019 0.000 1.059 24 Y CB 1.091 39.520 38.460 -0.051 0.000 1.234 24 Y HN -0.086 nan 8.280 nan 0.000 0.461 25 N N 2.985 121.763 118.700 0.131 0.000 3.301 25 N HA 0.093 4.833 4.740 -0.000 0.000 0.289 25 N C -0.597 174.954 175.510 0.069 0.000 1.343 25 N CA -0.207 52.888 53.050 0.074 0.000 1.136 25 N CB -0.195 38.322 38.487 0.050 0.000 1.402 25 N HN 0.685 nan 8.380 nan 0.000 0.516 26 N N 0.001 118.738 118.700 0.061 0.000 2.780 26 N HA -0.103 4.637 4.740 -0.000 0.000 0.247 26 N C -2.797 172.724 175.510 0.020 0.000 1.076 26 N CA 0.071 53.138 53.050 0.028 0.000 0.688 26 N CB -0.561 37.942 38.487 0.027 0.000 0.957 26 N HN 0.287 nan 8.380 nan 0.000 0.551 27 P HA 0.172 nan 4.420 nan 0.000 0.274 27 P C -0.124 177.159 177.300 -0.029 0.000 1.231 27 P CA -0.432 62.672 63.100 0.007 0.000 0.790 27 P CB 1.065 32.773 31.700 0.013 0.000 0.951 28 V N 3.531 123.417 119.914 -0.047 0.000 2.530 28 V HA 0.193 4.313 4.120 -0.000 0.000 0.282 28 V C -0.560 175.470 176.094 -0.106 0.000 1.048 28 V CA -0.228 61.997 62.300 -0.125 0.000 0.997 28 V CB 0.629 32.290 31.823 -0.270 0.000 0.987 28 V HN 0.198 nan 8.190 nan 0.000 0.477 29 V N 8.024 127.878 119.914 -0.099 0.000 2.370 29 V HA 0.450 4.570 4.120 -0.000 0.000 0.283 29 V C 0.021 176.067 176.094 -0.080 0.000 1.023 29 V CA -0.522 61.746 62.300 -0.053 0.000 0.857 29 V CB 1.205 33.031 31.823 0.005 0.000 0.985 29 V HN 0.789 nan 8.190 nan 0.000 0.443 30 L N 4.262 125.439 121.223 -0.077 0.000 2.309 30 L HA 0.658 4.998 4.340 -0.000 0.000 0.282 30 L C -0.446 176.367 176.870 -0.094 0.000 1.036 30 L CA -0.219 54.571 54.840 -0.085 0.000 0.806 30 L CB 1.515 43.530 42.059 -0.073 0.000 1.220 30 L HN 0.560 nan 8.230 nan 0.000 0.429 31 C N 1.717 120.941 119.300 -0.125 0.000 2.507 31 C HA 0.874 5.334 4.460 -0.000 0.000 0.319 31 C C 0.516 175.259 174.990 -0.412 0.000 1.208 31 C CA -0.700 58.137 59.018 -0.302 0.000 1.619 31 C CB 1.346 28.959 27.740 -0.211 0.000 2.230 31 C HN 0.959 nan 8.230 nan 0.000 0.492 32 G N 1.878 110.266 108.800 -0.688 0.000 2.723 32 G HA2 0.733 4.692 3.960 -0.000 0.000 0.295 32 G HA3 0.733 4.692 3.960 -0.000 0.000 0.295 32 G C -1.392 173.038 174.900 -0.783 0.000 1.464 32 G CA -0.101 44.690 45.100 -0.516 0.000 1.012 32 G HN 0.450 nan 8.290 nan 0.000 0.522 33 F N 1.350 121.252 119.950 -0.079 0.000 2.532 33 F HA 0.678 5.205 4.527 -0.000 0.000 0.321 33 F C 0.700 176.449 175.800 -0.085 0.000 1.089 33 F CA -1.122 56.809 58.000 -0.115 0.000 0.926 33 F CB 2.360 41.309 39.000 -0.085 0.000 1.168 33 F HN 0.650 nan 8.300 nan 0.000 0.459 34 A N 1.707 124.579 122.820 0.086 0.000 2.524 34 A HA 0.561 4.881 4.320 -0.000 0.000 0.250 34 A C 0.500 178.123 177.584 0.066 0.000 1.078 34 A CA 0.890 52.949 52.037 0.036 0.000 0.761 34 A CB -0.538 18.451 19.000 -0.017 0.000 1.012 34 A HN 1.024 nan 8.150 nan 0.000 0.500 35 G N 0.626 109.461 108.800 0.058 0.000 3.265 35 G HA2 0.444 4.404 3.960 -0.000 0.000 0.171 35 G HA3 0.444 4.404 3.960 -0.000 0.000 0.171 35 G C 0.989 175.915 174.900 0.043 0.000 1.110 35 G CA 0.555 45.688 45.100 0.055 0.000 0.855 35 G HN 0.912 nan 8.290 nan 0.000 0.658 36 S N 0.135 115.858 115.700 0.039 0.000 2.354 36 S HA 0.108 4.578 4.470 -0.000 0.000 0.200 36 S C 1.731 176.348 174.600 0.028 0.000 1.055 36 S CA 1.468 59.686 58.200 0.031 0.000 1.077 36 S CB -1.325 61.890 63.200 0.025 0.000 0.992 36 S HN 1.308 nan 8.310 nan 0.000 0.423 37 T N 1.900 116.470 114.554 0.027 0.000 2.855 37 T HA 0.209 4.559 4.350 -0.000 0.000 0.314 37 T C -1.889 172.824 174.700 0.023 0.000 1.077 37 T CA -0.982 61.131 62.100 0.022 0.000 1.095 37 T CB 0.531 69.413 68.868 0.023 0.000 0.987 37 T HN 0.253 nan 8.240 nan 0.000 0.546 38 P HA 0.115 nan 4.420 nan 0.000 0.262 38 P C 1.384 178.683 177.300 -0.001 0.000 1.304 38 P CA 0.167 63.271 63.100 0.006 0.000 0.859 38 P CB -0.032 31.669 31.700 0.001 0.000 1.310 39 T N -1.414 113.142 114.554 0.004 0.000 2.746 39 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 39 T C 2.074 176.772 174.700 -0.003 0.000 1.039 39 T CA 1.963 64.061 62.100 -0.002 0.000 1.142 39 T CB -1.443 67.425 68.868 0.001 0.000 0.866 39 T HN 0.059 nan 8.240 nan 0.000 0.444 40 G N 1.182 109.985 108.800 0.006 0.000 2.631 40 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 40 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 40 G C 1.769 176.633 174.900 -0.061 0.000 1.214 40 G CA 1.967 47.059 45.100 -0.013 0.000 0.785 40 G HN 0.845 nan 8.290 nan 0.000 0.596 41 V N 0.481 120.356 119.914 -0.065 0.000 2.548 41 V HA 0.055 4.175 4.120 -0.000 0.000 0.249 41 V C 2.743 178.802 176.094 -0.060 0.000 1.055 41 V CA 1.741 63.985 62.300 -0.094 0.000 1.065 41 V CB -0.274 31.494 31.823 -0.090 0.000 0.681 41 V HN 0.391 nan 8.190 nan 0.000 0.462 42 L N 0.807 122.009 121.223 -0.034 0.000 2.042 42 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 42 L C 2.993 179.867 176.870 0.006 0.000 1.076 42 L CA 1.912 56.742 54.840 -0.017 0.000 0.749 42 L CB -0.993 41.053 42.059 -0.021 0.000 0.893 42 L HN 0.460 nan 8.230 nan 0.000 0.432 43 A N -0.112 122.708 122.820 -0.000 0.000 1.898 43 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 43 A C 2.555 180.152 177.584 0.022 0.000 1.181 43 A CA 1.564 53.621 52.037 0.034 0.000 0.620 43 A CB -0.700 18.314 19.000 0.023 0.000 0.819 43 A HN 0.392 nan 8.150 nan 0.000 0.442 44 A N -0.032 122.761 122.820 -0.045 0.000 1.849 44 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 44 A C 2.449 179.969 177.584 -0.107 0.000 1.202 44 A CA 2.490 54.471 52.037 -0.093 0.000 0.629 44 A CB -1.298 17.615 19.000 -0.144 0.000 0.834 44 A HN 0.503 nan 8.150 nan 0.000 0.447 45 S N -1.642 114.003 115.700 -0.090 0.000 2.372 45 S HA -0.278 4.192 4.470 -0.000 0.000 0.227 45 S C 1.834 176.391 174.600 -0.072 0.000 1.044 45 S CA 1.904 60.044 58.200 -0.101 0.000 1.050 45 S CB -0.733 62.442 63.200 -0.043 0.000 0.901 45 S HN 0.671 nan 8.310 nan 0.000 0.447 46 Y N 1.909 122.146 120.300 -0.104 0.000 2.181 46 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 46 Y C 2.187 178.033 175.900 -0.089 0.000 1.146 46 Y CA 1.534 59.585 58.100 -0.083 0.000 1.164 46 Y CB -0.284 38.139 38.460 -0.061 0.000 0.982 46 Y HN 0.315 nan 8.280 nan 0.000 0.515 47 I N -0.819 119.665 120.570 -0.145 0.000 2.233 47 I HA -0.152 4.018 4.170 -0.000 0.000 0.243 47 I C 1.978 177.933 176.117 -0.271 0.000 1.093 47 I CA 1.455 62.621 61.300 -0.223 0.000 1.380 47 I CB -1.209 36.747 38.000 -0.073 0.000 1.067 47 I HN 0.060 nan 8.210 nan 0.000 0.413 48 V N 1.129 120.875 119.914 -0.280 0.000 2.380 48 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 48 V C 2.794 178.696 176.094 -0.320 0.000 1.063 48 V CA 2.341 64.412 62.300 -0.382 0.000 1.055 48 V CB -0.932 30.478 31.823 -0.688 0.000 0.657 48 V HN 0.562 nan 8.190 nan 0.000 0.455 49 E N 0.013 120.029 120.200 -0.307 0.000 2.060 49 E HA -0.112 4.238 4.350 -0.000 0.000 0.189 49 E C 2.452 178.884 176.600 -0.279 0.000 0.974 49 E CA 1.723 57.971 56.400 -0.254 0.000 0.808 49 E CB -0.210 29.368 29.700 -0.204 0.000 0.768 49 E HN 0.798 nan 8.360 nan 0.000 0.453 50 T N -0.705 113.577 114.554 -0.453 0.000 2.904 50 T HA 0.009 4.359 4.350 -0.000 0.000 0.267 50 T C 1.994 176.558 174.700 -0.228 0.000 1.059 50 T CA 0.517 62.376 62.100 -0.400 0.000 1.137 50 T CB -0.284 68.182 68.868 -0.671 0.000 0.879 50 T HN 0.057 nan 8.240 nan 0.000 0.467 51 L N 1.298 122.399 121.223 -0.204 0.000 2.627 51 L HA 0.288 4.628 4.340 -0.000 0.000 0.233 51 L C 1.642 178.467 176.870 -0.076 0.000 1.144 51 L CA 0.097 54.871 54.840 -0.110 0.000 0.892 51 L CB -1.094 40.913 42.059 -0.087 0.000 1.039 51 L HN 0.561 nan 8.230 nan 0.000 0.442 52 G N 1.593 110.335 108.800 -0.096 0.000 2.357 52 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.282 52 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.282 52 G C 0.197 175.102 174.900 0.008 0.000 0.910 52 G CA 0.247 45.320 45.100 -0.045 0.000 1.267 52 G HN 0.307 nan 8.290 nan 0.000 0.476 53 M N 1.503 121.087 119.600 -0.027 0.000 2.291 53 M HA 0.434 4.914 4.480 -0.000 0.000 0.324 53 M C 0.836 177.216 176.300 0.134 0.000 1.148 53 M CA -0.641 54.668 55.300 0.014 0.000 1.104 53 M CB 1.006 33.569 32.600 -0.061 0.000 1.483 53 M HN 0.569 nan 8.290 nan 0.000 0.467 54 H N 0.008 119.199 119.070 0.201 0.000 2.569 54 H HA 0.383 4.939 4.556 -0.000 0.000 0.357 54 H C -1.325 174.125 175.328 0.203 0.000 1.153 54 H CA -0.986 55.186 56.048 0.208 0.000 1.193 54 H CB 1.040 30.860 29.762 0.097 0.000 1.602 54 H HN 0.675 nan 8.280 nan 0.000 0.523 55 Q N 0.871 120.730 119.800 0.099 0.000 2.392 55 Q HA 0.174 4.514 4.340 -0.000 0.000 0.262 55 Q C -0.374 175.550 176.000 -0.127 0.000 1.003 55 Q CA -0.088 55.493 55.803 -0.370 0.000 0.888 55 Q CB 1.151 29.632 28.738 -0.429 0.000 1.260 55 Q HN 0.576 nan 8.270 nan 0.000 0.435 56 V N 1.204 120.985 119.914 -0.222 0.000 3.332 56 V HA 0.448 4.568 4.120 -0.000 0.000 0.263 56 V C -0.699 175.373 176.094 -0.036 0.000 1.562 56 V CA 0.786 63.091 62.300 0.009 0.000 1.040 56 V CB 1.240 33.146 31.823 0.138 0.000 0.857 56 V HN 0.812 nan 8.190 nan 0.000 0.428 57 A N -1.175 121.472 122.820 -0.288 0.000 2.566 57 A HA 0.760 5.080 4.320 -0.000 0.000 0.290 57 A C -1.657 175.589 177.584 -0.563 0.000 1.071 57 A CA -0.485 51.341 52.037 -0.352 0.000 0.658 57 A CB 1.169 19.865 19.000 -0.507 0.000 1.285 57 A HN 0.246 nan 8.150 nan 0.000 0.427 58 H N -0.394 118.444 119.070 -0.386 0.000 2.690 58 H HA 0.569 5.125 4.556 -0.000 0.000 0.368 58 H C -1.490 173.554 175.328 -0.473 0.000 1.150 58 H CA -0.579 55.219 56.048 -0.416 0.000 1.174 58 H CB 1.997 31.470 29.762 -0.483 0.000 1.684 58 H HN 0.492 nan 8.280 nan 0.000 0.538 59 L N 3.523 124.535 121.223 -0.351 0.000 2.264 59 L HA 0.240 4.579 4.340 -0.000 0.000 0.289 59 L C -0.694 176.024 176.870 -0.253 0.000 1.044 59 L CA -0.290 54.262 54.840 -0.481 0.000 0.807 59 L CB 0.315 41.721 42.059 -1.088 0.000 1.192 59 L HN 0.406 nan 8.230 nan 0.000 0.425 60 I N 3.589 124.044 120.570 -0.193 0.000 2.441 60 I HA 0.639 4.809 4.170 -0.000 0.000 0.295 60 I C -0.385 175.690 176.117 -0.069 0.000 0.994 60 I CA -0.210 61.040 61.300 -0.084 0.000 1.144 60 I CB 1.617 39.553 38.000 -0.107 0.000 1.314 60 I HN 0.627 nan 8.210 nan 0.000 0.445 61 S N 4.921 120.601 115.700 -0.032 0.000 2.578 61 S HA 0.161 4.631 4.470 -0.000 0.000 0.285 61 S C 0.333 174.865 174.600 -0.114 0.000 1.126 61 S CA -0.509 57.653 58.200 -0.063 0.000 0.878 61 S CB 1.119 64.303 63.200 -0.026 0.000 1.091 61 S HN 0.696 nan 8.310 nan 0.000 0.450 62 Q N 1.413 121.067 119.800 -0.244 0.000 2.376 62 Q HA -0.147 4.193 4.340 -0.000 0.000 0.211 62 Q C 0.323 176.030 176.000 -0.488 0.000 0.986 62 Q CA 1.795 57.362 55.803 -0.394 0.000 0.886 62 Q CB -0.169 28.207 28.738 -0.604 0.000 0.927 62 Q HN 0.852 nan 8.270 nan 0.000 0.457 63 H N -1.310 117.674 119.070 -0.143 0.000 2.505 63 H HA 0.307 4.863 4.556 -0.000 0.000 0.286 63 H C -0.614 174.676 175.328 -0.063 0.000 1.072 63 H CA -0.480 55.416 56.048 -0.255 0.000 1.141 63 H CB 0.532 30.030 29.762 -0.441 0.000 1.550 63 H HN 0.090 nan 8.280 nan 0.000 0.547 64 I N 2.203 122.816 120.570 0.071 0.000 2.359 64 I HA 0.211 4.381 4.170 -0.000 0.000 0.294 64 I C -2.146 174.002 176.117 0.052 0.000 0.987 64 I CA -2.519 58.847 61.300 0.110 0.000 1.225 64 I CB 1.470 39.574 38.000 0.173 0.000 1.366 64 I HN -0.105 nan 8.210 nan 0.000 0.466 65 P HA -0.040 nan 4.420 nan 0.000 0.257 65 P C -2.233 175.075 177.300 0.013 0.000 1.162 65 P CA -0.554 62.589 63.100 0.072 0.000 0.762 65 P CB -0.247 31.490 31.700 0.061 0.000 0.753 66 P HA 0.079 nan 4.420 nan 0.000 0.218 66 P C -0.600 176.688 177.300 -0.021 0.000 1.793 66 P CA 0.295 63.381 63.100 -0.023 0.000 0.941 66 P CB 0.307 31.999 31.700 -0.014 0.000 1.919 67 V N 1.203 121.094 119.914 -0.039 0.000 2.656 67 V HA 0.673 4.793 4.120 -0.000 0.000 0.307 67 V C -0.118 175.941 176.094 -0.058 0.000 1.051 67 V CA -0.938 61.356 62.300 -0.010 0.000 0.893 67 V CB 2.274 34.130 31.823 0.054 0.000 0.999 67 V HN 0.352 nan 8.190 nan 0.000 0.426 68 A N 4.120 126.924 122.820 -0.027 0.000 2.303 68 A HA 0.805 5.125 4.320 -0.000 0.000 0.317 68 A C -0.480 177.127 177.584 0.038 0.000 1.149 68 A CA -0.393 51.633 52.037 -0.019 0.000 0.822 68 A CB 1.610 20.603 19.000 -0.012 0.000 1.131 68 A HN 1.435 nan 8.150 nan 0.000 0.493 69 V N 1.328 121.282 119.914 0.066 0.000 2.427 69 V HA 0.740 4.860 4.120 -0.000 0.000 0.286 69 V C -0.669 175.556 176.094 0.219 0.000 1.034 69 V CA -0.234 62.132 62.300 0.109 0.000 0.893 69 V CB 1.082 32.940 31.823 0.058 0.000 0.982 69 V HN 0.934 nan 8.190 nan 0.000 0.452 70 F N 5.118 125.079 119.950 0.019 0.000 2.791 70 F HA 0.501 5.028 4.527 -0.000 0.000 0.316 70 F C 0.228 176.040 175.800 0.021 0.000 1.134 70 F CA -0.514 57.499 58.000 0.022 0.000 1.222 70 F CB 0.492 39.504 39.000 0.020 0.000 1.034 70 F HN 0.465 nan 8.300 nan 0.000 0.516 71 V N 1.190 121.078 119.914 -0.044 0.000 2.655 71 V HA 0.340 4.460 4.120 -0.000 0.000 0.300 71 V C 1.237 177.212 176.094 -0.198 0.000 1.044 71 V CA 1.532 63.759 62.300 -0.120 0.000 1.095 71 V CB 0.664 32.462 31.823 -0.042 0.000 0.952 71 V HN 0.717 nan 8.190 nan 0.000 0.485 72 G N 4.352 113.023 108.800 -0.215 0.000 2.198 72 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.260 72 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.260 72 G C 1.075 175.804 174.900 -0.284 0.000 1.025 72 G CA 0.455 45.441 45.100 -0.190 0.000 0.769 72 G HN 2.406 nan 8.290 nan 0.000 0.507 73 G N -0.535 107.915 108.800 -0.584 0.000 2.361 73 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.294 73 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.294 73 G C 0.270 174.947 174.900 -0.371 0.000 1.004 73 G CA 1.732 46.327 45.100 -0.842 0.000 0.870 73 G HN 1.939 nan 8.290 nan 0.000 0.510 74 K N -0.443 119.815 120.400 -0.236 0.000 2.450 74 K HA 0.671 4.991 4.320 -0.000 0.000 0.257 74 K C -0.171 176.534 176.600 0.175 0.000 0.953 74 K CA -1.372 54.930 56.287 0.025 0.000 0.844 74 K CB 1.266 33.778 32.500 0.019 0.000 1.103 74 K HN 0.156 nan 8.250 nan 0.000 0.429 75 L N 4.843 126.276 121.223 0.350 0.000 2.313 75 L HA 0.401 4.741 4.340 -0.000 0.000 0.282 75 L C -1.050 175.946 176.870 0.210 0.000 1.092 75 L CA 0.570 55.627 54.840 0.361 0.000 0.831 75 L CB 0.147 42.357 42.059 0.252 0.000 1.159 75 L HN 0.836 nan 8.230 nan 0.000 0.442 76 R N 2.758 123.370 120.500 0.187 0.000 2.781 76 R HA 0.450 4.790 4.340 -0.000 0.000 0.269 76 R C -0.853 175.555 176.300 0.181 0.000 1.025 76 R CA -0.917 55.296 56.100 0.189 0.000 0.914 76 R CB 0.401 30.822 30.300 0.201 0.000 1.236 76 R HN 0.539 nan 8.270 nan 0.000 0.465 77 H N 2.721 121.875 119.070 0.140 0.000 2.871 77 H HA 0.070 4.626 4.556 -0.000 0.000 0.355 77 H C -1.466 173.951 175.328 0.148 0.000 1.092 77 H CA -1.146 54.981 56.048 0.131 0.000 1.420 77 H CB 1.334 31.190 29.762 0.156 0.000 1.400 77 H HN 0.381 nan 8.280 nan 0.000 0.604 78 P HA -0.061 nan 4.420 nan 0.000 0.227 78 P C -0.046 177.366 177.300 0.186 0.000 1.161 78 P CA 0.687 63.814 63.100 0.045 0.000 0.788 78 P CB 0.379 32.032 31.700 -0.077 0.000 0.822 79 F N 1.672 121.824 119.950 0.336 0.000 2.403 79 F HA 0.488 5.015 4.527 -0.000 0.000 0.355 79 F C 0.299 176.175 175.800 0.126 0.000 1.119 79 F CA -1.247 56.893 58.000 0.234 0.000 1.007 79 F CB 0.918 40.052 39.000 0.224 0.000 1.194 79 F HN -0.315 nan 8.300 nan 0.000 0.443 80 R N 5.320 126.016 120.500 0.328 0.000 2.740 80 R HA 0.702 5.042 4.340 -0.000 0.000 0.273 80 R C -1.471 174.760 176.300 -0.114 0.000 0.998 80 R CA -0.942 55.111 56.100 -0.078 0.000 0.900 80 R CB 2.864 33.063 30.300 -0.168 0.000 1.223 80 R HN 0.508 nan 8.270 nan 0.000 0.466 81 I N 1.797 122.126 120.570 -0.402 0.000 2.545 81 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 81 I C -1.112 174.746 176.117 -0.431 0.000 1.040 81 I CA -0.837 60.288 61.300 -0.291 0.000 1.068 81 I CB 1.664 39.419 38.000 -0.409 0.000 1.251 81 I HN 0.486 nan 8.210 nan 0.000 0.424 82 Y N 2.979 123.209 120.300 -0.117 0.000 2.605 82 Y HA 0.812 5.362 4.550 -0.000 0.000 0.343 82 Y C -0.001 175.825 175.900 -0.123 0.000 1.036 82 Y CA -0.908 57.109 58.100 -0.139 0.000 1.065 82 Y CB 2.258 40.638 38.460 -0.134 0.000 1.288 82 Y HN 0.599 nan 8.280 nan 0.000 0.481 83 A N 1.333 124.109 122.820 -0.073 0.000 2.486 83 A HA 0.465 4.785 4.320 -0.000 0.000 0.300 83 A C -0.939 176.517 177.584 -0.212 0.000 1.048 83 A CA -1.040 50.937 52.037 -0.100 0.000 0.696 83 A CB 0.898 19.886 19.000 -0.020 0.000 1.278 83 A HN 0.900 nan 8.150 nan 0.000 0.405 84 N N 1.167 119.851 118.700 -0.027 0.000 2.262 84 N HA -0.022 4.718 4.740 -0.000 0.000 0.260 84 N C 0.585 176.184 175.510 0.149 0.000 1.305 84 N CA -0.198 52.875 53.050 0.038 0.000 0.913 84 N CB 0.249 38.762 38.487 0.044 0.000 1.116 84 N HN 0.576 nan 8.380 nan 0.000 0.512 85 N N -0.154 118.645 118.700 0.165 0.000 2.039 85 N HA -0.142 4.598 4.740 -0.000 0.000 0.193 85 N C 1.177 176.760 175.510 0.122 0.000 1.044 85 N CA 1.814 54.966 53.050 0.169 0.000 0.847 85 N CB -0.340 38.203 38.487 0.093 0.000 1.030 85 N HN 0.623 nan 8.380 nan 0.000 0.422 86 S N 0.324 116.075 115.700 0.084 0.000 2.720 86 S HA 0.079 4.549 4.470 -0.000 0.000 0.222 86 S C 0.105 174.749 174.600 0.074 0.000 0.958 86 S CA -0.184 58.053 58.200 0.062 0.000 0.943 86 S CB -0.619 62.610 63.200 0.049 0.000 0.779 86 S HN 0.273 nan 8.310 nan 0.000 0.526 87 N N 1.471 120.236 118.700 0.109 0.000 2.708 87 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 87 N C 0.551 176.154 175.510 0.155 0.000 1.017 87 N CA 1.412 54.559 53.050 0.160 0.000 0.742 87 N CB -1.596 36.956 38.487 0.108 0.000 0.943 87 N HN 0.857 nan 8.380 nan 0.000 0.539 88 T N -4.729 109.886 114.554 0.102 0.000 3.014 88 T HA 0.248 4.598 4.350 -0.000 0.000 0.250 88 T C 0.747 175.480 174.700 0.055 0.000 1.060 88 T CA 0.070 62.216 62.100 0.076 0.000 1.040 88 T CB 0.912 69.817 68.868 0.061 0.000 0.971 88 T HN -0.005 nan 8.240 nan 0.000 0.497 89 V N 2.489 122.434 119.914 0.052 0.000 2.487 89 V HA 0.524 4.644 4.120 -0.000 0.000 0.298 89 V C -0.567 175.548 176.094 0.034 0.000 1.028 89 V CA -1.029 61.283 62.300 0.021 0.000 0.860 89 V CB 1.834 33.661 31.823 0.008 0.000 0.991 89 V HN 0.387 nan 8.190 nan 0.000 0.427 90 L N 4.878 126.115 121.223 0.023 0.000 2.334 90 L HA 0.773 5.113 4.340 -0.000 0.000 0.270 90 L C -0.832 176.052 176.870 0.022 0.000 1.018 90 L CA -1.015 53.853 54.840 0.046 0.000 0.811 90 L CB 2.161 44.262 42.059 0.069 0.000 1.271 90 L HN 0.294 nan 8.230 nan 0.000 0.443 91 V N 1.099 121.042 119.914 0.049 0.000 2.569 91 V HA 0.536 4.656 4.120 -0.000 0.000 0.301 91 V C -0.224 175.902 176.094 0.053 0.000 1.044 91 V CA -0.536 61.775 62.300 0.018 0.000 0.874 91 V CB 1.777 33.586 31.823 -0.023 0.000 1.002 91 V HN 0.844 nan 8.190 nan 0.000 0.424 92 A N 7.536 130.351 122.820 -0.009 0.000 2.249 92 A HA 0.943 5.263 4.320 -0.000 0.000 0.314 92 A C -0.317 177.163 177.584 -0.173 0.000 1.290 92 A CA -0.439 51.597 52.037 -0.001 0.000 0.893 92 A CB 0.580 19.626 19.000 0.076 0.000 1.165 92 A HN 1.006 nan 8.150 nan 0.000 0.530 93 M N 1.298 120.810 119.600 -0.146 0.000 2.593 93 M HA 0.762 5.242 4.480 -0.000 0.000 0.290 93 M C -1.019 175.014 176.300 -0.445 0.000 1.244 93 M CA -0.623 54.469 55.300 -0.347 0.000 0.857 93 M CB 2.095 34.574 32.600 -0.202 0.000 1.738 93 M HN 0.513 nan 8.290 nan 0.000 0.461 94 C N 1.884 120.881 119.300 -0.505 0.000 2.599 94 C HA 0.430 4.890 4.460 -0.000 0.000 0.354 94 C C 0.459 175.308 174.990 -0.236 0.000 1.092 94 C CA -0.122 58.581 59.018 -0.525 0.000 1.280 94 C CB 1.361 28.534 27.740 -0.946 0.000 1.829 94 C HN 1.131 nan 8.230 nan 0.000 0.454 95 E N 2.437 122.544 120.200 -0.155 0.000 2.478 95 E HA 0.085 4.435 4.350 -0.000 0.000 0.194 95 E C 0.650 177.180 176.600 -0.117 0.000 1.045 95 E CA 0.476 56.814 56.400 -0.104 0.000 0.868 95 E CB 0.650 30.313 29.700 -0.061 0.000 0.885 95 E HN 0.703 nan 8.360 nan 0.000 0.505 96 V N -1.260 118.558 119.914 -0.161 0.000 2.815 96 V HA 0.537 4.657 4.120 -0.000 0.000 0.314 96 V C -2.744 173.215 176.094 -0.224 0.000 1.064 96 V CA -2.848 59.289 62.300 -0.271 0.000 0.952 96 V CB 1.768 33.331 31.823 -0.433 0.000 1.020 96 V HN -0.188 nan 8.190 nan 0.000 0.439 97 P HA 0.412 nan 4.420 nan 0.000 0.272 97 P C -0.651 176.633 177.300 -0.028 0.000 1.223 97 P CA -0.021 63.035 63.100 -0.074 0.000 0.784 97 P CB 0.892 32.606 31.700 0.023 0.000 0.923 98 I N 1.033 121.618 120.570 0.026 0.000 2.336 98 I HA 0.117 4.287 4.170 -0.000 0.000 0.292 98 I C 1.066 177.240 176.117 0.094 0.000 0.991 98 I CA -0.645 60.700 61.300 0.075 0.000 1.227 98 I CB 1.429 39.465 38.000 0.061 0.000 1.366 98 I HN 0.313 nan 8.210 nan 0.000 0.466 99 S N 3.632 119.425 115.700 0.156 0.000 2.537 99 S HA -0.019 4.451 4.470 -0.000 0.000 0.286 99 S C 1.450 176.070 174.600 0.034 0.000 1.299 99 S CA 0.004 58.274 58.200 0.118 0.000 1.067 99 S CB 0.697 64.006 63.200 0.182 0.000 0.864 99 S HN 0.780 nan 8.310 nan 0.000 0.494 100 S N 4.619 120.309 115.700 -0.017 0.000 2.423 100 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 100 S C 1.939 176.470 174.600 -0.116 0.000 1.014 100 S CA 0.690 58.863 58.200 -0.045 0.000 0.965 100 S CB -0.707 62.473 63.200 -0.033 0.000 0.785 100 S HN 1.005 nan 8.310 nan 0.000 0.495 101 A N 1.069 123.749 122.820 -0.233 0.000 2.178 101 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 101 A C 1.480 178.694 177.584 -0.616 0.000 1.157 101 A CA 1.353 53.139 52.037 -0.419 0.000 0.689 101 A CB -0.710 17.974 19.000 -0.525 0.000 0.787 101 A HN 0.827 nan 8.150 nan 0.000 0.465 102 H N -2.255 116.789 119.070 -0.045 0.000 2.893 102 H HA 0.354 4.910 4.556 -0.000 0.000 0.270 102 H C 1.419 176.742 175.328 -0.008 0.000 1.095 102 H CA -0.344 55.657 56.048 -0.079 0.000 1.186 102 H CB 0.224 29.922 29.762 -0.107 0.000 1.562 102 H HN 0.355 nan 8.280 nan 0.000 0.536 103 I N 0.558 121.168 120.570 0.067 0.000 2.181 103 I HA -0.414 3.756 4.170 -0.000 0.000 0.247 103 I C 2.149 178.302 176.117 0.061 0.000 1.081 103 I CA 1.780 63.103 61.300 0.039 0.000 1.340 103 I CB -0.191 37.812 38.000 0.004 0.000 1.036 103 I HN 0.395 nan 8.210 nan 0.000 0.417 104 Y N 1.538 121.828 120.300 -0.017 0.000 2.163 104 Y HA -0.316 4.234 4.550 -0.000 0.000 0.288 104 Y C 2.582 178.485 175.900 0.006 0.000 1.136 104 Y CA 2.162 60.255 58.100 -0.011 0.000 1.147 104 Y CB -0.145 38.305 38.460 -0.017 0.000 0.987 104 Y HN 0.305 nan 8.280 nan 0.000 0.509 105 E N 0.044 120.332 120.200 0.148 0.000 2.046 105 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 105 E C 1.901 178.501 176.600 0.000 0.000 0.982 105 E CA 1.691 58.139 56.400 0.079 0.000 0.800 105 E CB -0.446 29.349 29.700 0.158 0.000 0.756 105 E HN 0.384 nan 8.360 nan 0.000 0.449 106 I N 1.546 122.141 120.570 0.042 0.000 2.226 106 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 106 I C 2.373 178.471 176.117 -0.032 0.000 1.100 106 I CA 1.198 62.513 61.300 0.025 0.000 1.374 106 I CB -1.425 36.640 38.000 0.108 0.000 1.057 106 I HN 0.176 nan 8.210 nan 0.000 0.413 107 S N 1.017 116.674 115.700 -0.072 0.000 2.383 107 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 107 S C 1.827 176.342 174.600 -0.142 0.000 1.030 107 S CA 1.998 60.133 58.200 -0.108 0.000 1.002 107 S CB -0.437 62.670 63.200 -0.156 0.000 0.829 107 S HN 0.505 nan 8.310 nan 0.000 0.467 108 N N 0.534 119.094 118.700 -0.233 0.000 2.250 108 N HA -0.044 4.696 4.740 -0.000 0.000 0.181 108 N C 1.620 177.073 175.510 -0.095 0.000 1.017 108 N CA 1.603 54.518 53.050 -0.226 0.000 0.866 108 N CB -0.360 37.907 38.487 -0.366 0.000 0.985 108 N HN 0.212 nan 8.380 nan 0.000 0.429 109 T N 0.769 115.280 114.554 -0.073 0.000 2.708 109 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 109 T C 1.737 176.420 174.700 -0.028 0.000 1.037 109 T CA 1.154 63.225 62.100 -0.048 0.000 1.146 109 T CB -0.399 68.419 68.868 -0.082 0.000 0.865 109 T HN 0.186 nan 8.240 nan 0.000 0.435 110 L N 0.643 121.837 121.223 -0.048 0.000 2.017 110 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 110 L C 2.180 179.111 176.870 0.101 0.000 1.073 110 L CA 1.757 56.602 54.840 0.008 0.000 0.745 110 L CB -0.622 41.479 42.059 0.070 0.000 0.894 110 L HN 0.135 nan 8.230 nan 0.000 0.432 111 M N -0.752 118.878 119.600 0.050 0.000 2.296 111 M HA -0.152 4.328 4.480 -0.000 0.000 0.265 111 M C 2.087 178.415 176.300 0.047 0.000 1.064 111 M CA 1.237 56.566 55.300 0.048 0.000 1.109 111 M CB -1.506 31.094 32.600 0.000 0.000 1.396 111 M HN 0.403 nan 8.290 nan 0.000 0.430 112 N N -0.707 118.020 118.700 0.044 0.000 2.069 112 N HA -0.231 4.509 4.740 -0.000 0.000 0.191 112 N C 1.437 176.991 175.510 0.074 0.000 1.031 112 N CA 1.805 54.881 53.050 0.044 0.000 0.852 112 N CB -0.187 38.327 38.487 0.045 0.000 1.018 112 N HN 0.418 nan 8.380 nan 0.000 0.423 113 W N 0.971 122.230 121.300 -0.069 0.000 2.381 113 W HA 0.087 4.747 4.660 -0.000 0.000 0.301 113 W C 1.706 178.169 176.519 -0.094 0.000 1.205 113 W CA 0.876 58.174 57.345 -0.078 0.000 1.285 113 W CB -0.209 29.196 29.460 -0.091 0.000 1.133 113 W HN 0.022 nan 8.180 nan 0.000 0.521 114 I N 0.358 121.051 120.570 0.205 0.000 2.286 114 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 114 I C 2.315 178.343 176.117 -0.148 0.000 1.115 114 I CA 1.808 63.126 61.300 0.029 0.000 1.392 114 I CB -0.602 37.484 38.000 0.143 0.000 1.065 114 I HN -0.015 nan 8.210 nan 0.000 0.418 115 D N 0.645 120.993 120.400 -0.087 0.000 2.097 115 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 115 D C 2.111 178.317 176.300 -0.157 0.000 0.989 115 D CA 1.462 55.406 54.000 -0.094 0.000 0.827 115 D CB 0.046 40.815 40.800 -0.051 0.000 0.966 115 D HN 0.160 nan 8.370 nan 0.000 0.456 116 Q N -0.331 119.343 119.800 -0.210 0.000 2.291 116 Q HA -0.006 4.334 4.340 -0.000 0.000 0.206 116 Q C 1.704 177.500 176.000 -0.340 0.000 0.976 116 Q CA 0.242 55.895 55.803 -0.250 0.000 0.875 116 Q CB -0.037 28.544 28.738 -0.261 0.000 0.927 116 Q HN 0.126 nan 8.270 nan 0.000 0.450 117 V N -0.959 118.652 119.914 -0.506 0.000 3.633 117 V HA 0.168 4.288 4.120 -0.000 0.000 0.283 117 V C 0.867 176.783 176.094 -0.297 0.000 1.305 117 V CA 0.884 62.841 62.300 -0.571 0.000 1.153 117 V CB -0.393 30.720 31.823 -1.184 0.000 0.950 117 V HN 0.540 nan 8.190 nan 0.000 0.432 118 G N 0.859 109.538 108.800 -0.202 0.000 2.198 118 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 118 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 118 G C 0.380 175.221 174.900 -0.099 0.000 1.025 118 G CA 0.354 45.387 45.100 -0.113 0.000 0.769 118 G HN 1.247 nan 8.290 nan 0.000 0.507 119 A N -0.129 122.610 122.820 -0.134 0.000 2.561 119 A HA 0.589 4.909 4.320 -0.000 0.000 0.234 119 A C 1.687 179.241 177.584 -0.050 0.000 1.055 119 A CA 1.326 53.309 52.037 -0.092 0.000 0.756 119 A CB 0.264 19.212 19.000 -0.086 0.000 0.986 119 A HN 1.771 nan 8.150 nan 0.000 0.505 120 S N 1.183 116.866 115.700 -0.030 0.000 2.427 120 S HA 0.149 4.618 4.470 -0.000 0.000 0.224 120 S C 0.396 174.996 174.600 -0.001 0.000 1.047 120 S CA 0.572 58.768 58.200 -0.007 0.000 0.953 120 S CB -0.037 63.171 63.200 0.013 0.000 0.824 120 S HN 0.764 nan 8.310 nan 0.000 0.502 121 E N 0.822 121.010 120.200 -0.019 0.000 2.314 121 E HA 0.483 4.833 4.350 -0.000 0.000 0.272 121 E C -1.436 175.127 176.600 -0.063 0.000 0.884 121 E CA -0.795 55.590 56.400 -0.025 0.000 0.753 121 E CB 1.931 31.628 29.700 -0.005 0.000 1.213 121 E HN 0.178 nan 8.360 nan 0.000 0.432 122 I N 1.803 122.350 120.570 -0.038 0.000 2.412 122 I HA 0.356 4.526 4.170 -0.000 0.000 0.296 122 I C -0.157 175.922 176.117 -0.063 0.000 0.987 122 I CA -1.059 60.220 61.300 -0.035 0.000 1.180 122 I CB 1.263 39.271 38.000 0.015 0.000 1.340 122 I HN 0.250 nan 8.210 nan 0.000 0.455 123 V N 7.138 126.996 119.914 -0.094 0.000 2.419 123 V HA 0.402 4.522 4.120 -0.000 0.000 0.287 123 V C 0.072 176.126 176.094 -0.068 0.000 1.017 123 V CA -0.485 61.731 62.300 -0.141 0.000 0.844 123 V CB 1.708 33.391 31.823 -0.234 0.000 1.011 123 V HN 0.473 nan 8.190 nan 0.000 0.429 124 I N 5.337 125.897 120.570 -0.016 0.000 2.441 124 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 124 I C 0.263 176.415 176.117 0.058 0.000 1.049 124 I CA 0.292 61.628 61.300 0.060 0.000 1.381 124 I CB 1.065 39.142 38.000 0.129 0.000 1.409 124 I HN 0.462 nan 8.210 nan 0.000 0.523 125 M N 6.733 126.365 119.600 0.053 0.000 2.129 125 M HA 0.428 4.908 4.480 -0.000 0.000 0.348 125 M C -0.705 175.645 176.300 0.082 0.000 1.116 125 M CA -0.144 55.206 55.300 0.084 0.000 1.022 125 M CB 0.939 33.568 32.600 0.049 0.000 1.599 125 M HN 0.509 nan 8.290 nan 0.000 0.449 126 E N 1.281 121.544 120.200 0.106 0.000 2.356 126 E HA 0.616 4.966 4.350 -0.000 0.000 0.275 126 E C -0.612 176.037 176.600 0.081 0.000 0.904 126 E CA -0.930 55.525 56.400 0.091 0.000 0.757 126 E CB 2.393 32.153 29.700 0.101 0.000 1.232 126 E HN 0.766 nan 8.360 nan 0.000 0.442 127 G N 0.498 109.333 108.800 0.059 0.000 2.437 127 G HA2 0.480 4.440 3.960 -0.000 0.000 0.319 127 G HA3 0.480 4.440 3.960 -0.000 0.000 0.319 127 G C -0.459 174.469 174.900 0.047 0.000 1.158 127 G CA -0.537 44.593 45.100 0.051 0.000 0.899 127 G HN 0.370 nan 8.290 nan 0.000 0.502 128 S N 1.088 116.812 115.700 0.041 0.000 2.472 128 S HA 0.659 5.129 4.470 -0.000 0.000 0.303 128 S C -2.935 171.675 174.600 0.016 0.000 1.099 128 S CA -1.586 56.627 58.200 0.022 0.000 1.077 128 S CB 2.288 65.490 63.200 0.004 0.000 1.031 128 S HN 0.293 nan 8.310 nan 0.000 0.487 129 P HA 0.378 nan 4.420 nan 0.000 0.264 129 P C -0.812 176.491 177.300 0.004 0.000 1.193 129 P CA 0.173 63.278 63.100 0.008 0.000 0.763 129 P CB 0.454 32.157 31.700 0.006 0.000 0.810 130 A N 3.406 126.230 122.820 0.007 0.000 2.527 130 A HA 0.642 4.962 4.320 -0.000 0.000 0.293 130 A C -0.953 176.634 177.584 0.005 0.000 1.117 130 A CA -0.737 51.304 52.037 0.006 0.000 0.723 130 A CB 1.354 20.362 19.000 0.014 0.000 1.313 130 A HN 0.619 nan 8.150 nan 0.000 0.411 131 N N 0.874 119.577 118.700 0.004 0.000 2.483 131 N HA 0.584 5.324 4.740 -0.000 0.000 0.267 131 N C -0.102 175.411 175.510 0.005 0.000 0.998 131 N CA -0.003 53.050 53.050 0.004 0.000 0.918 131 N CB 2.056 40.544 38.487 0.002 0.000 1.215 131 N HN 1.030 nan 8.380 nan 0.000 0.500 132 G N 1.271 110.074 108.800 0.005 0.000 2.619 132 G HA2 0.426 4.386 3.960 -0.000 0.000 0.146 132 G HA3 0.426 4.386 3.960 -0.000 0.000 0.146 132 G C -1.547 173.356 174.900 0.004 0.000 1.192 132 G CA -0.413 44.692 45.100 0.008 0.000 1.063 132 G HN 0.364 nan 8.290 nan 0.000 0.538 133 I N 1.733 122.305 120.570 0.004 0.000 2.797 133 I HA 0.539 4.709 4.170 -0.000 0.000 0.307 133 I C -2.014 174.109 176.117 0.009 0.000 1.033 133 I CA -1.996 59.311 61.300 0.010 0.000 1.071 133 I CB 1.814 39.818 38.000 0.007 0.000 1.255 133 I HN 0.203 nan 8.210 nan 0.000 0.445 134 P HA 0.022 nan 4.420 nan 0.000 0.266 134 P C 0.606 177.904 177.300 -0.003 0.000 1.186 134 P CA -0.041 63.065 63.100 0.010 0.000 0.767 134 P CB 0.663 32.375 31.700 0.019 0.000 0.820 135 E N 1.167 121.363 120.200 -0.007 0.000 2.031 135 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 135 E C 0.041 176.627 176.600 -0.022 0.000 0.994 135 E CA 1.107 57.498 56.400 -0.014 0.000 0.800 135 E CB 0.222 29.915 29.700 -0.012 0.000 0.752 135 E HN 0.517 nan 8.360 nan 0.000 0.447 136 E N 1.539 121.723 120.200 -0.025 0.000 2.105 136 E HA 0.079 4.429 4.350 -0.000 0.000 0.285 136 E C -0.213 176.360 176.600 -0.045 0.000 1.055 136 E CA -0.170 56.207 56.400 -0.039 0.000 0.843 136 E CB 0.978 30.652 29.700 -0.043 0.000 1.067 136 E HN 0.063 nan 8.360 nan 0.000 0.398 137 R N 4.719 125.189 120.500 -0.050 0.000 2.347 137 R HA 0.176 4.516 4.340 -0.000 0.000 0.304 137 R C -2.100 174.144 176.300 -0.093 0.000 1.072 137 R CA -1.023 55.047 56.100 -0.049 0.000 0.980 137 R CB 0.467 30.744 30.300 -0.040 0.000 0.986 137 R HN 0.203 nan 8.270 nan 0.000 0.448 138 P HA 0.145 nan 4.420 nan 0.000 0.279 138 P C -1.183 175.959 177.300 -0.264 0.000 1.252 138 P CA -0.448 62.492 63.100 -0.265 0.000 0.811 138 P CB 1.394 32.864 31.700 -0.382 0.000 1.035 139 V N 2.521 122.194 119.914 -0.402 0.000 2.531 139 V HA 0.379 4.499 4.120 -0.000 0.000 0.301 139 V C -0.240 175.610 176.094 -0.406 0.000 1.034 139 V CA -0.354 61.770 62.300 -0.294 0.000 0.865 139 V CB 0.927 32.534 31.823 -0.361 0.000 0.995 139 V HN 0.388 nan 8.190 nan 0.000 0.424 140 F N 2.445 122.375 119.950 -0.033 0.000 2.450 140 F HA 0.848 5.375 4.527 -0.000 0.000 0.328 140 F C 0.572 176.433 175.800 0.102 0.000 1.068 140 F CA -0.645 57.369 58.000 0.024 0.000 1.007 140 F CB 1.625 40.648 39.000 0.039 0.000 1.251 140 F HN 0.529 nan 8.300 nan 0.000 0.492 141 A N 0.986 124.002 122.820 0.328 0.000 2.365 141 A HA 0.705 5.025 4.320 -0.000 0.000 0.318 141 A C -1.411 176.330 177.584 0.262 0.000 1.091 141 A CA -0.775 51.450 52.037 0.313 0.000 0.763 141 A CB 1.619 20.831 19.000 0.353 0.000 1.248 141 A HN 0.760 nan 8.150 nan 0.000 0.442 142 V N 1.221 121.258 119.914 0.204 0.000 2.417 142 V HA 0.926 5.046 4.120 -0.000 0.000 0.291 142 V C -0.150 176.033 176.094 0.148 0.000 1.024 142 V CA 0.555 62.948 62.300 0.154 0.000 0.861 142 V CB 0.639 32.525 31.823 0.105 0.000 0.985 142 V HN 2.300 nan 8.190 nan 0.000 0.436 143 A N 4.307 127.212 122.820 0.142 0.000 2.515 143 A HA 0.679 4.999 4.320 -0.000 0.000 0.292 143 A C -0.821 176.808 177.584 0.077 0.000 1.065 143 A CA -0.823 51.286 52.037 0.120 0.000 0.641 143 A CB 0.871 19.985 19.000 0.191 0.000 1.306 143 A HN 0.849 nan 8.150 nan 0.000 0.441 144 E N 0.511 120.736 120.200 0.041 0.000 2.345 144 E HA 0.280 4.630 4.350 -0.000 0.000 0.259 144 E C 0.371 176.975 176.600 0.007 0.000 1.117 144 E CA -0.725 55.688 56.400 0.022 0.000 0.913 144 E CB 0.790 30.495 29.700 0.008 0.000 1.057 144 E HN 0.529 nan 8.360 nan 0.000 0.432 145 K N 0.885 121.289 120.400 0.007 0.000 2.063 145 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 145 K C -0.938 175.648 176.600 -0.023 0.000 1.048 145 K CA 1.494 57.783 56.287 0.004 0.000 0.928 145 K CB -1.058 31.447 32.500 0.007 0.000 0.713 145 K HN 0.324 nan 8.250 nan 0.000 0.442 146 P HA -0.148 nan 4.420 nan 0.000 0.215 146 P C 1.139 178.360 177.300 -0.132 0.000 1.153 146 P CA 1.270 64.330 63.100 -0.067 0.000 0.853 146 P CB 0.074 31.739 31.700 -0.058 0.000 0.788 147 K N -0.655 119.641 120.400 -0.173 0.000 2.155 147 K HA 0.040 4.360 4.320 -0.000 0.000 0.203 147 K C 2.097 178.434 176.600 -0.439 0.000 1.052 147 K CA 0.775 56.830 56.287 -0.388 0.000 0.948 147 K CB -0.819 31.480 32.500 -0.335 0.000 0.728 147 K HN 0.240 nan 8.250 nan 0.000 0.448 148 L N 1.234 122.391 121.223 -0.109 0.000 2.131 148 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 148 L C 1.741 178.642 176.870 0.050 0.000 1.092 148 L CA 1.171 56.054 54.840 0.072 0.000 0.759 148 L CB -0.371 41.751 42.059 0.105 0.000 0.903 148 L HN 0.139 nan 8.230 nan 0.000 0.435 149 D N 0.214 120.597 120.400 -0.029 0.000 2.091 149 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 149 D C 2.095 178.379 176.300 -0.026 0.000 0.980 149 D CA 1.071 55.063 54.000 -0.013 0.000 0.831 149 D CB -0.158 40.626 40.800 -0.027 0.000 0.987 149 D HN 0.259 nan 8.370 nan 0.000 0.460 150 K N 0.264 120.595 120.400 -0.114 0.000 2.089 150 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 150 K C 2.125 178.745 176.600 0.032 0.000 1.048 150 K CA 1.107 57.330 56.287 -0.107 0.000 0.926 150 K CB -0.336 32.021 32.500 -0.239 0.000 0.714 150 K HN 0.095 nan 8.250 nan 0.000 0.448 151 F N 1.676 121.644 119.950 0.030 0.000 2.186 151 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 151 F C 2.379 178.189 175.800 0.017 0.000 1.090 151 F CA 0.656 58.683 58.000 0.045 0.000 1.307 151 F CB -0.725 38.340 39.000 0.109 0.000 1.019 151 F HN -0.035 nan 8.300 nan 0.000 0.489 152 K N 0.814 121.338 120.400 0.206 0.000 2.020 152 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 152 K C 2.051 178.691 176.600 0.067 0.000 1.050 152 K CA 1.861 58.213 56.287 0.108 0.000 0.929 152 K CB -0.063 32.482 32.500 0.076 0.000 0.714 152 K HN 0.120 nan 8.250 nan 0.000 0.443 153 K N -0.240 120.196 120.400 0.059 0.000 2.015 153 K HA -0.210 4.110 4.320 -0.000 0.000 0.216 153 K C 2.121 178.741 176.600 0.034 0.000 1.052 153 K CA 1.676 57.985 56.287 0.036 0.000 0.937 153 K CB -0.391 32.126 32.500 0.027 0.000 0.719 153 K HN 0.242 nan 8.250 nan 0.000 0.446 154 A N 0.083 122.940 122.820 0.063 0.000 2.186 154 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 154 A C 1.747 179.319 177.584 -0.020 0.000 1.159 154 A CA 1.848 53.906 52.037 0.034 0.000 0.680 154 A CB -0.585 18.462 19.000 0.079 0.000 0.787 154 A HN 0.606 nan 8.150 nan 0.000 0.467 155 G N -1.530 107.258 108.800 -0.020 0.000 2.339 155 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.209 155 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.209 155 G C 0.251 175.085 174.900 -0.110 0.000 1.015 155 G CA -0.103 44.958 45.100 -0.066 0.000 0.635 155 G HN 0.490 nan 8.290 nan 0.000 0.499 156 I N 2.590 123.087 120.570 -0.122 0.000 2.648 156 I HA 0.430 4.600 4.170 -0.000 0.000 0.284 156 I C 0.801 176.894 176.117 -0.039 0.000 1.153 156 I CA 0.428 61.624 61.300 -0.174 0.000 1.426 156 I CB 0.911 38.766 38.000 -0.242 0.000 1.381 156 I HN 0.644 nan 8.210 nan 0.000 0.571 157 Q N 6.228 125.994 119.800 -0.056 0.000 2.687 157 Q HA 0.603 4.943 4.340 -0.000 0.000 0.305 157 Q C -2.902 173.249 176.000 0.252 0.000 1.006 157 Q CA -2.221 53.647 55.803 0.108 0.000 0.763 157 Q CB 1.230 30.017 28.738 0.080 0.000 1.506 157 Q HN 0.184 nan 8.270 nan 0.000 0.459 158 P HA 0.037 nan 4.420 nan 0.000 0.265 158 P C -0.841 176.643 177.300 0.307 0.000 1.193 158 P CA 0.478 63.726 63.100 0.247 0.000 0.765 158 P CB 0.396 32.193 31.700 0.163 0.000 0.823 159 A N 2.605 125.562 122.820 0.229 0.000 2.466 159 A HA 0.109 4.429 4.320 -0.000 0.000 0.238 159 A C 0.382 177.950 177.584 -0.028 0.000 1.074 159 A CA 0.229 52.290 52.037 0.039 0.000 0.774 159 A CB -0.252 18.774 19.000 0.045 0.000 1.015 159 A HN 0.518 nan 8.150 nan 0.000 0.498 160 D N 0.385 120.694 120.400 -0.151 0.000 2.493 160 D HA 0.452 5.092 4.640 -0.000 0.000 0.235 160 D C -0.353 175.897 176.300 -0.083 0.000 1.117 160 D CA 0.496 54.437 54.000 -0.098 0.000 0.930 160 D CB 0.085 40.801 40.800 -0.140 0.000 1.010 160 D HN 0.669 nan 8.370 nan 0.000 0.514 161 S N 1.573 117.250 115.700 -0.038 0.000 2.552 161 S HA 0.643 5.113 4.470 -0.000 0.000 0.272 161 S C 0.292 174.888 174.600 -0.007 0.000 1.150 161 S CA -0.227 57.956 58.200 -0.028 0.000 0.849 161 S CB 1.091 64.272 63.200 -0.032 0.000 1.113 161 S HN 0.206 nan 8.310 nan 0.000 0.458 162 A N 1.879 124.695 122.820 -0.006 0.000 1.911 162 A HA 0.527 4.847 4.320 -0.000 0.000 0.212 162 A C 0.951 178.539 177.584 0.006 0.000 1.189 162 A CA 0.944 52.981 52.037 0.001 0.000 0.639 162 A CB -0.775 18.225 19.000 -0.001 0.000 0.839 162 A HN 1.363 nan 8.150 nan 0.000 0.449 163 I N -3.350 117.222 120.570 0.004 0.000 2.892 163 I HA 0.637 4.807 4.170 -0.000 0.000 0.306 163 I C -1.358 174.766 176.117 0.010 0.000 1.078 163 I CA -1.216 60.089 61.300 0.008 0.000 1.032 163 I CB 2.005 40.009 38.000 0.006 0.000 1.229 163 I HN -0.134 nan 8.210 nan 0.000 0.435 164 I N 3.520 124.100 120.570 0.016 0.000 2.382 164 I HA 0.683 4.853 4.170 -0.000 0.000 0.286 164 I C 0.500 176.625 176.117 0.015 0.000 1.002 164 I CA -0.391 60.920 61.300 0.019 0.000 1.135 164 I CB 0.748 38.765 38.000 0.029 0.000 1.288 164 I HN 0.952 nan 8.210 nan 0.000 0.448 165 A N 4.193 127.019 122.820 0.010 0.000 2.869 165 A HA 0.988 5.308 4.320 -0.000 0.000 0.244 165 A C 0.660 178.242 177.584 -0.004 0.000 1.374 165 A CA -0.039 52.000 52.037 0.003 0.000 0.913 165 A CB 0.119 19.119 19.000 0.001 0.000 1.589 165 A HN 1.209 nan 8.150 nan 0.000 0.485 166 G N -2.011 106.780 108.800 -0.015 0.000 2.645 166 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.246 166 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.246 166 G C 0.653 175.501 174.900 -0.088 0.000 1.322 166 G CA 0.284 45.361 45.100 -0.039 0.000 0.898 166 G HN 0.720 nan 8.290 nan 0.000 0.573 167 M N 1.220 120.705 119.600 -0.192 0.000 2.394 167 M HA 0.004 4.484 4.480 -0.000 0.000 0.264 167 M C 2.734 178.908 176.300 -0.210 0.000 1.073 167 M CA 2.143 57.230 55.300 -0.355 0.000 1.111 167 M CB -1.418 30.601 32.600 -0.968 0.000 1.401 167 M HN 0.822 nan 8.290 nan 0.000 0.448 168 G N -0.134 108.620 108.800 -0.075 0.000 2.402 168 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.216 168 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.216 168 G C 1.539 176.446 174.900 0.013 0.000 1.162 168 G CA 0.889 46.005 45.100 0.027 0.000 0.777 168 G HN 0.522 nan 8.290 nan 0.000 0.539 169 G N 0.809 109.608 108.800 -0.001 0.000 2.418 169 G HA2 0.057 4.017 3.960 -0.000 0.000 0.217 169 G HA3 0.057 4.017 3.960 -0.000 0.000 0.217 169 G C 1.750 176.653 174.900 0.004 0.000 1.158 169 G CA 1.376 46.481 45.100 0.008 0.000 0.771 169 G HN 0.562 nan 8.290 nan 0.000 0.545 170 G N 0.864 109.652 108.800 -0.020 0.000 2.402 170 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 170 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 170 G C 1.778 176.656 174.900 -0.035 0.000 1.162 170 G CA 0.760 45.845 45.100 -0.024 0.000 0.777 170 G HN 0.431 nan 8.290 nan 0.000 0.539 171 I N 0.150 120.702 120.570 -0.030 0.000 2.142 171 I HA -0.111 4.059 4.170 -0.000 0.000 0.240 171 I C 2.549 178.676 176.117 0.016 0.000 1.078 171 I CA 0.390 61.692 61.300 0.002 0.000 1.343 171 I CB -0.235 37.798 38.000 0.054 0.000 1.046 171 I HN 0.038 nan 8.210 nan 0.000 0.405 172 L N 0.785 122.023 121.223 0.025 0.000 2.043 172 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 172 L C 2.204 179.087 176.870 0.022 0.000 1.075 172 L CA 1.808 56.665 54.840 0.028 0.000 0.752 172 L CB -1.549 40.531 42.059 0.034 0.000 0.891 172 L HN 0.301 nan 8.230 nan 0.000 0.432 173 N N -0.635 118.076 118.700 0.020 0.000 2.166 173 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 173 N C 1.748 177.267 175.510 0.016 0.000 1.019 173 N CA 0.898 53.964 53.050 0.026 0.000 0.856 173 N CB -0.073 38.440 38.487 0.044 0.000 0.993 173 N HN 0.400 nan 8.380 nan 0.000 0.426 174 E N 0.300 120.496 120.200 -0.007 0.000 2.051 174 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 174 E C 2.145 178.743 176.600 -0.002 0.000 0.991 174 E CA 0.657 57.045 56.400 -0.020 0.000 0.799 174 E CB -0.468 29.201 29.700 -0.052 0.000 0.748 174 E HN 0.338 nan 8.360 nan 0.000 0.449 175 C N 0.882 120.186 119.300 0.005 0.000 2.413 175 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 175 C C 2.658 177.655 174.990 0.011 0.000 1.265 175 C CA 0.236 59.260 59.018 0.010 0.000 1.752 175 C CB -0.947 26.803 27.740 0.016 0.000 1.998 175 C HN 0.312 nan 8.230 nan 0.000 0.489 176 L N 0.418 121.650 121.223 0.015 0.000 1.988 176 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 176 L C 2.638 179.517 176.870 0.015 0.000 1.071 176 L CA 1.741 56.591 54.840 0.016 0.000 0.744 176 L CB -1.593 40.478 42.059 0.021 0.000 0.893 176 L HN 0.149 nan 8.230 nan 0.000 0.433 177 V N -0.256 119.669 119.914 0.017 0.000 2.332 177 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 177 V C 2.502 178.602 176.094 0.011 0.000 1.055 177 V CA 1.576 63.886 62.300 0.018 0.000 1.038 177 V CB -0.682 31.157 31.823 0.027 0.000 0.651 177 V HN 0.418 nan 8.190 nan 0.000 0.450 178 R N -0.090 120.413 120.500 0.006 0.000 2.316 178 R HA 0.011 4.351 4.340 -0.000 0.000 0.202 178 R C 0.651 176.951 176.300 0.000 0.000 1.029 178 R CA 0.096 56.196 56.100 0.001 0.000 1.018 178 R CB -0.108 30.190 30.300 -0.004 0.000 0.888 178 R HN 0.313 nan 8.270 nan 0.000 0.471 179 K N 0.395 120.797 120.400 0.003 0.000 3.096 179 K HA -0.202 4.118 4.320 -0.000 0.000 0.266 179 K C -0.669 175.932 176.600 0.000 0.000 1.043 179 K CA 0.863 57.152 56.287 0.002 0.000 0.758 179 K CB -1.574 30.927 32.500 0.001 0.000 1.260 179 K HN 0.281 nan 8.250 nan 0.000 0.481 180 I N 0.315 120.886 120.570 0.001 0.000 2.607 180 I HA 0.110 4.280 4.170 -0.000 0.000 0.305 180 I C 0.924 177.044 176.117 0.006 0.000 0.995 180 I CA -0.661 60.639 61.300 0.000 0.000 1.148 180 I CB 1.728 39.726 38.000 -0.003 0.000 1.323 180 I HN -0.111 nan 8.210 nan 0.000 0.461 181 T N 3.610 118.169 114.554 0.009 0.000 2.834 181 T HA 0.432 4.782 4.350 -0.000 0.000 0.298 181 T C 0.125 174.835 174.700 0.018 0.000 0.966 181 T CA -0.303 61.807 62.100 0.017 0.000 1.141 181 T CB 0.426 69.310 68.868 0.026 0.000 0.905 181 T HN 0.820 nan 8.240 nan 0.000 0.535 182 G N 3.662 112.476 108.800 0.023 0.000 2.719 182 G HA2 0.647 4.607 3.960 -0.000 0.000 0.298 182 G HA3 0.647 4.607 3.960 -0.000 0.000 0.298 182 G C -1.264 173.654 174.900 0.030 0.000 1.433 182 G CA -0.766 44.347 45.100 0.021 0.000 1.034 182 G HN 0.664 nan 8.290 nan 0.000 0.517 183 L N -0.968 120.262 121.223 0.012 0.000 2.502 183 L HA 0.972 5.312 4.340 -0.000 0.000 0.253 183 L C -1.070 175.767 176.870 -0.054 0.000 1.070 183 L CA -1.206 53.642 54.840 0.013 0.000 0.871 183 L CB 1.149 43.253 42.059 0.076 0.000 1.487 183 L HN 0.608 nan 8.230 nan 0.000 0.408 184 S N 0.022 115.695 115.700 -0.045 0.000 2.548 184 S HA 0.829 5.299 4.470 -0.000 0.000 0.276 184 S C -1.848 172.785 174.600 0.054 0.000 1.129 184 S CA -0.243 57.944 58.200 -0.020 0.000 0.931 184 S CB 1.129 64.369 63.200 0.066 0.000 1.068 184 S HN 0.409 nan 8.310 nan 0.000 0.480 185 F N 3.915 123.892 119.950 0.044 0.000 2.426 185 F HA 0.638 5.165 4.527 -0.000 0.000 0.348 185 F C -0.247 175.577 175.800 0.041 0.000 1.124 185 F CA -1.268 56.735 58.000 0.005 0.000 1.008 185 F CB 1.210 40.190 39.000 -0.034 0.000 1.139 185 F HN 0.375 nan 8.300 nan 0.000 0.452 186 I N 1.790 122.523 120.570 0.271 0.000 2.603 186 I HA 0.616 4.786 4.170 -0.000 0.000 0.300 186 I C 0.014 176.250 176.117 0.199 0.000 1.017 186 I CA -0.445 60.974 61.300 0.199 0.000 1.098 186 I CB 2.308 40.413 38.000 0.174 0.000 1.279 186 I HN 0.436 nan 8.210 nan 0.000 0.437 187 T N 5.179 119.818 114.554 0.143 0.000 2.993 187 T HA 0.507 4.857 4.350 -0.000 0.000 0.312 187 T C -2.902 171.859 174.700 0.102 0.000 1.115 187 T CA -1.680 60.496 62.100 0.127 0.000 1.027 187 T CB 1.705 70.594 68.868 0.034 0.000 1.116 187 T HN 0.283 nan 8.240 nan 0.000 0.464 188 P HA 0.229 nan 4.420 nan 0.000 0.265 188 P C -0.642 176.682 177.300 0.040 0.000 1.193 188 P CA 0.156 63.297 63.100 0.069 0.000 0.765 188 P CB 0.566 32.314 31.700 0.080 0.000 0.823 189 T N -0.081 114.488 114.554 0.026 0.000 2.912 189 T HA 0.375 4.725 4.350 -0.000 0.000 0.299 189 T C -0.523 174.183 174.700 0.009 0.000 1.052 189 T CA -0.688 61.420 62.100 0.013 0.000 0.996 189 T CB 0.948 69.822 68.868 0.010 0.000 1.070 189 T HN 0.295 nan 8.240 nan 0.000 0.465 190 S N 3.964 119.666 115.700 0.003 0.000 2.481 190 S HA 0.232 4.702 4.470 -0.000 0.000 0.276 190 S C 1.649 176.250 174.600 0.002 0.000 1.247 190 S CA -0.355 57.846 58.200 0.002 0.000 1.053 190 S CB 0.131 63.329 63.200 -0.002 0.000 0.925 190 S HN 0.651 nan 8.310 nan 0.000 0.491 191 V N 4.242 124.159 119.914 0.004 0.000 2.250 191 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 191 V C 2.228 178.324 176.094 0.003 0.000 1.060 191 V CA 2.414 64.717 62.300 0.005 0.000 1.030 191 V CB -0.863 30.963 31.823 0.005 0.000 0.643 191 V HN 0.802 nan 8.190 nan 0.000 0.445 192 D N -0.188 120.213 120.400 0.002 0.000 2.097 192 D HA 0.061 4.701 4.640 -0.000 0.000 0.197 192 D C 0.951 177.251 176.300 -0.001 0.000 0.984 192 D CA 1.395 55.396 54.000 0.001 0.000 0.826 192 D CB -0.036 40.764 40.800 0.000 0.000 0.973 192 D HN 0.609 nan 8.370 nan 0.000 0.460 193 I N -1.630 118.938 120.570 -0.003 0.000 2.797 193 I HA 0.455 4.625 4.170 -0.000 0.000 0.307 193 I C -2.676 173.435 176.117 -0.010 0.000 1.033 193 I CA -2.525 58.771 61.300 -0.006 0.000 1.071 193 I CB 2.195 40.191 38.000 -0.008 0.000 1.255 193 I HN -0.323 nan 8.210 nan 0.000 0.445 194 P HA 0.027 nan 4.420 nan 0.000 0.264 194 P C -1.031 176.256 177.300 -0.022 0.000 1.179 194 P CA 0.447 63.536 63.100 -0.019 0.000 0.763 194 P CB 0.243 31.930 31.700 -0.022 0.000 0.806 195 D N 3.061 123.445 120.400 -0.027 0.000 2.772 195 D HA 0.140 4.780 4.640 -0.000 0.000 0.326 195 D C -1.603 174.670 176.300 -0.044 0.000 1.207 195 D CA -1.795 52.187 54.000 -0.030 0.000 0.777 195 D CB 0.363 41.152 40.800 -0.019 0.000 1.169 195 D HN 0.120 nan 8.370 nan 0.000 0.506 196 P HA -0.066 nan 4.420 nan 0.000 0.221 196 P C 1.453 178.698 177.300 -0.092 0.000 1.145 196 P CA 0.644 63.692 63.100 -0.087 0.000 0.795 196 P CB 0.311 31.954 31.700 -0.096 0.000 0.775 197 G N 0.515 109.273 108.800 -0.069 0.000 2.443 197 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 197 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 197 G C 1.786 176.649 174.900 -0.062 0.000 1.131 197 G CA 0.817 45.877 45.100 -0.066 0.000 0.775 197 G HN 0.352 nan 8.290 nan 0.000 0.547 198 A N 0.422 123.213 122.820 -0.049 0.000 1.865 198 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 198 A C 2.605 180.160 177.584 -0.048 0.000 1.191 198 A CA 2.045 54.060 52.037 -0.037 0.000 0.623 198 A CB -0.767 18.220 19.000 -0.021 0.000 0.826 198 A HN 0.274 nan 8.150 nan 0.000 0.444 199 V N -0.353 119.522 119.914 -0.064 0.000 2.343 199 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 199 V C 2.463 178.503 176.094 -0.091 0.000 1.051 199 V CA 1.812 64.067 62.300 -0.075 0.000 1.036 199 V CB -0.848 30.908 31.823 -0.111 0.000 0.654 199 V HN 0.573 nan 8.190 nan 0.000 0.451 200 L N 0.134 121.289 121.223 -0.114 0.000 2.187 200 L HA -0.126 4.214 4.340 -0.000 0.000 0.213 200 L C 2.342 179.163 176.870 -0.082 0.000 1.100 200 L CA 1.932 56.709 54.840 -0.105 0.000 0.765 200 L CB -0.550 41.446 42.059 -0.105 0.000 0.904 200 L HN 0.277 nan 8.230 nan 0.000 0.437 201 S N -0.862 114.789 115.700 -0.082 0.000 2.395 201 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 201 S C 1.828 176.353 174.600 -0.124 0.000 1.027 201 S CA 1.039 59.178 58.200 -0.102 0.000 0.965 201 S CB -0.208 62.933 63.200 -0.098 0.000 0.812 201 S HN 0.340 nan 8.310 nan 0.000 0.482 202 I N 1.866 122.386 120.570 -0.083 0.000 2.252 202 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 202 I C 1.822 177.914 176.117 -0.041 0.000 1.102 202 I CA 0.790 62.050 61.300 -0.068 0.000 1.385 202 I CB -0.400 37.609 38.000 0.016 0.000 1.064 202 I HN 0.196 nan 8.210 nan 0.000 0.414 203 I N 0.453 121.019 120.570 -0.007 0.000 2.099 203 I HA -0.290 3.880 4.170 -0.000 0.000 0.239 203 I C 2.474 178.592 176.117 0.002 0.000 1.066 203 I CA 1.556 62.876 61.300 0.034 0.000 1.324 203 I CB -1.505 36.529 38.000 0.058 0.000 1.037 203 I HN 0.339 nan 8.210 nan 0.000 0.401 204 E N 0.811 120.986 120.200 -0.042 0.000 2.070 204 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 204 E C 2.298 178.838 176.600 -0.100 0.000 1.004 204 E CA 1.649 58.014 56.400 -0.059 0.000 0.805 204 E CB -0.244 29.407 29.700 -0.081 0.000 0.744 204 E HN 0.528 nan 8.360 nan 0.000 0.451 205 A N 1.062 123.756 122.820 -0.209 0.000 1.865 205 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 205 A C 2.219 179.720 177.584 -0.138 0.000 1.191 205 A CA 1.463 53.268 52.037 -0.385 0.000 0.623 205 A CB -0.690 17.773 19.000 -0.895 0.000 0.826 205 A HN 0.164 nan 8.150 nan 0.000 0.444 206 I N -0.018 120.585 120.570 0.056 0.000 2.226 206 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 206 I C 2.193 178.454 176.117 0.241 0.000 1.100 206 I CA 1.183 62.678 61.300 0.325 0.000 1.374 206 I CB -0.362 37.804 38.000 0.276 0.000 1.057 206 I HN 0.290 nan 8.210 nan 0.000 0.413 207 N N 0.867 119.638 118.700 0.119 0.000 2.149 207 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 207 N C 1.805 177.361 175.510 0.075 0.000 1.019 207 N CA 1.344 54.449 53.050 0.092 0.000 0.857 207 N CB -0.156 38.361 38.487 0.051 0.000 0.997 207 N HN 0.349 nan 8.380 nan 0.000 0.426 208 K N 0.110 120.536 120.400 0.042 0.000 2.323 208 K HA 0.246 4.566 4.320 -0.000 0.000 0.197 208 K C 1.334 177.942 176.600 0.014 0.000 1.043 208 K CA 0.720 57.016 56.287 0.014 0.000 0.997 208 K CB 0.128 32.613 32.500 -0.025 0.000 0.807 208 K HN 0.001 nan 8.250 nan 0.000 0.497 209 A N -0.696 122.143 122.820 0.031 0.000 2.220 209 A HA 0.207 4.527 4.320 -0.000 0.000 0.211 209 A C 0.485 177.776 177.584 -0.488 0.000 1.176 209 A CA 0.201 52.171 52.037 -0.112 0.000 0.834 209 A CB -0.108 18.928 19.000 0.059 0.000 0.868 209 A HN 0.374 nan 8.150 nan 0.000 0.488 210 Y N -1.348 119.040 120.300 0.146 0.000 2.666 210 Y HA 0.258 4.808 4.550 -0.000 0.000 0.260 210 Y C 0.625 176.570 175.900 0.076 0.000 1.089 210 Y CA -0.449 57.717 58.100 0.109 0.000 1.246 210 Y CB -0.219 38.308 38.460 0.111 0.000 1.353 210 Y HN 0.472 nan 8.280 nan 0.000 0.558 211 N N 1.558 120.350 118.700 0.154 0.000 2.721 211 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 211 N C -0.548 175.027 175.510 0.109 0.000 1.072 211 N CA -0.120 52.991 53.050 0.102 0.000 0.710 211 N CB -0.734 37.795 38.487 0.070 0.000 0.993 211 N HN 0.301 nan 8.380 nan 0.000 0.547 212 L N -0.187 121.114 121.223 0.130 0.000 2.505 212 L HA 0.287 4.627 4.340 -0.000 0.000 0.226 212 L C 0.763 177.674 176.870 0.069 0.000 1.211 212 L CA -0.001 54.895 54.840 0.092 0.000 0.828 212 L CB 0.258 42.370 42.059 0.088 0.000 1.331 212 L HN 0.103 nan 8.230 nan 0.000 0.513 213 K N 1.264 121.692 120.400 0.047 0.000 3.098 213 K HA 0.404 4.724 4.320 -0.000 0.000 0.170 213 K C -1.430 175.188 176.600 0.030 0.000 1.106 213 K CA -0.255 56.055 56.287 0.038 0.000 0.864 213 K CB 0.671 33.189 32.500 0.031 0.000 1.047 213 K HN 0.286 nan 8.250 nan 0.000 0.609 214 I N 1.261 121.855 120.570 0.040 0.000 2.371 214 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 214 I C 1.338 177.498 176.117 0.071 0.000 1.028 214 I CA -0.322 61.000 61.300 0.036 0.000 1.345 214 I CB 1.025 39.058 38.000 0.055 0.000 1.407 214 I HN 0.169 nan 8.210 nan 0.000 0.501 215 K N 2.604 123.041 120.400 0.062 0.000 2.025 215 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 215 K C 1.428 178.093 176.600 0.108 0.000 1.049 215 K CA 1.998 58.329 56.287 0.073 0.000 0.933 215 K CB -0.079 32.448 32.500 0.046 0.000 0.714 215 K HN 1.039 nan 8.250 nan 0.000 0.438 216 T N -2.495 112.180 114.554 0.202 0.000 7.880 216 T HA -0.209 4.141 4.350 -0.000 0.000 0.303 216 T C -0.391 174.343 174.700 0.055 0.000 2.087 216 T CA 1.101 63.272 62.100 0.119 0.000 3.396 216 T CB -2.337 66.559 68.868 0.047 0.000 1.703 216 T HN 0.275 nan 8.240 nan 0.000 0.997 217 D N 2.747 123.186 120.400 0.065 0.000 2.423 217 D HA 0.566 5.206 4.640 -0.000 0.000 0.238 217 D C 1.342 177.683 176.300 0.068 0.000 1.142 217 D CA 0.216 54.241 54.000 0.042 0.000 0.884 217 D CB 0.243 41.065 40.800 0.036 0.000 1.199 217 D HN 0.425 nan 8.370 nan 0.000 0.438 218 L N -0.442 120.804 121.223 0.037 0.000 5.081 218 L HA -0.250 4.090 4.340 -0.000 0.000 0.423 218 L C 1.193 178.079 176.870 0.027 0.000 1.019 218 L CA 0.610 55.482 54.840 0.053 0.000 1.223 218 L CB -1.638 40.481 42.059 0.100 0.000 1.940 218 L HN 0.633 nan 8.230 nan 0.000 0.675 219 L N -0.291 120.879 121.223 -0.088 0.000 1.973 219 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 219 L C 2.381 179.088 176.870 -0.272 0.000 1.073 219 L CA 2.050 56.644 54.840 -0.411 0.000 0.746 219 L CB 0.021 41.764 42.059 -0.526 0.000 0.891 219 L HN 0.285 nan 8.230 nan 0.000 0.433 220 E N 0.090 120.189 120.200 -0.169 0.000 2.086 220 E HA -0.271 4.079 4.350 -0.000 0.000 0.200 220 E C 2.143 178.694 176.600 -0.081 0.000 1.012 220 E CA 1.692 58.023 56.400 -0.115 0.000 0.812 220 E CB -0.107 29.546 29.700 -0.079 0.000 0.743 220 E HN 0.426 nan 8.360 nan 0.000 0.453 221 E N 0.202 120.369 120.200 -0.055 0.000 2.038 221 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 221 E C 2.180 178.767 176.600 -0.021 0.000 1.000 221 E CA 1.292 57.675 56.400 -0.028 0.000 0.803 221 E CB -0.217 29.478 29.700 -0.009 0.000 0.750 221 E HN 0.457 nan 8.360 nan 0.000 0.448 222 Q N 0.006 119.800 119.800 -0.009 0.000 2.083 222 Q HA -0.060 4.280 4.340 -0.000 0.000 0.198 222 Q C 2.378 178.376 176.000 -0.004 0.000 0.969 222 Q CA 1.009 56.828 55.803 0.027 0.000 0.838 222 Q CB 0.093 28.911 28.738 0.133 0.000 0.900 222 Q HN 0.096 nan 8.270 nan 0.000 0.436 223 V N 1.382 121.250 119.914 -0.076 0.000 2.490 223 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 223 V C 2.100 178.160 176.094 -0.056 0.000 1.061 223 V CA 1.571 63.819 62.300 -0.087 0.000 1.064 223 V CB -0.413 31.307 31.823 -0.171 0.000 0.670 223 V HN 0.271 nan 8.190 nan 0.000 0.461 224 K N 0.010 120.379 120.400 -0.053 0.000 2.097 224 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 224 K C 2.296 178.881 176.600 -0.024 0.000 1.050 224 K CA 1.375 57.640 56.287 -0.037 0.000 0.938 224 K CB -0.293 32.187 32.500 -0.035 0.000 0.718 224 K HN 0.485 nan 8.250 nan 0.000 0.442 225 A N 1.193 124.002 122.820 -0.019 0.000 1.898 225 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 225 A C 2.060 179.635 177.584 -0.014 0.000 1.181 225 A CA 1.092 53.121 52.037 -0.014 0.000 0.620 225 A CB -0.467 18.528 19.000 -0.008 0.000 0.819 225 A HN 0.180 nan 8.150 nan 0.000 0.442 226 L N -0.729 120.487 121.223 -0.011 0.000 2.141 226 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 226 L C 2.300 179.161 176.870 -0.015 0.000 1.094 226 L CA 1.702 56.536 54.840 -0.011 0.000 0.763 226 L CB -0.349 41.708 42.059 -0.003 0.000 0.908 226 L HN 0.536 nan 8.230 nan 0.000 0.437 227 D N -0.235 120.154 120.400 -0.018 0.000 2.144 227 D HA -0.199 4.441 4.640 -0.000 0.000 0.200 227 D C 1.985 178.278 176.300 -0.012 0.000 0.978 227 D CA 1.072 55.062 54.000 -0.017 0.000 0.833 227 D CB 0.209 40.996 40.800 -0.021 0.000 0.961 227 D HN 0.341 nan 8.370 nan 0.000 0.470 228 E N 0.098 120.290 120.200 -0.013 0.000 2.077 228 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 228 E C 2.275 178.869 176.600 -0.010 0.000 0.989 228 E CA 0.772 57.166 56.400 -0.011 0.000 0.800 228 E CB -0.310 29.383 29.700 -0.013 0.000 0.746 228 E HN 0.499 nan 8.360 nan 0.000 0.452 229 Q N 0.279 120.070 119.800 -0.015 0.000 2.030 229 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 229 Q C 2.196 178.191 176.000 -0.008 0.000 0.986 229 Q CA 1.220 57.013 55.803 -0.016 0.000 0.843 229 Q CB -0.102 28.622 28.738 -0.023 0.000 0.904 229 Q HN 0.222 nan 8.270 nan 0.000 0.420 230 I N 0.949 121.515 120.570 -0.008 0.000 2.493 230 I HA -0.201 3.969 4.170 -0.000 0.000 0.254 230 I C 2.099 178.219 176.117 0.006 0.000 1.160 230 I CA 1.245 62.542 61.300 -0.004 0.000 1.445 230 I CB -0.712 37.282 38.000 -0.009 0.000 1.086 230 I HN 0.127 nan 8.210 nan 0.000 0.433 231 K N 1.016 121.420 120.400 0.006 0.000 2.025 231 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 231 K C 2.036 178.649 176.600 0.021 0.000 1.049 231 K CA 1.120 57.414 56.287 0.013 0.000 0.933 231 K CB 0.080 32.585 32.500 0.008 0.000 0.714 231 K HN 0.243 nan 8.250 nan 0.000 0.438 232 K N 0.507 120.917 120.400 0.016 0.000 2.044 232 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 232 K C 2.224 178.848 176.600 0.039 0.000 1.049 232 K CA 1.645 57.945 56.287 0.022 0.000 0.927 232 K CB -0.256 32.251 32.500 0.012 0.000 0.713 232 K HN 0.232 nan 8.250 nan 0.000 0.443 233 I N 0.965 121.558 120.570 0.038 0.000 2.233 233 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 233 I C 2.351 178.521 176.117 0.089 0.000 1.093 233 I CA 1.062 62.396 61.300 0.056 0.000 1.380 233 I CB -0.296 37.722 38.000 0.029 0.000 1.067 233 I HN 0.196 nan 8.210 nan 0.000 0.413 234 E N 0.751 120.993 120.200 0.070 0.000 2.065 234 E HA -0.337 4.013 4.350 -0.000 0.000 0.201 234 E C 2.059 178.727 176.600 0.113 0.000 1.016 234 E CA 1.980 58.440 56.400 0.099 0.000 0.818 234 E CB -0.096 29.640 29.700 0.061 0.000 0.749 234 E HN 0.362 nan 8.360 nan 0.000 0.453 235 E N 0.461 120.705 120.200 0.073 0.000 2.070 235 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 235 E C 2.050 178.688 176.600 0.063 0.000 1.004 235 E CA 1.669 58.103 56.400 0.057 0.000 0.805 235 E CB 0.065 29.788 29.700 0.039 0.000 0.744 235 E HN 0.246 nan 8.360 nan 0.000 0.451 236 Q N -1.584 118.265 119.800 0.082 0.000 2.245 236 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 236 Q C 1.710 177.774 176.000 0.108 0.000 0.955 236 Q CA 0.889 56.740 55.803 0.080 0.000 0.870 236 Q CB -0.058 28.729 28.738 0.082 0.000 0.945 236 Q HN 0.386 nan 8.270 nan 0.000 0.461 237 Y N 1.531 121.842 120.300 0.019 0.000 2.263 237 Y HA -0.127 4.423 4.550 -0.000 0.000 0.292 237 Y C 2.124 178.035 175.900 0.019 0.000 1.130 237 Y CA 1.224 59.336 58.100 0.020 0.000 1.179 237 Y CB 0.191 38.663 38.460 0.021 0.000 0.998 237 Y HN -0.159 nan 8.280 nan 0.000 0.532 238 K N 0.478 120.871 120.400 -0.012 0.000 2.026 238 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 238 K C 1.896 178.436 176.600 -0.101 0.000 1.048 238 K CA 1.900 58.142 56.287 -0.075 0.000 0.929 238 K CB -0.131 32.372 32.500 0.005 0.000 0.713 238 K HN 0.470 nan 8.250 nan 0.000 0.439 239 E N 0.616 120.785 120.200 -0.052 0.000 2.160 239 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 239 E C 1.930 178.486 176.600 -0.074 0.000 0.991 239 E CA 0.919 57.291 56.400 -0.046 0.000 0.810 239 E CB -0.055 29.636 29.700 -0.014 0.000 0.742 239 E HN 0.123 nan 8.360 nan 0.000 0.466 240 L N 1.128 122.283 121.223 -0.112 0.000 2.044 240 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 240 L C 2.114 178.882 176.870 -0.170 0.000 1.075 240 L CA 1.749 56.516 54.840 -0.122 0.000 0.747 240 L CB -0.351 41.641 42.059 -0.111 0.000 0.903 240 L HN 0.035 nan 8.230 nan 0.000 0.435 241 Q N -0.561 119.064 119.800 -0.292 0.000 2.096 241 Q HA -0.284 4.056 4.340 -0.000 0.000 0.204 241 Q C 2.131 178.055 176.000 -0.125 0.000 0.982 241 Q CA 1.923 57.581 55.803 -0.242 0.000 0.850 241 Q CB -0.140 28.410 28.738 -0.312 0.000 0.901 241 Q HN 0.535 nan 8.270 nan 0.000 0.422 242 E N 1.088 121.226 120.200 -0.104 0.000 2.021 242 E HA -0.194 4.156 4.350 -0.000 0.000 0.200 242 E C 1.780 178.351 176.600 -0.048 0.000 1.015 242 E CA 1.528 57.891 56.400 -0.061 0.000 0.824 242 E CB 0.018 29.689 29.700 -0.048 0.000 0.762 242 E HN 0.165 nan 8.360 nan 0.000 0.454 243 K N -0.035 120.336 120.400 -0.048 0.000 2.089 243 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 243 K C 2.311 178.893 176.600 -0.030 0.000 1.048 243 K CA 1.762 58.029 56.287 -0.034 0.000 0.926 243 K CB -0.195 32.286 32.500 -0.031 0.000 0.714 243 K HN 0.245 nan 8.250 nan 0.000 0.448 244 Q N 0.652 120.428 119.800 -0.040 0.000 2.297 244 Q HA -0.164 4.176 4.340 -0.000 0.000 0.208 244 Q C 1.482 177.471 176.000 -0.019 0.000 0.981 244 Q CA 1.213 56.999 55.803 -0.029 0.000 0.876 244 Q CB -0.055 28.661 28.738 -0.037 0.000 0.921 244 Q HN 0.266 nan 8.270 nan 0.000 0.446 245 K N 0.359 120.746 120.400 -0.021 0.000 2.520 245 K HA -0.108 4.212 4.320 -0.000 0.000 0.197 245 K C 0.226 176.821 176.600 -0.009 0.000 1.043 245 K CA 0.650 56.928 56.287 -0.014 0.000 0.944 245 K CB 0.132 32.622 32.500 -0.015 0.000 0.770 245 K HN 0.150 nan 8.250 nan 0.000 0.480 246 E N 0.000 120.195 120.200 -0.009 0.000 2.725 246 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 246 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 246 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440