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 2qrz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQTIKCVVVG DGAVGKTCLL ISYTTNKFPS EYVPTVFDNY AVTVMIGGEP DATA SEQUENCE YTLGLFDTAG QEDYDRLRPL SYPQTDVFLV CFSVVSPSSF ENVKEKWVPE DATA SEQUENCE ITHHcPKTPF LLVGTQIDLR DDPSTIEKLA KNKQKPITPE TAEKLARDLK DATA SEQUENCE AVKYVECSAL TQKGLKNVFD EAILAALEPP EPKKSRRcV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.197 176.300 -0.172 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 Q N 2.389 121.987 119.800 -0.336 0.000 2.337 2 Q HA 0.460 4.800 4.340 0.000 0.000 0.270 2 Q C -0.304 175.548 176.000 -0.246 0.000 1.002 2 Q CA 0.686 56.236 55.803 -0.421 0.000 0.888 2 Q CB 1.117 29.252 28.738 -1.005 0.000 1.222 2 Q HN 0.810 nan 8.270 nan 0.000 0.400 3 T N -0.803 113.714 114.554 -0.062 0.000 2.906 3 T HA 0.819 5.169 4.350 0.000 0.000 0.295 3 T C -0.128 174.646 174.700 0.123 0.000 1.061 3 T CA -0.767 61.367 62.100 0.056 0.000 1.000 3 T CB 1.061 69.957 68.868 0.047 0.000 1.103 3 T HN 0.412 nan 8.240 nan 0.000 0.486 4 I N 1.482 122.147 120.570 0.158 0.000 2.498 4 I HA 0.486 4.656 4.170 0.000 0.000 0.290 4 I C -0.408 175.789 176.117 0.134 0.000 1.032 4 I CA -0.935 60.449 61.300 0.139 0.000 1.073 4 I CB 2.380 40.475 38.000 0.159 0.000 1.251 4 I HN 0.650 nan 8.210 nan 0.000 0.426 5 K N 5.765 126.212 120.400 0.078 0.000 2.274 5 K HA 0.582 4.902 4.320 0.000 0.000 0.262 5 K C -1.458 175.157 176.600 0.026 0.000 0.961 5 K CA -0.408 55.929 56.287 0.083 0.000 0.833 5 K CB 1.728 34.180 32.500 -0.079 0.000 1.102 5 K HN 0.714 nan 8.250 nan 0.000 0.436 6 C N 4.924 124.314 119.300 0.150 0.000 2.396 6 C HA 0.642 5.102 4.460 0.000 0.000 0.321 6 C C -1.045 174.038 174.990 0.156 0.000 1.233 6 C CA -0.426 58.642 59.018 0.085 0.000 1.440 6 C CB 0.509 28.348 27.740 0.165 0.000 2.110 6 C HN 0.611 nan 8.230 nan 0.000 0.473 7 V N 6.669 126.566 119.914 -0.029 0.000 2.459 7 V HA 0.516 4.636 4.120 0.000 0.000 0.295 7 V C -0.207 176.004 176.094 0.194 0.000 1.029 7 V CA -0.426 61.939 62.300 0.108 0.000 0.874 7 V CB 1.799 33.605 31.823 -0.028 0.000 0.985 7 V HN 0.733 nan 8.190 nan 0.000 0.438 8 V N 5.874 125.913 119.914 0.209 0.000 2.370 8 V HA 0.602 4.722 4.120 0.000 0.000 0.283 8 V C -0.039 176.088 176.094 0.055 0.000 1.023 8 V CA -0.454 61.923 62.300 0.128 0.000 0.857 8 V CB 1.481 33.378 31.823 0.124 0.000 0.985 8 V HN 0.746 nan 8.190 nan 0.000 0.443 9 V N 1.859 121.726 119.914 -0.078 0.000 2.960 9 V HA 1.161 5.281 4.120 0.000 0.000 0.315 9 V C 0.086 175.740 176.094 -0.732 0.000 1.087 9 V CA -0.162 61.912 62.300 -0.376 0.000 0.982 9 V CB 1.591 33.221 31.823 -0.322 0.000 1.039 9 V HN 1.399 nan 8.190 nan 0.000 0.437 10 G N 0.895 108.846 108.800 -1.416 0.000 2.350 10 G HA2 0.338 4.298 3.960 0.000 0.000 0.305 10 G HA3 0.338 4.298 3.960 0.000 0.000 0.305 10 G C -1.631 172.898 174.900 -0.619 0.000 1.479 10 G CA -0.693 43.647 45.100 -1.267 0.000 0.949 10 G HN 0.902 nan 8.290 nan 0.000 0.651 11 D N -0.307 120.078 120.400 -0.025 0.000 2.364 11 D HA 0.444 5.084 4.640 0.000 0.000 0.236 11 D C 1.355 177.751 176.300 0.160 0.000 1.221 11 D CA 1.261 55.437 54.000 0.294 0.000 0.891 11 D CB 0.443 41.444 40.800 0.335 0.000 1.190 11 D HN 0.724 nan 8.370 nan 0.000 0.449 12 G N -1.035 107.882 108.800 0.196 0.000 2.544 12 G HA2 0.389 4.349 3.960 0.000 0.000 0.242 12 G HA3 0.389 4.349 3.960 0.000 0.000 0.242 12 G C 0.614 175.586 174.900 0.121 0.000 1.247 12 G CA 0.167 45.358 45.100 0.152 0.000 0.840 12 G HN 0.898 nan 8.290 nan 0.000 0.578 13 A N 0.313 123.190 122.820 0.094 0.000 3.172 13 A HA -0.189 4.131 4.320 0.000 0.000 0.263 13 A C 1.765 179.394 177.584 0.074 0.000 1.215 13 A CA 1.343 53.426 52.037 0.078 0.000 1.065 13 A CB -1.822 17.229 19.000 0.084 0.000 1.148 13 A HN 1.262 nan 8.150 nan 0.000 0.904 14 V N -1.325 118.629 119.914 0.067 0.000 2.788 14 V HA 0.360 4.480 4.120 0.000 0.000 0.251 14 V C 2.161 178.270 176.094 0.026 0.000 1.068 14 V CA 2.085 64.414 62.300 0.049 0.000 1.090 14 V CB -0.096 31.745 31.823 0.029 0.000 0.710 14 V HN 2.326 nan 8.190 nan 0.000 0.467 15 G N -0.077 108.743 108.800 0.034 0.000 2.141 15 G HA2 -0.205 3.755 3.960 0.000 0.000 0.164 15 G HA3 -0.205 3.755 3.960 0.000 0.000 0.164 15 G C 0.688 175.609 174.900 0.034 0.000 1.009 15 G CA 0.372 45.498 45.100 0.044 0.000 0.677 15 G HN 0.397 nan 8.290 nan 0.000 0.508 16 K N -0.282 120.133 120.400 0.024 0.000 2.009 16 K HA -0.096 4.224 4.320 0.000 0.000 0.210 16 K C 2.554 179.184 176.600 0.050 0.000 1.049 16 K CA 1.981 58.288 56.287 0.033 0.000 0.929 16 K CB -0.340 32.178 32.500 0.031 0.000 0.714 16 K HN 0.329 nan 8.250 nan 0.000 0.440 17 T N 0.995 115.572 114.554 0.039 0.000 2.708 17 T HA -0.152 4.199 4.350 0.000 0.000 0.266 17 T C 2.183 176.854 174.700 -0.048 0.000 1.037 17 T CA 1.230 63.336 62.100 0.011 0.000 1.146 17 T CB -0.428 68.431 68.868 -0.015 0.000 0.865 17 T HN 0.301 nan 8.240 nan 0.000 0.435 18 C N 0.977 120.253 119.300 -0.041 0.000 2.422 18 C HA 0.056 4.517 4.460 0.000 0.000 0.279 18 C C 2.653 177.670 174.990 0.046 0.000 1.305 18 C CA 0.172 59.157 59.018 -0.054 0.000 1.757 18 C CB -1.415 26.349 27.740 0.041 0.000 1.962 18 C HN 0.538 nan 8.230 nan 0.000 0.499 19 L N 0.148 121.416 121.223 0.075 0.000 2.046 19 L HA -0.132 4.208 4.340 0.000 0.000 0.208 19 L C 2.341 179.278 176.870 0.113 0.000 1.077 19 L CA 1.784 56.697 54.840 0.122 0.000 0.747 19 L CB -0.266 41.859 42.059 0.110 0.000 0.896 19 L HN 0.312 nan 8.230 nan 0.000 0.432 20 L N -0.978 120.244 121.223 -0.002 0.000 2.095 20 L HA -0.164 4.176 4.340 0.000 0.000 0.204 20 L C 2.471 179.117 176.870 -0.372 0.000 1.080 20 L CA 0.509 55.237 54.840 -0.187 0.000 0.759 20 L CB -0.495 41.392 42.059 -0.287 0.000 0.914 20 L HN 0.234 nan 8.230 nan 0.000 0.439 21 I N -0.376 119.987 120.570 -0.345 0.000 2.179 21 I HA -0.241 3.929 4.170 0.000 0.000 0.242 21 I C 2.660 178.675 176.117 -0.170 0.000 1.088 21 I CA 1.354 62.465 61.300 -0.314 0.000 1.357 21 I CB -1.109 36.754 38.000 -0.227 0.000 1.051 21 I HN 0.175 nan 8.210 nan 0.000 0.409 22 S N 0.162 115.830 115.700 -0.053 0.000 2.370 22 S HA -0.232 4.238 4.470 0.000 0.000 0.226 22 S C 2.021 176.634 174.600 0.021 0.000 1.033 22 S CA 1.355 59.582 58.200 0.045 0.000 1.011 22 S CB -0.529 62.780 63.200 0.182 0.000 0.852 22 S HN 0.447 nan 8.310 nan 0.000 0.457 23 Y N 2.639 122.856 120.300 -0.138 0.000 2.163 23 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 23 Y C 2.854 178.603 175.900 -0.252 0.000 1.136 23 Y CA 1.915 59.883 58.100 -0.220 0.000 1.147 23 Y CB -1.050 37.127 38.460 -0.471 0.000 0.987 23 Y HN 0.393 nan 8.280 nan 0.000 0.509 24 T N -3.757 110.558 114.554 -0.399 0.000 3.023 24 T HA -0.081 4.269 4.350 0.000 0.000 0.266 24 T C 1.465 175.998 174.700 -0.279 0.000 1.093 24 T CA 1.370 63.216 62.100 -0.424 0.000 1.129 24 T CB -0.829 67.844 68.868 -0.324 0.000 0.899 24 T HN 0.468 nan 8.240 nan 0.000 0.491 25 T N -1.759 112.672 114.554 -0.206 0.000 3.084 25 T HA 0.270 4.620 4.350 0.000 0.000 0.270 25 T C 0.566 175.206 174.700 -0.100 0.000 1.008 25 T CA -0.032 61.988 62.100 -0.132 0.000 0.900 25 T CB -0.833 67.978 68.868 -0.096 0.000 1.084 25 T HN 0.460 nan 8.240 nan 0.000 0.538 26 N N 0.768 119.402 118.700 -0.110 0.000 2.681 26 N HA -0.192 4.548 4.740 0.000 0.000 0.250 26 N C -0.403 175.102 175.510 -0.009 0.000 1.133 26 N CA 1.132 54.147 53.050 -0.057 0.000 0.732 26 N CB -0.793 37.653 38.487 -0.068 0.000 1.107 26 N HN 0.587 nan 8.380 nan 0.000 0.559 27 K N 0.625 121.025 120.400 0.000 0.000 2.652 27 K HA 0.237 4.557 4.320 0.000 0.000 0.249 27 K C -1.141 175.500 176.600 0.068 0.000 0.986 27 K CA -0.694 55.616 56.287 0.039 0.000 0.867 27 K CB 0.590 33.096 32.500 0.009 0.000 1.201 27 K HN 0.021 nan 8.250 nan 0.000 0.450 28 F N 6.696 126.631 119.950 -0.024 0.000 2.578 28 F HA 0.150 4.677 4.527 0.000 0.000 0.376 28 F C -1.743 174.047 175.800 -0.018 0.000 1.085 28 F CA -1.362 56.625 58.000 -0.022 0.000 1.260 28 F CB 0.696 39.687 39.000 -0.014 0.000 1.095 28 F HN 0.369 nan 8.300 nan 0.000 0.573 29 P HA 0.071 nan 4.420 nan 0.000 0.247 29 P C -0.112 176.860 177.300 -0.548 0.000 1.756 29 P CA -0.054 62.766 63.100 -0.466 0.000 1.117 29 P CB 0.356 31.826 31.700 -0.384 0.000 1.869 30 S N 1.558 117.132 115.700 -0.209 0.000 2.470 30 S HA -0.057 4.413 4.470 0.000 0.000 0.225 30 S C 1.447 176.054 174.600 0.012 0.000 1.006 30 S CA 0.494 58.697 58.200 0.006 0.000 0.934 30 S CB -0.210 63.117 63.200 0.213 0.000 0.778 30 S HN 0.162 nan 8.310 nan 0.000 0.517 31 E N 0.395 120.600 120.200 0.008 0.000 2.051 31 E HA 0.235 4.586 4.350 0.000 0.000 0.189 31 E C -0.256 176.415 176.600 0.119 0.000 0.979 31 E CA 0.800 57.233 56.400 0.056 0.000 0.803 31 E CB 0.018 29.750 29.700 0.052 0.000 0.761 31 E HN 0.697 nan 8.360 nan 0.000 0.451 32 Y N -0.632 119.620 120.300 -0.080 0.000 2.287 32 Y HA 0.287 4.837 4.550 0.000 0.000 0.321 32 Y C -1.439 174.393 175.900 -0.113 0.000 1.173 32 Y CA -0.943 57.110 58.100 -0.078 0.000 1.124 32 Y CB 1.096 39.521 38.460 -0.059 0.000 1.201 32 Y HN -0.317 nan 8.280 nan 0.000 0.421 33 V N 8.626 128.234 119.914 -0.510 0.000 2.439 33 V HA 0.199 4.319 4.120 0.000 0.000 0.271 33 V C -1.958 173.828 176.094 -0.514 0.000 1.040 33 V CA -1.381 60.662 62.300 -0.427 0.000 1.002 33 V CB 0.351 31.964 31.823 -0.350 0.000 1.000 33 V HN 0.656 nan 8.190 nan 0.000 0.477 34 P HA 0.020 nan 4.420 nan 0.000 0.261 34 P C 1.099 178.282 177.300 -0.194 0.000 1.183 34 P CA 0.366 63.416 63.100 -0.083 0.000 0.761 34 P CB 0.479 32.178 31.700 -0.003 0.000 0.785 35 T N -0.588 113.869 114.554 -0.161 0.000 2.985 35 T HA 0.008 4.358 4.350 0.000 0.000 0.266 35 T C 0.885 175.317 174.700 -0.448 0.000 1.076 35 T CA 0.197 62.133 62.100 -0.273 0.000 1.135 35 T CB -0.346 68.437 68.868 -0.141 0.000 0.890 35 T HN 0.077 nan 8.240 nan 0.000 0.480 36 V N 2.679 122.425 119.914 -0.281 0.000 2.673 36 V HA 0.151 4.271 4.120 0.000 0.000 0.303 36 V C -0.028 175.856 176.094 -0.349 0.000 1.046 36 V CA -0.292 61.838 62.300 -0.284 0.000 1.126 36 V CB -0.483 31.275 31.823 -0.109 0.000 0.934 36 V HN 0.376 nan 8.190 nan 0.000 0.487 37 F N 4.062 123.991 119.950 -0.035 0.000 2.404 37 F HA 0.384 4.911 4.527 0.000 0.000 0.359 37 F C 0.481 176.242 175.800 -0.065 0.000 1.134 37 F CA -0.149 57.827 58.000 -0.040 0.000 1.160 37 F CB 0.310 39.267 39.000 -0.072 0.000 1.186 37 F HN 0.479 nan 8.300 nan 0.000 0.526 38 D N 1.954 122.361 120.400 0.012 0.000 2.654 38 D HA 0.373 5.013 4.640 0.000 0.000 0.255 38 D C -1.066 175.018 176.300 -0.360 0.000 1.101 38 D CA -0.538 53.324 54.000 -0.231 0.000 1.116 38 D CB 1.615 42.130 40.800 -0.475 0.000 1.348 38 D HN 0.487 nan 8.370 nan 0.000 0.609 39 N N 0.078 118.396 118.700 -0.637 0.000 2.225 39 N HA 0.299 5.039 4.740 0.000 0.000 0.298 39 N C -1.414 173.588 175.510 -0.846 0.000 1.076 39 N CA -0.408 52.199 53.050 -0.740 0.000 0.792 39 N CB 1.560 39.389 38.487 -1.096 0.000 1.498 39 N HN 0.320 nan 8.380 nan 0.000 0.474 40 Y N -0.139 119.961 120.300 -0.333 0.000 2.587 40 Y HA 0.773 5.323 4.550 0.000 0.000 0.337 40 Y C 0.008 175.793 175.900 -0.192 0.000 1.065 40 Y CA -1.221 56.753 58.100 -0.210 0.000 1.126 40 Y CB 2.021 40.395 38.460 -0.144 0.000 1.279 40 Y HN 0.810 nan 8.280 nan 0.000 0.489 41 A N 0.979 123.819 122.820 0.033 0.000 2.422 41 A HA 0.839 5.159 4.320 0.000 0.000 0.302 41 A C -1.473 176.113 177.584 0.003 0.000 1.041 41 A CA -0.718 51.324 52.037 0.009 0.000 0.708 41 A CB 1.227 20.221 19.000 -0.010 0.000 1.257 41 A HN 0.962 nan 8.150 nan 0.000 0.414 42 V N -0.542 119.377 119.914 0.009 0.000 2.808 42 V HA 0.813 4.933 4.120 0.000 0.000 0.308 42 V C -0.403 175.704 176.094 0.022 0.000 1.099 42 V CA -0.504 61.781 62.300 -0.024 0.000 0.920 42 V CB 1.252 33.018 31.823 -0.095 0.000 1.014 42 V HN 0.798 nan 8.190 nan 0.000 0.425 43 T N 3.850 118.412 114.554 0.012 0.000 2.806 43 T HA 0.633 4.983 4.350 0.000 0.000 0.290 43 T C -0.366 174.364 174.700 0.051 0.000 0.966 43 T CA -0.269 61.859 62.100 0.046 0.000 1.060 43 T CB 1.506 70.392 68.868 0.030 0.000 0.927 43 T HN 1.169 nan 8.240 nan 0.000 0.485 44 V N 5.051 125.022 119.914 0.095 0.000 2.638 44 V HA 0.483 4.604 4.120 0.000 0.000 0.306 44 V C -0.945 175.208 176.094 0.098 0.000 1.052 44 V CA -1.174 61.173 62.300 0.079 0.000 0.885 44 V CB 1.769 33.638 31.823 0.077 0.000 0.999 44 V HN 0.781 nan 8.190 nan 0.000 0.424 45 M N 7.329 126.967 119.600 0.063 0.000 2.184 45 M HA 0.464 4.944 4.480 0.000 0.000 0.351 45 M C -0.522 175.792 176.300 0.023 0.000 1.395 45 M CA 0.321 55.661 55.300 0.068 0.000 1.117 45 M CB 0.246 32.872 32.600 0.044 0.000 1.708 45 M HN 0.431 nan 8.290 nan 0.000 0.468 46 I N 1.857 122.446 120.570 0.030 0.000 2.476 46 I HA 0.320 4.490 4.170 0.000 0.000 0.281 46 I C 0.850 176.973 176.117 0.010 0.000 1.040 46 I CA -0.532 60.714 61.300 -0.090 0.000 1.094 46 I CB 1.762 39.478 38.000 -0.473 0.000 1.219 46 I HN 0.952 nan 8.210 nan 0.000 0.450 47 G N 4.224 113.027 108.800 0.004 0.000 2.273 47 G HA2 -0.171 3.789 3.960 0.000 0.000 0.280 47 G HA3 -0.171 3.789 3.960 0.000 0.000 0.280 47 G C 0.977 175.908 174.900 0.052 0.000 1.047 47 G CA 0.578 45.695 45.100 0.029 0.000 0.869 47 G HN 1.473 nan 8.290 nan 0.000 0.502 48 G N -1.860 106.970 108.800 0.051 0.000 2.148 48 G HA2 -0.207 3.753 3.960 0.000 0.000 0.254 48 G HA3 -0.207 3.753 3.960 0.000 0.000 0.254 48 G C -0.008 174.936 174.900 0.074 0.000 0.981 48 G CA 0.911 46.043 45.100 0.052 0.000 0.670 48 G HN 0.988 nan 8.290 nan 0.000 0.528 49 E N 0.245 120.520 120.200 0.124 0.000 2.222 49 E HA 0.431 4.781 4.350 0.000 0.000 0.267 49 E C -2.742 173.991 176.600 0.221 0.000 0.884 49 E CA -2.044 54.447 56.400 0.152 0.000 0.764 49 E CB 2.177 31.992 29.700 0.193 0.000 1.169 49 E HN 0.049 nan 8.360 nan 0.000 0.413 50 P HA 0.138 nan 4.420 nan 0.000 0.271 50 P C -1.097 176.264 177.300 0.101 0.000 1.226 50 P CA 0.268 63.434 63.100 0.110 0.000 0.765 50 P CB 0.121 31.840 31.700 0.032 0.000 0.835 51 Y N 0.704 121.016 120.300 0.020 0.000 2.425 51 Y HA 0.375 4.925 4.550 -0.000 0.000 0.344 51 Y C 0.569 176.487 175.900 0.031 0.000 0.969 51 Y CA -0.360 57.756 58.100 0.027 0.000 1.052 51 Y CB 1.781 40.261 38.460 0.033 0.000 1.215 51 Y HN 0.128 nan 8.280 nan 0.000 0.451 52 T N 4.947 119.588 114.554 0.145 0.000 2.749 52 T HA 0.351 4.701 4.350 0.000 0.000 0.287 52 T C -1.139 173.650 174.700 0.149 0.000 0.970 52 T CA -0.418 61.750 62.100 0.112 0.000 0.980 52 T CB 0.308 69.214 68.868 0.063 0.000 0.924 52 T HN 0.344 nan 8.240 nan 0.000 0.456 53 L N 4.606 125.912 121.223 0.139 0.000 2.262 53 L HA 0.663 5.003 4.340 0.000 0.000 0.288 53 L C 0.414 177.371 176.870 0.145 0.000 1.035 53 L CA -0.158 54.776 54.840 0.157 0.000 0.820 53 L CB 0.428 42.583 42.059 0.161 0.000 1.204 53 L HN 0.672 nan 8.230 nan 0.000 0.424 54 G N 6.377 115.294 108.800 0.194 0.000 2.350 54 G HA2 0.506 4.466 3.960 0.000 0.000 0.306 54 G HA3 0.506 4.466 3.960 0.000 0.000 0.306 54 G C -0.874 174.190 174.900 0.274 0.000 1.094 54 G CA -0.495 44.737 45.100 0.221 0.000 0.953 54 G HN 0.400 nan 8.290 nan 0.000 0.420 55 L N 3.160 124.431 121.223 0.081 0.000 2.272 55 L HA 0.490 4.830 4.340 0.000 0.000 0.289 55 L C -0.745 176.117 176.870 -0.014 0.000 1.032 55 L CA -1.067 53.875 54.840 0.171 0.000 0.810 55 L CB 0.568 42.730 42.059 0.171 0.000 1.205 55 L HN 0.335 nan 8.230 nan 0.000 0.422 56 F N 1.657 121.702 119.950 0.158 0.000 2.402 56 F HA 0.329 4.856 4.527 0.000 0.000 0.355 56 F C 0.776 176.678 175.800 0.171 0.000 1.123 56 F CA -0.866 57.218 58.000 0.141 0.000 1.021 56 F CB 1.233 40.290 39.000 0.095 0.000 1.160 56 F HN 0.391 nan 8.300 nan 0.000 0.451 57 D N 1.650 122.215 120.400 0.275 0.000 2.313 57 D HA 0.424 5.064 4.640 0.000 0.000 0.247 57 D C -0.098 176.346 176.300 0.241 0.000 1.094 57 D CA 0.229 54.389 54.000 0.267 0.000 0.925 57 D CB 1.319 42.299 40.800 0.301 0.000 1.188 57 D HN 0.609 nan 8.370 nan 0.000 0.430 58 T N -1.385 113.278 114.554 0.181 0.000 2.865 58 T HA 0.759 5.109 4.350 0.000 0.000 0.294 58 T C -0.729 173.905 174.700 -0.110 0.000 1.119 58 T CA -1.043 61.084 62.100 0.045 0.000 1.007 58 T CB 1.272 70.205 68.868 0.109 0.000 1.225 58 T HN 0.340 nan 8.240 nan 0.000 0.515 59 A N 0.207 122.735 122.820 -0.487 0.000 2.276 59 A HA 0.670 4.990 4.320 0.000 0.000 0.300 59 A C 1.322 178.840 177.584 -0.110 0.000 1.235 59 A CA -0.260 51.355 52.037 -0.704 0.000 0.867 59 A CB 0.027 18.001 19.000 -1.710 0.000 1.137 59 A HN 1.246 nan 8.150 nan 0.000 0.527 60 G N 1.447 110.293 108.800 0.077 0.000 2.712 60 G HA2 0.168 4.128 3.960 0.000 0.000 0.212 60 G HA3 0.168 4.128 3.960 0.000 0.000 0.212 60 G C 0.578 175.697 174.900 0.365 0.000 1.142 60 G CA 0.158 45.409 45.100 0.252 0.000 0.789 60 G HN 0.697 nan 8.290 nan 0.000 0.535 61 Q N -0.029 119.958 119.800 0.310 0.000 2.392 61 Q HA 0.240 4.580 4.340 0.000 0.000 0.262 61 Q C 1.167 177.338 176.000 0.286 0.000 1.003 61 Q CA -0.048 55.943 55.803 0.313 0.000 0.888 61 Q CB 1.183 30.136 28.738 0.357 0.000 1.260 61 Q HN 0.413 nan 8.270 nan 0.000 0.435 62 E N 1.263 121.560 120.200 0.162 0.000 2.265 62 E HA -0.225 4.125 4.350 0.000 0.000 0.196 62 E C 0.189 176.797 176.600 0.012 0.000 0.996 62 E CA 0.721 57.161 56.400 0.068 0.000 0.832 62 E CB 0.302 30.016 29.700 0.023 0.000 0.756 62 E HN 0.586 nan 8.360 nan 0.000 0.491 63 D N -0.380 120.001 120.400 -0.032 0.000 2.309 63 D HA -0.155 4.485 4.640 0.000 0.000 0.212 63 D C 0.407 176.449 176.300 -0.432 0.000 0.968 63 D CA 0.954 54.800 54.000 -0.255 0.000 0.882 63 D CB 0.013 40.576 40.800 -0.395 0.000 0.918 63 D HN 0.418 nan 8.370 nan 0.000 0.503 64 Y N 0.380 120.672 120.300 -0.014 0.000 2.607 64 Y HA 0.110 4.660 4.550 0.000 0.000 0.266 64 Y C 1.381 177.257 175.900 -0.039 0.000 1.178 64 Y CA -0.477 57.597 58.100 -0.043 0.000 1.226 64 Y CB 0.421 38.827 38.460 -0.089 0.000 1.144 64 Y HN -0.233 nan 8.280 nan 0.000 0.528 65 D N 0.368 120.802 120.400 0.056 0.000 2.123 65 D HA -0.154 4.487 4.640 0.000 0.000 0.196 65 D C 2.032 178.329 176.300 -0.004 0.000 0.992 65 D CA 1.194 55.208 54.000 0.022 0.000 0.833 65 D CB 0.183 40.974 40.800 -0.015 0.000 0.954 65 D HN 0.168 nan 8.370 nan 0.000 0.455 66 R N -0.016 120.473 120.500 -0.017 0.000 2.090 66 R HA 0.073 4.413 4.340 0.000 0.000 0.228 66 R C 2.420 178.691 176.300 -0.049 0.000 1.110 66 R CA 0.345 56.429 56.100 -0.028 0.000 0.973 66 R CB -0.601 29.682 30.300 -0.029 0.000 0.869 66 R HN 0.321 nan 8.270 nan 0.000 0.440 67 L N -0.485 120.723 121.223 -0.024 0.000 2.249 67 L HA 0.123 4.463 4.340 0.000 0.000 0.207 67 L C 2.617 179.427 176.870 -0.099 0.000 1.090 67 L CA 0.305 55.127 54.840 -0.031 0.000 0.802 67 L CB -0.317 41.773 42.059 0.052 0.000 0.947 67 L HN 0.066 nan 8.230 nan 0.000 0.453 68 R N 1.056 121.499 120.500 -0.094 0.000 2.094 68 R HA -0.192 4.148 4.340 0.000 0.000 0.239 68 R C -0.480 175.483 176.300 -0.563 0.000 1.137 68 R CA 2.045 58.032 56.100 -0.189 0.000 0.943 68 R CB -1.136 29.143 30.300 -0.035 0.000 0.850 68 R HN 0.170 nan 8.270 nan 0.000 0.433 69 P HA -0.172 nan 4.420 nan 0.000 0.218 69 P C 0.753 177.608 177.300 -0.742 0.000 1.146 69 P CA 1.261 63.584 63.100 -1.295 0.000 0.820 69 P CB -0.084 30.988 31.700 -1.045 0.000 0.778 70 L N -1.639 119.346 121.223 -0.398 0.000 2.349 70 L HA -0.156 4.184 4.340 0.000 0.000 0.220 70 L C 1.990 178.777 176.870 -0.140 0.000 1.130 70 L CA 1.230 55.949 54.840 -0.202 0.000 0.791 70 L CB -0.732 41.256 42.059 -0.118 0.000 0.918 70 L HN 0.008 nan 8.230 nan 0.000 0.444 71 S N -1.931 113.678 115.700 -0.151 0.000 2.503 71 S HA 0.008 4.478 4.470 0.000 0.000 0.217 71 S C 1.654 176.323 174.600 0.116 0.000 0.999 71 S CA -0.052 58.147 58.200 -0.001 0.000 0.914 71 S CB -0.032 63.236 63.200 0.112 0.000 0.782 71 S HN 0.328 nan 8.310 nan 0.000 0.520 72 Y N 1.383 121.668 120.300 -0.025 0.000 2.333 72 Y HA 0.112 4.663 4.550 0.000 0.000 0.290 72 Y C -1.750 174.122 175.900 -0.047 0.000 1.144 72 Y CA -1.464 56.660 58.100 0.040 0.000 1.228 72 Y CB -2.436 36.126 38.460 0.170 0.000 0.985 72 Y HN 0.162 nan 8.280 nan 0.000 0.542 73 P HA -0.012 nan 4.420 nan 0.000 0.264 73 P C 0.296 177.556 177.300 -0.067 0.000 1.183 73 P CA 1.045 64.150 63.100 0.008 0.000 0.763 73 P CB 0.363 32.054 31.700 -0.015 0.000 0.807 74 Q N -1.065 118.706 119.800 -0.048 0.000 2.324 74 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 74 Q C -0.117 175.808 176.000 -0.126 0.000 0.645 74 Q CA 1.467 57.224 55.803 -0.076 0.000 1.377 74 Q CB -2.957 25.728 28.738 -0.088 0.000 1.486 74 Q HN 0.456 nan 8.270 nan 0.000 0.796 75 T N 1.044 115.489 114.554 -0.181 0.000 2.902 75 T HA 0.028 4.378 4.350 0.000 0.000 0.301 75 T C 0.952 175.515 174.700 -0.229 0.000 1.012 75 T CA 0.305 62.216 62.100 -0.317 0.000 1.151 75 T CB 0.456 68.926 68.868 -0.664 0.000 0.946 75 T HN 0.102 nan 8.240 nan 0.000 0.542 76 D N 1.476 121.767 120.400 -0.180 0.000 2.262 76 D HA 0.118 4.758 4.640 0.000 0.000 0.212 76 D C 0.518 176.763 176.300 -0.092 0.000 0.964 76 D CA 0.656 54.604 54.000 -0.087 0.000 0.875 76 D CB 0.588 41.373 40.800 -0.024 0.000 0.996 76 D HN 0.305 nan 8.370 nan 0.000 0.497 77 V N 0.378 120.193 119.914 -0.164 0.000 2.932 77 V HA 0.372 4.492 4.120 0.000 0.000 0.307 77 V C -1.844 174.142 176.094 -0.179 0.000 1.147 77 V CA -0.761 61.484 62.300 -0.091 0.000 0.951 77 V CB 2.057 33.874 31.823 -0.010 0.000 1.031 77 V HN -0.201 nan 8.190 nan 0.000 0.426 78 F N 5.505 125.491 119.950 0.060 0.000 2.450 78 F HA 0.663 5.190 4.527 0.000 0.000 0.332 78 F C 0.069 175.909 175.800 0.068 0.000 1.093 78 F CA -0.658 57.365 58.000 0.038 0.000 1.003 78 F CB 1.893 40.897 39.000 0.008 0.000 1.151 78 F HN 0.245 nan 8.300 nan 0.000 0.474 79 L N 4.200 125.562 121.223 0.232 0.000 2.294 79 L HA 0.475 4.815 4.340 0.000 0.000 0.283 79 L C -0.999 175.921 176.870 0.084 0.000 1.015 79 L CA -0.821 54.079 54.840 0.099 0.000 0.831 79 L CB 1.359 43.402 42.059 -0.028 0.000 1.217 79 L HN 0.267 nan 8.230 nan 0.000 0.420 80 V N 2.775 122.761 119.914 0.120 0.000 2.318 80 V HA 0.243 4.363 4.120 0.000 0.000 0.271 80 V C 0.089 176.226 176.094 0.072 0.000 1.030 80 V CA -0.443 61.880 62.300 0.039 0.000 0.844 80 V CB 1.001 32.866 31.823 0.070 0.000 1.015 80 V HN 0.805 nan 8.190 nan 0.000 0.460 81 C N 6.036 125.306 119.300 -0.050 0.000 2.366 81 C HA 0.898 5.358 4.460 0.000 0.000 0.345 81 C C -0.178 174.854 174.990 0.070 0.000 1.209 81 C CA -0.939 58.058 59.018 -0.036 0.000 2.050 81 C CB 0.304 27.977 27.740 -0.112 0.000 2.359 81 C HN 0.856 nan 8.230 nan 0.000 0.527 82 F N -0.203 119.791 119.950 0.073 0.000 2.631 82 F HA 0.699 5.226 4.527 0.000 0.000 0.308 82 F C -0.477 175.404 175.800 0.135 0.000 1.097 82 F CA -0.762 57.317 58.000 0.132 0.000 0.952 82 F CB 0.997 40.148 39.000 0.252 0.000 1.307 82 F HN 0.460 nan 8.300 nan 0.000 0.450 83 S N 1.234 117.040 115.700 0.177 0.000 2.537 83 S HA 0.397 4.867 4.470 0.000 0.000 0.275 83 S C 0.968 175.703 174.600 0.225 0.000 1.272 83 S CA -0.183 58.053 58.200 0.061 0.000 1.050 83 S CB 1.277 64.537 63.200 0.099 0.000 0.961 83 S HN 1.336 nan 8.310 nan 0.000 0.496 84 V N 3.757 123.721 119.914 0.083 0.000 2.970 84 V HA 0.025 4.145 4.120 0.000 0.000 0.260 84 V C 1.290 177.459 176.094 0.125 0.000 1.100 84 V CA 1.570 63.987 62.300 0.195 0.000 1.122 84 V CB -0.923 30.960 31.823 0.099 0.000 0.721 84 V HN 0.903 nan 8.190 nan 0.000 0.483 85 V N -2.084 117.888 119.914 0.096 0.000 3.177 85 V HA 0.529 4.649 4.120 0.000 0.000 0.342 85 V C 0.617 176.765 176.094 0.090 0.000 1.379 85 V CA 0.565 62.907 62.300 0.069 0.000 1.191 85 V CB -0.280 31.570 31.823 0.044 0.000 1.167 85 V HN 0.441 nan 8.190 nan 0.000 0.471 86 S N 0.892 116.677 115.700 0.143 0.000 2.279 86 S HA 0.537 5.007 4.470 0.000 0.000 0.176 86 S C -1.770 172.948 174.600 0.197 0.000 1.554 86 S CA -0.815 57.478 58.200 0.156 0.000 1.242 86 S CB 1.552 64.854 63.200 0.171 0.000 1.163 86 S HN 0.262 nan 8.310 nan 0.000 0.449 87 P HA -0.146 nan 4.420 nan 0.000 0.216 87 P C 1.719 179.133 177.300 0.189 0.000 1.150 87 P CA 1.023 64.210 63.100 0.145 0.000 0.843 87 P CB 0.178 31.928 31.700 0.082 0.000 0.787 88 S N -0.319 115.472 115.700 0.152 0.000 2.359 88 S HA -0.181 4.289 4.470 0.000 0.000 0.224 88 S C 2.156 176.862 174.600 0.175 0.000 1.035 88 S CA 2.214 60.497 58.200 0.138 0.000 1.018 88 S CB -1.169 62.100 63.200 0.116 0.000 0.876 88 S HN 0.280 nan 8.310 nan 0.000 0.448 89 S N 0.212 116.051 115.700 0.231 0.000 2.402 89 S HA -0.083 4.387 4.470 0.000 0.000 0.229 89 S C 1.706 176.492 174.600 0.311 0.000 1.021 89 S CA 1.101 59.475 58.200 0.290 0.000 0.974 89 S CB -0.966 62.423 63.200 0.315 0.000 0.800 89 S HN 0.595 nan 8.310 nan 0.000 0.484 90 F N 2.509 122.518 119.950 0.099 0.000 2.134 90 F HA 0.061 4.588 4.527 0.000 0.000 0.299 90 F C 2.492 178.220 175.800 -0.119 0.000 1.097 90 F CA 1.770 59.655 58.000 -0.192 0.000 1.264 90 F CB -0.481 38.303 39.000 -0.360 0.000 1.001 90 F HN 0.256 nan 8.300 nan 0.000 0.479 91 E N -0.149 120.030 120.200 -0.035 0.000 2.150 91 E HA -0.209 4.141 4.350 0.000 0.000 0.193 91 E C 1.700 178.234 176.600 -0.111 0.000 0.985 91 E CA 0.841 57.164 56.400 -0.128 0.000 0.814 91 E CB -0.204 29.494 29.700 -0.003 0.000 0.752 91 E HN 0.404 nan 8.360 nan 0.000 0.466 92 N N 0.252 118.956 118.700 0.005 0.000 2.512 92 N HA -0.098 4.642 4.740 0.000 0.000 0.183 92 N C 1.689 177.244 175.510 0.074 0.000 1.073 92 N CA 0.298 53.365 53.050 0.029 0.000 0.911 92 N CB 0.237 38.814 38.487 0.151 0.000 0.964 92 N HN 0.060 nan 8.380 nan 0.000 0.447 93 V N 1.138 121.092 119.914 0.066 0.000 2.295 93 V HA -0.226 3.894 4.120 0.000 0.000 0.246 93 V C 2.420 178.478 176.094 -0.059 0.000 1.049 93 V CA 1.622 63.971 62.300 0.081 0.000 1.024 93 V CB -0.238 31.508 31.823 -0.128 0.000 0.648 93 V HN 0.219 nan 8.190 nan 0.000 0.447 94 K N 0.384 120.676 120.400 -0.179 0.000 2.137 94 K HA -0.107 4.213 4.320 0.000 0.000 0.202 94 K C 1.981 178.499 176.600 -0.137 0.000 1.052 94 K CA 1.476 57.666 56.287 -0.162 0.000 0.961 94 K CB -0.243 32.135 32.500 -0.203 0.000 0.741 94 K HN 0.312 nan 8.250 nan 0.000 0.452 95 E N 0.149 120.264 120.200 -0.142 0.000 2.107 95 E HA -0.055 4.295 4.350 0.000 0.000 0.191 95 E C 1.571 178.056 176.600 -0.191 0.000 0.982 95 E CA 1.268 57.583 56.400 -0.142 0.000 0.809 95 E CB 0.173 29.800 29.700 -0.121 0.000 0.756 95 E HN 0.324 nan 8.360 nan 0.000 0.459 96 K N -2.077 118.162 120.400 -0.269 0.000 2.410 96 K HA 0.051 4.371 4.320 0.000 0.000 0.204 96 K C 1.733 178.030 176.600 -0.506 0.000 1.268 96 K CA 0.141 56.153 56.287 -0.459 0.000 0.896 96 K CB -0.385 31.691 32.500 -0.707 0.000 1.401 96 K HN 0.047 nan 8.250 nan 0.000 0.479 97 W N 1.187 122.431 121.300 -0.093 0.000 2.379 97 W HA -0.096 4.564 4.660 0.000 0.000 0.307 97 W C 1.963 178.327 176.519 -0.258 0.000 1.200 97 W CA 0.413 57.675 57.345 -0.139 0.000 1.297 97 W CB -0.355 29.037 29.460 -0.114 0.000 1.140 97 W HN -0.142 nan 8.180 nan 0.000 0.507 98 V N 0.933 120.784 119.914 -0.105 0.000 2.358 98 V HA -0.200 3.920 4.120 0.000 0.000 0.246 98 V C -0.606 175.359 176.094 -0.214 0.000 1.047 98 V CA 1.780 63.884 62.300 -0.328 0.000 1.035 98 V CB -1.975 29.657 31.823 -0.319 0.000 0.658 98 V HN -0.021 nan 8.190 nan 0.000 0.452 99 P HA -0.190 nan 4.420 nan 0.000 0.215 99 P C 1.713 178.985 177.300 -0.046 0.000 1.157 99 P CA 1.614 64.654 63.100 -0.099 0.000 0.868 99 P CB 0.068 31.699 31.700 -0.116 0.000 0.788 100 E N -0.682 119.495 120.200 -0.038 0.000 2.058 100 E HA -0.211 4.139 4.350 0.000 0.000 0.194 100 E C 1.886 178.572 176.600 0.143 0.000 0.997 100 E CA 1.172 57.636 56.400 0.107 0.000 0.801 100 E CB -0.536 29.222 29.700 0.097 0.000 0.746 100 E HN -0.003 nan 8.360 nan 0.000 0.450 101 I N 1.088 121.599 120.570 -0.099 0.000 2.226 101 I HA -0.250 3.920 4.170 0.000 0.000 0.245 101 I C 2.536 178.535 176.117 -0.197 0.000 1.100 101 I CA 1.925 62.990 61.300 -0.392 0.000 1.374 101 I CB -0.470 37.035 38.000 -0.825 0.000 1.057 101 I HN 0.326 nan 8.210 nan 0.000 0.413 102 T N -2.833 111.649 114.554 -0.120 0.000 2.904 102 T HA -0.222 4.128 4.350 0.000 0.000 0.267 102 T C 1.994 176.728 174.700 0.057 0.000 1.059 102 T CA 1.457 63.549 62.100 -0.012 0.000 1.137 102 T CB -0.832 68.034 68.868 -0.003 0.000 0.879 102 T HN 0.524 nan 8.240 nan 0.000 0.467 103 H N 0.999 120.026 119.070 -0.071 0.000 2.293 103 H HA -0.152 4.404 4.556 0.000 0.000 0.300 103 H C 2.223 177.469 175.328 -0.136 0.000 1.082 103 H CA 1.737 57.703 56.048 -0.138 0.000 1.308 103 H CB -0.182 29.433 29.762 -0.246 0.000 1.375 103 H HN 0.442 nan 8.280 nan 0.000 0.495 104 H N -0.995 117.972 119.070 -0.171 0.000 2.470 104 H HA 0.063 4.619 4.556 0.000 0.000 0.289 104 H C 0.495 175.836 175.328 0.022 0.000 1.033 104 H CA 0.926 56.879 56.048 -0.159 0.000 1.331 104 H CB 0.269 30.042 29.762 0.018 0.000 1.414 104 H HN 0.275 nan 8.280 nan 0.000 0.545 105 c N 2.692 121.391 118.600 0.165 0.000 3.517 105 c HA 0.151 4.721 4.570 0.000 0.000 0.202 105 c C -1.116 173.059 174.090 0.141 0.000 1.370 105 c CA -1.136 55.302 56.329 0.181 0.000 1.308 105 c CB 1.236 43.934 42.510 0.315 0.000 1.840 105 c HN 0.289 nan 8.230 nan 0.000 0.525 106 P HA -0.183 nan 4.420 nan 0.000 0.217 106 P C 1.172 178.538 177.300 0.110 0.000 1.148 106 P CA 1.691 64.849 63.100 0.097 0.000 0.828 106 P CB 0.320 32.065 31.700 0.075 0.000 0.783 107 K N -0.827 119.639 120.400 0.109 0.000 2.356 107 K HA 0.124 4.444 4.320 0.000 0.000 0.195 107 K C 0.731 177.404 176.600 0.122 0.000 1.037 107 K CA 0.365 56.712 56.287 0.100 0.000 1.014 107 K CB -0.658 31.887 32.500 0.075 0.000 0.815 107 K HN 0.166 nan 8.250 nan 0.000 0.507 108 T N 5.020 119.675 114.554 0.168 0.000 2.834 108 T HA 0.137 4.487 4.350 0.000 0.000 0.298 108 T C -2.210 172.650 174.700 0.266 0.000 0.966 108 T CA -1.043 61.179 62.100 0.203 0.000 1.141 108 T CB 1.180 70.215 68.868 0.279 0.000 0.905 108 T HN 0.093 nan 8.240 nan 0.000 0.535 109 P HA 0.470 nan 4.420 nan 0.000 0.276 109 P C -0.972 176.504 177.300 0.293 0.000 1.252 109 P CA -0.560 62.635 63.100 0.158 0.000 0.802 109 P CB 0.581 32.301 31.700 0.034 0.000 1.035 110 F N -1.093 118.922 119.950 0.109 0.000 2.631 110 F HA 0.640 5.167 4.527 0.000 0.000 0.308 110 F C -2.056 173.787 175.800 0.071 0.000 1.097 110 F CA -1.463 56.611 58.000 0.123 0.000 0.952 110 F CB 0.637 39.719 39.000 0.136 0.000 1.307 110 F HN -0.053 nan 8.300 nan 0.000 0.450 111 L N 3.262 124.585 121.223 0.168 0.000 2.325 111 L HA 0.587 4.927 4.340 0.000 0.000 0.278 111 L C -0.790 176.224 176.870 0.241 0.000 1.023 111 L CA -0.844 54.032 54.840 0.060 0.000 0.811 111 L CB 1.627 43.668 42.059 -0.029 0.000 1.249 111 L HN 0.766 nan 8.230 nan 0.000 0.431 112 L N 3.667 125.043 121.223 0.255 0.000 2.265 112 L HA 0.547 4.887 4.340 0.000 0.000 0.288 112 L C -0.764 176.266 176.870 0.268 0.000 1.058 112 L CA 0.038 55.127 54.840 0.414 0.000 0.809 112 L CB 1.128 43.535 42.059 0.580 0.000 1.179 112 L HN 0.308 nan 8.230 nan 0.000 0.429 113 V N 5.467 125.477 119.914 0.161 0.000 2.350 113 V HA 0.564 4.684 4.120 0.000 0.000 0.285 113 V C 0.707 176.610 176.094 -0.317 0.000 1.014 113 V CA -0.508 61.717 62.300 -0.125 0.000 0.831 113 V CB 1.070 32.782 31.823 -0.184 0.000 1.000 113 V HN 0.912 nan 8.190 nan 0.000 0.433 114 G N 3.256 111.802 108.800 -0.423 0.000 2.370 114 G HA2 0.554 4.515 3.960 0.000 0.000 0.272 114 G HA3 0.554 4.515 3.960 0.000 0.000 0.272 114 G C 0.167 174.787 174.900 -0.467 0.000 1.208 114 G CA 0.113 44.735 45.100 -0.796 0.000 0.856 114 G HN 0.753 nan 8.290 nan 0.000 0.500 115 T N -0.497 113.791 114.554 -0.443 0.000 2.927 115 T HA 0.499 4.849 4.350 0.000 0.000 0.286 115 T C 0.280 174.900 174.700 -0.132 0.000 1.040 115 T CA -0.541 61.427 62.100 -0.219 0.000 1.010 115 T CB 1.517 70.291 68.868 -0.157 0.000 1.177 115 T HN 0.674 nan 8.240 nan 0.000 0.546 116 Q N 0.059 119.810 119.800 -0.081 0.000 2.475 116 Q HA -0.171 4.169 4.340 0.000 0.000 0.280 116 Q C 1.178 177.146 176.000 -0.053 0.000 1.234 116 Q CA 0.705 56.475 55.803 -0.055 0.000 0.873 116 Q CB -1.825 26.900 28.738 -0.022 0.000 1.256 116 Q HN 0.847 nan 8.270 nan 0.000 0.475 117 I N -1.954 118.578 120.570 -0.062 0.000 2.700 117 I HA -0.209 3.961 4.170 0.000 0.000 0.261 117 I C 1.795 177.888 176.117 -0.040 0.000 1.219 117 I CA 1.851 63.127 61.300 -0.041 0.000 1.463 117 I CB -0.464 37.512 38.000 -0.040 0.000 1.092 117 I HN 0.223 nan 8.210 nan 0.000 0.452 118 D N 2.237 122.601 120.400 -0.059 0.000 2.218 118 D HA -0.208 4.432 4.640 0.000 0.000 0.204 118 D C 2.033 178.306 176.300 -0.045 0.000 0.976 118 D CA 1.087 55.050 54.000 -0.062 0.000 0.853 118 D CB -0.530 40.212 40.800 -0.097 0.000 0.939 118 D HN 0.502 nan 8.370 nan 0.000 0.481 119 L N -0.132 121.069 121.223 -0.036 0.000 2.552 119 L HA 0.070 4.410 4.340 0.000 0.000 0.227 119 L C 2.719 179.584 176.870 -0.008 0.000 1.146 119 L CA 0.095 54.923 54.840 -0.019 0.000 0.858 119 L CB -0.163 41.891 42.059 -0.009 0.000 0.969 119 L HN -0.107 nan 8.230 nan 0.000 0.451 120 R N 0.136 120.630 120.500 -0.009 0.000 2.148 120 R HA -0.087 4.253 4.340 0.000 0.000 0.227 120 R C 0.351 176.648 176.300 -0.006 0.000 1.103 120 R CA 0.899 56.997 56.100 -0.003 0.000 0.983 120 R CB 0.034 30.334 30.300 -0.000 0.000 0.874 120 R HN 0.396 nan 8.270 nan 0.000 0.451 121 D N 0.245 120.639 120.400 -0.011 0.000 2.491 121 D HA 0.016 4.656 4.640 0.000 0.000 0.228 121 D C -0.754 175.540 176.300 -0.010 0.000 1.183 121 D CA 0.167 54.161 54.000 -0.011 0.000 0.827 121 D CB 0.228 41.019 40.800 -0.014 0.000 0.989 121 D HN 0.100 nan 8.370 nan 0.000 0.494 122 D N 0.635 121.030 120.400 -0.008 0.000 2.427 122 D HA 0.183 4.823 4.640 0.000 0.000 0.226 122 D C -1.626 174.673 176.300 -0.001 0.000 1.076 122 D CA -2.149 51.848 54.000 -0.006 0.000 0.849 122 D CB 2.160 42.956 40.800 -0.006 0.000 1.052 122 D HN -0.254 nan 8.370 nan 0.000 0.515 123 P HA -0.249 nan 4.420 nan 0.000 0.215 123 P C 1.405 178.707 177.300 0.004 0.000 1.163 123 P CA 0.923 64.024 63.100 0.001 0.000 0.894 123 P CB 0.169 31.869 31.700 0.001 0.000 0.791 124 S N -1.617 114.086 115.700 0.005 0.000 2.359 124 S HA -0.216 4.255 4.470 0.000 0.000 0.223 124 S C 1.954 176.560 174.600 0.011 0.000 1.039 124 S CA 2.443 60.648 58.200 0.008 0.000 1.042 124 S CB -1.455 61.751 63.200 0.009 0.000 0.915 124 S HN 0.170 nan 8.310 nan 0.000 0.439 125 T N 2.960 117.521 114.554 0.011 0.000 2.720 125 T HA -0.044 4.306 4.350 0.000 0.000 0.268 125 T C 1.802 176.511 174.700 0.014 0.000 1.037 125 T CA 1.456 63.565 62.100 0.014 0.000 1.144 125 T CB -0.347 68.529 68.868 0.014 0.000 0.864 125 T HN 0.333 nan 8.240 nan 0.000 0.444 126 I N 1.660 122.235 120.570 0.009 0.000 2.208 126 I HA -0.133 4.037 4.170 0.000 0.000 0.245 126 I C 2.437 178.559 176.117 0.009 0.000 1.097 126 I CA 1.454 62.759 61.300 0.008 0.000 1.363 126 I CB -1.233 36.769 38.000 0.004 0.000 1.051 126 I HN 0.422 nan 8.210 nan 0.000 0.413 127 E N 0.779 120.985 120.200 0.009 0.000 2.077 127 E HA -0.212 4.138 4.350 0.000 0.000 0.193 127 E C 2.128 178.735 176.600 0.012 0.000 0.989 127 E CA 1.003 57.409 56.400 0.009 0.000 0.800 127 E CB -0.017 29.688 29.700 0.009 0.000 0.746 127 E HN 0.389 nan 8.360 nan 0.000 0.452 128 K N 0.728 121.137 120.400 0.015 0.000 2.057 128 K HA -0.108 4.212 4.320 0.000 0.000 0.207 128 K C 2.241 178.852 176.600 0.020 0.000 1.049 128 K CA 0.899 57.197 56.287 0.018 0.000 0.931 128 K CB -0.470 32.043 32.500 0.022 0.000 0.714 128 K HN 0.211 nan 8.250 nan 0.000 0.440 129 L N 0.577 121.811 121.223 0.019 0.000 2.156 129 L HA -0.082 4.258 4.340 0.000 0.000 0.208 129 L C 2.542 179.421 176.870 0.015 0.000 1.095 129 L CA 0.949 55.801 54.840 0.020 0.000 0.770 129 L CB -0.570 41.501 42.059 0.019 0.000 0.914 129 L HN 0.088 nan 8.230 nan 0.000 0.439 130 A N 0.191 123.018 122.820 0.012 0.000 1.902 130 A HA -0.237 4.083 4.320 0.000 0.000 0.217 130 A C 2.204 179.794 177.584 0.010 0.000 1.181 130 A CA 1.673 53.715 52.037 0.009 0.000 0.623 130 A CB -0.375 18.629 19.000 0.007 0.000 0.818 130 A HN 0.194 nan 8.150 nan 0.000 0.443 131 K N 0.583 120.990 120.400 0.012 0.000 2.585 131 K HA -0.040 4.280 4.320 0.000 0.000 0.194 131 K C 0.390 176.997 176.600 0.013 0.000 1.037 131 K CA 1.196 57.490 56.287 0.012 0.000 0.964 131 K CB -0.330 32.178 32.500 0.013 0.000 0.787 131 K HN 0.541 nan 8.250 nan 0.000 0.488 132 N N 0.345 119.054 118.700 0.014 0.000 2.194 132 N HA 0.070 4.810 4.740 0.000 0.000 0.231 132 N C -0.973 174.545 175.510 0.014 0.000 1.247 132 N CA -0.054 53.006 53.050 0.016 0.000 0.884 132 N CB 0.739 39.238 38.487 0.020 0.000 1.146 132 N HN 0.064 nan 8.380 nan 0.000 0.516 133 K N 1.070 121.477 120.400 0.011 0.000 3.162 133 K HA -0.184 4.136 4.320 0.000 0.000 0.268 133 K C -0.712 175.893 176.600 0.009 0.000 1.062 133 K CA 0.676 56.968 56.287 0.009 0.000 0.769 133 K CB -1.178 31.327 32.500 0.008 0.000 1.274 133 K HN 0.399 nan 8.250 nan 0.000 0.478 134 Q N 0.106 119.912 119.800 0.010 0.000 2.397 134 Q HA 0.501 4.841 4.340 0.000 0.000 0.275 134 Q C -0.875 175.127 176.000 0.005 0.000 1.090 134 Q CA -0.984 54.825 55.803 0.010 0.000 0.809 134 Q CB 2.572 31.322 28.738 0.020 0.000 1.362 134 Q HN 0.054 nan 8.270 nan 0.000 0.431 135 K N 1.234 121.632 120.400 -0.004 0.000 2.443 135 K HA 0.558 4.878 4.320 0.000 0.000 0.251 135 K C -2.643 173.946 176.600 -0.019 0.000 0.972 135 K CA -2.053 54.228 56.287 -0.010 0.000 0.833 135 K CB 1.645 34.135 32.500 -0.018 0.000 1.317 135 K HN 0.311 nan 8.250 nan 0.000 0.441 136 P HA 0.008 nan 4.420 nan 0.000 0.267 136 P C -0.492 176.770 177.300 -0.063 0.000 1.200 136 P CA -0.156 62.933 63.100 -0.018 0.000 0.772 136 P CB 0.345 32.041 31.700 -0.005 0.000 0.855 137 I N 1.822 122.338 120.570 -0.091 0.000 2.556 137 I HA 0.063 4.233 4.170 0.000 0.000 0.284 137 I C 1.202 177.230 176.117 -0.148 0.000 1.114 137 I CA 0.313 61.466 61.300 -0.245 0.000 1.418 137 I CB -0.041 37.693 38.000 -0.443 0.000 1.394 137 I HN 0.401 nan 8.210 nan 0.000 0.552 138 T N 3.781 118.229 114.554 -0.176 0.000 2.918 138 T HA 0.365 4.715 4.350 0.000 0.000 0.283 138 T C -1.877 172.758 174.700 -0.108 0.000 1.001 138 T CA -1.806 60.237 62.100 -0.095 0.000 1.041 138 T CB 1.611 70.433 68.868 -0.077 0.000 1.028 138 T HN 0.285 nan 8.240 nan 0.000 0.511 139 P HA -0.080 nan 4.420 nan 0.000 0.218 139 P C 1.142 178.384 177.300 -0.097 0.000 1.148 139 P CA 0.984 64.088 63.100 0.005 0.000 0.822 139 P CB 0.093 31.865 31.700 0.121 0.000 0.784 140 E N -1.236 118.924 120.200 -0.067 0.000 2.072 140 E HA -0.113 4.238 4.350 0.000 0.000 0.191 140 E C 1.997 178.541 176.600 -0.093 0.000 0.985 140 E CA 1.551 57.915 56.400 -0.060 0.000 0.801 140 E CB -1.513 28.164 29.700 -0.038 0.000 0.750 140 E HN 0.217 nan 8.360 nan 0.000 0.452 141 T N 0.479 114.954 114.554 -0.133 0.000 2.777 141 T HA -0.117 4.233 4.350 0.000 0.000 0.266 141 T C 1.935 176.564 174.700 -0.118 0.000 1.040 141 T CA 1.312 63.333 62.100 -0.132 0.000 1.141 141 T CB -0.343 68.388 68.868 -0.228 0.000 0.868 141 T HN 0.275 nan 8.240 nan 0.000 0.444 142 A N 1.507 124.152 122.820 -0.291 0.000 1.898 142 A HA -0.082 4.238 4.320 0.000 0.000 0.216 142 A C 2.188 179.584 177.584 -0.314 0.000 1.181 142 A CA 1.474 53.307 52.037 -0.340 0.000 0.620 142 A CB -0.528 17.942 19.000 -0.884 0.000 0.819 142 A HN 0.522 nan 8.150 nan 0.000 0.442 143 E N -0.535 119.483 120.200 -0.303 0.000 2.153 143 E HA -0.187 4.163 4.350 0.000 0.000 0.194 143 E C 2.048 178.639 176.600 -0.016 0.000 0.988 143 E CA 1.312 57.661 56.400 -0.084 0.000 0.811 143 E CB -0.059 29.636 29.700 -0.009 0.000 0.746 143 E HN 0.654 nan 8.360 nan 0.000 0.466 144 K N 0.570 120.957 120.400 -0.022 0.000 2.062 144 K HA -0.148 4.173 4.320 0.000 0.000 0.205 144 K C 2.151 178.763 176.600 0.020 0.000 1.051 144 K CA 0.660 56.950 56.287 0.005 0.000 0.941 144 K CB -0.026 32.477 32.500 0.005 0.000 0.719 144 K HN 0.044 nan 8.250 nan 0.000 0.440 145 L N 1.121 122.365 121.223 0.036 0.000 2.046 145 L HA -0.083 4.257 4.340 0.000 0.000 0.208 145 L C 2.188 179.083 176.870 0.042 0.000 1.077 145 L CA 1.998 56.848 54.840 0.016 0.000 0.747 145 L CB -0.640 41.399 42.059 -0.033 0.000 0.896 145 L HN 0.229 nan 8.230 nan 0.000 0.432 146 A N -0.507 122.358 122.820 0.074 0.000 1.902 146 A HA -0.258 4.062 4.320 0.000 0.000 0.217 146 A C 2.542 180.161 177.584 0.059 0.000 1.181 146 A CA 1.881 53.986 52.037 0.114 0.000 0.623 146 A CB -0.644 18.453 19.000 0.163 0.000 0.818 146 A HN 0.490 nan 8.150 nan 0.000 0.443 147 R N -0.415 120.110 120.500 0.040 0.000 2.073 147 R HA -0.153 4.188 4.340 0.000 0.000 0.234 147 R C 1.389 177.703 176.300 0.023 0.000 1.134 147 R CA 1.810 57.923 56.100 0.022 0.000 0.952 147 R CB -0.291 30.020 30.300 0.018 0.000 0.850 147 R HN 0.476 nan 8.270 nan 0.000 0.433 148 D N 0.362 120.778 120.400 0.027 0.000 2.178 148 D HA -0.124 4.516 4.640 0.000 0.000 0.202 148 D C 1.668 177.994 176.300 0.043 0.000 0.974 148 D CA 0.963 54.977 54.000 0.024 0.000 0.841 148 D CB 0.042 40.849 40.800 0.012 0.000 0.953 148 D HN 0.321 nan 8.370 nan 0.000 0.478 149 L N 0.116 121.386 121.223 0.078 0.000 2.591 149 L HA 0.056 4.396 4.340 0.000 0.000 0.228 149 L C 0.245 177.235 176.870 0.200 0.000 1.133 149 L CA 0.052 54.984 54.840 0.153 0.000 0.880 149 L CB 0.006 42.203 42.059 0.230 0.000 1.033 149 L HN -0.144 nan 8.230 nan 0.000 0.450 150 K N -0.905 119.542 120.400 0.077 0.000 3.251 150 K HA -0.130 4.190 4.320 0.000 0.000 0.282 150 K C 0.227 176.697 176.600 -0.216 0.000 1.201 150 K CA 0.823 57.106 56.287 -0.005 0.000 0.827 150 K CB -2.203 30.327 32.500 0.051 0.000 1.286 150 K HN 0.309 nan 8.250 nan 0.000 0.503 151 A N 0.138 122.756 122.820 -0.338 0.000 2.366 151 A HA 0.401 4.721 4.320 0.000 0.000 0.249 151 A C 1.814 179.133 177.584 -0.441 0.000 1.084 151 A CA 0.123 51.643 52.037 -0.862 0.000 0.794 151 A CB 0.561 19.290 19.000 -0.451 0.000 1.034 151 A HN -0.001 nan 8.150 nan 0.000 0.491 152 V N 0.709 120.364 119.914 -0.432 0.000 2.343 152 V HA -0.065 4.055 4.120 0.000 0.000 0.247 152 V C 1.032 177.053 176.094 -0.121 0.000 1.051 152 V CA 2.537 64.712 62.300 -0.208 0.000 1.036 152 V CB -1.320 30.407 31.823 -0.160 0.000 0.654 152 V HN 1.078 nan 8.190 nan 0.000 0.451 153 K N -1.871 118.470 120.400 -0.097 0.000 2.772 153 K HA 0.228 4.548 4.320 0.000 0.000 0.292 153 K C -1.622 175.020 176.600 0.070 0.000 1.049 153 K CA -0.838 55.446 56.287 -0.006 0.000 0.846 153 K CB 0.918 33.408 32.500 -0.018 0.000 1.514 153 K HN -0.124 nan 8.250 nan 0.000 0.373 154 Y N 1.738 122.043 120.300 0.008 0.000 2.328 154 Y HA 0.548 5.098 4.550 0.000 0.000 0.337 154 Y C -0.878 175.034 175.900 0.020 0.000 1.008 154 Y CA -0.320 57.812 58.100 0.054 0.000 1.129 154 Y CB 1.482 40.003 38.460 0.103 0.000 1.185 154 Y HN 0.608 nan 8.280 nan 0.000 0.476 155 V N 3.095 122.557 119.914 -0.753 0.000 3.040 155 V HA 0.831 4.951 4.120 0.000 0.000 0.312 155 V C -1.287 174.274 176.094 -0.888 0.000 1.115 155 V CA -1.048 60.856 62.300 -0.660 0.000 0.998 155 V CB 1.841 33.446 31.823 -0.363 0.000 1.042 155 V HN 0.862 nan 8.190 nan 0.000 0.433 156 E N 1.642 121.502 120.200 -0.566 0.000 2.408 156 E HA 0.879 5.229 4.350 0.000 0.000 0.275 156 E C -0.780 175.681 176.600 -0.233 0.000 0.935 156 E CA -0.660 55.497 56.400 -0.404 0.000 0.775 156 E CB 2.265 31.805 29.700 -0.266 0.000 1.277 156 E HN 1.512 nan 8.360 nan 0.000 0.455 157 C N -0.741 118.448 119.300 -0.184 0.000 3.272 157 C HA 0.887 5.347 4.460 0.000 0.000 0.363 157 C C -1.164 173.768 174.990 -0.097 0.000 1.514 157 C CA -0.589 58.355 59.018 -0.122 0.000 1.185 157 C CB 1.165 28.838 27.740 -0.112 0.000 1.716 157 C HN 0.724 nan 8.230 nan 0.000 0.440 158 S N -0.535 115.121 115.700 -0.073 0.000 2.733 158 S HA 0.657 5.127 4.470 0.000 0.000 0.294 158 S C 0.505 175.065 174.600 -0.066 0.000 1.149 158 S CA 0.351 58.502 58.200 -0.083 0.000 1.034 158 S CB 1.343 64.481 63.200 -0.103 0.000 1.015 158 S HN 1.999 nan 8.310 nan 0.000 0.486 159 A N 5.345 128.146 122.820 -0.031 0.000 2.066 159 A HA 0.099 4.419 4.320 0.000 0.000 0.218 159 A C 1.894 179.402 177.584 -0.126 0.000 1.157 159 A CA 0.600 52.684 52.037 0.078 0.000 0.670 159 A CB -0.396 18.766 19.000 0.271 0.000 0.804 159 A HN 0.741 nan 8.150 nan 0.000 0.453 160 L N 0.742 121.625 121.223 -0.568 0.000 1.973 160 L HA -0.115 4.225 4.340 0.000 0.000 0.208 160 L C 2.569 179.154 176.870 -0.475 0.000 1.073 160 L CA 3.089 57.267 54.840 -1.103 0.000 0.746 160 L CB -1.573 39.986 42.059 -0.832 0.000 0.891 160 L HN 0.554 nan 8.230 nan 0.000 0.433 161 T N -3.319 111.074 114.554 -0.268 0.000 3.088 161 T HA -0.065 4.286 4.350 0.000 0.000 0.259 161 T C 1.315 175.968 174.700 -0.078 0.000 1.122 161 T CA 0.791 62.806 62.100 -0.142 0.000 1.095 161 T CB -0.103 68.701 68.868 -0.106 0.000 0.930 161 T HN 0.514 nan 8.240 nan 0.000 0.508 162 Q N -0.146 119.614 119.800 -0.066 0.000 2.465 162 Q HA -0.176 4.164 4.340 0.000 0.000 0.248 162 Q C -0.142 175.857 176.000 -0.001 0.000 0.819 162 Q CA 0.680 56.483 55.803 -0.001 0.000 1.219 162 Q CB -1.280 27.473 28.738 0.024 0.000 1.472 162 Q HN 0.691 nan 8.270 nan 0.000 0.630 163 K N -0.337 120.046 120.400 -0.029 0.000 2.349 163 K HA 0.302 4.622 4.320 0.000 0.000 0.288 163 K C 1.012 177.593 176.600 -0.033 0.000 1.058 163 K CA 1.084 57.355 56.287 -0.028 0.000 0.953 163 K CB 0.161 32.638 32.500 -0.039 0.000 0.997 163 K HN 0.454 nan 8.250 nan 0.000 0.477 164 G N 3.845 112.630 108.800 -0.026 0.000 2.205 164 G HA2 -0.292 3.668 3.960 0.000 0.000 0.261 164 G HA3 -0.292 3.668 3.960 0.000 0.000 0.261 164 G C 0.770 175.645 174.900 -0.041 0.000 0.980 164 G CA 0.340 45.411 45.100 -0.048 0.000 0.632 164 G HN 0.641 nan 8.290 nan 0.000 0.533 165 L N 0.271 121.501 121.223 0.012 0.000 1.944 165 L HA -0.099 4.241 4.340 0.000 0.000 0.218 165 L C 2.875 179.818 176.870 0.121 0.000 1.075 165 L CA 2.734 57.621 54.840 0.079 0.000 0.767 165 L CB -0.470 41.680 42.059 0.152 0.000 0.890 165 L HN 0.427 nan 8.230 nan 0.000 0.434 166 K N -0.059 120.441 120.400 0.167 0.000 2.160 166 K HA -0.269 4.052 4.320 0.000 0.000 0.206 166 K C 1.862 178.514 176.600 0.086 0.000 1.047 166 K CA 1.894 58.308 56.287 0.211 0.000 0.930 166 K CB -0.217 32.400 32.500 0.195 0.000 0.720 166 K HN 0.407 nan 8.250 nan 0.000 0.450 167 N N 0.092 118.799 118.700 0.012 0.000 2.120 167 N HA -0.162 4.578 4.740 0.000 0.000 0.188 167 N C 1.708 177.143 175.510 -0.126 0.000 1.024 167 N CA 1.412 54.434 53.050 -0.046 0.000 0.852 167 N CB 0.072 38.521 38.487 -0.063 0.000 1.003 167 N HN 0.004 nan 8.380 nan 0.000 0.424 168 V N 0.772 120.558 119.914 -0.214 0.000 2.282 168 V HA -0.249 3.871 4.120 0.000 0.000 0.249 168 V C 1.829 177.607 176.094 -0.526 0.000 1.057 168 V CA 1.821 63.868 62.300 -0.422 0.000 1.032 168 V CB -0.811 30.636 31.823 -0.626 0.000 0.645 168 V HN 0.275 nan 8.190 nan 0.000 0.447 169 F N -0.178 119.590 119.950 -0.304 0.000 2.367 169 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 169 F C 2.260 177.965 175.800 -0.159 0.000 1.094 169 F CA 1.043 58.851 58.000 -0.320 0.000 1.409 169 F CB -0.479 38.082 39.000 -0.731 0.000 1.064 169 F HN 0.168 nan 8.300 nan 0.000 0.528 170 D N 0.357 120.771 120.400 0.023 0.000 2.117 170 D HA -0.135 4.505 4.640 0.000 0.000 0.198 170 D C 2.106 178.390 176.300 -0.026 0.000 0.982 170 D CA 1.099 55.111 54.000 0.020 0.000 0.828 170 D CB -0.169 40.639 40.800 0.013 0.000 0.967 170 D HN 0.273 nan 8.370 nan 0.000 0.464 171 E N 0.719 120.877 120.200 -0.070 0.000 2.106 171 E HA -0.099 4.251 4.350 0.000 0.000 0.192 171 E C 2.058 178.609 176.600 -0.082 0.000 0.984 171 E CA 0.576 56.926 56.400 -0.084 0.000 0.806 171 E CB -0.084 29.546 29.700 -0.116 0.000 0.750 171 E HN 0.182 nan 8.360 nan 0.000 0.458 172 A N 1.273 124.031 122.820 -0.102 0.000 1.898 172 A HA -0.118 4.202 4.320 0.000 0.000 0.216 172 A C 2.288 179.862 177.584 -0.017 0.000 1.181 172 A CA 0.858 52.853 52.037 -0.071 0.000 0.620 172 A CB -0.554 18.391 19.000 -0.092 0.000 0.819 172 A HN 0.135 nan 8.150 nan 0.000 0.442 173 I N -0.788 119.783 120.570 0.002 0.000 2.179 173 I HA -0.238 3.932 4.170 0.000 0.000 0.242 173 I C 2.215 178.313 176.117 -0.032 0.000 1.088 173 I CA 0.934 62.234 61.300 -0.000 0.000 1.357 173 I CB -0.340 37.661 38.000 0.001 0.000 1.051 173 I HN 0.215 nan 8.210 nan 0.000 0.409 174 L N 0.791 121.991 121.223 -0.038 0.000 2.083 174 L HA -0.165 4.175 4.340 0.000 0.000 0.209 174 L C 2.577 179.426 176.870 -0.034 0.000 1.083 174 L CA 2.027 56.842 54.840 -0.042 0.000 0.752 174 L CB -1.124 40.911 42.059 -0.041 0.000 0.899 174 L HN 0.206 nan 8.230 nan 0.000 0.433 175 A N -1.414 121.386 122.820 -0.032 0.000 2.067 175 A HA 0.114 4.434 4.320 0.000 0.000 0.217 175 A C 2.383 179.960 177.584 -0.011 0.000 1.156 175 A CA 1.163 53.184 52.037 -0.027 0.000 0.683 175 A CB -0.514 18.464 19.000 -0.036 0.000 0.808 175 A HN 0.345 nan 8.150 nan 0.000 0.455 176 A N -0.295 122.521 122.820 -0.007 0.000 2.021 176 A HA 0.300 4.620 4.320 0.000 0.000 0.216 176 A C 1.005 178.599 177.584 0.017 0.000 1.163 176 A CA -0.089 51.953 52.037 0.009 0.000 0.676 176 A CB -0.453 18.559 19.000 0.021 0.000 0.818 176 A HN 0.399 nan 8.150 nan 0.000 0.453 177 L N 1.972 123.195 121.223 -0.000 0.000 2.865 177 L HA -0.044 4.296 4.340 0.000 0.000 0.283 177 L C 0.129 177.014 176.870 0.024 0.000 1.101 177 L CA -0.182 54.662 54.840 0.006 0.000 1.061 177 L CB -0.530 41.511 42.059 -0.031 0.000 1.437 177 L HN 0.316 nan 8.230 nan 0.000 0.460 178 E N 6.067 126.295 120.200 0.047 0.000 2.220 178 E HA 0.134 4.484 4.350 0.000 0.000 0.272 178 E C -2.120 174.505 176.600 0.041 0.000 1.099 178 E CA -1.448 54.977 56.400 0.043 0.000 0.907 178 E CB 0.455 30.185 29.700 0.050 0.000 1.022 178 E HN 0.217 nan 8.360 nan 0.000 0.428 179 P HA -0.009 nan 4.420 nan 0.000 0.262 179 P C -2.095 175.223 177.300 0.029 0.000 1.199 179 P CA -0.796 62.320 63.100 0.026 0.000 0.763 179 P CB 0.564 32.275 31.700 0.019 0.000 0.790 180 P HA -0.224 nan 4.420 nan 0.000 0.219 180 P C -0.240 177.074 177.300 0.023 0.000 1.147 180 P CA 1.095 64.213 63.100 0.030 0.000 0.821 180 P CB -0.253 31.465 31.700 0.030 0.000 0.771 181 E N 0.264 120.476 120.200 0.021 0.000 3.417 181 E HA -0.177 4.173 4.350 0.000 0.000 0.279 181 E C -1.001 175.609 176.600 0.017 0.000 0.851 181 E CA -0.245 56.165 56.400 0.018 0.000 0.980 181 E CB -0.241 29.469 29.700 0.017 0.000 0.934 181 E HN 0.266 nan 8.360 nan 0.000 0.541 182 P HA -0.277 nan 4.420 nan 0.000 0.218 182 P C -0.087 177.221 177.300 0.014 0.000 1.018 182 P CA 1.797 64.905 63.100 0.014 0.000 1.016 182 P CB 0.168 31.875 31.700 0.012 0.000 0.748 183 K N -0.890 119.519 120.400 0.015 0.000 2.767 183 K HA 0.206 4.526 4.320 0.000 0.000 0.286 183 K C -0.472 176.138 176.600 0.017 0.000 1.177 183 K CA -0.307 55.989 56.287 0.016 0.000 1.078 183 K CB 0.792 33.301 32.500 0.014 0.000 1.358 183 K HN 0.167 nan 8.250 nan 0.000 0.531 184 K N 0.313 120.725 120.400 0.020 0.000 3.461 184 K HA 0.127 4.447 4.320 0.000 0.000 0.173 184 K C -0.444 176.171 176.600 0.024 0.000 1.017 184 K CA -0.593 55.707 56.287 0.021 0.000 0.848 184 K CB 0.583 33.095 32.500 0.020 0.000 0.733 184 K HN 0.290 nan 8.250 nan 0.000 0.475 185 S N 0.373 116.088 115.700 0.025 0.000 2.632 185 S HA 0.321 4.791 4.470 0.000 0.000 0.267 185 S C 0.570 175.189 174.600 0.031 0.000 1.276 185 S CA -0.684 57.532 58.200 0.027 0.000 0.998 185 S CB 1.470 64.685 63.200 0.025 0.000 0.953 185 S HN 0.445 nan 8.310 nan 0.000 0.547 186 R N 0.003 120.523 120.500 0.034 0.000 2.388 186 R HA 0.252 4.592 4.340 0.000 0.000 0.247 186 R C 0.188 176.513 176.300 0.043 0.000 0.931 186 R CA -0.124 56.003 56.100 0.046 0.000 1.082 186 R CB -0.117 30.215 30.300 0.052 0.000 1.135 186 R HN 0.538 nan 8.270 nan 0.000 0.525 187 R N 0.064 120.579 120.500 0.026 0.000 2.538 187 R HA -0.015 4.325 4.340 0.000 0.000 0.282 187 R C -0.099 176.217 176.300 0.027 0.000 1.009 187 R CA 0.021 56.127 56.100 0.009 0.000 1.063 187 R CB 0.375 30.677 30.300 0.003 0.000 0.945 187 R HN 0.158 nan 8.270 nan 0.000 0.414 188 c N 4.868 123.483 118.600 0.026 0.000 2.644 188 c HA 0.384 4.954 4.570 0.000 0.000 0.417 188 c C 0.631 174.754 174.090 0.054 0.000 1.304 188 c CA -0.374 55.999 56.329 0.072 0.000 2.035 188 c CB -0.613 41.971 42.510 0.123 0.000 2.673 188 c HN 0.636 nan 8.230 nan 0.000 0.602 189 V N 0.000 119.953 119.914 0.066 0.000 2.409 189 V HA 0.000 4.120 4.120 0.000 0.000 0.244 189 V CA 0.000 62.329 62.300 0.048 0.000 1.235 189 V CB 0.000 31.845 31.823 0.037 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556