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 2j4e_1_G DATA FIRST_RESID 0 DATA SEQUENCE SMAASLVGKK IVFVTGNAKK LEEVVQILGD KFPCTLVAQK IDLPEYQGEP DATA SEQUENCE DEISIQKCQE AVRQVQGPVL VEDTCLCFNA LGGLPGPYIK WFLEKLKPEG DATA SEQUENCE LHQLLAGFED KSAYALCTFA LSTXXXXXPV RLFRGRTSGR IVAPRGCQDF DATA SEQUENCE GWDPCFQPDG YEQTYAEMPK AEKNAVSHRF RALLELQEYF G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.602 174.600 0.004 0.000 1.055 0 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 0 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 1 M N 0.769 120.378 119.600 0.015 0.000 2.504 1 M HA 0.295 4.759 4.480 -0.027 0.000 0.222 1 M C 2.070 178.410 176.300 0.067 0.000 1.566 1 M CA 1.002 56.360 55.300 0.097 0.000 1.099 1 M CB -0.149 32.589 32.600 0.230 0.000 1.428 1 M HN 0.461 nan 8.290 nan 0.000 0.556 2 A N 1.055 123.817 122.820 -0.098 0.000 1.927 2 A HA -0.194 4.110 4.320 -0.027 0.000 0.220 2 A C 2.121 179.674 177.584 -0.052 0.000 1.185 2 A CA 2.429 54.290 52.037 -0.294 0.000 0.639 2 A CB -1.123 17.350 19.000 -0.879 0.000 0.820 2 A HN 0.622 nan 8.150 nan 0.000 0.451 3 A N -0.447 122.328 122.820 -0.075 0.000 1.877 3 A HA -0.087 4.217 4.320 -0.027 0.000 0.216 3 A C 2.442 180.040 177.584 0.022 0.000 1.186 3 A CA 2.177 54.200 52.037 -0.023 0.000 0.620 3 A CB -0.989 17.986 19.000 -0.042 0.000 0.822 3 A HN 0.557 nan 8.150 nan 0.000 0.443 4 S N 0.208 115.928 115.700 0.034 0.000 2.359 4 S HA -0.138 4.316 4.470 -0.027 0.000 0.224 4 S C 1.599 176.242 174.600 0.072 0.000 1.035 4 S CA 1.669 59.899 58.200 0.050 0.000 1.018 4 S CB -0.492 62.743 63.200 0.059 0.000 0.876 4 S HN 0.490 nan 8.310 nan 0.000 0.448 5 L N 1.436 122.735 121.223 0.126 0.000 2.599 5 L HA 0.214 4.538 4.340 -0.027 0.000 0.230 5 L C 0.750 177.681 176.870 0.101 0.000 1.141 5 L CA -0.234 54.698 54.840 0.154 0.000 0.877 5 L CB -0.212 42.018 42.059 0.285 0.000 1.009 5 L HN 0.130 nan 8.230 nan 0.000 0.447 6 V N 1.453 121.418 119.914 0.085 0.000 2.599 6 V HA 0.177 4.281 4.120 -0.027 0.000 0.300 6 V C 1.379 177.448 176.094 -0.041 0.000 1.034 6 V CA 0.969 63.271 62.300 0.003 0.000 1.115 6 V CB 0.523 32.354 31.823 0.012 0.000 0.934 6 V HN 0.652 nan 8.190 nan 0.000 0.485 7 G N 4.712 113.453 108.800 -0.099 0.000 2.225 7 G HA2 -0.213 3.731 3.960 -0.027 0.000 0.267 7 G HA3 -0.213 3.731 3.960 -0.027 0.000 0.267 7 G C 0.173 175.043 174.900 -0.050 0.000 1.024 7 G CA 0.595 45.649 45.100 -0.077 0.000 0.784 7 G HN 0.670 nan 8.290 nan 0.000 0.507 8 K N -0.291 120.079 120.400 -0.050 0.000 2.221 8 K HA 0.456 4.759 4.320 -0.027 0.000 0.243 8 K C 0.155 176.749 176.600 -0.009 0.000 0.968 8 K CA -0.936 55.343 56.287 -0.013 0.000 0.846 8 K CB 1.740 34.250 32.500 0.016 0.000 1.141 8 K HN 0.235 nan 8.250 nan 0.000 0.434 9 K N 2.530 122.939 120.400 0.015 0.000 2.258 9 K HA 0.288 4.591 4.320 -0.027 0.000 0.284 9 K C -0.749 175.884 176.600 0.054 0.000 1.051 9 K CA -0.192 56.114 56.287 0.031 0.000 0.923 9 K CB 0.344 32.863 32.500 0.031 0.000 1.046 9 K HN 0.482 nan 8.250 nan 0.000 0.474 10 I N 4.969 125.584 120.570 0.074 0.000 2.410 10 I HA 0.130 4.284 4.170 -0.027 0.000 0.286 10 I C -0.528 175.666 176.117 0.128 0.000 1.009 10 I CA -1.197 60.166 61.300 0.105 0.000 1.111 10 I CB 2.058 40.132 38.000 0.123 0.000 1.262 10 I HN 0.299 nan 8.210 nan 0.000 0.443 11 V N 6.808 126.799 119.914 0.128 0.000 2.415 11 V HA 0.012 4.115 4.120 -0.027 0.000 0.267 11 V C 0.000 176.228 176.094 0.222 0.000 1.042 11 V CA -0.077 62.306 62.300 0.139 0.000 1.000 11 V CB 0.201 32.080 31.823 0.094 0.000 1.015 11 V HN 0.392 nan 8.190 nan 0.000 0.478 12 F N 6.880 126.862 119.950 0.053 0.000 2.434 12 F HA 0.380 4.870 4.527 -0.061 0.000 0.358 12 F C 0.135 175.966 175.800 0.051 0.000 1.136 12 F CA -0.752 57.287 58.000 0.065 0.000 1.157 12 F CB 1.106 40.139 39.000 0.056 0.000 1.167 12 F HN 0.273 nan 8.300 nan 0.000 0.539 13 V N 7.639 127.551 119.914 -0.004 0.000 2.348 13 V HA 0.593 4.697 4.120 -0.027 0.000 0.270 13 V C -0.509 175.378 176.094 -0.344 0.000 1.037 13 V CA 0.392 62.602 62.300 -0.151 0.000 0.872 13 V CB 0.749 32.562 31.823 -0.017 0.000 1.002 13 V HN 0.958 nan 8.190 nan 0.000 0.464 14 T N 3.774 118.059 114.554 -0.449 0.000 2.957 14 T HA 0.509 4.843 4.350 -0.027 0.000 0.336 14 T C 0.345 174.877 174.700 -0.281 0.000 1.462 14 T CA 0.151 61.993 62.100 -0.430 0.000 1.073 14 T CB 1.486 69.889 68.868 -0.775 0.000 1.319 14 T HN 0.781 nan 8.240 nan 0.000 0.485 15 G N 2.287 110.979 108.800 -0.180 0.000 3.605 15 G HA2 0.202 4.146 3.960 -0.027 0.000 0.277 15 G HA3 0.202 4.146 3.960 -0.027 0.000 0.277 15 G C 0.148 174.983 174.900 -0.109 0.000 1.093 15 G CA -0.240 44.785 45.100 -0.125 0.000 0.821 15 G HN 0.564 nan 8.290 nan 0.000 0.532 16 N N 1.073 119.698 118.700 -0.125 0.000 2.626 16 N HA 0.407 5.131 4.740 -0.027 0.000 0.242 16 N C 1.223 176.657 175.510 -0.127 0.000 1.005 16 N CA 0.027 53.020 53.050 -0.095 0.000 0.905 16 N CB 1.555 40.020 38.487 -0.037 0.000 1.128 16 N HN -0.018 nan 8.380 nan 0.000 0.512 17 A N 4.088 126.824 122.820 -0.140 0.000 1.933 17 A HA -0.138 4.166 4.320 -0.027 0.000 0.218 17 A C 1.963 179.418 177.584 -0.214 0.000 1.175 17 A CA 1.371 53.320 52.037 -0.147 0.000 0.628 17 A CB -0.077 18.846 19.000 -0.127 0.000 0.814 17 A HN 0.680 nan 8.150 nan 0.000 0.444 18 K N -0.437 119.742 120.400 -0.369 0.000 2.062 18 K HA -0.126 4.177 4.320 -0.027 0.000 0.205 18 K C 2.200 178.454 176.600 -0.577 0.000 1.051 18 K CA 1.522 57.422 56.287 -0.646 0.000 0.941 18 K CB -0.142 31.589 32.500 -1.282 0.000 0.719 18 K HN 0.528 nan 8.250 nan 0.000 0.440 19 K N 1.319 121.490 120.400 -0.381 0.000 2.057 19 K HA -0.169 4.134 4.320 -0.027 0.000 0.207 19 K C 2.128 178.779 176.600 0.085 0.000 1.049 19 K CA 0.993 57.286 56.287 0.011 0.000 0.931 19 K CB -0.142 32.468 32.500 0.183 0.000 0.714 19 K HN -0.009 nan 8.250 nan 0.000 0.440 20 L N 1.747 123.006 121.223 0.060 0.000 2.042 20 L HA -0.151 4.173 4.340 -0.027 0.000 0.210 20 L C 2.161 179.078 176.870 0.078 0.000 1.076 20 L CA 2.105 57.043 54.840 0.163 0.000 0.749 20 L CB -0.728 41.361 42.059 0.050 0.000 0.893 20 L HN 0.335 nan 8.230 nan 0.000 0.432 21 E N -0.111 120.074 120.200 -0.025 0.000 2.106 21 E HA -0.201 4.132 4.350 -0.027 0.000 0.192 21 E C 2.027 178.601 176.600 -0.043 0.000 0.984 21 E CA 1.476 57.848 56.400 -0.047 0.000 0.806 21 E CB -0.179 29.467 29.700 -0.089 0.000 0.750 21 E HN 0.634 nan 8.360 nan 0.000 0.458 22 E N -0.343 119.833 120.200 -0.041 0.000 2.110 22 E HA -0.148 4.185 4.350 -0.027 0.000 0.193 22 E C 2.101 178.690 176.600 -0.018 0.000 0.988 22 E CA 1.458 57.843 56.400 -0.025 0.000 0.804 22 E CB 0.046 29.748 29.700 0.003 0.000 0.745 22 E HN 0.203 nan 8.360 nan 0.000 0.458 23 V N 0.999 120.917 119.914 0.006 0.000 2.307 23 V HA -0.203 3.901 4.120 -0.027 0.000 0.245 23 V C 2.434 178.445 176.094 -0.139 0.000 1.045 23 V CA 1.253 63.508 62.300 -0.074 0.000 1.024 23 V CB -0.505 31.259 31.823 -0.099 0.000 0.651 23 V HN 0.098 nan 8.190 nan 0.000 0.449 24 V N -0.311 119.554 119.914 -0.080 0.000 2.490 24 V HA -0.243 3.860 4.120 -0.027 0.000 0.250 24 V C 2.599 178.643 176.094 -0.083 0.000 1.061 24 V CA 1.685 63.934 62.300 -0.086 0.000 1.064 24 V CB -0.672 31.128 31.823 -0.037 0.000 0.670 24 V HN 0.526 nan 8.190 nan 0.000 0.461 25 Q N -0.610 119.150 119.800 -0.067 0.000 2.096 25 Q HA 0.032 4.355 4.340 -0.027 0.000 0.197 25 Q C 2.272 178.237 176.000 -0.058 0.000 0.964 25 Q CA 1.473 57.242 55.803 -0.056 0.000 0.838 25 Q CB -0.108 28.601 28.738 -0.048 0.000 0.906 25 Q HN 0.587 nan 8.270 nan 0.000 0.444 26 I N 0.603 121.133 120.570 -0.066 0.000 2.233 26 I HA -0.158 3.996 4.170 -0.027 0.000 0.243 26 I C 0.734 176.791 176.117 -0.099 0.000 1.093 26 I CA 0.515 61.789 61.300 -0.044 0.000 1.380 26 I CB 0.071 38.060 38.000 -0.019 0.000 1.067 26 I HN 0.008 nan 8.210 nan 0.000 0.413 27 L N 1.832 122.932 121.223 -0.205 0.000 2.356 27 L HA 0.261 4.585 4.340 -0.027 0.000 0.282 27 L C 0.933 177.703 176.870 -0.166 0.000 1.132 27 L CA -0.591 54.081 54.840 -0.280 0.000 0.923 27 L CB -0.248 41.453 42.059 -0.597 0.000 1.278 27 L HN 0.105 nan 8.230 nan 0.000 0.436 28 G N 1.397 110.147 108.800 -0.083 0.000 2.514 28 G HA2 -0.015 3.929 3.960 -0.027 0.000 0.245 28 G HA3 -0.015 3.929 3.960 -0.027 0.000 0.245 28 G C 0.460 175.348 174.900 -0.020 0.000 1.488 28 G CA -0.212 44.862 45.100 -0.043 0.000 1.063 28 G HN 0.552 nan 8.290 nan 0.000 0.557 29 D N -0.238 120.158 120.400 -0.007 0.000 2.263 29 D HA -0.030 4.593 4.640 -0.027 0.000 0.208 29 D C 0.874 177.186 176.300 0.019 0.000 0.971 29 D CA 0.974 54.977 54.000 0.003 0.000 0.867 29 D CB 0.090 40.889 40.800 -0.001 0.000 0.929 29 D HN 0.206 nan 8.370 nan 0.000 0.492 30 K N 0.314 120.729 120.400 0.026 0.000 2.231 30 K HA 0.259 4.563 4.320 -0.027 0.000 0.275 30 K C -0.921 175.747 176.600 0.114 0.000 1.105 30 K CA -0.360 55.950 56.287 0.040 0.000 0.931 30 K CB 0.391 32.908 32.500 0.027 0.000 1.296 30 K HN -0.113 nan 8.250 nan 0.000 0.446 31 F N 3.742 123.619 119.950 -0.122 0.000 2.630 31 F HA 0.293 4.812 4.527 -0.015 0.000 0.325 31 F C -2.188 173.488 175.800 -0.207 0.000 1.184 31 F CA -2.441 55.443 58.000 -0.192 0.000 1.011 31 F CB 1.707 40.571 39.000 -0.227 0.000 1.268 31 F HN 0.285 nan 8.300 nan 0.000 0.480 32 P HA -0.122 nan 4.420 nan 0.000 0.216 32 P C 0.069 177.025 177.300 -0.574 0.000 1.154 32 P CA 1.409 64.176 63.100 -0.555 0.000 0.865 32 P CB 0.029 31.395 31.700 -0.557 0.000 0.789 33 C N -1.983 116.720 119.300 -0.995 0.000 2.347 33 C HA 0.490 4.934 4.460 -0.027 0.000 0.366 33 C C 0.557 175.450 174.990 -0.162 0.000 1.241 33 C CA -0.411 58.283 59.018 -0.539 0.000 2.360 33 C CB 0.808 28.186 27.740 -0.603 0.000 2.290 33 C HN 0.100 nan 8.230 nan 0.000 0.587 34 T N 2.224 116.754 114.554 -0.039 0.000 2.771 34 T HA 0.494 4.827 4.350 -0.027 0.000 0.281 34 T C -0.450 174.295 174.700 0.076 0.000 0.982 34 T CA -0.137 61.986 62.100 0.038 0.000 0.978 34 T CB 0.421 69.296 68.868 0.012 0.000 0.930 34 T HN 0.356 nan 8.240 nan 0.000 0.447 35 L N 3.400 124.675 121.223 0.087 0.000 2.325 35 L HA 0.744 5.068 4.340 -0.027 0.000 0.279 35 L C -0.617 176.301 176.870 0.080 0.000 1.054 35 L CA -0.936 53.953 54.840 0.081 0.000 0.804 35 L CB 1.505 43.577 42.059 0.022 0.000 1.200 35 L HN 0.335 nan 8.230 nan 0.000 0.436 36 V N 2.034 122.013 119.914 0.108 0.000 2.668 36 V HA 0.516 4.620 4.120 -0.027 0.000 0.304 36 V C 0.056 176.215 176.094 0.107 0.000 1.071 36 V CA -0.725 61.627 62.300 0.086 0.000 0.894 36 V CB 1.759 33.618 31.823 0.059 0.000 1.008 36 V HN 0.876 nan 8.190 nan 0.000 0.425 37 A N 3.815 126.680 122.820 0.075 0.000 2.322 37 A HA 0.777 5.081 4.320 -0.027 0.000 0.269 37 A C -0.248 177.324 177.584 -0.019 0.000 1.094 37 A CA -0.240 51.809 52.037 0.022 0.000 0.807 37 A CB 0.991 19.984 19.000 -0.011 0.000 1.047 37 A HN 0.880 nan 8.150 nan 0.000 0.487 38 Q N 0.788 120.546 119.800 -0.071 0.000 2.296 38 Q HA 0.232 4.555 4.340 -0.027 0.000 0.254 38 Q C -1.445 174.500 176.000 -0.092 0.000 0.936 38 Q CA -0.440 55.329 55.803 -0.057 0.000 0.834 38 Q CB 1.178 29.903 28.738 -0.022 0.000 1.340 38 Q HN 0.712 nan 8.270 nan 0.000 0.428 39 K N 4.922 125.275 120.400 -0.078 0.000 2.278 39 K HA 0.311 4.615 4.320 -0.027 0.000 0.289 39 K C -0.597 175.968 176.600 -0.059 0.000 1.080 39 K CA 0.343 56.581 56.287 -0.082 0.000 0.934 39 K CB 0.110 32.571 32.500 -0.067 0.000 1.093 39 K HN 0.482 nan 8.250 nan 0.000 0.459 40 I N 1.670 122.202 120.570 -0.064 0.000 2.478 40 I HA 0.093 4.246 4.170 -0.027 0.000 0.287 40 I C -0.212 175.880 176.117 -0.042 0.000 1.042 40 I CA -0.796 60.479 61.300 -0.040 0.000 1.067 40 I CB 1.995 39.979 38.000 -0.026 0.000 1.233 40 I HN 0.347 nan 8.210 nan 0.000 0.431 41 D N 7.703 128.087 120.400 -0.028 0.000 2.435 41 D HA 0.279 4.902 4.640 -0.027 0.000 0.230 41 D C -0.310 175.987 176.300 -0.006 0.000 1.215 41 D CA -0.018 53.971 54.000 -0.019 0.000 0.947 41 D CB 0.588 41.385 40.800 -0.005 0.000 1.048 41 D HN 0.359 nan 8.370 nan 0.000 0.512 42 L N 4.908 126.125 121.223 -0.009 0.000 2.371 42 L HA 0.297 4.621 4.340 -0.027 0.000 0.272 42 L C -1.624 175.249 176.870 0.005 0.000 1.124 42 L CA -1.565 53.273 54.840 -0.002 0.000 0.816 42 L CB 0.616 42.676 42.059 0.002 0.000 1.129 42 L HN 0.212 nan 8.230 nan 0.000 0.448 43 P HA 0.206 nan 4.420 nan 0.000 0.281 43 P C -1.145 176.121 177.300 -0.058 0.000 1.252 43 P CA -0.339 62.740 63.100 -0.034 0.000 0.778 43 P CB 0.954 32.600 31.700 -0.090 0.000 0.895 44 E N 1.969 122.166 120.200 -0.004 0.000 2.171 44 E HA 0.285 4.618 4.350 -0.027 0.000 0.271 44 E C -0.662 175.961 176.600 0.039 0.000 0.916 44 E CA -0.687 55.734 56.400 0.035 0.000 0.774 44 E CB 0.968 30.732 29.700 0.105 0.000 1.128 44 E HN 0.371 nan 8.360 nan 0.000 0.403 45 Y N 1.489 121.848 120.300 0.098 0.000 2.314 45 Y HA 0.017 4.549 4.550 -0.031 0.000 0.334 45 Y C 0.893 176.880 175.900 0.145 0.000 1.266 45 Y CA 0.087 58.247 58.100 0.100 0.000 1.391 45 Y CB 0.650 39.151 38.460 0.068 0.000 1.306 45 Y HN 0.378 nan 8.280 nan 0.000 0.558 46 Q N 0.846 120.881 119.800 0.392 0.000 2.340 46 Q HA 0.503 4.827 4.340 -0.027 0.000 0.249 46 Q C 0.294 176.448 176.000 0.258 0.000 0.957 46 Q CA 0.376 56.410 55.803 0.385 0.000 0.882 46 Q CB 1.071 29.994 28.738 0.309 0.000 1.235 46 Q HN 0.927 nan 8.270 nan 0.000 0.439 47 G N 0.883 109.814 108.800 0.219 0.000 2.332 47 G HA2 -0.042 3.902 3.960 -0.027 0.000 0.265 47 G HA3 -0.042 3.902 3.960 -0.027 0.000 0.265 47 G C -1.506 173.420 174.900 0.042 0.000 1.329 47 G CA -0.946 44.220 45.100 0.111 0.000 0.949 47 G HN 0.428 nan 8.290 nan 0.000 0.476 48 E N 0.967 121.178 120.200 0.019 0.000 2.354 48 E HA 0.308 4.641 4.350 -0.027 0.000 0.269 48 E C -1.502 175.085 176.600 -0.023 0.000 1.036 48 E CA -1.537 54.860 56.400 -0.006 0.000 0.876 48 E CB 1.447 31.148 29.700 0.001 0.000 1.009 48 E HN 0.069 nan 8.360 nan 0.000 0.416 49 P HA -0.199 nan 4.420 nan 0.000 0.218 49 P C 0.595 177.884 177.300 -0.018 0.000 1.154 49 P CA 1.403 64.476 63.100 -0.045 0.000 0.872 49 P CB 0.352 32.032 31.700 -0.033 0.000 0.790 50 D N -1.324 119.070 120.400 -0.009 0.000 2.097 50 D HA -0.153 4.470 4.640 -0.027 0.000 0.197 50 D C 1.951 178.251 176.300 0.000 0.000 0.984 50 D CA 1.057 55.054 54.000 -0.006 0.000 0.826 50 D CB -0.614 40.178 40.800 -0.012 0.000 0.973 50 D HN 0.098 nan 8.370 nan 0.000 0.460 51 E N 0.209 120.410 120.200 0.001 0.000 2.204 51 E HA -0.074 4.260 4.350 -0.027 0.000 0.194 51 E C 1.935 178.557 176.600 0.037 0.000 0.989 51 E CA 0.591 56.995 56.400 0.007 0.000 0.824 51 E CB -0.249 29.447 29.700 -0.008 0.000 0.756 51 E HN 0.354 nan 8.360 nan 0.000 0.477 52 I N -0.350 120.245 120.570 0.043 0.000 2.252 52 I HA -0.233 3.921 4.170 -0.027 0.000 0.245 52 I C 2.212 178.371 176.117 0.071 0.000 1.102 52 I CA 1.061 62.408 61.300 0.078 0.000 1.385 52 I CB -0.220 37.804 38.000 0.039 0.000 1.064 52 I HN 0.031 nan 8.210 nan 0.000 0.414 53 S N 0.763 116.486 115.700 0.040 0.000 2.357 53 S HA -0.031 4.423 4.470 -0.027 0.000 0.221 53 S C 2.044 176.676 174.600 0.053 0.000 1.031 53 S CA 0.990 59.215 58.200 0.042 0.000 0.982 53 S CB -0.212 63.004 63.200 0.027 0.000 0.853 53 S HN 0.294 nan 8.310 nan 0.000 0.458 54 I N 1.752 122.346 120.570 0.040 0.000 2.194 54 I HA -0.249 3.904 4.170 -0.027 0.000 0.246 54 I C 2.740 178.894 176.117 0.061 0.000 1.093 54 I CA 1.175 62.498 61.300 0.037 0.000 1.355 54 I CB -0.340 37.670 38.000 0.016 0.000 1.046 54 I HN 0.305 nan 8.210 nan 0.000 0.413 55 Q N 0.541 120.392 119.800 0.086 0.000 2.079 55 Q HA -0.239 4.084 4.340 -0.027 0.000 0.200 55 Q C 2.197 178.272 176.000 0.125 0.000 0.974 55 Q CA 1.408 57.292 55.803 0.135 0.000 0.840 55 Q CB -0.346 28.536 28.738 0.240 0.000 0.898 55 Q HN 0.487 nan 8.270 nan 0.000 0.430 56 K N 0.297 120.761 120.400 0.107 0.000 2.063 56 K HA -0.163 4.141 4.320 -0.027 0.000 0.208 56 K C 2.292 178.937 176.600 0.075 0.000 1.048 56 K CA 1.449 57.783 56.287 0.079 0.000 0.928 56 K CB -0.276 32.263 32.500 0.065 0.000 0.713 56 K HN 0.244 nan 8.250 nan 0.000 0.442 57 C N 1.288 120.637 119.300 0.082 0.000 2.453 57 C HA -0.044 4.399 4.460 -0.027 0.000 0.277 57 C C 2.566 177.603 174.990 0.078 0.000 1.262 57 C CA 1.060 60.131 59.018 0.088 0.000 1.718 57 C CB -0.747 27.048 27.740 0.091 0.000 2.031 57 C HN 0.554 nan 8.230 nan 0.000 0.480 58 Q N 0.055 119.899 119.800 0.073 0.000 2.170 58 Q HA -0.223 4.101 4.340 -0.027 0.000 0.203 58 Q C 2.091 178.130 176.000 0.065 0.000 0.976 58 Q CA 1.998 57.841 55.803 0.066 0.000 0.858 58 Q CB -0.221 28.557 28.738 0.066 0.000 0.907 58 Q HN 0.732 nan 8.270 nan 0.000 0.433 59 E N 0.704 120.944 120.200 0.068 0.000 2.106 59 E HA -0.137 4.197 4.350 -0.027 0.000 0.192 59 E C 1.694 178.321 176.600 0.045 0.000 0.984 59 E CA 1.331 57.763 56.400 0.053 0.000 0.806 59 E CB -0.183 29.544 29.700 0.044 0.000 0.750 59 E HN 0.322 nan 8.360 nan 0.000 0.458 60 A N 0.139 122.990 122.820 0.053 0.000 1.873 60 A HA -0.116 4.187 4.320 -0.027 0.000 0.215 60 A C 2.523 180.139 177.584 0.054 0.000 1.186 60 A CA 1.555 53.624 52.037 0.052 0.000 0.616 60 A CB -0.902 18.140 19.000 0.069 0.000 0.823 60 A HN 0.186 nan 8.150 nan 0.000 0.442 61 V N 0.183 120.133 119.914 0.060 0.000 2.324 61 V HA -0.302 3.802 4.120 -0.027 0.000 0.250 61 V C 2.564 178.686 176.094 0.046 0.000 1.060 61 V CA 2.386 64.720 62.300 0.057 0.000 1.042 61 V CB -0.782 31.076 31.823 0.058 0.000 0.650 61 V HN 0.530 nan 8.190 nan 0.000 0.450 62 R N -1.079 119.447 120.500 0.043 0.000 2.276 62 R HA -0.043 4.280 4.340 -0.027 0.000 0.203 62 R C 2.171 178.490 176.300 0.031 0.000 1.017 62 R CA 0.677 56.798 56.100 0.036 0.000 1.010 62 R CB -0.025 30.297 30.300 0.037 0.000 0.900 62 R HN 0.632 nan 8.270 nan 0.000 0.469 63 Q N -0.812 119.006 119.800 0.031 0.000 2.387 63 Q HA 0.045 4.369 4.340 -0.027 0.000 0.212 63 Q C 1.894 177.910 176.000 0.026 0.000 0.925 63 Q CA 0.566 56.383 55.803 0.024 0.000 0.901 63 Q CB 0.672 29.422 28.738 0.020 0.000 1.020 63 Q HN 0.094 nan 8.270 nan 0.000 0.545 64 V N 0.962 120.896 119.914 0.033 0.000 2.649 64 V HA -0.193 3.911 4.120 -0.027 0.000 0.248 64 V C 1.553 177.669 176.094 0.037 0.000 1.054 64 V CA 1.757 64.078 62.300 0.035 0.000 1.073 64 V CB -0.152 31.698 31.823 0.045 0.000 0.699 64 V HN 0.608 nan 8.190 nan 0.000 0.463 65 Q N -0.945 118.879 119.800 0.040 0.000 4.507 65 Q HA -0.207 4.117 4.340 -0.027 0.000 0.239 65 Q C 0.997 177.023 176.000 0.043 0.000 2.364 65 Q CA 1.284 57.110 55.803 0.038 0.000 0.527 65 Q CB -2.136 26.620 28.738 0.030 0.000 0.428 65 Q HN 0.582 nan 8.270 nan 0.000 0.727 66 G N 1.543 110.371 108.800 0.046 0.000 2.516 66 G HA2 0.573 4.517 3.960 -0.027 0.000 0.276 66 G HA3 0.573 4.517 3.960 -0.027 0.000 0.276 66 G C -2.354 172.585 174.900 0.065 0.000 1.390 66 G CA -0.325 44.805 45.100 0.051 0.000 1.050 66 G HN 0.405 nan 8.290 nan 0.000 0.519 67 P HA 0.351 nan 4.420 nan 0.000 0.275 67 P C -0.857 176.508 177.300 0.108 0.000 1.227 67 P CA -0.038 63.118 63.100 0.093 0.000 0.781 67 P CB 1.812 33.571 31.700 0.097 0.000 0.906 68 V N 3.895 123.885 119.914 0.127 0.000 3.087 68 V HA 0.567 4.671 4.120 -0.027 0.000 0.306 68 V C -1.453 174.754 176.094 0.187 0.000 1.187 68 V CA -0.913 61.476 62.300 0.147 0.000 0.999 68 V CB 2.595 34.492 31.823 0.122 0.000 1.049 68 V HN 0.418 nan 8.190 nan 0.000 0.431 69 L N 5.449 126.819 121.223 0.245 0.000 2.431 69 L HA 0.940 5.264 4.340 -0.027 0.000 0.266 69 L C -0.806 176.323 176.870 0.432 0.000 0.978 69 L CA -0.201 54.825 54.840 0.309 0.000 0.822 69 L CB 2.050 44.261 42.059 0.253 0.000 1.310 69 L HN 0.744 nan 8.230 nan 0.000 0.409 70 V N 1.173 121.318 119.914 0.385 0.000 3.160 70 V HA 1.047 5.151 4.120 -0.027 0.000 0.310 70 V C -1.314 174.958 176.094 0.297 0.000 1.181 70 V CA -0.528 61.983 62.300 0.352 0.000 1.047 70 V CB 1.970 33.902 31.823 0.182 0.000 1.068 70 V HN 0.989 nan 8.190 nan 0.000 0.441 71 E N -0.411 119.885 120.200 0.160 0.000 2.375 71 E HA 0.613 4.946 4.350 -0.027 0.000 0.280 71 E C -2.066 174.480 176.600 -0.090 0.000 0.972 71 E CA -0.676 55.657 56.400 -0.112 0.000 0.782 71 E CB 2.245 31.527 29.700 -0.695 0.000 1.229 71 E HN 0.716 nan 8.360 nan 0.000 0.439 72 D N 1.282 121.613 120.400 -0.115 0.000 2.527 72 D HA 0.500 5.124 4.640 -0.027 0.000 0.233 72 D C -0.857 175.401 176.300 -0.070 0.000 1.063 72 D CA -0.706 53.250 54.000 -0.073 0.000 0.880 72 D CB 2.320 43.089 40.800 -0.053 0.000 1.457 72 D HN 0.467 nan 8.370 nan 0.000 0.475 73 T N 0.878 115.411 114.554 -0.035 0.000 2.906 73 T HA 0.308 4.641 4.350 -0.027 0.000 0.302 73 T C -0.257 174.420 174.700 -0.038 0.000 1.002 73 T CA -0.410 61.699 62.100 0.014 0.000 0.988 73 T CB 0.468 69.409 68.868 0.121 0.000 0.972 73 T HN 0.374 nan 8.240 nan 0.000 0.447 74 C N 3.537 122.764 119.300 -0.122 0.000 2.388 74 C HA 0.670 5.114 4.460 -0.027 0.000 0.362 74 C C 0.199 174.921 174.990 -0.447 0.000 1.266 74 C CA -0.907 57.957 59.018 -0.256 0.000 2.028 74 C CB -0.084 27.504 27.740 -0.254 0.000 2.440 74 C HN 0.773 nan 8.230 nan 0.000 0.547 75 L N 3.631 124.477 121.223 -0.630 0.000 2.294 75 L HA 0.524 4.848 4.340 -0.027 0.000 0.283 75 L C -0.760 175.618 176.870 -0.820 0.000 1.015 75 L CA 0.181 54.458 54.840 -0.938 0.000 0.831 75 L CB 0.319 41.562 42.059 -1.360 0.000 1.217 75 L HN 0.843 nan 8.230 nan 0.000 0.420 76 C N 5.678 124.495 119.300 -0.804 0.000 2.301 76 C HA 0.555 4.998 4.460 -0.027 0.000 0.323 76 C C -0.463 174.310 174.990 -0.361 0.000 1.265 76 C CA -0.957 57.588 59.018 -0.789 0.000 1.503 76 C CB -0.064 26.842 27.740 -1.389 0.000 2.195 76 C HN 0.499 nan 8.230 nan 0.000 0.477 77 F N 2.614 122.323 119.950 -0.403 0.000 2.411 77 F HA 0.280 4.789 4.527 -0.030 0.000 0.350 77 F C 1.249 176.927 175.800 -0.203 0.000 1.114 77 F CA -1.018 56.818 58.000 -0.273 0.000 1.135 77 F CB 0.186 39.016 39.000 -0.284 0.000 1.120 77 F HN 0.617 nan 8.300 nan 0.000 0.495 78 N N 1.754 120.500 118.700 0.076 0.000 2.244 78 N HA -0.108 4.615 4.740 -0.027 0.000 0.183 78 N C 1.919 177.420 175.510 -0.014 0.000 1.016 78 N CA 0.997 54.081 53.050 0.057 0.000 0.866 78 N CB 0.057 38.594 38.487 0.084 0.000 0.980 78 N HN 0.688 nan 8.380 nan 0.000 0.430 79 A N 1.003 123.778 122.820 -0.075 0.000 1.978 79 A HA -0.071 4.233 4.320 -0.027 0.000 0.220 79 A C 1.586 178.974 177.584 -0.327 0.000 1.170 79 A CA 1.071 52.991 52.037 -0.194 0.000 0.636 79 A CB -0.450 18.352 19.000 -0.329 0.000 0.810 79 A HN 0.237 nan 8.150 nan 0.000 0.448 80 L N -0.998 120.060 121.223 -0.274 0.000 2.848 80 L HA 0.306 4.630 4.340 -0.027 0.000 0.240 80 L C 1.418 178.207 176.870 -0.135 0.000 1.232 80 L CA 0.265 54.952 54.840 -0.256 0.000 1.031 80 L CB -0.467 41.432 42.059 -0.266 0.000 1.338 80 L HN 0.523 nan 8.230 nan 0.000 0.509 81 G N 0.305 109.059 108.800 -0.076 0.000 2.166 81 G HA2 -0.276 3.667 3.960 -0.027 0.000 0.260 81 G HA3 -0.276 3.667 3.960 -0.027 0.000 0.260 81 G C 0.958 175.845 174.900 -0.022 0.000 0.986 81 G CA 0.343 45.427 45.100 -0.027 0.000 0.683 81 G HN 0.755 nan 8.290 nan 0.000 0.527 82 G N -1.933 106.829 108.800 -0.064 0.000 2.195 82 G HA2 -0.131 3.813 3.960 -0.027 0.000 0.224 82 G HA3 -0.131 3.813 3.960 -0.027 0.000 0.224 82 G C 0.443 175.187 174.900 -0.260 0.000 0.990 82 G CA 0.410 45.434 45.100 -0.127 0.000 0.639 82 G HN 1.250 nan 8.290 nan 0.000 0.514 83 L N 1.344 122.423 121.223 -0.240 0.000 2.466 83 L HA 0.365 4.688 4.340 -0.027 0.000 0.257 83 L C -0.222 176.264 176.870 -0.639 0.000 1.189 83 L CA -1.544 53.101 54.840 -0.325 0.000 0.813 83 L CB 0.671 42.608 42.059 -0.204 0.000 1.118 83 L HN -0.082 nan 8.230 nan 0.000 0.471 84 P HA -0.074 nan 4.420 nan 0.000 0.226 84 P C 0.982 178.072 177.300 -0.351 0.000 1.153 84 P CA 1.241 63.954 63.100 -0.645 0.000 0.777 84 P CB 0.234 31.309 31.700 -1.043 0.000 0.794 85 G N 1.826 110.332 108.800 -0.491 0.000 2.660 85 G HA2 -0.271 3.673 3.960 -0.027 0.000 0.321 85 G HA3 -0.271 3.673 3.960 -0.027 0.000 0.321 85 G C -1.337 173.338 174.900 -0.375 0.000 1.246 85 G CA 1.081 45.931 45.100 -0.416 0.000 1.000 85 G HN 0.221 nan 8.290 nan 0.000 0.550 86 P HA 0.076 nan 4.420 nan 0.000 0.237 86 P C 0.405 177.457 177.300 -0.413 0.000 1.178 86 P CA 1.274 64.099 63.100 -0.459 0.000 0.766 86 P CB -0.131 31.237 31.700 -0.554 0.000 0.876 87 Y N -1.378 118.963 120.300 0.068 0.000 2.625 87 Y HA 0.211 4.753 4.550 -0.013 0.000 0.285 87 Y C 1.960 177.994 175.900 0.223 0.000 1.168 87 Y CA -0.683 57.588 58.100 0.286 0.000 1.250 87 Y CB -0.849 37.872 38.460 0.435 0.000 1.130 87 Y HN -0.154 nan 8.280 nan 0.000 0.526 88 I N 1.033 121.633 120.570 0.050 0.000 2.394 88 I HA -0.227 3.926 4.170 -0.027 0.000 0.251 88 I C 2.401 178.547 176.117 0.047 0.000 1.136 88 I CA 1.484 62.790 61.300 0.010 0.000 1.425 88 I CB -0.206 37.705 38.000 -0.148 0.000 1.079 88 I HN 0.173 nan 8.210 nan 0.000 0.425 89 K N -0.280 120.022 120.400 -0.163 0.000 2.113 89 K HA -0.239 4.065 4.320 -0.027 0.000 0.208 89 K C 1.992 178.430 176.600 -0.271 0.000 1.047 89 K CA 2.242 58.324 56.287 -0.342 0.000 0.928 89 K CB -0.391 31.670 32.500 -0.732 0.000 0.716 89 K HN 0.493 nan 8.250 nan 0.000 0.446 90 W N -0.510 120.877 121.300 0.145 0.000 2.480 90 W HA 0.057 4.712 4.660 -0.008 0.000 0.299 90 W C 1.896 178.421 176.519 0.010 0.000 1.187 90 W CA -0.228 57.148 57.345 0.051 0.000 1.347 90 W CB -0.581 28.879 29.460 -0.001 0.000 1.121 90 W HN -0.078 nan 8.180 nan 0.000 0.533 91 F N 0.172 120.260 119.950 0.230 0.000 2.126 91 F HA -0.246 4.264 4.527 -0.030 0.000 0.299 91 F C 2.326 178.194 175.800 0.113 0.000 1.096 91 F CA 1.104 59.185 58.000 0.134 0.000 1.255 91 F CB -1.091 37.949 39.000 0.066 0.000 0.997 91 F HN -0.187 nan 8.300 nan 0.000 0.479 92 L N 0.536 121.924 121.223 0.274 0.000 2.083 92 L HA -0.199 4.125 4.340 -0.027 0.000 0.209 92 L C 2.282 179.236 176.870 0.140 0.000 1.083 92 L CA 1.767 56.724 54.840 0.195 0.000 0.752 92 L CB -0.994 41.167 42.059 0.170 0.000 0.899 92 L HN 0.258 nan 8.230 nan 0.000 0.433 93 E N -1.163 119.110 120.200 0.122 0.000 2.150 93 E HA -0.180 4.153 4.350 -0.027 0.000 0.193 93 E C 1.511 178.168 176.600 0.096 0.000 0.985 93 E CA 0.829 57.291 56.400 0.103 0.000 0.814 93 E CB 0.213 29.988 29.700 0.126 0.000 0.752 93 E HN 0.317 nan 8.360 nan 0.000 0.466 94 K N -0.439 120.018 120.400 0.094 0.000 2.354 94 K HA 0.143 4.446 4.320 -0.027 0.000 0.194 94 K C 1.600 178.247 176.600 0.079 0.000 1.045 94 K CA 0.231 56.554 56.287 0.060 0.000 1.026 94 K CB 0.820 33.318 32.500 -0.003 0.000 0.866 94 K HN 0.247 nan 8.250 nan 0.000 0.530 95 L N -0.074 121.221 121.223 0.121 0.000 2.902 95 L HA 0.139 4.463 4.340 -0.027 0.000 0.254 95 L C -0.358 176.596 176.870 0.140 0.000 1.115 95 L CA -0.185 54.739 54.840 0.140 0.000 0.947 95 L CB 0.378 42.556 42.059 0.198 0.000 1.369 95 L HN -0.063 nan 8.230 nan 0.000 0.538 96 K N -1.094 119.391 120.400 0.142 0.000 0.847 96 K HA -0.193 4.111 4.320 -0.027 0.000 0.800 96 K C -2.218 174.483 176.600 0.167 0.000 2.306 96 K CA 0.258 56.627 56.287 0.137 0.000 1.514 96 K CB -1.640 30.924 32.500 0.108 0.000 2.737 96 K HN -0.182 nan 8.250 nan 0.000 0.219 97 P HA -0.170 nan 4.420 nan 0.000 0.216 97 P C 1.325 178.727 177.300 0.170 0.000 1.150 97 P CA 1.333 64.543 63.100 0.182 0.000 0.843 97 P CB 0.152 31.946 31.700 0.156 0.000 0.787 98 E N -0.484 119.800 120.200 0.139 0.000 2.049 98 E HA -0.158 4.176 4.350 -0.027 0.000 0.198 98 E C 2.225 178.932 176.600 0.177 0.000 1.007 98 E CA 1.945 58.430 56.400 0.141 0.000 0.809 98 E CB -1.129 28.636 29.700 0.108 0.000 0.749 98 E HN 0.220 nan 8.360 nan 0.000 0.450 99 G N 0.528 109.427 108.800 0.165 0.000 2.448 99 G HA2 -0.152 3.792 3.960 -0.027 0.000 0.218 99 G HA3 -0.152 3.792 3.960 -0.027 0.000 0.218 99 G C 1.762 176.785 174.900 0.206 0.000 1.135 99 G CA 0.248 45.450 45.100 0.170 0.000 0.784 99 G HN 0.173 nan 8.290 nan 0.000 0.543 100 L N -0.328 121.040 121.223 0.241 0.000 2.093 100 L HA -0.068 4.255 4.340 -0.027 0.000 0.208 100 L C 2.581 179.592 176.870 0.236 0.000 1.085 100 L CA 1.401 56.419 54.840 0.298 0.000 0.755 100 L CB -0.441 41.827 42.059 0.349 0.000 0.904 100 L HN 0.315 nan 8.230 nan 0.000 0.435 101 H N 0.075 119.198 119.070 0.088 0.000 2.462 101 H HA -0.109 4.430 4.556 -0.029 0.000 0.292 101 H C 2.243 177.594 175.328 0.037 0.000 1.049 101 H CA 1.296 57.350 56.048 0.010 0.000 1.334 101 H CB 0.193 29.962 29.762 0.011 0.000 1.404 101 H HN 0.310 nan 8.280 nan 0.000 0.544 102 Q N -0.519 119.295 119.800 0.024 0.000 2.230 102 Q HA -0.077 4.246 4.340 -0.027 0.000 0.202 102 Q C 1.846 177.861 176.000 0.025 0.000 0.963 102 Q CA 0.743 56.539 55.803 -0.011 0.000 0.866 102 Q CB 0.082 28.861 28.738 0.069 0.000 0.931 102 Q HN 0.341 nan 8.270 nan 0.000 0.452 103 L N 0.314 121.594 121.223 0.095 0.000 2.129 103 L HA -0.171 4.153 4.340 -0.027 0.000 0.212 103 L C 1.637 178.610 176.870 0.171 0.000 1.087 103 L CA 1.672 56.606 54.840 0.157 0.000 0.757 103 L CB -0.309 41.881 42.059 0.218 0.000 0.896 103 L HN 0.253 nan 8.230 nan 0.000 0.434 104 L N -1.547 119.705 121.223 0.050 0.000 2.685 104 L HA 0.157 4.481 4.340 -0.027 0.000 0.233 104 L C 2.158 179.070 176.870 0.070 0.000 1.173 104 L CA 0.182 55.078 54.840 0.094 0.000 0.961 104 L CB -0.555 41.426 42.059 -0.130 0.000 1.217 104 L HN 0.138 nan 8.230 nan 0.000 0.478 105 A N 0.583 123.410 122.820 0.012 0.000 1.978 105 A HA -0.106 4.198 4.320 -0.027 0.000 0.220 105 A C 2.046 179.606 177.584 -0.041 0.000 1.170 105 A CA 1.794 53.804 52.037 -0.045 0.000 0.636 105 A CB -0.525 18.453 19.000 -0.037 0.000 0.810 105 A HN 0.446 nan 8.150 nan 0.000 0.448 106 G N -2.139 106.624 108.800 -0.062 0.000 3.434 106 G HA2 0.447 4.391 3.960 -0.027 0.000 0.258 106 G HA3 0.447 4.391 3.960 -0.027 0.000 0.258 106 G C -0.250 174.345 174.900 -0.509 0.000 1.128 106 G CA -0.312 44.618 45.100 -0.284 0.000 0.792 106 G HN 0.234 nan 8.290 nan 0.000 0.539 107 F N -0.437 119.489 119.950 -0.040 0.000 2.507 107 F HA 0.394 4.908 4.527 -0.023 0.000 0.328 107 F C 1.062 176.836 175.800 -0.044 0.000 1.136 107 F CA -0.912 57.069 58.000 -0.033 0.000 0.930 107 F CB 2.302 41.286 39.000 -0.027 0.000 1.166 107 F HN 0.034 nan 8.300 nan 0.000 0.436 108 E N 0.717 120.987 120.200 0.117 0.000 2.150 108 E HA -0.183 4.151 4.350 -0.027 0.000 0.193 108 E C -0.011 176.622 176.600 0.054 0.000 0.985 108 E CA 0.643 57.077 56.400 0.057 0.000 0.814 108 E CB 0.165 29.883 29.700 0.031 0.000 0.752 108 E HN 0.537 nan 8.360 nan 0.000 0.466 109 D N 0.384 120.831 120.400 0.079 0.000 2.336 109 D HA -0.006 4.618 4.640 -0.027 0.000 0.249 109 D C 0.132 176.426 176.300 -0.011 0.000 1.213 109 D CA 0.122 54.142 54.000 0.034 0.000 0.870 109 D CB 0.656 41.481 40.800 0.042 0.000 1.076 109 D HN -0.166 nan 8.370 nan 0.000 0.483 110 K N 1.738 122.112 120.400 -0.044 0.000 2.372 110 K HA 0.090 4.394 4.320 -0.027 0.000 0.200 110 K C 0.409 176.932 176.600 -0.128 0.000 1.022 110 K CA -0.184 56.036 56.287 -0.112 0.000 1.125 110 K CB -0.142 32.308 32.500 -0.084 0.000 0.855 110 K HN 0.447 nan 8.250 nan 0.000 0.524 111 S N 0.864 116.527 115.700 -0.063 0.000 2.572 111 S HA 0.565 5.018 4.470 -0.027 0.000 0.279 111 S C 0.231 174.839 174.600 0.013 0.000 1.341 111 S CA -0.486 57.702 58.200 -0.021 0.000 1.043 111 S CB 1.388 64.599 63.200 0.018 0.000 0.887 111 S HN 0.270 nan 8.310 nan 0.000 0.516 112 A N 1.271 124.149 122.820 0.097 0.000 2.586 112 A HA 0.727 5.030 4.320 -0.027 0.000 0.290 112 A C -1.440 176.333 177.584 0.315 0.000 1.086 112 A CA -1.094 51.043 52.037 0.167 0.000 0.665 112 A CB 0.712 19.794 19.000 0.138 0.000 1.279 112 A HN 1.550 nan 8.150 nan 0.000 0.423 113 Y N -1.721 118.624 120.300 0.075 0.000 2.545 113 Y HA 0.858 5.384 4.550 -0.039 0.000 0.348 113 Y C -0.166 175.587 175.900 -0.245 0.000 1.002 113 Y CA -0.965 57.150 58.100 0.024 0.000 1.039 113 Y CB 1.653 40.130 38.460 0.028 0.000 1.271 113 Y HN 1.177 nan 8.280 nan 0.000 0.467 114 A N 3.413 126.105 122.820 -0.213 0.000 2.276 114 A HA 0.665 4.969 4.320 -0.027 0.000 0.316 114 A C -1.676 175.865 177.584 -0.071 0.000 1.229 114 A CA -0.626 51.124 52.037 -0.479 0.000 0.851 114 A CB 0.866 19.409 19.000 -0.763 0.000 1.165 114 A HN 0.757 nan 8.150 nan 0.000 0.513 115 L N 2.668 123.846 121.223 -0.076 0.000 2.329 115 L HA 0.649 4.972 4.340 -0.027 0.000 0.279 115 L C -0.670 176.265 176.870 0.109 0.000 1.014 115 L CA -0.229 54.668 54.840 0.095 0.000 0.814 115 L CB 1.505 43.624 42.059 0.100 0.000 1.257 115 L HN 0.759 nan 8.230 nan 0.000 0.424 116 C N 3.349 122.763 119.300 0.190 0.000 2.346 116 C HA 0.742 5.186 4.460 -0.027 0.000 0.326 116 C C -0.320 174.720 174.990 0.084 0.000 1.224 116 C CA -0.217 58.893 59.018 0.153 0.000 1.408 116 C CB 0.399 28.292 27.740 0.256 0.000 2.089 116 C HN 0.905 nan 8.230 nan 0.000 0.456 117 T N 6.674 121.221 114.554 -0.011 0.000 2.842 117 T HA 0.430 4.764 4.350 -0.027 0.000 0.308 117 T C -0.542 174.143 174.700 -0.026 0.000 1.041 117 T CA 0.052 62.171 62.100 0.032 0.000 0.964 117 T CB 0.072 68.953 68.868 0.023 0.000 0.972 117 T HN 0.497 nan 8.240 nan 0.000 0.460 118 F N 2.120 122.149 119.950 0.133 0.000 2.382 118 F HA 0.631 5.303 4.527 0.242 0.000 0.331 118 F C 0.752 176.662 175.800 0.183 0.000 1.121 118 F CA -0.571 57.523 58.000 0.157 0.000 1.183 118 F CB 0.908 39.998 39.000 0.150 0.000 1.207 118 F HN 0.549 nan 8.300 nan 0.000 0.555 119 A N 3.542 126.585 122.820 0.372 0.000 2.408 119 A HA 0.709 5.013 4.320 -0.027 0.000 0.295 119 A C -2.031 175.700 177.584 0.245 0.000 1.040 119 A CA -0.550 51.622 52.037 0.225 0.000 0.707 119 A CB 1.279 20.356 19.000 0.128 0.000 1.235 119 A HN 0.677 nan 8.150 nan 0.000 0.418 120 L N 1.962 123.311 121.223 0.209 0.000 2.381 120 L HA 0.920 5.244 4.340 -0.027 0.000 0.268 120 L C -0.204 176.746 176.870 0.132 0.000 0.997 120 L CA 0.125 55.095 54.840 0.217 0.000 0.818 120 L CB 2.169 44.423 42.059 0.324 0.000 1.310 120 L HN 0.835 nan 8.230 nan 0.000 0.416 121 S N 1.271 117.052 115.700 0.134 0.000 2.588 121 S HA 0.826 5.279 4.470 -0.027 0.000 0.275 121 S C -0.486 174.181 174.600 0.110 0.000 1.130 121 S CA 0.062 58.323 58.200 0.102 0.000 0.855 121 S CB 1.372 64.623 63.200 0.085 0.000 1.116 121 S HN 0.997 nan 8.310 nan 0.000 0.472 129 V N 3.124 123.036 119.914 -0.003 0.000 2.599 129 V HA 0.218 4.321 4.120 -0.027 0.000 0.300 129 V C 0.783 176.828 176.094 -0.083 0.000 1.034 129 V CA 0.281 62.571 62.300 -0.017 0.000 1.115 129 V CB 0.359 32.180 31.823 -0.003 0.000 0.934 129 V HN 0.424 nan 8.190 nan 0.000 0.485 130 R N 5.030 125.443 120.500 -0.144 0.000 2.338 130 R HA 0.531 4.855 4.340 -0.027 0.000 0.317 130 R C -1.020 174.957 176.300 -0.538 0.000 0.968 130 R CA -0.607 55.273 56.100 -0.367 0.000 0.849 130 R CB 1.153 31.161 30.300 -0.488 0.000 1.128 130 R HN 0.666 nan 8.270 nan 0.000 0.448 131 L N 4.797 125.675 121.223 -0.574 0.000 2.325 131 L HA 0.535 4.858 4.340 -0.027 0.000 0.279 131 L C -0.617 175.791 176.870 -0.770 0.000 1.054 131 L CA -0.665 53.901 54.840 -0.455 0.000 0.804 131 L CB 0.945 42.888 42.059 -0.194 0.000 1.200 131 L HN 0.430 nan 8.230 nan 0.000 0.436 132 F N 1.429 121.402 119.950 0.039 0.000 2.507 132 F HA 0.553 5.051 4.527 -0.048 0.000 0.328 132 F C 0.077 175.948 175.800 0.119 0.000 1.136 132 F CA -0.625 57.408 58.000 0.055 0.000 0.930 132 F CB 1.514 40.536 39.000 0.038 0.000 1.166 132 F HN 0.292 nan 8.300 nan 0.000 0.436 133 R N 1.101 121.731 120.500 0.217 0.000 2.711 133 R HA 0.845 5.168 4.340 -0.027 0.000 0.284 133 R C -0.409 175.991 176.300 0.165 0.000 0.968 133 R CA -1.136 55.063 56.100 0.167 0.000 0.924 133 R CB 2.301 32.657 30.300 0.094 0.000 1.162 133 R HN 0.867 nan 8.270 nan 0.000 0.465 134 G N 1.434 110.339 108.800 0.176 0.000 2.732 134 G HA2 0.465 4.408 3.960 -0.027 0.000 0.295 134 G HA3 0.465 4.408 3.960 -0.027 0.000 0.295 134 G C -1.504 173.525 174.900 0.216 0.000 1.456 134 G CA -0.619 44.590 45.100 0.181 0.000 1.050 134 G HN 0.484 nan 8.290 nan 0.000 0.525 135 R N 0.933 121.555 120.500 0.203 0.000 2.513 135 R HA 0.703 5.027 4.340 -0.027 0.000 0.301 135 R C -1.239 175.218 176.300 0.261 0.000 0.968 135 R CA -0.436 55.793 56.100 0.215 0.000 0.872 135 R CB 2.114 32.484 30.300 0.117 0.000 1.177 135 R HN 0.437 nan 8.270 nan 0.000 0.444 136 T N 1.852 116.607 114.554 0.334 0.000 2.885 136 T HA 0.543 4.877 4.350 -0.027 0.000 0.285 136 T C -0.970 173.978 174.700 0.413 0.000 1.019 136 T CA -0.350 61.995 62.100 0.407 0.000 1.010 136 T CB 1.456 70.678 68.868 0.589 0.000 1.022 136 T HN 0.606 nan 8.240 nan 0.000 0.466 137 S N 1.237 117.169 115.700 0.387 0.000 2.566 137 S HA 0.935 5.389 4.470 -0.027 0.000 0.298 137 S C 0.168 174.922 174.600 0.257 0.000 1.083 137 S CA -0.443 57.964 58.200 0.346 0.000 0.978 137 S CB 1.793 65.108 63.200 0.191 0.000 1.073 137 S HN 1.085 nan 8.310 nan 0.000 0.491 138 G N 1.171 110.044 108.800 0.121 0.000 2.604 138 G HA2 0.664 4.608 3.960 -0.027 0.000 0.242 138 G HA3 0.664 4.608 3.960 -0.027 0.000 0.242 138 G C -1.853 172.900 174.900 -0.245 0.000 1.208 138 G CA -0.669 44.230 45.100 -0.334 0.000 0.912 138 G HN 0.736 nan 8.290 nan 0.000 0.502 139 R N -0.797 119.441 120.500 -0.436 0.000 2.716 139 R HA 0.541 4.864 4.340 -0.027 0.000 0.271 139 R C -1.915 174.235 176.300 -0.250 0.000 1.028 139 R CA -0.701 55.258 56.100 -0.234 0.000 0.883 139 R CB 0.668 30.874 30.300 -0.157 0.000 1.250 139 R HN 0.469 nan 8.270 nan 0.000 0.465 140 I N 2.657 123.116 120.570 -0.185 0.000 2.342 140 I HA 0.380 4.533 4.170 -0.027 0.000 0.291 140 I C 0.745 176.846 176.117 -0.027 0.000 1.010 140 I CA -0.686 60.527 61.300 -0.146 0.000 1.308 140 I CB 0.999 38.771 38.000 -0.379 0.000 1.400 140 I HN 0.567 nan 8.210 nan 0.000 0.488 141 V N 2.958 122.832 119.914 -0.066 0.000 3.141 141 V HA 0.915 5.019 4.120 -0.027 0.000 0.312 141 V C 0.079 175.833 176.094 -0.566 0.000 1.157 141 V CA -1.245 60.920 62.300 -0.226 0.000 1.041 141 V CB 1.537 33.259 31.823 -0.169 0.000 1.071 141 V HN 0.780 nan 8.190 nan 0.000 0.441 142 A N 2.217 124.499 122.820 -0.897 0.000 2.492 142 A HA 0.621 4.924 4.320 -0.027 0.000 0.254 142 A C -2.150 175.280 177.584 -0.256 0.000 1.091 142 A CA -1.001 50.612 52.037 -0.706 0.000 0.768 142 A CB -0.936 17.795 19.000 -0.448 0.000 1.028 142 A HN 0.838 nan 8.150 nan 0.000 0.498 143 P HA 0.025 nan 4.420 nan 0.000 0.261 143 P C -0.281 177.008 177.300 -0.018 0.000 1.158 143 P CA 0.888 63.974 63.100 -0.023 0.000 0.758 143 P CB 0.221 31.934 31.700 0.021 0.000 0.763 144 R N 2.043 122.546 120.500 0.005 0.000 2.566 144 R HA 0.635 4.959 4.340 -0.027 0.000 0.271 144 R C -0.590 175.730 176.300 0.033 0.000 1.071 144 R CA -0.403 55.702 56.100 0.009 0.000 0.915 144 R CB 2.320 32.616 30.300 -0.007 0.000 1.228 144 R HN 0.775 nan 8.270 nan 0.000 0.449 145 G N 0.560 109.380 108.800 0.032 0.000 2.587 145 G HA2 -0.170 3.774 3.960 -0.027 0.000 0.686 145 G HA3 -0.170 3.774 3.960 -0.027 0.000 0.686 145 G C -0.008 174.917 174.900 0.042 0.000 1.236 145 G CA -0.668 44.456 45.100 0.040 0.000 0.820 145 G HN 0.687 nan 8.290 nan 0.000 0.645 146 C N 0.483 119.805 119.300 0.038 0.000 2.791 146 C HA 0.303 4.747 4.460 -0.027 0.000 0.270 146 C C 0.921 175.933 174.990 0.036 0.000 1.257 146 C CA 0.635 59.672 59.018 0.032 0.000 1.699 146 C CB -1.138 26.615 27.740 0.022 0.000 1.904 146 C HN 0.619 nan 8.230 nan 0.000 0.603 147 Q N 0.408 120.238 119.800 0.049 0.000 2.616 147 Q HA 0.414 4.738 4.340 -0.027 0.000 0.250 147 Q C -0.783 175.272 176.000 0.091 0.000 0.991 147 Q CA 0.058 55.897 55.803 0.060 0.000 0.707 147 Q CB 1.165 29.931 28.738 0.048 0.000 1.247 147 Q HN 0.336 nan 8.270 nan 0.000 0.491 148 D N 0.593 121.048 120.400 0.093 0.000 2.010 148 D HA -0.191 4.432 4.640 -0.027 0.000 0.171 148 D C -0.940 175.438 176.300 0.131 0.000 1.074 148 D CA 0.378 54.429 54.000 0.085 0.000 1.063 148 D CB -1.048 39.787 40.800 0.058 0.000 1.181 148 D HN 0.661 nan 8.370 nan 0.000 0.551 149 F N 1.141 121.047 119.950 -0.073 0.000 2.471 149 F HA 0.371 4.870 4.527 -0.047 0.000 0.365 149 F C 1.774 177.454 175.800 -0.199 0.000 1.095 149 F CA 0.362 58.281 58.000 -0.134 0.000 1.174 149 F CB 0.098 38.998 39.000 -0.167 0.000 1.105 149 F HN 0.287 nan 8.300 nan 0.000 0.535 150 G N 7.539 116.358 108.800 0.032 0.000 2.698 150 G HA2 -0.389 3.555 3.960 -0.027 0.000 0.346 150 G HA3 -0.389 3.555 3.960 -0.027 0.000 0.346 150 G C 0.679 175.488 174.900 -0.152 0.000 1.287 150 G CA 0.706 45.680 45.100 -0.211 0.000 0.990 150 G HN 0.979 nan 8.290 nan 0.000 0.545 151 W N 0.787 122.025 121.300 -0.104 0.000 3.405 151 W HA 0.341 4.942 4.660 -0.098 0.000 0.300 151 W C 1.072 177.614 176.519 0.039 0.000 1.286 151 W CA 0.459 57.794 57.345 -0.017 0.000 1.762 151 W CB -0.342 29.098 29.460 -0.032 0.000 1.087 151 W HN 0.262 nan 8.180 nan 0.000 0.703 152 D N 2.649 123.037 120.400 -0.020 0.000 2.116 152 D HA -0.163 4.461 4.640 -0.027 0.000 0.193 152 D C -0.596 175.864 176.300 0.267 0.000 0.998 152 D CA 1.816 55.920 54.000 0.173 0.000 0.836 152 D CB -1.612 39.221 40.800 0.054 0.000 0.951 152 D HN 0.112 nan 8.370 nan 0.000 0.449 153 P HA -0.103 nan 4.420 nan 0.000 0.218 153 P C 1.344 178.723 177.300 0.133 0.000 1.146 153 P CA 1.111 64.293 63.100 0.136 0.000 0.813 153 P CB -0.175 31.587 31.700 0.102 0.000 0.778 154 C N -4.710 114.712 119.300 0.204 0.000 2.855 154 C HA 0.450 4.894 4.460 -0.027 0.000 0.279 154 C C 0.351 175.456 174.990 0.191 0.000 1.270 154 C CA -0.913 58.197 59.018 0.153 0.000 1.702 154 C CB -2.119 25.727 27.740 0.176 0.000 1.949 154 C HN 0.021 nan 8.230 nan 0.000 0.618 155 F N 2.477 122.472 119.950 0.076 0.000 2.445 155 F HA 0.481 5.012 4.527 0.006 0.000 0.348 155 F C -0.232 175.491 175.800 -0.129 0.000 1.125 155 F CA -0.641 57.350 58.000 -0.016 0.000 0.983 155 F CB 0.857 39.912 39.000 0.091 0.000 1.198 155 F HN 0.276 nan 8.300 nan 0.000 0.436 156 Q N 8.989 128.360 119.800 -0.714 0.000 2.368 156 Q HA 0.412 4.736 4.340 -0.027 0.000 0.256 156 Q C -2.573 172.904 176.000 -0.872 0.000 0.980 156 Q CA -2.434 53.017 55.803 -0.587 0.000 0.887 156 Q CB 1.337 29.891 28.738 -0.307 0.000 1.221 156 Q HN 0.315 nan 8.270 nan 0.000 0.458 157 P HA 0.040 nan 4.420 nan 0.000 0.274 157 P C -0.861 176.403 177.300 -0.060 0.000 1.231 157 P CA -0.203 62.655 63.100 -0.404 0.000 0.790 157 P CB 0.765 32.428 31.700 -0.063 0.000 0.951 158 D N 0.898 121.297 120.400 -0.001 0.000 2.455 158 D HA 0.274 4.897 4.640 -0.027 0.000 0.241 158 D C 1.630 177.923 176.300 -0.012 0.000 1.138 158 D CA 1.411 55.411 54.000 0.000 0.000 0.877 158 D CB 0.022 40.831 40.800 0.017 0.000 1.187 158 D HN 0.713 nan 8.370 nan 0.000 0.451 159 G N 1.305 110.004 108.800 -0.169 0.000 2.213 159 G HA2 -0.229 3.715 3.960 -0.027 0.000 0.226 159 G HA3 -0.229 3.715 3.960 -0.027 0.000 0.226 159 G C -0.265 174.194 174.900 -0.734 0.000 0.992 159 G CA -0.181 44.632 45.100 -0.478 0.000 0.632 159 G HN 0.454 nan 8.290 nan 0.000 0.511 160 Y N -0.318 119.964 120.300 -0.029 0.000 2.545 160 Y HA 0.652 5.187 4.550 -0.025 0.000 0.348 160 Y C 1.024 176.896 175.900 -0.047 0.000 1.002 160 Y CA -1.000 57.086 58.100 -0.024 0.000 1.039 160 Y CB 1.339 39.797 38.460 -0.003 0.000 1.271 160 Y HN -0.082 nan 8.280 nan 0.000 0.467 161 E N 0.788 121.062 120.200 0.123 0.000 2.122 161 E HA -0.053 4.280 4.350 -0.027 0.000 0.190 161 E C -0.385 176.240 176.600 0.041 0.000 0.977 161 E CA 0.659 57.089 56.400 0.050 0.000 0.820 161 E CB 0.263 29.985 29.700 0.036 0.000 0.770 161 E HN 0.718 nan 8.360 nan 0.000 0.462 162 Q N 1.339 121.183 119.800 0.073 0.000 2.241 162 Q HA 0.294 4.618 4.340 -0.027 0.000 0.254 162 Q C 0.146 176.157 176.000 0.018 0.000 0.917 162 Q CA -0.436 55.391 55.803 0.039 0.000 0.919 162 Q CB 0.752 29.517 28.738 0.045 0.000 1.237 162 Q HN -0.115 nan 8.270 nan 0.000 0.434 163 T N -1.214 113.341 114.554 0.002 0.000 2.795 163 T HA -0.040 4.294 4.350 -0.027 0.000 0.314 163 T C 0.653 175.423 174.700 0.117 0.000 1.069 163 T CA -0.260 61.841 62.100 0.001 0.000 1.071 163 T CB 0.209 69.097 68.868 0.033 0.000 0.988 163 T HN 0.506 nan 8.240 nan 0.000 0.543 164 Y N 0.999 121.384 120.300 0.142 0.000 2.298 164 Y HA -0.027 4.507 4.550 -0.026 0.000 0.287 164 Y C 2.829 178.769 175.900 0.066 0.000 1.164 164 Y CA 0.742 58.916 58.100 0.123 0.000 1.229 164 Y CB -1.430 37.158 38.460 0.213 0.000 0.977 164 Y HN 0.861 nan 8.280 nan 0.000 0.538 165 A N -0.411 122.542 122.820 0.222 0.000 2.066 165 A HA -0.108 4.196 4.320 -0.027 0.000 0.218 165 A C 1.998 179.635 177.584 0.089 0.000 1.157 165 A CA 1.187 53.304 52.037 0.133 0.000 0.670 165 A CB -0.387 18.681 19.000 0.112 0.000 0.804 165 A HN 0.484 nan 8.150 nan 0.000 0.453 166 E N -0.719 119.531 120.200 0.084 0.000 2.442 166 E HA 0.108 4.442 4.350 -0.027 0.000 0.195 166 E C 0.062 176.688 176.600 0.043 0.000 1.030 166 E CA -0.078 56.354 56.400 0.053 0.000 0.869 166 E CB 0.022 29.747 29.700 0.043 0.000 0.857 166 E HN 0.633 nan 8.360 nan 0.000 0.505 167 M N 1.529 121.160 119.600 0.052 0.000 2.274 167 M HA 0.279 4.743 4.480 -0.027 0.000 0.344 167 M C -2.312 173.993 176.300 0.008 0.000 1.161 167 M CA -2.124 53.188 55.300 0.020 0.000 1.126 167 M CB 0.432 33.037 32.600 0.008 0.000 1.522 167 M HN -0.296 nan 8.290 nan 0.000 0.461 168 P HA 0.074 nan 4.420 nan 0.000 0.269 168 P C 0.053 177.332 177.300 -0.034 0.000 1.215 168 P CA -0.245 62.844 63.100 -0.017 0.000 0.780 168 P CB 0.516 32.205 31.700 -0.020 0.000 0.898 169 K N 1.673 122.051 120.400 -0.036 0.000 2.103 169 K HA -0.178 4.126 4.320 -0.027 0.000 0.207 169 K C 1.865 178.424 176.600 -0.067 0.000 1.048 169 K CA 1.844 58.100 56.287 -0.051 0.000 0.930 169 K CB -0.941 31.530 32.500 -0.048 0.000 0.716 169 K HN 0.500 nan 8.250 nan 0.000 0.444 170 A N 1.822 124.608 122.820 -0.057 0.000 1.892 170 A HA -0.274 4.030 4.320 -0.027 0.000 0.218 170 A C 2.204 179.734 177.584 -0.091 0.000 1.188 170 A CA 2.090 54.089 52.037 -0.064 0.000 0.631 170 A CB -0.553 18.419 19.000 -0.047 0.000 0.822 170 A HN 0.487 nan 8.150 nan 0.000 0.447 171 E N -0.611 119.537 120.200 -0.086 0.000 2.047 171 E HA -0.200 4.133 4.350 -0.027 0.000 0.191 171 E C 2.185 178.689 176.600 -0.160 0.000 0.987 171 E CA 1.270 57.602 56.400 -0.113 0.000 0.799 171 E CB -0.155 29.492 29.700 -0.087 0.000 0.752 171 E HN 0.575 nan 8.360 nan 0.000 0.449 172 K N 0.362 120.678 120.400 -0.140 0.000 2.002 172 K HA -0.167 4.136 4.320 -0.027 0.000 0.209 172 K C 1.754 178.219 176.600 -0.225 0.000 1.048 172 K CA 1.582 57.753 56.287 -0.194 0.000 0.930 172 K CB -0.109 32.281 32.500 -0.184 0.000 0.714 172 K HN 0.081 nan 8.250 nan 0.000 0.438 173 N N 0.596 119.195 118.700 -0.169 0.000 2.443 173 N HA -0.114 4.609 4.740 -0.027 0.000 0.184 173 N C 1.250 176.629 175.510 -0.218 0.000 1.037 173 N CA 1.002 53.973 53.050 -0.132 0.000 0.896 173 N CB -0.123 38.316 38.487 -0.079 0.000 0.959 173 N HN 0.286 nan 8.380 nan 0.000 0.442 174 A N -0.174 122.443 122.820 -0.340 0.000 2.123 174 A HA 0.076 4.379 4.320 -0.027 0.000 0.214 174 A C 1.820 178.799 177.584 -1.008 0.000 1.152 174 A CA 1.049 52.710 52.037 -0.626 0.000 0.728 174 A CB 0.141 18.930 19.000 -0.352 0.000 0.814 174 A HN 0.188 nan 8.150 nan 0.000 0.464 175 V N -3.059 116.544 119.914 -0.519 0.000 3.411 175 V HA 0.207 4.311 4.120 -0.027 0.000 0.287 175 V C 0.818 176.977 176.094 0.109 0.000 1.543 175 V CA 0.445 62.617 62.300 -0.212 0.000 1.028 175 V CB -0.725 31.050 31.823 -0.080 0.000 0.840 175 V HN 0.456 nan 8.190 nan 0.000 0.435 176 S N 1.212 116.935 115.700 0.038 0.000 2.596 176 S HA 0.141 4.595 4.470 -0.027 0.000 0.260 176 S C 1.363 176.114 174.600 0.251 0.000 1.336 176 S CA 0.793 59.025 58.200 0.054 0.000 0.993 176 S CB 0.413 63.407 63.200 -0.343 0.000 0.923 176 S HN 0.845 nan 8.310 nan 0.000 0.567 177 H N 0.662 119.906 119.070 0.290 0.000 2.357 177 H HA -0.195 4.255 4.556 -0.177 0.000 0.296 177 H C 2.153 177.606 175.328 0.209 0.000 1.108 177 H CA 1.807 58.008 56.048 0.255 0.000 1.273 177 H CB -0.309 29.600 29.762 0.245 0.000 1.367 177 H HN 0.675 nan 8.280 nan 0.000 0.498 178 R N -0.034 120.214 120.500 -0.421 0.000 2.115 178 R HA -0.095 4.229 4.340 -0.027 0.000 0.226 178 R C 2.036 178.373 176.300 0.061 0.000 1.100 178 R CA 1.039 57.071 56.100 -0.114 0.000 0.980 178 R CB -0.378 29.791 30.300 -0.219 0.000 0.875 178 R HN 0.428 nan 8.270 nan 0.000 0.445 179 F N 1.538 121.435 119.950 -0.089 0.000 2.069 179 F HA -0.185 4.319 4.527 -0.039 0.000 0.298 179 F C 2.014 177.824 175.800 0.017 0.000 1.113 179 F CA 1.484 59.460 58.000 -0.040 0.000 1.214 179 F CB -0.204 38.772 39.000 -0.041 0.000 0.978 179 F HN -0.103 nan 8.300 nan 0.000 0.474 180 R N 0.855 121.313 120.500 -0.070 0.000 2.119 180 R HA -0.205 4.119 4.340 -0.027 0.000 0.246 180 R C 2.377 178.618 176.300 -0.098 0.000 1.146 180 R CA 1.517 57.539 56.100 -0.130 0.000 0.962 180 R CB -1.602 28.778 30.300 0.132 0.000 0.863 180 R HN 0.505 nan 8.270 nan 0.000 0.442 181 A N 0.792 123.636 122.820 0.039 0.000 1.929 181 A HA -0.037 4.267 4.320 -0.027 0.000 0.216 181 A C 2.337 179.925 177.584 0.005 0.000 1.176 181 A CA 0.783 52.907 52.037 0.145 0.000 0.628 181 A CB -0.406 18.808 19.000 0.356 0.000 0.816 181 A HN 0.191 nan 8.150 nan 0.000 0.444 182 L N -0.907 120.230 121.223 -0.143 0.000 2.275 182 L HA -0.104 4.220 4.340 -0.027 0.000 0.215 182 L C 2.349 179.027 176.870 -0.320 0.000 1.119 182 L CA 0.254 54.872 54.840 -0.369 0.000 0.790 182 L CB -0.269 41.566 42.059 -0.373 0.000 0.919 182 L HN 0.338 nan 8.230 nan 0.000 0.443 183 L N -0.176 120.848 121.223 -0.331 0.000 2.056 183 L HA -0.184 4.140 4.340 -0.027 0.000 0.207 183 L C 2.414 179.209 176.870 -0.126 0.000 1.078 183 L CA 1.746 56.413 54.840 -0.288 0.000 0.749 183 L CB -0.409 41.394 42.059 -0.426 0.000 0.901 183 L HN 0.210 nan 8.230 nan 0.000 0.433 184 E N -1.122 119.040 120.200 -0.064 0.000 2.150 184 E HA -0.237 4.097 4.350 -0.027 0.000 0.193 184 E C 2.040 178.640 176.600 -0.000 0.000 0.985 184 E CA 1.012 57.453 56.400 0.069 0.000 0.814 184 E CB -0.154 29.665 29.700 0.198 0.000 0.752 184 E HN 0.291 nan 8.360 nan 0.000 0.466 185 L N 1.073 122.132 121.223 -0.273 0.000 2.072 185 L HA -0.159 4.165 4.340 -0.027 0.000 0.205 185 L C 2.034 178.859 176.870 -0.074 0.000 1.079 185 L CA 1.728 56.191 54.840 -0.628 0.000 0.752 185 L CB -0.162 41.450 42.059 -0.745 0.000 0.906 185 L HN -0.001 nan 8.230 nan 0.000 0.436 186 Q N -0.859 118.936 119.800 -0.009 0.000 2.123 186 Q HA -0.194 4.130 4.340 -0.027 0.000 0.199 186 Q C 2.069 178.165 176.000 0.159 0.000 0.966 186 Q CA 1.244 57.141 55.803 0.156 0.000 0.845 186 Q CB -0.227 28.540 28.738 0.047 0.000 0.907 186 Q HN 0.517 nan 8.270 nan 0.000 0.439 187 E N 0.249 120.499 120.200 0.084 0.000 2.171 187 E HA -0.247 4.086 4.350 -0.027 0.000 0.197 187 E C 1.534 178.202 176.600 0.114 0.000 0.997 187 E CA 1.088 57.541 56.400 0.088 0.000 0.810 187 E CB -0.094 29.653 29.700 0.078 0.000 0.738 187 E HN 0.423 nan 8.360 nan 0.000 0.467 188 Y N -0.201 120.086 120.300 -0.021 0.000 2.181 188 Y HA -0.179 4.359 4.550 -0.019 0.000 0.288 188 Y C 1.560 177.277 175.900 -0.306 0.000 1.146 188 Y CA 1.759 59.765 58.100 -0.158 0.000 1.164 188 Y CB -0.304 37.986 38.460 -0.283 0.000 0.982 188 Y HN -0.002 nan 8.280 nan 0.000 0.515 189 F N -0.344 119.609 119.950 0.004 0.000 2.693 189 F HA 0.299 4.806 4.527 -0.035 0.000 0.303 189 F C 1.602 177.346 175.800 -0.093 0.000 1.097 189 F CA -0.009 57.931 58.000 -0.100 0.000 1.330 189 F CB -0.597 38.313 39.000 -0.150 0.000 1.067 189 F HN -0.067 nan 8.300 nan 0.000 0.565 190 G N 0.000 108.845 108.800 0.074 0.000 5.446 190 G HA2 0.000 3.944 3.960 -0.027 0.000 0.244 190 G HA3 0.000 3.944 3.960 -0.027 0.000 0.244 190 G CA 0.000 45.122 45.100 0.037 0.000 0.502 190 G HN 0.000 nan 8.290 nan 0.000 0.925