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 2px7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEVSVLIPAA GXXXXXXXXP KAFLQVGGRT LLEWTLAAFR DAAEVLVALP DATA SEQUENCE PGAEPPKGLG AVFLEGGATR QASVARLLEA ASLPLVLVHD VARPFVSRGL DATA SEQUENCE VARVLEAAQR SGAAVPVLPV PDTLMAPEGE AYGRVVPREA FRLVQTPQGF DATA SEQUENCE FTALLREAHA YARRKGLEAS DDAQLVQALG YPVALVEGEA TAFKITHPQD DATA SEQUENCE LVLAEALARV 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 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 E N 1.386 121.604 120.200 0.031 0.000 4.167 2 E HA -0.021 4.330 4.350 0.001 0.000 0.171 2 E C -1.515 175.104 176.600 0.032 0.000 1.429 2 E CA 0.575 56.990 56.400 0.025 0.000 0.966 2 E CB -0.693 29.020 29.700 0.022 0.000 1.061 2 E HN 0.441 nan 8.360 nan 0.000 0.379 3 V N 1.744 121.677 119.914 0.031 0.000 2.928 3 V HA -0.110 4.010 4.120 0.001 0.000 0.422 3 V C 0.027 176.120 176.094 -0.002 0.000 0.682 3 V CA 0.367 62.681 62.300 0.023 0.000 1.950 3 V CB -1.053 30.790 31.823 0.033 0.000 2.449 3 V HN 0.541 nan 8.190 nan 0.000 0.484 4 S N 3.379 119.071 115.700 -0.012 0.000 2.489 4 S HA 0.656 5.126 4.470 0.001 0.000 0.277 4 S C 0.138 174.687 174.600 -0.084 0.000 1.230 4 S CA -0.628 57.546 58.200 -0.043 0.000 1.053 4 S CB 1.849 65.028 63.200 -0.036 0.000 0.955 4 S HN 0.721 nan 8.310 nan 0.000 0.488 5 V N 5.483 125.313 119.914 -0.141 0.000 2.370 5 V HA 0.400 4.520 4.120 0.001 0.000 0.283 5 V C -0.288 175.672 176.094 -0.224 0.000 1.023 5 V CA -0.615 61.527 62.300 -0.265 0.000 0.857 5 V CB 0.878 32.438 31.823 -0.437 0.000 0.985 5 V HN 0.701 nan 8.190 nan 0.000 0.443 6 L N 5.907 127.012 121.223 -0.197 0.000 2.313 6 L HA 0.617 4.957 4.340 0.001 0.000 0.283 6 L C -0.783 176.006 176.870 -0.134 0.000 1.013 6 L CA -0.603 54.149 54.840 -0.147 0.000 0.816 6 L CB 1.688 43.683 42.059 -0.106 0.000 1.236 6 L HN 0.379 nan 8.230 nan 0.000 0.419 7 I N 5.130 125.628 120.570 -0.119 0.000 2.460 7 I HA 0.245 4.415 4.170 0.001 0.000 0.277 7 I C -2.034 174.043 176.117 -0.066 0.000 1.057 7 I CA -2.153 59.101 61.300 -0.077 0.000 1.179 7 I CB 1.140 39.108 38.000 -0.053 0.000 1.329 7 I HN 0.360 nan 8.210 nan 0.000 0.478 8 P HA 0.122 nan 4.420 nan 0.000 0.226 8 P C 0.575 177.843 177.300 -0.053 0.000 1.783 8 P CA -0.086 62.982 63.100 -0.053 0.000 0.980 8 P CB 0.047 31.720 31.700 -0.045 0.000 1.967 9 A N 0.726 123.514 122.820 -0.054 0.000 2.728 9 A HA 0.451 4.771 4.320 0.001 0.000 0.258 9 A C 1.448 178.983 177.584 -0.082 0.000 1.454 9 A CA 0.412 52.406 52.037 -0.072 0.000 1.146 9 A CB -0.565 18.390 19.000 -0.076 0.000 0.985 9 A HN 0.398 nan 8.150 nan 0.000 0.603 10 A N -0.731 122.054 122.820 -0.060 0.000 1.935 10 A HA 0.599 4.919 4.320 0.001 0.000 0.202 10 A C 1.466 179.024 177.584 -0.043 0.000 1.772 10 A CA 0.777 52.783 52.037 -0.052 0.000 1.013 10 A CB -0.747 18.234 19.000 -0.031 0.000 1.077 10 A HN 0.864 nan 8.150 nan 0.000 0.565 21 K N 1.627 121.963 120.400 -0.106 0.000 2.044 21 K HA -0.011 4.309 4.320 0.001 0.000 0.210 21 K C 1.800 178.331 176.600 -0.114 0.000 1.049 21 K CA 2.288 58.524 56.287 -0.084 0.000 0.927 21 K CB -1.086 31.365 32.500 -0.082 0.000 0.713 21 K HN 0.215 nan 8.250 nan 0.000 0.443 22 A N -0.527 122.140 122.820 -0.255 0.000 2.032 22 A HA -0.116 4.204 4.320 0.001 0.000 0.221 22 A C 1.547 179.041 177.584 -0.150 0.000 1.165 22 A CA 1.552 53.420 52.037 -0.280 0.000 0.645 22 A CB -0.701 18.020 19.000 -0.466 0.000 0.807 22 A HN 0.342 nan 8.150 nan 0.000 0.453 23 F N -1.268 118.707 119.950 0.042 0.000 2.727 23 F HA 0.325 4.853 4.527 0.001 0.000 0.302 23 F C 0.534 176.361 175.800 0.045 0.000 1.097 23 F CA -1.546 56.476 58.000 0.037 0.000 1.330 23 F CB -0.745 38.266 39.000 0.017 0.000 1.084 23 F HN 0.095 nan 8.300 nan 0.000 0.578 24 L N 1.771 123.097 121.223 0.173 0.000 2.513 24 L HA 0.059 4.400 4.340 0.001 0.000 0.272 24 L C 0.364 177.330 176.870 0.160 0.000 1.187 24 L CA 0.393 55.313 54.840 0.135 0.000 0.895 24 L CB 0.307 42.416 42.059 0.083 0.000 1.147 24 L HN 0.113 nan 8.230 nan 0.000 0.483 25 Q N 4.120 124.010 119.800 0.150 0.000 2.261 25 Q HA 0.461 4.802 4.340 0.001 0.000 0.252 25 Q C -1.256 174.863 176.000 0.198 0.000 0.915 25 Q CA -0.513 55.392 55.803 0.171 0.000 0.915 25 Q CB 2.093 30.909 28.738 0.129 0.000 1.204 25 Q HN 0.541 nan 8.270 nan 0.000 0.421 26 V N 2.370 122.464 119.914 0.300 0.000 2.498 26 V HA 0.415 4.536 4.120 0.001 0.000 0.283 26 V C 0.494 176.894 176.094 0.510 0.000 1.015 26 V CA 0.115 62.619 62.300 0.340 0.000 0.867 26 V CB 0.807 32.775 31.823 0.240 0.000 1.025 26 V HN 1.103 nan 8.190 nan 0.000 0.441 27 G N 4.532 113.539 108.800 0.345 0.000 2.550 27 G HA2 -0.153 3.807 3.960 0.001 0.000 0.277 27 G HA3 -0.153 3.807 3.960 0.001 0.000 0.277 27 G C 1.064 176.101 174.900 0.228 0.000 1.190 27 G CA 0.463 45.755 45.100 0.321 0.000 0.971 27 G HN 1.419 nan 8.290 nan 0.000 0.559 28 G N 0.025 108.929 108.800 0.174 0.000 2.422 28 G HA2 0.230 4.191 3.960 0.001 0.000 0.218 28 G HA3 0.230 4.191 3.960 0.001 0.000 0.218 28 G C 0.947 175.829 174.900 -0.031 0.000 1.140 28 G CA 1.479 46.604 45.100 0.041 0.000 0.775 28 G HN 0.780 nan 8.290 nan 0.000 0.545 29 R N 0.378 120.816 120.500 -0.103 0.000 2.604 29 R HA 0.480 4.820 4.340 0.001 0.000 0.287 29 R C 0.236 176.534 176.300 -0.004 0.000 0.970 29 R CA -0.345 55.594 56.100 -0.269 0.000 0.946 29 R CB 1.255 30.989 30.300 -0.942 0.000 1.127 29 R HN 0.156 nan 8.270 nan 0.000 0.473 30 T N -0.746 113.832 114.554 0.039 0.000 2.795 30 T HA 0.067 4.417 4.350 0.001 0.000 0.314 30 T C 1.610 176.470 174.700 0.267 0.000 1.069 30 T CA -0.504 61.701 62.100 0.175 0.000 1.071 30 T CB 0.512 69.505 68.868 0.208 0.000 0.988 30 T HN 0.461 nan 8.240 nan 0.000 0.543 31 L N 0.750 122.139 121.223 0.277 0.000 2.013 31 L HA -0.093 4.248 4.340 0.001 0.000 0.212 31 L C 2.664 179.662 176.870 0.214 0.000 1.073 31 L CA 1.205 56.196 54.840 0.250 0.000 0.753 31 L CB -0.802 41.312 42.059 0.091 0.000 0.890 31 L HN 0.626 nan 8.230 nan 0.000 0.432 32 L N 0.140 121.461 121.223 0.163 0.000 2.013 32 L HA -0.260 4.081 4.340 0.001 0.000 0.212 32 L C 2.372 179.338 176.870 0.160 0.000 1.073 32 L CA 1.893 56.830 54.840 0.160 0.000 0.753 32 L CB -0.494 41.683 42.059 0.196 0.000 0.890 32 L HN 0.226 nan 8.230 nan 0.000 0.432 33 E N -1.660 118.606 120.200 0.111 0.000 2.072 33 E HA -0.245 4.105 4.350 0.001 0.000 0.191 33 E C 1.959 178.540 176.600 -0.031 0.000 0.985 33 E CA 1.628 58.031 56.400 0.004 0.000 0.801 33 E CB -0.369 29.268 29.700 -0.105 0.000 0.750 33 E HN 0.591 nan 8.360 nan 0.000 0.452 34 W N 0.878 122.190 121.300 0.021 0.000 2.317 34 W HA -0.234 4.426 4.660 0.000 0.000 0.318 34 W C 2.641 179.157 176.519 -0.005 0.000 1.227 34 W CA 1.470 58.800 57.345 -0.025 0.000 1.269 34 W CB -0.644 28.738 29.460 -0.130 0.000 1.155 34 W HN 0.027 nan 8.180 nan 0.000 0.484 35 T N 0.933 115.659 114.554 0.287 0.000 2.746 35 T HA -0.183 4.168 4.350 0.001 0.000 0.267 35 T C 1.804 176.674 174.700 0.283 0.000 1.039 35 T CA 1.500 63.780 62.100 0.299 0.000 1.142 35 T CB -0.534 68.532 68.868 0.331 0.000 0.866 35 T HN 0.049 nan 8.240 nan 0.000 0.444 36 L N 0.625 121.963 121.223 0.192 0.000 2.131 36 L HA -0.057 4.283 4.340 0.001 0.000 0.210 36 L C 2.961 179.894 176.870 0.105 0.000 1.092 36 L CA 1.067 55.996 54.840 0.149 0.000 0.759 36 L CB -0.596 41.524 42.059 0.102 0.000 0.903 36 L HN 0.231 nan 8.230 nan 0.000 0.435 37 A N 0.066 122.924 122.820 0.063 0.000 1.930 37 A HA -0.089 4.232 4.320 0.001 0.000 0.217 37 A C 2.543 180.116 177.584 -0.017 0.000 1.175 37 A CA 1.440 53.488 52.037 0.018 0.000 0.627 37 A CB -0.602 18.394 19.000 -0.008 0.000 0.815 37 A HN 0.367 nan 8.150 nan 0.000 0.443 38 A N -1.460 121.322 122.820 -0.063 0.000 1.972 38 A HA 0.074 4.395 4.320 0.001 0.000 0.219 38 A C 1.052 178.296 177.584 -0.566 0.000 1.169 38 A CA 1.098 52.927 52.037 -0.346 0.000 0.635 38 A CB -0.500 18.183 19.000 -0.529 0.000 0.810 38 A HN 0.472 nan 8.150 nan 0.000 0.446 39 F N -1.424 118.505 119.950 -0.034 0.000 2.908 39 F HA 0.373 4.901 4.527 0.002 0.000 0.328 39 F C 1.371 177.157 175.800 -0.024 0.000 1.211 39 F CA -0.548 57.428 58.000 -0.041 0.000 1.291 39 F CB 0.171 39.139 39.000 -0.054 0.000 0.962 39 F HN 0.097 nan 8.300 nan 0.000 0.505 40 R N 0.493 121.038 120.500 0.076 0.000 2.115 40 R HA -0.083 4.258 4.340 0.001 0.000 0.230 40 R C 0.916 177.245 176.300 0.048 0.000 1.111 40 R CA 1.559 57.691 56.100 0.052 0.000 0.976 40 R CB 0.006 30.317 30.300 0.017 0.000 0.870 40 R HN 0.136 nan 8.270 nan 0.000 0.445 41 D N -0.021 120.409 120.400 0.049 0.000 2.340 41 D HA 0.122 4.763 4.640 0.001 0.000 0.217 41 D C -0.433 175.898 176.300 0.052 0.000 1.081 41 D CA 0.212 54.236 54.000 0.040 0.000 0.842 41 D CB 0.683 41.498 40.800 0.025 0.000 0.934 41 D HN 0.269 nan 8.370 nan 0.000 0.511 42 A N 0.534 123.400 122.820 0.077 0.000 2.388 42 A HA 0.505 4.825 4.320 0.001 0.000 0.257 42 A C 1.478 179.080 177.584 0.030 0.000 1.095 42 A CA 0.074 52.149 52.037 0.063 0.000 0.791 42 A CB 0.940 19.986 19.000 0.077 0.000 1.029 42 A HN 0.130 nan 8.150 nan 0.000 0.489 43 A N 1.134 123.964 122.820 0.018 0.000 1.969 43 A HA 0.097 4.418 4.320 0.001 0.000 0.218 43 A C 0.883 178.464 177.584 -0.006 0.000 1.169 43 A CA 1.747 53.788 52.037 0.007 0.000 0.635 43 A CB -0.140 18.863 19.000 0.006 0.000 0.810 43 A HN 0.882 nan 8.150 nan 0.000 0.445 44 E N -0.689 119.500 120.200 -0.018 0.000 2.291 44 E HA 0.506 4.857 4.350 0.001 0.000 0.276 44 E C -2.061 174.499 176.600 -0.066 0.000 0.896 44 E CA -0.531 55.845 56.400 -0.040 0.000 0.774 44 E CB 2.091 31.768 29.700 -0.038 0.000 1.227 44 E HN -0.026 nan 8.360 nan 0.000 0.413 45 V N 5.610 125.470 119.914 -0.090 0.000 2.483 45 V HA 0.441 4.562 4.120 0.001 0.000 0.297 45 V C -0.428 175.551 176.094 -0.192 0.000 1.027 45 V CA -0.660 61.560 62.300 -0.133 0.000 0.855 45 V CB 1.301 33.058 31.823 -0.109 0.000 0.995 45 V HN 0.630 nan 8.190 nan 0.000 0.424 46 L N 5.352 126.457 121.223 -0.197 0.000 2.341 46 L HA 0.758 5.098 4.340 0.001 0.000 0.278 46 L C -0.742 175.986 176.870 -0.237 0.000 1.005 46 L CA -0.734 53.975 54.840 -0.220 0.000 0.818 46 L CB 2.135 44.105 42.059 -0.147 0.000 1.259 46 L HN 0.377 nan 8.230 nan 0.000 0.418 47 V N 2.087 121.808 119.914 -0.322 0.000 2.588 47 V HA 0.698 4.819 4.120 0.001 0.000 0.304 47 V C 0.020 176.074 176.094 -0.065 0.000 1.042 47 V CA -0.654 61.510 62.300 -0.228 0.000 0.877 47 V CB 1.760 33.375 31.823 -0.347 0.000 0.996 47 V HN 0.825 nan 8.190 nan 0.000 0.425 48 A N 5.945 128.755 122.820 -0.017 0.000 2.290 48 A HA 0.912 5.233 4.320 0.001 0.000 0.310 48 A C -0.789 176.819 177.584 0.041 0.000 1.202 48 A CA -0.389 51.660 52.037 0.021 0.000 0.837 48 A CB 0.601 19.591 19.000 -0.017 0.000 1.139 48 A HN 0.801 nan 8.150 nan 0.000 0.509 49 L N 2.520 123.782 121.223 0.066 0.000 2.333 49 L HA 0.481 4.822 4.340 0.001 0.000 0.263 49 L C -2.445 174.427 176.870 0.003 0.000 1.014 49 L CA -2.450 52.401 54.840 0.017 0.000 0.820 49 L CB 2.608 44.699 42.059 0.053 0.000 1.352 49 L HN 0.416 nan 8.230 nan 0.000 0.421 50 P HA 0.115 nan 4.420 nan 0.000 0.269 50 P C -2.527 174.782 177.300 0.015 0.000 1.209 50 P CA -0.924 62.171 63.100 -0.008 0.000 0.776 50 P CB -0.227 31.463 31.700 -0.017 0.000 0.876 51 P HA 0.059 nan 4.420 nan 0.000 0.265 51 P C 1.068 178.382 177.300 0.024 0.000 1.193 51 P CA 1.275 64.387 63.100 0.019 0.000 0.765 51 P CB 0.065 31.772 31.700 0.013 0.000 0.823 52 G N 1.953 110.769 108.800 0.027 0.000 2.258 52 G HA2 -0.212 3.749 3.960 0.001 0.000 0.233 52 G HA3 -0.212 3.749 3.960 0.001 0.000 0.233 52 G C 0.412 175.339 174.900 0.045 0.000 1.006 52 G CA -0.019 45.098 45.100 0.028 0.000 0.620 52 G HN 0.856 nan 8.290 nan 0.000 0.511 53 A N 0.382 123.244 122.820 0.070 0.000 2.454 53 A HA 0.632 4.953 4.320 0.001 0.000 0.260 53 A C 0.183 177.835 177.584 0.113 0.000 1.106 53 A CA 0.582 52.706 52.037 0.144 0.000 0.780 53 A CB 0.453 19.561 19.000 0.180 0.000 1.044 53 A HN 0.470 nan 8.150 nan 0.000 0.498 54 E N 2.905 123.152 120.200 0.078 0.000 2.200 54 E HA 0.482 4.833 4.350 0.001 0.000 0.283 54 E C -2.389 174.164 176.600 -0.078 0.000 1.015 54 E CA -1.650 54.732 56.400 -0.031 0.000 0.819 54 E CB 0.696 30.349 29.700 -0.077 0.000 1.081 54 E HN 0.455 nan 8.360 nan 0.000 0.397 55 P HA 0.191 nan 4.420 nan 0.000 0.271 55 P C -2.495 174.585 177.300 -0.366 0.000 1.218 55 P CA -1.088 61.706 63.100 -0.510 0.000 0.780 55 P CB 0.022 31.084 31.700 -1.064 0.000 0.901 56 P HA 0.115 nan 4.420 nan 0.000 0.274 56 P C 0.686 177.921 177.300 -0.109 0.000 1.231 56 P CA -0.395 62.605 63.100 -0.166 0.000 0.790 56 P CB 0.709 32.371 31.700 -0.062 0.000 0.951 57 K N 1.050 121.410 120.400 -0.067 0.000 2.167 57 K HA 0.045 4.365 4.320 0.001 0.000 0.203 57 K C 0.943 177.551 176.600 0.015 0.000 1.052 57 K CA 1.152 57.418 56.287 -0.035 0.000 0.956 57 K CB -0.304 32.172 32.500 -0.040 0.000 0.735 57 K HN 0.500 nan 8.250 nan 0.000 0.451 58 G N 1.397 110.215 108.800 0.030 0.000 4.864 58 G HA2 0.298 4.259 3.960 0.001 0.000 0.280 58 G HA3 0.298 4.259 3.960 0.001 0.000 0.280 58 G C 0.427 175.368 174.900 0.068 0.000 1.239 58 G CA -0.481 44.646 45.100 0.045 0.000 0.951 58 G HN 0.102 nan 8.290 nan 0.000 0.583 59 L N -0.105 121.191 121.223 0.122 0.000 2.554 59 L HA 0.259 4.600 4.340 0.001 0.000 0.225 59 L C 2.064 179.000 176.870 0.110 0.000 1.104 59 L CA 0.555 55.475 54.840 0.134 0.000 0.866 59 L CB 0.368 42.556 42.059 0.214 0.000 1.047 59 L HN 0.404 nan 8.230 nan 0.000 0.468 60 G N 0.716 109.582 108.800 0.110 0.000 2.168 60 G HA2 -0.312 3.648 3.960 0.001 0.000 0.263 60 G HA3 -0.312 3.648 3.960 0.001 0.000 0.263 60 G C 0.445 175.350 174.900 0.008 0.000 0.977 60 G CA 0.279 45.413 45.100 0.057 0.000 0.659 60 G HN 0.514 nan 8.290 nan 0.000 0.533 61 A N -0.879 121.925 122.820 -0.026 0.000 2.287 61 A HA 0.784 5.104 4.320 0.001 0.000 0.273 61 A C 0.357 177.759 177.584 -0.303 0.000 1.091 61 A CA 0.188 52.070 52.037 -0.260 0.000 0.817 61 A CB 1.286 19.963 19.000 -0.539 0.000 1.069 61 A HN 1.095 nan 8.150 nan 0.000 0.492 62 V N 0.803 120.493 119.914 -0.374 0.000 2.435 62 V HA 0.460 4.580 4.120 0.001 0.000 0.290 62 V C -0.989 174.871 176.094 -0.391 0.000 1.030 62 V CA -0.059 62.105 62.300 -0.226 0.000 0.881 62 V CB 0.851 32.614 31.823 -0.100 0.000 0.983 62 V HN 0.647 nan 8.190 nan 0.000 0.445 63 F N 5.130 125.084 119.950 0.007 0.000 2.469 63 F HA 0.749 5.276 4.527 0.001 0.000 0.332 63 F C -0.010 175.791 175.800 0.001 0.000 1.103 63 F CA -0.549 57.456 58.000 0.007 0.000 0.979 63 F CB 1.549 40.564 39.000 0.025 0.000 1.137 63 F HN 0.165 nan 8.300 nan 0.000 0.463 64 L N 1.564 122.880 121.223 0.154 0.000 2.393 64 L HA 0.430 4.770 4.340 0.001 0.000 0.260 64 L C -0.512 176.405 176.870 0.078 0.000 1.002 64 L CA -1.114 53.776 54.840 0.084 0.000 0.818 64 L CB 2.330 44.403 42.059 0.023 0.000 1.369 64 L HN 0.529 nan 8.230 nan 0.000 0.412 65 E N 0.522 120.753 120.200 0.051 0.000 2.413 65 E HA 0.244 4.594 4.350 0.001 0.000 0.263 65 E C 0.067 176.678 176.600 0.017 0.000 1.015 65 E CA -0.011 56.410 56.400 0.035 0.000 0.916 65 E CB 0.923 30.637 29.700 0.024 0.000 0.947 65 E HN 0.718 nan 8.360 nan 0.000 0.440 66 G N 1.277 110.083 108.800 0.011 0.000 2.557 66 G HA2 0.478 4.438 3.960 0.001 0.000 0.292 66 G HA3 0.478 4.438 3.960 0.001 0.000 0.292 66 G C 0.053 174.949 174.900 -0.007 0.000 1.237 66 G CA -0.139 44.958 45.100 -0.005 0.000 0.978 66 G HN 0.514 nan 8.290 nan 0.000 0.498 67 G N -1.931 106.862 108.800 -0.011 0.000 2.671 67 G HA2 0.515 4.475 3.960 0.001 0.000 0.275 67 G HA3 0.515 4.475 3.960 0.001 0.000 0.275 67 G C 1.107 176.002 174.900 -0.008 0.000 1.368 67 G CA 0.499 45.594 45.100 -0.008 0.000 1.044 67 G HN 1.000 nan 8.290 nan 0.000 0.543 68 A N -1.324 121.493 122.820 -0.006 0.000 2.066 68 A HA 0.346 4.667 4.320 0.001 0.000 0.218 68 A C 1.440 179.019 177.584 -0.008 0.000 1.157 68 A CA 1.943 53.976 52.037 -0.007 0.000 0.670 68 A CB -0.628 18.368 19.000 -0.006 0.000 0.804 68 A HN 1.257 nan 8.150 nan 0.000 0.453 69 T N -5.428 109.122 114.554 -0.007 0.000 2.896 69 T HA 0.473 4.823 4.350 0.001 0.000 0.297 69 T C 0.591 175.288 174.700 -0.005 0.000 1.108 69 T CA -0.419 61.677 62.100 -0.006 0.000 1.004 69 T CB 1.686 70.553 68.868 -0.002 0.000 1.159 69 T HN 0.181 nan 8.240 nan 0.000 0.499 70 R N 0.402 120.897 120.500 -0.007 0.000 2.113 70 R HA -0.221 4.120 4.340 0.001 0.000 0.244 70 R C 2.227 178.536 176.300 0.016 0.000 1.142 70 R CA 2.335 58.431 56.100 -0.006 0.000 0.953 70 R CB -0.442 29.852 30.300 -0.011 0.000 0.860 70 R HN 0.893 nan 8.270 nan 0.000 0.438 71 Q N -0.378 119.445 119.800 0.038 0.000 2.096 71 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 71 Q C 1.892 177.952 176.000 0.101 0.000 0.982 71 Q CA 1.885 57.750 55.803 0.104 0.000 0.850 71 Q CB -0.159 28.621 28.738 0.071 0.000 0.901 71 Q HN 0.489 nan 8.270 nan 0.000 0.422 72 A N -0.177 122.670 122.820 0.044 0.000 1.972 72 A HA -0.132 4.189 4.320 0.001 0.000 0.219 72 A C 2.205 179.782 177.584 -0.013 0.000 1.169 72 A CA 1.615 53.665 52.037 0.021 0.000 0.635 72 A CB -0.454 18.551 19.000 0.009 0.000 0.810 72 A HN 0.410 nan 8.150 nan 0.000 0.446 73 S N -0.489 115.200 115.700 -0.018 0.000 2.368 73 S HA -0.104 4.366 4.470 0.001 0.000 0.224 73 S C 1.914 176.469 174.600 -0.074 0.000 1.029 73 S CA 1.325 59.502 58.200 -0.038 0.000 0.988 73 S CB -0.377 62.804 63.200 -0.032 0.000 0.838 73 S HN 0.365 nan 8.310 nan 0.000 0.462 74 V N 2.238 122.100 119.914 -0.087 0.000 2.287 74 V HA -0.229 3.891 4.120 0.001 0.000 0.248 74 V C 2.671 178.563 176.094 -0.338 0.000 1.053 74 V CA 1.767 63.955 62.300 -0.185 0.000 1.027 74 V CB -1.293 30.435 31.823 -0.158 0.000 0.646 74 V HN 0.535 nan 8.190 nan 0.000 0.447 75 A N -0.105 122.508 122.820 -0.345 0.000 1.908 75 A HA -0.270 4.050 4.320 0.001 0.000 0.218 75 A C 2.384 179.871 177.584 -0.162 0.000 1.181 75 A CA 2.138 53.995 52.037 -0.300 0.000 0.627 75 A CB -0.541 18.420 19.000 -0.065 0.000 0.818 75 A HN 0.517 nan 8.150 nan 0.000 0.445 76 R N -0.666 119.771 120.500 -0.105 0.000 2.081 76 R HA -0.054 4.287 4.340 0.001 0.000 0.235 76 R C 2.087 178.339 176.300 -0.079 0.000 1.131 76 R CA 1.551 57.609 56.100 -0.070 0.000 0.960 76 R CB -0.509 29.764 30.300 -0.044 0.000 0.856 76 R HN 0.543 nan 8.270 nan 0.000 0.436 77 L N 0.490 121.653 121.223 -0.099 0.000 2.083 77 L HA -0.184 4.157 4.340 0.001 0.000 0.209 77 L C 2.324 179.131 176.870 -0.104 0.000 1.083 77 L CA 1.067 55.848 54.840 -0.099 0.000 0.752 77 L CB -0.438 41.556 42.059 -0.107 0.000 0.899 77 L HN 0.215 nan 8.230 nan 0.000 0.433 78 L N -0.405 120.734 121.223 -0.140 0.000 2.187 78 L HA -0.202 4.138 4.340 0.001 0.000 0.213 78 L C 2.732 179.553 176.870 -0.081 0.000 1.100 78 L CA 0.834 55.599 54.840 -0.125 0.000 0.765 78 L CB -0.490 41.459 42.059 -0.183 0.000 0.904 78 L HN 0.311 nan 8.230 nan 0.000 0.437 79 E N 0.147 120.304 120.200 -0.071 0.000 2.097 79 E HA -0.262 4.088 4.350 0.001 0.000 0.196 79 E C 2.134 178.710 176.600 -0.039 0.000 1.000 79 E CA 1.727 58.100 56.400 -0.046 0.000 0.804 79 E CB -0.156 29.521 29.700 -0.037 0.000 0.740 79 E HN 0.547 nan 8.360 nan 0.000 0.454 80 A N 0.738 123.531 122.820 -0.045 0.000 2.147 80 A HA 0.337 4.658 4.320 0.001 0.000 0.211 80 A C 1.310 178.869 177.584 -0.041 0.000 1.160 80 A CA 0.504 52.518 52.037 -0.039 0.000 0.781 80 A CB 0.079 19.055 19.000 -0.041 0.000 0.842 80 A HN 0.156 nan 8.150 nan 0.000 0.475 81 A N 0.919 123.710 122.820 -0.048 0.000 2.524 81 A HA 0.413 4.734 4.320 0.001 0.000 0.250 81 A C 1.177 178.745 177.584 -0.028 0.000 1.078 81 A CA 0.551 52.563 52.037 -0.042 0.000 0.761 81 A CB -0.021 18.952 19.000 -0.045 0.000 1.012 81 A HN 0.980 nan 8.150 nan 0.000 0.500 82 S N 2.043 117.729 115.700 -0.023 0.000 2.603 82 S HA 0.352 4.823 4.470 0.001 0.000 0.232 82 S C 0.146 174.740 174.600 -0.009 0.000 1.016 82 S CA -0.253 57.938 58.200 -0.016 0.000 0.976 82 S CB -0.364 62.826 63.200 -0.017 0.000 0.921 82 S HN 0.513 nan 8.310 nan 0.000 0.516 83 L N 1.924 123.144 121.223 -0.005 0.000 2.352 83 L HA 0.504 4.845 4.340 0.001 0.000 0.269 83 L C -1.664 175.217 176.870 0.019 0.000 1.034 83 L CA -2.525 52.318 54.840 0.005 0.000 0.806 83 L CB 1.517 43.580 42.059 0.007 0.000 1.244 83 L HN -0.108 nan 8.230 nan 0.000 0.447 84 P HA 0.052 nan 4.420 nan 0.000 0.236 84 P C -0.112 177.254 177.300 0.110 0.000 1.177 84 P CA 0.811 63.932 63.100 0.036 0.000 0.773 84 P CB 0.496 32.194 31.700 -0.003 0.000 0.878 85 L N -0.712 120.578 121.223 0.113 0.000 2.342 85 L HA 0.593 4.933 4.340 0.001 0.000 0.271 85 L C -0.449 176.475 176.870 0.090 0.000 1.008 85 L CA -0.998 53.930 54.840 0.148 0.000 0.818 85 L CB 2.939 45.079 42.059 0.136 0.000 1.296 85 L HN -0.355 nan 8.230 nan 0.000 0.427 86 V N 4.084 124.058 119.914 0.100 0.000 2.760 86 V HA 0.562 4.682 4.120 0.001 0.000 0.309 86 V C -1.088 175.043 176.094 0.062 0.000 1.077 86 V CA -0.403 61.940 62.300 0.071 0.000 0.910 86 V CB 2.245 34.123 31.823 0.092 0.000 1.008 86 V HN 0.519 nan 8.190 nan 0.000 0.424 87 L N 6.456 127.672 121.223 -0.011 0.000 2.341 87 L HA 0.731 5.072 4.340 0.001 0.000 0.278 87 L C -0.871 175.959 176.870 -0.067 0.000 1.005 87 L CA -0.874 53.940 54.840 -0.043 0.000 0.818 87 L CB 2.066 44.064 42.059 -0.101 0.000 1.259 87 L HN 0.379 nan 8.230 nan 0.000 0.418 88 V N 1.433 121.367 119.914 0.034 0.000 2.448 88 V HA 0.438 4.559 4.120 0.001 0.000 0.295 88 V C -1.022 175.125 176.094 0.087 0.000 1.025 88 V CA -0.638 61.687 62.300 0.041 0.000 0.859 88 V CB 1.556 33.455 31.823 0.125 0.000 0.988 88 V HN 0.672 nan 8.190 nan 0.000 0.431 89 H N 1.998 121.017 119.070 -0.086 0.000 2.679 89 H HA 0.496 5.053 4.556 0.001 0.000 0.360 89 H C -0.997 174.326 175.328 -0.009 0.000 1.105 89 H CA -0.652 55.380 56.048 -0.026 0.000 1.196 89 H CB 1.718 31.463 29.762 -0.027 0.000 1.636 89 H HN 0.619 nan 8.280 nan 0.000 0.531 90 D N 3.961 123.998 120.400 -0.605 0.000 2.343 90 D HA -0.012 4.628 4.640 0.001 0.000 0.255 90 D C 1.256 177.270 176.300 -0.477 0.000 1.187 90 D CA 0.083 53.824 54.000 -0.431 0.000 0.875 90 D CB 1.902 42.501 40.800 -0.336 0.000 1.136 90 D HN 0.387 nan 8.370 nan 0.000 0.469 91 V N 3.266 123.064 119.914 -0.194 0.000 2.688 91 V HA -0.242 3.878 4.120 0.001 0.000 0.256 91 V C 1.892 177.920 176.094 -0.110 0.000 1.084 91 V CA 2.265 64.517 62.300 -0.079 0.000 1.103 91 V CB -0.188 31.612 31.823 -0.039 0.000 0.688 91 V HN 0.683 nan 8.190 nan 0.000 0.480 92 A N -0.282 122.444 122.820 -0.156 0.000 2.238 92 A HA 0.104 4.425 4.320 0.001 0.000 0.208 92 A C 1.352 178.810 177.584 -0.210 0.000 1.177 92 A CA 0.130 52.078 52.037 -0.149 0.000 0.804 92 A CB -0.293 18.641 19.000 -0.110 0.000 0.823 92 A HN 0.580 nan 8.150 nan 0.000 0.482 93 R N 0.428 120.777 120.500 -0.252 0.000 3.050 93 R HA 0.182 4.523 4.340 0.001 0.000 0.275 93 R C -1.988 174.183 176.300 -0.215 0.000 1.373 93 R CA -1.598 54.346 56.100 -0.260 0.000 1.612 93 R CB 0.662 30.863 30.300 -0.166 0.000 1.218 93 R HN 0.271 nan 8.270 nan 0.000 0.621 94 P HA -0.132 nan 4.420 nan 0.000 0.218 94 P C -0.058 176.824 177.300 -0.697 0.000 1.149 94 P CA 1.035 63.721 63.100 -0.691 0.000 0.817 94 P CB 0.184 31.026 31.700 -1.431 0.000 0.785 95 F N 0.568 120.313 119.950 -0.341 0.000 2.467 95 F HA 0.258 4.786 4.527 0.002 0.000 0.349 95 F C 0.433 176.128 175.800 -0.176 0.000 1.182 95 F CA -0.986 56.839 58.000 -0.291 0.000 1.279 95 F CB -0.033 38.743 39.000 -0.375 0.000 1.626 95 F HN -0.356 nan 8.300 nan 0.000 0.596 96 V N 2.079 121.972 119.914 -0.035 0.000 2.384 96 V HA 0.367 4.488 4.120 0.001 0.000 0.287 96 V C 0.280 176.303 176.094 -0.118 0.000 1.020 96 V CA -0.808 61.438 62.300 -0.091 0.000 0.850 96 V CB 1.516 33.208 31.823 -0.218 0.000 0.987 96 V HN 0.673 nan 8.190 nan 0.000 0.436 97 S N 5.558 121.215 115.700 -0.072 0.000 2.624 97 S HA 0.349 4.819 4.470 0.001 0.000 0.263 97 S C 1.058 175.592 174.600 -0.110 0.000 1.287 97 S CA -0.475 57.687 58.200 -0.063 0.000 0.990 97 S CB 0.981 64.164 63.200 -0.027 0.000 0.950 97 S HN 0.633 nan 8.310 nan 0.000 0.561 98 R N 0.432 120.880 120.500 -0.086 0.000 2.092 98 R HA 0.010 4.351 4.340 0.001 0.000 0.231 98 R C 2.547 178.809 176.300 -0.064 0.000 1.119 98 R CA 1.197 57.242 56.100 -0.090 0.000 0.970 98 R CB -1.120 29.144 30.300 -0.060 0.000 0.864 98 R HN 0.861 nan 8.270 nan 0.000 0.440 99 G N 1.504 110.279 108.800 -0.043 0.000 2.442 99 G HA2 -0.259 3.701 3.960 0.001 0.000 0.219 99 G HA3 -0.259 3.701 3.960 0.001 0.000 0.219 99 G C 1.323 176.206 174.900 -0.029 0.000 1.141 99 G CA 0.430 45.513 45.100 -0.028 0.000 0.763 99 G HN 0.165 nan 8.290 nan 0.000 0.554 100 L N 0.969 122.170 121.223 -0.037 0.000 2.027 100 L HA 0.007 4.348 4.340 0.001 0.000 0.206 100 L C 2.936 179.788 176.870 -0.030 0.000 1.074 100 L CA 1.490 56.313 54.840 -0.028 0.000 0.745 100 L CB -0.761 41.283 42.059 -0.025 0.000 0.898 100 L HN 0.084 nan 8.230 nan 0.000 0.433 101 V N 0.440 120.316 119.914 -0.063 0.000 2.324 101 V HA -0.329 3.792 4.120 0.001 0.000 0.250 101 V C 2.823 178.916 176.094 -0.001 0.000 1.060 101 V CA 1.821 64.102 62.300 -0.032 0.000 1.042 101 V CB -1.596 30.155 31.823 -0.121 0.000 0.650 101 V HN 0.628 nan 8.190 nan 0.000 0.450 102 A N -0.483 122.327 122.820 -0.018 0.000 1.929 102 A HA -0.184 4.136 4.320 0.001 0.000 0.216 102 A C 2.400 179.979 177.584 -0.009 0.000 1.176 102 A CA 1.668 53.700 52.037 -0.008 0.000 0.628 102 A CB -0.508 18.485 19.000 -0.011 0.000 0.816 102 A HN 0.469 nan 8.150 nan 0.000 0.444 103 R N -0.418 120.074 120.500 -0.013 0.000 2.073 103 R HA -0.111 4.229 4.340 0.001 0.000 0.234 103 R C 1.964 178.248 176.300 -0.025 0.000 1.134 103 R CA 1.880 57.970 56.100 -0.016 0.000 0.952 103 R CB -0.354 29.938 30.300 -0.013 0.000 0.850 103 R HN 0.331 nan 8.270 nan 0.000 0.433 104 V N 1.017 120.916 119.914 -0.025 0.000 2.307 104 V HA -0.223 3.898 4.120 0.001 0.000 0.245 104 V C 2.221 178.275 176.094 -0.066 0.000 1.045 104 V CA 1.483 63.753 62.300 -0.050 0.000 1.024 104 V CB -0.519 31.283 31.823 -0.036 0.000 0.651 104 V HN 0.327 nan 8.190 nan 0.000 0.449 105 L N 0.598 121.803 121.223 -0.030 0.000 2.012 105 L HA -0.209 4.132 4.340 0.001 0.000 0.210 105 L C 2.506 179.362 176.870 -0.024 0.000 1.073 105 L CA 2.499 57.326 54.840 -0.021 0.000 0.748 105 L CB -0.769 41.300 42.059 0.017 0.000 0.891 105 L HN 0.526 nan 8.230 nan 0.000 0.431 106 E N -0.576 119.614 120.200 -0.017 0.000 2.058 106 E HA -0.258 4.093 4.350 0.001 0.000 0.194 106 E C 2.011 178.596 176.600 -0.025 0.000 0.997 106 E CA 1.331 57.725 56.400 -0.009 0.000 0.801 106 E CB -0.220 29.476 29.700 -0.006 0.000 0.746 106 E HN 0.596 nan 8.360 nan 0.000 0.450 107 A N 1.107 123.898 122.820 -0.047 0.000 1.930 107 A HA 0.013 4.334 4.320 0.001 0.000 0.217 107 A C 2.383 179.897 177.584 -0.117 0.000 1.175 107 A CA 1.551 53.548 52.037 -0.066 0.000 0.627 107 A CB -0.640 18.319 19.000 -0.068 0.000 0.815 107 A HN 0.433 nan 8.150 nan 0.000 0.443 108 A N -0.349 122.375 122.820 -0.160 0.000 1.877 108 A HA -0.239 4.082 4.320 0.001 0.000 0.216 108 A C 2.106 179.515 177.584 -0.291 0.000 1.186 108 A CA 1.730 53.604 52.037 -0.271 0.000 0.620 108 A CB -0.632 18.217 19.000 -0.253 0.000 0.822 108 A HN 0.637 nan 8.150 nan 0.000 0.443 109 Q N -0.837 118.916 119.800 -0.078 0.000 2.170 109 Q HA -0.139 4.201 4.340 0.001 0.000 0.203 109 Q C 2.331 178.406 176.000 0.126 0.000 0.976 109 Q CA 1.447 57.310 55.803 0.101 0.000 0.858 109 Q CB -0.150 28.653 28.738 0.108 0.000 0.907 109 Q HN 0.605 nan 8.270 nan 0.000 0.433 110 R N -0.221 120.297 120.500 0.030 0.000 2.093 110 R HA -0.036 4.305 4.340 0.001 0.000 0.224 110 R C 2.205 178.538 176.300 0.055 0.000 1.101 110 R CA 1.641 57.773 56.100 0.052 0.000 0.979 110 R CB 0.100 30.410 30.300 0.016 0.000 0.877 110 R HN 0.246 nan 8.270 nan 0.000 0.441 111 S N -2.636 113.039 115.700 -0.041 0.000 2.589 111 S HA 0.236 4.706 4.470 0.001 0.000 0.235 111 S C 1.268 175.826 174.600 -0.071 0.000 1.051 111 S CA 0.328 58.519 58.200 -0.015 0.000 0.978 111 S CB 1.556 64.743 63.200 -0.021 0.000 0.929 111 S HN 0.419 nan 8.310 nan 0.000 0.523 112 G N 0.888 109.337 108.800 -0.585 0.000 2.213 112 G HA2 0.151 4.112 3.960 0.001 0.000 0.236 112 G HA3 0.151 4.112 3.960 0.001 0.000 0.236 112 G C 0.148 174.752 174.900 -0.493 0.000 0.991 112 G CA -0.321 44.064 45.100 -1.192 0.000 0.629 112 G HN 1.742 nan 8.290 nan 0.000 0.517 113 A N -0.909 121.798 122.820 -0.188 0.000 2.500 113 A HA 0.996 5.317 4.320 0.001 0.000 0.291 113 A C -0.389 177.082 177.584 -0.190 0.000 1.048 113 A CA 0.579 52.549 52.037 -0.112 0.000 0.791 113 A CB 0.900 20.085 19.000 0.308 0.000 1.309 113 A HN 2.229 nan 8.150 nan 0.000 0.397 114 A N 1.333 123.908 122.820 -0.408 0.000 2.517 114 A HA 0.864 5.185 4.320 0.001 0.000 0.297 114 A C -0.594 176.820 177.584 -0.283 0.000 1.050 114 A CA -0.035 51.849 52.037 -0.255 0.000 0.694 114 A CB 1.315 20.194 19.000 -0.201 0.000 1.277 114 A HN 2.331 nan 8.150 nan 0.000 0.400 115 V N -0.494 119.342 119.914 -0.131 0.000 2.914 115 V HA 0.956 5.076 4.120 0.001 0.000 0.314 115 V C -3.051 173.028 176.094 -0.025 0.000 1.084 115 V CA -2.550 59.708 62.300 -0.070 0.000 0.963 115 V CB 2.193 34.014 31.823 -0.004 0.000 1.025 115 V HN 0.702 nan 8.190 nan 0.000 0.432 116 P HA 0.513 nan 4.420 nan 0.000 0.284 116 P C -0.719 176.600 177.300 0.032 0.000 1.253 116 P CA -0.250 62.861 63.100 0.017 0.000 0.800 116 P CB 1.659 33.377 31.700 0.031 0.000 0.961 117 V N 1.306 121.239 119.914 0.031 0.000 2.876 117 V HA 0.637 4.757 4.120 0.001 0.000 0.312 117 V C -0.891 175.228 176.094 0.042 0.000 1.085 117 V CA -0.999 61.325 62.300 0.040 0.000 0.945 117 V CB 2.095 33.940 31.823 0.037 0.000 1.017 117 V HN 0.323 nan 8.190 nan 0.000 0.428 118 L N 2.965 124.219 121.223 0.052 0.000 2.333 118 L HA 0.660 5.001 4.340 0.001 0.000 0.269 118 L C -2.471 174.431 176.870 0.054 0.000 1.010 118 L CA -2.071 52.799 54.840 0.051 0.000 0.818 118 L CB 2.917 45.011 42.059 0.059 0.000 1.306 118 L HN 0.464 nan 8.230 nan 0.000 0.430 119 P HA 0.003 nan 4.420 nan 0.000 0.269 119 P C -0.591 176.744 177.300 0.058 0.000 1.209 119 P CA -0.262 62.869 63.100 0.052 0.000 0.776 119 P CB 0.490 32.215 31.700 0.040 0.000 0.876 120 V N 6.027 125.984 119.914 0.072 0.000 2.479 120 V HA 0.039 4.160 4.120 0.001 0.000 0.281 120 V C -0.885 175.234 176.094 0.041 0.000 1.031 120 V CA -0.288 62.047 62.300 0.059 0.000 1.038 120 V CB 0.505 32.372 31.823 0.073 0.000 0.981 120 V HN 0.685 nan 8.190 nan 0.000 0.478 121 P HA 0.119 nan 4.420 nan 0.000 0.235 121 P C 0.005 177.313 177.300 0.013 0.000 1.177 121 P CA 0.531 63.643 63.100 0.020 0.000 0.785 121 P CB 0.653 32.361 31.700 0.014 0.000 0.885 122 D N -0.835 119.570 120.400 0.008 0.000 2.423 122 D HA 0.165 4.806 4.640 0.001 0.000 0.235 122 D C -0.198 176.104 176.300 0.004 0.000 1.011 122 D CA -0.344 53.658 54.000 0.004 0.000 0.963 122 D CB 1.038 41.833 40.800 -0.009 0.000 1.349 122 D HN -0.258 nan 8.370 nan 0.000 0.508 123 T N 1.078 115.639 114.554 0.012 0.000 2.849 123 T HA 0.019 4.370 4.350 0.001 0.000 0.289 123 T C 0.202 174.884 174.700 -0.031 0.000 1.010 123 T CA 0.141 62.248 62.100 0.012 0.000 1.161 123 T CB -0.105 68.791 68.868 0.047 0.000 0.989 123 T HN 0.093 nan 8.240 nan 0.000 0.523 124 L N 5.748 126.944 121.223 -0.046 0.000 2.265 124 L HA 0.615 4.956 4.340 0.001 0.000 0.289 124 L C -0.365 176.420 176.870 -0.143 0.000 1.033 124 L CA -0.111 54.663 54.840 -0.109 0.000 0.814 124 L CB 0.988 42.963 42.059 -0.141 0.000 1.203 124 L HN 0.617 nan 8.230 nan 0.000 0.423 125 M N 4.986 124.472 119.600 -0.190 0.000 2.393 125 M HA 0.641 5.121 4.480 0.001 0.000 0.299 125 M C -1.526 174.639 176.300 -0.226 0.000 1.103 125 M CA -0.542 54.610 55.300 -0.246 0.000 0.910 125 M CB 2.130 34.465 32.600 -0.441 0.000 1.659 125 M HN 0.661 nan 8.290 nan 0.000 0.445 126 A N 6.712 129.419 122.820 -0.189 0.000 2.280 126 A HA 0.732 5.052 4.320 0.001 0.000 0.320 126 A C -2.657 174.846 177.584 -0.135 0.000 1.366 126 A CA -1.399 50.551 52.037 -0.144 0.000 0.938 126 A CB -0.162 18.776 19.000 -0.104 0.000 1.157 126 A HN 0.518 nan 8.150 nan 0.000 0.536 127 P HA 0.109 nan 4.420 nan 0.000 0.266 127 P C -0.316 176.951 177.300 -0.055 0.000 1.195 127 P CA 0.232 63.272 63.100 -0.101 0.000 0.768 127 P CB 0.548 32.197 31.700 -0.084 0.000 0.838 128 E N 2.866 123.048 120.200 -0.028 0.000 2.028 128 E HA 0.457 4.808 4.350 0.001 0.000 0.266 128 E C 0.735 177.334 176.600 -0.002 0.000 0.962 128 E CA -0.277 56.119 56.400 -0.008 0.000 0.784 128 E CB -0.618 29.088 29.700 0.009 0.000 1.114 128 E HN 0.652 nan 8.360 nan 0.000 0.414 129 G N 4.468 113.263 108.800 -0.007 0.000 2.512 129 G HA2 -0.383 3.577 3.960 0.001 0.000 0.254 129 G HA3 -0.383 3.577 3.960 0.001 0.000 0.254 129 G C 0.460 175.355 174.900 -0.008 0.000 1.199 129 G CA 0.191 45.288 45.100 -0.004 0.000 0.941 129 G HN 0.698 nan 8.290 nan 0.000 0.569 130 E N 0.713 120.912 120.200 -0.002 0.000 2.437 130 E HA 0.586 4.937 4.350 0.001 0.000 0.189 130 E C 0.862 177.467 176.600 0.008 0.000 1.054 130 E CA 0.508 56.906 56.400 -0.003 0.000 0.874 130 E CB 0.352 30.051 29.700 -0.002 0.000 1.011 130 E HN 1.180 nan 8.360 nan 0.000 0.474 131 A N 0.378 123.209 122.820 0.018 0.000 2.299 131 A HA 0.339 4.659 4.320 0.001 0.000 0.332 131 A C 0.084 177.713 177.584 0.075 0.000 1.131 131 A CA -0.745 51.323 52.037 0.052 0.000 0.844 131 A CB 0.476 19.507 19.000 0.052 0.000 1.251 131 A HN 0.254 nan 8.150 nan 0.000 0.486 132 Y N 1.666 121.957 120.300 -0.015 0.000 1.938 132 Y HA -0.010 4.540 4.550 0.001 0.000 0.253 132 Y C 1.680 177.570 175.900 -0.016 0.000 1.163 132 Y CA 2.996 61.087 58.100 -0.016 0.000 1.086 132 Y CB -0.520 37.932 38.460 -0.014 0.000 0.928 132 Y HN 1.625 nan 8.280 nan 0.000 0.493 133 G N -0.554 108.361 108.800 0.192 0.000 2.527 133 G HA2 -0.330 3.630 3.960 0.001 0.000 0.227 133 G HA3 -0.330 3.630 3.960 0.001 0.000 0.227 133 G C -0.598 174.335 174.900 0.055 0.000 1.291 133 G CA -0.002 45.133 45.100 0.058 0.000 0.904 133 G HN 0.655 nan 8.290 nan 0.000 0.577 134 R N -0.272 120.216 120.500 -0.020 0.000 2.221 134 R HA 0.546 4.887 4.340 0.001 0.000 0.327 134 R C -0.078 176.198 176.300 -0.040 0.000 1.033 134 R CA -0.534 55.565 56.100 -0.003 0.000 0.887 134 R CB 0.829 31.126 30.300 -0.005 0.000 1.057 134 R HN 0.499 nan 8.270 nan 0.000 0.455 135 V N 6.332 126.255 119.914 0.016 0.000 2.498 135 V HA 0.208 4.329 4.120 0.001 0.000 0.279 135 V C 0.237 176.341 176.094 0.017 0.000 1.048 135 V CA -0.472 61.832 62.300 0.007 0.000 0.967 135 V CB 1.291 33.163 31.823 0.081 0.000 0.988 135 V HN 0.624 nan 8.190 nan 0.000 0.473 136 V N 3.776 123.689 119.914 -0.003 0.000 2.769 136 V HA 0.694 4.814 4.120 0.001 0.000 0.312 136 V C -2.408 173.747 176.094 0.102 0.000 1.058 136 V CA -2.603 59.729 62.300 0.054 0.000 0.952 136 V CB 1.562 33.401 31.823 0.026 0.000 1.019 136 V HN 0.729 nan 8.190 nan 0.000 0.445 137 P HA 0.179 nan 4.420 nan 0.000 0.264 137 P C 0.591 178.039 177.300 0.246 0.000 1.236 137 P CA -0.141 63.053 63.100 0.157 0.000 0.811 137 P CB 0.441 32.210 31.700 0.116 0.000 0.840 138 R N 2.695 123.297 120.500 0.171 0.000 2.152 138 R HA -0.142 4.199 4.340 0.001 0.000 0.232 138 R C 0.746 177.157 176.300 0.185 0.000 1.117 138 R CA 1.276 57.489 56.100 0.189 0.000 0.981 138 R CB -0.555 29.799 30.300 0.090 0.000 0.870 138 R HN 0.231 nan 8.270 nan 0.000 0.451 139 E N 1.317 121.587 120.200 0.117 0.000 2.338 139 E HA -0.030 4.321 4.350 0.001 0.000 0.197 139 E C 1.741 178.360 176.600 0.030 0.000 1.007 139 E CA 1.200 57.639 56.400 0.065 0.000 0.849 139 E CB 0.040 29.763 29.700 0.039 0.000 0.774 139 E HN 0.547 nan 8.360 nan 0.000 0.506 140 A N -0.218 122.611 122.820 0.016 0.000 2.169 140 A HA 0.145 4.466 4.320 0.001 0.000 0.212 140 A C 0.178 177.539 177.584 -0.371 0.000 1.153 140 A CA 0.304 52.229 52.037 -0.186 0.000 0.756 140 A CB 0.016 18.847 19.000 -0.281 0.000 0.813 140 A HN 0.097 nan 8.150 nan 0.000 0.471 141 F N -0.674 119.280 119.950 0.007 0.000 2.575 141 F HA 0.693 5.221 4.527 0.001 0.000 0.330 141 F C 0.543 176.349 175.800 0.010 0.000 1.056 141 F CA -0.821 57.184 58.000 0.008 0.000 0.964 141 F CB 1.369 40.373 39.000 0.006 0.000 1.258 141 F HN -0.132 nan 8.300 nan 0.000 0.484 142 R N 1.368 122.004 120.500 0.227 0.000 2.771 142 R HA 0.539 4.879 4.340 0.001 0.000 0.274 142 R C -1.606 174.769 176.300 0.125 0.000 0.987 142 R CA -0.963 55.216 56.100 0.131 0.000 0.908 142 R CB 2.064 32.412 30.300 0.080 0.000 1.213 142 R HN 0.595 nan 8.270 nan 0.000 0.468 143 L N 1.940 123.217 121.223 0.090 0.000 2.265 143 L HA 0.391 4.731 4.340 0.001 0.000 0.288 143 L C 0.067 176.979 176.870 0.070 0.000 1.058 143 L CA -0.914 53.971 54.840 0.075 0.000 0.809 143 L CB 1.299 43.398 42.059 0.066 0.000 1.179 143 L HN 0.124 nan 8.230 nan 0.000 0.429 144 V N 4.271 124.225 119.914 0.068 0.000 2.432 144 V HA 0.243 4.363 4.120 0.001 0.000 0.275 144 V C 0.294 176.424 176.094 0.060 0.000 1.043 144 V CA -0.377 61.961 62.300 0.063 0.000 0.925 144 V CB 1.193 33.056 31.823 0.066 0.000 0.985 144 V HN 0.840 nan 8.190 nan 0.000 0.466 145 Q N 2.155 121.992 119.800 0.062 0.000 3.083 145 Q HA 0.749 5.090 4.340 0.001 0.000 0.197 145 Q C -0.777 175.268 176.000 0.075 0.000 1.107 145 Q CA -0.795 55.047 55.803 0.066 0.000 0.675 145 Q CB 1.379 30.162 28.738 0.075 0.000 3.807 145 Q HN 0.664 nan 8.270 nan 0.000 0.357 146 T N 1.556 116.174 114.554 0.106 0.000 3.542 146 T HA 0.151 4.502 4.350 0.001 0.000 0.433 146 T C -2.930 171.960 174.700 0.317 0.000 1.572 146 T CA -0.794 61.410 62.100 0.173 0.000 1.107 146 T CB 1.244 70.160 68.868 0.080 0.000 1.511 146 T HN 0.339 nan 8.240 nan 0.000 0.456 147 P HA 0.250 nan 4.420 nan 0.000 0.271 147 P C -0.982 176.380 177.300 0.102 0.000 1.218 147 P CA -0.331 62.939 63.100 0.284 0.000 0.780 147 P CB 0.673 32.531 31.700 0.263 0.000 0.901 148 Q N 0.657 120.498 119.800 0.069 0.000 2.293 148 Q HA 0.618 4.958 4.340 0.001 0.000 0.261 148 Q C 0.253 176.079 176.000 -0.289 0.000 0.960 148 Q CA -0.713 55.037 55.803 -0.089 0.000 0.882 148 Q CB 2.015 30.826 28.738 0.123 0.000 1.275 148 Q HN 0.535 nan 8.270 nan 0.000 0.445 149 G N 1.980 110.369 108.800 -0.686 0.000 2.461 149 G HA2 0.742 4.702 3.960 0.001 0.000 0.323 149 G HA3 0.742 4.702 3.960 0.001 0.000 0.323 149 G C -1.247 173.060 174.900 -0.990 0.000 1.229 149 G CA -0.276 44.490 45.100 -0.557 0.000 0.941 149 G HN 0.424 nan 8.290 nan 0.000 0.477 150 F N -0.049 119.855 119.950 -0.078 0.000 2.631 150 F HA 0.460 4.988 4.527 0.001 0.000 0.308 150 F C -0.600 175.160 175.800 -0.067 0.000 1.097 150 F CA -1.166 56.755 58.000 -0.132 0.000 0.952 150 F CB 1.585 40.543 39.000 -0.072 0.000 1.307 150 F HN 0.298 nan 8.300 nan 0.000 0.450 151 F N 1.521 121.545 119.950 0.124 0.000 2.590 151 F HA 0.087 4.615 4.527 0.001 0.000 0.389 151 F C 1.757 177.588 175.800 0.052 0.000 1.049 151 F CA -0.055 57.975 58.000 0.049 0.000 1.199 151 F CB -0.406 38.589 39.000 -0.009 0.000 1.058 151 F HN 0.534 nan 8.300 nan 0.000 0.556 152 T N 2.484 117.171 114.554 0.222 0.000 2.653 152 T HA -0.288 4.062 4.350 0.001 0.000 0.268 152 T C 2.183 176.920 174.700 0.063 0.000 1.035 152 T CA 1.805 63.972 62.100 0.111 0.000 1.154 152 T CB -0.249 68.658 68.868 0.066 0.000 0.862 152 T HN 0.676 nan 8.240 nan 0.000 0.441 153 A N 1.008 123.862 122.820 0.058 0.000 1.940 153 A HA -0.022 4.299 4.320 0.001 0.000 0.219 153 A C 2.253 179.838 177.584 0.002 0.000 1.176 153 A CA 1.372 53.419 52.037 0.017 0.000 0.631 153 A CB -0.731 18.268 19.000 -0.002 0.000 0.814 153 A HN 0.419 nan 8.150 nan 0.000 0.446 154 L N -0.978 120.251 121.223 0.010 0.000 2.027 154 L HA -0.062 4.279 4.340 0.001 0.000 0.206 154 L C 2.215 179.023 176.870 -0.103 0.000 1.074 154 L CA 1.928 56.722 54.840 -0.076 0.000 0.745 154 L CB -0.582 41.379 42.059 -0.164 0.000 0.898 154 L HN 0.316 nan 8.230 nan 0.000 0.433 155 L N -0.268 120.896 121.223 -0.099 0.000 2.046 155 L HA -0.178 4.162 4.340 0.001 0.000 0.208 155 L C 2.747 179.615 176.870 -0.004 0.000 1.077 155 L CA 1.736 56.478 54.840 -0.163 0.000 0.747 155 L CB -0.719 41.221 42.059 -0.197 0.000 0.896 155 L HN 0.318 nan 8.230 nan 0.000 0.432 156 R N -0.641 119.857 120.500 -0.004 0.000 2.080 156 R HA -0.247 4.094 4.340 0.001 0.000 0.236 156 R C 2.273 178.596 176.300 0.038 0.000 1.137 156 R CA 1.801 57.909 56.100 0.015 0.000 0.943 156 R CB -0.246 30.051 30.300 -0.005 0.000 0.846 156 R HN 0.409 nan 8.270 nan 0.000 0.431 157 E N 0.337 120.542 120.200 0.009 0.000 2.085 157 E HA -0.168 4.182 4.350 0.001 0.000 0.194 157 E C 1.637 178.258 176.600 0.035 0.000 0.994 157 E CA 1.830 58.238 56.400 0.014 0.000 0.801 157 E CB -0.254 29.433 29.700 -0.021 0.000 0.743 157 E HN 0.432 nan 8.360 nan 0.000 0.453 158 A N 0.198 123.013 122.820 -0.009 0.000 1.902 158 A HA -0.216 4.105 4.320 0.001 0.000 0.217 158 A C 2.155 179.713 177.584 -0.043 0.000 1.181 158 A CA 1.740 53.758 52.037 -0.032 0.000 0.623 158 A CB -0.891 18.017 19.000 -0.153 0.000 0.818 158 A HN 0.433 nan 8.150 nan 0.000 0.443 159 H N -0.758 118.287 119.070 -0.042 0.000 2.389 159 H HA -0.010 4.546 4.556 0.001 0.000 0.299 159 H C 2.582 177.906 175.328 -0.006 0.000 1.081 159 H CA 1.326 57.353 56.048 -0.035 0.000 1.345 159 H CB -0.175 29.553 29.762 -0.057 0.000 1.393 159 H HN 0.544 nan 8.280 nan 0.000 0.520 160 A N 0.780 123.674 122.820 0.123 0.000 1.877 160 A HA -0.231 4.090 4.320 0.001 0.000 0.216 160 A C 2.243 179.884 177.584 0.094 0.000 1.186 160 A CA 1.480 53.570 52.037 0.088 0.000 0.620 160 A CB -1.000 18.047 19.000 0.078 0.000 0.822 160 A HN 0.463 nan 8.150 nan 0.000 0.443 161 Y N 0.646 120.934 120.300 -0.020 0.000 2.242 161 Y HA -0.030 4.521 4.550 0.001 0.000 0.291 161 Y C 2.608 178.485 175.900 -0.038 0.000 1.137 161 Y CA 0.928 59.012 58.100 -0.027 0.000 1.181 161 Y CB -0.546 37.895 38.460 -0.031 0.000 0.989 161 Y HN 0.308 nan 8.280 nan 0.000 0.527 162 A N 0.493 123.255 122.820 -0.095 0.000 1.877 162 A HA -0.185 4.136 4.320 0.001 0.000 0.216 162 A C 2.327 179.820 177.584 -0.152 0.000 1.186 162 A CA 1.798 53.727 52.037 -0.180 0.000 0.620 162 A CB -0.658 18.247 19.000 -0.160 0.000 0.822 162 A HN 0.496 nan 8.150 nan 0.000 0.443 163 R N -1.034 119.420 120.500 -0.076 0.000 2.091 163 R HA -0.147 4.194 4.340 0.001 0.000 0.238 163 R C 2.539 178.793 176.300 -0.076 0.000 1.136 163 R CA 1.740 57.810 56.100 -0.050 0.000 0.959 163 R CB -0.306 29.992 30.300 -0.005 0.000 0.856 163 R HN 0.581 nan 8.270 nan 0.000 0.437 164 R N 0.778 121.222 120.500 -0.094 0.000 2.081 164 R HA -0.110 4.231 4.340 0.001 0.000 0.235 164 R C 1.359 177.565 176.300 -0.156 0.000 1.131 164 R CA 1.416 57.455 56.100 -0.101 0.000 0.960 164 R CB 0.166 30.422 30.300 -0.073 0.000 0.856 164 R HN -0.006 nan 8.270 nan 0.000 0.436 165 K N -1.034 119.205 120.400 -0.269 0.000 2.379 165 K HA 0.097 4.418 4.320 0.001 0.000 0.194 165 K C 0.861 177.358 176.600 -0.172 0.000 1.031 165 K CA 0.848 56.972 56.287 -0.273 0.000 1.037 165 K CB 0.756 32.970 32.500 -0.477 0.000 0.824 165 K HN 0.476 nan 8.250 nan 0.000 0.516 166 G N 2.312 111.029 108.800 -0.138 0.000 2.160 166 G HA2 -0.254 3.707 3.960 0.001 0.000 0.251 166 G HA3 -0.254 3.707 3.960 0.001 0.000 0.251 166 G C -0.125 174.719 174.900 -0.093 0.000 1.008 166 G CA 0.194 45.237 45.100 -0.094 0.000 0.724 166 G HN 0.270 nan 8.290 nan 0.000 0.514 167 L N 0.797 121.946 121.223 -0.124 0.000 2.418 167 L HA 0.612 4.952 4.340 0.001 0.000 0.274 167 L C 0.234 177.055 176.870 -0.082 0.000 1.135 167 L CA -0.107 54.671 54.840 -0.102 0.000 0.870 167 L CB 0.434 42.420 42.059 -0.123 0.000 1.154 167 L HN 0.286 nan 8.230 nan 0.000 0.462 168 E N 4.711 124.877 120.200 -0.058 0.000 2.176 168 E HA 0.750 5.100 4.350 0.001 0.000 0.267 168 E C -1.076 175.502 176.600 -0.037 0.000 0.893 168 E CA -0.768 55.605 56.400 -0.045 0.000 0.761 168 E CB 1.705 31.387 29.700 -0.031 0.000 1.133 168 E HN 0.797 nan 8.360 nan 0.000 0.409 169 A N 1.189 123.986 122.820 -0.038 0.000 2.527 169 A HA 0.448 4.768 4.320 0.001 0.000 0.293 169 A C 0.473 178.049 177.584 -0.013 0.000 1.117 169 A CA -0.627 51.395 52.037 -0.025 0.000 0.723 169 A CB 1.404 20.384 19.000 -0.033 0.000 1.313 169 A HN 0.603 nan 8.150 nan 0.000 0.411 170 S N -0.455 115.245 115.700 0.001 0.000 2.562 170 S HA 0.202 4.672 4.470 0.001 0.000 0.221 170 S C 0.238 174.849 174.600 0.019 0.000 0.975 170 S CA 0.981 59.186 58.200 0.008 0.000 0.918 170 S CB -0.508 62.699 63.200 0.012 0.000 0.772 170 S HN 0.981 nan 8.310 nan 0.000 0.531 171 D N -0.752 119.661 120.400 0.023 0.000 2.677 171 D HA 0.253 4.893 4.640 0.001 0.000 0.298 171 D C -0.418 175.901 176.300 0.031 0.000 1.250 171 D CA -0.649 53.379 54.000 0.047 0.000 0.888 171 D CB 0.037 40.881 40.800 0.074 0.000 1.397 171 D HN -0.154 nan 8.370 nan 0.000 0.461 172 D N -0.321 120.124 120.400 0.076 0.000 2.162 172 D HA 0.009 4.649 4.640 0.001 0.000 0.203 172 D C 1.886 178.162 176.300 -0.039 0.000 0.967 172 D CA 1.401 55.391 54.000 -0.016 0.000 0.840 172 D CB -0.010 40.812 40.800 0.035 0.000 0.972 172 D HN 0.514 nan 8.370 nan 0.000 0.482 173 A N 1.370 124.314 122.820 0.207 0.000 1.917 173 A HA -0.271 4.050 4.320 0.001 0.000 0.219 173 A C 2.126 179.770 177.584 0.100 0.000 1.182 173 A CA 1.541 53.727 52.037 0.248 0.000 0.633 173 A CB -0.722 18.426 19.000 0.246 0.000 0.819 173 A HN 0.217 nan 8.150 nan 0.000 0.448 174 Q N -0.517 119.314 119.800 0.052 0.000 2.170 174 Q HA -0.101 4.240 4.340 0.001 0.000 0.203 174 Q C 2.036 178.029 176.000 -0.011 0.000 0.976 174 Q CA 1.396 57.214 55.803 0.024 0.000 0.858 174 Q CB -0.338 28.408 28.738 0.014 0.000 0.907 174 Q HN 0.729 nan 8.270 nan 0.000 0.433 175 L N -0.530 120.645 121.223 -0.079 0.000 2.056 175 L HA -0.148 4.192 4.340 0.001 0.000 0.207 175 L C 2.311 179.136 176.870 -0.075 0.000 1.078 175 L CA 0.703 55.468 54.840 -0.125 0.000 0.749 175 L CB -0.552 41.317 42.059 -0.316 0.000 0.901 175 L HN 0.091 nan 8.230 nan 0.000 0.433 176 V N -0.026 119.827 119.914 -0.102 0.000 2.295 176 V HA -0.328 3.792 4.120 0.001 0.000 0.246 176 V C 2.560 178.697 176.094 0.071 0.000 1.049 176 V CA 1.984 64.260 62.300 -0.040 0.000 1.024 176 V CB -0.550 31.251 31.823 -0.036 0.000 0.648 176 V HN 0.544 nan 8.190 nan 0.000 0.447 177 Q N 0.217 120.068 119.800 0.084 0.000 2.112 177 Q HA -0.260 4.080 4.340 0.001 0.000 0.206 177 Q C 2.132 178.175 176.000 0.071 0.000 0.987 177 Q CA 2.237 58.092 55.803 0.087 0.000 0.858 177 Q CB -0.333 28.448 28.738 0.072 0.000 0.905 177 Q HN 0.633 nan 8.270 nan 0.000 0.420 178 A N 0.384 123.247 122.820 0.071 0.000 2.125 178 A HA -0.088 4.233 4.320 0.001 0.000 0.219 178 A C 1.873 179.518 177.584 0.103 0.000 1.156 178 A CA 0.834 52.938 52.037 0.111 0.000 0.671 178 A CB -0.406 18.682 19.000 0.146 0.000 0.794 178 A HN 0.475 nan 8.150 nan 0.000 0.459 179 L N -1.720 119.522 121.223 0.031 0.000 2.492 179 L HA 0.132 4.472 4.340 0.001 0.000 0.223 179 L C 1.786 178.642 176.870 -0.024 0.000 1.132 179 L CA 0.659 55.448 54.840 -0.086 0.000 0.850 179 L CB -0.205 41.814 42.059 -0.066 0.000 0.966 179 L HN 0.575 nan 8.230 nan 0.000 0.454 180 G N -0.978 107.844 108.800 0.037 0.000 2.157 180 G HA2 -0.345 3.616 3.960 0.001 0.000 0.239 180 G HA3 -0.345 3.616 3.960 0.001 0.000 0.239 180 G C -0.011 174.926 174.900 0.062 0.000 0.982 180 G CA -0.336 44.784 45.100 0.034 0.000 0.650 180 G HN 0.281 nan 8.290 nan 0.000 0.527 181 Y N 2.984 123.282 120.300 -0.003 0.000 2.316 181 Y HA 0.534 5.084 4.550 0.001 0.000 0.331 181 Y C -1.556 174.361 175.900 0.027 0.000 1.083 181 Y CA -1.850 56.260 58.100 0.017 0.000 1.206 181 Y CB 1.290 39.768 38.460 0.030 0.000 1.195 181 Y HN 0.102 nan 8.280 nan 0.000 0.497 182 P HA 0.056 nan 4.420 nan 0.000 0.271 182 P C -1.277 176.064 177.300 0.068 0.000 1.216 182 P CA 0.068 63.088 63.100 -0.134 0.000 0.771 182 P CB 1.317 32.868 31.700 -0.248 0.000 0.864 183 V N 2.845 122.811 119.914 0.086 0.000 2.378 183 V HA 0.479 4.599 4.120 0.001 0.000 0.288 183 V C 0.700 176.815 176.094 0.034 0.000 1.016 183 V CA -0.838 61.528 62.300 0.110 0.000 0.840 183 V CB 1.071 32.986 31.823 0.153 0.000 0.994 183 V HN 0.771 nan 8.190 nan 0.000 0.431 184 A N 6.109 128.931 122.820 0.004 0.000 2.332 184 A HA 0.816 5.137 4.320 0.001 0.000 0.258 184 A C -0.458 177.112 177.584 -0.025 0.000 1.087 184 A CA -0.294 51.730 52.037 -0.021 0.000 0.802 184 A CB 0.424 19.401 19.000 -0.038 0.000 1.042 184 A HN 0.795 nan 8.150 nan 0.000 0.489 185 L N 1.232 122.443 121.223 -0.020 0.000 2.346 185 L HA 0.676 5.016 4.340 0.001 0.000 0.274 185 L C -0.258 176.601 176.870 -0.018 0.000 1.007 185 L CA -0.930 53.901 54.840 -0.015 0.000 0.818 185 L CB 1.755 43.812 42.059 -0.004 0.000 1.284 185 L HN 0.678 nan 8.230 nan 0.000 0.424 186 V N -1.217 118.687 119.914 -0.017 0.000 3.126 186 V HA 0.506 4.627 4.120 0.001 0.000 0.314 186 V C -0.355 175.739 176.094 -0.001 0.000 1.138 186 V CA -0.987 61.305 62.300 -0.013 0.000 1.034 186 V CB 1.886 33.696 31.823 -0.021 0.000 1.075 186 V HN 0.831 nan 8.190 nan 0.000 0.442 187 E N 1.077 121.278 120.200 0.002 0.000 2.366 187 E HA 0.416 4.766 4.350 0.001 0.000 0.266 187 E C 0.632 177.242 176.600 0.015 0.000 1.015 187 E CA 0.490 56.896 56.400 0.010 0.000 0.906 187 E CB 0.762 30.468 29.700 0.008 0.000 0.979 187 E HN 1.082 nan 8.360 nan 0.000 0.443 188 G N 3.783 112.598 108.800 0.026 0.000 2.485 188 G HA2 0.173 4.134 3.960 0.001 0.000 0.260 188 G HA3 0.173 4.134 3.960 0.001 0.000 0.260 188 G C -0.507 174.415 174.900 0.037 0.000 1.459 188 G CA -0.337 44.785 45.100 0.036 0.000 1.060 188 G HN 0.604 nan 8.290 nan 0.000 0.546 189 E N -1.357 118.873 120.200 0.050 0.000 2.308 189 E HA 0.403 4.754 4.350 0.001 0.000 0.275 189 E C 0.790 177.440 176.600 0.084 0.000 0.890 189 E CA -0.426 56.006 56.400 0.054 0.000 0.754 189 E CB 1.952 31.677 29.700 0.043 0.000 1.207 189 E HN 0.405 nan 8.360 nan 0.000 0.426 190 A N 1.980 124.853 122.820 0.088 0.000 1.948 190 A HA -0.209 4.112 4.320 0.001 0.000 0.220 190 A C 1.955 179.677 177.584 0.230 0.000 1.177 190 A CA 2.598 54.712 52.037 0.128 0.000 0.636 190 A CB -0.806 18.246 19.000 0.086 0.000 0.815 190 A HN 0.665 nan 8.150 nan 0.000 0.449 191 T N -2.690 111.970 114.554 0.176 0.000 3.007 191 T HA 0.256 4.606 4.350 0.001 0.000 0.270 191 T C 1.247 175.994 174.700 0.079 0.000 1.107 191 T CA 0.995 63.215 62.100 0.199 0.000 1.118 191 T CB -0.314 68.599 68.868 0.076 0.000 0.889 191 T HN 0.646 nan 8.240 nan 0.000 0.506 192 A N 1.487 124.349 122.820 0.070 0.000 2.648 192 A HA 0.524 4.845 4.320 0.001 0.000 0.269 192 A C 0.357 177.927 177.584 -0.024 0.000 1.392 192 A CA -0.987 51.039 52.037 -0.018 0.000 1.019 192 A CB -1.468 17.562 19.000 0.050 0.000 1.009 192 A HN 0.674 nan 8.150 nan 0.000 0.565 193 F N -1.200 118.795 119.950 0.074 0.000 2.450 193 F HA 0.467 4.994 4.527 0.000 0.000 0.339 193 F C 0.417 176.227 175.800 0.017 0.000 1.146 193 F CA -0.990 57.038 58.000 0.046 0.000 1.267 193 F CB 0.607 39.638 39.000 0.050 0.000 1.178 193 F HN 0.016 nan 8.300 nan 0.000 0.585 194 K N 3.327 123.840 120.400 0.189 0.000 2.227 194 K HA 0.426 4.746 4.320 0.001 0.000 0.280 194 K C -0.792 175.911 176.600 0.171 0.000 1.041 194 K CA -0.567 55.758 56.287 0.064 0.000 0.905 194 K CB 0.602 33.119 32.500 0.029 0.000 1.068 194 K HN 0.771 nan 8.250 nan 0.000 0.470 195 I N 4.773 125.388 120.570 0.075 0.000 2.347 195 I HA 0.013 4.184 4.170 0.001 0.000 0.294 195 I C 0.699 176.820 176.117 0.007 0.000 1.090 195 I CA 0.048 61.412 61.300 0.108 0.000 1.314 195 I CB 1.126 39.162 38.000 0.060 0.000 1.423 195 I HN 0.773 nan 8.210 nan 0.000 0.503 196 T N 3.266 117.805 114.554 -0.025 0.000 3.098 196 T HA 0.178 4.529 4.350 0.001 0.000 0.246 196 T C 0.516 175.010 174.700 -0.343 0.000 0.983 196 T CA 0.328 62.292 62.100 -0.228 0.000 1.094 196 T CB 0.244 68.907 68.868 -0.340 0.000 1.035 196 T HN 0.431 nan 8.240 nan 0.000 0.456 197 H N 0.382 119.473 119.070 0.034 0.000 2.621 197 H HA 0.293 4.849 4.556 0.001 0.000 0.360 197 H C -1.948 173.398 175.328 0.029 0.000 1.163 197 H CA -2.182 53.880 56.048 0.023 0.000 1.194 197 H CB 1.569 31.337 29.762 0.011 0.000 1.649 197 H HN -0.114 nan 8.280 nan 0.000 0.532 198 P HA -0.176 nan 4.420 nan 0.000 0.220 198 P C 1.348 178.696 177.300 0.079 0.000 1.144 198 P CA 1.411 64.566 63.100 0.092 0.000 0.800 198 P CB 0.258 32.003 31.700 0.075 0.000 0.772 199 Q N -1.260 118.587 119.800 0.079 0.000 2.398 199 Q HA -0.053 4.287 4.340 0.001 0.000 0.204 199 Q C 0.897 176.917 176.000 0.033 0.000 0.932 199 Q CA 0.689 56.517 55.803 0.041 0.000 0.916 199 Q CB -0.513 28.233 28.738 0.013 0.000 1.024 199 Q HN 0.169 nan 8.270 nan 0.000 0.504 200 D N 1.800 122.243 120.400 0.071 0.000 2.144 200 D HA -0.089 4.551 4.640 0.001 0.000 0.200 200 D C 2.059 178.451 176.300 0.154 0.000 0.978 200 D CA 0.735 54.783 54.000 0.080 0.000 0.833 200 D CB -0.087 40.809 40.800 0.160 0.000 0.961 200 D HN 0.254 nan 8.370 nan 0.000 0.470 201 L N 0.605 121.909 121.223 0.135 0.000 2.043 201 L HA -0.195 4.146 4.340 0.001 0.000 0.212 201 L C 2.531 179.474 176.870 0.122 0.000 1.075 201 L CA 0.742 55.664 54.840 0.136 0.000 0.752 201 L CB -0.283 41.837 42.059 0.102 0.000 0.891 201 L HN -0.052 nan 8.230 nan 0.000 0.432 202 V N -0.267 119.693 119.914 0.077 0.000 2.231 202 V HA -0.350 3.771 4.120 0.001 0.000 0.248 202 V C 2.372 178.492 176.094 0.044 0.000 1.054 202 V CA 1.987 64.317 62.300 0.049 0.000 1.015 202 V CB -0.494 31.340 31.823 0.020 0.000 0.638 202 V HN 0.318 nan 8.190 nan 0.000 0.444 203 L N 0.339 121.571 121.223 0.015 0.000 2.042 203 L HA -0.126 4.214 4.340 0.001 0.000 0.210 203 L C 2.457 179.409 176.870 0.136 0.000 1.076 203 L CA 2.366 57.191 54.840 -0.025 0.000 0.749 203 L CB -1.054 40.848 42.059 -0.261 0.000 0.893 203 L HN 0.273 nan 8.230 nan 0.000 0.432 204 A N -1.134 121.881 122.820 0.325 0.000 1.877 204 A HA -0.255 4.066 4.320 0.001 0.000 0.216 204 A C 2.287 180.014 177.584 0.238 0.000 1.186 204 A CA 1.789 54.116 52.037 0.484 0.000 0.620 204 A CB -0.686 18.601 19.000 0.480 0.000 0.822 204 A HN 0.496 nan 8.150 nan 0.000 0.443 205 E N -0.535 119.771 120.200 0.178 0.000 2.204 205 E HA -0.013 4.338 4.350 0.001 0.000 0.194 205 E C 2.042 178.687 176.600 0.076 0.000 0.989 205 E CA 0.872 57.358 56.400 0.143 0.000 0.824 205 E CB -0.193 29.583 29.700 0.127 0.000 0.756 205 E HN 0.598 nan 8.360 nan 0.000 0.477 206 A N 0.224 123.064 122.820 0.034 0.000 1.897 206 A HA -0.109 4.212 4.320 0.001 0.000 0.215 206 A C 2.016 179.554 177.584 -0.076 0.000 1.181 206 A CA 0.825 52.856 52.037 -0.009 0.000 0.620 206 A CB -0.414 18.577 19.000 -0.015 0.000 0.821 206 A HN 0.312 nan 8.150 nan 0.000 0.443 207 L N -0.198 120.920 121.223 -0.175 0.000 2.109 207 L HA 0.048 4.389 4.340 0.001 0.000 0.207 207 L C 2.627 179.217 176.870 -0.467 0.000 1.086 207 L CA 1.834 56.430 54.840 -0.407 0.000 0.760 207 L CB -0.786 40.851 42.059 -0.703 0.000 0.910 207 L HN 0.340 nan 8.230 nan 0.000 0.437 208 A N -0.324 122.303 122.820 -0.323 0.000 1.986 208 A HA -0.255 4.066 4.320 0.001 0.000 0.220 208 A C 2.381 180.055 177.584 0.150 0.000 1.171 208 A CA 1.860 53.920 52.037 0.038 0.000 0.640 208 A CB -0.575 18.620 19.000 0.325 0.000 0.811 208 A HN 0.521 nan 8.150 nan 0.000 0.451 209 R N -0.851 119.686 120.500 0.062 0.000 2.152 209 R HA 0.000 4.341 4.340 0.001 0.000 0.232 209 R C 0.767 177.095 176.300 0.047 0.000 1.117 209 R CA 1.235 57.376 56.100 0.067 0.000 0.981 209 R CB -0.513 29.811 30.300 0.038 0.000 0.870 209 R HN 0.592 nan 8.270 nan 0.000 0.451 210 V N 0.000 119.915 119.914 0.001 0.000 2.409 210 V HA 0.000 4.121 4.120 0.001 0.000 0.244 210 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 210 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 210 V HN 0.000 nan 8.190 nan 0.000 0.556