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 2qba_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 L N 5.273 126.442 121.223 -0.089 0.000 2.680 2 L HA 0.555 4.895 4.340 0.000 0.000 0.260 2 L C -1.639 175.039 176.870 -0.320 0.000 0.975 2 L CA 0.384 55.117 54.840 -0.178 0.000 0.920 2 L CB 1.730 43.676 42.059 -0.187 0.000 1.234 2 L HN 0.847 nan 8.230 nan 0.000 0.429 3 Q N 3.843 123.441 119.800 -0.338 0.000 2.575 3 Q HA 0.708 5.048 4.340 0.000 0.000 0.290 3 Q C -2.889 172.913 176.000 -0.330 0.000 0.963 3 Q CA -2.005 53.480 55.803 -0.529 0.000 0.783 3 Q CB 1.757 30.037 28.738 -0.763 0.000 1.467 3 Q HN 0.341 nan 8.270 nan 0.000 0.402 4 P HA 0.048 nan 4.420 nan 0.000 0.265 4 P C -0.121 177.050 177.300 -0.214 0.000 1.222 4 P CA -0.213 62.792 63.100 -0.158 0.000 0.767 4 P CB 0.558 32.126 31.700 -0.220 0.000 0.801 5 K N 2.304 122.650 120.400 -0.090 0.000 2.360 5 K HA -0.076 4.244 4.320 0.000 0.000 0.201 5 K C 0.842 177.402 176.600 -0.067 0.000 1.046 5 K CA 1.172 57.414 56.287 -0.075 0.000 0.940 5 K CB 0.067 32.543 32.500 -0.040 0.000 0.748 5 K HN 0.481 nan 8.250 nan 0.000 0.465 6 R N -0.586 119.874 120.500 -0.068 0.000 2.709 6 R HA 0.158 4.498 4.340 0.000 0.000 0.270 6 R C -1.446 174.846 176.300 -0.013 0.000 1.038 6 R CA -0.196 55.884 56.100 -0.034 0.000 0.872 6 R CB 1.785 32.068 30.300 -0.027 0.000 1.259 6 R HN 0.120 nan 8.270 nan 0.000 0.473 7 T N -0.474 114.095 114.554 0.024 0.000 2.932 7 T HA 0.253 4.603 4.350 0.000 0.000 0.318 7 T C -0.040 174.665 174.700 0.009 0.000 1.265 7 T CA -0.984 61.154 62.100 0.065 0.000 1.036 7 T CB 1.966 70.948 68.868 0.190 0.000 1.209 7 T HN 0.468 nan 8.240 nan 0.000 0.484 8 K N 0.059 120.431 120.400 -0.046 0.000 2.525 8 K HA 0.416 4.736 4.320 0.000 0.000 0.192 8 K C -1.014 175.243 176.600 -0.572 0.000 1.029 8 K CA 0.191 56.309 56.287 -0.281 0.000 1.029 8 K CB -0.197 32.116 32.500 -0.312 0.000 0.814 8 K HN 0.562 nan 8.250 nan 0.000 0.503 9 F N -0.813 119.172 119.950 0.059 0.000 2.588 9 F HA 0.360 4.887 4.527 -0.000 0.000 0.318 9 F C 0.779 176.627 175.800 0.080 0.000 1.155 9 F CA -1.132 56.896 58.000 0.047 0.000 0.967 9 F CB 1.517 40.529 39.000 0.019 0.000 1.236 9 F HN -0.325 nan 8.300 nan 0.000 0.455 10 R N 1.418 122.072 120.500 0.256 0.000 2.075 10 R HA 0.056 4.396 4.340 0.000 0.000 0.232 10 R C -0.237 176.118 176.300 0.092 0.000 1.126 10 R CA 1.153 57.356 56.100 0.172 0.000 0.963 10 R CB 0.257 30.627 30.300 0.116 0.000 0.858 10 R HN 0.538 nan 8.270 nan 0.000 0.435 11 K N 0.448 120.891 120.400 0.071 0.000 2.463 11 K HA 0.277 4.597 4.320 0.000 0.000 0.255 11 K C -0.675 175.899 176.600 -0.043 0.000 0.942 11 K CA -0.289 55.981 56.287 -0.028 0.000 0.814 11 K CB 2.491 34.967 32.500 -0.040 0.000 1.122 11 K HN -0.048 nan 8.250 nan 0.000 0.425 12 M N 1.857 121.422 119.600 -0.058 0.000 2.283 12 M HA 0.217 4.697 4.480 0.000 0.000 0.314 12 M C 0.741 177.041 176.300 -0.001 0.000 1.153 12 M CA -0.218 55.052 55.300 -0.051 0.000 1.084 12 M CB 0.827 33.426 32.600 -0.003 0.000 1.468 12 M HN 0.688 nan 8.290 nan 0.000 0.474 13 H N 0.310 119.334 119.070 -0.076 0.000 1.758 13 H HA -0.002 4.554 4.556 0.000 0.000 0.283 13 H C 0.668 175.962 175.328 -0.057 0.000 1.843 13 H CA 0.416 56.422 56.048 -0.069 0.000 1.369 13 H CB 0.610 30.334 29.762 -0.063 0.000 1.738 13 H HN 0.529 nan 8.280 nan 0.000 0.541 14 K N -0.568 119.873 120.400 0.067 0.000 2.325 14 K HA 0.137 4.457 4.320 0.000 0.000 0.203 14 K C 0.774 177.383 176.600 0.014 0.000 1.128 14 K CA 0.721 57.008 56.287 -0.001 0.000 0.931 14 K CB 0.359 32.825 32.500 -0.055 0.000 1.125 14 K HN 0.798 nan 8.250 nan 0.000 0.487 15 G N 1.951 110.757 108.800 0.011 0.000 2.606 15 G HA2 -0.321 3.639 3.960 0.000 0.000 0.285 15 G HA3 -0.321 3.639 3.960 0.000 0.000 0.285 15 G C -0.836 174.071 174.900 0.012 0.000 1.311 15 G CA 0.557 45.669 45.100 0.020 0.000 0.922 15 G HN 0.558 nan 8.290 nan 0.000 0.559 16 R N -1.498 119.013 120.500 0.019 0.000 2.753 16 R HA 0.366 4.706 4.340 0.000 0.000 0.272 16 R C -0.766 175.547 176.300 0.022 0.000 1.034 16 R CA -0.806 55.304 56.100 0.017 0.000 0.869 16 R CB 0.398 30.702 30.300 0.008 0.000 1.264 16 R HN 0.651 nan 8.270 nan 0.000 0.481 17 N N 0.129 118.842 118.700 0.022 0.000 2.463 17 N HA 0.334 5.074 4.740 0.000 0.000 0.270 17 N C -0.399 175.122 175.510 0.018 0.000 1.205 17 N CA -0.722 52.342 53.050 0.023 0.000 0.974 17 N CB 0.710 39.213 38.487 0.026 0.000 1.197 17 N HN 0.281 nan 8.380 nan 0.000 0.504 18 R N 1.049 121.560 120.500 0.018 0.000 2.583 18 R HA 0.214 4.554 4.340 0.000 0.000 0.329 18 R C 0.123 176.431 176.300 0.013 0.000 1.166 18 R CA -0.360 55.748 56.100 0.014 0.000 1.264 18 R CB 0.190 30.498 30.300 0.012 0.000 1.324 18 R HN 0.951 nan 8.270 nan 0.000 0.684 19 G N 1.398 110.207 108.800 0.014 0.000 2.750 19 G HA2 -0.265 3.695 3.960 0.000 0.000 0.333 19 G HA3 -0.265 3.695 3.960 0.000 0.000 0.333 19 G C -0.172 174.735 174.900 0.011 0.000 1.363 19 G CA -0.238 44.870 45.100 0.013 0.000 0.919 19 G HN 0.356 nan 8.290 nan 0.000 0.559 20 L N -2.522 118.707 121.223 0.009 0.000 3.271 20 L HA -0.026 4.314 4.340 0.000 0.000 0.625 20 L C 1.346 178.220 176.870 0.007 0.000 1.016 20 L CA 1.036 55.879 54.840 0.006 0.000 1.256 20 L CB -2.634 39.428 42.059 0.004 0.000 1.457 20 L HN 2.234 nan 8.230 nan 0.000 0.754 21 A N 3.557 126.381 122.820 0.007 0.000 2.251 21 A HA 0.576 4.896 4.320 0.000 0.000 0.278 21 A C 1.180 178.766 177.584 0.004 0.000 1.206 21 A CA 0.174 52.216 52.037 0.009 0.000 0.822 21 A CB 0.458 19.463 19.000 0.008 0.000 1.187 21 A HN 0.705 nan 8.150 nan 0.000 0.504 22 Q N -0.481 119.323 119.800 0.006 0.000 2.389 22 Q HA 0.113 4.453 4.340 0.000 0.000 0.201 22 Q C 1.255 177.253 176.000 -0.004 0.000 0.956 22 Q CA 1.098 56.902 55.803 0.001 0.000 0.871 22 Q CB -0.650 28.092 28.738 0.006 0.000 0.990 22 Q HN 0.846 nan 8.270 nan 0.000 0.554 23 G N 1.807 110.608 108.800 0.002 0.000 2.588 23 G HA2 0.261 4.221 3.960 0.000 0.000 0.297 23 G HA3 0.261 4.221 3.960 0.000 0.000 0.297 23 G C 0.253 175.145 174.900 -0.014 0.000 0.874 23 G CA 0.094 45.193 45.100 -0.002 0.000 1.607 23 G HN 0.096 nan 8.290 nan 0.000 0.486 24 T N 2.126 116.663 114.554 -0.028 0.000 3.259 24 T HA 0.024 4.374 4.350 0.000 0.000 0.190 24 T C 0.793 175.461 174.700 -0.053 0.000 0.797 24 T CA 0.566 62.645 62.100 -0.036 0.000 2.302 24 T CB -0.323 68.523 68.868 -0.036 0.000 1.952 24 T HN 0.624 nan 8.240 nan 0.000 0.414 25 D N 3.263 123.623 120.400 -0.067 0.000 2.472 25 D HA 0.259 4.899 4.640 0.000 0.000 0.237 25 D C 0.651 176.885 176.300 -0.110 0.000 1.141 25 D CA -0.503 53.443 54.000 -0.091 0.000 0.875 25 D CB -0.147 40.596 40.800 -0.094 0.000 1.192 25 D HN 0.366 nan 8.370 nan 0.000 0.450 26 V N 0.087 119.924 119.914 -0.128 0.000 3.209 26 V HA 0.186 4.306 4.120 0.000 0.000 0.305 26 V C 0.418 176.377 176.094 -0.225 0.000 1.127 26 V CA 0.080 62.292 62.300 -0.147 0.000 1.235 26 V CB 0.734 32.457 31.823 -0.166 0.000 0.987 26 V HN 0.619 nan 8.190 nan 0.000 0.499 27 S N 2.198 117.707 115.700 -0.319 0.000 3.078 27 S HA 0.490 4.960 4.470 0.000 0.000 0.248 27 S C -0.200 173.732 174.600 -1.114 0.000 0.857 27 S CA -0.013 57.822 58.200 -0.607 0.000 1.139 27 S CB -0.076 62.748 63.200 -0.627 0.000 1.186 27 S HN 0.812 nan 8.310 nan 0.000 0.567 28 F N 0.137 119.735 119.950 -0.586 0.000 2.953 28 F HA 0.433 4.960 4.527 0.000 0.000 0.382 28 F C 1.231 176.331 175.800 -1.168 0.000 0.965 28 F CA -0.041 57.333 58.000 -1.043 0.000 1.081 28 F CB 0.512 38.398 39.000 -1.855 0.000 1.132 28 F HN 0.289 nan 8.300 nan 0.000 0.567 29 G N -0.467 108.015 108.800 -0.531 0.000 3.183 29 G HA2 0.448 4.408 3.960 0.000 0.000 0.247 29 G HA3 0.448 4.408 3.960 0.000 0.000 0.247 29 G C 0.142 174.878 174.900 -0.274 0.000 1.211 29 G CA 0.172 45.120 45.100 -0.253 0.000 0.835 29 G HN -0.119 nan 8.290 nan 0.000 0.604 30 S N -1.077 114.384 115.700 -0.398 0.000 2.549 30 S HA 0.469 4.939 4.470 0.000 0.000 0.225 30 S C -0.170 173.767 174.600 -1.106 0.000 1.039 30 S CA -0.019 57.666 58.200 -0.859 0.000 0.942 30 S CB 0.164 62.601 63.200 -1.271 0.000 0.881 30 S HN 0.367 nan 8.310 nan 0.000 0.503 31 F N -0.089 119.894 119.950 0.055 0.000 3.084 31 F HA 0.848 5.375 4.527 0.000 0.000 0.336 31 F C 0.913 176.661 175.800 -0.086 0.000 1.230 31 F CA -0.534 57.413 58.000 -0.089 0.000 0.993 31 F CB 0.358 39.457 39.000 0.166 0.000 1.496 31 F HN 0.131 nan 8.300 nan 0.000 0.522 32 G N -0.212 108.501 108.800 -0.144 0.000 2.530 32 G HA2 0.367 4.327 3.960 0.000 0.000 0.081 32 G HA3 0.367 4.327 3.960 0.000 0.000 0.081 32 G C -2.175 172.124 174.900 -1.002 0.000 1.062 32 G CA -0.628 44.117 45.100 -0.591 0.000 1.108 32 G HN 0.634 nan 8.290 nan 0.000 0.466 33 L N -0.008 120.962 121.223 -0.422 0.000 2.592 33 L HA 0.572 4.912 4.340 0.000 0.000 0.258 33 L C -1.158 175.666 176.870 -0.078 0.000 0.926 33 L CA -0.857 53.859 54.840 -0.206 0.000 0.885 33 L CB 2.539 44.555 42.059 -0.071 0.000 1.380 33 L HN 0.578 nan 8.230 nan 0.000 0.415 34 K N 0.655 121.035 120.400 -0.033 0.000 2.123 34 K HA 0.752 5.072 4.320 0.000 0.000 0.248 34 K C 0.372 176.981 176.600 0.015 0.000 0.969 34 K CA 0.362 56.640 56.287 -0.016 0.000 0.882 34 K CB 1.927 34.417 32.500 -0.016 0.000 1.080 34 K HN 0.570 nan 8.250 nan 0.000 0.441 35 A N 1.134 123.962 122.820 0.012 0.000 1.831 35 A HA 0.051 4.371 4.320 0.000 0.000 0.213 35 A C 0.963 178.563 177.584 0.027 0.000 1.223 35 A CA 1.972 54.023 52.037 0.023 0.000 0.604 35 A CB -0.588 18.422 19.000 0.017 0.000 0.878 35 A HN 0.700 nan 8.150 nan 0.000 0.450 36 V N -2.574 117.352 119.914 0.020 0.000 0.441 36 V HA -0.253 3.867 4.120 0.000 0.000 0.092 36 V C 1.148 177.254 176.094 0.021 0.000 2.557 36 V CA 1.596 63.908 62.300 0.021 0.000 3.721 36 V CB -1.972 29.868 31.823 0.028 0.000 0.992 36 V HN 1.371 nan 8.190 nan 0.000 1.042 37 G N 0.492 109.306 108.800 0.024 0.000 2.481 37 G HA2 0.691 4.651 3.960 0.000 0.000 0.315 37 G HA3 0.691 4.651 3.960 0.000 0.000 0.315 37 G C -0.529 174.385 174.900 0.023 0.000 1.231 37 G CA -0.338 44.775 45.100 0.022 0.000 0.968 37 G HN 0.788 nan 8.290 nan 0.000 0.482 38 R N -0.077 120.435 120.500 0.021 0.000 2.637 38 R HA 0.816 5.156 4.340 0.000 0.000 0.269 38 R C 0.519 176.834 176.300 0.024 0.000 1.089 38 R CA 0.128 56.241 56.100 0.022 0.000 1.177 38 R CB 0.937 31.249 30.300 0.020 0.000 1.091 38 R HN 1.030 nan 8.270 nan 0.000 0.540 39 G N 0.092 108.908 108.800 0.027 0.000 2.513 39 G HA2 0.269 4.229 3.960 0.000 0.000 0.182 39 G HA3 0.269 4.229 3.960 0.000 0.000 0.182 39 G C -1.635 173.286 174.900 0.035 0.000 1.190 39 G CA -0.679 44.439 45.100 0.029 0.000 0.987 39 G HN 0.861 nan 8.290 nan 0.000 0.479 40 R N -0.810 119.711 120.500 0.035 0.000 2.764 40 R HA 0.542 4.882 4.340 0.000 0.000 0.250 40 R C -1.687 174.632 176.300 0.031 0.000 1.122 40 R CA -0.892 55.234 56.100 0.044 0.000 1.022 40 R CB 0.508 30.843 30.300 0.059 0.000 1.266 40 R HN 0.502 nan 8.270 nan 0.000 0.454 41 L N 2.563 123.805 121.223 0.033 0.000 2.264 41 L HA 0.404 4.744 4.340 0.000 0.000 0.289 41 L C 1.047 177.919 176.870 0.004 0.000 1.044 41 L CA -0.834 54.016 54.840 0.016 0.000 0.807 41 L CB 1.975 44.050 42.059 0.026 0.000 1.192 41 L HN 0.931 nan 8.230 nan 0.000 0.425 42 T N -0.174 114.347 114.554 -0.056 0.000 3.509 42 T HA 0.242 4.592 4.350 0.000 0.000 0.250 42 T C 1.342 176.018 174.700 -0.040 0.000 1.076 42 T CA 0.301 62.334 62.100 -0.113 0.000 0.966 42 T CB 0.023 68.664 68.868 -0.378 0.000 1.046 42 T HN 0.880 nan 8.240 nan 0.000 0.591 43 A N 2.158 124.970 122.820 -0.013 0.000 1.345 43 A HA -0.449 3.871 4.320 0.000 0.000 0.222 43 A C 1.812 179.390 177.584 -0.011 0.000 0.343 43 A CA 2.387 54.409 52.037 -0.026 0.000 1.095 43 A CB -2.130 16.849 19.000 -0.035 0.000 1.469 43 A HN 0.632 nan 8.150 nan 0.000 0.722 44 R N 0.203 120.695 120.500 -0.014 0.000 2.185 44 R HA -0.255 4.085 4.340 0.000 0.000 0.247 44 R C 2.300 178.597 176.300 -0.005 0.000 1.159 44 R CA 2.420 58.513 56.100 -0.011 0.000 0.988 44 R CB -0.312 29.973 30.300 -0.024 0.000 0.871 44 R HN 0.880 nan 8.270 nan 0.000 0.458 45 Q N 0.204 120.000 119.800 -0.007 0.000 2.008 45 Q HA -0.088 4.252 4.340 0.000 0.000 0.196 45 Q C 2.346 178.384 176.000 0.063 0.000 0.973 45 Q CA 1.595 57.407 55.803 0.014 0.000 0.826 45 Q CB -0.371 28.372 28.738 0.007 0.000 0.894 45 Q HN 0.532 nan 8.270 nan 0.000 0.439 46 I N -0.595 120.032 120.570 0.094 0.000 2.248 46 I HA -0.268 3.902 4.170 0.000 0.000 0.248 46 I C 2.122 178.359 176.117 0.200 0.000 1.107 46 I CA 1.580 63.008 61.300 0.213 0.000 1.373 46 I CB -0.220 37.871 38.000 0.152 0.000 1.055 46 I HN 0.130 nan 8.210 nan 0.000 0.418 47 E N 1.584 121.841 120.200 0.094 0.000 2.028 47 E HA -0.120 4.230 4.350 0.000 0.000 0.190 47 E C 2.420 179.041 176.600 0.034 0.000 0.984 47 E CA 1.473 57.910 56.400 0.062 0.000 0.800 47 E CB -0.194 29.522 29.700 0.026 0.000 0.758 47 E HN 0.641 nan 8.360 nan 0.000 0.448 48 A N 1.117 123.951 122.820 0.023 0.000 2.024 48 A HA -0.143 4.177 4.320 0.000 0.000 0.220 48 A C 2.289 179.869 177.584 -0.007 0.000 1.164 48 A CA 2.069 54.109 52.037 0.004 0.000 0.643 48 A CB -0.402 18.600 19.000 0.003 0.000 0.806 48 A HN 0.292 nan 8.150 nan 0.000 0.451 49 A N -0.462 122.361 122.820 0.005 0.000 1.878 49 A HA -0.021 4.299 4.320 0.000 0.000 0.213 49 A C 2.208 179.712 177.584 -0.133 0.000 1.192 49 A CA 1.299 53.310 52.037 -0.044 0.000 0.619 49 A CB -0.485 18.514 19.000 -0.002 0.000 0.837 49 A HN 0.534 nan 8.150 nan 0.000 0.446 50 R N -0.040 120.394 120.500 -0.110 0.000 2.096 50 R HA -0.198 4.142 4.340 0.000 0.000 0.240 50 R C 2.343 178.587 176.300 -0.093 0.000 1.139 50 R CA 1.866 57.888 56.100 -0.129 0.000 0.952 50 R CB -0.328 30.003 30.300 0.052 0.000 0.854 50 R HN 0.535 nan 8.270 nan 0.000 0.436 51 R N 0.053 120.522 120.500 -0.052 0.000 2.103 51 R HA -0.154 4.186 4.340 0.000 0.000 0.234 51 R C 2.471 178.731 176.300 -0.068 0.000 1.132 51 R CA 1.776 57.847 56.100 -0.049 0.000 0.925 51 R CB -0.698 29.584 30.300 -0.031 0.000 0.842 51 R HN 0.330 nan 8.270 nan 0.000 0.430 52 A N 1.454 124.233 122.820 -0.067 0.000 1.927 52 A HA -0.286 4.034 4.320 0.000 0.000 0.220 52 A C 2.220 179.742 177.584 -0.104 0.000 1.185 52 A CA 1.985 53.978 52.037 -0.073 0.000 0.639 52 A CB -0.666 18.297 19.000 -0.062 0.000 0.820 52 A HN 0.451 nan 8.150 nan 0.000 0.451 53 M N -0.816 118.701 119.600 -0.138 0.000 2.082 53 M HA -0.196 4.284 4.480 0.000 0.000 0.258 53 M C 2.177 178.371 176.300 -0.178 0.000 1.071 53 M CA 2.578 57.760 55.300 -0.197 0.000 1.103 53 M CB -0.572 31.874 32.600 -0.257 0.000 1.307 53 M HN 0.423 nan 8.290 nan 0.000 0.409 54 T N 0.149 114.623 114.554 -0.133 0.000 2.652 54 T HA -0.200 4.150 4.350 0.000 0.000 0.267 54 T C 1.157 175.801 174.700 -0.093 0.000 1.039 54 T CA 1.433 63.470 62.100 -0.105 0.000 1.153 54 T CB -0.427 68.396 68.868 -0.075 0.000 0.863 54 T HN 0.427 nan 8.240 nan 0.000 0.428 55 R N 1.226 121.677 120.500 -0.081 0.000 3.572 55 R HA 0.288 4.628 4.340 0.000 0.000 0.186 55 R C 0.350 176.603 176.300 -0.079 0.000 1.727 55 R CA 0.531 56.590 56.100 -0.068 0.000 1.267 55 R CB -0.605 29.662 30.300 -0.056 0.000 1.318 55 R HN 0.394 nan 8.270 nan 0.000 0.718 56 A N 1.546 124.314 122.820 -0.087 0.000 1.902 56 A HA -0.029 4.291 4.320 0.000 0.000 0.171 56 A C 0.557 178.083 177.584 -0.098 0.000 2.094 56 A CA -0.050 51.930 52.037 -0.095 0.000 1.626 56 A CB 0.114 19.041 19.000 -0.121 0.000 1.568 56 A HN 0.260 nan 8.150 nan 0.000 0.280 57 V N 1.130 120.980 119.914 -0.106 0.000 3.577 57 V HA 0.127 4.247 4.120 0.000 0.000 0.294 57 V C 1.322 177.379 176.094 -0.063 0.000 1.317 57 V CA 1.227 63.471 62.300 -0.092 0.000 1.169 57 V CB -0.487 31.271 31.823 -0.107 0.000 1.011 57 V HN 0.569 nan 8.190 nan 0.000 0.426 58 K N 1.049 121.413 120.400 -0.059 0.000 11.017 58 K HA -0.324 3.996 4.320 0.000 0.000 0.514 58 K C 1.798 178.373 176.600 -0.041 0.000 0.416 58 K CA 2.758 59.019 56.287 -0.044 0.000 1.853 58 K CB -0.936 31.543 32.500 -0.035 0.000 0.797 58 K HN 0.534 nan 8.250 nan 0.000 1.242 59 R N 0.893 121.371 120.500 -0.036 0.000 2.570 59 R HA 0.039 4.379 4.340 0.000 0.000 0.203 59 R C -0.339 175.944 176.300 -0.027 0.000 0.968 59 R CA 0.632 56.712 56.100 -0.034 0.000 1.514 59 R CB -0.353 29.931 30.300 -0.027 0.000 1.719 59 R HN 0.637 nan 8.270 nan 0.000 0.503 60 Q N 2.064 121.853 119.800 -0.019 0.000 2.474 60 Q HA 0.453 4.793 4.340 0.000 0.000 0.256 60 Q C 0.262 176.266 176.000 0.005 0.000 1.048 60 Q CA 0.389 56.191 55.803 -0.002 0.000 0.922 60 Q CB 0.521 29.263 28.738 0.006 0.000 1.288 60 Q HN 0.375 nan 8.270 nan 0.000 0.484 61 G N 0.552 109.371 108.800 0.031 0.000 2.781 61 G HA2 -0.248 3.712 3.960 0.000 0.000 0.683 61 G HA3 -0.248 3.712 3.960 0.000 0.000 0.683 61 G C -1.329 173.580 174.900 0.016 0.000 1.390 61 G CA -0.148 44.990 45.100 0.064 0.000 0.850 61 G HN 0.802 nan 8.290 nan 0.000 0.557 62 K N -0.406 120.014 120.400 0.034 0.000 2.324 62 K HA 0.715 5.035 4.320 0.000 0.000 0.253 62 K C -0.287 176.179 176.600 -0.223 0.000 0.932 62 K CA -1.024 55.148 56.287 -0.191 0.000 0.799 62 K CB 0.987 33.316 32.500 -0.284 0.000 1.154 62 K HN 0.547 nan 8.250 nan 0.000 0.425 63 I N 1.526 121.873 120.570 -0.371 0.000 2.863 63 I HA 0.554 4.724 4.170 0.000 0.000 0.311 63 I C -0.655 175.259 176.117 -0.338 0.000 1.026 63 I CA -0.571 60.677 61.300 -0.086 0.000 1.077 63 I CB 1.051 39.077 38.000 0.042 0.000 1.262 63 I HN 0.458 nan 8.210 nan 0.000 0.461 64 W N 2.771 124.201 121.300 0.217 0.000 3.127 64 W HA 0.552 5.212 4.660 0.000 0.000 0.330 64 W C -1.542 175.060 176.519 0.138 0.000 1.187 64 W CA -0.466 56.941 57.345 0.103 0.000 1.198 64 W CB 2.055 31.530 29.460 0.026 0.000 1.408 64 W HN 0.167 nan 8.180 nan 0.000 0.529 65 I N 2.131 122.828 120.570 0.212 0.000 2.698 65 I HA 0.274 4.444 4.170 0.000 0.000 0.276 65 I C 1.085 177.195 176.117 -0.012 0.000 1.166 65 I CA -0.456 60.842 61.300 -0.004 0.000 1.101 65 I CB 0.924 38.942 38.000 0.030 0.000 1.305 65 I HN 0.259 nan 8.210 nan 0.000 0.526 66 R N 1.836 122.319 120.500 -0.028 0.000 2.328 66 R HA 0.051 4.391 4.340 0.000 0.000 0.207 66 R C 0.560 176.864 176.300 0.007 0.000 1.056 66 R CA 0.494 56.596 56.100 0.002 0.000 1.016 66 R CB -0.043 30.272 30.300 0.026 0.000 0.872 66 R HN 0.544 nan 8.270 nan 0.000 0.471 67 V N -2.022 117.864 119.914 -0.047 0.000 2.617 67 V HA 0.553 4.673 4.120 0.000 0.000 0.298 67 V C -0.538 175.630 176.094 0.125 0.000 1.048 67 V CA -0.833 61.469 62.300 0.003 0.000 0.964 67 V CB 1.249 33.017 31.823 -0.092 0.000 1.004 67 V HN -0.095 nan 8.190 nan 0.000 0.466 68 F N 5.324 125.262 119.950 -0.020 0.000 2.591 68 F HA 0.705 5.232 4.527 0.000 0.000 0.309 68 F C -2.046 173.782 175.800 0.047 0.000 1.098 68 F CA -1.718 56.284 58.000 0.003 0.000 0.937 68 F CB 2.833 41.831 39.000 -0.003 0.000 1.250 68 F HN 0.485 nan 8.300 nan 0.000 0.447 69 P HA -0.133 nan 4.420 nan 0.000 0.202 69 P C 0.326 177.768 177.300 0.237 0.000 1.189 69 P CA 2.465 65.557 63.100 -0.012 0.000 0.921 69 P CB 0.195 31.835 31.700 -0.100 0.000 0.756 70 D N -1.792 118.790 120.400 0.304 0.000 2.531 70 D HA -0.243 4.397 4.640 0.000 0.000 0.176 70 D C 0.262 176.936 176.300 0.622 0.000 1.217 70 D CA 2.074 56.340 54.000 0.443 0.000 1.125 70 D CB -1.993 39.047 40.800 0.400 0.000 1.148 70 D HN 0.379 nan 8.370 nan 0.000 0.430 71 K N 0.519 121.213 120.400 0.491 0.000 2.262 71 K HA 0.341 4.661 4.320 0.000 0.000 0.282 71 K C -1.987 174.661 176.600 0.081 0.000 1.066 71 K CA -1.887 54.571 56.287 0.284 0.000 0.901 71 K CB 1.396 34.000 32.500 0.173 0.000 1.089 71 K HN -0.115 nan 8.250 nan 0.000 0.476 72 P HA -0.174 nan 4.420 nan 0.000 0.205 72 P C -0.554 176.337 177.300 -0.682 0.000 1.181 72 P CA 0.637 63.139 63.100 -0.998 0.000 0.933 72 P CB 0.054 31.358 31.700 -0.660 0.000 0.775 73 I N -1.475 118.839 120.570 -0.427 0.000 7.815 73 I HA -0.145 4.025 4.170 0.000 0.000 0.126 73 I C 0.813 176.587 176.117 -0.572 0.000 1.845 73 I CA 0.427 61.485 61.300 -0.402 0.000 2.040 73 I CB -2.557 35.234 38.000 -0.348 0.000 3.716 73 I HN 0.225 nan 8.210 nan 0.000 0.170 74 T N 2.448 116.779 114.554 -0.372 0.000 3.018 74 T HA 0.710 5.060 4.350 0.000 0.000 0.338 74 T C 0.115 174.646 174.700 -0.281 0.000 1.208 74 T CA 0.176 62.084 62.100 -0.320 0.000 0.963 74 T CB 2.629 71.380 68.868 -0.196 0.000 1.697 74 T HN 0.752 nan 8.240 nan 0.000 0.560 75 E N -1.171 118.923 120.200 -0.176 0.000 2.584 75 E HA 0.206 4.556 4.350 0.000 0.000 0.295 75 E C -1.776 174.781 176.600 -0.072 0.000 1.109 75 E CA -0.768 55.564 56.400 -0.113 0.000 0.900 75 E CB 1.158 30.793 29.700 -0.109 0.000 1.195 75 E HN 0.443 nan 8.360 nan 0.000 0.433 76 K N 3.559 123.931 120.400 -0.047 0.000 2.201 76 K HA 0.432 4.752 4.320 0.000 0.000 0.278 76 K C -2.261 174.326 176.600 -0.021 0.000 1.027 76 K CA -1.669 54.598 56.287 -0.032 0.000 0.909 76 K CB 1.296 33.781 32.500 -0.026 0.000 1.062 76 K HN 0.381 nan 8.250 nan 0.000 0.465 77 P HA -0.054 nan 4.420 nan 0.000 0.273 77 P C 0.804 178.101 177.300 -0.005 0.000 1.252 77 P CA -0.240 62.854 63.100 -0.009 0.000 0.809 77 P CB 0.451 32.146 31.700 -0.008 0.000 1.017 78 L N 0.123 121.345 121.223 -0.001 0.000 1.861 78 L HA -0.035 4.305 4.340 0.000 0.000 0.236 78 L C 1.193 178.062 176.870 -0.001 0.000 1.072 78 L CA 1.298 56.138 54.840 0.000 0.000 1.324 78 L CB -1.594 40.467 42.059 0.002 0.000 1.126 78 L HN 0.284 nan 8.230 nan 0.000 0.635 79 A N 0.200 123.020 122.820 -0.001 0.000 2.535 79 A HA 0.426 4.746 4.320 0.000 0.000 0.290 79 A C -0.507 177.075 177.584 -0.003 0.000 1.270 79 A CA 0.395 52.431 52.037 -0.001 0.000 0.937 79 A CB -0.682 18.318 19.000 -0.000 0.000 1.096 79 A HN 0.322 nan 8.150 nan 0.000 0.534 80 V N 4.426 124.337 119.914 -0.004 0.000 2.775 80 V HA 0.449 4.569 4.120 0.000 0.000 0.295 80 V C -0.229 175.862 176.094 -0.006 0.000 1.226 80 V CA -0.862 61.435 62.300 -0.005 0.000 0.934 80 V CB 1.474 33.293 31.823 -0.007 0.000 1.056 80 V HN 1.009 nan 8.190 nan 0.000 0.436 81 R N 4.957 125.453 120.500 -0.006 0.000 2.817 81 R HA 0.309 4.649 4.340 0.000 0.000 0.264 81 R C 0.794 177.089 176.300 -0.009 0.000 1.009 81 R CA 0.313 56.409 56.100 -0.007 0.000 1.133 81 R CB 0.188 30.484 30.300 -0.006 0.000 1.013 81 R HN 0.735 nan 8.270 nan 0.000 0.453 82 M N 0.527 120.121 119.600 -0.009 0.000 1.801 82 M HA 0.164 4.644 4.480 0.000 0.000 0.211 82 M C 0.748 177.041 176.300 -0.012 0.000 1.304 82 M CA 0.347 55.640 55.300 -0.012 0.000 0.912 82 M CB -0.318 32.275 32.600 -0.012 0.000 1.257 82 M HN 0.792 nan 8.290 nan 0.000 0.458 83 G N 1.981 110.773 108.800 -0.014 0.000 2.318 83 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 83 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 83 G C 0.433 175.327 174.900 -0.010 0.000 0.329 83 G CA 0.296 45.389 45.100 -0.013 0.000 1.034 83 G HN 0.630 nan 8.290 nan 0.000 0.438 84 K N 0.327 120.721 120.400 -0.011 0.000 2.596 84 K HA 0.327 4.647 4.320 0.000 0.000 0.202 84 K C 0.666 177.261 176.600 -0.008 0.000 1.638 84 K CA 0.463 56.745 56.287 -0.008 0.000 1.022 84 K CB 1.027 33.523 32.500 -0.008 0.000 1.382 84 K HN 1.977 nan 8.250 nan 0.000 0.622 85 G N 1.910 110.704 108.800 -0.010 0.000 2.521 85 G HA2 -0.091 3.869 3.960 0.000 0.000 0.589 85 G HA3 -0.091 3.869 3.960 0.000 0.000 0.589 85 G C -1.277 173.613 174.900 -0.016 0.000 1.501 85 G CA -1.008 44.086 45.100 -0.010 0.000 0.887 85 G HN -0.002 nan 8.290 nan 0.000 0.654 86 K N 1.079 121.469 120.400 -0.016 0.000 2.437 86 K HA 0.331 4.651 4.320 0.000 0.000 0.277 86 K C 1.364 177.942 176.600 -0.036 0.000 1.073 86 K CA 0.614 56.885 56.287 -0.027 0.000 1.105 86 K CB 0.022 32.509 32.500 -0.022 0.000 0.881 86 K HN 1.083 nan 8.250 nan 0.000 0.475 87 G N 3.955 112.728 108.800 -0.045 0.000 2.562 87 G HA2 -0.149 3.811 3.960 0.000 0.000 0.233 87 G HA3 -0.149 3.811 3.960 0.000 0.000 0.233 87 G C -0.249 174.610 174.900 -0.069 0.000 1.266 87 G CA -0.596 44.473 45.100 -0.052 0.000 0.852 87 G HN 0.906 nan 8.290 nan 0.000 0.581 88 N N -0.434 118.230 118.700 -0.060 0.000 2.340 88 N HA 0.133 4.873 4.740 0.000 0.000 0.236 88 N C 0.119 175.557 175.510 -0.121 0.000 1.296 88 N CA -0.608 52.401 53.050 -0.068 0.000 0.896 88 N CB 0.334 38.797 38.487 -0.041 0.000 1.127 88 N HN 0.279 nan 8.380 nan 0.000 0.442 89 V N 0.174 120.002 119.914 -0.143 0.000 2.740 89 V HA 0.026 4.146 4.120 0.000 0.000 0.303 89 V C 1.175 177.134 176.094 -0.225 0.000 1.054 89 V CA 0.169 62.314 62.300 -0.257 0.000 1.106 89 V CB 0.757 32.400 31.823 -0.299 0.000 0.957 89 V HN 0.767 nan 8.190 nan 0.000 0.486 90 E N 2.166 122.160 120.200 -0.344 0.000 2.290 90 E HA 0.214 4.564 4.350 0.000 0.000 0.195 90 E C 0.148 176.678 176.600 -0.118 0.000 0.938 90 E CA 0.653 56.921 56.400 -0.220 0.000 1.018 90 E CB 0.323 29.869 29.700 -0.256 0.000 1.042 90 E HN 0.780 nan 8.360 nan 0.000 0.483 91 Y N -3.578 116.636 120.300 -0.144 0.000 3.159 91 Y HA 0.713 5.263 4.550 -0.000 0.000 0.299 91 Y C -1.223 174.521 175.900 -0.259 0.000 1.666 91 Y CA -1.633 56.435 58.100 -0.053 0.000 1.049 91 Y CB 0.727 39.196 38.460 0.014 0.000 1.413 91 Y HN -0.185 nan 8.280 nan 0.000 0.576 92 W N 0.913 122.458 121.300 0.408 0.000 2.884 92 W HA 0.633 5.293 4.660 -0.000 0.000 0.336 92 W C -1.409 175.241 176.519 0.217 0.000 1.038 92 W CA -0.752 56.726 57.345 0.223 0.000 1.247 92 W CB 1.952 31.454 29.460 0.071 0.000 1.351 92 W HN 0.473 nan 8.180 nan 0.000 0.446 93 V N 2.948 123.093 119.914 0.386 0.000 2.966 93 V HA 0.882 5.002 4.120 0.000 0.000 0.317 93 V C -0.492 175.709 176.094 0.179 0.000 1.070 93 V CA -0.954 61.486 62.300 0.235 0.000 1.008 93 V CB 1.870 33.832 31.823 0.232 0.000 1.070 93 V HN 0.555 nan 8.190 nan 0.000 0.457 94 A N 5.197 128.082 122.820 0.109 0.000 2.399 94 A HA 0.612 4.932 4.320 0.000 0.000 0.327 94 A C -0.846 176.787 177.584 0.082 0.000 1.367 94 A CA -0.542 51.552 52.037 0.095 0.000 0.842 94 A CB 0.292 19.321 19.000 0.049 0.000 1.142 94 A HN 0.704 nan 8.150 nan 0.000 0.495 95 L N 3.780 125.059 121.223 0.093 0.000 2.654 95 L HA 0.164 4.504 4.340 0.000 0.000 0.271 95 L C 0.262 177.168 176.870 0.059 0.000 1.169 95 L CA 0.872 55.756 54.840 0.073 0.000 0.947 95 L CB -0.641 41.462 42.059 0.074 0.000 1.232 95 L HN 0.612 nan 8.230 nan 0.000 0.486 96 I N 2.201 122.799 120.570 0.046 0.000 2.689 96 I HA 0.690 4.860 4.170 0.000 0.000 0.299 96 I C -0.713 175.423 176.117 0.031 0.000 1.059 96 I CA -0.786 60.536 61.300 0.036 0.000 1.055 96 I CB 2.066 40.083 38.000 0.029 0.000 1.243 96 I HN 0.570 nan 8.210 nan 0.000 0.425 97 Q N 2.988 122.803 119.800 0.025 0.000 2.528 97 Q HA 0.639 4.979 4.340 0.000 0.000 0.289 97 Q C -3.078 172.932 176.000 0.017 0.000 1.091 97 Q CA -2.321 53.495 55.803 0.022 0.000 0.797 97 Q CB 1.254 30.004 28.738 0.021 0.000 1.466 97 Q HN 0.375 nan 8.270 nan 0.000 0.436 98 P HA 0.048 nan 4.420 nan 0.000 0.261 98 P C 0.382 177.686 177.300 0.008 0.000 1.173 98 P CA 2.358 65.466 63.100 0.013 0.000 0.760 98 P CB -0.048 31.660 31.700 0.012 0.000 0.783 99 G N 0.846 109.649 108.800 0.005 0.000 2.130 99 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 99 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 99 G C 0.111 175.008 174.900 -0.005 0.000 0.999 99 G CA -0.408 44.690 45.100 -0.002 0.000 0.686 99 G HN 0.516 nan 8.290 nan 0.000 0.515 100 K N 0.219 120.618 120.400 -0.001 0.000 2.098 100 K HA 0.666 4.986 4.320 0.000 0.000 0.258 100 K C 0.079 176.670 176.600 -0.014 0.000 0.973 100 K CA -0.807 55.478 56.287 -0.003 0.000 0.898 100 K CB 1.723 34.225 32.500 0.004 0.000 1.057 100 K HN 0.479 nan 8.250 nan 0.000 0.447 101 V N 6.782 126.685 119.914 -0.018 0.000 2.288 101 V HA 0.087 4.207 4.120 0.000 0.000 0.266 101 V C 1.150 177.212 176.094 -0.053 0.000 1.048 101 V CA -0.398 61.885 62.300 -0.029 0.000 0.842 101 V CB 0.148 31.962 31.823 -0.015 0.000 1.064 101 V HN 0.620 nan 8.190 nan 0.000 0.472 102 L N 6.245 127.431 121.223 -0.062 0.000 1.948 102 L HA 0.065 4.405 4.340 0.000 0.000 0.212 102 L C 0.671 177.299 176.870 -0.402 0.000 1.074 102 L CA 2.042 56.768 54.840 -0.190 0.000 0.753 102 L CB -1.078 41.005 42.059 0.039 0.000 0.888 102 L HN 0.601 nan 8.230 nan 0.000 0.432 103 Y N -1.788 118.543 120.300 0.053 0.000 2.833 103 Y HA 0.566 5.116 4.550 0.000 0.000 0.319 103 Y C -0.189 175.803 175.900 0.152 0.000 1.254 103 Y CA -1.172 57.034 58.100 0.176 0.000 1.138 103 Y CB 1.118 39.788 38.460 0.350 0.000 1.352 103 Y HN -0.024 nan 8.280 nan 0.000 0.546 104 E N 0.617 121.186 120.200 0.616 0.000 2.347 104 E HA 0.414 4.764 4.350 0.000 0.000 0.285 104 E C -1.495 175.649 176.600 0.906 0.000 0.925 104 E CA -0.682 56.076 56.400 0.597 0.000 0.779 104 E CB 2.676 32.636 29.700 0.433 0.000 1.233 104 E HN 0.489 nan 8.360 nan 0.000 0.414 105 M N 1.772 121.930 119.600 0.930 0.000 2.792 105 M HA 0.422 4.902 4.480 0.000 0.000 0.294 105 M C -0.379 176.329 176.300 0.679 0.000 1.215 105 M CA 0.462 56.259 55.300 0.827 0.000 0.883 105 M CB 1.372 34.520 32.600 0.913 0.000 1.620 105 M HN 0.648 nan 8.290 nan 0.000 0.511 106 D N -1.235 119.512 120.400 0.577 0.000 2.029 106 D HA 0.142 4.782 4.640 0.000 0.000 0.060 106 D C 0.383 176.892 176.300 0.348 0.000 1.461 106 D CA 0.418 54.663 54.000 0.408 0.000 0.987 106 D CB -0.471 40.617 40.800 0.479 0.000 2.954 106 D HN 0.707 nan 8.370 nan 0.000 0.197 107 G N 1.253 110.212 108.800 0.266 0.000 3.180 107 G HA2 0.428 4.388 3.960 0.000 0.000 0.246 107 G HA3 0.428 4.388 3.960 0.000 0.000 0.246 107 G C -0.406 174.592 174.900 0.163 0.000 0.939 107 G CA 0.515 45.725 45.100 0.185 0.000 1.920 107 G HN 0.263 nan 8.290 nan 0.000 0.612 108 V N 0.263 120.310 119.914 0.221 0.000 3.098 108 V HA 0.377 4.497 4.120 0.000 0.000 0.294 108 V C -2.391 173.804 176.094 0.168 0.000 1.351 108 V CA -1.610 60.777 62.300 0.145 0.000 0.999 108 V CB 3.020 34.892 31.823 0.082 0.000 1.104 108 V HN 0.183 nan 8.190 nan 0.000 0.438 109 P HA 0.055 nan 4.420 nan 0.000 0.264 109 P C 0.721 177.977 177.300 -0.074 0.000 1.179 109 P CA 0.230 63.358 63.100 0.046 0.000 0.763 109 P CB 0.385 32.086 31.700 0.001 0.000 0.806 110 E N 2.389 122.563 120.200 -0.045 0.000 2.333 110 E HA -0.212 4.138 4.350 0.000 0.000 0.198 110 E C 0.417 176.846 176.600 -0.285 0.000 1.007 110 E CA 1.219 57.419 56.400 -0.332 0.000 0.845 110 E CB -0.237 29.535 29.700 0.118 0.000 0.766 110 E HN 0.413 nan 8.360 nan 0.000 0.507 111 E N 0.411 120.514 120.200 -0.162 0.000 2.474 111 E HA 0.072 4.422 4.350 0.000 0.000 0.194 111 E C 1.689 178.171 176.600 -0.198 0.000 1.041 111 E CA -0.023 56.281 56.400 -0.160 0.000 0.874 111 E CB 0.234 29.883 29.700 -0.084 0.000 0.914 111 E HN 0.263 nan 8.360 nan 0.000 0.498 112 L N 0.043 121.141 121.223 -0.208 0.000 2.269 112 L HA 0.218 4.558 4.340 0.000 0.000 0.200 112 L C 1.991 178.698 176.870 -0.272 0.000 1.069 112 L CA 1.269 55.992 54.840 -0.194 0.000 0.804 112 L CB -0.936 41.047 42.059 -0.126 0.000 0.987 112 L HN -0.002 nan 8.230 nan 0.000 0.468 113 A N 0.646 123.278 122.820 -0.313 0.000 1.873 113 A HA -0.303 4.017 4.320 0.000 0.000 0.218 113 A C 2.418 179.816 177.584 -0.311 0.000 1.193 113 A CA 2.247 54.116 52.037 -0.280 0.000 0.629 113 A CB -0.766 18.116 19.000 -0.197 0.000 0.826 113 A HN 0.470 nan 8.150 nan 0.000 0.447 114 R N -0.650 119.442 120.500 -0.681 0.000 2.094 114 R HA -0.138 4.202 4.340 0.000 0.000 0.239 114 R C 0.602 176.612 176.300 -0.484 0.000 1.137 114 R CA 1.491 56.900 56.100 -1.152 0.000 0.943 114 R CB -0.135 29.455 30.300 -1.183 0.000 0.850 114 R HN 0.357 nan 8.270 nan 0.000 0.433 115 E N -0.471 119.517 120.200 -0.352 0.000 1.972 115 E HA 0.119 4.469 4.350 0.000 0.000 0.292 115 E C -0.694 175.778 176.600 -0.215 0.000 1.193 115 E CA 0.323 56.588 56.400 -0.225 0.000 1.228 115 E CB 0.637 30.231 29.700 -0.177 0.000 1.167 115 E HN 0.449 nan 8.360 nan 0.000 0.479 116 A N 2.276 124.964 122.820 -0.220 0.000 1.595 116 A HA -0.021 4.299 4.320 0.000 0.000 0.199 116 A C 0.925 178.379 177.584 -0.215 0.000 1.987 116 A CA -0.198 51.682 52.037 -0.262 0.000 1.632 116 A CB -0.740 18.018 19.000 -0.402 0.000 1.535 116 A HN 0.250 nan 8.150 nan 0.000 0.299 117 F N 1.990 121.902 119.950 -0.063 0.000 2.365 117 F HA 0.054 4.581 4.527 0.000 0.000 0.300 117 F C 2.107 177.894 175.800 -0.023 0.000 1.090 117 F CA 1.678 59.675 58.000 -0.005 0.000 1.408 117 F CB 0.000 39.089 39.000 0.147 0.000 1.060 117 F HN 0.406 nan 8.300 nan 0.000 0.534 118 K N 0.878 121.333 120.400 0.092 0.000 2.001 118 K HA -0.121 4.199 4.320 0.000 0.000 0.208 118 K C 1.965 178.573 176.600 0.013 0.000 1.048 118 K CA 1.262 57.571 56.287 0.037 0.000 0.932 118 K CB -0.377 32.106 32.500 -0.027 0.000 0.715 118 K HN 0.239 nan 8.250 nan 0.000 0.437 119 L N 0.674 121.881 121.223 -0.027 0.000 2.265 119 L HA -0.138 4.202 4.340 0.000 0.000 0.215 119 L C 2.485 179.337 176.870 -0.031 0.000 1.117 119 L CA 0.875 55.692 54.840 -0.038 0.000 0.782 119 L CB -0.472 41.547 42.059 -0.066 0.000 0.914 119 L HN 0.340 nan 8.230 nan 0.000 0.441 120 A N 0.218 123.028 122.820 -0.018 0.000 1.844 120 A HA 0.072 4.392 4.320 0.000 0.000 0.212 120 A C 2.508 180.106 177.584 0.023 0.000 1.221 120 A CA 0.967 52.989 52.037 -0.026 0.000 0.607 120 A CB -0.790 18.185 19.000 -0.043 0.000 0.878 120 A HN 0.281 nan 8.150 nan 0.000 0.451 121 A N 0.012 122.880 122.820 0.081 0.000 2.139 121 A HA 0.114 4.434 4.320 0.000 0.000 0.221 121 A C 2.284 179.903 177.584 0.058 0.000 1.159 121 A CA 1.929 54.023 52.037 0.094 0.000 0.662 121 A CB -0.927 18.143 19.000 0.116 0.000 0.796 121 A HN 1.140 nan 8.150 nan 0.000 0.463 122 A N -0.094 122.747 122.820 0.035 0.000 1.986 122 A HA -0.191 4.129 4.320 0.000 0.000 0.220 122 A C 2.118 179.713 177.584 0.019 0.000 1.171 122 A CA 1.901 53.950 52.037 0.019 0.000 0.640 122 A CB -0.237 18.765 19.000 0.003 0.000 0.811 122 A HN 0.474 nan 8.150 nan 0.000 0.451 123 K N -0.093 120.319 120.400 0.021 0.000 2.017 123 K HA 0.178 4.498 4.320 0.000 0.000 0.207 123 K C 0.787 177.407 176.600 0.034 0.000 1.035 123 K CA 0.039 56.338 56.287 0.020 0.000 0.947 123 K CB -1.301 31.209 32.500 0.017 0.000 0.749 123 K HN 0.453 nan 8.250 nan 0.000 0.443 124 L N 3.369 124.627 121.223 0.058 0.000 2.837 124 L HA -0.128 4.212 4.340 0.000 0.000 0.300 124 L C -1.302 175.598 176.870 0.050 0.000 1.211 124 L CA -0.615 54.269 54.840 0.073 0.000 0.890 124 L CB -0.331 41.797 42.059 0.116 0.000 1.200 124 L HN 0.075 nan 8.230 nan 0.000 0.492 125 P HA -0.092 nan 4.420 nan 0.000 0.217 125 P C 0.213 177.531 177.300 0.031 0.000 1.150 125 P CA 0.902 64.017 63.100 0.025 0.000 0.832 125 P CB 0.231 31.940 31.700 0.015 0.000 0.787 126 I N -0.506 120.088 120.570 0.040 0.000 2.779 126 I HA 0.013 4.183 4.170 0.000 0.000 0.285 126 I C 0.569 176.714 176.117 0.046 0.000 1.134 126 I CA -0.258 61.067 61.300 0.041 0.000 1.398 126 I CB 0.072 38.099 38.000 0.044 0.000 1.404 126 I HN -0.258 nan 8.210 nan 0.000 0.587 127 K N 3.204 123.629 120.400 0.041 0.000 2.250 127 K HA 0.378 4.698 4.320 0.000 0.000 0.285 127 K C -0.135 176.495 176.600 0.051 0.000 1.097 127 K CA -0.543 55.770 56.287 0.043 0.000 0.913 127 K CB -0.245 32.276 32.500 0.035 0.000 1.179 127 K HN 0.718 nan 8.250 nan 0.000 0.462 128 T N -0.880 113.713 114.554 0.065 0.000 2.934 128 T HA 0.519 4.869 4.350 0.000 0.000 0.283 128 T C 0.089 174.838 174.700 0.082 0.000 1.005 128 T CA -0.788 61.356 62.100 0.072 0.000 1.041 128 T CB 1.766 70.690 68.868 0.094 0.000 1.042 128 T HN 0.402 nan 8.240 nan 0.000 0.505 129 T N 0.249 114.853 114.554 0.083 0.000 2.907 129 T HA 0.606 4.956 4.350 0.000 0.000 0.290 129 T C -1.429 173.369 174.700 0.163 0.000 1.066 129 T CA -0.787 61.381 62.100 0.113 0.000 1.012 129 T CB 0.994 69.911 68.868 0.082 0.000 1.184 129 T HN 0.524 nan 8.240 nan 0.000 0.522 130 F N 2.229 122.191 119.950 0.021 0.000 2.377 130 F HA 0.701 5.228 4.527 0.000 0.000 0.328 130 F C -0.209 175.612 175.800 0.035 0.000 1.094 130 F CA -0.231 57.785 58.000 0.026 0.000 1.093 130 F CB 0.854 39.894 39.000 0.067 0.000 1.214 130 F HN 0.379 nan 8.300 nan 0.000 0.518 131 V N 0.712 120.213 119.914 -0.687 0.000 3.069 131 V HA 0.720 4.840 4.120 0.000 0.000 0.312 131 V C -0.374 175.410 176.094 -0.516 0.000 1.369 131 V CA -0.376 61.667 62.300 -0.428 0.000 1.047 131 V CB 1.631 33.296 31.823 -0.263 0.000 1.098 131 V HN 0.937 nan 8.190 nan 0.000 0.473 132 T N -3.042 111.367 114.554 -0.242 0.000 2.654 132 T HA 0.454 4.804 4.350 0.000 0.000 0.289 132 T C 0.450 175.034 174.700 -0.193 0.000 1.062 132 T CA -0.134 61.875 62.100 -0.153 0.000 1.041 132 T CB 2.263 71.111 68.868 -0.034 0.000 1.417 132 T HN 0.644 nan 8.240 nan 0.000 0.510 133 K N 0.385 120.654 120.400 -0.219 0.000 1.980 133 K HA 0.114 4.434 4.320 0.000 0.000 0.208 133 K C -0.409 176.102 176.600 -0.149 0.000 1.043 133 K CA 1.447 57.606 56.287 -0.214 0.000 0.938 133 K CB -0.724 31.635 32.500 -0.234 0.000 0.724 133 K HN 0.878 nan 8.250 nan 0.000 0.438 134 T N -0.046 114.441 114.554 -0.112 0.000 0.547 134 T HA -0.092 4.258 4.350 0.000 0.000 0.773 134 T C 0.344 174.992 174.700 -0.088 0.000 0.992 134 T CA 0.292 62.342 62.100 -0.083 0.000 4.073 134 T CB -0.349 68.474 68.868 -0.075 0.000 2.301 134 T HN 0.102 nan 8.240 nan 0.000 0.397 135 V N 3.139 123.011 119.914 -0.070 0.000 3.510 135 V HA 0.296 4.416 4.120 0.000 0.000 0.270 135 V C 0.877 176.932 176.094 -0.065 0.000 1.201 135 V CA 1.370 63.628 62.300 -0.069 0.000 1.166 135 V CB -0.780 31.011 31.823 -0.054 0.000 0.825 135 V HN 0.831 nan 8.190 nan 0.000 0.484 136 M N 0.000 119.563 119.600 -0.061 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 136 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411