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 2w5p_1_C DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEXXK FFLISDNNRD KLYVNIRPTD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GIIGIYVDGQ QTNTPPGNYT LTLTGGYWAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.725 174.900 -0.292 0.000 0.946 0 G CA 0.000 44.816 45.100 -0.473 0.000 0.502 1 S N 0.601 115.871 115.700 -0.717 0.000 2.571 1 S HA 0.719 5.188 4.470 -0.002 0.000 0.284 1 S C -1.281 173.208 174.600 -0.185 0.000 1.128 1 S CA -0.616 57.425 58.200 -0.266 0.000 0.970 1 S CB 0.985 64.047 63.200 -0.230 0.000 1.039 1 S HN 0.898 nan 8.310 nan 0.000 0.485 2 F N 3.777 123.751 119.950 0.039 0.000 2.408 2 F HA 0.565 5.089 4.527 -0.004 0.000 0.344 2 F C 0.100 175.845 175.800 -0.092 0.000 1.112 2 F CA -0.101 57.965 58.000 0.110 0.000 1.096 2 F CB 1.243 40.377 39.000 0.223 0.000 1.129 2 F HN 0.391 nan 8.300 nan 0.000 0.486 3 T N 8.056 122.020 114.554 -0.984 0.000 2.770 3 T HA 0.316 4.664 4.350 -0.002 0.000 0.297 3 T C -2.666 171.272 174.700 -1.270 0.000 0.997 3 T CA -1.404 60.107 62.100 -0.982 0.000 0.949 3 T CB 0.997 69.148 68.868 -1.196 0.000 0.941 3 T HN 0.312 nan 8.240 nan 0.000 0.457 4 P HA 0.272 nan 4.420 nan 0.000 0.271 4 P C -0.458 176.696 177.300 -0.244 0.000 1.226 4 P CA -0.117 62.788 63.100 -0.325 0.000 0.765 4 P CB 0.568 32.311 31.700 0.071 0.000 0.835 5 S N 2.454 118.070 115.700 -0.142 0.000 2.548 5 S HA 0.595 5.064 4.470 -0.002 0.000 0.168 5 S C -0.453 174.193 174.600 0.076 0.000 1.068 5 S CA 0.223 58.414 58.200 -0.015 0.000 1.129 5 S CB -0.674 62.541 63.200 0.026 0.000 1.435 5 S HN 0.799 nan 8.310 nan 0.000 0.410 6 G N 1.790 110.641 108.800 0.085 0.000 2.350 6 G HA2 0.308 4.266 3.960 -0.002 0.000 0.282 6 G HA3 0.308 4.266 3.960 -0.002 0.000 0.282 6 G C -0.483 174.477 174.900 0.101 0.000 1.314 6 G CA 0.053 45.215 45.100 0.104 0.000 0.915 6 G HN 1.162 nan 8.290 nan 0.000 0.499 7 T N -1.962 112.652 114.554 0.100 0.000 2.902 7 T HA 0.693 5.042 4.350 -0.002 0.000 0.280 7 T C 0.032 174.787 174.700 0.093 0.000 0.992 7 T CA 0.050 62.200 62.100 0.084 0.000 1.015 7 T CB 1.733 70.641 68.868 0.065 0.000 1.044 7 T HN 0.752 nan 8.240 nan 0.000 0.520 8 T N 1.225 115.822 114.554 0.073 0.000 2.771 8 T HA 0.632 4.981 4.350 -0.002 0.000 0.281 8 T C 0.343 175.070 174.700 0.045 0.000 0.982 8 T CA -0.632 61.507 62.100 0.065 0.000 0.978 8 T CB 0.988 69.891 68.868 0.059 0.000 0.930 8 T HN 0.972 nan 8.240 nan 0.000 0.447 9 G N 1.599 110.422 108.800 0.037 0.000 2.415 9 G HA2 0.553 4.511 3.960 -0.002 0.000 0.327 9 G HA3 0.553 4.511 3.960 -0.002 0.000 0.327 9 G C -0.610 174.292 174.900 0.004 0.000 1.182 9 G CA -0.478 44.634 45.100 0.019 0.000 0.924 9 G HN 0.587 nan 8.290 nan 0.000 0.470 10 T N 1.742 116.296 114.554 0.000 0.000 2.791 10 T HA 0.431 4.780 4.350 -0.002 0.000 0.288 10 T C 0.083 174.775 174.700 -0.013 0.000 0.999 10 T CA -0.118 61.979 62.100 -0.005 0.000 0.952 10 T CB 1.147 70.016 68.868 0.002 0.000 0.938 10 T HN 0.373 nan 8.240 nan 0.000 0.444 11 T N 5.134 119.674 114.554 -0.024 0.000 2.743 11 T HA 0.341 4.690 4.350 -0.002 0.000 0.293 11 T C 0.106 174.800 174.700 -0.009 0.000 0.945 11 T CA -0.470 61.612 62.100 -0.030 0.000 1.030 11 T CB 0.374 69.208 68.868 -0.057 0.000 0.912 11 T HN 0.305 nan 8.240 nan 0.000 0.483 12 K N 2.610 123.008 120.400 -0.003 0.000 2.206 12 K HA 0.659 4.977 4.320 -0.002 0.000 0.264 12 K C -1.036 175.577 176.600 0.021 0.000 0.967 12 K CA -0.754 55.544 56.287 0.017 0.000 0.844 12 K CB 1.489 33.997 32.500 0.012 0.000 1.099 12 K HN 0.285 nan 8.250 nan 0.000 0.441 13 L N 1.529 122.786 121.223 0.057 0.000 2.385 13 L HA 0.482 4.821 4.340 -0.002 0.000 0.273 13 L C -1.148 175.788 176.870 0.110 0.000 0.990 13 L CA 0.037 54.908 54.840 0.052 0.000 0.821 13 L CB 2.301 44.372 42.059 0.020 0.000 1.279 13 L HN 0.551 nan 8.230 nan 0.000 0.412 14 T N 4.493 119.090 114.554 0.072 0.000 2.743 14 T HA 0.506 4.855 4.350 -0.002 0.000 0.292 14 T C -0.375 174.372 174.700 0.079 0.000 0.972 14 T CA -0.286 61.872 62.100 0.097 0.000 0.967 14 T CB 1.014 69.914 68.868 0.054 0.000 0.926 14 T HN 0.377 nan 8.240 nan 0.000 0.459 15 V N 5.053 125.047 119.914 0.132 0.000 2.432 15 V HA 0.562 4.681 4.120 -0.002 0.000 0.275 15 V C 0.882 177.015 176.094 0.065 0.000 1.043 15 V CA -0.480 61.851 62.300 0.052 0.000 0.925 15 V CB 1.194 33.007 31.823 -0.017 0.000 0.985 15 V HN 1.097 nan 8.190 nan 0.000 0.466 16 T N 1.813 116.385 114.554 0.029 0.000 2.883 16 T HA 0.619 4.967 4.350 -0.002 0.000 0.284 16 T C -0.332 174.378 174.700 0.017 0.000 1.041 16 T CA -0.885 61.231 62.100 0.026 0.000 1.007 16 T CB 2.134 71.012 68.868 0.018 0.000 1.220 16 T HN 0.462 nan 8.240 nan 0.000 0.552 17 E N 0.343 120.551 120.200 0.015 0.000 2.602 17 E HA 0.252 4.601 4.350 -0.002 0.000 0.255 17 E C 1.201 177.804 176.600 0.005 0.000 1.268 17 E CA -0.832 55.574 56.400 0.009 0.000 1.007 17 E CB 0.728 30.433 29.700 0.010 0.000 1.208 17 E HN 0.712 nan 8.360 nan 0.000 0.584 18 K N 0.378 120.780 120.400 0.003 0.000 2.009 18 K HA -0.125 4.194 4.320 -0.002 0.000 0.210 18 K C 0.836 177.437 176.600 0.002 0.000 1.049 18 K CA 0.858 57.146 56.287 0.002 0.000 0.929 18 K CB -0.238 32.263 32.500 0.001 0.000 0.714 18 K HN 0.473 nan 8.250 nan 0.000 0.440 19 C N 2.976 122.278 119.300 0.003 0.000 2.540 19 C HA 0.206 4.665 4.460 -0.002 0.000 0.377 19 C C -0.190 174.802 174.990 0.004 0.000 1.274 19 C CA -0.391 58.629 59.018 0.003 0.000 1.718 19 C CB -0.883 26.858 27.740 0.003 0.000 2.391 19 C HN 0.418 nan 8.230 nan 0.000 0.565 20 Q N 4.589 124.391 119.800 0.004 0.000 2.325 20 Q HA 0.588 4.927 4.340 -0.002 0.000 0.270 20 Q C -1.460 174.542 176.000 0.004 0.000 1.020 20 Q CA -0.456 55.349 55.803 0.005 0.000 0.785 20 Q CB 1.765 30.505 28.738 0.003 0.000 1.259 20 Q HN 0.711 nan 8.270 nan 0.000 0.452 21 V N 5.131 125.048 119.914 0.005 0.000 2.293 21 V HA 0.416 4.534 4.120 -0.002 0.000 0.275 21 V C -0.285 175.812 176.094 0.004 0.000 1.021 21 V CA -0.628 61.675 62.300 0.004 0.000 0.815 21 V CB 1.160 32.985 31.823 0.004 0.000 1.025 21 V HN 0.713 nan 8.190 nan 0.000 0.448 22 R N 3.218 123.720 120.500 0.003 0.000 2.340 22 R HA 0.631 4.969 4.340 -0.002 0.000 0.300 22 R C -0.887 175.414 176.300 0.002 0.000 1.069 22 R CA -0.276 55.825 56.100 0.003 0.000 0.984 22 R CB 1.444 31.745 30.300 0.001 0.000 1.003 22 R HN 0.510 nan 8.270 nan 0.000 0.459 23 V N 2.897 122.812 119.914 0.002 0.000 2.531 23 V HA 0.669 4.787 4.120 -0.002 0.000 0.301 23 V C 0.630 176.724 176.094 0.001 0.000 1.034 23 V CA -0.161 62.140 62.300 0.001 0.000 0.865 23 V CB 1.275 33.099 31.823 0.001 0.000 0.995 23 V HN 1.086 nan 8.190 nan 0.000 0.424 24 G N 5.021 113.821 108.800 -0.000 0.000 2.615 24 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.218 24 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.218 24 G C -0.627 174.273 174.900 -0.001 0.000 1.339 24 G CA -0.104 44.996 45.100 -0.000 0.000 0.884 24 G HN 1.056 nan 8.290 nan 0.000 0.559 25 D N -0.207 120.193 120.400 -0.001 0.000 2.368 25 D HA 0.444 5.083 4.640 -0.002 0.000 0.240 25 D C 0.869 177.168 176.300 -0.002 0.000 1.169 25 D CA -0.705 53.294 54.000 -0.002 0.000 0.906 25 D CB 0.544 41.343 40.800 -0.002 0.000 1.187 25 D HN 0.810 nan 8.370 nan 0.000 0.435 26 L N 1.293 122.515 121.223 -0.003 0.000 2.559 26 L HA 0.244 4.583 4.340 -0.002 0.000 0.282 26 L C 0.326 177.194 176.870 -0.004 0.000 1.232 26 L CA 1.082 55.920 54.840 -0.004 0.000 0.885 26 L CB -0.172 41.883 42.059 -0.005 0.000 1.131 26 L HN 0.862 nan 8.230 nan 0.000 0.498 27 T N 1.286 115.838 114.554 -0.004 0.000 2.816 27 T HA 0.550 4.899 4.350 -0.002 0.000 0.299 27 T C -0.695 174.001 174.700 -0.006 0.000 1.230 27 T CA -0.930 61.167 62.100 -0.005 0.000 1.007 27 T CB 0.725 69.593 68.868 -0.000 0.000 1.289 27 T HN 0.310 nan 8.240 nan 0.000 0.508 28 V N 1.466 121.375 119.914 -0.009 0.000 2.455 28 V HA 0.656 4.774 4.120 -0.002 0.000 0.273 28 V C 0.575 176.666 176.094 -0.006 0.000 1.045 28 V CA 0.002 62.293 62.300 -0.014 0.000 0.976 28 V CB 0.099 31.906 31.823 -0.027 0.000 0.993 28 V HN 1.277 nan 8.190 nan 0.000 0.475 29 A N 5.643 128.458 122.820 -0.008 0.000 2.475 29 A HA 0.913 5.231 4.320 -0.002 0.000 0.301 29 A C -0.713 176.864 177.584 -0.012 0.000 1.059 29 A CA -0.883 51.153 52.037 -0.002 0.000 0.710 29 A CB 1.814 20.817 19.000 0.005 0.000 1.288 29 A HN 0.731 nan 8.150 nan 0.000 0.408 30 K N 0.478 120.869 120.400 -0.015 0.000 2.464 30 K HA 0.588 4.906 4.320 -0.002 0.000 0.253 30 K C -0.054 176.534 176.600 -0.019 0.000 0.933 30 K CA -0.411 55.862 56.287 -0.023 0.000 0.801 30 K CB 2.117 34.593 32.500 -0.040 0.000 1.271 30 K HN 0.903 nan 8.250 nan 0.000 0.430 31 T N -0.909 113.636 114.554 -0.015 0.000 2.860 31 T HA 0.098 4.447 4.350 -0.002 0.000 0.299 31 T C 1.183 175.871 174.700 -0.021 0.000 1.045 31 T CA -0.294 61.799 62.100 -0.011 0.000 1.071 31 T CB 0.791 69.655 68.868 -0.007 0.000 0.985 31 T HN 0.752 nan 8.240 nan 0.000 0.537 32 R N 1.119 121.609 120.500 -0.018 0.000 2.115 32 R HA 0.029 4.368 4.340 -0.002 0.000 0.230 32 R C 2.390 178.677 176.300 -0.022 0.000 1.111 32 R CA 1.263 57.347 56.100 -0.027 0.000 0.976 32 R CB -1.239 29.051 30.300 -0.017 0.000 0.870 32 R HN 0.741 nan 8.270 nan 0.000 0.445 33 G N 1.205 109.997 108.800 -0.013 0.000 2.498 33 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.219 33 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.219 33 G C 1.234 176.127 174.900 -0.011 0.000 1.119 33 G CA 0.119 45.213 45.100 -0.009 0.000 0.766 33 G HN 0.401 nan 8.290 nan 0.000 0.552 34 Q N -0.577 119.214 119.800 -0.015 0.000 2.451 34 Q HA 0.213 4.552 4.340 -0.002 0.000 0.206 34 Q C 0.873 176.863 176.000 -0.017 0.000 0.947 34 Q CA -0.029 55.765 55.803 -0.014 0.000 0.937 34 Q CB 0.089 28.817 28.738 -0.017 0.000 1.025 34 Q HN 0.422 nan 8.270 nan 0.000 0.511 35 L N 2.253 123.461 121.223 -0.025 0.000 2.727 35 L HA 0.132 4.471 4.340 -0.002 0.000 0.237 35 L C 0.517 177.382 176.870 -0.009 0.000 1.370 35 L CA -0.467 54.357 54.840 -0.027 0.000 1.248 35 L CB -0.828 41.199 42.059 -0.054 0.000 1.556 35 L HN 0.066 nan 8.230 nan 0.000 0.420 36 T N -4.418 110.137 114.554 0.001 0.000 2.849 36 T HA 0.168 4.516 4.350 -0.002 0.000 0.284 36 T C 0.048 174.759 174.700 0.019 0.000 1.004 36 T CA -0.883 61.221 62.100 0.008 0.000 1.021 36 T CB 1.568 70.441 68.868 0.008 0.000 1.013 36 T HN 0.159 nan 8.240 nan 0.000 0.527 37 D N 0.415 120.826 120.400 0.019 0.000 2.493 37 D HA 0.339 4.977 4.640 -0.002 0.000 0.240 37 D C 1.221 177.542 176.300 0.034 0.000 1.142 37 D CA 1.321 55.337 54.000 0.026 0.000 0.872 37 D CB -0.068 40.740 40.800 0.014 0.000 1.173 37 D HN 1.103 nan 8.370 nan 0.000 0.467 38 A N 2.151 125.004 122.820 0.056 0.000 3.383 38 A HA -0.156 4.163 4.320 -0.002 0.000 0.264 38 A C 0.956 178.633 177.584 0.154 0.000 1.154 38 A CA 1.004 53.088 52.037 0.078 0.000 1.179 38 A CB -2.339 16.663 19.000 0.003 0.000 1.133 38 A HN 1.283 nan 8.150 nan 0.000 0.933 39 A N 0.681 123.564 122.820 0.106 0.000 2.520 39 A HA 0.514 4.832 4.320 -0.002 0.000 0.245 39 A C -1.493 176.150 177.584 0.099 0.000 1.072 39 A CA -0.137 51.953 52.037 0.088 0.000 0.761 39 A CB -0.193 18.826 19.000 0.032 0.000 1.004 39 A HN 0.500 nan 8.150 nan 0.000 0.499 40 P HA 0.160 nan 4.420 nan 0.000 0.276 40 P C 0.284 177.491 177.300 -0.155 0.000 1.230 40 P CA -0.188 62.834 63.100 -0.131 0.000 0.776 40 P CB 0.909 32.565 31.700 -0.074 0.000 0.888 41 I N 1.036 121.457 120.570 -0.248 0.000 2.947 41 I HA 0.336 4.504 4.170 -0.002 0.000 0.263 41 I C 1.351 177.366 176.117 -0.169 0.000 1.130 41 I CA 0.989 62.187 61.300 -0.171 0.000 1.448 41 I CB -0.773 37.132 38.000 -0.159 0.000 1.222 41 I HN 0.542 nan 8.210 nan 0.000 0.453 42 G N 1.512 110.172 108.800 -0.233 0.000 2.338 42 G HA2 0.445 4.404 3.960 -0.002 0.000 0.295 42 G HA3 0.445 4.404 3.960 -0.002 0.000 0.295 42 G C -3.227 171.551 174.900 -0.205 0.000 1.461 42 G CA -0.451 44.542 45.100 -0.178 0.000 0.817 42 G HN -0.184 nan 8.290 nan 0.000 0.556 43 P HA 0.700 nan 4.420 nan 0.000 0.289 43 P C -1.027 176.218 177.300 -0.092 0.000 1.293 43 P CA -0.844 62.185 63.100 -0.120 0.000 0.897 43 P CB 2.553 34.207 31.700 -0.076 0.000 1.166 44 V N 1.065 120.934 119.914 -0.076 0.000 2.443 44 V HA 0.291 4.410 4.120 -0.002 0.000 0.293 44 V C 0.566 176.654 176.094 -0.011 0.000 1.021 44 V CA -0.528 61.743 62.300 -0.049 0.000 0.848 44 V CB 1.333 33.115 31.823 -0.069 0.000 0.998 44 V HN 0.739 nan 8.190 nan 0.000 0.424 45 T N 2.564 117.114 114.554 -0.008 0.000 2.907 45 T HA 0.654 5.003 4.350 -0.002 0.000 0.298 45 T C -0.407 174.312 174.700 0.031 0.000 1.017 45 T CA -0.449 61.648 62.100 -0.006 0.000 1.118 45 T CB 1.415 70.271 68.868 -0.020 0.000 0.948 45 T HN 0.359 nan 8.240 nan 0.000 0.531 46 V N 2.970 122.903 119.914 0.031 0.000 2.686 46 V HA 0.634 4.753 4.120 -0.002 0.000 0.306 46 V C -0.786 175.324 176.094 0.026 0.000 1.065 46 V CA -0.816 61.554 62.300 0.117 0.000 0.894 46 V CB 1.919 33.959 31.823 0.362 0.000 1.004 46 V HN 0.999 nan 8.190 nan 0.000 0.424 47 Q N 2.990 122.835 119.800 0.075 0.000 2.295 47 Q HA 0.745 5.084 4.340 -0.002 0.000 0.259 47 Q C -0.780 175.281 176.000 0.102 0.000 0.966 47 Q CA -0.055 55.770 55.803 0.037 0.000 0.763 47 Q CB 1.877 30.613 28.738 -0.004 0.000 1.283 47 Q HN 1.073 nan 8.270 nan 0.000 0.445 48 A N 4.360 127.263 122.820 0.138 0.000 2.304 48 A HA 0.861 5.179 4.320 -0.002 0.000 0.301 48 A C -1.068 176.567 177.584 0.085 0.000 1.132 48 A CA -0.387 51.737 52.037 0.145 0.000 0.819 48 A CB 0.603 19.724 19.000 0.202 0.000 1.094 48 A HN 0.718 nan 8.150 nan 0.000 0.492 49 L N 0.918 122.183 121.223 0.070 0.000 2.431 49 L HA 0.618 4.957 4.340 -0.002 0.000 0.266 49 L C 0.982 177.869 176.870 0.028 0.000 0.978 49 L CA -0.079 54.785 54.840 0.040 0.000 0.822 49 L CB 2.119 44.198 42.059 0.033 0.000 1.310 49 L HN 1.255 nan 8.230 nan 0.000 0.409 50 G N 1.226 110.031 108.800 0.008 0.000 2.153 50 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.252 50 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.252 50 G C 0.275 175.148 174.900 -0.045 0.000 0.994 50 G CA 0.280 45.371 45.100 -0.016 0.000 0.698 50 G HN 0.661 nan 8.290 nan 0.000 0.521 51 C N 0.528 119.810 119.300 -0.029 0.000 2.647 51 C HA 0.324 4.783 4.460 -0.002 0.000 0.296 51 C C 1.760 176.721 174.990 -0.049 0.000 1.403 51 C CA -0.245 58.735 59.018 -0.063 0.000 1.781 51 C CB -0.409 27.327 27.740 -0.006 0.000 2.464 51 C HN 0.452 nan 8.230 nan 0.000 0.559 52 D N 2.149 122.526 120.400 -0.039 0.000 2.221 52 D HA -0.090 4.548 4.640 -0.002 0.000 0.204 52 D C 1.871 178.145 176.300 -0.044 0.000 0.982 52 D CA 1.469 55.453 54.000 -0.027 0.000 0.857 52 D CB 0.044 40.831 40.800 -0.021 0.000 0.934 52 D HN 0.569 nan 8.370 nan 0.000 0.475 53 A N -0.302 122.474 122.820 -0.074 0.000 2.465 53 A HA 0.187 4.505 4.320 -0.002 0.000 0.255 53 A C 0.560 178.073 177.584 -0.118 0.000 1.274 53 A CA -0.168 51.818 52.037 -0.086 0.000 0.920 53 A CB 0.389 19.335 19.000 -0.091 0.000 1.033 53 A HN -0.104 nan 8.150 nan 0.000 0.516 54 R N -0.250 120.173 120.500 -0.128 0.000 2.854 54 R HA 0.445 4.783 4.340 -0.002 0.000 0.271 54 R C -1.073 175.195 176.300 -0.053 0.000 0.994 54 R CA -0.547 55.462 56.100 -0.151 0.000 0.945 54 R CB 0.833 30.916 30.300 -0.363 0.000 1.194 54 R HN 0.347 nan 8.270 nan 0.000 0.476 55 Q N 1.026 120.834 119.800 0.013 0.000 2.349 55 Q HA 0.279 4.618 4.340 -0.002 0.000 0.254 55 Q C -0.212 175.857 176.000 0.114 0.000 0.980 55 Q CA -0.500 55.327 55.803 0.041 0.000 0.924 55 Q CB 1.783 30.584 28.738 0.106 0.000 1.209 55 Q HN 0.221 nan 8.270 nan 0.000 0.445 56 V N 2.171 122.103 119.914 0.030 0.000 2.763 56 V HA 0.359 4.478 4.120 -0.002 0.000 0.306 56 V C 0.202 176.406 176.094 0.184 0.000 1.059 56 V CA 0.342 62.726 62.300 0.140 0.000 1.138 56 V CB 0.883 32.810 31.823 0.174 0.000 0.940 56 V HN 0.884 nan 8.190 nan 0.000 0.489 57 A N 5.610 128.670 122.820 0.399 0.000 2.594 57 A HA 0.873 5.192 4.320 -0.002 0.000 0.291 57 A C -1.759 176.185 177.584 0.601 0.000 1.105 57 A CA -0.617 51.745 52.037 0.541 0.000 0.694 57 A CB 1.650 21.045 19.000 0.659 0.000 1.291 57 A HN 0.539 nan 8.150 nan 0.000 0.410 58 L N 0.898 122.401 121.223 0.467 0.000 2.385 58 L HA 0.599 4.937 4.340 -0.002 0.000 0.273 58 L C -0.196 176.641 176.870 -0.055 0.000 0.990 58 L CA -0.353 54.643 54.840 0.260 0.000 0.821 58 L CB 1.564 43.733 42.059 0.183 0.000 1.279 58 L HN 0.919 nan 8.230 nan 0.000 0.412 59 K N 1.734 121.939 120.400 -0.325 0.000 2.274 59 K HA 0.777 5.096 4.320 -0.002 0.000 0.262 59 K C -0.406 176.065 176.600 -0.215 0.000 0.961 59 K CA -0.399 55.555 56.287 -0.555 0.000 0.833 59 K CB 2.004 33.792 32.500 -1.186 0.000 1.102 59 K HN 0.775 nan 8.250 nan 0.000 0.436 60 A N 3.527 126.276 122.820 -0.119 0.000 2.322 60 A HA 0.223 4.542 4.320 -0.002 0.000 0.269 60 A C -0.550 177.115 177.584 0.135 0.000 1.094 60 A CA -0.460 51.604 52.037 0.044 0.000 0.807 60 A CB 0.302 19.455 19.000 0.254 0.000 1.047 60 A HN 0.838 nan 8.150 nan 0.000 0.487 61 D N 0.446 120.920 120.400 0.124 0.000 2.378 61 D HA 0.196 4.835 4.640 -0.002 0.000 0.238 61 D C 1.465 177.888 176.300 0.205 0.000 1.180 61 D CA 0.742 54.820 54.000 0.129 0.000 0.895 61 D CB 0.596 41.427 40.800 0.052 0.000 1.192 61 D HN 0.527 nan 8.370 nan 0.000 0.438 62 T N 0.132 114.758 114.554 0.119 0.000 2.737 62 T HA -0.164 4.185 4.350 -0.002 0.000 0.269 62 T C 0.709 175.223 174.700 -0.310 0.000 1.040 62 T CA 1.067 63.100 62.100 -0.112 0.000 1.142 62 T CB -0.062 68.766 68.868 -0.067 0.000 0.861 62 T HN 0.371 nan 8.240 nan 0.000 0.456 63 D N 1.058 121.383 120.400 -0.127 0.000 2.352 63 D HA 0.137 4.776 4.640 -0.002 0.000 0.236 63 D C 0.598 176.789 176.300 -0.181 0.000 1.148 63 D CA 0.191 54.147 54.000 -0.072 0.000 0.844 63 D CB -0.243 40.565 40.800 0.013 0.000 0.933 63 D HN 0.492 nan 8.370 nan 0.000 0.507 64 N N -0.384 118.068 118.700 -0.413 0.000 2.194 64 N HA 0.120 4.859 4.740 -0.002 0.000 0.231 64 N C -0.711 174.245 175.510 -0.924 0.000 1.247 64 N CA -0.303 52.315 53.050 -0.721 0.000 0.884 64 N CB 0.896 39.275 38.487 -0.180 0.000 1.146 64 N HN 0.044 nan 8.380 nan 0.000 0.516 65 F N -0.043 119.349 119.950 -0.930 0.000 2.628 65 F HA 0.526 5.051 4.527 -0.003 0.000 0.309 65 F C -0.724 175.070 175.800 -0.009 0.000 1.108 65 F CA -1.296 56.393 58.000 -0.518 0.000 0.971 65 F CB 1.028 39.773 39.000 -0.426 0.000 1.279 65 F HN -0.144 nan 8.300 nan 0.000 0.441 70 F N 3.306 123.372 119.950 0.194 0.000 2.377 70 F HA 0.622 5.149 4.527 0.000 0.000 0.328 70 F C 0.284 176.171 175.800 0.145 0.000 1.094 70 F CA -0.259 57.767 58.000 0.043 0.000 1.093 70 F CB 0.778 39.731 39.000 -0.079 0.000 1.214 70 F HN 0.367 nan 8.300 nan 0.000 0.518 71 F N 0.044 120.109 119.950 0.191 0.000 2.665 71 F HA 0.661 5.186 4.527 -0.002 0.000 0.308 71 F C -2.063 173.729 175.800 -0.013 0.000 1.112 71 F CA -1.619 56.355 58.000 -0.044 0.000 0.972 71 F CB 0.415 39.159 39.000 -0.428 0.000 1.295 71 F HN 0.100 nan 8.300 nan 0.000 0.440 72 L N 3.074 124.403 121.223 0.178 0.000 2.395 72 L HA 0.536 4.874 4.340 -0.002 0.000 0.269 72 L C -0.339 176.728 176.870 0.328 0.000 1.133 72 L CA -0.254 54.692 54.840 0.177 0.000 0.812 72 L CB 1.163 43.315 42.059 0.155 0.000 1.125 72 L HN 0.720 nan 8.230 nan 0.000 0.452 73 I N 0.931 121.651 120.570 0.250 0.000 2.441 73 I HA 0.375 4.544 4.170 -0.002 0.000 0.295 73 I C 0.330 176.442 176.117 -0.009 0.000 0.994 73 I CA 0.162 61.579 61.300 0.196 0.000 1.144 73 I CB 1.815 39.924 38.000 0.182 0.000 1.314 73 I HN 0.609 nan 8.210 nan 0.000 0.445 74 S N 3.866 119.421 115.700 -0.241 0.000 2.576 74 S HA 0.041 4.510 4.470 -0.002 0.000 0.272 74 S C 0.869 175.277 174.600 -0.319 0.000 1.352 74 S CA -0.046 57.739 58.200 -0.691 0.000 1.021 74 S CB 0.511 63.274 63.200 -0.727 0.000 0.887 74 S HN 0.732 nan 8.310 nan 0.000 0.542 75 D N 1.410 121.630 120.400 -0.300 0.000 2.144 75 D HA -0.066 4.573 4.640 -0.002 0.000 0.199 75 D C 0.911 177.136 176.300 -0.124 0.000 0.984 75 D CA 0.810 54.716 54.000 -0.157 0.000 0.834 75 D CB -0.373 40.351 40.800 -0.126 0.000 0.955 75 D HN 0.708 nan 8.370 nan 0.000 0.465 76 N N 1.071 119.682 118.700 -0.149 0.000 2.482 76 N HA -0.082 4.657 4.740 -0.002 0.000 0.260 76 N C -0.510 174.939 175.510 -0.101 0.000 1.236 76 N CA 0.156 53.143 53.050 -0.104 0.000 0.938 76 N CB 0.602 39.027 38.487 -0.104 0.000 1.128 76 N HN -0.206 nan 8.380 nan 0.000 0.448 77 N N 0.789 119.450 118.700 -0.065 0.000 2.839 77 N HA 0.192 4.930 4.740 -0.002 0.000 0.314 77 N C 0.433 175.918 175.510 -0.043 0.000 1.449 77 N CA -0.325 52.693 53.050 -0.052 0.000 1.050 77 N CB 0.364 38.832 38.487 -0.032 0.000 1.364 77 N HN 0.577 nan 8.380 nan 0.000 0.512 78 R N -0.728 119.739 120.500 -0.056 0.000 2.411 78 R HA 0.202 4.541 4.340 -0.002 0.000 0.176 78 R C -0.623 175.647 176.300 -0.050 0.000 1.072 78 R CA -0.075 55.997 56.100 -0.047 0.000 1.132 78 R CB 0.387 30.664 30.300 -0.037 0.000 1.203 78 R HN 0.212 nan 8.270 nan 0.000 0.537 79 D N 2.480 122.863 120.400 -0.028 0.000 2.455 79 D HA 0.072 4.711 4.640 -0.002 0.000 0.241 79 D C -0.610 175.753 176.300 0.106 0.000 1.138 79 D CA 0.969 55.003 54.000 0.057 0.000 0.877 79 D CB 1.081 41.968 40.800 0.145 0.000 1.187 79 D HN 0.093 nan 8.370 nan 0.000 0.451 80 K N 1.057 121.469 120.400 0.020 0.000 2.371 80 K HA 0.499 4.818 4.320 -0.002 0.000 0.251 80 K C -0.947 175.550 176.600 -0.172 0.000 0.934 80 K CA -1.028 55.164 56.287 -0.158 0.000 0.798 80 K CB 2.272 34.320 32.500 -0.752 0.000 1.204 80 K HN 0.128 nan 8.250 nan 0.000 0.427 81 L N 3.459 124.596 121.223 -0.144 0.000 2.324 81 L HA 0.373 4.711 4.340 -0.002 0.000 0.274 81 L C -1.502 175.305 176.870 -0.104 0.000 1.012 81 L CA -0.339 54.404 54.840 -0.161 0.000 0.859 81 L CB 0.201 42.106 42.059 -0.256 0.000 1.224 81 L HN 0.459 nan 8.230 nan 0.000 0.429 82 Y N 4.225 124.578 120.300 0.088 0.000 2.511 82 Y HA 0.461 5.011 4.550 -0.001 0.000 0.332 82 Y C 0.679 176.645 175.900 0.109 0.000 1.177 82 Y CA 0.395 58.585 58.100 0.150 0.000 1.422 82 Y CB 0.921 39.439 38.460 0.096 0.000 1.271 82 Y HN 0.512 nan 8.280 nan 0.000 0.550 83 V N 0.177 120.252 119.914 0.268 0.000 3.159 83 V HA 0.625 4.744 4.120 -0.002 0.000 0.308 83 V C -1.096 175.102 176.094 0.173 0.000 1.190 83 V CA -1.175 61.222 62.300 0.161 0.000 1.037 83 V CB 2.460 34.316 31.823 0.055 0.000 1.060 83 V HN 0.691 nan 8.190 nan 0.000 0.437 84 N N 1.910 120.677 118.700 0.112 0.000 2.361 84 N HA 0.687 5.426 4.740 -0.002 0.000 0.302 84 N C -0.864 174.621 175.510 -0.042 0.000 1.074 84 N CA -0.324 52.765 53.050 0.065 0.000 0.850 84 N CB 2.222 40.752 38.487 0.071 0.000 1.228 84 N HN 1.018 nan 8.380 nan 0.000 0.491 85 I N -1.275 119.119 120.570 -0.293 0.000 2.474 85 I HA 0.666 4.835 4.170 -0.002 0.000 0.294 85 I C -0.373 175.440 176.117 -0.506 0.000 1.005 85 I CA -0.819 60.182 61.300 -0.498 0.000 1.113 85 I CB 2.124 39.565 38.000 -0.932 0.000 1.289 85 I HN 0.314 nan 8.210 nan 0.000 0.436 86 R N 6.833 127.208 120.500 -0.207 0.000 2.584 86 R HA 0.547 4.886 4.340 -0.002 0.000 0.276 86 R C -3.071 173.206 176.300 -0.039 0.000 1.046 86 R CA -1.470 54.584 56.100 -0.077 0.000 0.906 86 R CB 2.856 33.141 30.300 -0.025 0.000 1.215 86 R HN 0.474 nan 8.270 nan 0.000 0.449 87 P HA 0.033 nan 4.420 nan 0.000 0.275 87 P C 0.511 177.900 177.300 0.148 0.000 1.227 87 P CA -0.094 63.021 63.100 0.025 0.000 0.781 87 P CB 1.446 33.097 31.700 -0.081 0.000 0.906 88 T N -1.201 113.475 114.554 0.204 0.000 2.915 88 T HA -0.176 4.173 4.350 -0.002 0.000 0.269 88 T C 1.051 175.849 174.700 0.163 0.000 1.071 88 T CA 1.407 63.605 62.100 0.162 0.000 1.132 88 T CB -0.876 68.072 68.868 0.134 0.000 0.878 88 T HN 0.434 nan 8.240 nan 0.000 0.479 89 D N 1.464 122.010 120.400 0.244 0.000 2.363 89 D HA -0.056 4.582 4.640 -0.002 0.000 0.226 89 D C 0.490 176.906 176.300 0.194 0.000 1.020 89 D CA 0.021 54.160 54.000 0.231 0.000 0.892 89 D CB -0.896 40.103 40.800 0.331 0.000 0.900 89 D HN 0.373 nan 8.370 nan 0.000 0.531 90 N N 0.015 118.815 118.700 0.166 0.000 2.741 90 N HA -0.177 4.561 4.740 -0.002 0.000 0.251 90 N C -0.486 175.109 175.510 0.140 0.000 1.112 90 N CA 1.054 54.176 53.050 0.120 0.000 0.750 90 N CB -2.054 36.479 38.487 0.077 0.000 1.119 90 N HN 0.558 nan 8.380 nan 0.000 0.561 91 S N -0.731 115.093 115.700 0.207 0.000 2.589 91 S HA 0.526 4.994 4.470 -0.002 0.000 0.265 91 S C 0.700 175.419 174.600 0.198 0.000 1.342 91 S CA -0.204 58.103 58.200 0.178 0.000 1.005 91 S CB 1.746 65.054 63.200 0.180 0.000 0.909 91 S HN 0.456 nan 8.310 nan 0.000 0.555 92 A N 1.585 124.427 122.820 0.036 0.000 2.309 92 A HA 0.581 4.899 4.320 -0.002 0.000 0.290 92 A C -0.841 176.643 177.584 -0.166 0.000 1.206 92 A CA -0.698 51.333 52.037 -0.012 0.000 0.850 92 A CB -0.393 18.565 19.000 -0.070 0.000 1.118 92 A HN 0.735 nan 8.150 nan 0.000 0.523 93 W N 0.345 121.397 121.300 -0.413 0.000 2.975 93 W HA 0.682 5.340 4.660 -0.002 0.000 0.342 93 W C -0.101 175.996 176.519 -0.704 0.000 1.168 93 W CA -0.173 56.725 57.345 -0.745 0.000 1.141 93 W CB 1.814 30.476 29.460 -1.329 0.000 1.445 93 W HN 0.557 nan 8.180 nan 0.000 0.560 94 T N 0.649 114.732 114.554 -0.786 0.000 2.906 94 T HA 0.578 4.927 4.350 -0.002 0.000 0.295 94 T C -0.901 173.417 174.700 -0.636 0.000 1.061 94 T CA -0.685 60.981 62.100 -0.723 0.000 1.000 94 T CB 1.699 69.988 68.868 -0.966 0.000 1.103 94 T HN 0.165 nan 8.240 nan 0.000 0.486 95 T N 2.571 117.008 114.554 -0.195 0.000 2.771 95 T HA 0.463 4.812 4.350 -0.002 0.000 0.281 95 T C -0.933 173.720 174.700 -0.079 0.000 0.982 95 T CA -0.545 61.573 62.100 0.031 0.000 0.978 95 T CB 0.785 69.768 68.868 0.192 0.000 0.930 95 T HN 0.487 nan 8.240 nan 0.000 0.447 96 D N 3.396 123.752 120.400 -0.073 0.000 2.389 96 D HA 0.189 4.827 4.640 -0.002 0.000 0.256 96 D C 0.085 176.342 176.300 -0.072 0.000 1.239 96 D CA -0.498 53.484 54.000 -0.031 0.000 0.925 96 D CB 0.309 41.119 40.800 0.017 0.000 1.145 96 D HN 0.532 nan 8.370 nan 0.000 0.542 97 N N 3.108 121.751 118.700 -0.095 0.000 2.669 97 N HA -0.248 4.490 4.740 -0.002 0.000 0.266 97 N C 0.957 176.133 175.510 -0.557 0.000 1.024 97 N CA 1.949 54.922 53.050 -0.127 0.000 0.766 97 N CB -0.925 37.584 38.487 0.037 0.000 0.898 97 N HN 0.799 nan 8.380 nan 0.000 0.548 98 G N -2.050 106.183 108.800 -0.946 0.000 2.217 98 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.246 98 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.246 98 G C 0.019 174.599 174.900 -0.533 0.000 0.990 98 G CA 0.163 44.289 45.100 -1.624 0.000 0.627 98 G HN 0.790 nan 8.290 nan 0.000 0.522 99 V N 1.093 120.843 119.914 -0.273 0.000 2.427 99 V HA 0.704 4.823 4.120 -0.002 0.000 0.286 99 V C -0.469 175.728 176.094 0.172 0.000 1.034 99 V CA -0.681 61.567 62.300 -0.087 0.000 0.893 99 V CB 1.593 33.352 31.823 -0.107 0.000 0.982 99 V HN 0.326 nan 8.190 nan 0.000 0.452 100 F N 7.540 127.517 119.950 0.044 0.000 2.382 100 F HA 0.659 5.184 4.527 -0.003 0.000 0.361 100 F C -0.510 175.433 175.800 0.239 0.000 1.109 100 F CA -1.257 56.776 58.000 0.055 0.000 1.031 100 F CB 0.808 39.753 39.000 -0.091 0.000 1.234 100 F HN 0.561 nan 8.300 nan 0.000 0.445 101 Y N 2.833 123.015 120.300 -0.196 0.000 2.524 101 Y HA 0.604 5.152 4.550 -0.003 0.000 0.344 101 Y C -0.796 174.759 175.900 -0.575 0.000 1.012 101 Y CA -1.635 56.327 58.100 -0.230 0.000 1.068 101 Y CB 0.980 39.260 38.460 -0.300 0.000 1.249 101 Y HN 0.484 nan 8.280 nan 0.000 0.468 102 K N 2.025 121.896 120.400 -0.881 0.000 2.276 102 K HA 0.173 4.491 4.320 -0.002 0.000 0.283 102 K C 0.188 176.455 176.600 -0.555 0.000 1.044 102 K CA -0.330 55.065 56.287 -1.487 0.000 0.944 102 K CB 0.567 31.957 32.500 -1.849 0.000 1.012 102 K HN 0.848 nan 8.250 nan 0.000 0.472 103 N N 2.131 120.524 118.700 -0.512 0.000 2.443 103 N HA -0.092 4.647 4.740 -0.002 0.000 0.184 103 N C -0.667 174.778 175.510 -0.108 0.000 1.037 103 N CA 1.071 54.009 53.050 -0.188 0.000 0.896 103 N CB 0.116 38.492 38.487 -0.185 0.000 0.959 103 N HN 0.560 nan 8.380 nan 0.000 0.442 104 D N -0.912 119.376 120.400 -0.187 0.000 2.490 104 D HA 0.197 4.836 4.640 -0.002 0.000 0.232 104 D C 0.014 176.245 176.300 -0.115 0.000 1.053 104 D CA -0.649 53.285 54.000 -0.111 0.000 0.914 104 D CB 2.846 43.585 40.800 -0.102 0.000 1.431 104 D HN -0.150 nan 8.370 nan 0.000 0.483 105 V N -1.584 118.292 119.914 -0.063 0.000 3.051 105 V HA 0.826 4.945 4.120 -0.002 0.000 0.306 105 V C 0.465 176.538 176.094 -0.035 0.000 1.083 105 V CA 0.092 62.361 62.300 -0.051 0.000 1.104 105 V CB 0.689 32.485 31.823 -0.044 0.000 1.027 105 V HN 0.872 nan 8.190 nan 0.000 0.483 106 G N 1.705 110.497 108.800 -0.013 0.000 2.312 106 G HA2 0.169 4.128 3.960 -0.002 0.000 0.347 106 G HA3 0.169 4.128 3.960 -0.002 0.000 0.347 106 G C -0.530 174.418 174.900 0.080 0.000 1.564 106 G CA -0.316 44.802 45.100 0.030 0.000 0.981 106 G HN 1.169 nan 8.290 nan 0.000 0.678 107 S N 0.836 116.587 115.700 0.086 0.000 4.183 107 S HA 0.216 4.685 4.470 -0.002 0.000 0.195 107 S C 0.171 174.876 174.600 0.174 0.000 1.421 107 S CA -0.287 57.980 58.200 0.112 0.000 0.920 107 S CB -0.432 62.804 63.200 0.059 0.000 1.525 107 S HN 0.550 nan 8.310 nan 0.000 0.447 108 W N 2.387 123.715 121.300 0.047 0.000 2.193 108 W HA 0.443 5.103 4.660 0.001 0.000 0.338 108 W C 0.493 177.084 176.519 0.120 0.000 1.310 108 W CA 0.140 57.539 57.345 0.090 0.000 1.243 108 W CB 0.353 29.890 29.460 0.128 0.000 1.165 108 W HN 0.399 nan 8.180 nan 0.000 0.566 109 G N 2.553 110.979 108.800 -0.623 0.000 2.542 109 G HA2 0.732 4.691 3.960 -0.002 0.000 0.311 109 G HA3 0.732 4.691 3.960 -0.002 0.000 0.311 109 G C -0.757 173.284 174.900 -1.432 0.000 1.298 109 G CA -0.121 44.561 45.100 -0.698 0.000 0.973 109 G HN 1.109 nan 8.290 nan 0.000 0.487 110 G N -0.240 107.835 108.800 -1.209 0.000 2.335 110 G HA2 0.431 4.389 3.960 -0.002 0.000 0.291 110 G HA3 0.431 4.389 3.960 -0.002 0.000 0.291 110 G C -1.857 172.831 174.900 -0.354 0.000 1.261 110 G CA -0.701 43.823 45.100 -0.960 0.000 0.871 110 G HN 0.661 nan 8.290 nan 0.000 0.491 111 I N 1.226 121.778 120.570 -0.029 0.000 2.447 111 I HA 0.392 4.561 4.170 -0.002 0.000 0.287 111 I C -0.532 175.687 176.117 0.171 0.000 1.023 111 I CA -0.677 60.660 61.300 0.061 0.000 1.083 111 I CB 1.569 39.583 38.000 0.023 0.000 1.245 111 I HN 0.281 nan 8.210 nan 0.000 0.434 112 I N 5.323 125.952 120.570 0.097 0.000 2.291 112 I HA 0.248 4.417 4.170 -0.002 0.000 0.292 112 I C 0.984 177.047 176.117 -0.091 0.000 1.064 112 I CA 0.026 61.313 61.300 -0.021 0.000 1.269 112 I CB 0.933 38.860 38.000 -0.120 0.000 1.418 112 I HN 0.573 nan 8.210 nan 0.000 0.485 113 G N 7.497 116.269 108.800 -0.046 0.000 2.415 113 G HA2 0.493 4.451 3.960 -0.002 0.000 0.269 113 G HA3 0.493 4.451 3.960 -0.002 0.000 0.269 113 G C -0.218 174.479 174.900 -0.338 0.000 1.209 113 G CA -0.407 44.585 45.100 -0.181 0.000 0.835 113 G HN 0.410 nan 8.290 nan 0.000 0.534 114 I N 1.804 122.026 120.570 -0.581 0.000 2.362 114 I HA 0.339 4.508 4.170 -0.002 0.000 0.289 114 I C -0.946 174.774 176.117 -0.663 0.000 0.994 114 I CA -1.056 59.973 61.300 -0.451 0.000 1.158 114 I CB 0.821 38.644 38.000 -0.294 0.000 1.315 114 I HN 0.371 nan 8.210 nan 0.000 0.451 115 Y N 4.187 124.435 120.300 -0.087 0.000 2.446 115 Y HA 0.446 4.996 4.550 0.000 0.000 0.345 115 Y C 0.382 176.264 175.900 -0.029 0.000 0.984 115 Y CA -1.163 56.905 58.100 -0.053 0.000 1.058 115 Y CB 1.686 40.117 38.460 -0.049 0.000 1.220 115 Y HN 0.186 nan 8.280 nan 0.000 0.455 116 V N 2.202 122.179 119.914 0.104 0.000 2.617 116 V HA -0.074 4.044 4.120 -0.002 0.000 0.304 116 V C -0.123 176.031 176.094 0.101 0.000 1.040 116 V CA 0.431 62.776 62.300 0.075 0.000 1.149 116 V CB 0.424 32.270 31.823 0.038 0.000 0.914 116 V HN 0.710 nan 8.190 nan 0.000 0.487 117 D N 3.925 124.393 120.400 0.113 0.000 2.477 117 D HA 0.528 5.167 4.640 -0.002 0.000 0.239 117 D C 0.163 176.512 176.300 0.082 0.000 1.102 117 D CA 0.825 54.889 54.000 0.105 0.000 0.901 117 D CB 0.452 41.341 40.800 0.148 0.000 1.026 117 D HN 1.048 nan 8.370 nan 0.000 0.515 118 G N 2.910 111.738 108.800 0.046 0.000 2.895 118 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.686 118 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.686 118 G C -0.301 174.618 174.900 0.030 0.000 1.108 118 G CA -0.513 44.601 45.100 0.025 0.000 0.761 118 G HN 0.667 nan 8.290 nan 0.000 0.611 119 Q N 0.553 120.362 119.800 0.015 0.000 2.286 119 Q HA 0.374 4.713 4.340 -0.002 0.000 0.290 119 Q C 0.502 176.511 176.000 0.016 0.000 1.049 119 Q CA 0.857 56.667 55.803 0.012 0.000 0.923 119 Q CB 0.207 28.948 28.738 0.005 0.000 1.183 119 Q HN 0.566 nan 8.270 nan 0.000 0.383 120 Q N 2.743 122.549 119.800 0.010 0.000 2.632 120 Q HA 0.096 4.435 4.340 -0.002 0.000 0.352 120 Q C -0.083 175.909 176.000 -0.015 0.000 0.821 120 Q CA 0.158 55.965 55.803 0.007 0.000 1.060 120 Q CB 0.952 29.700 28.738 0.017 0.000 1.429 120 Q HN 0.915 nan 8.270 nan 0.000 0.391 121 T N -2.811 111.738 114.554 -0.009 0.000 3.148 121 T HA -0.062 4.287 4.350 -0.002 0.000 0.253 121 T C 1.126 175.820 174.700 -0.009 0.000 1.134 121 T CA 0.635 62.728 62.100 -0.013 0.000 1.051 121 T CB -0.126 68.738 68.868 -0.007 0.000 0.959 121 T HN 0.295 nan 8.240 nan 0.000 0.525 122 N N 0.557 119.255 118.700 -0.004 0.000 2.268 122 N HA 0.022 4.761 4.740 -0.002 0.000 0.204 122 N C -0.332 175.181 175.510 0.006 0.000 1.124 122 N CA -0.226 52.826 53.050 0.003 0.000 0.838 122 N CB -0.588 37.903 38.487 0.008 0.000 0.994 122 N HN 0.132 nan 8.380 nan 0.000 0.489 123 T N 3.660 118.207 114.554 -0.013 0.000 2.831 123 T HA 0.110 4.459 4.350 -0.002 0.000 0.291 123 T C -2.407 172.313 174.700 0.033 0.000 0.981 123 T CA -0.380 61.707 62.100 -0.021 0.000 1.174 123 T CB 0.588 69.366 68.868 -0.150 0.000 0.929 123 T HN 0.211 nan 8.240 nan 0.000 0.532 124 P HA 0.179 nan 4.420 nan 0.000 0.268 124 P C -2.370 175.037 177.300 0.178 0.000 1.205 124 P CA -1.268 61.902 63.100 0.116 0.000 0.771 124 P CB -0.231 31.538 31.700 0.114 0.000 0.858 125 P HA 0.286 nan 4.420 nan 0.000 0.267 125 P C 0.283 177.681 177.300 0.164 0.000 1.200 125 P CA 0.793 63.971 63.100 0.130 0.000 0.772 125 P CB 0.386 32.126 31.700 0.066 0.000 0.855 126 G N 1.403 110.325 108.800 0.204 0.000 2.327 126 G HA2 0.104 4.063 3.960 -0.002 0.000 0.291 126 G HA3 0.104 4.063 3.960 -0.002 0.000 0.291 126 G C -1.841 173.116 174.900 0.094 0.000 1.290 126 G CA -0.687 44.449 45.100 0.059 0.000 0.857 126 G HN 0.421 nan 8.290 nan 0.000 0.520 127 N N 0.094 118.730 118.700 -0.106 0.000 2.417 127 N HA 0.553 5.292 4.740 -0.002 0.000 0.274 127 N C -1.547 173.861 175.510 -0.170 0.000 0.987 127 N CA -0.093 52.944 53.050 -0.022 0.000 0.912 127 N CB 1.839 40.306 38.487 -0.033 0.000 1.177 127 N HN 0.411 nan 8.380 nan 0.000 0.490 128 Y N 0.006 120.300 120.300 -0.010 0.000 2.429 128 Y HA 0.401 4.949 4.550 -0.004 0.000 0.342 128 Y C 0.812 176.705 175.900 -0.011 0.000 1.004 128 Y CA -0.721 57.374 58.100 -0.007 0.000 1.075 128 Y CB 2.093 40.547 38.460 -0.009 0.000 1.214 128 Y HN 0.371 nan 8.280 nan 0.000 0.455 129 T N 0.797 115.420 114.554 0.115 0.000 2.909 129 T HA 0.677 5.025 4.350 -0.002 0.000 0.299 129 T C -1.798 172.927 174.700 0.042 0.000 1.073 129 T CA -0.831 61.303 62.100 0.057 0.000 0.999 129 T CB 1.773 70.653 68.868 0.020 0.000 1.098 129 T HN 0.472 nan 8.240 nan 0.000 0.477 130 L N 1.832 123.059 121.223 0.006 0.000 2.376 130 L HA 0.701 5.039 4.340 -0.002 0.000 0.275 130 L C -0.688 176.163 176.870 -0.032 0.000 0.987 130 L CA -0.089 54.736 54.840 -0.025 0.000 0.828 130 L CB 2.060 44.084 42.059 -0.058 0.000 1.249 130 L HN 0.930 nan 8.230 nan 0.000 0.409 131 T N 6.537 121.077 114.554 -0.023 0.000 2.758 131 T HA 0.655 5.004 4.350 -0.002 0.000 0.285 131 T C -0.412 174.279 174.700 -0.016 0.000 0.981 131 T CA -0.175 61.919 62.100 -0.010 0.000 0.965 131 T CB 0.644 69.517 68.868 0.008 0.000 0.927 131 T HN 0.453 nan 8.240 nan 0.000 0.448 132 L N 2.932 124.144 121.223 -0.019 0.000 2.362 132 L HA 0.540 4.879 4.340 -0.002 0.000 0.275 132 L C 0.173 177.065 176.870 0.037 0.000 0.998 132 L CA -0.780 54.048 54.840 -0.020 0.000 0.820 132 L CB 2.115 44.137 42.059 -0.061 0.000 1.270 132 L HN 0.528 nan 8.230 nan 0.000 0.415 133 T N 1.434 116.025 114.554 0.062 0.000 2.794 133 T HA 0.484 4.833 4.350 -0.002 0.000 0.280 133 T C 0.364 175.230 174.700 0.277 0.000 0.987 133 T CA -0.514 61.677 62.100 0.151 0.000 0.993 133 T CB 1.673 70.643 68.868 0.170 0.000 0.939 133 T HN 0.712 nan 8.240 nan 0.000 0.449 134 G N 0.992 109.954 108.800 0.270 0.000 2.503 134 G HA2 0.614 4.572 3.960 -0.002 0.000 0.257 134 G HA3 0.614 4.572 3.960 -0.002 0.000 0.257 134 G C 0.183 175.290 174.900 0.345 0.000 1.214 134 G CA 0.071 45.365 45.100 0.324 0.000 0.839 134 G HN 1.024 nan 8.290 nan 0.000 0.559 135 G N -0.416 108.561 108.800 0.295 0.000 2.356 135 G HA2 0.590 4.548 3.960 -0.002 0.000 0.281 135 G HA3 0.590 4.548 3.960 -0.002 0.000 0.281 135 G C -1.560 173.347 174.900 0.012 0.000 1.246 135 G CA -0.180 44.849 45.100 -0.117 0.000 0.889 135 G HN 1.395 nan 8.290 nan 0.000 0.486 136 Y N -2.606 117.519 120.300 -0.292 0.000 2.581 136 Y HA 0.819 5.367 4.550 -0.003 0.000 0.345 136 Y C -1.363 174.541 175.900 0.006 0.000 1.036 136 Y CA -2.097 55.974 58.100 -0.048 0.000 1.042 136 Y CB 1.720 40.154 38.460 -0.043 0.000 1.289 136 Y HN 0.696 nan 8.280 nan 0.000 0.471 137 W N 2.271 123.631 121.300 0.099 0.000 2.627 137 W HA 0.832 5.490 4.660 -0.003 0.000 0.339 137 W C -1.237 175.239 176.519 -0.071 0.000 1.058 137 W CA -0.824 56.493 57.345 -0.046 0.000 1.223 137 W CB 2.030 31.363 29.460 -0.212 0.000 1.389 137 W HN 0.921 nan 8.180 nan 0.000 0.541 138 A N 4.463 126.788 122.820 -0.825 0.000 2.520 138 A HA 0.569 4.887 4.320 -0.002 0.000 0.298 138 A C -0.981 175.907 177.584 -1.159 0.000 1.051 138 A CA -0.880 50.735 52.037 -0.703 0.000 0.690 138 A CB 1.612 20.408 19.000 -0.339 0.000 1.281 138 A HN 0.605 nan 8.150 nan 0.000 0.402 139 K N 0.000 119.922 120.400 -0.797 0.000 2.780 139 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 139 K CA 0.000 55.899 56.287 -0.647 0.000 0.838 139 K CB 0.000 32.310 32.500 -0.316 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543