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 3g5k_1_A DATA FIRST_RESID 3 DATA SEQUENCE HMSFSHVCQV GDPVLRGVAA PVERAQLGGP ELQRLTQRLV QVMRRRRCVG DATA SEQUENCE LSAPQLGVPR QVLALELPEA LCRECPPRQR ALRQMEPFPL RVFVNPSLRV DATA SEQUENCE LDSRLVTFPE GCESVAGFLA CVPRFQAVQI SGLDPNGEQV VWQASGWAAR DATA SEQUENCE IIQHEMDHLQ GCLFIDKMDS RTFTNVYWMK VND 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.308 175.328 -0.033 0.000 0.993 3 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 3 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 4 M N 1.284 120.909 119.600 0.041 0.000 2.593 4 M HA 0.643 5.119 4.480 -0.008 0.000 0.290 4 M C -0.656 175.628 176.300 -0.027 0.000 1.244 4 M CA -0.645 54.631 55.300 -0.040 0.000 0.857 4 M CB 2.505 35.026 32.600 -0.131 0.000 1.738 4 M HN 0.765 nan 8.290 nan 0.000 0.461 5 S N -0.055 115.598 115.700 -0.079 0.000 2.903 5 S HA 0.818 5.283 4.470 -0.008 0.000 0.314 5 S C -1.355 173.149 174.600 -0.161 0.000 1.177 5 S CA -0.831 57.376 58.200 0.012 0.000 0.859 5 S CB 1.491 64.749 63.200 0.097 0.000 1.265 5 S HN 0.459 nan 8.310 nan 0.000 0.584 6 F N 0.639 120.619 119.950 0.050 0.000 2.546 6 F HA 0.785 5.307 4.527 -0.008 0.000 0.320 6 F C 0.427 176.277 175.800 0.083 0.000 1.076 6 F CA -0.275 57.759 58.000 0.057 0.000 0.928 6 F CB 2.505 41.534 39.000 0.049 0.000 1.189 6 F HN 0.590 nan 8.300 nan 0.000 0.465 7 S N -0.145 115.716 115.700 0.268 0.000 2.570 7 S HA 0.621 5.086 4.470 -0.008 0.000 0.286 7 S C -1.539 173.230 174.600 0.282 0.000 1.099 7 S CA -0.778 57.554 58.200 0.220 0.000 0.913 7 S CB 1.680 64.941 63.200 0.102 0.000 1.085 7 S HN 0.756 nan 8.310 nan 0.000 0.480 8 H N -1.959 117.168 119.070 0.095 0.000 2.851 8 H HA 0.768 5.319 4.556 -0.008 0.000 0.372 8 H C -1.482 173.885 175.328 0.064 0.000 1.158 8 H CA -1.133 54.965 56.048 0.084 0.000 1.159 8 H CB 0.583 30.393 29.762 0.079 0.000 1.757 8 H HN 0.302 nan 8.280 nan 0.000 0.546 9 V N 2.679 122.602 119.914 0.016 0.000 2.385 9 V HA 0.096 4.211 4.120 -0.008 0.000 0.269 9 V C 0.375 176.473 176.094 0.007 0.000 1.043 9 V CA -0.629 61.643 62.300 -0.047 0.000 0.906 9 V CB 0.406 32.249 31.823 0.033 0.000 0.995 9 V HN 0.916 nan 8.190 nan 0.000 0.467 10 C N 5.590 124.841 119.300 -0.082 0.000 2.657 10 C HA 0.208 4.663 4.460 -0.008 0.000 0.420 10 C C 0.588 175.641 174.990 0.106 0.000 1.323 10 C CA -0.554 58.491 59.018 0.045 0.000 1.894 10 C CB -0.360 27.384 27.740 0.006 0.000 2.681 10 C HN 0.743 nan 8.230 nan 0.000 0.613 11 Q N 1.126 121.010 119.800 0.141 0.000 2.248 11 Q HA 0.419 4.754 4.340 -0.008 0.000 0.263 11 Q C -0.104 175.972 176.000 0.126 0.000 1.007 11 Q CA -0.623 55.269 55.803 0.148 0.000 0.877 11 Q CB 1.636 30.466 28.738 0.153 0.000 1.315 11 Q HN 0.638 nan 8.270 nan 0.000 0.454 12 V N 1.165 121.158 119.914 0.132 0.000 2.617 12 V HA 0.297 4.412 4.120 -0.008 0.000 0.304 12 V C 1.070 177.204 176.094 0.066 0.000 1.040 12 V CA 2.425 64.780 62.300 0.092 0.000 1.149 12 V CB 0.024 31.894 31.823 0.078 0.000 0.914 12 V HN 1.047 nan 8.190 nan 0.000 0.487 13 G N 4.509 113.337 108.800 0.046 0.000 2.541 13 G HA2 -0.192 3.763 3.960 -0.008 0.000 0.201 13 G HA3 -0.192 3.763 3.960 -0.008 0.000 0.201 13 G C 0.203 175.129 174.900 0.043 0.000 1.026 13 G CA 0.132 45.254 45.100 0.037 0.000 0.687 13 G HN 0.885 nan 8.290 nan 0.000 0.492 14 D N 2.949 123.385 120.400 0.060 0.000 2.401 14 D HA 0.301 4.936 4.640 -0.008 0.000 0.254 14 D C -0.087 176.242 176.300 0.048 0.000 1.192 14 D CA -1.035 53.001 54.000 0.060 0.000 0.885 14 D CB 1.629 42.477 40.800 0.079 0.000 1.147 14 D HN 0.230 nan 8.370 nan 0.000 0.478 15 P HA -0.150 nan 4.420 nan 0.000 0.222 15 P C 1.595 178.915 177.300 0.034 0.000 1.147 15 P CA 0.210 63.328 63.100 0.030 0.000 0.790 15 P CB 0.376 32.090 31.700 0.023 0.000 0.780 16 V N 0.087 120.025 119.914 0.039 0.000 2.568 16 V HA -0.192 3.923 4.120 -0.008 0.000 0.253 16 V C 2.318 178.441 176.094 0.048 0.000 1.072 16 V CA 1.460 63.783 62.300 0.038 0.000 1.084 16 V CB -0.966 30.878 31.823 0.035 0.000 0.676 16 V HN 0.021 nan 8.190 nan 0.000 0.469 17 L N -0.982 120.277 121.223 0.060 0.000 2.478 17 L HA 0.056 4.392 4.340 -0.008 0.000 0.223 17 L C 2.300 179.214 176.870 0.073 0.000 1.140 17 L CA 0.608 55.503 54.840 0.091 0.000 0.842 17 L CB -0.249 41.877 42.059 0.111 0.000 0.953 17 L HN 0.178 nan 8.230 nan 0.000 0.452 18 R N -0.191 120.334 120.500 0.041 0.000 2.365 18 R HA 0.219 4.554 4.340 -0.008 0.000 0.223 18 R C 0.820 177.129 176.300 0.015 0.000 0.899 18 R CA -0.088 56.023 56.100 0.019 0.000 1.059 18 R CB 0.133 30.436 30.300 0.005 0.000 1.086 18 R HN 0.145 nan 8.270 nan 0.000 0.522 19 G N -0.460 108.354 108.800 0.023 0.000 2.634 19 G HA2 0.285 4.240 3.960 -0.008 0.000 0.255 19 G HA3 0.285 4.240 3.960 -0.008 0.000 0.255 19 G C -0.698 174.215 174.900 0.021 0.000 1.205 19 G CA -0.389 44.723 45.100 0.020 0.000 0.884 19 G HN 0.004 nan 8.290 nan 0.000 0.549 20 V N 1.194 121.118 119.914 0.017 0.000 2.383 20 V HA 0.514 4.629 4.120 -0.008 0.000 0.275 20 V C 0.940 177.048 176.094 0.023 0.000 1.036 20 V CA -0.652 61.660 62.300 0.019 0.000 0.889 20 V CB 0.661 32.491 31.823 0.012 0.000 0.985 20 V HN 1.021 nan 8.190 nan 0.000 0.459 21 A N 4.589 127.427 122.820 0.030 0.000 2.462 21 A HA 0.667 4.982 4.320 -0.008 0.000 0.243 21 A C 0.698 178.299 177.584 0.028 0.000 1.076 21 A CA 0.300 52.357 52.037 0.032 0.000 0.773 21 A CB 0.289 19.314 19.000 0.041 0.000 1.010 21 A HN 1.292 nan 8.150 nan 0.000 0.493 22 A N 3.666 126.502 122.820 0.026 0.000 2.340 22 A HA 0.657 4.973 4.320 -0.008 0.000 0.268 22 A C -2.306 175.294 177.584 0.027 0.000 1.100 22 A CA -1.548 50.504 52.037 0.024 0.000 0.803 22 A CB -0.283 18.730 19.000 0.021 0.000 1.043 22 A HN 0.650 nan 8.150 nan 0.000 0.488 23 P HA 0.188 nan 4.420 nan 0.000 0.270 23 P C -0.493 176.824 177.300 0.029 0.000 1.223 23 P CA -0.171 62.947 63.100 0.030 0.000 0.785 23 P CB 0.385 32.101 31.700 0.027 0.000 0.923 24 V N 2.996 122.930 119.914 0.032 0.000 2.488 24 V HA 0.060 4.175 4.120 -0.008 0.000 0.277 24 V C 0.928 177.037 176.094 0.024 0.000 1.046 24 V CA -0.116 62.201 62.300 0.028 0.000 0.986 24 V CB -0.034 31.807 31.823 0.031 0.000 0.989 24 V HN 0.466 nan 8.190 nan 0.000 0.475 25 E N 3.573 123.785 120.200 0.020 0.000 2.383 25 E HA 0.100 4.445 4.350 -0.008 0.000 0.264 25 E C 1.122 177.731 176.600 0.015 0.000 1.050 25 E CA -0.156 56.254 56.400 0.017 0.000 0.896 25 E CB 0.658 30.366 29.700 0.014 0.000 0.982 25 E HN 0.518 nan 8.360 nan 0.000 0.424 26 R N 2.174 122.682 120.500 0.014 0.000 2.139 26 R HA -0.208 4.127 4.340 -0.008 0.000 0.243 26 R C 1.707 178.013 176.300 0.010 0.000 1.145 26 R CA 1.754 57.861 56.100 0.012 0.000 0.976 26 R CB -0.119 30.187 30.300 0.011 0.000 0.866 26 R HN 0.541 nan 8.270 nan 0.000 0.449 27 A N 0.204 123.030 122.820 0.009 0.000 2.067 27 A HA -0.118 4.197 4.320 -0.008 0.000 0.219 27 A C 1.773 179.362 177.584 0.008 0.000 1.158 27 A CA 0.997 53.039 52.037 0.008 0.000 0.661 27 A CB -0.125 18.879 19.000 0.007 0.000 0.801 27 A HN 0.373 nan 8.150 nan 0.000 0.452 28 Q N -0.532 119.273 119.800 0.009 0.000 2.424 28 Q HA 0.209 4.544 4.340 -0.008 0.000 0.204 28 Q C 0.249 176.254 176.000 0.008 0.000 0.933 28 Q CA 0.061 55.870 55.803 0.009 0.000 0.929 28 Q CB -0.107 28.638 28.738 0.012 0.000 1.037 28 Q HN 0.610 nan 8.270 nan 0.000 0.511 29 L N 0.172 121.400 121.223 0.008 0.000 2.461 29 L HA 0.079 4.414 4.340 -0.008 0.000 0.272 29 L C 1.423 178.294 176.870 0.002 0.000 1.197 29 L CA 0.775 55.618 54.840 0.006 0.000 0.836 29 L CB 0.193 42.256 42.059 0.006 0.000 1.105 29 L HN 0.407 nan 8.230 nan 0.000 0.477 30 G N 1.957 110.755 108.800 -0.002 0.000 2.220 30 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.269 30 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.269 30 G C 0.586 175.484 174.900 -0.003 0.000 0.977 30 G CA 0.174 45.271 45.100 -0.005 0.000 0.634 30 G HN 1.016 nan 8.290 nan 0.000 0.539 31 G N -0.096 108.704 108.800 -0.000 0.000 2.562 31 G HA2 0.575 4.530 3.960 -0.008 0.000 0.275 31 G HA3 0.575 4.530 3.960 -0.008 0.000 0.275 31 G C -0.592 174.309 174.900 0.000 0.000 1.196 31 G CA -0.209 44.891 45.100 0.000 0.000 0.908 31 G HN 0.107 nan 8.290 nan 0.000 0.524 32 P HA -0.021 nan 4.420 nan 0.000 0.219 32 P C 1.389 178.691 177.300 0.002 0.000 1.150 32 P CA 0.938 64.038 63.100 -0.000 0.000 0.814 32 P CB 0.345 32.044 31.700 -0.001 0.000 0.787 33 E N -0.446 119.756 120.200 0.004 0.000 2.072 33 E HA -0.168 4.177 4.350 -0.008 0.000 0.191 33 E C 1.862 178.467 176.600 0.008 0.000 0.985 33 E CA 0.651 57.055 56.400 0.007 0.000 0.801 33 E CB -0.530 29.175 29.700 0.009 0.000 0.750 33 E HN -0.017 nan 8.360 nan 0.000 0.452 34 L N 1.039 122.266 121.223 0.008 0.000 2.093 34 L HA -0.171 4.165 4.340 -0.008 0.000 0.208 34 L C 2.307 179.180 176.870 0.006 0.000 1.085 34 L CA 1.660 56.506 54.840 0.009 0.000 0.755 34 L CB -0.422 41.643 42.059 0.009 0.000 0.904 34 L HN 0.165 nan 8.230 nan 0.000 0.435 35 Q N -0.042 119.760 119.800 0.002 0.000 2.084 35 Q HA -0.209 4.126 4.340 -0.008 0.000 0.202 35 Q C 2.401 178.402 176.000 0.002 0.000 0.978 35 Q CA 1.679 57.482 55.803 -0.001 0.000 0.844 35 Q CB -0.092 28.644 28.738 -0.003 0.000 0.898 35 Q HN 0.555 nan 8.270 nan 0.000 0.426 36 R N -0.097 120.406 120.500 0.004 0.000 2.081 36 R HA -0.150 4.185 4.340 -0.008 0.000 0.235 36 R C 2.371 178.677 176.300 0.009 0.000 1.131 36 R CA 1.104 57.208 56.100 0.006 0.000 0.960 36 R CB -0.398 29.906 30.300 0.008 0.000 0.856 36 R HN 0.172 nan 8.270 nan 0.000 0.436 37 L N 1.079 122.309 121.223 0.010 0.000 2.027 37 L HA -0.154 4.181 4.340 -0.008 0.000 0.206 37 L C 2.381 179.259 176.870 0.013 0.000 1.074 37 L CA 2.367 57.214 54.840 0.013 0.000 0.745 37 L CB -0.895 41.173 42.059 0.015 0.000 0.898 37 L HN 0.260 nan 8.230 nan 0.000 0.433 38 T N -3.546 111.014 114.554 0.011 0.000 2.821 38 T HA -0.222 4.123 4.350 -0.008 0.000 0.267 38 T C 1.853 176.558 174.700 0.008 0.000 1.046 38 T CA 1.502 63.609 62.100 0.012 0.000 1.139 38 T CB -0.532 68.339 68.868 0.006 0.000 0.871 38 T HN 0.520 nan 8.240 nan 0.000 0.454 39 Q N 0.149 119.951 119.800 0.004 0.000 2.119 39 Q HA -0.011 4.324 4.340 -0.008 0.000 0.201 39 Q C 2.623 178.625 176.000 0.004 0.000 0.972 39 Q CA 1.175 56.979 55.803 0.002 0.000 0.847 39 Q CB -0.112 28.626 28.738 -0.000 0.000 0.903 39 Q HN 0.373 nan 8.270 nan 0.000 0.433 40 R N 0.797 121.301 120.500 0.007 0.000 2.066 40 R HA -0.085 4.250 4.340 -0.008 0.000 0.232 40 R C 2.014 178.319 176.300 0.008 0.000 1.131 40 R CA 1.187 57.292 56.100 0.008 0.000 0.955 40 R CB -0.524 29.783 30.300 0.012 0.000 0.851 40 R HN 0.207 nan 8.270 nan 0.000 0.432 41 L N -0.577 120.653 121.223 0.010 0.000 2.012 41 L HA -0.211 4.124 4.340 -0.008 0.000 0.210 41 L C 2.264 179.145 176.870 0.017 0.000 1.073 41 L CA 1.417 56.265 54.840 0.014 0.000 0.748 41 L CB -0.513 41.560 42.059 0.024 0.000 0.891 41 L HN 0.070 nan 8.230 nan 0.000 0.431 42 V N -0.691 119.233 119.914 0.016 0.000 2.407 42 V HA -0.303 3.812 4.120 -0.008 0.000 0.248 42 V C 2.447 178.545 176.094 0.007 0.000 1.055 42 V CA 1.635 63.944 62.300 0.015 0.000 1.049 42 V CB -0.543 31.285 31.823 0.008 0.000 0.662 42 V HN 0.499 nan 8.190 nan 0.000 0.455 43 Q N -0.588 119.214 119.800 0.003 0.000 2.084 43 Q HA -0.171 4.165 4.340 -0.008 0.000 0.202 43 Q C 2.376 178.377 176.000 0.001 0.000 0.978 43 Q CA 1.832 57.634 55.803 -0.001 0.000 0.844 43 Q CB -0.271 28.465 28.738 -0.004 0.000 0.898 43 Q HN 0.555 nan 8.270 nan 0.000 0.426 44 V N 0.997 120.915 119.914 0.006 0.000 2.358 44 V HA -0.276 3.839 4.120 -0.008 0.000 0.246 44 V C 2.260 178.362 176.094 0.012 0.000 1.047 44 V CA 1.658 63.965 62.300 0.011 0.000 1.035 44 V CB -0.503 31.327 31.823 0.012 0.000 0.658 44 V HN 0.439 nan 8.190 nan 0.000 0.452 45 M N -0.170 119.439 119.600 0.014 0.000 2.082 45 M HA -0.260 4.215 4.480 -0.008 0.000 0.258 45 M C 2.458 178.764 176.300 0.009 0.000 1.069 45 M CA 2.016 57.326 55.300 0.018 0.000 1.102 45 M CB -0.189 32.429 32.600 0.030 0.000 1.336 45 M HN 0.193 nan 8.290 nan 0.000 0.404 46 R N -0.804 119.697 120.500 0.003 0.000 2.092 46 R HA -0.141 4.194 4.340 -0.008 0.000 0.231 46 R C 2.279 178.574 176.300 -0.007 0.000 1.119 46 R CA 1.521 57.617 56.100 -0.007 0.000 0.970 46 R CB -0.403 29.890 30.300 -0.011 0.000 0.864 46 R HN 0.316 nan 8.270 nan 0.000 0.440 47 R N 0.942 121.440 120.500 -0.003 0.000 2.081 47 R HA -0.053 4.282 4.340 -0.008 0.000 0.235 47 R C 1.631 177.933 176.300 0.002 0.000 1.131 47 R CA 1.430 57.528 56.100 -0.003 0.000 0.960 47 R CB 0.041 30.341 30.300 -0.000 0.000 0.856 47 R HN -0.060 nan 8.270 nan 0.000 0.436 48 R N 0.566 121.071 120.500 0.008 0.000 2.310 48 R HA 0.132 4.467 4.340 -0.008 0.000 0.202 48 R C 0.037 176.339 176.300 0.004 0.000 0.933 48 R CA 0.174 56.281 56.100 0.012 0.000 1.054 48 R CB -0.236 30.076 30.300 0.021 0.000 0.985 48 R HN 0.185 nan 8.270 nan 0.000 0.489 49 R N -0.481 120.017 120.500 -0.003 0.000 3.416 49 R HA -0.173 4.162 4.340 -0.008 0.000 0.263 49 R C 0.081 176.378 176.300 -0.006 0.000 1.053 49 R CA 0.967 57.061 56.100 -0.011 0.000 0.705 49 R CB -2.674 27.616 30.300 -0.016 0.000 1.124 49 R HN 0.495 nan 8.270 nan 0.000 0.444 50 C N -3.080 116.222 119.300 0.003 0.000 2.407 50 C HA 0.790 5.245 4.460 -0.008 0.000 0.366 50 C C 1.946 176.949 174.990 0.022 0.000 1.213 50 C CA -0.282 58.742 59.018 0.010 0.000 2.011 50 C CB 1.530 29.276 27.740 0.011 0.000 2.306 50 C HN 0.274 nan 8.230 nan 0.000 0.527 51 V N -1.381 118.559 119.914 0.044 0.000 3.528 51 V HA 0.634 4.750 4.120 -0.008 0.000 0.294 51 V C 0.617 176.803 176.094 0.152 0.000 1.404 51 V CA 0.738 63.084 62.300 0.078 0.000 1.065 51 V CB -0.631 31.265 31.823 0.121 0.000 0.904 51 V HN 1.489 nan 8.190 nan 0.000 0.435 52 G N 0.002 108.870 108.800 0.113 0.000 2.704 52 G HA2 0.695 4.650 3.960 -0.008 0.000 0.293 52 G HA3 0.695 4.650 3.960 -0.008 0.000 0.293 52 G C -2.254 172.710 174.900 0.106 0.000 1.421 52 G CA -0.668 44.522 45.100 0.149 0.000 0.870 52 G HN 0.293 nan 8.290 nan 0.000 0.492 53 L N 0.538 121.825 121.223 0.107 0.000 2.612 53 L HA 0.789 5.124 4.340 -0.008 0.000 0.256 53 L C -0.262 176.632 176.870 0.041 0.000 0.949 53 L CA -0.437 54.431 54.840 0.047 0.000 0.867 53 L CB 2.271 44.345 42.059 0.025 0.000 1.417 53 L HN 1.044 nan 8.230 nan 0.000 0.414 54 S N 2.025 117.704 115.700 -0.035 0.000 2.566 54 S HA 0.811 5.276 4.470 -0.008 0.000 0.298 54 S C 0.828 175.409 174.600 -0.033 0.000 1.083 54 S CA -0.147 58.048 58.200 -0.008 0.000 0.978 54 S CB 1.712 64.913 63.200 0.002 0.000 1.073 54 S HN 1.109 nan 8.310 nan 0.000 0.491 55 A N 1.660 124.483 122.820 0.005 0.000 1.948 55 A HA 0.084 4.399 4.320 -0.008 0.000 0.220 55 A C -0.664 176.909 177.584 -0.019 0.000 1.177 55 A CA 1.714 53.749 52.037 -0.002 0.000 0.636 55 A CB -2.141 16.871 19.000 0.020 0.000 0.815 55 A HN 0.723 nan 8.150 nan 0.000 0.449 56 P HA -0.161 nan 4.420 nan 0.000 0.219 56 P C 1.281 178.556 177.300 -0.043 0.000 1.146 56 P CA 1.330 64.426 63.100 -0.007 0.000 0.808 56 P CB -0.073 31.643 31.700 0.028 0.000 0.779 57 Q N -1.269 118.472 119.800 -0.098 0.000 2.378 57 Q HA 0.040 4.375 4.340 -0.008 0.000 0.205 57 Q C 1.164 177.090 176.000 -0.124 0.000 0.954 57 Q CA 0.637 56.367 55.803 -0.121 0.000 0.901 57 Q CB -0.194 28.426 28.738 -0.196 0.000 0.981 57 Q HN 0.330 nan 8.270 nan 0.000 0.483 58 L N -0.629 120.529 121.223 -0.108 0.000 2.791 58 L HA 0.286 4.621 4.340 -0.008 0.000 0.239 58 L C 0.718 177.514 176.870 -0.123 0.000 1.203 58 L CA 0.072 54.826 54.840 -0.143 0.000 1.002 58 L CB 0.174 42.187 42.059 -0.077 0.000 1.295 58 L HN 0.309 nan 8.230 nan 0.000 0.504 59 G N 0.357 109.104 108.800 -0.088 0.000 2.143 59 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.249 59 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.249 59 G C 0.017 174.915 174.900 -0.003 0.000 0.981 59 G CA -0.011 45.069 45.100 -0.034 0.000 0.665 59 G HN 0.151 nan 8.290 nan 0.000 0.528 60 V N 2.031 121.942 119.914 -0.006 0.000 2.350 60 V HA 0.459 4.575 4.120 -0.008 0.000 0.285 60 V C -1.710 174.393 176.094 0.014 0.000 1.014 60 V CA -1.338 60.968 62.300 0.009 0.000 0.831 60 V CB 2.007 33.836 31.823 0.008 0.000 1.000 60 V HN 0.166 nan 8.190 nan 0.000 0.433 61 P HA 0.332 nan 4.420 nan 0.000 0.214 61 P C -0.276 177.040 177.300 0.027 0.000 1.826 61 P CA -0.137 62.978 63.100 0.025 0.000 0.977 61 P CB 0.099 31.814 31.700 0.024 0.000 1.930 62 R N 0.532 121.049 120.500 0.029 0.000 2.807 62 R HA 0.355 4.690 4.340 -0.008 0.000 0.276 62 R C 0.106 176.431 176.300 0.041 0.000 0.979 62 R CA -0.820 55.300 56.100 0.033 0.000 0.928 62 R CB 1.725 32.043 30.300 0.030 0.000 1.191 62 R HN 0.167 nan 8.270 nan 0.000 0.471 63 Q N 1.573 121.401 119.800 0.046 0.000 2.837 63 Q HA 0.227 4.562 4.340 -0.008 0.000 0.235 63 Q C -0.925 175.120 176.000 0.075 0.000 1.348 63 Q CA -0.077 55.762 55.803 0.059 0.000 0.990 63 Q CB 0.536 29.307 28.738 0.056 0.000 1.570 63 Q HN 0.178 nan 8.270 nan 0.000 0.575 64 V N 3.235 123.195 119.914 0.077 0.000 2.760 64 V HA 0.563 4.678 4.120 -0.008 0.000 0.309 64 V C -0.773 175.384 176.094 0.104 0.000 1.077 64 V CA -1.004 61.352 62.300 0.092 0.000 0.910 64 V CB 1.755 33.617 31.823 0.064 0.000 1.008 64 V HN 0.495 nan 8.190 nan 0.000 0.424 65 L N 2.322 123.635 121.223 0.150 0.000 2.469 65 L HA 1.153 5.488 4.340 -0.008 0.000 0.256 65 L C -0.529 176.459 176.870 0.196 0.000 1.006 65 L CA -0.816 54.119 54.840 0.158 0.000 0.832 65 L CB 1.949 44.108 42.059 0.166 0.000 1.421 65 L HN 0.786 nan 8.230 nan 0.000 0.410 66 A N 1.658 124.582 122.820 0.173 0.000 2.454 66 A HA 0.991 5.306 4.320 -0.008 0.000 0.302 66 A C -1.344 176.374 177.584 0.223 0.000 1.079 66 A CA -0.635 51.510 52.037 0.180 0.000 0.731 66 A CB 1.628 20.693 19.000 0.108 0.000 1.299 66 A HN 0.787 nan 8.150 nan 0.000 0.413 67 L N 0.562 121.945 121.223 0.267 0.000 2.455 67 L HA 0.759 5.094 4.340 -0.008 0.000 0.264 67 L C -0.601 176.505 176.870 0.393 0.000 0.968 67 L CA -0.298 54.770 54.840 0.381 0.000 0.827 67 L CB 2.366 44.725 42.059 0.499 0.000 1.317 67 L HN 0.925 nan 8.230 nan 0.000 0.407 68 E N 2.956 123.368 120.200 0.353 0.000 2.451 68 E HA 0.397 4.742 4.350 -0.008 0.000 0.295 68 E C -2.147 174.255 176.600 -0.330 0.000 0.966 68 E CA -0.705 55.727 56.400 0.053 0.000 0.808 68 E CB 2.636 32.342 29.700 0.010 0.000 1.242 68 E HN 0.443 nan 8.360 nan 0.000 0.412 69 L N 5.898 126.597 121.223 -0.873 0.000 2.454 69 L HA 0.543 4.878 4.340 -0.008 0.000 0.258 69 L C -2.817 173.801 176.870 -0.420 0.000 1.025 69 L CA -1.878 52.524 54.840 -0.729 0.000 0.901 69 L CB 1.083 42.509 42.059 -1.055 0.000 1.210 69 L HN 0.335 nan 8.230 nan 0.000 0.457 70 P HA 0.123 nan 4.420 nan 0.000 0.272 70 P C 0.533 177.762 177.300 -0.119 0.000 1.230 70 P CA -0.059 62.955 63.100 -0.143 0.000 0.788 70 P CB 0.759 32.401 31.700 -0.097 0.000 0.949 71 E N 1.634 121.785 120.200 -0.082 0.000 2.097 71 E HA -0.276 4.069 4.350 -0.008 0.000 0.196 71 E C 1.699 178.262 176.600 -0.062 0.000 1.000 71 E CA 1.698 58.061 56.400 -0.062 0.000 0.804 71 E CB -0.398 29.277 29.700 -0.042 0.000 0.740 71 E HN 0.477 nan 8.360 nan 0.000 0.454 72 A N 0.773 123.558 122.820 -0.059 0.000 1.898 72 A HA -0.136 4.179 4.320 -0.008 0.000 0.216 72 A C 2.118 179.666 177.584 -0.061 0.000 1.181 72 A CA 1.206 53.211 52.037 -0.053 0.000 0.620 72 A CB -0.631 18.342 19.000 -0.046 0.000 0.819 72 A HN 0.380 nan 8.150 nan 0.000 0.442 73 L N -0.368 120.813 121.223 -0.069 0.000 2.046 73 L HA -0.159 4.177 4.340 -0.008 0.000 0.208 73 L C 2.530 179.348 176.870 -0.086 0.000 1.077 73 L CA 2.129 56.925 54.840 -0.073 0.000 0.747 73 L CB -1.008 41.006 42.059 -0.076 0.000 0.896 73 L HN 0.501 nan 8.230 nan 0.000 0.432 74 C N 0.234 119.476 119.300 -0.096 0.000 2.413 74 C HA -0.184 4.271 4.460 -0.008 0.000 0.276 74 C C 2.887 177.818 174.990 -0.099 0.000 1.248 74 C CA 1.125 60.081 59.018 -0.102 0.000 1.742 74 C CB -0.970 26.715 27.740 -0.091 0.000 2.017 74 C HN 0.547 nan 8.230 nan 0.000 0.481 75 R N 0.226 120.679 120.500 -0.078 0.000 2.307 75 R HA -0.006 4.330 4.340 -0.008 0.000 0.199 75 R C 1.965 178.222 176.300 -0.072 0.000 1.000 75 R CA 0.494 56.552 56.100 -0.070 0.000 1.023 75 R CB -0.258 30.010 30.300 -0.053 0.000 0.908 75 R HN 0.673 nan 8.270 nan 0.000 0.473 76 E N 0.292 120.446 120.200 -0.077 0.000 2.204 76 E HA -0.138 4.207 4.350 -0.008 0.000 0.195 76 E C 0.320 176.865 176.600 -0.091 0.000 0.990 76 E CA 0.470 56.825 56.400 -0.074 0.000 0.821 76 E CB 0.114 29.771 29.700 -0.072 0.000 0.750 76 E HN 0.175 nan 8.360 nan 0.000 0.477 77 C N 2.538 121.766 119.300 -0.120 0.000 2.514 77 C HA 0.263 4.718 4.460 -0.008 0.000 0.392 77 C C -2.278 172.637 174.990 -0.125 0.000 1.294 77 C CA -2.326 56.601 59.018 -0.151 0.000 1.957 77 C CB 0.015 27.616 27.740 -0.231 0.000 2.541 77 C HN 0.083 nan 8.230 nan 0.000 0.569 78 P HA 0.152 nan 4.420 nan 0.000 0.269 78 P C -1.910 175.336 177.300 -0.090 0.000 1.209 78 P CA -1.078 61.972 63.100 -0.084 0.000 0.776 78 P CB 0.120 31.778 31.700 -0.069 0.000 0.876 79 P HA -0.189 nan 4.420 nan 0.000 0.216 79 P C 1.568 178.831 177.300 -0.061 0.000 1.150 79 P CA 1.631 64.694 63.100 -0.060 0.000 0.843 79 P CB 0.117 31.793 31.700 -0.040 0.000 0.787 80 R N 0.330 120.798 120.500 -0.053 0.000 2.075 80 R HA -0.144 4.191 4.340 -0.008 0.000 0.232 80 R C 2.576 178.839 176.300 -0.062 0.000 1.126 80 R CA 1.587 57.663 56.100 -0.041 0.000 0.963 80 R CB -0.524 29.759 30.300 -0.027 0.000 0.858 80 R HN 0.142 nan 8.270 nan 0.000 0.435 81 Q N 0.094 119.837 119.800 -0.095 0.000 2.167 81 Q HA -0.127 4.208 4.340 -0.008 0.000 0.202 81 Q C 2.079 177.936 176.000 -0.239 0.000 0.970 81 Q CA 1.218 56.927 55.803 -0.157 0.000 0.855 81 Q CB 0.135 28.768 28.738 -0.176 0.000 0.911 81 Q HN 0.293 nan 8.270 nan 0.000 0.438 82 R N -0.432 119.947 120.500 -0.202 0.000 2.075 82 R HA -0.087 4.248 4.340 -0.008 0.000 0.232 82 R C 2.259 178.470 176.300 -0.149 0.000 1.126 82 R CA 1.151 57.122 56.100 -0.215 0.000 0.963 82 R CB -0.241 29.971 30.300 -0.146 0.000 0.858 82 R HN 0.287 nan 8.270 nan 0.000 0.435 83 A N 0.953 123.720 122.820 -0.088 0.000 1.898 83 A HA -0.145 4.171 4.320 -0.008 0.000 0.216 83 A C 2.015 179.589 177.584 -0.017 0.000 1.181 83 A CA 0.907 52.922 52.037 -0.035 0.000 0.620 83 A CB -0.459 18.533 19.000 -0.014 0.000 0.819 83 A HN 0.205 nan 8.150 nan 0.000 0.442 84 L N -0.011 121.194 121.223 -0.029 0.000 2.012 84 L HA -0.122 4.213 4.340 -0.008 0.000 0.210 84 L C 2.291 179.187 176.870 0.044 0.000 1.073 84 L CA 1.962 56.831 54.840 0.048 0.000 0.748 84 L CB -0.495 41.597 42.059 0.055 0.000 0.891 84 L HN 0.353 nan 8.230 nan 0.000 0.431 85 R N -0.634 119.716 120.500 -0.250 0.000 2.313 85 R HA 0.069 4.404 4.340 -0.008 0.000 0.199 85 R C 0.022 176.313 176.300 -0.014 0.000 0.958 85 R CA 0.165 56.021 56.100 -0.406 0.000 1.047 85 R CB -0.095 29.612 30.300 -0.990 0.000 0.955 85 R HN 0.477 nan 8.270 nan 0.000 0.481 86 Q N 0.191 120.002 119.800 0.017 0.000 2.451 86 Q HA -0.208 4.127 4.340 -0.008 0.000 0.305 86 Q C -0.660 175.417 176.000 0.129 0.000 1.345 86 Q CA 0.551 56.410 55.803 0.093 0.000 0.854 86 Q CB -1.291 27.538 28.738 0.151 0.000 1.162 86 Q HN 0.423 nan 8.270 nan 0.000 0.440 87 M N 1.039 120.647 119.600 0.013 0.000 2.157 87 M HA 0.303 4.778 4.480 -0.008 0.000 0.354 87 M C -0.350 175.989 176.300 0.065 0.000 1.170 87 M CA 0.279 55.594 55.300 0.025 0.000 1.060 87 M CB 0.830 33.261 32.600 -0.282 0.000 1.615 87 M HN 0.178 nan 8.290 nan 0.000 0.460 88 E N 4.793 125.098 120.200 0.174 0.000 2.408 88 E HA 0.549 4.894 4.350 -0.008 0.000 0.275 88 E C -2.640 174.072 176.600 0.185 0.000 0.935 88 E CA -1.932 54.558 56.400 0.149 0.000 0.775 88 E CB 2.246 32.054 29.700 0.179 0.000 1.277 88 E HN 0.418 nan 8.360 nan 0.000 0.455 89 P HA 0.255 nan 4.420 nan 0.000 0.274 89 P C -1.092 176.303 177.300 0.158 0.000 1.237 89 P CA -0.095 63.005 63.100 0.000 0.000 0.793 89 P CB 0.276 31.959 31.700 -0.027 0.000 0.977 90 F N -2.011 117.987 119.950 0.079 0.000 2.668 90 F HA 0.716 5.238 4.527 -0.008 0.000 0.309 90 F C -3.003 172.765 175.800 -0.054 0.000 1.117 90 F CA -2.771 55.245 58.000 0.026 0.000 0.951 90 F CB 0.760 39.811 39.000 0.085 0.000 1.323 90 F HN 0.090 nan 8.300 nan 0.000 0.451 91 P HA 0.273 nan 4.420 nan 0.000 0.279 91 P C -0.972 176.352 177.300 0.039 0.000 1.276 91 P CA -0.447 62.660 63.100 0.012 0.000 0.801 91 P CB 1.426 33.104 31.700 -0.038 0.000 1.127 92 L N 1.153 122.372 121.223 -0.006 0.000 2.455 92 L HA 0.159 4.494 4.340 -0.008 0.000 0.272 92 L C 0.165 177.000 176.870 -0.058 0.000 1.174 92 L CA 0.837 55.680 54.840 0.004 0.000 0.869 92 L CB -0.434 41.616 42.059 -0.015 0.000 1.130 92 L HN 0.288 nan 8.230 nan 0.000 0.474 93 R N 3.683 124.161 120.500 -0.037 0.000 2.686 93 R HA 0.727 5.063 4.340 -0.008 0.000 0.283 93 R C -1.572 174.700 176.300 -0.047 0.000 0.978 93 R CA -0.977 55.041 56.100 -0.137 0.000 0.897 93 R CB 2.272 32.458 30.300 -0.190 0.000 1.192 93 R HN 0.463 nan 8.270 nan 0.000 0.457 94 V N 3.633 123.434 119.914 -0.189 0.000 2.495 94 V HA 0.519 4.634 4.120 -0.008 0.000 0.298 94 V C -1.003 174.964 176.094 -0.212 0.000 1.031 94 V CA -0.626 61.637 62.300 -0.062 0.000 0.871 94 V CB 1.466 33.258 31.823 -0.053 0.000 0.988 94 V HN 0.533 nan 8.190 nan 0.000 0.432 95 F N 3.165 123.145 119.950 0.050 0.000 2.495 95 F HA 0.725 5.248 4.527 -0.007 0.000 0.327 95 F C -0.021 175.805 175.800 0.043 0.000 1.103 95 F CA -0.761 57.270 58.000 0.052 0.000 0.949 95 F CB 2.190 41.233 39.000 0.073 0.000 1.142 95 F HN 0.161 nan 8.300 nan 0.000 0.457 96 V N 2.900 122.935 119.914 0.202 0.000 2.604 96 V HA 0.315 4.430 4.120 -0.008 0.000 0.305 96 V C -0.548 175.629 176.094 0.140 0.000 1.043 96 V CA -1.372 61.007 62.300 0.131 0.000 0.888 96 V CB 1.696 33.559 31.823 0.068 0.000 0.995 96 V HN 0.811 nan 8.190 nan 0.000 0.429 97 N N 2.236 121.000 118.700 0.107 0.000 2.699 97 N HA -0.127 4.608 4.740 -0.008 0.000 0.256 97 N C -2.196 173.373 175.510 0.098 0.000 0.993 97 N CA 0.580 53.681 53.050 0.086 0.000 0.759 97 N CB -1.120 37.406 38.487 0.066 0.000 0.906 97 N HN 0.554 nan 8.380 nan 0.000 0.541 98 P HA 0.282 nan 4.420 nan 0.000 0.279 98 P C -0.214 177.094 177.300 0.014 0.000 1.252 98 P CA -0.257 62.886 63.100 0.072 0.000 0.811 98 P CB 1.255 32.960 31.700 0.008 0.000 1.035 99 S N 0.979 116.672 115.700 -0.011 0.000 2.599 99 S HA 0.713 5.178 4.470 -0.008 0.000 0.294 99 S C -0.937 173.623 174.600 -0.066 0.000 1.094 99 S CA -0.807 57.378 58.200 -0.026 0.000 0.931 99 S CB 1.403 64.599 63.200 -0.007 0.000 1.093 99 S HN 0.381 nan 8.310 nan 0.000 0.488 100 L N 0.992 122.177 121.223 -0.064 0.000 2.365 100 L HA 0.666 5.001 4.340 -0.008 0.000 0.273 100 L C -0.767 176.054 176.870 -0.083 0.000 1.000 100 L CA -0.440 54.347 54.840 -0.088 0.000 0.819 100 L CB 1.724 43.740 42.059 -0.072 0.000 1.284 100 L HN 0.831 nan 8.230 nan 0.000 0.418 101 R N 3.651 124.088 120.500 -0.105 0.000 2.599 101 R HA 0.650 4.985 4.340 -0.008 0.000 0.295 101 R C -1.384 174.814 176.300 -0.169 0.000 0.963 101 R CA -0.988 55.041 56.100 -0.119 0.000 0.883 101 R CB 2.257 32.499 30.300 -0.096 0.000 1.171 101 R HN 0.422 nan 8.270 nan 0.000 0.450 102 V N 5.092 124.862 119.914 -0.240 0.000 2.498 102 V HA 0.140 4.255 4.120 -0.008 0.000 0.279 102 V C 1.211 177.144 176.094 -0.268 0.000 1.048 102 V CA -0.005 62.078 62.300 -0.363 0.000 0.967 102 V CB 1.314 32.714 31.823 -0.706 0.000 0.988 102 V HN 0.734 nan 8.190 nan 0.000 0.473 103 L N 1.970 123.063 121.223 -0.216 0.000 2.470 103 L HA 0.398 4.733 4.340 -0.008 0.000 0.219 103 L C 0.344 177.138 176.870 -0.127 0.000 1.071 103 L CA 0.481 55.233 54.840 -0.146 0.000 0.850 103 L CB 0.398 42.389 42.059 -0.113 0.000 1.040 103 L HN 0.618 nan 8.230 nan 0.000 0.475 104 D N -0.404 119.916 120.400 -0.133 0.000 2.602 104 D HA 0.102 4.737 4.640 -0.008 0.000 0.245 104 D C 0.512 176.767 176.300 -0.075 0.000 1.325 104 D CA -0.093 53.860 54.000 -0.078 0.000 0.952 104 D CB 1.633 42.415 40.800 -0.029 0.000 1.317 104 D HN -0.034 nan 8.370 nan 0.000 0.577 105 S N 3.084 118.728 115.700 -0.094 0.000 2.603 105 S HA 0.026 4.491 4.470 -0.008 0.000 0.220 105 S C 1.036 175.756 174.600 0.201 0.000 0.967 105 S CA -0.429 57.755 58.200 -0.027 0.000 0.920 105 S CB -0.051 63.075 63.200 -0.124 0.000 0.773 105 S HN 0.467 nan 8.310 nan 0.000 0.529 106 R N 1.252 121.822 120.500 0.117 0.000 2.585 106 R HA 0.230 4.565 4.340 -0.008 0.000 0.275 106 R C -0.612 175.772 176.300 0.141 0.000 1.018 106 R CA -0.058 56.106 56.100 0.107 0.000 1.072 106 R CB 0.197 30.536 30.300 0.064 0.000 0.953 106 R HN 0.395 nan 8.270 nan 0.000 0.419 107 L N 4.472 125.743 121.223 0.080 0.000 2.343 107 L HA 0.474 4.810 4.340 -0.008 0.000 0.275 107 L C -0.620 176.245 176.870 -0.007 0.000 1.056 107 L CA -1.002 53.848 54.840 0.018 0.000 0.804 107 L CB 1.897 43.933 42.059 -0.039 0.000 1.203 107 L HN 0.422 nan 8.230 nan 0.000 0.440 108 V N 1.057 120.958 119.914 -0.023 0.000 2.638 108 V HA 0.423 4.538 4.120 -0.008 0.000 0.306 108 V C -0.350 175.684 176.094 -0.100 0.000 1.052 108 V CA -0.502 61.772 62.300 -0.043 0.000 0.885 108 V CB 2.176 34.055 31.823 0.092 0.000 0.999 108 V HN 0.754 nan 8.190 nan 0.000 0.424 109 T N 5.374 119.763 114.554 -0.276 0.000 2.786 109 T HA 0.801 5.146 4.350 -0.008 0.000 0.283 109 T C -1.045 173.408 174.700 -0.411 0.000 0.992 109 T CA -0.114 61.855 62.100 -0.219 0.000 0.954 109 T CB 0.601 69.373 68.868 -0.159 0.000 0.934 109 T HN 0.353 nan 8.240 nan 0.000 0.440 110 F N 2.346 122.370 119.950 0.122 0.000 2.662 110 F HA 0.511 5.033 4.527 -0.008 0.000 0.312 110 F C -2.525 173.382 175.800 0.177 0.000 1.113 110 F CA -2.449 55.664 58.000 0.188 0.000 0.951 110 F CB 1.585 40.812 39.000 0.379 0.000 1.344 110 F HN 0.276 nan 8.300 nan 0.000 0.462 111 P HA 0.241 nan 4.420 nan 0.000 0.275 111 P C -1.386 176.073 177.300 0.264 0.000 1.227 111 P CA -0.131 63.135 63.100 0.277 0.000 0.781 111 P CB 0.598 32.426 31.700 0.214 0.000 0.906 112 E N 1.208 121.477 120.200 0.115 0.000 2.446 112 E HA 0.813 5.158 4.350 -0.008 0.000 0.276 112 E C -0.899 175.490 176.600 -0.351 0.000 0.969 112 E CA -1.276 55.092 56.400 -0.054 0.000 0.800 112 E CB 1.567 31.200 29.700 -0.113 0.000 1.341 112 E HN 0.388 nan 8.360 nan 0.000 0.460 113 G N -0.712 107.819 108.800 -0.448 0.000 2.798 113 G HA2 0.572 4.527 3.960 -0.008 0.000 0.286 113 G HA3 0.572 4.527 3.960 -0.008 0.000 0.286 113 G C -1.610 172.990 174.900 -0.500 0.000 1.389 113 G CA -0.667 44.067 45.100 -0.609 0.000 0.894 113 G HN 0.655 nan 8.290 nan 0.000 0.488 114 C N -0.348 118.841 119.300 -0.185 0.000 2.686 114 C HA 0.605 5.060 4.460 -0.008 0.000 0.318 114 C C 1.122 176.238 174.990 0.210 0.000 1.160 114 C CA -0.556 58.562 59.018 0.167 0.000 1.396 114 C CB 1.436 29.487 27.740 0.517 0.000 1.924 114 C HN 0.830 nan 8.230 nan 0.000 0.471 115 E N 1.497 121.804 120.200 0.178 0.000 2.265 115 E HA -0.087 4.258 4.350 -0.008 0.000 0.196 115 E C 1.727 178.435 176.600 0.180 0.000 0.996 115 E CA 1.089 57.574 56.400 0.141 0.000 0.832 115 E CB 0.130 29.883 29.700 0.088 0.000 0.756 115 E HN 0.724 nan 8.360 nan 0.000 0.491 116 S N 0.144 115.987 115.700 0.239 0.000 2.603 116 S HA 0.043 4.508 4.470 -0.008 0.000 0.220 116 S C 0.806 175.579 174.600 0.287 0.000 0.967 116 S CA 0.046 58.389 58.200 0.238 0.000 0.920 116 S CB 0.490 63.844 63.200 0.256 0.000 0.773 116 S HN -0.054 nan 8.310 nan 0.000 0.529 117 V N 1.964 122.100 119.914 0.369 0.000 2.562 117 V HA 0.431 4.547 4.120 -0.008 0.000 0.274 117 V C 0.284 176.664 176.094 0.478 0.000 1.075 117 V CA -0.952 61.614 62.300 0.445 0.000 1.204 117 V CB -0.073 32.103 31.823 0.588 0.000 1.478 117 V HN 0.363 nan 8.190 nan 0.000 0.622 118 A N 1.047 124.069 122.820 0.337 0.000 2.567 118 A HA 0.471 4.786 4.320 -0.008 0.000 0.240 118 A C 1.578 179.266 177.584 0.173 0.000 1.053 118 A CA 1.193 53.365 52.037 0.225 0.000 0.755 118 A CB -0.280 18.817 19.000 0.160 0.000 0.978 118 A HN 1.963 nan 8.150 nan 0.000 0.507 119 G N 0.693 109.500 108.800 0.011 0.000 2.159 119 G HA2 -0.178 3.777 3.960 -0.008 0.000 0.227 119 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.227 119 G C -0.156 174.362 174.900 -0.638 0.000 0.986 119 G CA 0.280 45.205 45.100 -0.292 0.000 0.651 119 G HN 0.774 nan 8.290 nan 0.000 0.523 120 F N -0.446 119.482 119.950 -0.036 0.000 2.593 120 F HA 0.864 5.387 4.527 -0.007 0.000 0.320 120 F C 0.444 176.185 175.800 -0.098 0.000 1.060 120 F CA -1.103 56.775 58.000 -0.203 0.000 0.940 120 F CB 1.805 40.592 39.000 -0.354 0.000 1.268 120 F HN -0.001 nan 8.300 nan 0.000 0.475 121 L N 1.342 122.584 121.223 0.032 0.000 2.350 121 L HA 0.968 5.303 4.340 -0.008 0.000 0.260 121 L C -0.910 176.097 176.870 0.229 0.000 1.015 121 L CA -1.005 53.892 54.840 0.095 0.000 0.821 121 L CB 2.237 44.319 42.059 0.037 0.000 1.370 121 L HN 0.766 nan 8.230 nan 0.000 0.416 122 A N 0.274 123.334 122.820 0.401 0.000 2.604 122 A HA 0.606 4.921 4.320 -0.008 0.000 0.295 122 A C -1.313 176.467 177.584 0.327 0.000 1.067 122 A CA -0.477 51.805 52.037 0.408 0.000 0.683 122 A CB 1.259 20.622 19.000 0.605 0.000 1.281 122 A HN 0.648 nan 8.150 nan 0.000 0.407 123 C N 0.939 120.380 119.300 0.235 0.000 2.644 123 C HA 0.561 5.017 4.460 -0.008 0.000 0.417 123 C C 0.313 175.406 174.990 0.172 0.000 1.304 123 C CA 0.014 59.144 59.018 0.188 0.000 2.035 123 C CB -0.268 27.544 27.740 0.120 0.000 2.673 123 C HN 0.557 nan 8.230 nan 0.000 0.602 124 V N 5.823 125.823 119.914 0.144 0.000 2.686 124 V HA 0.421 4.536 4.120 -0.008 0.000 0.306 124 V C -2.288 173.815 176.094 0.015 0.000 1.065 124 V CA -1.287 61.069 62.300 0.092 0.000 0.894 124 V CB 2.066 33.970 31.823 0.135 0.000 1.004 124 V HN 0.705 nan 8.190 nan 0.000 0.424 125 P HA 0.493 nan 4.420 nan 0.000 0.279 125 P C -0.949 176.247 177.300 -0.174 0.000 1.239 125 P CA -0.437 62.602 63.100 -0.101 0.000 0.789 125 P CB 0.977 32.606 31.700 -0.118 0.000 0.933 126 R N 1.808 122.203 120.500 -0.175 0.000 2.774 126 R HA 0.448 4.783 4.340 -0.008 0.000 0.272 126 R C -0.049 176.142 176.300 -0.182 0.000 1.000 126 R CA -0.940 55.011 56.100 -0.249 0.000 0.906 126 R CB 1.008 31.229 30.300 -0.131 0.000 1.227 126 R HN 0.403 nan 8.270 nan 0.000 0.468 127 F N 1.106 121.031 119.950 -0.043 0.000 2.496 127 F HA -0.063 4.458 4.527 -0.010 0.000 0.344 127 F C 2.143 177.919 175.800 -0.039 0.000 1.155 127 F CA -0.022 57.952 58.000 -0.043 0.000 1.302 127 F CB 0.666 39.630 39.000 -0.060 0.000 1.159 127 F HN 0.502 nan 8.300 nan 0.000 0.595 128 Q N 2.313 122.228 119.800 0.191 0.000 2.172 128 Q HA 0.142 4.477 4.340 -0.008 0.000 0.200 128 Q C -0.468 175.559 176.000 0.043 0.000 0.964 128 Q CA 1.124 56.988 55.803 0.101 0.000 0.855 128 Q CB 0.250 29.038 28.738 0.083 0.000 0.918 128 Q HN 0.645 nan 8.270 nan 0.000 0.444 129 A N -0.477 122.354 122.820 0.018 0.000 2.517 129 A HA 0.653 4.968 4.320 -0.008 0.000 0.297 129 A C -1.182 176.339 177.584 -0.105 0.000 1.050 129 A CA -0.216 51.782 52.037 -0.065 0.000 0.694 129 A CB 1.477 20.438 19.000 -0.065 0.000 1.277 129 A HN 0.416 nan 8.150 nan 0.000 0.400 130 V N -0.794 119.021 119.914 -0.165 0.000 3.181 130 V HA 0.836 4.951 4.120 -0.008 0.000 0.308 130 V C -0.742 175.214 176.094 -0.229 0.000 1.214 130 V CA -0.732 61.458 62.300 -0.183 0.000 1.053 130 V CB 1.683 33.413 31.823 -0.155 0.000 1.069 130 V HN 1.104 nan 8.190 nan 0.000 0.441 131 Q N 1.214 120.901 119.800 -0.188 0.000 2.340 131 Q HA 0.665 5.000 4.340 -0.008 0.000 0.268 131 Q C -1.625 174.272 176.000 -0.173 0.000 1.031 131 Q CA -0.728 54.973 55.803 -0.170 0.000 0.804 131 Q CB 2.430 31.111 28.738 -0.095 0.000 1.286 131 Q HN 0.963 nan 8.270 nan 0.000 0.448 132 I N 3.047 123.490 120.570 -0.211 0.000 2.392 132 I HA 0.456 4.622 4.170 -0.008 0.000 0.295 132 I C -1.008 175.031 176.117 -0.131 0.000 0.985 132 I CA -0.230 60.893 61.300 -0.295 0.000 1.221 132 I CB 1.329 38.961 38.000 -0.614 0.000 1.366 132 I HN 0.787 nan 8.210 nan 0.000 0.467 133 S N 5.240 120.908 115.700 -0.053 0.000 2.536 133 S HA 0.996 5.461 4.470 -0.008 0.000 0.287 133 S C -0.467 174.265 174.600 0.220 0.000 1.101 133 S CA -0.255 58.043 58.200 0.163 0.000 0.950 133 S CB 1.980 65.237 63.200 0.094 0.000 1.056 133 S HN 1.057 nan 8.310 nan 0.000 0.481 134 G N 0.989 110.020 108.800 0.385 0.000 2.510 134 G HA2 0.486 4.441 3.960 -0.008 0.000 0.277 134 G HA3 0.486 4.441 3.960 -0.008 0.000 0.277 134 G C -1.960 173.066 174.900 0.211 0.000 1.223 134 G CA -0.914 44.371 45.100 0.308 0.000 0.887 134 G HN 0.789 nan 8.290 nan 0.000 0.485 135 L N 1.327 122.637 121.223 0.144 0.000 2.334 135 L HA 0.456 4.791 4.340 -0.008 0.000 0.272 135 L C -0.104 176.745 176.870 -0.035 0.000 1.020 135 L CA -1.029 53.837 54.840 0.043 0.000 0.812 135 L CB 1.830 43.912 42.059 0.039 0.000 1.264 135 L HN 0.829 nan 8.230 nan 0.000 0.439 136 D N 1.300 121.645 120.400 -0.092 0.000 2.414 136 D HA 0.158 4.793 4.640 -0.008 0.000 0.251 136 D C -2.183 174.082 176.300 -0.058 0.000 1.252 136 D CA -1.882 52.044 54.000 -0.123 0.000 0.999 136 D CB 0.275 40.985 40.800 -0.151 0.000 1.093 136 D HN 0.129 nan 8.370 nan 0.000 0.515 137 P HA -0.005 nan 4.420 nan 0.000 0.225 137 P C 0.108 177.396 177.300 -0.019 0.000 1.148 137 P CA 1.083 64.168 63.100 -0.025 0.000 0.779 137 P CB -0.022 31.663 31.700 -0.025 0.000 0.780 138 N N -1.710 116.973 118.700 -0.028 0.000 2.322 138 N HA 0.168 4.903 4.740 -0.008 0.000 0.194 138 N C 1.004 176.505 175.510 -0.015 0.000 1.126 138 N CA 0.480 53.518 53.050 -0.020 0.000 0.845 138 N CB 0.009 38.481 38.487 -0.024 0.000 0.976 138 N HN 0.006 nan 8.380 nan 0.000 0.475 139 G N 0.822 109.614 108.800 -0.013 0.000 2.143 139 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.249 139 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.249 139 G C -0.263 174.634 174.900 -0.006 0.000 0.981 139 G CA -0.199 44.899 45.100 -0.004 0.000 0.665 139 G HN 0.360 nan 8.290 nan 0.000 0.528 140 E N 0.746 120.935 120.200 -0.018 0.000 2.343 140 E HA 0.317 4.662 4.350 -0.008 0.000 0.269 140 E C 0.225 176.817 176.600 -0.014 0.000 1.047 140 E CA -0.594 55.796 56.400 -0.017 0.000 0.874 140 E CB 0.605 30.288 29.700 -0.029 0.000 1.033 140 E HN 0.287 nan 8.360 nan 0.000 0.409 141 Q N 1.356 121.159 119.800 0.004 0.000 2.311 141 Q HA 0.172 4.507 4.340 -0.008 0.000 0.272 141 Q C -0.504 175.508 176.000 0.020 0.000 1.012 141 Q CA 0.221 56.040 55.803 0.027 0.000 0.891 141 Q CB 1.173 29.934 28.738 0.038 0.000 1.201 141 Q HN 0.217 nan 8.270 nan 0.000 0.391 142 V N 3.069 123.013 119.914 0.050 0.000 2.709 142 V HA 0.528 4.643 4.120 -0.008 0.000 0.308 142 V C -0.431 175.808 176.094 0.242 0.000 1.062 142 V CA -0.683 61.632 62.300 0.025 0.000 0.901 142 V CB 2.450 34.127 31.823 -0.243 0.000 1.003 142 V HN 0.523 nan 8.190 nan 0.000 0.425 143 V N 3.562 123.629 119.914 0.255 0.000 2.841 143 V HA 0.621 4.736 4.120 -0.008 0.000 0.310 143 V C -1.708 174.628 176.094 0.403 0.000 1.090 143 V CA -0.595 61.897 62.300 0.320 0.000 0.930 143 V CB 2.488 34.415 31.823 0.173 0.000 1.014 143 V HN 0.891 nan 8.190 nan 0.000 0.425 144 W N 3.898 125.295 121.300 0.162 0.000 2.968 144 W HA 0.587 5.243 4.660 -0.008 0.000 0.337 144 W C -0.879 175.641 176.519 0.003 0.000 1.060 144 W CA -0.914 56.491 57.345 0.099 0.000 1.240 144 W CB 1.635 31.195 29.460 0.167 0.000 1.370 144 W HN 0.576 nan 8.180 nan 0.000 0.459 145 Q N 3.854 123.660 119.800 0.009 0.000 2.257 145 Q HA 0.773 5.108 4.340 -0.008 0.000 0.255 145 Q C -0.395 175.333 176.000 -0.454 0.000 0.920 145 Q CA -0.328 55.353 55.803 -0.202 0.000 0.927 145 Q CB 1.912 30.620 28.738 -0.050 0.000 1.229 145 Q HN 0.469 nan 8.270 nan 0.000 0.433 146 A N 1.595 124.065 122.820 -0.584 0.000 2.572 146 A HA 0.802 5.117 4.320 -0.008 0.000 0.295 146 A C -0.962 176.425 177.584 -0.327 0.000 1.072 146 A CA -0.629 51.036 52.037 -0.620 0.000 0.691 146 A CB 1.735 19.962 19.000 -1.289 0.000 1.291 146 A HN 0.706 nan 8.150 nan 0.000 0.404 147 S N -0.025 115.568 115.700 -0.179 0.000 2.667 147 S HA 0.933 5.398 4.470 -0.008 0.000 0.292 147 S C 0.621 175.222 174.600 0.001 0.000 1.126 147 S CA 0.214 58.373 58.200 -0.069 0.000 0.881 147 S CB 1.025 64.216 63.200 -0.014 0.000 1.132 147 S HN 2.814 nan 8.310 nan 0.000 0.492 148 G N 1.107 109.944 108.800 0.062 0.000 2.547 148 G HA2 -0.325 3.630 3.960 -0.008 0.000 0.271 148 G HA3 -0.325 3.630 3.960 -0.008 0.000 0.271 148 G C 0.619 175.632 174.900 0.187 0.000 1.209 148 G CA 0.314 45.510 45.100 0.160 0.000 0.959 148 G HN 0.945 nan 8.290 nan 0.000 0.563 149 W N 1.452 122.779 121.300 0.046 0.000 2.342 149 W HA -0.019 4.637 4.660 -0.007 0.000 0.297 149 W C 2.871 179.440 176.519 0.083 0.000 1.213 149 W CA 2.917 60.292 57.345 0.050 0.000 1.251 149 W CB -0.650 28.828 29.460 0.030 0.000 1.136 149 W HN 0.848 nan 8.180 nan 0.000 0.526 150 A N 0.652 123.593 122.820 0.202 0.000 1.908 150 A HA -0.138 4.177 4.320 -0.008 0.000 0.218 150 A C 2.092 179.503 177.584 -0.289 0.000 1.181 150 A CA 2.584 54.621 52.037 0.000 0.000 0.627 150 A CB -1.261 17.660 19.000 -0.132 0.000 0.818 150 A HN 0.265 nan 8.150 nan 0.000 0.445 151 A N -0.236 122.428 122.820 -0.259 0.000 1.933 151 A HA -0.161 4.154 4.320 -0.008 0.000 0.218 151 A C 2.222 179.683 177.584 -0.206 0.000 1.175 151 A CA 1.748 53.625 52.037 -0.267 0.000 0.628 151 A CB -0.511 18.394 19.000 -0.158 0.000 0.814 151 A HN 0.612 nan 8.150 nan 0.000 0.444 152 R N -0.130 120.227 120.500 -0.239 0.000 2.083 152 R HA -0.123 4.212 4.340 -0.008 0.000 0.237 152 R C 1.871 178.009 176.300 -0.270 0.000 1.137 152 R CA 2.034 57.944 56.100 -0.316 0.000 0.951 152 R CB -0.451 29.484 30.300 -0.608 0.000 0.851 152 R HN 0.504 nan 8.270 nan 0.000 0.434 153 I N 0.623 121.018 120.570 -0.293 0.000 2.226 153 I HA -0.274 3.891 4.170 -0.008 0.000 0.245 153 I C 2.294 178.406 176.117 -0.008 0.000 1.100 153 I CA 1.179 62.410 61.300 -0.116 0.000 1.374 153 I CB -0.179 37.843 38.000 0.036 0.000 1.057 153 I HN 0.232 nan 8.210 nan 0.000 0.413 154 I N 0.327 120.845 120.570 -0.086 0.000 2.163 154 I HA -0.360 3.805 4.170 -0.008 0.000 0.243 154 I C 2.577 178.664 176.117 -0.048 0.000 1.085 154 I CA 1.679 62.923 61.300 -0.093 0.000 1.347 154 I CB -0.380 37.468 38.000 -0.253 0.000 1.044 154 I HN 0.302 nan 8.210 nan 0.000 0.408 155 Q N -0.746 119.020 119.800 -0.057 0.000 2.119 155 Q HA -0.261 4.074 4.340 -0.008 0.000 0.201 155 Q C 2.101 178.101 176.000 0.001 0.000 0.972 155 Q CA 1.670 57.457 55.803 -0.027 0.000 0.847 155 Q CB -0.279 28.438 28.738 -0.034 0.000 0.903 155 Q HN 0.593 nan 8.270 nan 0.000 0.433 156 H N 0.484 119.509 119.070 -0.076 0.000 2.353 156 H HA -0.112 4.440 4.556 -0.007 0.000 0.300 156 H C 1.712 177.055 175.328 0.023 0.000 1.090 156 H CA 1.448 57.465 56.048 -0.051 0.000 1.327 156 H CB 0.422 30.151 29.762 -0.055 0.000 1.383 156 H HN 0.079 nan 8.280 nan 0.000 0.508 157 E N 0.112 120.482 120.200 0.284 0.000 2.107 157 E HA -0.123 4.222 4.350 -0.008 0.000 0.191 157 E C 2.230 178.928 176.600 0.163 0.000 0.982 157 E CA 0.636 57.215 56.400 0.299 0.000 0.809 157 E CB -0.142 29.700 29.700 0.236 0.000 0.756 157 E HN 0.566 nan 8.360 nan 0.000 0.459 158 M N 0.892 120.528 119.600 0.061 0.000 2.159 158 M HA -0.139 4.337 4.480 -0.008 0.000 0.263 158 M C 1.360 177.663 176.300 0.005 0.000 1.063 158 M CA 1.193 56.504 55.300 0.019 0.000 1.110 158 M CB -0.808 31.777 32.600 -0.025 0.000 1.374 158 M HN -0.025 nan 8.290 nan 0.000 0.411 159 D N -0.593 119.776 120.400 -0.051 0.000 2.149 159 D HA -0.171 4.464 4.640 -0.008 0.000 0.198 159 D C 1.962 178.199 176.300 -0.105 0.000 0.990 159 D CA 1.107 55.035 54.000 -0.119 0.000 0.839 159 D CB -0.378 40.283 40.800 -0.231 0.000 0.948 159 D HN 0.394 nan 8.370 nan 0.000 0.460 160 H N 0.009 119.047 119.070 -0.054 0.000 2.421 160 H HA 0.010 4.561 4.556 -0.008 0.000 0.298 160 H C 2.141 177.468 175.328 -0.001 0.000 1.087 160 H CA 0.615 56.650 56.048 -0.023 0.000 1.330 160 H CB -0.030 29.742 29.762 0.015 0.000 1.388 160 H HN 0.214 nan 8.280 nan 0.000 0.526 161 L N 0.427 121.727 121.223 0.128 0.000 2.376 161 L HA -0.100 4.235 4.340 -0.008 0.000 0.219 161 L C 1.672 178.570 176.870 0.045 0.000 1.133 161 L CA 0.574 55.461 54.840 0.079 0.000 0.816 161 L CB -0.070 42.028 42.059 0.065 0.000 0.933 161 L HN 0.136 nan 8.230 nan 0.000 0.449 162 Q N 0.087 119.902 119.800 0.024 0.000 2.360 162 Q HA 0.142 4.477 4.340 -0.008 0.000 0.202 162 Q C 1.393 177.393 176.000 -0.000 0.000 0.915 162 Q CA 0.711 56.517 55.803 0.005 0.000 0.943 162 Q CB 0.796 29.527 28.738 -0.011 0.000 1.064 162 Q HN 0.524 nan 8.270 nan 0.000 0.511 163 G N 1.036 109.844 108.800 0.014 0.000 2.136 163 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.242 163 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.242 163 G C 0.051 174.934 174.900 -0.028 0.000 0.989 163 G CA 0.255 45.362 45.100 0.011 0.000 0.682 163 G HN 0.415 nan 8.290 nan 0.000 0.522 164 C N 0.953 120.210 119.300 -0.073 0.000 2.329 164 C HA 0.861 5.316 4.460 -0.008 0.000 0.329 164 C C 0.593 175.446 174.990 -0.228 0.000 1.275 164 C CA -0.894 58.049 59.018 -0.125 0.000 1.726 164 C CB 0.120 27.787 27.740 -0.122 0.000 2.291 164 C HN 0.432 nan 8.230 nan 0.000 0.514 165 L N 5.606 126.711 121.223 -0.196 0.000 2.322 165 L HA 0.499 4.834 4.340 -0.008 0.000 0.269 165 L C 1.001 177.776 176.870 -0.159 0.000 1.012 165 L CA -0.755 53.957 54.840 -0.212 0.000 0.815 165 L CB 1.487 43.492 42.059 -0.091 0.000 1.295 165 L HN 0.884 nan 8.230 nan 0.000 0.438 166 F N 0.906 120.726 119.950 -0.217 0.000 2.250 166 F HA -0.163 4.359 4.527 -0.007 0.000 0.301 166 F C 1.934 177.711 175.800 -0.038 0.000 1.077 166 F CA 1.115 59.055 58.000 -0.099 0.000 1.348 166 F CB -0.586 38.435 39.000 0.036 0.000 1.040 166 F HN 0.415 nan 8.300 nan 0.000 0.509 167 I N -1.151 118.891 120.570 -0.881 0.000 2.850 167 I HA -0.147 4.018 4.170 -0.008 0.000 0.266 167 I C 0.914 176.809 176.117 -0.369 0.000 1.257 167 I CA 1.259 62.130 61.300 -0.716 0.000 1.465 167 I CB -0.754 36.837 38.000 -0.681 0.000 1.091 167 I HN 0.028 nan 8.210 nan 0.000 0.467 168 D N 1.739 121.982 120.400 -0.260 0.000 2.323 168 D HA -0.001 4.634 4.640 -0.008 0.000 0.209 168 D C 1.646 177.862 176.300 -0.140 0.000 0.973 168 D CA 0.848 54.740 54.000 -0.180 0.000 0.874 168 D CB 0.175 40.889 40.800 -0.144 0.000 0.930 168 D HN 0.529 nan 8.370 nan 0.000 0.521 169 K N -0.096 120.231 120.400 -0.122 0.000 2.402 169 K HA 0.206 4.521 4.320 -0.008 0.000 0.204 169 K C 0.861 177.433 176.600 -0.047 0.000 1.056 169 K CA -0.160 56.078 56.287 -0.082 0.000 1.069 169 K CB 0.774 33.231 32.500 -0.073 0.000 0.888 169 K HN 0.168 nan 8.250 nan 0.000 0.546 170 M N 0.392 119.965 119.600 -0.045 0.000 2.198 170 M HA 0.196 4.671 4.480 -0.008 0.000 0.315 170 M C -0.047 176.256 176.300 0.005 0.000 1.134 170 M CA -0.019 55.301 55.300 0.034 0.000 1.171 170 M CB 0.414 33.048 32.600 0.058 0.000 1.413 170 M HN -0.239 nan 8.290 nan 0.000 0.467 171 D N 1.476 121.903 120.400 0.045 0.000 2.359 171 D HA 0.095 4.730 4.640 -0.008 0.000 0.250 171 D C 0.947 177.273 176.300 0.043 0.000 1.264 171 D CA 0.051 54.067 54.000 0.027 0.000 0.911 171 D CB 0.834 41.657 40.800 0.038 0.000 1.056 171 D HN 0.761 nan 8.370 nan 0.000 0.499 172 S N 3.961 119.656 115.700 -0.008 0.000 2.447 172 S HA -0.130 4.335 4.470 -0.008 0.000 0.233 172 S C 1.609 176.230 174.600 0.035 0.000 1.006 172 S CA 0.412 58.598 58.200 -0.024 0.000 0.957 172 S CB -0.064 63.067 63.200 -0.115 0.000 0.773 172 S HN 0.502 nan 8.310 nan 0.000 0.507 173 R N 1.227 121.745 120.500 0.029 0.000 2.316 173 R HA 0.025 4.361 4.340 -0.008 0.000 0.202 173 R C 1.655 177.999 176.300 0.074 0.000 1.029 173 R CA 1.336 57.458 56.100 0.038 0.000 1.018 173 R CB -0.400 29.908 30.300 0.013 0.000 0.888 173 R HN 0.777 nan 8.270 nan 0.000 0.471 174 T N -3.028 111.594 114.554 0.114 0.000 3.054 174 T HA 0.092 4.437 4.350 -0.008 0.000 0.255 174 T C 0.271 175.093 174.700 0.204 0.000 1.035 174 T CA -0.500 61.678 62.100 0.130 0.000 0.941 174 T CB -0.123 68.819 68.868 0.123 0.000 1.026 174 T HN -0.012 nan 8.240 nan 0.000 0.533 175 F N 3.085 123.072 119.950 0.061 0.000 2.529 175 F HA 0.490 5.013 4.527 -0.006 0.000 0.365 175 F C 0.324 176.199 175.800 0.123 0.000 1.102 175 F CA 0.428 58.490 58.000 0.103 0.000 1.271 175 F CB 0.813 39.821 39.000 0.014 0.000 1.120 175 F HN 0.118 nan 8.300 nan 0.000 0.579 176 T N 6.055 120.453 114.554 -0.261 0.000 2.932 176 T HA 0.261 4.606 4.350 -0.008 0.000 0.318 176 T C -0.854 173.731 174.700 -0.192 0.000 1.265 176 T CA -1.011 61.019 62.100 -0.117 0.000 1.036 176 T CB 0.616 69.475 68.868 -0.015 0.000 1.209 176 T HN 0.650 nan 8.240 nan 0.000 0.484 177 N N 1.782 120.350 118.700 -0.221 0.000 2.441 177 N HA 0.028 4.763 4.740 -0.008 0.000 0.251 177 N C 1.913 177.118 175.510 -0.509 0.000 1.242 177 N CA 0.438 53.089 53.050 -0.666 0.000 0.898 177 N CB 1.513 39.301 38.487 -1.164 0.000 1.100 177 N HN 0.616 nan 8.380 nan 0.000 0.443 178 V N 1.068 120.694 119.914 -0.479 0.000 2.913 178 V HA -0.180 3.935 4.120 -0.008 0.000 0.260 178 V C 1.461 177.481 176.094 -0.123 0.000 1.098 178 V CA 1.196 63.366 62.300 -0.217 0.000 1.121 178 V CB -1.281 30.452 31.823 -0.149 0.000 0.714 178 V HN 0.726 nan 8.190 nan 0.000 0.487 179 Y N -2.648 117.598 120.300 -0.090 0.000 2.529 179 Y HA 0.455 5.000 4.550 -0.008 0.000 0.290 179 Y C 0.746 176.504 175.900 -0.236 0.000 1.177 179 Y CA -2.183 55.828 58.100 -0.149 0.000 1.305 179 Y CB -1.034 37.319 38.460 -0.178 0.000 1.047 179 Y HN 0.325 nan 8.280 nan 0.000 0.522 180 W N 3.052 124.304 121.300 -0.080 0.000 2.573 180 W HA 0.644 5.299 4.660 -0.008 0.000 0.326 180 W C -0.255 176.248 176.519 -0.027 0.000 1.049 180 W CA -1.095 56.246 57.345 -0.007 0.000 1.220 180 W CB 1.658 31.082 29.460 -0.061 0.000 1.373 180 W HN -0.054 nan 8.180 nan 0.000 0.507 181 M N 1.185 120.940 119.600 0.259 0.000 2.578 181 M HA 0.541 5.016 4.480 -0.008 0.000 0.276 181 M C -1.729 174.669 176.300 0.163 0.000 1.245 181 M CA -1.118 54.276 55.300 0.156 0.000 0.871 181 M CB 2.165 34.807 32.600 0.069 0.000 1.722 181 M HN 0.261 nan 8.290 nan 0.000 0.473 182 K N 1.862 122.333 120.400 0.118 0.000 2.172 182 K HA 0.691 5.006 4.320 -0.008 0.000 0.276 182 K C -0.621 176.021 176.600 0.071 0.000 1.013 182 K CA -0.592 55.755 56.287 0.100 0.000 0.913 182 K CB 1.869 34.419 32.500 0.083 0.000 1.055 182 K HN 0.594 nan 8.250 nan 0.000 0.461 183 V N -0.505 119.446 119.914 0.063 0.000 3.074 183 V HA 0.461 4.577 4.120 -0.008 0.000 0.314 183 V C -0.494 175.622 176.094 0.037 0.000 1.117 183 V CA -1.353 60.972 62.300 0.041 0.000 1.014 183 V CB 1.828 33.671 31.823 0.033 0.000 1.057 183 V HN 0.607 nan 8.190 nan 0.000 0.438 184 N N 1.779 120.495 118.700 0.026 0.000 2.529 184 N HA 0.340 5.075 4.740 -0.008 0.000 0.278 184 N C -0.632 174.890 175.510 0.020 0.000 1.146 184 N CA -0.261 52.803 53.050 0.023 0.000 0.980 184 N CB 0.897 39.393 38.487 0.016 0.000 1.124 184 N HN 0.791 nan 8.380 nan 0.000 0.458 185 D N 0.000 120.412 120.400 0.021 0.000 6.856 185 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 185 D CA 0.000 54.011 54.000 0.018 0.000 0.868 185 D CB 0.000 40.812 40.800 0.020 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683