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 1byl_1_A DATA FIRST_RESID 0 DATA SEQUENCE FMAKLTSAVP VLTARDVAGA VEFWTDRLGF SRDFVEDDFA GVVRDDVTLF DATA SEQUENCE ISAVQDQVVP DNTLAWVWVR GLDELYAEWS EVVSTNFRDA SGPAMTEIGE DATA SEQUENCE QPWGREFALR DPAGNCVHFV AE 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 F HA 0.000 nan 4.527 nan 0.000 0.279 0 F C 0.000 175.797 175.800 -0.005 0.000 0.967 0 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 0 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 1 M N 5.459 124.829 119.600 -0.384 0.000 2.393 1 M HA 0.845 5.324 4.480 -0.001 0.000 0.299 1 M C -0.986 175.117 176.300 -0.330 0.000 1.103 1 M CA -0.532 54.642 55.300 -0.210 0.000 0.910 1 M CB 1.950 34.482 32.600 -0.114 0.000 1.659 1 M HN 0.736 nan 8.290 nan 0.000 0.445 2 A N 4.290 127.022 122.820 -0.147 0.000 2.498 2 A HA 0.398 4.717 4.320 -0.001 0.000 0.239 2 A C -0.663 176.853 177.584 -0.112 0.000 1.068 2 A CA 0.087 52.057 52.037 -0.112 0.000 0.766 2 A CB 0.226 19.224 19.000 -0.003 0.000 1.003 2 A HN 0.704 nan 8.150 nan 0.000 0.497 3 K N 2.426 122.761 120.400 -0.108 0.000 2.292 3 K HA 0.448 4.768 4.320 -0.001 0.000 0.257 3 K C -0.981 175.588 176.600 -0.052 0.000 0.940 3 K CA -0.262 55.974 56.287 -0.086 0.000 0.811 3 K CB 1.676 34.116 32.500 -0.100 0.000 1.120 3 K HN 0.644 nan 8.250 nan 0.000 0.428 4 L N 2.742 123.938 121.223 -0.045 0.000 2.265 4 L HA 0.220 4.560 4.340 -0.001 0.000 0.288 4 L C 1.623 178.471 176.870 -0.036 0.000 1.058 4 L CA -0.279 54.541 54.840 -0.033 0.000 0.809 4 L CB 0.889 42.929 42.059 -0.031 0.000 1.179 4 L HN 0.787 nan 8.230 nan 0.000 0.429 5 T N -2.223 112.315 114.554 -0.027 0.000 3.039 5 T HA 0.122 4.471 4.350 -0.001 0.000 0.250 5 T C 0.657 175.340 174.700 -0.028 0.000 1.052 5 T CA 0.421 62.504 62.100 -0.027 0.000 1.125 5 T CB 0.321 69.178 68.868 -0.018 0.000 0.908 5 T HN 0.630 nan 8.240 nan 0.000 0.473 6 S N -0.330 115.355 115.700 -0.024 0.000 2.595 6 S HA 0.759 5.228 4.470 -0.001 0.000 0.270 6 S C -1.438 173.143 174.600 -0.030 0.000 1.145 6 S CA -0.699 57.484 58.200 -0.029 0.000 0.825 6 S CB 1.288 64.475 63.200 -0.021 0.000 1.107 6 S HN 0.960 nan 8.310 nan 0.000 0.461 7 A N 0.528 123.323 122.820 -0.041 0.000 2.469 7 A HA 0.895 5.214 4.320 -0.001 0.000 0.299 7 A C -1.290 176.241 177.584 -0.087 0.000 1.098 7 A CA -0.904 51.103 52.037 -0.050 0.000 0.737 7 A CB 1.896 20.873 19.000 -0.039 0.000 1.312 7 A HN 1.386 nan 8.150 nan 0.000 0.414 8 V N 2.701 122.531 119.914 -0.141 0.000 2.443 8 V HA 0.418 4.538 4.120 -0.001 0.000 0.293 8 V C -2.365 173.608 176.094 -0.201 0.000 1.021 8 V CA -1.191 60.945 62.300 -0.273 0.000 0.848 8 V CB 1.445 32.883 31.823 -0.643 0.000 0.998 8 V HN 0.881 nan 8.190 nan 0.000 0.424 9 P HA 0.344 nan 4.420 nan 0.000 0.272 9 P C -0.994 176.269 177.300 -0.062 0.000 1.223 9 P CA -0.250 62.810 63.100 -0.067 0.000 0.784 9 P CB 0.815 32.483 31.700 -0.053 0.000 0.923 10 V N 3.557 123.484 119.914 0.021 0.000 2.378 10 V HA 0.263 4.383 4.120 -0.001 0.000 0.288 10 V C 0.226 176.343 176.094 0.039 0.000 1.016 10 V CA -0.537 61.820 62.300 0.094 0.000 0.840 10 V CB 0.925 32.869 31.823 0.200 0.000 0.994 10 V HN 0.399 nan 8.190 nan 0.000 0.431 11 L N 4.287 125.497 121.223 -0.021 0.000 2.421 11 L HA 0.688 5.027 4.340 -0.001 0.000 0.263 11 L C 0.658 177.540 176.870 0.020 0.000 1.122 11 L CA -0.248 54.572 54.840 -0.034 0.000 0.804 11 L CB 1.700 43.675 42.059 -0.139 0.000 1.150 11 L HN 0.749 nan 8.230 nan 0.000 0.457 12 T N -1.088 113.486 114.554 0.033 0.000 2.908 12 T HA 0.863 5.212 4.350 -0.001 0.000 0.290 12 T C -0.680 174.044 174.700 0.039 0.000 1.034 12 T CA -0.787 61.341 62.100 0.047 0.000 1.010 12 T CB 2.246 71.144 68.868 0.050 0.000 1.068 12 T HN 0.809 nan 8.240 nan 0.000 0.481 13 A N 1.420 124.264 122.820 0.040 0.000 2.574 13 A HA 0.660 4.980 4.320 -0.001 0.000 0.297 13 A C 0.735 178.335 177.584 0.027 0.000 1.062 13 A CA -0.982 51.073 52.037 0.030 0.000 0.686 13 A CB 1.480 20.499 19.000 0.032 0.000 1.285 13 A HN 0.817 nan 8.150 nan 0.000 0.403 14 R N -0.073 120.436 120.500 0.015 0.000 2.115 14 R HA -0.037 4.302 4.340 -0.001 0.000 0.226 14 R C -0.481 175.828 176.300 0.015 0.000 1.100 14 R CA 1.347 57.455 56.100 0.013 0.000 0.980 14 R CB 0.232 30.534 30.300 0.004 0.000 0.875 14 R HN 0.712 nan 8.270 nan 0.000 0.445 15 D N 0.307 120.714 120.400 0.012 0.000 2.458 15 D HA 0.096 4.735 4.640 -0.001 0.000 0.258 15 D C 0.939 177.252 176.300 0.023 0.000 1.134 15 D CA -0.234 53.774 54.000 0.014 0.000 0.915 15 D CB 1.218 42.020 40.800 0.004 0.000 1.028 15 D HN -0.269 nan 8.370 nan 0.000 0.508 16 V N 3.307 123.239 119.914 0.029 0.000 2.252 16 V HA -0.280 3.840 4.120 -0.001 0.000 0.249 16 V C 2.555 178.665 176.094 0.027 0.000 1.056 16 V CA 2.326 64.643 62.300 0.029 0.000 1.022 16 V CB -0.851 30.992 31.823 0.033 0.000 0.641 16 V HN 0.659 nan 8.190 nan 0.000 0.445 17 A N 0.430 123.264 122.820 0.025 0.000 1.927 17 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 17 A C 2.400 180.007 177.584 0.038 0.000 1.185 17 A CA 2.350 54.402 52.037 0.025 0.000 0.639 17 A CB -1.329 17.684 19.000 0.022 0.000 0.820 17 A HN 0.588 nan 8.150 nan 0.000 0.451 18 G N -1.096 107.725 108.800 0.036 0.000 2.422 18 G HA2 0.094 4.053 3.960 -0.001 0.000 0.218 18 G HA3 0.094 4.053 3.960 -0.001 0.000 0.218 18 G C 1.687 176.639 174.900 0.087 0.000 1.140 18 G CA 1.271 46.397 45.100 0.044 0.000 0.775 18 G HN 0.820 nan 8.290 nan 0.000 0.545 19 A N 0.276 123.154 122.820 0.096 0.000 1.902 19 A HA 0.085 4.404 4.320 -0.001 0.000 0.217 19 A C 2.580 180.350 177.584 0.309 0.000 1.181 19 A CA 1.745 53.900 52.037 0.196 0.000 0.623 19 A CB -0.569 18.517 19.000 0.143 0.000 0.818 19 A HN 0.232 nan 8.150 nan 0.000 0.443 20 V N 0.207 120.214 119.914 0.156 0.000 2.358 20 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 20 V C 2.544 178.718 176.094 0.134 0.000 1.047 20 V CA 2.268 64.639 62.300 0.117 0.000 1.035 20 V CB -0.743 31.091 31.823 0.018 0.000 0.658 20 V HN 0.821 nan 8.190 nan 0.000 0.452 21 E N -0.104 120.161 120.200 0.109 0.000 2.085 21 E HA -0.299 4.050 4.350 -0.001 0.000 0.194 21 E C 2.137 178.786 176.600 0.081 0.000 0.994 21 E CA 1.905 58.353 56.400 0.079 0.000 0.801 21 E CB -0.276 29.462 29.700 0.064 0.000 0.743 21 E HN 0.554 nan 8.360 nan 0.000 0.453 22 F N -0.120 119.800 119.950 -0.050 0.000 2.075 22 F HA -0.140 4.387 4.527 -0.001 0.000 0.297 22 F C 1.633 177.280 175.800 -0.255 0.000 1.113 22 F CA 1.766 59.661 58.000 -0.174 0.000 1.218 22 F CB -0.551 38.303 39.000 -0.245 0.000 0.984 22 F HN 0.082 nan 8.300 nan 0.000 0.472 23 W N 0.745 121.946 121.300 -0.166 0.000 2.425 23 W HA -0.112 4.548 4.660 -0.001 0.000 0.277 23 W C 2.748 179.132 176.519 -0.225 0.000 1.231 23 W CA 2.183 59.299 57.345 -0.380 0.000 1.248 23 W CB -0.778 28.461 29.460 -0.369 0.000 1.117 23 W HN 0.187 nan 8.180 nan 0.000 0.568 24 T N -3.960 110.635 114.554 0.069 0.000 2.980 24 T HA -0.057 4.293 4.350 -0.001 0.000 0.239 24 T C 1.343 176.052 174.700 0.014 0.000 1.011 24 T CA 1.172 63.335 62.100 0.106 0.000 1.171 24 T CB -0.694 68.237 68.868 0.104 0.000 0.873 24 T HN -0.180 nan 8.240 nan 0.000 0.431 25 D N 1.484 121.864 120.400 -0.034 0.000 2.178 25 D HA 0.007 4.646 4.640 -0.001 0.000 0.201 25 D C 2.319 178.547 176.300 -0.120 0.000 0.980 25 D CA 0.957 54.927 54.000 -0.051 0.000 0.842 25 D CB -0.093 40.686 40.800 -0.035 0.000 0.948 25 D HN 0.472 nan 8.370 nan 0.000 0.472 26 R N -0.492 119.847 120.500 -0.268 0.000 2.167 26 R HA 0.279 4.618 4.340 -0.001 0.000 0.201 26 R C 2.035 178.058 176.300 -0.461 0.000 1.024 26 R CA 0.085 55.949 56.100 -0.393 0.000 1.053 26 R CB 0.327 30.291 30.300 -0.561 0.000 0.987 26 R HN 0.115 nan 8.270 nan 0.000 0.493 27 L N -0.335 120.563 121.223 -0.542 0.000 2.607 27 L HA 0.292 4.631 4.340 -0.001 0.000 0.228 27 L C 0.826 177.875 176.870 0.300 0.000 1.123 27 L CA 0.443 55.049 54.840 -0.391 0.000 0.890 27 L CB 0.450 42.000 42.059 -0.848 0.000 1.103 27 L HN 0.497 nan 8.230 nan 0.000 0.468 28 G N -0.103 108.820 108.800 0.206 0.000 2.141 28 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.242 28 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.242 28 G C 0.048 175.095 174.900 0.245 0.000 0.982 28 G CA -0.399 44.831 45.100 0.216 0.000 0.662 28 G HN 0.122 nan 8.290 nan 0.000 0.527 29 F N 1.609 121.637 119.950 0.130 0.000 2.378 29 F HA 0.681 5.207 4.527 -0.001 0.000 0.319 29 F C 1.121 176.971 175.800 0.084 0.000 1.155 29 F CA -0.140 57.947 58.000 0.145 0.000 1.157 29 F CB 1.442 40.566 39.000 0.207 0.000 1.252 29 F HN 0.050 nan 8.300 nan 0.000 0.550 30 S N 0.381 116.221 115.700 0.233 0.000 2.638 30 S HA 0.561 5.031 4.470 -0.001 0.000 0.298 30 S C -0.408 174.263 174.600 0.117 0.000 1.111 30 S CA -1.022 57.260 58.200 0.136 0.000 1.027 30 S CB 1.434 64.686 63.200 0.087 0.000 1.064 30 S HN 0.382 nan 8.310 nan 0.000 0.525 31 R N 0.984 121.524 120.500 0.067 0.000 2.442 31 R HA 0.154 4.493 4.340 -0.001 0.000 0.291 31 R C 0.129 176.441 176.300 0.019 0.000 1.069 31 R CA -0.123 55.986 56.100 0.015 0.000 1.022 31 R CB 0.349 30.653 30.300 0.007 0.000 0.976 31 R HN 0.662 nan 8.270 nan 0.000 0.443 32 D N 1.907 122.287 120.400 -0.034 0.000 2.566 32 D HA 0.070 4.709 4.640 -0.001 0.000 0.253 32 D C -0.494 175.887 176.300 0.135 0.000 0.992 32 D CA 0.794 54.830 54.000 0.060 0.000 0.940 32 D CB 0.452 41.307 40.800 0.091 0.000 1.095 32 D HN 0.362 nan 8.370 nan 0.000 0.480 33 F N -1.485 118.457 119.950 -0.014 0.000 2.665 33 F HA 0.615 5.142 4.527 -0.001 0.000 0.308 33 F C -1.857 173.900 175.800 -0.071 0.000 1.112 33 F CA -1.372 56.605 58.000 -0.038 0.000 0.972 33 F CB 1.155 40.121 39.000 -0.056 0.000 1.295 33 F HN -0.302 nan 8.300 nan 0.000 0.440 34 V N 2.759 122.741 119.914 0.113 0.000 2.462 34 V HA 0.434 4.554 4.120 -0.001 0.000 0.288 34 V C -0.576 175.596 176.094 0.130 0.000 1.020 34 V CA -0.500 61.810 62.300 0.018 0.000 0.857 34 V CB 1.062 32.876 31.823 -0.015 0.000 1.013 34 V HN 0.833 nan 8.190 nan 0.000 0.431 35 E N 1.920 122.229 120.200 0.181 0.000 2.446 35 E HA 0.277 4.626 4.350 -0.001 0.000 0.251 35 E C 0.493 177.162 176.600 0.115 0.000 1.087 35 E CA -0.495 56.006 56.400 0.168 0.000 0.937 35 E CB 1.739 31.580 29.700 0.234 0.000 1.254 35 E HN 0.704 nan 8.360 nan 0.000 0.479 36 D N -0.159 120.299 120.400 0.097 0.000 2.277 36 D HA -0.126 4.513 4.640 -0.001 0.000 0.208 36 D C 0.198 176.546 176.300 0.080 0.000 0.962 36 D CA 0.983 55.026 54.000 0.072 0.000 0.865 36 D CB 0.226 41.058 40.800 0.053 0.000 0.939 36 D HN 0.318 nan 8.370 nan 0.000 0.510 37 D N -1.597 118.874 120.400 0.119 0.000 2.599 37 D HA 0.141 4.780 4.640 -0.001 0.000 0.249 37 D C -0.627 175.823 176.300 0.250 0.000 1.313 37 D CA -0.601 53.476 54.000 0.129 0.000 0.815 37 D CB -0.382 40.472 40.800 0.089 0.000 1.077 37 D HN 0.081 nan 8.370 nan 0.000 0.492 38 F N 0.913 120.882 119.950 0.030 0.000 2.651 38 F HA 0.609 5.136 4.527 -0.001 0.000 0.327 38 F C -2.003 173.825 175.800 0.047 0.000 1.133 38 F CA -0.951 57.074 58.000 0.042 0.000 1.076 38 F CB 1.099 40.136 39.000 0.063 0.000 1.315 38 F HN 0.110 nan 8.300 nan 0.000 0.499 39 A N 2.882 125.337 122.820 -0.610 0.000 2.594 39 A HA 0.955 5.274 4.320 -0.001 0.000 0.291 39 A C -1.119 175.722 177.584 -1.237 0.000 1.105 39 A CA -0.420 51.088 52.037 -0.881 0.000 0.694 39 A CB 1.684 20.417 19.000 -0.444 0.000 1.291 39 A HN 1.531 nan 8.150 nan 0.000 0.410 40 G N -0.266 107.584 108.800 -1.584 0.000 2.643 40 G HA2 0.697 4.657 3.960 -0.001 0.000 0.305 40 G HA3 0.697 4.657 3.960 -0.001 0.000 0.305 40 G C -0.676 173.991 174.900 -0.389 0.000 1.387 40 G CA 0.045 44.642 45.100 -0.838 0.000 0.982 40 G HN 1.871 nan 8.290 nan 0.000 0.501 41 V N -0.093 119.743 119.914 -0.130 0.000 2.815 41 V HA 0.919 5.039 4.120 -0.001 0.000 0.314 41 V C -0.521 175.715 176.094 0.237 0.000 1.064 41 V CA -1.066 61.260 62.300 0.044 0.000 0.952 41 V CB 1.669 33.515 31.823 0.038 0.000 1.020 41 V HN 0.615 nan 8.190 nan 0.000 0.439 42 V N 3.082 123.180 119.914 0.307 0.000 2.925 42 V HA 0.764 4.883 4.120 -0.001 0.000 0.311 42 V C -0.395 175.738 176.094 0.065 0.000 1.104 42 V CA -0.726 61.710 62.300 0.228 0.000 0.954 42 V CB 2.108 34.004 31.823 0.121 0.000 1.022 42 V HN 1.147 nan 8.190 nan 0.000 0.427 43 R N 2.518 122.919 120.500 -0.166 0.000 2.508 43 R HA 0.441 4.781 4.340 -0.001 0.000 0.283 43 R C -0.593 175.593 176.300 -0.189 0.000 1.120 43 R CA -0.214 55.666 56.100 -0.365 0.000 0.958 43 R CB 1.322 31.014 30.300 -1.014 0.000 1.215 43 R HN 0.926 nan 8.270 nan 0.000 0.427 44 D N 2.016 122.354 120.400 -0.104 0.000 3.452 44 D HA -0.253 4.387 4.640 -0.001 0.000 0.164 44 D C -0.251 176.040 176.300 -0.015 0.000 1.074 44 D CA 1.541 55.512 54.000 -0.048 0.000 1.069 44 D CB -0.301 40.470 40.800 -0.049 0.000 0.527 44 D HN 0.730 nan 8.370 nan 0.000 0.558 45 D N 0.564 120.968 120.400 0.006 0.000 2.319 45 D HA 0.184 4.823 4.640 -0.001 0.000 0.230 45 D C -0.023 176.300 176.300 0.038 0.000 1.094 45 D CA 0.280 54.294 54.000 0.023 0.000 0.856 45 D CB 0.344 41.160 40.800 0.027 0.000 0.915 45 D HN -0.029 nan 8.370 nan 0.000 0.517 46 V N 0.746 120.687 119.914 0.046 0.000 2.417 46 V HA 0.305 4.425 4.120 -0.001 0.000 0.291 46 V C 0.339 176.499 176.094 0.110 0.000 1.024 46 V CA -0.395 61.957 62.300 0.088 0.000 0.861 46 V CB 2.134 34.053 31.823 0.160 0.000 0.985 46 V HN -0.109 nan 8.190 nan 0.000 0.436 47 T N 6.486 121.075 114.554 0.058 0.000 2.856 47 T HA 0.754 5.103 4.350 -0.001 0.000 0.283 47 T C -0.610 174.043 174.700 -0.078 0.000 1.008 47 T CA -0.368 61.749 62.100 0.028 0.000 0.997 47 T CB 1.212 70.058 68.868 -0.036 0.000 0.992 47 T HN 0.362 nan 8.240 nan 0.000 0.454 48 L N 2.758 123.932 121.223 -0.082 0.000 2.401 48 L HA 0.641 4.981 4.340 -0.001 0.000 0.266 48 L C -1.082 175.727 176.870 -0.101 0.000 0.991 48 L CA -1.024 53.689 54.840 -0.212 0.000 0.818 48 L CB 1.633 43.463 42.059 -0.382 0.000 1.321 48 L HN 0.455 nan 8.230 nan 0.000 0.413 49 F N 2.539 122.375 119.950 -0.190 0.000 2.432 49 F HA 0.600 5.127 4.527 -0.001 0.000 0.329 49 F C 0.262 175.907 175.800 -0.257 0.000 1.076 49 F CA -1.302 56.547 58.000 -0.252 0.000 1.018 49 F CB 1.629 40.586 39.000 -0.071 0.000 1.201 49 F HN 0.131 nan 8.300 nan 0.000 0.489 50 I N 1.474 121.970 120.570 -0.125 0.000 2.447 50 I HA 0.285 4.454 4.170 -0.001 0.000 0.287 50 I C -0.491 175.652 176.117 0.042 0.000 1.023 50 I CA -0.454 60.798 61.300 -0.079 0.000 1.083 50 I CB 1.978 39.895 38.000 -0.138 0.000 1.245 50 I HN 0.391 nan 8.210 nan 0.000 0.434 51 S N 4.168 119.957 115.700 0.149 0.000 2.532 51 S HA 0.810 5.279 4.470 -0.001 0.000 0.301 51 S C -0.343 174.340 174.600 0.137 0.000 1.083 51 S CA -0.444 57.906 58.200 0.249 0.000 1.025 51 S CB 1.695 65.070 63.200 0.292 0.000 1.056 51 S HN 0.669 nan 8.310 nan 0.000 0.494 52 A N 2.470 125.367 122.820 0.129 0.000 2.354 52 A HA 0.706 5.026 4.320 -0.001 0.000 0.269 52 A C -0.007 177.611 177.584 0.056 0.000 1.109 52 A CA -0.326 51.757 52.037 0.077 0.000 0.800 52 A CB 0.090 19.131 19.000 0.069 0.000 1.045 52 A HN 1.499 nan 8.150 nan 0.000 0.489 53 V N 0.178 120.116 119.914 0.041 0.000 3.159 53 V HA 0.520 4.640 4.120 -0.001 0.000 0.308 53 V C 0.180 176.288 176.094 0.022 0.000 1.190 53 V CA -0.595 61.724 62.300 0.031 0.000 1.037 53 V CB 1.446 33.288 31.823 0.031 0.000 1.060 53 V HN 0.913 nan 8.190 nan 0.000 0.437 54 Q N -0.174 119.636 119.800 0.017 0.000 2.394 54 Q HA 0.206 4.546 4.340 -0.001 0.000 0.218 54 Q C 0.053 176.059 176.000 0.010 0.000 0.907 54 Q CA 0.377 56.188 55.803 0.012 0.000 0.919 54 Q CB 0.452 29.196 28.738 0.010 0.000 1.051 54 Q HN 0.861 nan 8.270 nan 0.000 0.538 55 D N 0.521 120.928 120.400 0.011 0.000 2.277 55 D HA -0.016 4.623 4.640 -0.001 0.000 0.249 55 D C 0.524 176.829 176.300 0.010 0.000 1.134 55 D CA 0.050 54.056 54.000 0.010 0.000 0.863 55 D CB 1.710 42.517 40.800 0.011 0.000 1.143 55 D HN -0.077 nan 8.370 nan 0.000 0.458 56 Q N 3.124 122.928 119.800 0.006 0.000 2.291 56 Q HA -0.104 4.236 4.340 -0.001 0.000 0.206 56 Q C 1.591 177.595 176.000 0.007 0.000 0.976 56 Q CA 1.044 56.849 55.803 0.003 0.000 0.875 56 Q CB -0.344 28.392 28.738 -0.004 0.000 0.927 56 Q HN 0.421 nan 8.270 nan 0.000 0.450 57 V N -0.864 119.056 119.914 0.010 0.000 2.867 57 V HA -0.143 3.976 4.120 -0.001 0.000 0.260 57 V C 1.732 177.839 176.094 0.022 0.000 1.099 57 V CA 1.429 63.738 62.300 0.015 0.000 1.122 57 V CB -0.158 31.674 31.823 0.015 0.000 0.708 57 V HN 0.308 nan 8.190 nan 0.000 0.490 58 V N 0.799 120.726 119.914 0.022 0.000 2.244 58 V HA -0.076 4.044 4.120 -0.001 0.000 0.244 58 V C 0.267 176.381 176.094 0.033 0.000 1.042 58 V CA 2.586 64.903 62.300 0.029 0.000 1.006 58 V CB -1.775 30.065 31.823 0.029 0.000 0.641 58 V HN 0.504 nan 8.190 nan 0.000 0.446 59 P HA -0.113 nan 4.420 nan 0.000 0.218 59 P C 0.948 178.267 177.300 0.032 0.000 1.148 59 P CA 1.316 64.435 63.100 0.031 0.000 0.822 59 P CB -0.062 31.650 31.700 0.020 0.000 0.784 60 D N -1.703 118.712 120.400 0.026 0.000 2.371 60 D HA -0.034 4.606 4.640 -0.001 0.000 0.221 60 D C 1.006 177.334 176.300 0.046 0.000 0.986 60 D CA 0.829 54.846 54.000 0.028 0.000 0.899 60 D CB -0.387 40.424 40.800 0.018 0.000 0.902 60 D HN 0.235 nan 8.370 nan 0.000 0.530 61 N N -0.418 118.311 118.700 0.049 0.000 2.170 61 N HA 0.024 4.764 4.740 -0.001 0.000 0.222 61 N C -0.391 175.162 175.510 0.071 0.000 1.218 61 N CA 0.079 53.166 53.050 0.062 0.000 0.889 61 N CB 1.338 39.856 38.487 0.053 0.000 1.083 61 N HN -0.062 nan 8.380 nan 0.000 0.520 62 T N 1.692 116.286 114.554 0.067 0.000 2.856 62 T HA 0.515 4.865 4.350 -0.001 0.000 0.292 62 T C 0.289 175.042 174.700 0.089 0.000 0.980 62 T CA 0.039 62.182 62.100 0.071 0.000 1.091 62 T CB 1.421 70.323 68.868 0.057 0.000 0.936 62 T HN -0.027 nan 8.240 nan 0.000 0.503 63 L N 1.685 122.975 121.223 0.112 0.000 2.327 63 L HA 0.934 5.273 4.340 -0.001 0.000 0.258 63 L C -0.349 176.613 176.870 0.154 0.000 1.024 63 L CA -1.191 53.742 54.840 0.156 0.000 0.825 63 L CB 1.998 44.229 42.059 0.287 0.000 1.386 63 L HN 0.757 nan 8.230 nan 0.000 0.417 64 A N 0.215 123.126 122.820 0.151 0.000 2.604 64 A HA 0.639 4.958 4.320 -0.001 0.000 0.295 64 A C -2.368 175.280 177.584 0.106 0.000 1.067 64 A CA -0.511 51.614 52.037 0.146 0.000 0.683 64 A CB 1.456 20.454 19.000 -0.005 0.000 1.281 64 A HN 0.650 nan 8.150 nan 0.000 0.407 65 W N 1.833 123.028 121.300 -0.176 0.000 2.656 65 W HA 0.589 5.249 4.660 -0.001 0.000 0.327 65 W C -1.344 175.055 176.519 -0.200 0.000 1.041 65 W CA -0.478 56.685 57.345 -0.302 0.000 1.229 65 W CB 2.235 31.516 29.460 -0.298 0.000 1.397 65 W HN 0.575 nan 8.180 nan 0.000 0.479 66 V N 3.694 123.437 119.914 -0.285 0.000 2.656 66 V HA 0.431 4.551 4.120 -0.001 0.000 0.307 66 V C -0.428 175.630 176.094 -0.059 0.000 1.051 66 V CA -0.790 61.476 62.300 -0.056 0.000 0.893 66 V CB 2.454 34.162 31.823 -0.191 0.000 0.999 66 V HN 0.452 nan 8.190 nan 0.000 0.426 67 W N 3.603 124.957 121.300 0.089 0.000 2.512 67 W HA 0.756 5.416 4.660 -0.001 0.000 0.335 67 W C -0.519 176.072 176.519 0.119 0.000 1.088 67 W CA -0.473 56.937 57.345 0.109 0.000 1.236 67 W CB 2.024 31.538 29.460 0.091 0.000 1.307 67 W HN 0.473 nan 8.180 nan 0.000 0.567 68 V N 3.709 123.771 119.914 0.246 0.000 2.971 68 V HA 0.568 4.688 4.120 -0.001 0.000 0.309 68 V C -0.993 175.178 176.094 0.128 0.000 1.130 68 V CA -1.240 61.157 62.300 0.162 0.000 0.964 68 V CB 2.277 34.162 31.823 0.103 0.000 1.029 68 V HN 0.601 nan 8.190 nan 0.000 0.427 69 R N 4.031 124.584 120.500 0.088 0.000 2.207 69 R HA 0.636 4.975 4.340 -0.001 0.000 0.334 69 R C 0.547 176.865 176.300 0.030 0.000 1.013 69 R CA 0.175 56.314 56.100 0.065 0.000 0.858 69 R CB 1.331 31.661 30.300 0.051 0.000 1.094 69 R HN 1.660 nan 8.270 nan 0.000 0.457 70 G N 3.288 112.108 108.800 0.033 0.000 2.467 70 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.242 70 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.242 70 G C 0.391 175.300 174.900 0.014 0.000 1.127 70 G CA -0.544 44.563 45.100 0.012 0.000 0.924 70 G HN 0.570 nan 8.290 nan 0.000 0.499 71 L N 0.126 121.382 121.223 0.055 0.000 1.994 71 L HA -0.046 4.294 4.340 -0.001 0.000 0.208 71 L C 2.351 179.310 176.870 0.149 0.000 1.071 71 L CA 3.111 58.023 54.840 0.120 0.000 0.745 71 L CB -0.721 41.421 42.059 0.138 0.000 0.892 71 L HN 0.463 nan 8.230 nan 0.000 0.431 72 D N -0.357 120.094 120.400 0.085 0.000 2.158 72 D HA -0.218 4.422 4.640 -0.001 0.000 0.197 72 D C 2.129 178.464 176.300 0.059 0.000 0.995 72 D CA 1.086 55.122 54.000 0.060 0.000 0.846 72 D CB 0.087 40.894 40.800 0.011 0.000 0.941 72 D HN 0.299 nan 8.370 nan 0.000 0.456 73 E N -0.042 120.163 120.200 0.008 0.000 2.152 73 E HA -0.079 4.270 4.350 -0.001 0.000 0.192 73 E C 1.998 178.525 176.600 -0.121 0.000 0.983 73 E CA 0.170 56.546 56.400 -0.040 0.000 0.818 73 E CB -0.142 29.528 29.700 -0.051 0.000 0.758 73 E HN 0.255 nan 8.360 nan 0.000 0.467 74 L N 0.147 121.274 121.223 -0.159 0.000 2.056 74 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 74 L C 2.303 178.948 176.870 -0.376 0.000 1.078 74 L CA 1.548 56.132 54.840 -0.427 0.000 0.749 74 L CB -0.754 41.032 42.059 -0.456 0.000 0.901 74 L HN 0.098 nan 8.230 nan 0.000 0.433 75 Y N 0.050 120.202 120.300 -0.247 0.000 2.128 75 Y HA -0.265 4.284 4.550 -0.001 0.000 0.284 75 Y C 2.366 178.123 175.900 -0.238 0.000 1.154 75 Y CA 2.028 59.887 58.100 -0.402 0.000 1.149 75 Y CB -0.459 37.753 38.460 -0.413 0.000 0.976 75 Y HN 0.254 nan 8.280 nan 0.000 0.505 76 A N 0.072 122.865 122.820 -0.045 0.000 1.898 76 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 76 A C 2.249 179.758 177.584 -0.126 0.000 1.181 76 A CA 1.742 53.739 52.037 -0.066 0.000 0.620 76 A CB -0.948 18.050 19.000 -0.003 0.000 0.819 76 A HN 0.644 nan 8.150 nan 0.000 0.442 77 E N -1.259 118.852 120.200 -0.148 0.000 2.085 77 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 77 E C 1.665 178.285 176.600 0.034 0.000 0.994 77 E CA 1.560 57.899 56.400 -0.102 0.000 0.801 77 E CB -0.199 29.384 29.700 -0.196 0.000 0.743 77 E HN 0.783 nan 8.360 nan 0.000 0.453 78 W N 0.736 121.885 121.300 -0.251 0.000 2.576 78 W HA 0.038 4.698 4.660 -0.000 0.000 0.270 78 W C 2.648 178.956 176.519 -0.352 0.000 1.255 78 W CA 0.977 58.145 57.345 -0.296 0.000 1.314 78 W CB -0.924 28.351 29.460 -0.309 0.000 1.101 78 W HN 0.177 nan 8.180 nan 0.000 0.595 79 S N 0.899 116.438 115.700 -0.268 0.000 2.469 79 S HA -0.229 4.240 4.470 -0.001 0.000 0.238 79 S C 1.294 175.803 174.600 -0.152 0.000 0.998 79 S CA 1.530 59.536 58.200 -0.324 0.000 0.957 79 S CB -0.767 62.151 63.200 -0.470 0.000 0.764 79 S HN 0.579 nan 8.310 nan 0.000 0.514 80 E N 1.158 121.300 120.200 -0.096 0.000 2.489 80 E HA 0.089 4.439 4.350 -0.001 0.000 0.193 80 E C 1.394 177.957 176.600 -0.062 0.000 1.057 80 E CA 0.701 57.062 56.400 -0.065 0.000 0.866 80 E CB -0.043 29.631 29.700 -0.044 0.000 0.916 80 E HN 0.650 nan 8.360 nan 0.000 0.500 81 V N -2.558 117.308 119.914 -0.079 0.000 3.398 81 V HA 0.316 4.436 4.120 -0.001 0.000 0.298 81 V C 0.113 176.144 176.094 -0.104 0.000 1.496 81 V CA -0.520 61.723 62.300 -0.095 0.000 1.044 81 V CB 0.728 32.472 31.823 -0.131 0.000 0.880 81 V HN 0.025 nan 8.190 nan 0.000 0.443 82 V N 0.910 120.759 119.914 -0.107 0.000 2.686 82 V HA 0.572 4.692 4.120 -0.001 0.000 0.306 82 V C 0.314 176.365 176.094 -0.072 0.000 1.065 82 V CA 0.003 62.254 62.300 -0.082 0.000 0.894 82 V CB 1.660 33.418 31.823 -0.107 0.000 1.004 82 V HN 0.373 nan 8.190 nan 0.000 0.424 83 S N 2.450 118.126 115.700 -0.041 0.000 2.558 83 S HA 0.068 4.538 4.470 -0.001 0.000 0.288 83 S C 1.201 175.802 174.600 0.001 0.000 1.318 83 S CA 0.567 58.752 58.200 -0.025 0.000 1.056 83 S CB 0.827 64.015 63.200 -0.020 0.000 0.853 83 S HN 1.172 nan 8.310 nan 0.000 0.505 84 T N 1.073 115.634 114.554 0.010 0.000 3.105 84 T HA 0.214 4.564 4.350 -0.001 0.000 0.253 84 T C 0.448 175.210 174.700 0.103 0.000 1.047 84 T CA -0.218 61.916 62.100 0.057 0.000 0.944 84 T CB -0.724 68.179 68.868 0.057 0.000 1.016 84 T HN 0.674 nan 8.240 nan 0.000 0.544 85 N N 0.466 119.213 118.700 0.078 0.000 3.083 85 N HA 0.202 4.941 4.740 -0.001 0.000 0.260 85 N C 0.304 175.874 175.510 0.100 0.000 1.163 85 N CA -0.484 52.614 53.050 0.079 0.000 1.060 85 N CB -0.017 38.488 38.487 0.030 0.000 1.345 85 N HN 0.204 nan 8.380 nan 0.000 0.515 86 F N 1.996 121.953 119.950 0.011 0.000 2.250 86 F HA -0.097 4.429 4.527 -0.001 0.000 0.301 86 F C 2.099 177.904 175.800 0.007 0.000 1.077 86 F CA 1.245 59.252 58.000 0.012 0.000 1.348 86 F CB 0.233 39.252 39.000 0.032 0.000 1.040 86 F HN 0.366 nan 8.300 nan 0.000 0.509 87 R N 0.669 121.217 120.500 0.081 0.000 2.055 87 R HA 0.005 4.345 4.340 -0.001 0.000 0.221 87 R C 1.267 177.528 176.300 -0.065 0.000 1.154 87 R CA 1.537 57.636 56.100 -0.003 0.000 0.975 87 R CB -0.855 29.492 30.300 0.078 0.000 0.869 87 R HN 0.104 nan 8.270 nan 0.000 0.437 88 D N 0.620 121.003 120.400 -0.028 0.000 2.355 88 D HA 0.096 4.735 4.640 -0.001 0.000 0.253 88 D C -0.531 175.732 176.300 -0.062 0.000 1.187 88 D CA 0.367 54.344 54.000 -0.038 0.000 0.900 88 D CB -0.033 40.758 40.800 -0.015 0.000 0.915 88 D HN 0.199 nan 8.370 nan 0.000 0.516 89 A N -0.453 122.302 122.820 -0.108 0.000 2.374 89 A HA 0.512 4.831 4.320 -0.001 0.000 0.317 89 A C 0.914 178.401 177.584 -0.162 0.000 1.094 89 A CA -0.558 51.405 52.037 -0.123 0.000 0.765 89 A CB 1.925 20.852 19.000 -0.123 0.000 1.268 89 A HN -0.026 nan 8.150 nan 0.000 0.438 90 S N 0.805 116.426 115.700 -0.132 0.000 2.460 90 S HA 0.217 4.687 4.470 -0.001 0.000 0.226 90 S C 1.377 175.886 174.600 -0.153 0.000 1.057 90 S CA 0.714 58.834 58.200 -0.134 0.000 0.948 90 S CB -0.019 63.123 63.200 -0.097 0.000 0.822 90 S HN 1.078 nan 8.310 nan 0.000 0.512 91 G N 2.673 111.387 108.800 -0.144 0.000 2.504 91 G HA2 0.342 4.302 3.960 -0.001 0.000 0.257 91 G HA3 0.342 4.302 3.960 -0.001 0.000 0.257 91 G C -2.613 172.166 174.900 -0.202 0.000 1.451 91 G CA -0.946 44.054 45.100 -0.166 0.000 1.059 91 G HN 0.177 nan 8.290 nan 0.000 0.550 92 P HA 0.372 nan 4.420 nan 0.000 0.265 92 P C -0.600 176.634 177.300 -0.110 0.000 1.193 92 P CA 0.364 63.312 63.100 -0.253 0.000 0.765 92 P CB 1.241 32.707 31.700 -0.391 0.000 0.823 93 A N 3.283 126.084 122.820 -0.032 0.000 2.599 93 A HA 0.763 5.082 4.320 -0.001 0.000 0.290 93 A C -1.351 176.415 177.584 0.304 0.000 1.101 93 A CA -0.767 51.323 52.037 0.088 0.000 0.674 93 A CB 1.828 20.822 19.000 -0.010 0.000 1.277 93 A HN 0.589 nan 8.150 nan 0.000 0.419 94 M N 1.421 121.224 119.600 0.338 0.000 2.386 94 M HA 0.561 5.041 4.480 -0.001 0.000 0.293 94 M C 0.080 176.499 176.300 0.197 0.000 1.120 94 M CA -0.204 55.252 55.300 0.259 0.000 0.909 94 M CB 2.164 34.795 32.600 0.051 0.000 1.661 94 M HN 1.104 nan 8.290 nan 0.000 0.452 95 T N 0.334 114.861 114.554 -0.044 0.000 2.810 95 T HA 0.488 4.838 4.350 -0.001 0.000 0.277 95 T C -0.112 174.631 174.700 0.073 0.000 0.973 95 T CA -0.682 61.327 62.100 -0.151 0.000 0.949 95 T CB 0.816 69.441 68.868 -0.405 0.000 1.075 95 T HN 0.790 nan 8.240 nan 0.000 0.537 96 E N 0.108 120.326 120.200 0.030 0.000 2.280 96 E HA 0.424 4.774 4.350 -0.001 0.000 0.264 96 E C -0.446 176.135 176.600 -0.032 0.000 1.064 96 E CA -0.991 55.397 56.400 -0.019 0.000 0.900 96 E CB 0.639 30.302 29.700 -0.061 0.000 1.123 96 E HN 0.625 nan 8.360 nan 0.000 0.418 97 I N 1.545 122.011 120.570 -0.174 0.000 2.683 97 I HA 0.243 4.412 4.170 -0.001 0.000 0.286 97 I C 0.632 176.726 176.117 -0.038 0.000 1.175 97 I CA 0.699 61.970 61.300 -0.048 0.000 1.429 97 I CB 0.283 38.195 38.000 -0.146 0.000 1.371 97 I HN 0.665 nan 8.210 nan 0.000 0.569 98 G N 5.310 114.113 108.800 0.005 0.000 2.692 98 G HA2 0.360 4.319 3.960 -0.001 0.000 0.291 98 G HA3 0.360 4.319 3.960 -0.001 0.000 0.291 98 G C -1.428 173.446 174.900 -0.044 0.000 1.423 98 G CA -0.507 44.577 45.100 -0.026 0.000 0.843 98 G HN 0.419 nan 8.290 nan 0.000 0.486 99 E N 0.354 120.509 120.200 -0.075 0.000 2.283 99 E HA 0.411 4.761 4.350 -0.001 0.000 0.278 99 E C -0.447 176.023 176.600 -0.218 0.000 1.027 99 E CA -0.188 56.141 56.400 -0.118 0.000 0.843 99 E CB 1.719 31.365 29.700 -0.090 0.000 1.062 99 E HN 0.356 nan 8.360 nan 0.000 0.401 100 Q N 1.805 121.376 119.800 -0.382 0.000 2.587 100 Q HA 0.331 4.670 4.340 -0.001 0.000 0.293 100 Q C -1.892 173.725 176.000 -0.639 0.000 1.083 100 Q CA -1.803 53.586 55.803 -0.690 0.000 0.792 100 Q CB 0.760 28.648 28.738 -1.416 0.000 1.484 100 Q HN 0.111 nan 8.270 nan 0.000 0.446 101 P HA -0.128 nan 4.420 nan 0.000 0.219 101 P C 0.678 177.926 177.300 -0.087 0.000 1.146 101 P CA 1.518 64.464 63.100 -0.257 0.000 0.808 101 P CB -0.020 31.609 31.700 -0.117 0.000 0.779 102 W N -1.483 119.886 121.300 0.115 0.000 3.139 102 W HA 0.530 5.190 4.660 -0.001 0.000 0.260 102 W C 0.586 177.220 176.519 0.192 0.000 1.312 102 W CA 0.454 57.905 57.345 0.176 0.000 1.606 102 W CB -0.496 29.106 29.460 0.236 0.000 1.118 102 W HN -0.010 nan 8.180 nan 0.000 0.675 103 G N 0.665 109.451 108.800 -0.022 0.000 2.334 103 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.315 103 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.315 103 G C -1.412 173.473 174.900 -0.025 0.000 1.284 103 G CA -1.167 43.968 45.100 0.058 0.000 0.985 103 G HN 0.286 nan 8.290 nan 0.000 0.504 104 R N 0.853 121.372 120.500 0.032 0.000 2.389 104 R HA 0.540 4.879 4.340 -0.001 0.000 0.295 104 R C 0.422 176.754 176.300 0.053 0.000 1.075 104 R CA 0.774 56.887 56.100 0.021 0.000 1.005 104 R CB 0.268 30.589 30.300 0.035 0.000 0.987 104 R HN 0.820 nan 8.270 nan 0.000 0.452 105 E N 3.345 123.587 120.200 0.069 0.000 2.449 105 E HA 0.479 4.828 4.350 -0.001 0.000 0.278 105 E C -1.539 175.192 176.600 0.218 0.000 1.059 105 E CA -0.954 55.509 56.400 0.105 0.000 0.854 105 E CB 0.810 30.611 29.700 0.169 0.000 1.465 105 E HN 0.368 nan 8.360 nan 0.000 0.462 106 F N -1.089 118.935 119.950 0.123 0.000 2.654 106 F HA 0.915 5.441 4.527 -0.001 0.000 0.308 106 F C -1.489 174.355 175.800 0.073 0.000 1.108 106 F CA -0.953 57.104 58.000 0.095 0.000 0.957 106 F CB 1.289 40.391 39.000 0.170 0.000 1.309 106 F HN 0.761 nan 8.300 nan 0.000 0.446 107 A N 2.926 125.852 122.820 0.176 0.000 2.330 107 A HA 0.893 5.213 4.320 -0.001 0.000 0.329 107 A C -1.822 175.871 177.584 0.182 0.000 1.135 107 A CA -0.979 50.987 52.037 -0.119 0.000 0.817 107 A CB 1.675 20.325 19.000 -0.584 0.000 1.269 107 A HN 1.261 nan 8.150 nan 0.000 0.469 108 L N 0.908 122.258 121.223 0.211 0.000 2.436 108 L HA 0.673 5.013 4.340 -0.001 0.000 0.268 108 L C -0.407 176.605 176.870 0.236 0.000 0.974 108 L CA -0.597 54.435 54.840 0.320 0.000 0.826 108 L CB 1.705 44.018 42.059 0.424 0.000 1.291 108 L HN 0.861 nan 8.230 nan 0.000 0.406 109 R N 2.877 123.528 120.500 0.252 0.000 2.346 109 R HA 0.354 4.694 4.340 -0.001 0.000 0.311 109 R C -1.000 175.268 176.300 -0.053 0.000 0.983 109 R CA -0.570 55.606 56.100 0.127 0.000 0.880 109 R CB 1.021 31.383 30.300 0.103 0.000 1.100 109 R HN 0.782 nan 8.270 nan 0.000 0.453 110 D N 4.218 124.557 120.400 -0.103 0.000 2.466 110 D HA 0.247 4.887 4.640 -0.001 0.000 0.262 110 D C -1.920 174.072 176.300 -0.514 0.000 1.177 110 D CA -2.144 51.581 54.000 -0.459 0.000 1.035 110 D CB 0.427 41.121 40.800 -0.177 0.000 1.105 110 D HN 0.194 nan 8.370 nan 0.000 0.551 111 P HA -0.055 nan 4.420 nan 0.000 0.218 111 P C 1.064 178.219 177.300 -0.241 0.000 1.148 111 P CA 2.290 65.102 63.100 -0.480 0.000 0.822 111 P CB -0.032 31.361 31.700 -0.512 0.000 0.784 112 A N -1.380 121.340 122.820 -0.165 0.000 2.066 112 A HA 0.296 4.615 4.320 -0.001 0.000 0.218 112 A C 1.881 179.434 177.584 -0.051 0.000 1.157 112 A CA 1.565 53.560 52.037 -0.069 0.000 0.670 112 A CB -1.106 17.891 19.000 -0.006 0.000 0.804 112 A HN 0.287 nan 8.150 nan 0.000 0.453 113 G N -1.455 107.309 108.800 -0.061 0.000 2.284 113 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.201 113 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.201 113 G C 0.005 174.915 174.900 0.017 0.000 0.998 113 G CA -0.088 44.993 45.100 -0.032 0.000 0.651 113 G HN 0.427 nan 8.290 nan 0.000 0.489 114 N N 0.275 119.004 118.700 0.049 0.000 2.407 114 N HA 0.232 4.971 4.740 -0.001 0.000 0.250 114 N C -0.244 175.326 175.510 0.101 0.000 1.236 114 N CA 1.026 54.129 53.050 0.087 0.000 0.879 114 N CB 1.431 39.996 38.487 0.131 0.000 1.088 114 N HN 0.367 nan 8.380 nan 0.000 0.450 115 C N 3.451 122.798 119.300 0.078 0.000 2.271 115 C HA 0.464 4.924 4.460 -0.001 0.000 0.323 115 C C -0.320 174.636 174.990 -0.057 0.000 1.245 115 C CA -0.452 58.586 59.018 0.033 0.000 1.548 115 C CB -0.727 27.025 27.740 0.020 0.000 2.214 115 C HN 0.402 nan 8.230 nan 0.000 0.477 116 V N 7.443 127.321 119.914 -0.059 0.000 2.417 116 V HA 0.435 4.554 4.120 -0.001 0.000 0.291 116 V C -0.076 175.712 176.094 -0.510 0.000 1.024 116 V CA -0.474 61.700 62.300 -0.210 0.000 0.861 116 V CB 1.201 33.043 31.823 0.032 0.000 0.985 116 V HN 0.777 nan 8.190 nan 0.000 0.436 117 H N 4.562 123.123 119.070 -0.849 0.000 2.562 117 H HA 0.392 4.948 4.556 -0.001 0.000 0.314 117 H C -1.154 173.532 175.328 -1.071 0.000 1.079 117 H CA -0.048 55.399 56.048 -1.001 0.000 1.349 117 H CB 1.126 29.775 29.762 -1.855 0.000 1.432 117 H HN 0.463 nan 8.280 nan 0.000 0.479 118 F N 2.370 121.970 119.950 -0.584 0.000 2.411 118 F HA 0.246 4.772 4.527 -0.001 0.000 0.352 118 F C 0.134 175.599 175.800 -0.558 0.000 1.123 118 F CA -0.727 56.910 58.000 -0.605 0.000 1.044 118 F CB 1.334 39.838 39.000 -0.826 0.000 1.135 118 F HN 0.139 nan 8.300 nan 0.000 0.461 119 V N 2.865 122.514 119.914 -0.441 0.000 2.513 119 V HA 0.690 4.809 4.120 -0.001 0.000 0.299 119 V C 0.123 176.109 176.094 -0.179 0.000 1.035 119 V CA -1.331 60.738 62.300 -0.384 0.000 0.889 119 V CB 1.536 32.897 31.823 -0.769 0.000 0.988 119 V HN 0.865 nan 8.190 nan 0.000 0.440 120 A N 3.206 126.029 122.820 0.005 0.000 2.492 120 A HA 0.330 4.650 4.320 -0.001 0.000 0.254 120 A C 0.311 178.032 177.584 0.227 0.000 1.091 120 A CA 0.071 52.172 52.037 0.106 0.000 0.768 120 A CB -0.028 19.030 19.000 0.096 0.000 1.028 120 A HN 0.939 nan 8.150 nan 0.000 0.498 121 E N 0.000 120.359 120.200 0.266 0.000 2.725 121 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 121 E CA 0.000 56.594 56.400 0.323 0.000 0.976 121 E CB 0.000 29.852 29.700 0.253 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440