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 3oyw_1_B DATA FIRST_RESID 1 DATA SEQUENCE ACGLVASNLN LKPGEXLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN DATA SEQUENCE AHGDANTIVC NSKDGGAWGT EQREAVFPFQ PGSVAEVXIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKX VAFD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.638 177.584 0.090 0.000 1.274 1 A CA 0.000 52.105 52.037 0.113 0.000 0.836 1 A CB 0.000 19.061 19.000 0.102 0.000 0.831 2 C N -1.391 117.962 119.300 0.088 0.000 4.130 2 C HA 0.547 5.007 4.460 -0.000 0.000 0.542 2 C C 1.566 176.593 174.990 0.062 0.000 1.142 2 C CA 1.168 60.229 59.018 0.072 0.000 2.532 2 C CB -0.338 27.448 27.740 0.076 0.000 3.521 2 C HN 1.089 nan 8.230 nan 0.000 0.430 3 G N 0.648 109.493 108.800 0.076 0.000 2.525 3 G HA2 0.474 4.434 3.960 -0.000 0.000 0.287 3 G HA3 0.474 4.434 3.960 -0.000 0.000 0.287 3 G C -0.549 174.378 174.900 0.045 0.000 1.350 3 G CA -0.376 44.760 45.100 0.061 0.000 1.039 3 G HN 0.630 nan 8.290 nan 0.000 0.513 4 L N -0.176 121.064 121.223 0.028 0.000 2.540 4 L HA 0.347 4.687 4.340 -0.000 0.000 0.276 4 L C -0.467 176.399 176.870 -0.008 0.000 1.212 4 L CA 0.018 54.863 54.840 0.009 0.000 0.893 4 L CB 0.502 42.559 42.059 -0.004 0.000 1.138 4 L HN 0.101 nan 8.230 nan 0.000 0.491 5 V N 5.429 125.330 119.914 -0.021 0.000 2.487 5 V HA 0.780 4.900 4.120 -0.000 0.000 0.298 5 V C 0.044 176.095 176.094 -0.072 0.000 1.028 5 V CA -0.200 62.053 62.300 -0.078 0.000 0.860 5 V CB 1.256 33.075 31.823 -0.006 0.000 0.991 5 V HN 0.944 nan 8.190 nan 0.000 0.427 6 A N 3.775 126.509 122.820 -0.143 0.000 2.356 6 A HA 0.921 5.241 4.320 -0.000 0.000 0.310 6 A C -0.120 177.433 177.584 -0.052 0.000 1.075 6 A CA -0.424 51.580 52.037 -0.054 0.000 0.746 6 A CB 1.697 20.698 19.000 0.002 0.000 1.221 6 A HN 0.970 nan 8.150 nan 0.000 0.443 7 S N 1.621 117.345 115.700 0.040 0.000 2.677 7 S HA 0.679 5.149 4.470 -0.000 0.000 0.304 7 S C -0.033 174.603 174.600 0.060 0.000 1.108 7 S CA -0.742 57.517 58.200 0.098 0.000 0.944 7 S CB 0.991 64.283 63.200 0.154 0.000 1.127 7 S HN 0.857 nan 8.310 nan 0.000 0.511 8 N N -0.373 118.361 118.700 0.057 0.000 2.747 8 N HA -0.128 4.612 4.740 -0.000 0.000 0.249 8 N C 0.481 175.976 175.510 -0.024 0.000 1.107 8 N CA 0.723 53.784 53.050 0.017 0.000 0.707 8 N CB -1.919 36.575 38.487 0.012 0.000 1.054 8 N HN 0.668 nan 8.380 nan 0.000 0.555 9 L N -0.100 121.113 121.223 -0.017 0.000 2.042 9 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 9 L C 1.255 178.018 176.870 -0.178 0.000 1.076 9 L CA 1.571 56.357 54.840 -0.090 0.000 0.749 9 L CB -0.262 41.801 42.059 0.006 0.000 0.893 9 L HN 0.430 nan 8.230 nan 0.000 0.432 10 N N -0.297 118.358 118.700 -0.074 0.000 2.754 10 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 10 N C -0.427 175.053 175.510 -0.050 0.000 1.093 10 N CA 0.255 53.270 53.050 -0.058 0.000 0.699 10 N CB -1.338 37.098 38.487 -0.085 0.000 1.016 10 N HN 0.121 nan 8.380 nan 0.000 0.552 11 L N 0.589 121.819 121.223 0.011 0.000 2.410 11 L HA 0.291 4.631 4.340 -0.000 0.000 0.273 11 L C 0.549 177.567 176.870 0.248 0.000 1.144 11 L CA 0.528 55.436 54.840 0.113 0.000 0.863 11 L CB 0.404 42.582 42.059 0.198 0.000 1.140 11 L HN 0.113 nan 8.230 nan 0.000 0.463 12 K N 5.642 126.134 120.400 0.153 0.000 2.166 12 K HA 0.540 4.860 4.320 -0.000 0.000 0.245 12 K C -2.414 174.073 176.600 -0.189 0.000 0.967 12 K CA -1.777 54.552 56.287 0.070 0.000 0.863 12 K CB 0.949 33.449 32.500 -0.001 0.000 1.107 12 K HN 0.363 nan 8.250 nan 0.000 0.436 13 P HA -0.022 nan 4.420 nan 0.000 0.265 13 P C 0.466 177.527 177.300 -0.398 0.000 1.193 13 P CA 0.821 63.398 63.100 -0.870 0.000 0.765 13 P CB 0.603 31.928 31.700 -0.625 0.000 0.823 14 G N 1.550 110.148 108.800 -0.336 0.000 2.268 14 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.240 14 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.240 14 G C 0.287 175.137 174.900 -0.083 0.000 1.010 14 G CA -0.121 44.884 45.100 -0.159 0.000 0.618 14 G HN 0.546 nan 8.290 nan 0.000 0.516 18 R N 4.076 124.549 120.500 -0.046 0.000 2.338 18 R HA 0.876 5.216 4.340 -0.000 0.000 0.317 18 R C -1.308 174.957 176.300 -0.058 0.000 0.968 18 R CA -0.888 55.183 56.100 -0.047 0.000 0.849 18 R CB 2.235 32.503 30.300 -0.053 0.000 1.128 18 R HN 0.384 nan 8.270 nan 0.000 0.448 19 V N 3.871 123.789 119.914 0.005 0.000 2.483 19 V HA 0.451 4.571 4.120 -0.000 0.000 0.297 19 V C -0.180 175.984 176.094 0.117 0.000 1.027 19 V CA -0.865 61.468 62.300 0.056 0.000 0.855 19 V CB 1.860 33.757 31.823 0.123 0.000 0.995 19 V HN 0.683 nan 8.190 nan 0.000 0.424 20 R N 2.448 122.991 120.500 0.071 0.000 2.437 20 R HA 0.803 5.142 4.340 -0.000 0.000 0.310 20 R C 0.046 176.331 176.300 -0.026 0.000 0.955 20 R CA -0.378 55.765 56.100 0.071 0.000 0.851 20 R CB 2.271 32.577 30.300 0.011 0.000 1.161 20 R HN 0.944 nan 8.270 nan 0.000 0.446 21 G N 1.294 110.059 108.800 -0.058 0.000 2.684 21 G HA2 0.300 4.260 3.960 -0.000 0.000 0.290 21 G HA3 0.300 4.260 3.960 -0.000 0.000 0.290 21 G C -1.379 173.286 174.900 -0.391 0.000 1.425 21 G CA -0.651 44.097 45.100 -0.586 0.000 0.822 21 G HN 0.443 nan 8.290 nan 0.000 0.482 22 E N -0.096 119.811 120.200 -0.489 0.000 2.174 22 E HA 0.416 4.766 4.350 -0.000 0.000 0.282 22 E C -0.409 176.080 176.600 -0.186 0.000 0.992 22 E CA -0.534 55.731 56.400 -0.226 0.000 0.803 22 E CB 2.357 31.950 29.700 -0.177 0.000 1.090 22 E HN 0.198 nan 8.360 nan 0.000 0.396 23 V N 3.041 122.945 119.914 -0.017 0.000 2.455 23 V HA 0.180 4.300 4.120 -0.000 0.000 0.273 23 V C 0.648 176.704 176.094 -0.063 0.000 1.045 23 V CA -0.583 61.709 62.300 -0.013 0.000 0.976 23 V CB 0.737 32.586 31.823 0.042 0.000 0.993 23 V HN 0.801 nan 8.190 nan 0.000 0.475 24 A N 7.564 130.338 122.820 -0.076 0.000 2.586 24 A HA 0.218 4.538 4.320 -0.000 0.000 0.231 24 A C -1.054 176.464 177.584 -0.111 0.000 1.055 24 A CA -0.400 51.588 52.037 -0.081 0.000 0.756 24 A CB -0.267 18.697 19.000 -0.060 0.000 0.988 24 A HN 0.747 nan 8.150 nan 0.000 0.509 25 P HA -0.060 nan 4.420 nan 0.000 0.221 25 P C 0.196 177.433 177.300 -0.105 0.000 1.150 25 P CA 1.468 64.519 63.100 -0.082 0.000 0.800 25 P CB 0.056 31.726 31.700 -0.051 0.000 0.787 26 D N -1.056 119.285 120.400 -0.099 0.000 2.895 26 D HA 0.246 4.886 4.640 -0.000 0.000 0.258 26 D C -0.100 176.126 176.300 -0.124 0.000 1.311 26 D CA -0.861 53.082 54.000 -0.095 0.000 0.843 26 D CB -0.643 40.124 40.800 -0.055 0.000 1.055 26 D HN -0.058 nan 8.370 nan 0.000 0.486 27 A N 0.927 123.604 122.820 -0.238 0.000 2.492 27 A HA 0.200 4.520 4.320 -0.000 0.000 0.254 27 A C 1.219 178.681 177.584 -0.204 0.000 1.091 27 A CA -0.262 51.606 52.037 -0.281 0.000 0.768 27 A CB 0.780 19.431 19.000 -0.582 0.000 1.028 27 A HN 0.063 nan 8.150 nan 0.000 0.498 28 K N 0.903 121.330 120.400 0.045 0.000 2.190 28 K HA 0.128 4.448 4.320 -0.000 0.000 0.202 28 K C 0.646 177.457 176.600 0.352 0.000 1.045 28 K CA 1.427 57.809 56.287 0.159 0.000 0.976 28 K CB 0.084 32.629 32.500 0.074 0.000 0.849 28 K HN 0.931 nan 8.250 nan 0.000 0.468 29 S N -0.257 115.644 115.700 0.334 0.000 2.567 29 S HA 0.620 5.089 4.470 -0.000 0.000 0.270 29 S C -0.970 173.834 174.600 0.340 0.000 1.152 29 S CA -1.053 57.329 58.200 0.304 0.000 0.835 29 S CB 0.951 64.224 63.200 0.122 0.000 1.115 29 S HN 0.147 nan 8.310 nan 0.000 0.459 30 F N -0.168 119.803 119.950 0.035 0.000 2.650 30 F HA 0.950 5.477 4.527 0.000 0.000 0.320 30 F C -1.681 174.030 175.800 -0.148 0.000 1.091 30 F CA -1.253 56.733 58.000 -0.022 0.000 0.962 30 F CB 1.311 40.316 39.000 0.009 0.000 1.363 30 F HN 0.498 nan 8.300 nan 0.000 0.482 31 V N 2.617 122.561 119.914 0.050 0.000 2.623 31 V HA 0.464 4.583 4.120 -0.000 0.000 0.304 31 V C -0.936 175.213 176.094 0.091 0.000 1.054 31 V CA -0.635 61.614 62.300 -0.087 0.000 0.882 31 V CB 1.859 33.708 31.823 0.043 0.000 1.002 31 V HN 0.766 nan 8.190 nan 0.000 0.424 32 L N 4.918 126.176 121.223 0.058 0.000 2.325 32 L HA 0.611 4.950 4.340 -0.000 0.000 0.281 32 L C -0.523 176.423 176.870 0.126 0.000 1.004 32 L CA -0.339 54.597 54.840 0.159 0.000 0.823 32 L CB 1.717 43.905 42.059 0.216 0.000 1.236 32 L HN 0.565 nan 8.230 nan 0.000 0.415 33 N N 5.027 123.818 118.700 0.151 0.000 2.372 33 N HA 0.679 5.419 4.740 -0.000 0.000 0.291 33 N C -1.185 174.426 175.510 0.170 0.000 1.024 33 N CA -0.299 52.880 53.050 0.216 0.000 0.873 33 N CB 2.251 40.934 38.487 0.327 0.000 1.206 33 N HN 0.379 nan 8.380 nan 0.000 0.486 34 L N 0.761 122.091 121.223 0.178 0.000 2.401 34 L HA 0.877 5.217 4.340 -0.000 0.000 0.266 34 L C 0.823 177.786 176.870 0.155 0.000 0.991 34 L CA -0.618 54.304 54.840 0.138 0.000 0.818 34 L CB 2.196 44.284 42.059 0.048 0.000 1.321 34 L HN 0.696 nan 8.230 nan 0.000 0.413 35 G N 1.207 110.103 108.800 0.160 0.000 2.566 35 G HA2 0.023 3.983 3.960 -0.000 0.000 0.138 35 G HA3 0.023 3.983 3.960 -0.000 0.000 0.138 35 G C -0.312 174.632 174.900 0.074 0.000 1.133 35 G CA -0.114 45.027 45.100 0.068 0.000 1.037 35 G HN 0.476 nan 8.290 nan 0.000 0.491 36 K N -0.012 120.391 120.400 0.006 0.000 2.141 36 K HA 0.268 4.588 4.320 -0.000 0.000 0.202 36 K C 0.322 176.885 176.600 -0.062 0.000 1.045 36 K CA 1.857 58.133 56.287 -0.018 0.000 0.971 36 K CB 0.110 32.579 32.500 -0.051 0.000 0.795 36 K HN 0.653 nan 8.250 nan 0.000 0.459 37 D N -2.851 117.392 120.400 -0.262 0.000 2.851 37 D HA -0.026 4.614 4.640 -0.000 0.000 0.339 37 D C 0.318 176.045 176.300 -0.956 0.000 1.347 37 D CA -0.292 53.316 54.000 -0.653 0.000 0.888 37 D CB 0.570 41.164 40.800 -0.343 0.000 1.431 37 D HN -0.095 nan 8.370 nan 0.000 0.509 38 S N -1.066 114.017 115.700 -1.029 0.000 2.474 38 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 38 S C 0.818 175.217 174.600 -0.336 0.000 0.997 38 S CA 0.691 58.514 58.200 -0.628 0.000 0.949 38 S CB -0.609 62.400 63.200 -0.319 0.000 0.766 38 S HN 0.475 nan 8.310 nan 0.000 0.517 39 N N 1.894 120.411 118.700 -0.305 0.000 2.325 39 N HA 0.122 4.862 4.740 -0.000 0.000 0.182 39 N C -0.555 174.822 175.510 -0.222 0.000 1.088 39 N CA 0.210 53.111 53.050 -0.248 0.000 0.879 39 N CB 0.041 38.413 38.487 -0.193 0.000 0.983 39 N HN 0.459 nan 8.380 nan 0.000 0.471 40 N N 1.163 119.743 118.700 -0.199 0.000 2.623 40 N HA 0.289 5.029 4.740 -0.000 0.000 0.256 40 N C -1.070 174.393 175.510 -0.079 0.000 1.045 40 N CA -0.108 52.865 53.050 -0.128 0.000 0.863 40 N CB 1.867 40.293 38.487 -0.101 0.000 1.182 40 N HN -0.002 nan 8.380 nan 0.000 0.523 41 L N 1.599 122.798 121.223 -0.039 0.000 2.319 41 L HA 0.353 4.693 4.340 -0.000 0.000 0.281 41 L C 1.724 178.658 176.870 0.106 0.000 1.005 41 L CA -0.856 54.016 54.840 0.054 0.000 0.828 41 L CB 1.519 43.635 42.059 0.095 0.000 1.227 41 L HN 0.569 nan 8.230 nan 0.000 0.415 42 C N 1.833 121.191 119.300 0.096 0.000 2.464 42 C HA 0.215 4.675 4.460 -0.000 0.000 0.278 42 C C 0.506 175.653 174.990 0.261 0.000 1.375 42 C CA -0.141 58.961 59.018 0.140 0.000 1.761 42 C CB -0.580 27.175 27.740 0.025 0.000 1.944 42 C HN 0.628 nan 8.230 nan 0.000 0.509 43 L N 0.757 122.094 121.223 0.189 0.000 2.491 43 L HA 0.486 4.826 4.340 -0.000 0.000 0.267 43 L C -0.943 176.041 176.870 0.190 0.000 0.971 43 L CA -0.522 54.410 54.840 0.153 0.000 0.857 43 L CB 0.801 42.915 42.059 0.091 0.000 1.226 43 L HN 0.426 nan 8.230 nan 0.000 0.408 44 H N 4.753 123.889 119.070 0.110 0.000 2.690 44 H HA 0.411 4.967 4.556 -0.000 0.000 0.289 44 H C -1.667 173.691 175.328 0.051 0.000 1.089 44 H CA -0.260 55.879 56.048 0.152 0.000 1.299 44 H CB 0.635 30.588 29.762 0.318 0.000 1.405 44 H HN 0.501 nan 8.280 nan 0.000 0.463 45 F N 5.887 125.576 119.950 -0.435 0.000 2.361 45 F HA 0.312 4.839 4.527 -0.000 0.000 0.364 45 F C -0.748 174.688 175.800 -0.607 0.000 1.117 45 F CA -0.632 57.122 58.000 -0.409 0.000 1.071 45 F CB 0.555 39.419 39.000 -0.226 0.000 1.188 45 F HN 0.704 nan 8.300 nan 0.000 0.464 46 N N 7.841 125.940 118.700 -1.001 0.000 2.790 46 N HA 0.336 5.076 4.740 -0.000 0.000 0.256 46 N C -2.977 172.017 175.510 -0.859 0.000 1.409 46 N CA -1.831 50.680 53.050 -0.897 0.000 0.799 46 N CB 1.137 39.265 38.487 -0.598 0.000 1.170 46 N HN 0.200 nan 8.380 nan 0.000 0.507 47 P HA 0.069 nan 4.420 nan 0.000 0.266 47 P C -0.969 176.034 177.300 -0.495 0.000 1.215 47 P CA 0.298 62.900 63.100 -0.830 0.000 0.763 47 P CB 0.386 31.265 31.700 -1.368 0.000 0.806 48 R N 3.540 123.876 120.500 -0.273 0.000 2.239 48 R HA 0.312 4.652 4.340 -0.000 0.000 0.332 48 R C 0.511 176.630 176.300 -0.302 0.000 0.988 48 R CA -0.400 55.585 56.100 -0.191 0.000 0.859 48 R CB 0.310 30.524 30.300 -0.142 0.000 1.148 48 R HN 0.403 nan 8.270 nan 0.000 0.482 49 F N 0.887 120.819 119.950 -0.030 0.000 2.113 49 F HA -0.096 4.430 4.527 -0.001 0.000 0.297 49 F C 1.149 176.865 175.800 -0.141 0.000 1.103 49 F CA 0.877 58.821 58.000 -0.094 0.000 1.248 49 F CB 0.147 39.195 39.000 0.080 0.000 0.999 49 F HN 0.399 nan 8.300 nan 0.000 0.475 50 N N -0.073 118.703 118.700 0.126 0.000 2.969 50 N HA 0.465 5.205 4.740 -0.000 0.000 0.230 50 N C -1.741 173.779 175.510 0.017 0.000 1.397 50 N CA 0.179 53.248 53.050 0.032 0.000 0.762 50 N CB 0.677 39.187 38.487 0.038 0.000 1.495 50 N HN 0.181 nan 8.380 nan 0.000 0.583 51 A N 1.544 124.359 122.820 -0.008 0.000 2.577 51 A HA 0.568 4.888 4.320 -0.000 0.000 0.297 51 A C -0.403 177.189 177.584 0.012 0.000 1.060 51 A CA -0.459 51.555 52.037 -0.039 0.000 0.697 51 A CB 0.397 19.412 19.000 0.026 0.000 1.281 51 A HN 0.751 nan 8.150 nan 0.000 0.402 52 H N 0.449 119.491 119.070 -0.047 0.000 2.884 52 H HA -0.196 4.360 4.556 -0.001 0.000 0.289 52 H C 1.502 176.792 175.328 -0.063 0.000 1.142 52 H CA 2.322 58.335 56.048 -0.058 0.000 1.158 52 H CB -1.156 28.559 29.762 -0.079 0.000 1.325 52 H HN 2.559 nan 8.280 nan 0.000 0.366 53 G N -0.763 108.040 108.800 0.006 0.000 2.159 53 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.256 53 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.256 53 G C -0.285 174.595 174.900 -0.033 0.000 0.977 53 G CA 0.219 45.310 45.100 -0.016 0.000 0.652 53 G HN 0.545 nan 8.290 nan 0.000 0.531 54 D N 0.837 121.215 120.400 -0.035 0.000 2.198 54 D HA 0.640 5.280 4.640 -0.000 0.000 0.245 54 D C 0.304 176.534 176.300 -0.116 0.000 1.079 54 D CA 0.693 54.643 54.000 -0.085 0.000 0.854 54 D CB 1.649 42.390 40.800 -0.099 0.000 1.148 54 D HN 0.625 nan 8.370 nan 0.000 0.456 55 A N 2.421 125.146 122.820 -0.158 0.000 2.331 55 A HA 0.388 4.707 4.320 -0.000 0.000 0.320 55 A C 0.371 177.729 177.584 -0.376 0.000 1.138 55 A CA -0.707 51.207 52.037 -0.204 0.000 0.790 55 A CB 0.213 19.131 19.000 -0.137 0.000 1.206 55 A HN 0.739 nan 8.150 nan 0.000 0.470 56 N N 0.916 119.229 118.700 -0.646 0.000 2.699 56 N HA -0.145 4.594 4.740 -0.000 0.000 0.256 56 N C -0.677 174.141 175.510 -1.153 0.000 0.993 56 N CA 1.201 53.403 53.050 -1.413 0.000 0.759 56 N CB -0.692 37.270 38.487 -0.875 0.000 0.906 56 N HN 0.648 nan 8.380 nan 0.000 0.541 57 T N 0.864 114.960 114.554 -0.763 0.000 2.881 57 T HA 0.490 4.840 4.350 -0.000 0.000 0.290 57 T C 0.237 174.863 174.700 -0.124 0.000 1.000 57 T CA -0.537 61.392 62.100 -0.285 0.000 0.978 57 T CB 1.883 70.614 68.868 -0.229 0.000 0.997 57 T HN 0.087 nan 8.240 nan 0.000 0.443 58 I N 2.750 123.295 120.570 -0.043 0.000 2.371 58 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 58 I C -0.253 175.690 176.117 -0.290 0.000 1.028 58 I CA -0.691 60.470 61.300 -0.232 0.000 1.345 58 I CB 1.054 38.883 38.000 -0.285 0.000 1.407 58 I HN 0.238 nan 8.210 nan 0.000 0.501 59 V N 6.165 125.876 119.914 -0.340 0.000 2.398 59 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 59 V C -0.279 175.636 176.094 -0.298 0.000 1.026 59 V CA -0.424 61.711 62.300 -0.275 0.000 0.868 59 V CB 1.494 33.170 31.823 -0.246 0.000 0.982 59 V HN 0.816 nan 8.190 nan 0.000 0.443 60 C N 4.849 124.003 119.300 -0.245 0.000 2.456 60 C HA 0.769 5.229 4.460 -0.000 0.000 0.325 60 C C 0.151 175.008 174.990 -0.221 0.000 1.217 60 C CA -0.573 58.247 59.018 -0.330 0.000 1.687 60 C CB 1.358 28.756 27.740 -0.571 0.000 2.270 60 C HN 0.945 nan 8.230 nan 0.000 0.499 61 N N 0.056 118.677 118.700 -0.132 0.000 2.934 61 N HA 0.611 5.351 4.740 -0.000 0.000 0.253 61 N C -0.975 174.749 175.510 0.358 0.000 1.466 61 N CA -0.165 53.000 53.050 0.193 0.000 0.858 61 N CB 2.321 40.894 38.487 0.143 0.000 1.459 61 N HN 0.796 nan 8.380 nan 0.000 0.532 62 S N -0.369 115.619 115.700 0.480 0.000 2.715 62 S HA 0.691 5.161 4.470 -0.000 0.000 0.307 62 S C -0.867 173.912 174.600 0.298 0.000 1.119 62 S CA -0.723 57.712 58.200 0.392 0.000 0.937 62 S CB 2.361 65.766 63.200 0.342 0.000 1.150 62 S HN 0.532 nan 8.310 nan 0.000 0.521 63 K N 0.408 120.859 120.400 0.084 0.000 2.601 63 K HA 0.344 4.664 4.320 -0.000 0.000 0.249 63 K C -2.253 174.288 176.600 -0.099 0.000 0.966 63 K CA -0.319 55.881 56.287 -0.145 0.000 0.827 63 K CB 1.423 33.654 32.500 -0.450 0.000 1.178 63 K HN 0.686 nan 8.250 nan 0.000 0.437 64 D N 2.692 123.042 120.400 -0.082 0.000 2.381 64 D HA 0.279 4.919 4.640 -0.000 0.000 0.235 64 D C 0.465 176.711 176.300 -0.091 0.000 1.068 64 D CA 0.314 54.277 54.000 -0.061 0.000 0.832 64 D CB 1.365 42.153 40.800 -0.020 0.000 1.101 64 D HN 0.791 nan 8.370 nan 0.000 0.515 65 G N 2.930 111.672 108.800 -0.096 0.000 2.422 65 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.301 65 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.301 65 G C 1.100 175.924 174.900 -0.126 0.000 0.981 65 G CA 0.908 45.948 45.100 -0.100 0.000 0.994 65 G HN 1.368 nan 8.290 nan 0.000 0.514 66 G N -2.294 106.393 108.800 -0.188 0.000 2.213 66 G HA2 0.210 4.170 3.960 -0.000 0.000 0.236 66 G HA3 0.210 4.170 3.960 -0.000 0.000 0.236 66 G C 0.611 175.341 174.900 -0.282 0.000 0.991 66 G CA 1.078 46.037 45.100 -0.234 0.000 0.629 66 G HN 2.272 nan 8.290 nan 0.000 0.517 67 A N -0.129 122.565 122.820 -0.209 0.000 2.292 67 A HA 0.632 4.952 4.320 -0.000 0.000 0.319 67 A C -0.025 177.483 177.584 -0.128 0.000 1.206 67 A CA -0.508 51.442 52.037 -0.145 0.000 0.835 67 A CB 0.402 19.375 19.000 -0.046 0.000 1.164 67 A HN 0.551 nan 8.150 nan 0.000 0.505 68 W N 2.136 123.415 121.300 -0.034 0.000 2.210 68 W HA 0.399 5.059 4.660 -0.001 0.000 0.330 68 W C 1.131 177.646 176.519 -0.008 0.000 1.334 68 W CA 0.701 58.024 57.345 -0.037 0.000 1.227 68 W CB 0.910 30.331 29.460 -0.066 0.000 1.178 68 W HN 0.946 nan 8.180 nan 0.000 0.560 69 G N 1.232 110.225 108.800 0.322 0.000 2.494 69 G HA2 0.342 4.302 3.960 -0.000 0.000 0.270 69 G HA3 0.342 4.302 3.960 -0.000 0.000 0.270 69 G C -0.618 174.390 174.900 0.179 0.000 1.423 69 G CA -0.711 44.514 45.100 0.209 0.000 1.055 69 G HN 0.306 nan 8.290 nan 0.000 0.536 70 T N 1.033 115.670 114.554 0.138 0.000 2.869 70 T HA 0.286 4.636 4.350 -0.000 0.000 0.295 70 T C 0.081 174.853 174.700 0.120 0.000 0.987 70 T CA -0.020 62.138 62.100 0.097 0.000 1.109 70 T CB 1.224 70.135 68.868 0.070 0.000 0.932 70 T HN 0.410 nan 8.240 nan 0.000 0.518 71 E N 2.108 122.337 120.200 0.049 0.000 2.360 71 E HA 0.121 4.471 4.350 -0.000 0.000 0.269 71 E C -0.025 176.616 176.600 0.068 0.000 1.022 71 E CA -0.116 56.300 56.400 0.027 0.000 0.887 71 E CB 0.765 30.422 29.700 -0.071 0.000 0.990 71 E HN 0.475 nan 8.360 nan 0.000 0.426 72 Q N 2.650 122.514 119.800 0.108 0.000 2.312 72 Q HA 0.362 4.701 4.340 -0.000 0.000 0.263 72 Q C -1.065 174.922 176.000 -0.022 0.000 0.995 72 Q CA -0.827 55.035 55.803 0.098 0.000 0.853 72 Q CB 1.177 30.080 28.738 0.274 0.000 1.300 72 Q HN 0.331 nan 8.270 nan 0.000 0.448 73 R N 2.208 122.678 120.500 -0.049 0.000 2.295 73 R HA 0.267 4.606 4.340 -0.000 0.000 0.324 73 R C -0.687 175.535 176.300 -0.130 0.000 0.968 73 R CA -0.634 55.401 56.100 -0.108 0.000 0.837 73 R CB 1.172 31.417 30.300 -0.092 0.000 1.133 73 R HN 0.522 nan 8.270 nan 0.000 0.450 74 E N 1.259 121.329 120.200 -0.216 0.000 2.371 74 E HA 0.117 4.467 4.350 -0.000 0.000 0.257 74 E C 0.425 176.941 176.600 -0.141 0.000 1.134 74 E CA -0.062 56.184 56.400 -0.257 0.000 0.919 74 E CB 1.039 30.439 29.700 -0.501 0.000 1.025 74 E HN 0.712 nan 8.360 nan 0.000 0.438 75 A N 0.831 123.591 122.820 -0.100 0.000 2.195 75 A HA 0.123 4.443 4.320 -0.000 0.000 0.210 75 A C 0.703 178.259 177.584 -0.047 0.000 1.165 75 A CA 0.350 52.358 52.037 -0.047 0.000 0.806 75 A CB 0.121 19.118 19.000 -0.005 0.000 0.847 75 A HN 0.292 nan 8.150 nan 0.000 0.482 76 V N -5.157 114.709 119.914 -0.079 0.000 2.864 76 V HA 0.813 4.932 4.120 -0.000 0.000 0.314 76 V C -0.764 175.271 176.094 -0.099 0.000 1.073 76 V CA -1.068 61.140 62.300 -0.153 0.000 0.956 76 V CB 1.591 33.235 31.823 -0.297 0.000 1.023 76 V HN 0.223 nan 8.190 nan 0.000 0.435 77 F N 4.720 124.468 119.950 -0.337 0.000 2.872 77 F HA 0.608 5.135 4.527 0.000 0.000 0.365 77 F C -2.092 173.522 175.800 -0.310 0.000 1.296 77 F CA -1.411 56.436 58.000 -0.255 0.000 1.199 77 F CB 2.133 41.031 39.000 -0.169 0.000 1.687 77 F HN 0.519 nan 8.300 nan 0.000 0.604 78 P HA 0.146 nan 4.420 nan 0.000 0.253 78 P C -0.760 176.155 177.300 -0.642 0.000 1.508 78 P CA 0.386 63.124 63.100 -0.602 0.000 0.883 78 P CB -0.479 30.869 31.700 -0.587 0.000 1.519 79 F N -0.153 119.563 119.950 -0.390 0.000 2.492 79 F HA 0.546 5.072 4.527 -0.001 0.000 0.327 79 F C 0.768 176.736 175.800 0.280 0.000 1.079 79 F CA -0.776 57.140 58.000 -0.140 0.000 0.967 79 F CB 2.141 40.914 39.000 -0.378 0.000 1.169 79 F HN -0.230 nan 8.300 nan 0.000 0.472 80 Q N 3.002 123.146 119.800 0.573 0.000 2.331 80 Q HA 0.440 4.780 4.340 -0.000 0.000 0.272 80 Q C -2.748 173.439 176.000 0.312 0.000 1.062 80 Q CA -2.373 53.714 55.803 0.473 0.000 0.806 80 Q CB 2.903 31.796 28.738 0.259 0.000 1.312 80 Q HN 0.207 nan 8.270 nan 0.000 0.431 81 P HA 0.108 nan 4.420 nan 0.000 0.272 81 P C 0.019 177.294 177.300 -0.041 0.000 1.223 81 P CA 0.721 63.714 63.100 -0.179 0.000 0.784 81 P CB 0.555 32.065 31.700 -0.317 0.000 0.923 82 G N 0.387 109.154 108.800 -0.055 0.000 2.198 82 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.260 82 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.260 82 G C 0.112 175.019 174.900 0.012 0.000 1.025 82 G CA 0.415 45.501 45.100 -0.023 0.000 0.769 82 G HN 0.857 nan 8.290 nan 0.000 0.507 83 S N -2.092 113.633 115.700 0.043 0.000 2.632 83 S HA 0.766 5.235 4.470 -0.000 0.000 0.289 83 S C -0.394 174.253 174.600 0.079 0.000 1.115 83 S CA -0.597 57.645 58.200 0.069 0.000 0.889 83 S CB 2.784 66.050 63.200 0.110 0.000 1.116 83 S HN 0.933 nan 8.310 nan 0.000 0.486 84 V N 1.801 121.759 119.914 0.073 0.000 2.389 84 V HA 0.631 4.751 4.120 -0.000 0.000 0.264 84 V C 0.543 176.723 176.094 0.143 0.000 1.049 84 V CA -0.049 62.297 62.300 0.077 0.000 0.932 84 V CB 0.125 31.970 31.823 0.037 0.000 1.011 84 V HN 1.099 nan 8.190 nan 0.000 0.475 85 A N 4.792 127.750 122.820 0.230 0.000 2.317 85 A HA 0.724 5.044 4.320 -0.000 0.000 0.327 85 A C -0.232 177.529 177.584 0.295 0.000 1.178 85 A CA -0.593 51.634 52.037 0.317 0.000 0.817 85 A CB 0.980 20.279 19.000 0.498 0.000 1.189 85 A HN 0.779 nan 8.150 nan 0.000 0.489 86 E N 1.998 122.333 120.200 0.225 0.000 2.199 86 E HA 0.619 4.969 4.350 -0.000 0.000 0.269 86 E C -1.269 175.429 176.600 0.163 0.000 0.899 86 E CA -0.423 56.080 56.400 0.171 0.000 0.772 86 E CB 1.640 31.396 29.700 0.092 0.000 1.155 86 E HN 0.442 nan 8.360 nan 0.000 0.408 90 T N 4.980 119.568 114.554 0.056 0.000 2.901 90 T HA 0.912 5.262 4.350 -0.000 0.000 0.293 90 T C -1.551 173.279 174.700 0.216 0.000 1.084 90 T CA -0.422 61.748 62.100 0.118 0.000 1.008 90 T CB 1.595 70.480 68.868 0.028 0.000 1.170 90 T HN 0.466 nan 8.240 nan 0.000 0.509 91 F N 1.063 121.017 119.950 0.007 0.000 2.662 91 F HA 0.847 5.373 4.527 -0.001 0.000 0.312 91 F C -1.280 174.529 175.800 0.015 0.000 1.113 91 F CA -1.098 56.912 58.000 0.017 0.000 0.951 91 F CB 0.995 40.015 39.000 0.034 0.000 1.344 91 F HN 0.649 nan 8.300 nan 0.000 0.462 92 D N -0.387 120.004 120.400 -0.015 0.000 2.867 92 D HA 0.196 4.836 4.640 -0.000 0.000 0.308 92 D C 0.702 177.067 176.300 0.107 0.000 1.202 92 D CA -0.049 53.882 54.000 -0.116 0.000 1.035 92 D CB 0.378 41.129 40.800 -0.082 0.000 1.427 92 D HN 0.708 nan 8.370 nan 0.000 0.570 93 Q N -0.665 119.167 119.800 0.053 0.000 2.112 93 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 93 Q C 1.498 177.552 176.000 0.089 0.000 0.987 93 Q CA 2.115 57.970 55.803 0.086 0.000 0.858 93 Q CB -0.405 28.357 28.738 0.040 0.000 0.905 93 Q HN 0.441 nan 8.270 nan 0.000 0.420 94 A N 0.074 122.934 122.820 0.066 0.000 2.014 94 A HA 0.196 4.515 4.320 -0.000 0.000 0.210 94 A C 0.115 177.730 177.584 0.053 0.000 1.188 94 A CA 0.405 52.469 52.037 0.045 0.000 0.731 94 A CB 0.213 19.227 19.000 0.025 0.000 0.858 94 A HN 0.446 nan 8.150 nan 0.000 0.464 95 N N -1.547 117.206 118.700 0.089 0.000 2.264 95 N HA 0.571 5.311 4.740 -0.000 0.000 0.288 95 N C -1.642 173.971 175.510 0.172 0.000 1.094 95 N CA -0.518 52.593 53.050 0.102 0.000 0.817 95 N CB 1.969 40.502 38.487 0.076 0.000 1.604 95 N HN 0.066 nan 8.380 nan 0.000 0.473 96 L N 1.110 122.450 121.223 0.194 0.000 2.312 96 L HA 0.483 4.822 4.340 -0.000 0.000 0.281 96 L C -0.004 176.931 176.870 0.108 0.000 1.070 96 L CA 0.046 55.004 54.840 0.197 0.000 0.805 96 L CB 1.282 43.468 42.059 0.212 0.000 1.174 96 L HN 0.518 nan 8.230 nan 0.000 0.434 97 T N 2.407 116.983 114.554 0.035 0.000 2.792 97 T HA 0.557 4.907 4.350 -0.000 0.000 0.280 97 T C -0.510 174.067 174.700 -0.205 0.000 0.990 97 T CA -0.479 61.578 62.100 -0.073 0.000 0.960 97 T CB 1.417 70.264 68.868 -0.035 0.000 0.939 97 T HN 0.180 nan 8.240 nan 0.000 0.439 98 V N 4.454 124.090 119.914 -0.465 0.000 2.357 98 V HA 0.405 4.525 4.120 -0.000 0.000 0.284 98 V C 0.052 175.877 176.094 -0.448 0.000 1.018 98 V CA -0.922 61.016 62.300 -0.603 0.000 0.841 98 V CB 1.240 32.390 31.823 -1.121 0.000 0.991 98 V HN 0.724 nan 8.190 nan 0.000 0.437 99 K N 5.478 125.735 120.400 -0.238 0.000 2.234 99 K HA 0.677 4.997 4.320 -0.000 0.000 0.277 99 K C -0.835 175.724 176.600 -0.068 0.000 1.038 99 K CA -0.355 55.862 56.287 -0.117 0.000 0.888 99 K CB 1.483 33.941 32.500 -0.071 0.000 1.091 99 K HN 0.508 nan 8.250 nan 0.000 0.467 100 L N 3.567 124.789 121.223 -0.002 0.000 2.397 100 L HA 0.545 4.885 4.340 -0.000 0.000 0.266 100 L C -2.128 174.747 176.870 0.008 0.000 1.040 100 L CA -2.517 52.331 54.840 0.014 0.000 0.800 100 L CB 0.577 42.638 42.059 0.002 0.000 1.324 100 L HN 0.377 nan 8.230 nan 0.000 0.469 101 P HA 0.130 nan 4.420 nan 0.000 0.272 101 P C -0.915 176.426 177.300 0.067 0.000 1.240 101 P CA 0.054 63.151 63.100 -0.006 0.000 0.791 101 P CB 0.292 31.968 31.700 -0.039 0.000 0.978 102 D N -0.086 120.343 120.400 0.049 0.000 2.981 102 D HA -0.139 4.501 4.640 -0.000 0.000 0.223 102 D C 0.983 177.211 176.300 -0.119 0.000 1.151 102 D CA 1.944 55.965 54.000 0.035 0.000 0.827 102 D CB -1.848 39.061 40.800 0.181 0.000 1.101 102 D HN 0.766 nan 8.370 nan 0.000 0.426 103 G N -1.857 106.891 108.800 -0.087 0.000 2.168 103 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.263 103 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.263 103 G C 0.240 175.024 174.900 -0.194 0.000 0.977 103 G CA 0.390 45.400 45.100 -0.151 0.000 0.659 103 G HN 0.510 nan 8.290 nan 0.000 0.533 104 Y N 1.101 121.386 120.300 -0.024 0.000 2.379 104 Y HA 0.485 5.035 4.550 -0.001 0.000 0.337 104 Y C 0.949 176.863 175.900 0.023 0.000 1.238 104 Y CA 0.559 58.663 58.100 0.007 0.000 1.405 104 Y CB 0.759 39.218 38.460 -0.001 0.000 1.310 104 Y HN 0.573 nan 8.280 nan 0.000 0.569 105 E N 2.209 122.553 120.200 0.240 0.000 2.407 105 E HA 0.644 4.993 4.350 -0.000 0.000 0.279 105 E C -1.939 174.819 176.600 0.263 0.000 1.012 105 E CA -0.962 55.519 56.400 0.135 0.000 0.800 105 E CB 1.926 31.639 29.700 0.021 0.000 1.276 105 E HN 0.419 nan 8.360 nan 0.000 0.452 106 F N -0.895 119.112 119.950 0.094 0.000 2.686 106 F HA 0.670 5.197 4.527 -0.000 0.000 0.311 106 F C -1.359 174.511 175.800 0.116 0.000 1.128 106 F CA -1.169 56.895 58.000 0.107 0.000 0.946 106 F CB 1.504 40.580 39.000 0.126 0.000 1.336 106 F HN 0.327 nan 8.300 nan 0.000 0.457 107 K N 1.312 121.913 120.400 0.335 0.000 2.156 107 K HA 0.630 4.950 4.320 -0.000 0.000 0.254 107 K C -2.019 174.854 176.600 0.455 0.000 0.950 107 K CA -0.766 55.676 56.287 0.259 0.000 0.849 107 K CB 2.386 34.981 32.500 0.159 0.000 1.100 107 K HN 0.653 nan 8.250 nan 0.000 0.434 108 F N 3.379 123.454 119.950 0.209 0.000 2.561 108 F HA 0.382 4.908 4.527 -0.000 0.000 0.313 108 F C -2.564 173.318 175.800 0.137 0.000 1.126 108 F CA -2.553 55.573 58.000 0.210 0.000 0.918 108 F CB 1.612 40.775 39.000 0.272 0.000 1.199 108 F HN 0.320 nan 8.300 nan 0.000 0.444 109 P HA 0.030 nan 4.420 nan 0.000 0.268 109 P C -0.833 176.317 177.300 -0.250 0.000 1.205 109 P CA 0.042 62.954 63.100 -0.313 0.000 0.771 109 P CB 0.466 31.952 31.700 -0.357 0.000 0.858 110 N N 2.779 121.451 118.700 -0.048 0.000 2.671 110 N HA 0.029 4.769 4.740 -0.000 0.000 0.274 110 N C 0.915 176.420 175.510 -0.008 0.000 1.188 110 N CA 0.137 53.202 53.050 0.025 0.000 1.065 110 N CB -0.320 38.226 38.487 0.098 0.000 1.415 110 N HN 0.197 nan 8.380 nan 0.000 0.511 111 R N 1.328 121.811 120.500 -0.030 0.000 2.148 111 R HA -0.023 4.317 4.340 -0.000 0.000 0.227 111 R C 0.677 176.983 176.300 0.011 0.000 1.103 111 R CA 0.863 56.951 56.100 -0.020 0.000 0.983 111 R CB 0.182 30.476 30.300 -0.009 0.000 0.874 111 R HN 0.336 nan 8.270 nan 0.000 0.451 112 L N 0.234 121.472 121.223 0.025 0.000 2.607 112 L HA 0.121 4.461 4.340 -0.000 0.000 0.228 112 L C -0.281 176.601 176.870 0.021 0.000 1.123 112 L CA 0.485 55.336 54.840 0.019 0.000 0.890 112 L CB -0.669 41.399 42.059 0.014 0.000 1.103 112 L HN 0.144 nan 8.230 nan 0.000 0.468 113 N N -0.020 118.699 118.700 0.032 0.000 2.707 113 N HA -0.228 4.512 4.740 -0.000 0.000 0.253 113 N C -0.393 175.156 175.510 0.064 0.000 0.998 113 N CA 0.085 53.167 53.050 0.052 0.000 0.751 113 N CB -1.249 37.262 38.487 0.039 0.000 0.920 113 N HN 0.277 nan 8.380 nan 0.000 0.539 114 L N 0.367 121.622 121.223 0.053 0.000 2.439 114 L HA 0.062 4.402 4.340 -0.000 0.000 0.269 114 L C 1.539 178.517 176.870 0.179 0.000 1.179 114 L CA 0.346 55.214 54.840 0.046 0.000 0.828 114 L CB 0.540 42.559 42.059 -0.067 0.000 1.106 114 L HN 0.320 nan 8.230 nan 0.000 0.467 115 E N 1.380 121.689 120.200 0.181 0.000 2.511 115 E HA 0.275 4.625 4.350 -0.000 0.000 0.209 115 E C -0.251 176.558 176.600 0.348 0.000 0.986 115 E CA -0.087 56.475 56.400 0.270 0.000 0.974 115 E CB 1.262 31.043 29.700 0.134 0.000 1.030 115 E HN 0.658 nan 8.360 nan 0.000 0.490 116 A N 1.197 124.163 122.820 0.243 0.000 2.515 116 A HA 0.645 4.965 4.320 -0.000 0.000 0.298 116 A C -1.145 176.449 177.584 0.015 0.000 1.059 116 A CA -0.610 51.564 52.037 0.227 0.000 0.698 116 A CB 1.226 20.300 19.000 0.124 0.000 1.289 116 A HN 0.070 nan 8.150 nan 0.000 0.404 117 I N 1.660 122.224 120.570 -0.010 0.000 2.355 117 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 117 I C 0.266 176.395 176.117 0.020 0.000 0.999 117 I CA -0.187 61.061 61.300 -0.086 0.000 1.163 117 I CB 1.691 39.577 38.000 -0.190 0.000 1.316 117 I HN 0.865 nan 8.210 nan 0.000 0.454 118 N N 3.841 122.569 118.700 0.048 0.000 2.197 118 N HA 0.093 4.832 4.740 -0.000 0.000 0.201 118 N C -0.889 174.706 175.510 0.141 0.000 1.148 118 N CA -0.153 52.941 53.050 0.072 0.000 0.883 118 N CB 0.718 39.241 38.487 0.061 0.000 1.012 118 N HN 0.499 nan 8.380 nan 0.000 0.507 119 Y N 1.199 121.504 120.300 0.007 0.000 2.406 119 Y HA 0.568 5.118 4.550 0.000 0.000 0.340 119 Y C -1.381 174.545 175.900 0.043 0.000 0.975 119 Y CA -1.062 57.053 58.100 0.025 0.000 1.056 119 Y CB 1.110 39.578 38.460 0.014 0.000 1.210 119 Y HN -0.231 nan 8.280 nan 0.000 0.448 120 M N 5.757 125.069 119.600 -0.480 0.000 2.386 120 M HA 0.860 5.340 4.480 -0.000 0.000 0.293 120 M C -2.073 173.887 176.300 -0.567 0.000 1.120 120 M CA -0.553 54.527 55.300 -0.367 0.000 0.909 120 M CB 1.842 34.385 32.600 -0.095 0.000 1.661 120 M HN 0.836 nan 8.290 nan 0.000 0.452 121 A N 3.167 125.783 122.820 -0.341 0.000 2.422 121 A HA 0.949 5.268 4.320 -0.000 0.000 0.302 121 A C -1.435 176.174 177.584 0.042 0.000 1.041 121 A CA -0.539 51.400 52.037 -0.164 0.000 0.708 121 A CB 1.606 20.555 19.000 -0.085 0.000 1.257 121 A HN 1.019 nan 8.150 nan 0.000 0.414 122 A N 1.376 124.251 122.820 0.091 0.000 2.325 122 A HA 0.853 5.172 4.320 -0.000 0.000 0.333 122 A C -0.813 176.881 177.584 0.184 0.000 1.155 122 A CA -0.339 51.813 52.037 0.192 0.000 0.814 122 A CB 1.225 20.370 19.000 0.242 0.000 1.206 122 A HN 0.853 nan 8.150 nan 0.000 0.482 123 D N -1.143 119.394 120.400 0.229 0.000 2.609 123 D HA 0.584 5.224 4.640 -0.000 0.000 0.239 123 D C 0.323 176.765 176.300 0.236 0.000 1.229 123 D CA 1.125 55.244 54.000 0.199 0.000 0.808 123 D CB 1.739 42.650 40.800 0.184 0.000 1.448 123 D HN 1.617 nan 8.370 nan 0.000 0.433 124 G N 1.493 110.408 108.800 0.191 0.000 2.512 124 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.240 124 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.240 124 G C -0.692 174.331 174.900 0.205 0.000 1.246 124 G CA 0.038 45.257 45.100 0.199 0.000 0.919 124 G HN 0.565 nan 8.290 nan 0.000 0.577 125 D N 0.787 121.330 120.400 0.238 0.000 2.994 125 D HA 0.494 5.134 4.640 -0.000 0.000 0.240 125 D C -0.422 175.965 176.300 0.145 0.000 1.195 125 D CA 0.609 54.700 54.000 0.152 0.000 0.957 125 D CB -0.084 40.779 40.800 0.105 0.000 1.105 125 D HN 0.394 nan 8.370 nan 0.000 0.477 126 F N 1.031 120.930 119.950 -0.084 0.000 2.630 126 F HA 0.240 4.767 4.527 0.001 0.000 0.325 126 F C -1.245 174.482 175.800 -0.121 0.000 1.184 126 F CA -0.933 56.920 58.000 -0.244 0.000 1.011 126 F CB 1.632 40.346 39.000 -0.476 0.000 1.268 126 F HN -0.307 nan 8.300 nan 0.000 0.480 127 K N 8.203 128.223 120.400 -0.635 0.000 2.425 127 K HA 0.497 4.816 4.320 -0.000 0.000 0.259 127 K C -0.900 175.301 176.600 -0.665 0.000 0.978 127 K CA -0.517 55.485 56.287 -0.475 0.000 0.883 127 K CB 0.962 33.300 32.500 -0.269 0.000 1.110 127 K HN 0.774 nan 8.250 nan 0.000 0.436 128 I N 5.301 125.571 120.570 -0.499 0.000 2.533 128 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 128 I C 0.555 176.529 176.117 -0.238 0.000 1.109 128 I CA 0.164 61.237 61.300 -0.379 0.000 1.412 128 I CB 0.410 38.310 38.000 -0.166 0.000 1.396 128 I HN 0.400 nan 8.210 nan 0.000 0.543 132 A N 4.566 127.092 122.820 -0.490 0.000 2.401 132 A HA 1.020 5.340 4.320 -0.000 0.000 0.310 132 A C -1.367 175.839 177.584 -0.629 0.000 1.075 132 A CA -0.494 51.221 52.037 -0.537 0.000 0.746 132 A CB 1.410 20.275 19.000 -0.224 0.000 1.277 132 A HN 0.752 nan 8.150 nan 0.000 0.425 133 F N 2.298 122.257 119.950 0.015 0.000 2.426 133 F HA 0.573 5.100 4.527 -0.001 0.000 0.348 133 F C 0.241 176.048 175.800 0.012 0.000 1.124 133 F CA -0.442 57.569 58.000 0.018 0.000 1.008 133 F CB 1.859 40.872 39.000 0.022 0.000 1.139 133 F HN 0.702 nan 8.300 nan 0.000 0.452 134 D N 0.000 120.491 120.400 0.152 0.000 6.856 134 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 134 D CA 0.000 54.057 54.000 0.096 0.000 0.868 134 D CB 0.000 40.832 40.800 0.053 0.000 0.688 134 D HN 0.000 nan 8.370 nan 0.000 0.683