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 1tk9_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLINLVEKEW QEHQKIVQAS EILKGQIAKV GELLCECLKK GGKILICGNG DATA SEQUENCE GSAADAQHFA AELSGRYKKE RKALAGIALT TDTSALSAIG NDYGFEFVFS DATA SEQUENCE RQVEALGNEK DVLIGISTSG KSPNVLEALK KAKELNXLCL GLSGKGGGXX DATA SEQUENCE NKLCDHNLVV PSDDTARIQE XHILIIHTLC QIIDESF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 3 L N 0.796 122.015 121.223 -0.006 0.000 2.131 3 L HA -0.020 4.320 4.340 0.000 0.000 0.210 3 L C 2.234 179.097 176.870 -0.012 0.000 1.092 3 L CA 1.392 56.229 54.840 -0.004 0.000 0.759 3 L CB -0.694 41.361 42.059 -0.006 0.000 0.903 3 L HN 0.669 nan 8.230 nan 0.000 0.435 4 I N -0.162 120.394 120.570 -0.023 0.000 2.315 4 I HA -0.255 3.915 4.170 0.000 0.000 0.248 4 I C 2.141 178.239 176.117 -0.032 0.000 1.117 4 I CA 0.895 62.171 61.300 -0.041 0.000 1.404 4 I CB -0.345 37.626 38.000 -0.048 0.000 1.071 4 I HN 0.353 nan 8.210 nan 0.000 0.419 5 N N 0.947 119.638 118.700 -0.014 0.000 2.188 5 N HA -0.146 4.594 4.740 0.000 0.000 0.184 5 N C 1.959 177.479 175.510 0.017 0.000 1.018 5 N CA 1.038 54.087 53.050 -0.001 0.000 0.858 5 N CB -0.335 38.154 38.487 0.003 0.000 0.989 5 N HN 0.340 nan 8.380 nan 0.000 0.426 6 L N 1.114 122.348 121.223 0.019 0.000 1.989 6 L HA -0.177 4.163 4.340 0.000 0.000 0.211 6 L C 1.983 178.892 176.870 0.065 0.000 1.071 6 L CA 1.198 56.061 54.840 0.038 0.000 0.749 6 L CB -0.272 41.806 42.059 0.031 0.000 0.890 6 L HN -0.110 nan 8.230 nan 0.000 0.431 7 V N 0.265 120.207 119.914 0.047 0.000 2.332 7 V HA -0.309 3.811 4.120 0.000 0.000 0.248 7 V C 2.414 178.581 176.094 0.121 0.000 1.055 7 V CA 2.275 64.620 62.300 0.076 0.000 1.038 7 V CB -0.749 31.036 31.823 -0.064 0.000 0.651 7 V HN 0.539 nan 8.190 nan 0.000 0.450 8 E N 0.117 120.340 120.200 0.037 0.000 2.077 8 E HA -0.273 4.077 4.350 0.000 0.000 0.193 8 E C 2.290 178.980 176.600 0.150 0.000 0.989 8 E CA 1.394 57.833 56.400 0.065 0.000 0.800 8 E CB -0.224 29.483 29.700 0.011 0.000 0.746 8 E HN 0.556 nan 8.360 nan 0.000 0.452 9 K N 1.013 121.481 120.400 0.113 0.000 2.026 9 K HA -0.206 4.114 4.320 0.000 0.000 0.208 9 K C 2.019 178.704 176.600 0.142 0.000 1.048 9 K CA 1.270 57.621 56.287 0.106 0.000 0.929 9 K CB 0.116 32.658 32.500 0.071 0.000 0.713 9 K HN -0.023 nan 8.250 nan 0.000 0.439 10 E N 0.191 120.496 120.200 0.175 0.000 2.085 10 E HA -0.237 4.113 4.350 0.000 0.000 0.194 10 E C 1.865 178.586 176.600 0.201 0.000 0.994 10 E CA 1.018 57.524 56.400 0.176 0.000 0.801 10 E CB -0.363 29.461 29.700 0.208 0.000 0.743 10 E HN 0.528 nan 8.360 nan 0.000 0.453 11 W N 1.565 122.878 121.300 0.022 0.000 2.355 11 W HA -0.202 4.458 4.660 0.000 0.000 0.309 11 W C 2.240 178.800 176.519 0.068 0.000 1.206 11 W CA 1.211 58.571 57.345 0.024 0.000 1.284 11 W CB -0.100 29.358 29.460 -0.004 0.000 1.145 11 W HN 0.252 nan 8.180 nan 0.000 0.502 12 Q N -0.219 119.727 119.800 0.244 0.000 2.084 12 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 12 Q C 1.935 177.988 176.000 0.090 0.000 0.978 12 Q CA 1.209 57.099 55.803 0.145 0.000 0.844 12 Q CB -0.361 28.444 28.738 0.112 0.000 0.898 12 Q HN 0.118 nan 8.270 nan 0.000 0.426 13 E N 0.161 120.409 120.200 0.080 0.000 2.077 13 E HA -0.211 4.139 4.350 0.000 0.000 0.193 13 E C 1.778 178.385 176.600 0.012 0.000 0.989 13 E CA 1.274 57.697 56.400 0.037 0.000 0.800 13 E CB -0.323 29.397 29.700 0.033 0.000 0.746 13 E HN 0.492 nan 8.360 nan 0.000 0.452 14 H N 1.013 120.030 119.070 -0.087 0.000 2.321 14 H HA -0.060 4.496 4.556 0.000 0.000 0.300 14 H C 2.100 177.358 175.328 -0.118 0.000 1.087 14 H CA 2.099 58.056 56.048 -0.152 0.000 1.319 14 H CB 0.188 29.766 29.762 -0.306 0.000 1.379 14 H HN 0.112 nan 8.280 nan 0.000 0.501 15 Q N 0.186 120.022 119.800 0.060 0.000 2.124 15 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 15 Q C 2.233 178.216 176.000 -0.027 0.000 0.977 15 Q CA 1.557 57.381 55.803 0.034 0.000 0.850 15 Q CB 0.030 28.815 28.738 0.079 0.000 0.901 15 Q HN 0.501 nan 8.270 nan 0.000 0.429 16 K N 0.228 120.612 120.400 -0.026 0.000 2.026 16 K HA -0.119 4.202 4.320 0.000 0.000 0.208 16 K C 2.002 178.559 176.600 -0.071 0.000 1.048 16 K CA 1.003 57.269 56.287 -0.034 0.000 0.929 16 K CB -0.008 32.480 32.500 -0.019 0.000 0.713 16 K HN 0.152 nan 8.250 nan 0.000 0.439 17 I N 0.989 121.488 120.570 -0.118 0.000 2.361 17 I HA -0.195 3.975 4.170 0.000 0.000 0.251 17 I C 2.291 178.307 176.117 -0.167 0.000 1.133 17 I CA 1.166 62.377 61.300 -0.148 0.000 1.413 17 I CB -1.088 36.792 38.000 -0.199 0.000 1.073 17 I HN -0.071 nan 8.210 nan 0.000 0.424 18 V N 0.821 120.607 119.914 -0.213 0.000 2.295 18 V HA -0.304 3.816 4.120 0.000 0.000 0.246 18 V C 2.672 178.715 176.094 -0.084 0.000 1.049 18 V CA 2.073 64.271 62.300 -0.169 0.000 1.024 18 V CB -0.798 30.934 31.823 -0.150 0.000 0.648 18 V HN 0.471 nan 8.190 nan 0.000 0.447 19 Q N -0.031 119.733 119.800 -0.060 0.000 2.050 19 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 19 Q C 2.226 178.206 176.000 -0.033 0.000 0.980 19 Q CA 1.977 57.760 55.803 -0.033 0.000 0.840 19 Q CB -0.312 28.415 28.738 -0.018 0.000 0.898 19 Q HN 0.615 nan 8.270 nan 0.000 0.424 20 A N 0.041 122.836 122.820 -0.042 0.000 1.972 20 A HA -0.120 4.200 4.320 0.000 0.000 0.219 20 A C 2.139 179.701 177.584 -0.037 0.000 1.169 20 A CA 1.655 53.671 52.037 -0.036 0.000 0.635 20 A CB -0.459 18.516 19.000 -0.040 0.000 0.810 20 A HN 0.407 nan 8.150 nan 0.000 0.446 21 S N -0.221 115.448 115.700 -0.051 0.000 2.603 21 S HA -0.050 4.420 4.470 0.000 0.000 0.229 21 S C 1.389 175.971 174.600 -0.029 0.000 0.972 21 S CA 0.739 58.912 58.200 -0.044 0.000 0.935 21 S CB -0.218 62.943 63.200 -0.065 0.000 0.769 21 S HN 0.694 nan 8.310 nan 0.000 0.536 22 E N 1.463 121.647 120.200 -0.026 0.000 2.204 22 E HA -0.137 4.213 4.350 0.000 0.000 0.195 22 E C 1.824 178.418 176.600 -0.010 0.000 0.990 22 E CA 1.052 57.443 56.400 -0.015 0.000 0.821 22 E CB -0.380 29.313 29.700 -0.012 0.000 0.750 22 E HN 0.758 nan 8.360 nan 0.000 0.477 23 I N -1.630 118.935 120.570 -0.009 0.000 3.083 23 I HA -0.144 4.026 4.170 0.000 0.000 0.273 23 I C 1.592 177.709 176.117 -0.000 0.000 1.297 23 I CA 0.970 62.268 61.300 -0.004 0.000 1.452 23 I CB -0.194 37.804 38.000 -0.004 0.000 1.078 23 I HN 0.019 nan 8.210 nan 0.000 0.484 24 L N 1.610 122.832 121.223 -0.002 0.000 2.592 24 L HA 0.077 4.417 4.340 0.000 0.000 0.227 24 L C 2.487 179.357 176.870 -0.001 0.000 1.127 24 L CA 0.165 55.006 54.840 0.002 0.000 0.884 24 L CB -0.422 41.638 42.059 0.002 0.000 1.065 24 L HN 0.315 nan 8.230 nan 0.000 0.457 25 K N 0.597 120.996 120.400 -0.003 0.000 2.089 25 K HA -0.165 4.155 4.320 0.000 0.000 0.210 25 K C 1.995 178.593 176.600 -0.004 0.000 1.048 25 K CA 1.717 58.001 56.287 -0.004 0.000 0.926 25 K CB -0.825 31.674 32.500 -0.003 0.000 0.714 25 K HN 0.205 nan 8.250 nan 0.000 0.448 26 G N 1.188 109.989 108.800 0.001 0.000 2.433 26 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 26 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 26 G C 1.489 176.389 174.900 -0.000 0.000 1.186 26 G CA 0.740 45.841 45.100 0.002 0.000 0.779 26 G HN 0.404 nan 8.290 nan 0.000 0.543 27 Q N -0.214 119.592 119.800 0.010 0.000 2.096 27 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 27 Q C 2.661 178.647 176.000 -0.025 0.000 0.982 27 Q CA 1.123 56.935 55.803 0.014 0.000 0.850 27 Q CB -0.239 28.523 28.738 0.040 0.000 0.901 27 Q HN 0.542 nan 8.270 nan 0.000 0.422 28 I N 0.486 121.044 120.570 -0.020 0.000 2.264 28 I HA -0.297 3.873 4.170 0.000 0.000 0.248 28 I C 2.408 178.501 176.117 -0.040 0.000 1.111 28 I CA 0.959 62.240 61.300 -0.031 0.000 1.382 28 I CB -0.420 37.564 38.000 -0.026 0.000 1.060 28 I HN 0.171 nan 8.210 nan 0.000 0.418 29 A N 0.829 123.629 122.820 -0.033 0.000 1.877 29 A HA -0.259 4.061 4.320 0.000 0.000 0.216 29 A C 2.286 179.836 177.584 -0.055 0.000 1.186 29 A CA 2.016 54.033 52.037 -0.034 0.000 0.620 29 A CB -0.454 18.532 19.000 -0.022 0.000 0.822 29 A HN 0.255 nan 8.150 nan 0.000 0.443 30 K N 0.034 120.386 120.400 -0.080 0.000 2.026 30 K HA -0.073 4.247 4.320 0.000 0.000 0.208 30 K C 1.684 178.168 176.600 -0.194 0.000 1.048 30 K CA 1.968 58.171 56.287 -0.140 0.000 0.929 30 K CB -0.851 31.539 32.500 -0.184 0.000 0.713 30 K HN 0.179 nan 8.250 nan 0.000 0.439 31 V N 0.488 120.287 119.914 -0.193 0.000 2.343 31 V HA -0.183 3.938 4.120 0.000 0.000 0.247 31 V C 2.329 178.379 176.094 -0.074 0.000 1.051 31 V CA 2.150 64.356 62.300 -0.157 0.000 1.036 31 V CB -1.184 30.584 31.823 -0.093 0.000 0.654 31 V HN 0.598 nan 8.190 nan 0.000 0.451 32 G N -0.854 107.918 108.800 -0.047 0.000 2.442 32 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 32 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 32 G C 1.545 176.438 174.900 -0.011 0.000 1.141 32 G CA 1.028 46.121 45.100 -0.011 0.000 0.763 32 G HN 0.581 nan 8.290 nan 0.000 0.554 33 E N -0.159 120.019 120.200 -0.036 0.000 2.072 33 E HA -0.017 4.333 4.350 0.000 0.000 0.191 33 E C 2.542 179.121 176.600 -0.035 0.000 0.985 33 E CA 0.386 56.765 56.400 -0.035 0.000 0.801 33 E CB -0.169 29.503 29.700 -0.045 0.000 0.750 33 E HN 0.449 nan 8.360 nan 0.000 0.452 34 L N 0.586 121.775 121.223 -0.057 0.000 2.046 34 L HA -0.206 4.134 4.340 0.000 0.000 0.208 34 L C 2.510 179.368 176.870 -0.021 0.000 1.077 34 L CA 0.853 55.664 54.840 -0.048 0.000 0.747 34 L CB -0.320 41.689 42.059 -0.083 0.000 0.896 34 L HN 0.259 nan 8.230 nan 0.000 0.432 35 L N -1.376 119.839 121.223 -0.012 0.000 2.083 35 L HA -0.248 4.092 4.340 0.000 0.000 0.209 35 L C 2.681 179.580 176.870 0.048 0.000 1.083 35 L CA 0.998 55.842 54.840 0.006 0.000 0.752 35 L CB -0.623 41.447 42.059 0.018 0.000 0.899 35 L HN 0.408 nan 8.230 nan 0.000 0.433 36 C N -0.102 119.235 119.300 0.062 0.000 2.446 36 C HA -0.120 4.341 4.460 0.000 0.000 0.277 36 C C 2.653 177.672 174.990 0.049 0.000 1.275 36 C CA 0.540 59.618 59.018 0.100 0.000 1.727 36 C CB -0.634 27.120 27.740 0.024 0.000 2.010 36 C HN 0.511 nan 8.230 nan 0.000 0.486 37 E N -0.421 119.783 120.200 0.008 0.000 2.051 37 E HA -0.262 4.088 4.350 0.000 0.000 0.192 37 E C 2.215 178.824 176.600 0.015 0.000 0.991 37 E CA 1.603 58.000 56.400 -0.004 0.000 0.799 37 E CB -0.322 29.370 29.700 -0.013 0.000 0.748 37 E HN 0.759 nan 8.360 nan 0.000 0.449 38 C N 0.981 120.291 119.300 0.017 0.000 2.388 38 C HA -0.176 4.284 4.460 0.000 0.000 0.277 38 C C 2.566 177.577 174.990 0.035 0.000 1.210 38 C CA 0.953 59.979 59.018 0.013 0.000 1.743 38 C CB -1.073 26.664 27.740 -0.006 0.000 2.047 38 C HN 0.370 nan 8.230 nan 0.000 0.458 39 L N 0.589 121.857 121.223 0.074 0.000 2.046 39 L HA -0.146 4.195 4.340 0.000 0.000 0.208 39 L C 2.838 179.817 176.870 0.181 0.000 1.077 39 L CA 1.920 56.834 54.840 0.124 0.000 0.747 39 L CB -0.686 41.490 42.059 0.195 0.000 0.896 39 L HN 0.405 nan 8.230 nan 0.000 0.432 40 K N 0.678 121.183 120.400 0.174 0.000 2.283 40 K HA -0.153 4.167 4.320 0.000 0.000 0.202 40 K C 1.640 178.269 176.600 0.049 0.000 1.048 40 K CA 1.066 57.411 56.287 0.096 0.000 0.948 40 K CB -0.019 32.457 32.500 -0.040 0.000 0.742 40 K HN 0.424 nan 8.250 nan 0.000 0.458 41 K N -0.620 119.802 120.400 0.036 0.000 2.410 41 K HA 0.131 4.451 4.320 0.000 0.000 0.200 41 K C 0.656 177.267 176.600 0.019 0.000 1.023 41 K CA 0.555 56.852 56.287 0.018 0.000 1.149 41 K CB 0.613 33.117 32.500 0.007 0.000 0.859 41 K HN 0.080 nan 8.250 nan 0.000 0.514 42 G N 0.312 109.130 108.800 0.030 0.000 2.141 42 G HA2 -0.220 3.740 3.960 0.000 0.000 0.231 42 G HA3 -0.220 3.740 3.960 0.000 0.000 0.231 42 G C 0.302 175.205 174.900 0.004 0.000 0.984 42 G CA -0.322 44.788 45.100 0.018 0.000 0.660 42 G HN 0.660 nan 8.290 nan 0.000 0.525 43 G N -0.196 108.606 108.800 0.004 0.000 2.504 43 G HA2 0.687 4.647 3.960 0.000 0.000 0.288 43 G HA3 0.687 4.647 3.960 0.000 0.000 0.288 43 G C 0.056 174.939 174.900 -0.028 0.000 1.182 43 G CA 0.000 45.093 45.100 -0.012 0.000 0.894 43 G HN 0.891 nan 8.290 nan 0.000 0.521 44 K N -0.715 119.657 120.400 -0.045 0.000 2.281 44 K HA 0.679 4.999 4.320 0.000 0.000 0.242 44 K C -1.066 175.477 176.600 -0.094 0.000 0.971 44 K CA -0.964 55.280 56.287 -0.072 0.000 0.834 44 K CB 2.453 34.912 32.500 -0.068 0.000 1.181 44 K HN 0.300 nan 8.250 nan 0.000 0.435 45 I N 3.075 123.561 120.570 -0.139 0.000 2.328 45 I HA 0.234 4.404 4.170 0.000 0.000 0.287 45 I C -0.588 175.410 176.117 -0.197 0.000 1.012 45 I CA -0.897 60.292 61.300 -0.184 0.000 1.195 45 I CB 0.965 38.798 38.000 -0.279 0.000 1.350 45 I HN 0.352 nan 8.210 nan 0.000 0.464 46 L N 7.516 128.642 121.223 -0.161 0.000 2.289 46 L HA 0.618 4.958 4.340 0.000 0.000 0.285 46 L C -0.379 176.380 176.870 -0.185 0.000 1.049 46 L CA -0.536 54.211 54.840 -0.155 0.000 0.804 46 L CB 1.285 43.276 42.059 -0.112 0.000 1.195 46 L HN 0.487 nan 8.230 nan 0.000 0.428 47 I N 2.648 123.094 120.570 -0.207 0.000 2.608 47 I HA 0.606 4.776 4.170 0.000 0.000 0.295 47 I C -0.434 175.505 176.117 -0.297 0.000 1.049 47 I CA -0.645 60.527 61.300 -0.214 0.000 1.063 47 I CB 2.211 40.102 38.000 -0.182 0.000 1.248 47 I HN 0.711 nan 8.210 nan 0.000 0.424 48 C N 2.407 121.479 119.300 -0.380 0.000 3.239 48 C HA 1.054 5.514 4.460 0.000 0.000 0.317 48 C C -0.200 174.494 174.990 -0.493 0.000 1.310 48 C CA -0.366 58.208 59.018 -0.739 0.000 1.371 48 C CB 1.087 27.954 27.740 -1.454 0.000 1.714 48 C HN 1.233 nan 8.230 nan 0.000 0.473 49 G N 1.561 110.112 108.800 -0.415 0.000 2.356 49 G HA2 0.517 4.477 3.960 0.000 0.000 0.294 49 G HA3 0.517 4.477 3.960 0.000 0.000 0.294 49 G C -2.367 172.675 174.900 0.236 0.000 1.423 49 G CA -0.635 44.468 45.100 0.006 0.000 0.806 49 G HN 0.959 nan 8.290 nan 0.000 0.527 50 N N -0.282 118.566 118.700 0.246 0.000 2.384 50 N HA 0.640 5.380 4.740 0.000 0.000 0.301 50 N C 0.985 176.599 175.510 0.173 0.000 1.133 50 N CA 0.506 53.714 53.050 0.264 0.000 0.853 50 N CB 1.912 40.565 38.487 0.276 0.000 1.241 50 N HN 1.591 nan 8.380 nan 0.000 0.502 51 G N 1.268 110.161 108.800 0.156 0.000 2.651 51 G HA2 -0.394 3.566 3.960 0.000 0.000 0.315 51 G HA3 -0.394 3.566 3.960 0.000 0.000 0.315 51 G C 1.083 176.040 174.900 0.095 0.000 1.258 51 G CA 0.756 45.920 45.100 0.106 0.000 1.002 51 G HN 0.720 nan 8.290 nan 0.000 0.551 52 G N -0.732 108.114 108.800 0.077 0.000 2.450 52 G HA2 0.007 3.967 3.960 0.000 0.000 0.220 52 G HA3 0.007 3.967 3.960 0.000 0.000 0.220 52 G C 2.105 177.057 174.900 0.086 0.000 1.130 52 G CA 2.125 47.267 45.100 0.069 0.000 0.760 52 G HN 1.131 nan 8.290 nan 0.000 0.557 53 S N 0.728 116.490 115.700 0.103 0.000 2.428 53 S HA 0.116 4.586 4.470 0.000 0.000 0.230 53 S C 2.693 177.344 174.600 0.083 0.000 1.014 53 S CA 0.903 59.167 58.200 0.105 0.000 0.957 53 S CB -0.142 63.127 63.200 0.114 0.000 0.784 53 S HN 0.588 nan 8.310 nan 0.000 0.499 54 A N 1.597 124.479 122.820 0.103 0.000 1.929 54 A HA 0.238 4.558 4.320 0.000 0.000 0.216 54 A C 2.333 179.969 177.584 0.088 0.000 1.176 54 A CA 1.423 53.520 52.037 0.100 0.000 0.628 54 A CB -0.958 18.134 19.000 0.153 0.000 0.816 54 A HN 0.487 nan 8.150 nan 0.000 0.444 55 A N 0.335 123.209 122.820 0.091 0.000 1.877 55 A HA -0.185 4.135 4.320 0.000 0.000 0.216 55 A C 1.748 179.405 177.584 0.123 0.000 1.186 55 A CA 1.815 53.906 52.037 0.091 0.000 0.620 55 A CB -0.606 18.435 19.000 0.068 0.000 0.822 55 A HN 0.456 nan 8.150 nan 0.000 0.443 56 D N 0.262 120.731 120.400 0.115 0.000 2.149 56 D HA -0.099 4.541 4.640 0.000 0.000 0.198 56 D C 2.210 178.601 176.300 0.151 0.000 0.990 56 D CA 1.467 55.550 54.000 0.140 0.000 0.839 56 D CB -0.450 40.404 40.800 0.089 0.000 0.948 56 D HN 0.443 nan 8.370 nan 0.000 0.460 57 A N 1.511 124.391 122.820 0.099 0.000 1.865 57 A HA -0.265 4.055 4.320 0.000 0.000 0.217 57 A C 2.212 179.846 177.584 0.085 0.000 1.191 57 A CA 2.326 54.402 52.037 0.066 0.000 0.623 57 A CB -0.863 18.119 19.000 -0.031 0.000 0.826 57 A HN 0.424 nan 8.150 nan 0.000 0.444 58 Q N -1.553 118.303 119.800 0.092 0.000 2.167 58 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 58 Q C 1.937 178.036 176.000 0.165 0.000 0.970 58 Q CA 1.754 57.614 55.803 0.095 0.000 0.855 58 Q CB -0.627 28.163 28.738 0.087 0.000 0.911 58 Q HN 0.783 nan 8.270 nan 0.000 0.438 59 H N 0.549 119.678 119.070 0.099 0.000 2.321 59 H HA -0.152 4.404 4.556 0.000 0.000 0.300 59 H C 1.586 177.034 175.328 0.199 0.000 1.087 59 H CA 1.748 57.871 56.048 0.125 0.000 1.319 59 H CB -0.489 29.334 29.762 0.102 0.000 1.379 59 H HN 0.333 nan 8.280 nan 0.000 0.501 60 F N 1.182 121.029 119.950 -0.172 0.000 2.102 60 F HA -0.074 4.453 4.527 0.000 0.000 0.298 60 F C 2.579 178.290 175.800 -0.148 0.000 1.105 60 F CA 1.460 59.316 58.000 -0.239 0.000 1.239 60 F CB -1.324 37.574 39.000 -0.170 0.000 0.991 60 F HN 0.313 nan 8.300 nan 0.000 0.474 61 A N 0.116 122.950 122.820 0.023 0.000 1.933 61 A HA -0.022 4.299 4.320 0.000 0.000 0.218 61 A C 2.465 180.035 177.584 -0.023 0.000 1.175 61 A CA 1.914 53.895 52.037 -0.093 0.000 0.628 61 A CB -1.391 17.561 19.000 -0.080 0.000 0.814 61 A HN 0.418 nan 8.150 nan 0.000 0.444 62 A N -0.474 122.374 122.820 0.048 0.000 1.930 62 A HA -0.107 4.213 4.320 0.000 0.000 0.217 62 A C 1.899 179.529 177.584 0.076 0.000 1.175 62 A CA 1.585 53.664 52.037 0.070 0.000 0.627 62 A CB -0.346 18.731 19.000 0.128 0.000 0.815 62 A HN 0.440 nan 8.150 nan 0.000 0.443 63 E N 0.128 120.382 120.200 0.090 0.000 2.150 63 E HA -0.101 4.249 4.350 0.000 0.000 0.193 63 E C 2.021 178.662 176.600 0.068 0.000 0.985 63 E CA 0.782 57.252 56.400 0.118 0.000 0.814 63 E CB -0.364 29.406 29.700 0.117 0.000 0.752 63 E HN 0.690 nan 8.360 nan 0.000 0.466 64 L N 0.934 122.162 121.223 0.008 0.000 2.023 64 L HA -0.129 4.211 4.340 0.000 0.000 0.205 64 L C 2.675 179.495 176.870 -0.083 0.000 1.073 64 L CA 1.479 56.274 54.840 -0.074 0.000 0.745 64 L CB -0.606 41.349 42.059 -0.173 0.000 0.900 64 L HN 0.133 nan 8.230 nan 0.000 0.435 65 S N -0.391 115.270 115.700 -0.065 0.000 2.383 65 S HA -0.040 4.430 4.470 0.000 0.000 0.227 65 S C 1.525 176.106 174.600 -0.031 0.000 1.026 65 S CA 0.749 58.915 58.200 -0.057 0.000 0.981 65 S CB -0.705 62.469 63.200 -0.042 0.000 0.818 65 S HN 0.397 nan 8.310 nan 0.000 0.472 66 G N 1.326 110.124 108.800 -0.003 0.000 3.348 66 G HA2 0.528 4.488 3.960 0.000 0.000 0.180 66 G HA3 0.528 4.488 3.960 0.000 0.000 0.180 66 G C -0.177 174.735 174.900 0.020 0.000 1.915 66 G CA -0.697 44.411 45.100 0.014 0.000 0.937 66 G HN 0.548 nan 8.290 nan 0.000 0.564 67 R N -1.747 118.783 120.500 0.050 0.000 2.651 67 R HA 0.437 4.777 4.340 0.000 0.000 0.278 67 R C -0.291 176.083 176.300 0.124 0.000 1.010 67 R CA -0.744 55.395 56.100 0.065 0.000 0.896 67 R CB 1.627 31.946 30.300 0.033 0.000 1.211 67 R HN 0.466 nan 8.270 nan 0.000 0.456 68 Y N 3.639 123.940 120.300 0.001 0.000 2.254 68 Y HA 0.323 4.873 4.550 0.000 0.000 0.274 68 Y C 0.564 176.456 175.900 -0.013 0.000 1.093 68 Y CA 1.466 59.566 58.100 -0.002 0.000 1.105 68 Y CB 0.389 38.850 38.460 0.002 0.000 1.041 68 Y HN 0.591 nan 8.280 nan 0.000 0.489 69 K N -0.426 119.874 120.400 -0.167 0.000 2.638 69 K HA 0.151 4.471 4.320 0.000 0.000 0.207 69 K C 0.095 176.661 176.600 -0.057 0.000 1.429 69 K CA -0.409 55.732 56.287 -0.242 0.000 0.957 69 K CB 0.379 32.659 32.500 -0.367 0.000 1.733 69 K HN -0.115 nan 8.250 nan 0.000 0.474 70 K N 2.240 122.655 120.400 0.025 0.000 2.336 70 K HA -0.021 4.299 4.320 0.000 0.000 0.262 70 K C -0.451 176.173 176.600 0.040 0.000 0.992 70 K CA 0.226 56.538 56.287 0.041 0.000 0.927 70 K CB 0.740 33.287 32.500 0.078 0.000 0.956 70 K HN -0.123 nan 8.250 nan 0.000 0.495 71 E N 2.978 123.197 120.200 0.032 0.000 2.152 71 E HA 0.096 4.446 4.350 0.000 0.000 0.285 71 E C -0.811 175.812 176.600 0.039 0.000 1.043 71 E CA -0.295 56.121 56.400 0.027 0.000 0.839 71 E CB 0.491 30.202 29.700 0.019 0.000 1.069 71 E HN 0.574 nan 8.360 nan 0.000 0.399 72 R N 2.779 123.297 120.500 0.031 0.000 2.781 72 R HA 0.352 4.692 4.340 0.000 0.000 0.268 72 R C -0.806 175.491 176.300 -0.004 0.000 1.047 72 R CA -0.896 55.224 56.100 0.033 0.000 0.925 72 R CB 0.102 30.436 30.300 0.057 0.000 1.246 72 R HN 0.474 nan 8.270 nan 0.000 0.456 73 K N 0.621 121.013 120.400 -0.014 0.000 2.286 73 K HA 0.439 4.759 4.320 0.000 0.000 0.256 73 K C 0.011 176.553 176.600 -0.097 0.000 0.999 73 K CA 0.025 56.287 56.287 -0.041 0.000 0.908 73 K CB 0.333 32.818 32.500 -0.025 0.000 0.981 73 K HN 0.601 nan 8.250 nan 0.000 0.500 74 A N 2.611 125.383 122.820 -0.079 0.000 2.440 74 A HA 0.333 4.653 4.320 0.000 0.000 0.251 74 A C -0.212 177.283 177.584 -0.148 0.000 1.089 74 A CA -0.663 51.319 52.037 -0.092 0.000 0.779 74 A CB -0.080 18.885 19.000 -0.058 0.000 1.022 74 A HN 0.619 nan 8.150 nan 0.000 0.492 75 L N 1.570 122.683 121.223 -0.182 0.000 2.334 75 L HA 0.551 4.891 4.340 0.000 0.000 0.273 75 L C 0.871 177.642 176.870 -0.165 0.000 1.013 75 L CA -0.795 53.903 54.840 -0.236 0.000 0.816 75 L CB 1.894 43.748 42.059 -0.342 0.000 1.278 75 L HN 0.772 nan 8.230 nan 0.000 0.431 76 A N 2.129 124.861 122.820 -0.147 0.000 3.030 76 A HA 0.444 4.764 4.320 0.000 0.000 0.273 76 A C 0.529 178.028 177.584 -0.142 0.000 1.841 76 A CA 0.058 52.026 52.037 -0.116 0.000 1.479 76 A CB -1.262 17.687 19.000 -0.085 0.000 1.048 76 A HN 0.759 nan 8.150 nan 0.000 0.612 77 G N 0.613 109.320 108.800 -0.156 0.000 2.415 77 G HA2 0.604 4.564 3.960 0.000 0.000 0.327 77 G HA3 0.604 4.564 3.960 0.000 0.000 0.327 77 G C -0.702 174.109 174.900 -0.149 0.000 1.182 77 G CA -0.519 44.461 45.100 -0.200 0.000 0.924 77 G HN 0.490 nan 8.290 nan 0.000 0.470 78 I N 1.429 121.905 120.570 -0.156 0.000 2.548 78 I HA 0.429 4.599 4.170 0.000 0.000 0.287 78 I C 0.233 176.279 176.117 -0.118 0.000 1.103 78 I CA -0.926 60.308 61.300 -0.110 0.000 1.049 78 I CB 2.232 40.181 38.000 -0.084 0.000 1.232 78 I HN 0.591 nan 8.210 nan 0.000 0.429 79 A N 6.606 129.374 122.820 -0.087 0.000 2.331 79 A HA 0.633 4.953 4.320 0.000 0.000 0.283 79 A C 0.473 178.013 177.584 -0.075 0.000 1.142 79 A CA -0.329 51.653 52.037 -0.091 0.000 0.812 79 A CB 0.461 19.436 19.000 -0.043 0.000 1.074 79 A HN 0.866 nan 8.150 nan 0.000 0.497 80 L N 2.126 123.272 121.223 -0.130 0.000 2.653 80 L HA 0.082 4.422 4.340 0.000 0.000 0.231 80 L C 1.557 178.461 176.870 0.056 0.000 1.153 80 L CA 0.826 55.630 54.840 -0.059 0.000 0.933 80 L CB -0.261 41.725 42.059 -0.121 0.000 1.175 80 L HN 0.919 nan 8.230 nan 0.000 0.473 81 T N -5.979 108.592 114.554 0.028 0.000 3.092 81 T HA 0.028 4.378 4.350 0.000 0.000 0.258 81 T C 1.453 176.235 174.700 0.137 0.000 1.031 81 T CA 0.461 62.661 62.100 0.167 0.000 0.925 81 T CB 0.024 68.956 68.868 0.106 0.000 1.036 81 T HN 0.286 nan 8.240 nan 0.000 0.544 82 T N -2.139 112.470 114.554 0.092 0.000 3.034 82 T HA 0.120 4.470 4.350 0.000 0.000 0.248 82 T C 0.732 175.477 174.700 0.074 0.000 1.040 82 T CA 0.061 62.207 62.100 0.076 0.000 1.107 82 T CB -0.284 68.614 68.868 0.051 0.000 0.932 82 T HN 0.234 nan 8.240 nan 0.000 0.474 83 D N 3.385 123.830 120.400 0.074 0.000 2.367 83 D HA 0.079 4.720 4.640 0.000 0.000 0.255 83 D C 1.536 177.882 176.300 0.078 0.000 1.300 83 D CA 0.337 54.377 54.000 0.066 0.000 0.959 83 D CB 1.192 42.026 40.800 0.057 0.000 1.064 83 D HN 0.489 nan 8.370 nan 0.000 0.509 84 T N 0.014 114.611 114.554 0.072 0.000 2.881 84 T HA -0.126 4.225 4.350 0.000 0.000 0.270 84 T C 1.852 176.593 174.700 0.069 0.000 1.068 84 T CA 0.874 63.019 62.100 0.076 0.000 1.131 84 T CB 0.060 68.967 68.868 0.065 0.000 0.871 84 T HN 0.141 nan 8.240 nan 0.000 0.479 85 S N 1.497 117.232 115.700 0.058 0.000 2.371 85 S HA 0.212 4.682 4.470 0.000 0.000 0.224 85 S C 2.602 177.238 174.600 0.061 0.000 1.029 85 S CA 0.835 59.068 58.200 0.054 0.000 0.978 85 S CB -0.697 62.529 63.200 0.043 0.000 0.833 85 S HN 0.773 nan 8.310 nan 0.000 0.466 86 A N 1.421 124.279 122.820 0.062 0.000 1.898 86 A HA 0.056 4.376 4.320 0.000 0.000 0.216 86 A C 2.090 179.718 177.584 0.073 0.000 1.181 86 A CA 0.991 53.066 52.037 0.063 0.000 0.620 86 A CB -0.689 18.346 19.000 0.058 0.000 0.819 86 A HN 0.433 nan 8.150 nan 0.000 0.442 87 L N 0.398 121.672 121.223 0.084 0.000 2.017 87 L HA -0.196 4.144 4.340 0.000 0.000 0.208 87 L C 3.076 180.013 176.870 0.113 0.000 1.073 87 L CA 1.788 56.680 54.840 0.086 0.000 0.745 87 L CB -0.573 41.560 42.059 0.122 0.000 0.894 87 L HN 0.612 nan 8.230 nan 0.000 0.432 88 S N -0.121 115.643 115.700 0.107 0.000 2.387 88 S HA -0.086 4.384 4.470 0.000 0.000 0.226 88 S C 2.158 176.817 174.600 0.099 0.000 1.026 88 S CA 0.664 58.925 58.200 0.102 0.000 0.972 88 S CB -0.376 62.869 63.200 0.074 0.000 0.814 88 S HN 0.331 nan 8.310 nan 0.000 0.477 89 A N 2.431 125.307 122.820 0.093 0.000 1.858 89 A HA 0.073 4.393 4.320 0.000 0.000 0.216 89 A C 2.271 179.947 177.584 0.153 0.000 1.190 89 A CA 1.595 53.694 52.037 0.103 0.000 0.617 89 A CB -0.914 18.142 19.000 0.093 0.000 0.827 89 A HN 0.579 nan 8.150 nan 0.000 0.443 90 I N -0.395 120.272 120.570 0.162 0.000 2.252 90 I HA -0.167 4.003 4.170 0.000 0.000 0.245 90 I C 2.714 178.979 176.117 0.247 0.000 1.102 90 I CA 1.073 62.512 61.300 0.232 0.000 1.385 90 I CB -0.822 37.253 38.000 0.126 0.000 1.064 90 I HN 0.406 nan 8.210 nan 0.000 0.414 91 G N 1.003 109.919 108.800 0.192 0.000 2.442 91 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 91 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 91 G C 1.485 176.493 174.900 0.180 0.000 1.141 91 G CA 0.933 46.177 45.100 0.239 0.000 0.763 91 G HN 0.390 nan 8.290 nan 0.000 0.554 92 N N 0.313 119.090 118.700 0.128 0.000 2.395 92 N HA -0.050 4.690 4.740 0.000 0.000 0.175 92 N C 1.026 176.552 175.510 0.028 0.000 1.029 92 N CA 1.001 54.093 53.050 0.069 0.000 0.897 92 N CB 0.099 38.614 38.487 0.047 0.000 0.991 92 N HN 0.120 nan 8.380 nan 0.000 0.441 93 D N -1.014 119.408 120.400 0.037 0.000 2.277 93 D HA 0.027 4.667 4.640 0.000 0.000 0.209 93 D C 0.694 176.759 176.300 -0.392 0.000 0.970 93 D CA 0.871 54.771 54.000 -0.167 0.000 0.874 93 D CB 0.035 40.742 40.800 -0.156 0.000 0.982 93 D HN 0.358 nan 8.370 nan 0.000 0.504 94 Y N -0.315 120.027 120.300 0.071 0.000 2.585 94 Y HA 0.456 5.006 4.550 0.000 0.000 0.272 94 Y C 1.085 177.136 175.900 0.251 0.000 1.119 94 Y CA 0.172 58.324 58.100 0.087 0.000 1.255 94 Y CB 1.474 39.919 38.460 -0.025 0.000 1.284 94 Y HN -0.069 nan 8.280 nan 0.000 0.499 95 G N -0.636 108.408 108.800 0.407 0.000 2.351 95 G HA2 -0.089 3.871 3.960 0.000 0.000 0.472 95 G HA3 -0.089 3.871 3.960 0.000 0.000 0.472 95 G C -0.565 174.489 174.900 0.256 0.000 1.570 95 G CA -0.753 44.543 45.100 0.327 0.000 0.921 95 G HN -0.030 nan 8.290 nan 0.000 0.674 96 F N 1.255 121.202 119.950 -0.005 0.000 2.333 96 F HA -0.039 4.488 4.527 0.000 0.000 0.300 96 F C 2.656 178.327 175.800 -0.215 0.000 1.083 96 F CA 2.204 60.146 58.000 -0.096 0.000 1.395 96 F CB 0.338 39.277 39.000 -0.102 0.000 1.056 96 F HN 0.649 nan 8.300 nan 0.000 0.529 97 E N -0.705 119.297 120.200 -0.330 0.000 2.472 97 E HA -0.213 4.137 4.350 0.000 0.000 0.200 97 E C 1.113 177.282 176.600 -0.719 0.000 1.046 97 E CA 1.080 57.125 56.400 -0.593 0.000 0.871 97 E CB -1.051 28.256 29.700 -0.655 0.000 0.806 97 E HN 0.508 nan 8.360 nan 0.000 0.533 98 F N 0.892 120.728 119.950 -0.190 0.000 2.653 98 F HA 0.087 4.614 4.527 0.000 0.000 0.304 98 F C 2.104 177.776 175.800 -0.214 0.000 1.092 98 F CA -0.113 57.793 58.000 -0.155 0.000 1.279 98 F CB 0.421 39.372 39.000 -0.081 0.000 1.044 98 F HN -0.112 nan 8.300 nan 0.000 0.564 99 V N -2.070 117.669 119.914 -0.291 0.000 2.392 99 V HA -0.282 3.838 4.120 0.000 0.000 0.249 99 V C 1.823 177.811 176.094 -0.177 0.000 1.059 99 V CA 1.818 63.915 62.300 -0.338 0.000 1.051 99 V CB -1.008 30.394 31.823 -0.701 0.000 0.658 99 V HN 0.347 nan 8.190 nan 0.000 0.455 100 F N 1.779 121.657 119.950 -0.121 0.000 2.317 100 F HA 0.016 4.543 4.527 0.000 0.000 0.290 100 F C 2.957 178.733 175.800 -0.042 0.000 1.075 100 F CA 0.764 58.715 58.000 -0.081 0.000 1.380 100 F CB -0.431 38.509 39.000 -0.100 0.000 1.093 100 F HN 0.272 nan 8.300 nan 0.000 0.524 101 S N 0.826 116.620 115.700 0.156 0.000 2.383 101 S HA -0.284 4.186 4.470 0.000 0.000 0.229 101 S C 1.925 176.568 174.600 0.072 0.000 1.030 101 S CA 1.339 59.608 58.200 0.114 0.000 1.002 101 S CB -0.591 62.697 63.200 0.147 0.000 0.829 101 S HN 0.221 nan 8.310 nan 0.000 0.467 102 R N 1.562 122.096 120.500 0.057 0.000 2.092 102 R HA 0.047 4.387 4.340 0.000 0.000 0.231 102 R C 2.402 178.703 176.300 0.002 0.000 1.119 102 R CA 1.755 57.850 56.100 -0.009 0.000 0.970 102 R CB -0.724 29.544 30.300 -0.052 0.000 0.864 102 R HN 0.680 nan 8.270 nan 0.000 0.440 103 Q N -0.860 118.964 119.800 0.040 0.000 2.172 103 Q HA -0.028 4.312 4.340 0.000 0.000 0.200 103 Q C 1.973 177.983 176.000 0.016 0.000 0.964 103 Q CA 1.300 57.123 55.803 0.032 0.000 0.855 103 Q CB 0.180 28.955 28.738 0.061 0.000 0.918 103 Q HN 0.156 nan 8.270 nan 0.000 0.444 104 V N 1.480 121.409 119.914 0.025 0.000 2.343 104 V HA -0.264 3.856 4.120 0.000 0.000 0.247 104 V C 1.873 177.965 176.094 -0.003 0.000 1.051 104 V CA 1.933 64.237 62.300 0.007 0.000 1.036 104 V CB -0.458 31.375 31.823 0.016 0.000 0.654 104 V HN 0.358 nan 8.190 nan 0.000 0.451 105 E N 0.289 120.486 120.200 -0.004 0.000 2.110 105 E HA -0.186 4.164 4.350 0.000 0.000 0.193 105 E C 2.277 178.865 176.600 -0.021 0.000 0.988 105 E CA 1.341 57.731 56.400 -0.017 0.000 0.804 105 E CB -0.307 29.374 29.700 -0.032 0.000 0.745 105 E HN 0.614 nan 8.360 nan 0.000 0.458 106 A N 0.395 123.203 122.820 -0.019 0.000 1.970 106 A HA -0.037 4.284 4.320 0.000 0.000 0.216 106 A C 1.972 179.546 177.584 -0.016 0.000 1.170 106 A CA 0.881 52.907 52.037 -0.018 0.000 0.645 106 A CB -0.052 18.938 19.000 -0.016 0.000 0.816 106 A HN 0.127 nan 8.150 nan 0.000 0.447 107 L N -1.695 119.518 121.223 -0.016 0.000 2.609 107 L HA 0.256 4.596 4.340 0.000 0.000 0.230 107 L C 1.521 178.377 176.870 -0.022 0.000 1.064 107 L CA 0.058 54.886 54.840 -0.019 0.000 0.873 107 L CB -0.355 41.691 42.059 -0.022 0.000 1.139 107 L HN 0.342 nan 8.230 nan 0.000 0.490 108 G N 1.643 110.430 108.800 -0.021 0.000 2.544 108 G HA2 0.247 4.207 3.960 0.000 0.000 0.242 108 G HA3 0.247 4.207 3.960 0.000 0.000 0.242 108 G C -0.539 174.350 174.900 -0.019 0.000 1.247 108 G CA -0.130 44.957 45.100 -0.022 0.000 0.840 108 G HN 0.334 nan 8.290 nan 0.000 0.578 109 N N -0.289 118.400 118.700 -0.019 0.000 2.494 109 N HA 0.060 4.800 4.740 0.000 0.000 0.270 109 N C 0.899 176.400 175.510 -0.014 0.000 1.285 109 N CA -0.169 52.871 53.050 -0.015 0.000 0.812 109 N CB 1.348 39.827 38.487 -0.015 0.000 1.557 109 N HN 0.625 nan 8.380 nan 0.000 0.487 110 E N 1.167 121.361 120.200 -0.011 0.000 2.169 110 E HA -0.274 4.077 4.350 0.000 0.000 0.202 110 E C 0.647 177.241 176.600 -0.009 0.000 1.016 110 E CA 1.630 58.025 56.400 -0.008 0.000 0.817 110 E CB -0.305 29.391 29.700 -0.006 0.000 0.736 110 E HN 0.625 nan 8.360 nan 0.000 0.462 111 K N 0.750 121.144 120.400 -0.010 0.000 2.418 111 K HA 0.039 4.359 4.320 0.000 0.000 0.195 111 K C -0.028 176.564 176.600 -0.015 0.000 1.035 111 K CA 0.487 56.768 56.287 -0.009 0.000 1.003 111 K CB 0.198 32.693 32.500 -0.008 0.000 0.793 111 K HN 0.200 nan 8.250 nan 0.000 0.494 112 D N 0.298 120.685 120.400 -0.020 0.000 2.383 112 D HA 0.183 4.823 4.640 0.000 0.000 0.248 112 D C -0.238 176.043 176.300 -0.033 0.000 1.170 112 D CA -0.268 53.713 54.000 -0.031 0.000 0.977 112 D CB 1.458 42.236 40.800 -0.037 0.000 1.120 112 D HN -0.298 nan 8.370 nan 0.000 0.481 113 V N 1.223 121.108 119.914 -0.049 0.000 2.769 113 V HA 0.349 4.469 4.120 0.000 0.000 0.312 113 V C -0.502 175.552 176.094 -0.067 0.000 1.061 113 V CA -0.893 61.377 62.300 -0.049 0.000 0.931 113 V CB 2.467 34.257 31.823 -0.055 0.000 1.010 113 V HN 0.315 nan 8.190 nan 0.000 0.433 114 L N 5.522 126.712 121.223 -0.056 0.000 2.349 114 L HA 0.627 4.967 4.340 0.000 0.000 0.278 114 L C -1.021 175.809 176.870 -0.067 0.000 0.996 114 L CA -0.220 54.578 54.840 -0.070 0.000 0.825 114 L CB 1.452 43.480 42.059 -0.051 0.000 1.243 114 L HN 0.609 nan 8.230 nan 0.000 0.412 115 I N 4.703 125.217 120.570 -0.094 0.000 2.330 115 I HA 0.358 4.529 4.170 0.000 0.000 0.289 115 I C 0.736 176.795 176.117 -0.095 0.000 1.001 115 I CA -0.427 60.828 61.300 -0.075 0.000 1.193 115 I CB 1.777 39.742 38.000 -0.059 0.000 1.345 115 I HN 0.686 nan 8.210 nan 0.000 0.461 116 G N 7.386 116.141 108.800 -0.075 0.000 2.356 116 G HA2 0.728 4.688 3.960 0.000 0.000 0.322 116 G HA3 0.728 4.688 3.960 0.000 0.000 0.322 116 G C -0.646 174.205 174.900 -0.080 0.000 1.125 116 G CA -0.423 44.629 45.100 -0.080 0.000 0.885 116 G HN 0.526 nan 8.290 nan 0.000 0.467 117 I N 1.610 122.132 120.570 -0.080 0.000 2.410 117 I HA 0.448 4.618 4.170 0.000 0.000 0.286 117 I C -0.181 175.947 176.117 0.019 0.000 1.009 117 I CA -0.544 60.705 61.300 -0.086 0.000 1.111 117 I CB 2.053 39.995 38.000 -0.096 0.000 1.262 117 I HN 0.444 nan 8.210 nan 0.000 0.443 118 S N 2.827 118.566 115.700 0.065 0.000 2.603 118 S HA 0.242 4.713 4.470 0.000 0.000 0.274 118 S C 0.764 175.462 174.600 0.163 0.000 1.168 118 S CA -0.353 57.915 58.200 0.113 0.000 0.963 118 S CB 1.370 64.619 63.200 0.082 0.000 1.078 118 S HN 0.790 nan 8.310 nan 0.000 0.477 119 T N 1.244 115.887 114.554 0.149 0.000 2.962 119 T HA -0.061 4.289 4.350 0.000 0.000 0.270 119 T C 1.628 176.364 174.700 0.061 0.000 1.088 119 T CA 1.543 63.702 62.100 0.098 0.000 1.127 119 T CB -0.374 68.513 68.868 0.031 0.000 0.883 119 T HN 0.724 nan 8.240 nan 0.000 0.493 120 S N 0.066 115.803 115.700 0.061 0.000 2.502 120 S HA 0.465 4.935 4.470 0.000 0.000 0.215 120 S C 1.942 176.568 174.600 0.043 0.000 1.009 120 S CA 0.434 58.659 58.200 0.042 0.000 0.908 120 S CB -0.376 62.846 63.200 0.037 0.000 0.801 120 S HN 1.155 nan 8.310 nan 0.000 0.505 121 G N 1.786 110.619 108.800 0.054 0.000 2.153 121 G HA2 -0.274 3.686 3.960 0.000 0.000 0.252 121 G HA3 -0.274 3.686 3.960 0.000 0.000 0.252 121 G C 0.402 175.322 174.900 0.033 0.000 0.994 121 G CA 0.662 45.788 45.100 0.043 0.000 0.698 121 G HN 0.591 nan 8.290 nan 0.000 0.521 122 K N -0.225 120.197 120.400 0.036 0.000 2.483 122 K HA 0.227 4.547 4.320 0.000 0.000 0.206 122 K C 0.585 177.203 176.600 0.031 0.000 1.086 122 K CA 0.014 56.317 56.287 0.027 0.000 1.052 122 K CB 0.925 33.439 32.500 0.022 0.000 0.904 122 K HN 0.204 nan 8.250 nan 0.000 0.557 123 S N 3.541 119.270 115.700 0.048 0.000 2.506 123 S HA 0.038 4.508 4.470 0.000 0.000 0.291 123 S C -1.817 172.799 174.600 0.028 0.000 1.230 123 S CA -0.844 57.392 58.200 0.060 0.000 1.107 123 S CB 0.528 63.788 63.200 0.101 0.000 0.942 123 S HN 0.058 nan 8.310 nan 0.000 0.502 124 P HA -0.230 nan 4.420 nan 0.000 0.216 124 P C 1.373 178.602 177.300 -0.118 0.000 1.167 124 P CA 1.420 64.483 63.100 -0.063 0.000 0.914 124 P CB -0.049 31.607 31.700 -0.073 0.000 0.793 125 N N -0.726 117.864 118.700 -0.185 0.000 2.205 125 N HA -0.123 4.617 4.740 0.000 0.000 0.186 125 N C 1.384 176.909 175.510 0.025 0.000 1.015 125 N CA 1.499 54.376 53.050 -0.290 0.000 0.862 125 N CB -1.676 36.333 38.487 -0.797 0.000 0.986 125 N HN 0.076 nan 8.380 nan 0.000 0.429 126 V N 0.907 120.897 119.914 0.127 0.000 2.379 126 V HA -0.052 4.068 4.120 0.000 0.000 0.245 126 V C 2.451 178.585 176.094 0.066 0.000 1.044 126 V CA 1.008 63.407 62.300 0.164 0.000 1.036 126 V CB -0.613 31.284 31.823 0.122 0.000 0.664 126 V HN 0.254 nan 8.190 nan 0.000 0.453 127 L N -0.434 120.804 121.223 0.026 0.000 2.046 127 L HA -0.139 4.201 4.340 0.000 0.000 0.208 127 L C 2.744 179.616 176.870 0.004 0.000 1.077 127 L CA 1.377 56.222 54.840 0.008 0.000 0.747 127 L CB -0.731 41.325 42.059 -0.006 0.000 0.896 127 L HN 0.308 nan 8.230 nan 0.000 0.432 128 E N 0.449 120.637 120.200 -0.019 0.000 2.110 128 E HA -0.196 4.154 4.350 0.000 0.000 0.193 128 E C 2.306 178.930 176.600 0.039 0.000 0.988 128 E CA 1.414 57.809 56.400 -0.008 0.000 0.804 128 E CB -0.192 29.456 29.700 -0.086 0.000 0.745 128 E HN 0.476 nan 8.360 nan 0.000 0.458 129 A N 1.146 124.002 122.820 0.059 0.000 1.902 129 A HA -0.125 4.195 4.320 0.000 0.000 0.217 129 A C 2.399 180.004 177.584 0.035 0.000 1.181 129 A CA 1.032 53.113 52.037 0.073 0.000 0.623 129 A CB -0.708 18.360 19.000 0.113 0.000 0.818 129 A HN 0.177 nan 8.150 nan 0.000 0.443 130 L N -0.602 120.636 121.223 0.025 0.000 2.083 130 L HA -0.201 4.139 4.340 0.000 0.000 0.209 130 L C 2.643 179.520 176.870 0.012 0.000 1.083 130 L CA 1.915 56.761 54.840 0.010 0.000 0.752 130 L CB -0.371 41.692 42.059 0.007 0.000 0.899 130 L HN 0.489 nan 8.230 nan 0.000 0.433 131 K N 0.614 121.025 120.400 0.018 0.000 2.025 131 K HA -0.254 4.066 4.320 0.000 0.000 0.207 131 K C 2.262 178.875 176.600 0.022 0.000 1.049 131 K CA 1.539 57.838 56.287 0.019 0.000 0.933 131 K CB 0.063 32.578 32.500 0.025 0.000 0.714 131 K HN -0.075 nan 8.250 nan 0.000 0.438 132 K N 0.858 121.276 120.400 0.030 0.000 2.097 132 K HA -0.039 4.281 4.320 0.000 0.000 0.206 132 K C 1.737 178.345 176.600 0.013 0.000 1.049 132 K CA 1.538 57.841 56.287 0.027 0.000 0.933 132 K CB -0.468 32.055 32.500 0.038 0.000 0.717 132 K HN 0.257 nan 8.250 nan 0.000 0.442 133 A N 0.753 123.579 122.820 0.010 0.000 1.908 133 A HA -0.189 4.131 4.320 0.000 0.000 0.218 133 A C 2.102 179.686 177.584 -0.000 0.000 1.181 133 A CA 2.124 54.161 52.037 0.000 0.000 0.627 133 A CB -0.629 18.368 19.000 -0.006 0.000 0.818 133 A HN 0.340 nan 8.150 nan 0.000 0.445 134 K N 0.311 120.712 120.400 0.002 0.000 2.097 134 K HA -0.139 4.181 4.320 0.000 0.000 0.206 134 K C 1.800 178.401 176.600 0.001 0.000 1.049 134 K CA 1.944 58.232 56.287 0.001 0.000 0.933 134 K CB -0.361 32.141 32.500 0.002 0.000 0.717 134 K HN 0.632 nan 8.250 nan 0.000 0.442 135 E N -0.226 119.976 120.200 0.003 0.000 2.160 135 E HA -0.152 4.199 4.350 0.000 0.000 0.195 135 E C 1.258 177.858 176.600 -0.001 0.000 0.991 135 E CA 1.163 57.564 56.400 0.002 0.000 0.810 135 E CB -0.075 29.627 29.700 0.004 0.000 0.742 135 E HN 0.299 nan 8.360 nan 0.000 0.466 136 L N 1.083 122.305 121.223 -0.002 0.000 2.627 136 L HA 0.050 4.390 4.340 0.000 0.000 0.232 136 L C -0.050 176.817 176.870 -0.005 0.000 1.150 136 L CA -0.391 54.446 54.840 -0.005 0.000 0.917 136 L CB -0.652 41.402 42.059 -0.007 0.000 1.104 136 L HN 0.101 nan 8.230 nan 0.000 0.445 140 C N 4.918 124.232 119.300 0.022 0.000 2.281 140 C HA 0.707 5.167 4.460 0.000 0.000 0.323 140 C C 0.015 175.026 174.990 0.035 0.000 1.270 140 C CA -0.537 58.490 59.018 0.014 0.000 1.559 140 C CB 0.340 28.084 27.740 0.006 0.000 2.239 140 C HN 0.471 nan 8.230 nan 0.000 0.488 141 L N 2.896 124.132 121.223 0.021 0.000 2.323 141 L HA 0.956 5.296 4.340 0.000 0.000 0.265 141 L C 0.394 177.267 176.870 0.005 0.000 1.012 141 L CA -0.265 54.596 54.840 0.035 0.000 0.820 141 L CB 1.931 44.005 42.059 0.024 0.000 1.334 141 L HN 0.789 nan 8.230 nan 0.000 0.427 142 G N 1.243 110.047 108.800 0.006 0.000 2.733 142 G HA2 0.663 4.623 3.960 0.000 0.000 0.297 142 G HA3 0.663 4.623 3.960 0.000 0.000 0.297 142 G C -1.695 173.170 174.900 -0.059 0.000 1.422 142 G CA -0.511 44.572 45.100 -0.027 0.000 0.942 142 G HN 0.352 nan 8.290 nan 0.000 0.510 143 L N 2.247 123.382 121.223 -0.146 0.000 2.319 143 L HA 0.651 4.991 4.340 0.000 0.000 0.281 143 L C 0.357 177.112 176.870 -0.192 0.000 1.005 143 L CA -0.650 54.010 54.840 -0.300 0.000 0.828 143 L CB 1.580 43.209 42.059 -0.717 0.000 1.227 143 L HN 0.785 nan 8.230 nan 0.000 0.415 144 S N 1.658 117.425 115.700 0.111 0.000 2.998 144 S HA 0.993 5.463 4.470 0.000 0.000 0.321 144 S C -0.356 174.381 174.600 0.228 0.000 1.171 144 S CA -0.227 58.100 58.200 0.213 0.000 0.882 144 S CB 2.418 65.672 63.200 0.090 0.000 1.301 144 S HN 0.677 nan 8.310 nan 0.000 0.629 145 G N -0.921 107.942 108.800 0.105 0.000 2.634 145 G HA2 0.561 4.521 3.960 0.000 0.000 0.309 145 G HA3 0.561 4.521 3.960 0.000 0.000 0.309 145 G C -1.490 173.422 174.900 0.021 0.000 1.299 145 G CA -0.692 44.429 45.100 0.036 0.000 0.798 145 G HN 0.892 nan 8.290 nan 0.000 0.490 146 K N -0.686 119.715 120.400 0.001 0.000 3.148 146 K HA -0.200 4.120 4.320 0.000 0.000 0.267 146 K C 1.267 177.871 176.600 0.007 0.000 0.996 146 K CA 1.230 57.519 56.287 0.002 0.000 0.737 146 K CB -1.475 31.029 32.500 0.006 0.000 1.308 146 K HN 2.319 nan 8.250 nan 0.000 0.470 147 G N -1.828 106.976 108.800 0.007 0.000 2.284 147 G HA2 -0.302 3.659 3.960 0.000 0.000 0.247 147 G HA3 -0.302 3.659 3.960 0.000 0.000 0.247 147 G C 0.881 175.788 174.900 0.013 0.000 1.012 147 G CA 0.871 45.976 45.100 0.008 0.000 0.618 147 G HN 1.470 nan 8.290 nan 0.000 0.521 148 G N -0.961 107.851 108.800 0.020 0.000 2.278 148 G HA2 0.423 4.383 3.960 0.000 0.000 0.210 148 G HA3 0.423 4.383 3.960 0.000 0.000 0.210 148 G C 1.710 176.622 174.900 0.021 0.000 1.000 148 G CA 0.789 45.904 45.100 0.023 0.000 0.635 148 G HN 2.757 nan 8.290 nan 0.000 0.495 153 K N 1.272 121.666 120.400 -0.010 0.000 2.284 153 K HA 0.295 4.615 4.320 0.000 0.000 0.198 153 K C 1.507 178.099 176.600 -0.014 0.000 1.048 153 K CA 0.316 56.595 56.287 -0.014 0.000 0.987 153 K CB 0.441 32.936 32.500 -0.008 0.000 0.800 153 K HN 0.007 nan 8.250 nan 0.000 0.486 154 L N 0.778 121.996 121.223 -0.008 0.000 2.341 154 L HA 0.062 4.402 4.340 0.000 0.000 0.214 154 L C 0.707 177.572 176.870 -0.008 0.000 1.115 154 L CA -0.190 54.647 54.840 -0.006 0.000 0.820 154 L CB 0.197 42.256 42.059 -0.000 0.000 0.944 154 L HN 0.148 nan 8.230 nan 0.000 0.452 155 C N -0.093 119.200 119.300 -0.011 0.000 2.364 155 C HA 0.167 4.628 4.460 0.000 0.000 0.356 155 C C 1.599 176.569 174.990 -0.034 0.000 1.201 155 C CA -0.973 58.040 59.018 -0.008 0.000 2.227 155 C CB 1.518 29.261 27.740 0.005 0.000 2.387 155 C HN 0.362 nan 8.230 nan 0.000 0.546 156 D N -0.487 119.898 120.400 -0.027 0.000 2.162 156 D HA -0.011 4.630 4.640 0.000 0.000 0.203 156 D C -0.031 176.084 176.300 -0.308 0.000 0.967 156 D CA 1.587 55.520 54.000 -0.112 0.000 0.840 156 D CB 0.129 40.928 40.800 -0.002 0.000 0.972 156 D HN 0.671 nan 8.370 nan 0.000 0.482 157 H N -0.684 118.381 119.070 -0.008 0.000 2.924 157 H HA 0.329 4.885 4.556 0.000 0.000 0.333 157 H C -1.038 174.284 175.328 -0.010 0.000 0.979 157 H CA -0.685 55.358 56.048 -0.008 0.000 1.326 157 H CB 1.061 30.819 29.762 -0.007 0.000 1.600 157 H HN -0.201 nan 8.280 nan 0.000 0.520 158 N N 3.585 122.332 118.700 0.079 0.000 2.524 158 N HA 0.196 4.937 4.740 0.000 0.000 0.261 158 N C -1.220 174.317 175.510 0.046 0.000 0.998 158 N CA -0.571 52.506 53.050 0.046 0.000 0.915 158 N CB 0.786 39.286 38.487 0.021 0.000 1.187 158 N HN 0.521 nan 8.380 nan 0.000 0.507 159 L N 3.180 124.427 121.223 0.038 0.000 2.485 159 L HA 0.252 4.592 4.340 0.000 0.000 0.279 159 L C -0.251 176.651 176.870 0.054 0.000 1.124 159 L CA -0.559 54.303 54.840 0.037 0.000 0.888 159 L CB 0.205 42.274 42.059 0.017 0.000 1.217 159 L HN 0.197 nan 8.230 nan 0.000 0.464 160 V N 4.890 124.833 119.914 0.048 0.000 2.348 160 V HA 0.149 4.269 4.120 0.000 0.000 0.270 160 V C 0.532 176.649 176.094 0.039 0.000 1.037 160 V CA -0.624 61.707 62.300 0.051 0.000 0.872 160 V CB 1.560 33.401 31.823 0.031 0.000 1.002 160 V HN 0.402 nan 8.190 nan 0.000 0.464 161 V N 8.811 128.754 119.914 0.049 0.000 2.485 161 V HA 0.132 4.252 4.120 0.000 0.000 0.287 161 V C -1.290 174.790 176.094 -0.024 0.000 1.022 161 V CA -0.981 61.316 62.300 -0.005 0.000 1.067 161 V CB 1.127 32.909 31.823 -0.068 0.000 0.967 161 V HN 0.784 nan 8.190 nan 0.000 0.479 162 P HA 0.094 nan 4.420 nan 0.000 0.235 162 P C -0.205 177.070 177.300 -0.041 0.000 1.720 162 P CA 0.565 63.648 63.100 -0.029 0.000 1.003 162 P CB 0.364 32.048 31.700 -0.027 0.000 1.968 163 S N 0.560 116.234 115.700 -0.044 0.000 2.565 163 S HA 0.327 4.797 4.470 0.000 0.000 0.269 163 S C -0.341 174.235 174.600 -0.041 0.000 1.153 163 S CA -0.602 57.568 58.200 -0.049 0.000 0.835 163 S CB 1.274 64.430 63.200 -0.074 0.000 1.122 163 S HN -0.011 nan 8.310 nan 0.000 0.462 164 D N 1.086 121.466 120.400 -0.033 0.000 2.433 164 D HA 0.173 4.813 4.640 0.000 0.000 0.211 164 D C -0.637 175.646 176.300 -0.027 0.000 1.114 164 D CA 0.023 54.008 54.000 -0.024 0.000 0.837 164 D CB 0.378 41.170 40.800 -0.014 0.000 0.984 164 D HN 0.524 nan 8.370 nan 0.000 0.505 165 D N 1.495 121.872 120.400 -0.038 0.000 2.313 165 D HA 0.010 4.650 4.640 0.000 0.000 0.239 165 D C 1.527 177.796 176.300 -0.052 0.000 1.142 165 D CA 0.031 54.010 54.000 -0.036 0.000 0.847 165 D CB 1.527 42.306 40.800 -0.035 0.000 1.082 165 D HN -0.027 nan 8.370 nan 0.000 0.480 166 T N 1.811 116.342 114.554 -0.038 0.000 2.699 166 T HA -0.218 4.133 4.350 0.000 0.000 0.268 166 T C 1.843 176.508 174.700 -0.058 0.000 1.036 166 T CA 1.284 63.358 62.100 -0.043 0.000 1.147 166 T CB -0.161 68.698 68.868 -0.015 0.000 0.862 166 T HN 0.363 nan 8.240 nan 0.000 0.446 167 A N 2.242 125.037 122.820 -0.041 0.000 1.873 167 A HA -0.046 4.274 4.320 0.000 0.000 0.215 167 A C 2.622 180.169 177.584 -0.061 0.000 1.186 167 A CA 1.145 53.160 52.037 -0.037 0.000 0.616 167 A CB -0.477 18.514 19.000 -0.015 0.000 0.823 167 A HN 0.342 nan 8.150 nan 0.000 0.442 168 R N -0.186 120.271 120.500 -0.071 0.000 2.081 168 R HA -0.063 4.277 4.340 0.000 0.000 0.235 168 R C 2.007 178.206 176.300 -0.168 0.000 1.131 168 R CA 1.457 57.494 56.100 -0.106 0.000 0.960 168 R CB -0.968 29.271 30.300 -0.102 0.000 0.856 168 R HN 0.662 nan 8.270 nan 0.000 0.436 169 I N 1.291 121.746 120.570 -0.192 0.000 2.179 169 I HA -0.302 3.868 4.170 0.000 0.000 0.242 169 I C 2.477 178.296 176.117 -0.497 0.000 1.088 169 I CA 1.427 62.525 61.300 -0.336 0.000 1.357 169 I CB -0.355 37.460 38.000 -0.308 0.000 1.051 169 I HN 0.200 nan 8.210 nan 0.000 0.409 170 Q N 0.508 120.128 119.800 -0.300 0.000 2.119 170 Q HA -0.121 4.219 4.340 0.000 0.000 0.201 170 Q C 0.828 176.762 176.000 -0.110 0.000 0.972 170 Q CA 0.822 56.514 55.803 -0.184 0.000 0.847 170 Q CB -0.147 28.558 28.738 -0.055 0.000 0.903 170 Q HN 0.561 nan 8.270 nan 0.000 0.433 174 I N 1.902 122.442 120.570 -0.050 0.000 2.315 174 I HA -0.126 4.044 4.170 0.000 0.000 0.248 174 I C 2.001 177.895 176.117 -0.373 0.000 1.117 174 I CA 1.067 62.227 61.300 -0.233 0.000 1.404 174 I CB -0.198 37.700 38.000 -0.170 0.000 1.071 174 I HN 0.277 nan 8.210 nan 0.000 0.419 175 L N 0.533 121.656 121.223 -0.167 0.000 2.046 175 L HA -0.120 4.220 4.340 0.000 0.000 0.208 175 L C 2.348 179.162 176.870 -0.093 0.000 1.077 175 L CA 1.907 56.701 54.840 -0.077 0.000 0.747 175 L CB -0.682 41.364 42.059 -0.021 0.000 0.896 175 L HN 0.285 nan 8.230 nan 0.000 0.432 176 I N -0.734 119.770 120.570 -0.109 0.000 2.179 176 I HA -0.335 3.835 4.170 0.000 0.000 0.242 176 I C 2.441 178.411 176.117 -0.245 0.000 1.088 176 I CA 1.643 62.870 61.300 -0.123 0.000 1.357 176 I CB -0.289 37.664 38.000 -0.079 0.000 1.051 176 I HN 0.249 nan 8.210 nan 0.000 0.409 177 I N 0.054 120.388 120.570 -0.393 0.000 2.208 177 I HA -0.356 3.814 4.170 0.000 0.000 0.245 177 I C 2.459 178.227 176.117 -0.582 0.000 1.097 177 I CA 1.731 62.580 61.300 -0.752 0.000 1.363 177 I CB -0.615 36.859 38.000 -0.877 0.000 1.051 177 I HN 0.297 nan 8.210 nan 0.000 0.413 178 H N -0.369 118.497 119.070 -0.341 0.000 2.387 178 H HA -0.139 4.417 4.556 0.000 0.000 0.299 178 H C 2.352 177.519 175.328 -0.269 0.000 1.090 178 H CA 1.516 57.409 56.048 -0.259 0.000 1.332 178 H CB -0.016 29.778 29.762 0.054 0.000 1.386 178 H HN 0.282 nan 8.280 nan 0.000 0.516 179 T N 1.076 115.604 114.554 -0.043 0.000 2.746 179 T HA -0.143 4.207 4.350 0.000 0.000 0.267 179 T C 2.161 176.801 174.700 -0.101 0.000 1.039 179 T CA 0.982 63.057 62.100 -0.042 0.000 1.142 179 T CB -0.268 68.581 68.868 -0.031 0.000 0.866 179 T HN 0.206 nan 8.240 nan 0.000 0.444 180 L N 0.388 121.514 121.223 -0.162 0.000 2.046 180 L HA -0.120 4.220 4.340 0.000 0.000 0.208 180 L C 2.893 179.694 176.870 -0.116 0.000 1.077 180 L CA 0.975 55.752 54.840 -0.106 0.000 0.747 180 L CB -0.736 41.275 42.059 -0.081 0.000 0.896 180 L HN 0.371 nan 8.230 nan 0.000 0.432 181 C N -0.789 118.326 119.300 -0.308 0.000 2.422 181 C HA -0.167 4.293 4.460 0.000 0.000 0.279 181 C C 2.857 177.627 174.990 -0.368 0.000 1.305 181 C CA 0.714 59.461 59.018 -0.452 0.000 1.757 181 C CB -0.604 26.475 27.740 -1.102 0.000 1.962 181 C HN 0.527 nan 8.230 nan 0.000 0.499 182 Q N 1.122 120.762 119.800 -0.267 0.000 2.079 182 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 182 Q C 1.894 177.924 176.000 0.049 0.000 0.974 182 Q CA 1.731 57.561 55.803 0.044 0.000 0.840 182 Q CB -0.412 28.392 28.738 0.110 0.000 0.898 182 Q HN 0.660 nan 8.270 nan 0.000 0.430 183 I N -0.167 120.411 120.570 0.013 0.000 2.179 183 I HA -0.278 3.892 4.170 0.000 0.000 0.242 183 I C 2.101 178.260 176.117 0.069 0.000 1.088 183 I CA 1.142 62.462 61.300 0.033 0.000 1.357 183 I CB -0.338 37.671 38.000 0.014 0.000 1.051 183 I HN 0.233 nan 8.210 nan 0.000 0.409 184 I N 0.594 121.213 120.570 0.082 0.000 2.226 184 I HA -0.313 3.858 4.170 0.000 0.000 0.245 184 I C 2.063 178.329 176.117 0.248 0.000 1.100 184 I CA 1.428 62.835 61.300 0.179 0.000 1.374 184 I CB -0.467 37.608 38.000 0.125 0.000 1.057 184 I HN 0.217 nan 8.210 nan 0.000 0.413 185 D N 0.821 121.320 120.400 0.165 0.000 2.117 185 D HA -0.174 4.466 4.640 0.000 0.000 0.197 185 D C 2.112 178.513 176.300 0.169 0.000 0.987 185 D CA 1.189 55.301 54.000 0.187 0.000 0.829 185 D CB -0.074 40.853 40.800 0.212 0.000 0.961 185 D HN 0.376 nan 8.370 nan 0.000 0.460 186 E N -0.288 119.986 120.200 0.124 0.000 2.274 186 E HA -0.068 4.282 4.350 0.000 0.000 0.194 186 E C 1.800 178.434 176.600 0.056 0.000 0.996 186 E CA 0.374 56.822 56.400 0.081 0.000 0.840 186 E CB 0.086 29.820 29.700 0.056 0.000 0.772 186 E HN 0.052 nan 8.360 nan 0.000 0.491 187 S N -0.310 115.433 115.700 0.071 0.000 2.377 187 S HA -0.014 4.456 4.470 0.000 0.000 0.223 187 S C 0.595 175.097 174.600 -0.164 0.000 1.030 187 S CA 0.572 58.740 58.200 -0.052 0.000 0.970 187 S CB 0.093 63.260 63.200 -0.056 0.000 0.830 187 S HN 0.016 nan 8.310 nan 0.000 0.473 188 F N 0.000 119.957 119.950 0.011 0.000 2.286 188 F HA 0.000 4.527 4.527 0.000 0.000 0.279 188 F CA 0.000 58.006 58.000 0.011 0.000 1.383 188 F CB 0.000 39.007 39.000 0.011 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574