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 2he3_1_A DATA FIRST_RESID 3 DATA SEQUENCE MIAKSFYDLS AINLDGEKVD FNTFRGRAVL IENVASLCGT TTRDFTQLNE DATA SEQUENCE LQCRFPRRLV VLGFPCNQFG HQENCQNEEI LNSLKYVRPG GGYQPTFTLV DATA SEQUENCE QKCEVNGQNE HPVFAYLKDK LPYPYDDPFS LMTDPKLIIW SPVRRSDVAW DATA SEQUENCE NFEKFLIGPE GEPFRRYSRT FPTINIEPDI KRLLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.310 176.300 0.016 0.000 1.140 3 M CA 0.000 55.305 55.300 0.008 0.000 0.988 3 M CB 0.000 32.607 32.600 0.011 0.000 1.302 4 I N 3.148 123.738 120.570 0.033 0.000 2.588 4 I HA 0.571 4.742 4.170 0.002 0.000 0.283 4 I C 1.232 177.402 176.117 0.090 0.000 1.119 4 I CA -0.553 60.791 61.300 0.073 0.000 1.419 4 I CB 0.458 38.499 38.000 0.067 0.000 1.394 4 I HN 0.732 nan 8.210 nan 0.000 0.562 5 A N 7.334 130.221 122.820 0.112 0.000 2.531 5 A HA 0.083 4.404 4.320 0.002 0.000 0.236 5 A C 1.321 178.972 177.584 0.113 0.000 1.062 5 A CA -0.088 51.965 52.037 0.027 0.000 0.760 5 A CB 0.243 19.140 19.000 -0.172 0.000 0.995 5 A HN 0.712 nan 8.150 nan 0.000 0.501 6 K N 0.839 121.269 120.400 0.050 0.000 2.103 6 K HA 0.008 4.329 4.320 0.002 0.000 0.204 6 K C 0.915 177.576 176.600 0.102 0.000 1.052 6 K CA 1.304 57.639 56.287 0.081 0.000 0.945 6 K CB -0.285 32.242 32.500 0.045 0.000 0.722 6 K HN 0.604 nan 8.250 nan 0.000 0.443 7 S N -0.544 115.163 115.700 0.011 0.000 2.513 7 S HA 0.256 4.727 4.470 0.002 0.000 0.299 7 S C 0.554 174.989 174.600 -0.276 0.000 1.087 7 S CA -0.789 57.399 58.200 -0.021 0.000 1.012 7 S CB 0.704 63.935 63.200 0.052 0.000 1.044 7 S HN 0.140 nan 8.310 nan 0.000 0.485 8 F N 4.351 123.970 119.950 -0.551 0.000 2.147 8 F HA -0.145 4.383 4.527 0.001 0.000 0.301 8 F C 1.002 176.579 175.800 -0.373 0.000 1.084 8 F CA 1.939 59.505 58.000 -0.723 0.000 1.268 8 F CB -0.367 38.326 39.000 -0.511 0.000 1.009 8 F HN 0.793 nan 8.300 nan 0.000 0.486 9 Y N 0.185 120.435 120.300 -0.084 0.000 2.571 9 Y HA -0.069 4.482 4.550 0.001 0.000 0.294 9 Y C 1.959 177.738 175.900 -0.201 0.000 1.141 9 Y CA 0.705 58.732 58.100 -0.123 0.000 1.308 9 Y CB -1.008 37.459 38.460 0.013 0.000 1.002 9 Y HN 0.105 nan 8.280 nan 0.000 0.551 10 D N -0.127 120.191 120.400 -0.137 0.000 2.355 10 D HA 0.039 4.680 4.640 0.002 0.000 0.218 10 D C 0.582 176.697 176.300 -0.308 0.000 1.004 10 D CA 0.446 54.344 54.000 -0.171 0.000 0.880 10 D CB 0.080 40.795 40.800 -0.143 0.000 0.911 10 D HN 0.249 nan 8.370 nan 0.000 0.528 11 L N 0.272 121.165 121.223 -0.550 0.000 2.468 11 L HA 0.287 4.628 4.340 0.002 0.000 0.254 11 L C 0.875 177.234 176.870 -0.852 0.000 1.171 11 L CA -0.214 54.126 54.840 -0.834 0.000 0.809 11 L CB 0.940 42.186 42.059 -1.355 0.000 1.155 11 L HN -0.073 nan 8.230 nan 0.000 0.473 12 S N -0.313 114.968 115.700 -0.698 0.000 2.636 12 S HA 0.921 5.392 4.470 0.002 0.000 0.268 12 S C -1.141 173.450 174.600 -0.016 0.000 1.159 12 S CA -0.367 57.660 58.200 -0.290 0.000 0.815 12 S CB 1.891 65.025 63.200 -0.111 0.000 1.130 12 S HN 0.941 nan 8.310 nan 0.000 0.471 13 A N 0.313 123.242 122.820 0.182 0.000 2.609 13 A HA 0.765 5.086 4.320 0.002 0.000 0.291 13 A C -1.753 175.921 177.584 0.150 0.000 1.096 13 A CA -0.795 51.404 52.037 0.270 0.000 0.684 13 A CB 1.040 20.218 19.000 0.297 0.000 1.282 13 A HN 0.810 nan 8.150 nan 0.000 0.412 14 I N 2.642 123.284 120.570 0.120 0.000 2.362 14 I HA 0.271 4.442 4.170 0.002 0.000 0.289 14 I C 0.067 176.197 176.117 0.022 0.000 0.994 14 I CA -0.567 60.770 61.300 0.062 0.000 1.158 14 I CB 0.810 38.843 38.000 0.056 0.000 1.315 14 I HN 0.889 nan 8.210 nan 0.000 0.451 15 N N 6.413 125.121 118.700 0.013 0.000 2.347 15 N HA 0.178 4.919 4.740 0.002 0.000 0.253 15 N C 0.667 176.175 175.510 -0.004 0.000 1.274 15 N CA -0.397 52.648 53.050 -0.008 0.000 0.941 15 N CB 0.743 39.230 38.487 -0.000 0.000 1.200 15 N HN 0.539 nan 8.380 nan 0.000 0.514 16 L N -1.188 120.029 121.223 -0.011 0.000 2.265 16 L HA -0.068 4.273 4.340 0.002 0.000 0.215 16 L C 0.673 177.543 176.870 0.000 0.000 1.117 16 L CA 1.115 55.954 54.840 -0.003 0.000 0.782 16 L CB -0.397 41.658 42.059 -0.006 0.000 0.914 16 L HN 0.553 nan 8.230 nan 0.000 0.441 17 D N 0.097 120.495 120.400 -0.002 0.000 2.349 17 D HA 0.055 4.696 4.640 0.002 0.000 0.224 17 D C 1.595 177.898 176.300 0.005 0.000 1.029 17 D CA 0.954 54.954 54.000 0.000 0.000 0.879 17 D CB 0.437 41.236 40.800 -0.002 0.000 0.906 17 D HN 0.378 nan 8.370 nan 0.000 0.528 18 G N 1.335 110.140 108.800 0.008 0.000 2.143 18 G HA2 -0.289 3.672 3.960 0.002 0.000 0.249 18 G HA3 -0.289 3.672 3.960 0.002 0.000 0.249 18 G C 0.043 174.950 174.900 0.011 0.000 0.981 18 G CA -0.125 44.981 45.100 0.011 0.000 0.665 18 G HN 0.375 nan 8.290 nan 0.000 0.528 19 E N 0.245 120.452 120.200 0.012 0.000 2.266 19 E HA 0.423 4.774 4.350 0.002 0.000 0.277 19 E C 0.379 176.993 176.600 0.022 0.000 1.018 19 E CA -0.659 55.749 56.400 0.014 0.000 0.840 19 E CB 1.203 30.911 29.700 0.013 0.000 1.082 19 E HN 0.274 nan 8.360 nan 0.000 0.395 20 K N 2.043 122.455 120.400 0.020 0.000 2.368 20 K HA 0.132 4.453 4.320 0.002 0.000 0.282 20 K C -0.958 175.664 176.600 0.036 0.000 1.035 20 K CA -0.274 56.029 56.287 0.027 0.000 0.973 20 K CB 0.630 33.136 32.500 0.010 0.000 0.957 20 K HN 0.232 nan 8.250 nan 0.000 0.474 21 V N 5.167 125.122 119.914 0.068 0.000 2.318 21 V HA 0.050 4.171 4.120 0.002 0.000 0.271 21 V C -0.168 175.971 176.094 0.075 0.000 1.030 21 V CA -0.678 61.674 62.300 0.086 0.000 0.844 21 V CB 1.023 32.946 31.823 0.167 0.000 1.015 21 V HN 0.787 nan 8.190 nan 0.000 0.460 22 D N 3.816 124.195 120.400 -0.034 0.000 2.313 22 D HA 0.199 4.840 4.640 0.002 0.000 0.239 22 D C 0.622 176.767 176.300 -0.258 0.000 1.142 22 D CA -0.336 53.618 54.000 -0.077 0.000 0.847 22 D CB 1.188 41.941 40.800 -0.079 0.000 1.082 22 D HN 0.346 nan 8.370 nan 0.000 0.480 23 F N 2.529 122.105 119.950 -0.624 0.000 2.546 23 F HA -0.079 4.449 4.527 0.002 0.000 0.298 23 F C 2.115 177.610 175.800 -0.508 0.000 1.120 23 F CA 0.208 57.608 58.000 -0.999 0.000 1.456 23 F CB -0.422 38.094 39.000 -0.806 0.000 1.088 23 F HN 0.414 nan 8.300 nan 0.000 0.572 24 N N -0.035 118.582 118.700 -0.138 0.000 2.272 24 N HA -0.153 4.588 4.740 0.002 0.000 0.185 24 N C 2.020 177.430 175.510 -0.167 0.000 1.014 24 N CA 1.856 54.822 53.050 -0.139 0.000 0.870 24 N CB -0.621 37.797 38.487 -0.114 0.000 0.975 24 N HN 0.362 nan 8.380 nan 0.000 0.433 25 T N -2.111 112.332 114.554 -0.185 0.000 3.051 25 T HA -0.027 4.324 4.350 0.002 0.000 0.269 25 T C 1.243 176.045 174.700 0.170 0.000 1.127 25 T CA 0.508 62.579 62.100 -0.048 0.000 1.107 25 T CB -0.373 68.481 68.868 -0.023 0.000 0.898 25 T HN -0.018 nan 8.240 nan 0.000 0.517 26 F N 1.622 121.596 119.950 0.040 0.000 2.797 26 F HA 0.418 4.946 4.527 0.001 0.000 0.302 26 F C 1.241 177.143 175.800 0.169 0.000 1.130 26 F CA -1.452 56.625 58.000 0.128 0.000 1.387 26 F CB -0.876 38.262 39.000 0.229 0.000 1.107 26 F HN 0.053 nan 8.300 nan 0.000 0.577 27 R N 0.152 120.694 120.500 0.069 0.000 2.484 27 R HA 0.324 4.665 4.340 0.002 0.000 0.293 27 R C 1.431 177.749 176.300 0.029 0.000 1.023 27 R CA 0.850 56.861 56.100 -0.150 0.000 1.037 27 R CB -0.171 29.865 30.300 -0.440 0.000 0.951 27 R HN 0.396 nan 8.270 nan 0.000 0.418 28 G N 2.350 111.203 108.800 0.088 0.000 2.179 28 G HA2 -0.298 3.663 3.960 0.002 0.000 0.260 28 G HA3 -0.298 3.663 3.960 0.002 0.000 0.260 28 G C 0.071 175.013 174.900 0.070 0.000 0.977 28 G CA -0.165 44.974 45.100 0.065 0.000 0.641 28 G HN 0.517 nan 8.290 nan 0.000 0.533 29 R N 0.255 120.821 120.500 0.111 0.000 2.637 29 R HA 0.696 5.037 4.340 0.002 0.000 0.291 29 R C 0.405 176.723 176.300 0.029 0.000 0.963 29 R CA -0.045 56.090 56.100 0.059 0.000 0.901 29 R CB 1.738 32.073 30.300 0.059 0.000 1.160 29 R HN 0.478 nan 8.270 nan 0.000 0.457 30 A N 2.223 125.007 122.820 -0.059 0.000 2.407 30 A HA 0.398 4.719 4.320 0.002 0.000 0.248 30 A C -0.156 177.338 177.584 -0.150 0.000 1.082 30 A CA -0.215 51.750 52.037 -0.121 0.000 0.785 30 A CB 0.578 19.461 19.000 -0.195 0.000 1.020 30 A HN 0.405 nan 8.150 nan 0.000 0.489 31 V N 2.911 122.728 119.914 -0.161 0.000 2.531 31 V HA 0.400 4.521 4.120 0.002 0.000 0.301 31 V C -0.803 175.219 176.094 -0.121 0.000 1.034 31 V CA -0.502 61.680 62.300 -0.196 0.000 0.865 31 V CB 1.401 33.124 31.823 -0.167 0.000 0.995 31 V HN 0.799 nan 8.190 nan 0.000 0.424 32 L N 6.611 127.767 121.223 -0.112 0.000 2.280 32 L HA 0.655 4.996 4.340 0.002 0.000 0.287 32 L C -0.630 176.250 176.870 0.016 0.000 1.023 32 L CA 0.157 54.969 54.840 -0.047 0.000 0.819 32 L CB 0.899 42.905 42.059 -0.089 0.000 1.212 32 L HN 0.555 nan 8.230 nan 0.000 0.420 33 I N 4.884 125.520 120.570 0.110 0.000 2.378 33 I HA 0.406 4.577 4.170 0.002 0.000 0.291 33 I C -0.307 175.978 176.117 0.280 0.000 0.992 33 I CA -0.421 60.997 61.300 0.196 0.000 1.154 33 I CB 1.429 39.485 38.000 0.093 0.000 1.315 33 I HN 0.568 nan 8.210 nan 0.000 0.448 34 E N 5.502 125.879 120.200 0.294 0.000 2.238 34 E HA 0.264 4.615 4.350 0.002 0.000 0.267 34 E C -1.061 175.746 176.600 0.345 0.000 0.887 34 E CA -0.996 55.580 56.400 0.294 0.000 0.769 34 E CB 1.970 31.762 29.700 0.154 0.000 1.187 34 E HN 0.538 nan 8.360 nan 0.000 0.416 35 N N 1.422 120.279 118.700 0.262 0.000 2.497 35 N HA 0.174 4.915 4.740 0.002 0.000 0.271 35 N C -0.247 175.039 175.510 -0.373 0.000 1.142 35 N CA -0.269 52.770 53.050 -0.017 0.000 0.965 35 N CB 1.406 39.764 38.487 -0.215 0.000 1.077 35 N HN 0.258 nan 8.380 nan 0.000 0.462 36 V N -1.846 117.831 119.914 -0.395 0.000 3.046 36 V HA 1.006 5.127 4.120 0.002 0.000 0.316 36 V C -0.499 175.323 176.094 -0.453 0.000 1.104 36 V CA -1.174 60.626 62.300 -0.834 0.000 1.006 36 V CB 1.224 32.868 31.823 -0.297 0.000 1.058 36 V HN 1.032 nan 8.190 nan 0.000 0.440 37 A N 1.417 124.030 122.820 -0.345 0.000 2.455 37 A HA 0.718 5.039 4.320 0.002 0.000 0.300 37 A C 0.455 178.269 177.584 0.384 0.000 1.040 37 A CA 0.053 52.129 52.037 0.065 0.000 0.697 37 A CB 1.786 20.780 19.000 -0.009 0.000 1.265 37 A HN 1.025 nan 8.150 nan 0.000 0.407 38 S N 0.833 116.688 115.700 0.260 0.000 2.406 38 S HA 0.017 4.488 4.470 0.002 0.000 0.228 38 S C 0.783 175.470 174.600 0.144 0.000 1.020 38 S CA 1.200 59.496 58.200 0.161 0.000 0.965 38 S CB -0.214 63.018 63.200 0.053 0.000 0.798 38 S HN 0.556 nan 8.310 nan 0.000 0.488 39 L N 0.980 122.298 121.223 0.159 0.000 2.999 39 L HA 0.363 4.704 4.340 0.002 0.000 0.263 39 L C -0.319 176.662 176.870 0.185 0.000 1.320 39 L CA -0.450 54.475 54.840 0.142 0.000 0.913 39 L CB 0.783 42.906 42.059 0.106 0.000 1.296 39 L HN 0.252 nan 8.230 nan 0.000 0.546 40 C N -1.025 118.430 119.300 0.258 0.000 2.351 40 C HA 0.552 5.013 4.460 0.002 0.000 0.359 40 C C 2.153 177.289 174.990 0.244 0.000 1.193 40 C CA -0.097 59.106 59.018 0.308 0.000 2.270 40 C CB 1.194 29.216 27.740 0.470 0.000 2.369 40 C HN 0.770 nan 8.230 nan 0.000 0.553 41 G N 1.130 110.073 108.800 0.240 0.000 2.450 41 G HA2 -0.152 3.809 3.960 0.002 0.000 0.220 41 G HA3 -0.152 3.809 3.960 0.002 0.000 0.220 41 G C 1.229 176.184 174.900 0.091 0.000 1.130 41 G CA 1.682 46.874 45.100 0.153 0.000 0.760 41 G HN 1.020 nan 8.290 nan 0.000 0.557 42 T N -2.631 111.971 114.554 0.080 0.000 3.186 42 T HA 0.239 4.590 4.350 0.002 0.000 0.257 42 T C 1.875 176.411 174.700 -0.273 0.000 1.029 42 T CA 0.841 62.878 62.100 -0.105 0.000 0.916 42 T CB 0.185 68.948 68.868 -0.176 0.000 1.041 42 T HN 0.023 nan 8.240 nan 0.000 0.562 43 T N 2.653 117.211 114.554 0.007 0.000 2.595 43 T HA -0.152 4.199 4.350 0.002 0.000 0.264 43 T C 2.109 176.888 174.700 0.132 0.000 1.058 43 T CA 2.323 64.547 62.100 0.208 0.000 1.166 43 T CB -0.922 68.129 68.868 0.304 0.000 0.863 43 T HN 0.510 nan 8.240 nan 0.000 0.415 44 T N 1.348 115.914 114.554 0.019 0.000 2.684 44 T HA -0.143 4.208 4.350 0.002 0.000 0.267 44 T C 2.231 176.908 174.700 -0.038 0.000 1.036 44 T CA 1.421 63.498 62.100 -0.039 0.000 1.148 44 T CB -0.266 68.576 68.868 -0.043 0.000 0.863 44 T HN 0.203 nan 8.240 nan 0.000 0.436 45 R N 1.159 121.612 120.500 -0.078 0.000 2.066 45 R HA -0.067 4.274 4.340 0.002 0.000 0.232 45 R C 2.177 178.396 176.300 -0.136 0.000 1.131 45 R CA 1.684 57.726 56.100 -0.095 0.000 0.955 45 R CB -1.147 29.084 30.300 -0.116 0.000 0.851 45 R HN 0.561 nan 8.270 nan 0.000 0.432 46 D N -0.843 119.383 120.400 -0.291 0.000 2.144 46 D HA -0.057 4.584 4.640 0.002 0.000 0.200 46 D C 1.821 177.993 176.300 -0.213 0.000 0.978 46 D CA 1.355 55.123 54.000 -0.387 0.000 0.833 46 D CB -0.206 40.037 40.800 -0.929 0.000 0.961 46 D HN 0.329 nan 8.370 nan 0.000 0.470 47 F N 1.404 121.308 119.950 -0.078 0.000 2.186 47 F HA -0.136 4.392 4.527 0.002 0.000 0.299 47 F C 2.704 178.622 175.800 0.197 0.000 1.090 47 F CA 1.007 59.071 58.000 0.105 0.000 1.307 47 F CB -0.602 38.337 39.000 -0.102 0.000 1.019 47 F HN -0.113 nan 8.300 nan 0.000 0.489 48 T N -0.837 113.852 114.554 0.225 0.000 2.777 48 T HA -0.195 4.156 4.350 0.002 0.000 0.266 48 T C 1.880 176.671 174.700 0.152 0.000 1.040 48 T CA 1.353 63.588 62.100 0.224 0.000 1.141 48 T CB -0.248 68.687 68.868 0.111 0.000 0.868 48 T HN 0.322 nan 8.240 nan 0.000 0.444 49 Q N 0.155 119.988 119.800 0.055 0.000 2.187 49 Q HA 0.139 4.480 4.340 0.002 0.000 0.199 49 Q C 2.341 178.333 176.000 -0.012 0.000 0.957 49 Q CA 0.728 56.533 55.803 0.005 0.000 0.857 49 Q CB -0.237 28.470 28.738 -0.051 0.000 0.929 49 Q HN 0.456 nan 8.270 nan 0.000 0.453 50 L N 0.668 121.855 121.223 -0.059 0.000 2.056 50 L HA -0.198 4.143 4.340 0.002 0.000 0.207 50 L C 1.898 178.770 176.870 0.003 0.000 1.078 50 L CA 0.793 55.505 54.840 -0.214 0.000 0.749 50 L CB -0.398 41.238 42.059 -0.704 0.000 0.901 50 L HN 0.214 nan 8.230 nan 0.000 0.433 51 N N -0.021 118.834 118.700 0.258 0.000 2.084 51 N HA -0.229 4.512 4.740 0.002 0.000 0.190 51 N C 1.758 177.366 175.510 0.163 0.000 1.030 51 N CA 1.303 54.540 53.050 0.311 0.000 0.849 51 N CB -0.152 38.532 38.487 0.327 0.000 1.012 51 N HN 0.349 nan 8.380 nan 0.000 0.423 52 E N 0.491 120.762 120.200 0.119 0.000 2.058 52 E HA -0.123 4.228 4.350 0.002 0.000 0.194 52 E C 1.957 178.599 176.600 0.071 0.000 0.997 52 E CA 0.828 57.272 56.400 0.073 0.000 0.801 52 E CB -0.122 29.610 29.700 0.054 0.000 0.746 52 E HN 0.258 nan 8.360 nan 0.000 0.450 53 L N 0.447 121.718 121.223 0.080 0.000 2.042 53 L HA -0.241 4.100 4.340 0.002 0.000 0.210 53 L C 2.818 179.796 176.870 0.181 0.000 1.076 53 L CA 1.443 56.368 54.840 0.140 0.000 0.749 53 L CB -0.390 41.714 42.059 0.075 0.000 0.893 53 L HN 0.256 nan 8.230 nan 0.000 0.432 54 Q N -0.460 119.414 119.800 0.124 0.000 2.119 54 Q HA -0.183 4.158 4.340 0.002 0.000 0.201 54 Q C 2.284 178.350 176.000 0.109 0.000 0.972 54 Q CA 2.018 57.902 55.803 0.135 0.000 0.847 54 Q CB -0.410 28.429 28.738 0.169 0.000 0.903 54 Q HN 0.510 nan 8.270 nan 0.000 0.433 55 C N 0.027 119.373 119.300 0.077 0.000 2.435 55 C HA 0.020 4.481 4.460 0.002 0.000 0.279 55 C C 2.451 177.414 174.990 -0.045 0.000 1.321 55 C CA 0.616 59.648 59.018 0.023 0.000 1.752 55 C CB -0.839 26.913 27.740 0.020 0.000 1.959 55 C HN 0.505 nan 8.230 nan 0.000 0.500 56 R N -0.221 120.227 120.500 -0.086 0.000 2.115 56 R HA -0.018 4.323 4.340 0.002 0.000 0.230 56 R C -0.002 175.924 176.300 -0.624 0.000 1.111 56 R CA 1.101 56.992 56.100 -0.348 0.000 0.976 56 R CB -0.120 29.932 30.300 -0.414 0.000 0.870 56 R HN 0.466 nan 8.270 nan 0.000 0.445 57 F N 0.600 120.543 119.950 -0.011 0.000 2.530 57 F HA 0.290 4.818 4.527 0.002 0.000 0.318 57 F C -1.647 174.147 175.800 -0.010 0.000 1.356 57 F CA -2.203 55.787 58.000 -0.015 0.000 1.135 57 F CB 1.427 40.411 39.000 -0.027 0.000 1.315 57 F HN -0.125 nan 8.300 nan 0.000 0.549 58 P HA -0.106 nan 4.420 nan 0.000 0.221 58 P C 1.076 178.415 177.300 0.066 0.000 1.150 58 P CA 1.373 64.511 63.100 0.064 0.000 0.800 58 P CB 0.362 32.078 31.700 0.026 0.000 0.787 59 R N -0.659 119.883 120.500 0.070 0.000 2.225 59 R HA 0.224 4.565 4.340 0.002 0.000 0.194 59 R C 2.246 178.587 176.300 0.067 0.000 0.957 59 R CA 0.214 56.350 56.100 0.060 0.000 1.042 59 R CB 0.174 30.501 30.300 0.046 0.000 1.004 59 R HN 0.131 nan 8.270 nan 0.000 0.509 60 R N 0.053 120.612 120.500 0.099 0.000 2.334 60 R HA 0.202 4.543 4.340 0.002 0.000 0.212 60 R C -0.302 176.008 176.300 0.018 0.000 0.897 60 R CA 0.003 56.146 56.100 0.072 0.000 1.056 60 R CB 0.504 30.868 30.300 0.106 0.000 1.046 60 R HN -0.069 nan 8.270 nan 0.000 0.513 61 L N 0.308 121.550 121.223 0.031 0.000 2.381 61 L HA 0.446 4.787 4.340 0.002 0.000 0.268 61 L C -1.179 175.654 176.870 -0.062 0.000 0.997 61 L CA -0.903 53.907 54.840 -0.050 0.000 0.818 61 L CB 2.340 44.371 42.059 -0.046 0.000 1.310 61 L HN -0.309 nan 8.230 nan 0.000 0.416 62 V N 5.149 124.959 119.914 -0.174 0.000 2.384 62 V HA 0.506 4.627 4.120 0.002 0.000 0.287 62 V C -0.446 175.525 176.094 -0.205 0.000 1.020 62 V CA -0.721 61.434 62.300 -0.243 0.000 0.850 62 V CB 1.701 33.155 31.823 -0.615 0.000 0.987 62 V HN 0.522 nan 8.190 nan 0.000 0.436 63 V N 6.428 126.295 119.914 -0.078 0.000 2.394 63 V HA 0.509 4.630 4.120 0.002 0.000 0.282 63 V C -0.379 175.751 176.094 0.059 0.000 1.031 63 V CA -0.483 61.780 62.300 -0.060 0.000 0.881 63 V CB 1.467 33.226 31.823 -0.105 0.000 0.982 63 V HN 0.615 nan 8.190 nan 0.000 0.451 64 L N 4.718 125.983 121.223 0.070 0.000 2.406 64 L HA 0.876 5.217 4.340 0.002 0.000 0.272 64 L C 0.194 177.245 176.870 0.301 0.000 0.980 64 L CA 0.083 55.046 54.840 0.206 0.000 0.831 64 L CB 1.786 43.949 42.059 0.172 0.000 1.253 64 L HN 0.691 nan 8.230 nan 0.000 0.406 65 G N 3.701 112.722 108.800 0.368 0.000 2.416 65 G HA2 0.532 4.493 3.960 0.002 0.000 0.324 65 G HA3 0.532 4.493 3.960 0.002 0.000 0.324 65 G C -1.333 173.722 174.900 0.258 0.000 1.194 65 G CA -0.301 45.029 45.100 0.384 0.000 0.922 65 G HN 0.406 nan 8.290 nan 0.000 0.467 66 F N 3.167 123.216 119.950 0.165 0.000 2.308 66 F HA 0.313 4.841 4.527 0.002 0.000 0.370 66 F C -1.909 173.898 175.800 0.012 0.000 1.100 66 F CA -2.094 55.967 58.000 0.103 0.000 1.108 66 F CB 2.364 41.440 39.000 0.126 0.000 1.293 66 F HN 0.209 nan 8.300 nan 0.000 0.478 67 P HA 0.043 nan 4.420 nan 0.000 0.268 67 P C -0.782 176.546 177.300 0.046 0.000 1.205 67 P CA -0.147 63.009 63.100 0.093 0.000 0.771 67 P CB 0.868 32.631 31.700 0.106 0.000 0.858 68 C N 3.542 122.838 119.300 -0.008 0.000 2.891 68 C HA 0.399 4.860 4.460 0.002 0.000 0.342 68 C C 0.674 175.624 174.990 -0.065 0.000 1.126 68 C CA -0.379 58.609 59.018 -0.049 0.000 1.322 68 C CB 0.770 28.460 27.740 -0.083 0.000 1.763 68 C HN 0.562 nan 8.230 nan 0.000 0.491 69 N N 1.619 120.259 118.700 -0.099 0.000 2.251 69 N HA 0.166 4.907 4.740 0.002 0.000 0.217 69 N C 1.190 176.530 175.510 -0.284 0.000 1.124 69 N CA 0.272 53.262 53.050 -0.100 0.000 0.843 69 N CB 0.191 38.682 38.487 0.008 0.000 1.024 69 N HN 0.817 nan 8.380 nan 0.000 0.501 70 Q N -0.897 118.593 119.800 -0.516 0.000 2.451 70 Q HA 0.096 4.437 4.340 0.002 0.000 0.206 70 Q C -0.632 174.766 176.000 -1.003 0.000 0.947 70 Q CA 0.570 55.882 55.803 -0.818 0.000 0.937 70 Q CB 0.267 28.337 28.738 -1.113 0.000 1.025 70 Q HN 0.312 nan 8.270 nan 0.000 0.511 71 F N -0.073 119.625 119.950 -0.420 0.000 2.451 71 F HA 0.399 4.927 4.527 0.001 0.000 0.367 71 F C 0.869 176.179 175.800 -0.816 0.000 1.100 71 F CA -0.659 56.872 58.000 -0.781 0.000 1.171 71 F CB 1.200 39.455 39.000 -1.242 0.000 1.405 71 F HN 0.006 nan 8.300 nan 0.000 0.482 72 G N 1.323 110.000 108.800 -0.205 0.000 2.153 72 G HA2 -0.322 3.639 3.960 0.002 0.000 0.252 72 G HA3 -0.322 3.639 3.960 0.002 0.000 0.252 72 G C 0.207 175.178 174.900 0.118 0.000 0.994 72 G CA 0.069 45.244 45.100 0.126 0.000 0.698 72 G HN 0.877 nan 8.290 nan 0.000 0.521 73 H N -1.184 117.878 119.070 -0.014 0.000 2.626 73 H HA -0.171 4.386 4.556 0.001 0.000 0.317 73 H C 1.282 176.616 175.328 0.010 0.000 1.140 73 H CA 1.600 57.642 56.048 -0.011 0.000 1.134 73 H CB -1.307 28.465 29.762 0.017 0.000 1.486 73 H HN 0.782 nan 8.280 nan 0.000 0.417 74 Q N 0.235 120.070 119.800 0.058 0.000 2.212 74 Q HA 0.099 4.440 4.340 0.002 0.000 0.213 74 Q C 0.329 176.375 176.000 0.076 0.000 0.874 74 Q CA 0.185 56.037 55.803 0.083 0.000 0.965 74 Q CB 0.689 29.474 28.738 0.079 0.000 1.074 74 Q HN 0.267 nan 8.270 nan 0.000 0.473 75 E N 0.246 120.484 120.200 0.063 0.000 3.626 75 E HA 0.145 4.496 4.350 0.002 0.000 0.245 75 E C -0.271 176.367 176.600 0.063 0.000 1.236 75 E CA -0.031 56.406 56.400 0.062 0.000 1.072 75 E CB -0.187 29.540 29.700 0.045 0.000 1.309 75 E HN 0.025 nan 8.360 nan 0.000 0.400 76 N N 0.221 118.963 118.700 0.069 0.000 2.467 76 N HA 0.001 4.742 4.740 0.002 0.000 0.184 76 N C -0.109 175.427 175.510 0.043 0.000 1.106 76 N CA 0.150 53.234 53.050 0.057 0.000 0.892 76 N CB 0.067 38.583 38.487 0.049 0.000 0.969 76 N HN 0.367 nan 8.380 nan 0.000 0.454 77 C N 2.791 122.118 119.300 0.045 0.000 2.634 77 C HA 0.033 4.494 4.460 0.002 0.000 0.417 77 C C 1.034 176.046 174.990 0.036 0.000 1.334 77 C CA -0.531 58.510 59.018 0.039 0.000 1.829 77 C CB 0.008 27.774 27.740 0.043 0.000 2.665 77 C HN 0.347 nan 8.230 nan 0.000 0.614 78 Q N 2.765 122.583 119.800 0.030 0.000 2.474 78 Q HA 0.034 4.375 4.340 0.002 0.000 0.256 78 Q C 1.226 177.244 176.000 0.030 0.000 1.048 78 Q CA 0.120 55.939 55.803 0.028 0.000 0.922 78 Q CB 0.322 29.073 28.738 0.022 0.000 1.288 78 Q HN 0.640 nan 8.270 nan 0.000 0.484 79 N N 1.573 120.290 118.700 0.029 0.000 2.094 79 N HA -0.182 4.559 4.740 0.002 0.000 0.191 79 N C 1.150 176.675 175.510 0.024 0.000 1.023 79 N CA 1.302 54.369 53.050 0.028 0.000 0.857 79 N CB 0.076 38.578 38.487 0.025 0.000 1.013 79 N HN 0.550 nan 8.380 nan 0.000 0.426 80 E N 0.743 120.956 120.200 0.022 0.000 2.472 80 E HA -0.109 4.242 4.350 0.002 0.000 0.200 80 E C 0.660 177.275 176.600 0.025 0.000 1.046 80 E CA 0.716 57.128 56.400 0.020 0.000 0.871 80 E CB -0.281 29.429 29.700 0.017 0.000 0.806 80 E HN 0.542 nan 8.360 nan 0.000 0.533 81 E N 0.259 120.476 120.200 0.029 0.000 2.431 81 E HA 0.186 4.537 4.350 0.002 0.000 0.200 81 E C 2.035 178.658 176.600 0.039 0.000 0.995 81 E CA -0.183 56.239 56.400 0.035 0.000 0.915 81 E CB 0.146 29.865 29.700 0.032 0.000 0.930 81 E HN 0.177 nan 8.360 nan 0.000 0.496 82 I N 1.259 121.849 120.570 0.034 0.000 2.163 82 I HA -0.302 3.869 4.170 0.002 0.000 0.243 82 I C 2.241 178.366 176.117 0.013 0.000 1.085 82 I CA 1.295 62.613 61.300 0.029 0.000 1.347 82 I CB -0.180 37.846 38.000 0.042 0.000 1.044 82 I HN 0.150 nan 8.210 nan 0.000 0.408 83 L N 0.279 121.509 121.223 0.013 0.000 2.083 83 L HA -0.208 4.133 4.340 0.002 0.000 0.209 83 L C 2.311 179.191 176.870 0.017 0.000 1.083 83 L CA 1.123 55.961 54.840 -0.003 0.000 0.752 83 L CB -0.793 41.257 42.059 -0.015 0.000 0.899 83 L HN 0.315 nan 8.230 nan 0.000 0.433 84 N N -0.469 118.275 118.700 0.073 0.000 2.104 84 N HA -0.197 4.544 4.740 0.002 0.000 0.190 84 N C 2.099 177.716 175.510 0.179 0.000 1.024 84 N CA 1.669 54.831 53.050 0.187 0.000 0.853 84 N CB -0.349 38.245 38.487 0.178 0.000 1.008 84 N HN 0.140 nan 8.380 nan 0.000 0.424 85 S N 0.318 116.070 115.700 0.088 0.000 2.368 85 S HA 0.059 4.530 4.470 0.002 0.000 0.224 85 S C 1.981 176.583 174.600 0.004 0.000 1.029 85 S CA 0.607 58.841 58.200 0.057 0.000 0.988 85 S CB -0.175 63.044 63.200 0.031 0.000 0.838 85 S HN 0.215 nan 8.310 nan 0.000 0.462 86 L N 0.857 122.051 121.223 -0.048 0.000 2.093 86 L HA -0.031 4.310 4.340 0.002 0.000 0.208 86 L C 2.629 179.489 176.870 -0.017 0.000 1.085 86 L CA 1.440 56.215 54.840 -0.109 0.000 0.755 86 L CB -0.370 41.617 42.059 -0.121 0.000 0.904 86 L HN 0.290 nan 8.230 nan 0.000 0.435 87 K N -0.808 119.553 120.400 -0.064 0.000 2.116 87 K HA -0.129 4.192 4.320 0.002 0.000 0.203 87 K C 1.487 177.871 176.600 -0.359 0.000 1.052 87 K CA 1.306 57.439 56.287 -0.257 0.000 0.952 87 K CB 0.145 32.340 32.500 -0.508 0.000 0.729 87 K HN 0.187 nan 8.250 nan 0.000 0.446 88 Y N -1.500 118.811 120.300 0.019 0.000 2.426 88 Y HA 0.147 4.697 4.550 -0.001 0.000 0.249 88 Y C 1.297 177.202 175.900 0.008 0.000 1.103 88 Y CA -0.324 57.784 58.100 0.014 0.000 1.256 88 Y CB 1.085 39.551 38.460 0.009 0.000 1.208 88 Y HN -0.167 nan 8.280 nan 0.000 0.519 89 V N -0.918 119.067 119.914 0.118 0.000 3.097 89 V HA 0.289 4.410 4.120 0.002 0.000 0.223 89 V C 0.128 176.238 176.094 0.025 0.000 1.199 89 V CA 0.027 62.371 62.300 0.072 0.000 1.260 89 V CB 0.699 32.561 31.823 0.065 0.000 1.155 89 V HN -0.024 nan 8.190 nan 0.000 0.509 90 R N 0.320 120.811 120.500 -0.015 0.000 2.512 90 R HA 0.303 4.644 4.340 0.002 0.000 0.291 90 R C -2.597 173.604 176.300 -0.165 0.000 1.097 90 R CA -1.390 54.678 56.100 -0.053 0.000 0.940 90 R CB 2.535 32.828 30.300 -0.012 0.000 1.198 90 R HN 0.101 nan 8.270 nan 0.000 0.429 91 P HA -0.035 nan 4.420 nan 0.000 0.219 91 P C 0.419 177.682 177.300 -0.062 0.000 1.146 91 P CA 1.564 64.560 63.100 -0.173 0.000 0.808 91 P CB 0.202 31.706 31.700 -0.326 0.000 0.779 92 G N -1.831 106.945 108.800 -0.039 0.000 2.693 92 G HA2 0.098 4.059 3.960 0.002 0.000 0.226 92 G HA3 0.098 4.059 3.960 0.002 0.000 0.226 92 G C 0.671 175.580 174.900 0.015 0.000 1.354 92 G CA -0.055 45.046 45.100 0.002 0.000 0.873 92 G HN 0.687 nan 8.290 nan 0.000 0.562 93 G N -1.574 107.234 108.800 0.013 0.000 2.187 93 G HA2 0.360 4.321 3.960 0.002 0.000 0.261 93 G HA3 0.360 4.321 3.960 0.002 0.000 0.261 93 G C 1.891 176.782 174.900 -0.015 0.000 1.000 93 G CA 1.045 46.154 45.100 0.015 0.000 0.718 93 G HN 3.150 nan 8.290 nan 0.000 0.519 94 G N -2.063 106.681 108.800 -0.094 0.000 2.157 94 G HA2 -0.102 3.859 3.960 0.002 0.000 0.239 94 G HA3 -0.102 3.859 3.960 0.002 0.000 0.239 94 G C 0.373 175.209 174.900 -0.107 0.000 0.982 94 G CA 0.492 45.501 45.100 -0.152 0.000 0.650 94 G HN 2.064 nan 8.290 nan 0.000 0.527 95 Y N 2.039 122.253 120.300 -0.144 0.000 2.810 95 Y HA 0.416 4.967 4.550 0.002 0.000 0.332 95 Y C 0.517 176.340 175.900 -0.128 0.000 1.243 95 Y CA 0.894 58.934 58.100 -0.101 0.000 1.537 95 Y CB 0.458 38.870 38.460 -0.081 0.000 1.265 95 Y HN 0.409 nan 8.280 nan 0.000 0.572 96 Q N 7.998 127.264 119.800 -0.890 0.000 2.372 96 Q HA 0.386 4.726 4.340 0.002 0.000 0.273 96 Q C -2.602 172.826 176.000 -0.954 0.000 1.078 96 Q CA -2.440 52.940 55.803 -0.704 0.000 0.806 96 Q CB 2.170 30.690 28.738 -0.363 0.000 1.332 96 Q HN 0.483 nan 8.270 nan 0.000 0.435 97 P HA 0.004 nan 4.420 nan 0.000 0.271 97 P C 0.272 177.379 177.300 -0.321 0.000 1.216 97 P CA -0.052 62.790 63.100 -0.430 0.000 0.776 97 P CB 0.764 32.096 31.700 -0.614 0.000 0.881 98 T N -1.037 113.450 114.554 -0.112 0.000 3.069 98 T HA 0.258 4.609 4.350 0.002 0.000 0.252 98 T C 0.461 175.210 174.700 0.081 0.000 1.053 98 T CA -0.144 61.950 62.100 -0.010 0.000 0.964 98 T CB -0.842 68.062 68.868 0.061 0.000 1.005 98 T HN 0.369 nan 8.240 nan 0.000 0.532 99 F N 0.370 120.353 119.950 0.054 0.000 2.613 99 F HA 0.809 5.337 4.527 0.002 0.000 0.342 99 F C -0.491 175.343 175.800 0.057 0.000 1.066 99 F CA -1.419 56.614 58.000 0.054 0.000 1.002 99 F CB 0.552 39.594 39.000 0.070 0.000 1.319 99 F HN -0.290 nan 8.300 nan 0.000 0.495 100 T N 2.888 117.558 114.554 0.192 0.000 2.749 100 T HA 0.492 4.843 4.350 0.002 0.000 0.295 100 T C -0.258 174.504 174.700 0.104 0.000 0.936 100 T CA -0.316 61.824 62.100 0.067 0.000 1.060 100 T CB 0.462 69.388 68.868 0.097 0.000 0.904 100 T HN 0.430 nan 8.240 nan 0.000 0.500 101 L N 3.927 125.132 121.223 -0.031 0.000 2.309 101 L HA 0.665 5.006 4.340 0.002 0.000 0.282 101 L C 0.470 177.308 176.870 -0.053 0.000 1.036 101 L CA -1.002 53.848 54.840 0.016 0.000 0.806 101 L CB 1.446 43.517 42.059 0.020 0.000 1.220 101 L HN 0.475 nan 8.230 nan 0.000 0.429 102 V N 0.222 120.049 119.914 -0.144 0.000 3.193 102 V HA 0.460 4.581 4.120 0.002 0.000 0.320 102 V C -0.116 175.926 176.094 -0.087 0.000 1.112 102 V CA -1.020 61.163 62.300 -0.196 0.000 1.026 102 V CB 1.315 32.830 31.823 -0.512 0.000 1.128 102 V HN 0.767 nan 8.190 nan 0.000 0.452 103 Q N 0.823 120.602 119.800 -0.035 0.000 2.361 103 Q HA 0.164 4.505 4.340 0.002 0.000 0.276 103 Q C -0.013 176.021 176.000 0.056 0.000 1.022 103 Q CA 0.133 55.951 55.803 0.024 0.000 0.898 103 Q CB 0.573 29.339 28.738 0.046 0.000 1.246 103 Q HN 0.707 nan 8.270 nan 0.000 0.410 104 K N 1.506 121.942 120.400 0.060 0.000 2.524 104 K HA 0.016 4.337 4.320 0.002 0.000 0.279 104 K C -0.563 176.095 176.600 0.097 0.000 0.993 104 K CA -0.060 56.270 56.287 0.071 0.000 1.030 104 K CB 0.117 32.648 32.500 0.051 0.000 0.891 104 K HN 0.754 nan 8.250 nan 0.000 0.488 105 C N 0.979 120.341 119.300 0.103 0.000 3.318 105 C HA 0.565 5.026 4.460 0.002 0.000 0.329 105 C C -0.986 174.008 174.990 0.007 0.000 1.449 105 C CA -1.061 58.028 59.018 0.119 0.000 1.397 105 C CB 1.169 29.088 27.740 0.299 0.000 1.810 105 C HN 0.874 nan 8.230 nan 0.000 0.449 106 E N 0.251 120.442 120.200 -0.015 0.000 2.191 106 E HA 0.458 4.809 4.350 0.002 0.000 0.278 106 E C 0.657 177.151 176.600 -0.177 0.000 0.972 106 E CA -0.449 55.877 56.400 -0.122 0.000 0.804 106 E CB 2.032 31.676 29.700 -0.094 0.000 1.110 106 E HN 0.713 nan 8.360 nan 0.000 0.394 107 V N -0.219 119.490 119.914 -0.341 0.000 3.565 107 V HA 0.246 4.367 4.120 0.002 0.000 0.260 107 V C 0.199 176.118 176.094 -0.292 0.000 1.231 107 V CA 0.161 62.185 62.300 -0.459 0.000 1.100 107 V CB 0.044 31.357 31.823 -0.849 0.000 0.807 107 V HN 0.386 nan 8.190 nan 0.000 0.454 108 N N 0.654 119.108 118.700 -0.409 0.000 2.265 108 N HA 0.713 5.454 4.740 0.002 0.000 0.300 108 N C 0.166 175.512 175.510 -0.272 0.000 1.148 108 N CA 0.786 53.533 53.050 -0.506 0.000 0.772 108 N CB 1.915 39.581 38.487 -1.369 0.000 1.434 108 N HN 0.654 nan 8.380 nan 0.000 0.481 109 G N 0.245 109.011 108.800 -0.057 0.000 2.660 109 G HA2 -0.240 3.721 3.960 0.002 0.000 0.247 109 G HA3 -0.240 3.721 3.960 0.002 0.000 0.247 109 G C 0.496 175.434 174.900 0.063 0.000 1.328 109 G CA 0.123 45.294 45.100 0.118 0.000 0.884 109 G HN 0.554 nan 8.290 nan 0.000 0.531 110 Q N -0.430 119.415 119.800 0.075 0.000 2.152 110 Q HA -0.138 4.203 4.340 0.002 0.000 0.206 110 Q C 1.888 177.903 176.000 0.024 0.000 0.985 110 Q CA 2.248 58.079 55.803 0.047 0.000 0.863 110 Q CB -0.220 28.545 28.738 0.046 0.000 0.904 110 Q HN 0.600 nan 8.270 nan 0.000 0.422 111 N N 0.903 119.613 118.700 0.017 0.000 2.279 111 N HA 0.040 4.781 4.740 0.002 0.000 0.226 111 N C -1.067 174.439 175.510 -0.006 0.000 1.126 111 N CA -0.223 52.828 53.050 0.001 0.000 0.846 111 N CB 0.380 38.868 38.487 0.003 0.000 1.050 111 N HN 0.327 nan 8.380 nan 0.000 0.502 112 E N 0.542 120.739 120.200 -0.005 0.000 2.415 112 E HA -0.078 4.272 4.350 0.002 0.000 0.262 112 E C -0.321 176.313 176.600 0.056 0.000 1.038 112 E CA -0.246 56.154 56.400 0.001 0.000 0.921 112 E CB 0.651 30.346 29.700 -0.008 0.000 0.950 112 E HN 0.232 nan 8.360 nan 0.000 0.438 113 H N 3.288 122.368 119.070 0.016 0.000 2.848 113 H HA 0.018 4.575 4.556 0.002 0.000 0.341 113 H C -1.688 173.674 175.328 0.056 0.000 1.060 113 H CA -1.813 54.277 56.048 0.071 0.000 1.444 113 H CB 1.215 31.074 29.762 0.162 0.000 1.446 113 H HN 0.390 nan 8.280 nan 0.000 0.583 114 P HA -0.190 nan 4.420 nan 0.000 0.217 114 P C 1.698 179.075 177.300 0.127 0.000 1.148 114 P CA 0.841 63.971 63.100 0.050 0.000 0.834 114 P CB 0.292 31.940 31.700 -0.087 0.000 0.783 115 V N -1.809 118.283 119.914 0.297 0.000 2.343 115 V HA -0.220 3.901 4.120 0.002 0.000 0.247 115 V C 2.086 178.031 176.094 -0.247 0.000 1.051 115 V CA 1.753 64.010 62.300 -0.071 0.000 1.036 115 V CB -1.233 30.442 31.823 -0.248 0.000 0.654 115 V HN 0.005 nan 8.190 nan 0.000 0.451 116 F N 0.448 120.276 119.950 -0.202 0.000 2.234 116 F HA 0.056 4.584 4.527 0.001 0.000 0.296 116 F C 2.401 178.108 175.800 -0.155 0.000 1.089 116 F CA 1.020 58.847 58.000 -0.288 0.000 1.343 116 F CB -0.837 37.986 39.000 -0.295 0.000 1.040 116 F HN 0.063 nan 8.300 nan 0.000 0.498 117 A N -0.489 122.382 122.820 0.086 0.000 1.908 117 A HA -0.299 4.022 4.320 0.002 0.000 0.218 117 A C 2.077 179.671 177.584 0.016 0.000 1.181 117 A CA 1.949 54.014 52.037 0.047 0.000 0.627 117 A CB -1.474 17.557 19.000 0.052 0.000 0.818 117 A HN 0.526 nan 8.150 nan 0.000 0.445 118 Y N 0.244 120.487 120.300 -0.095 0.000 2.163 118 Y HA -0.104 4.447 4.550 0.002 0.000 0.288 118 Y C 1.968 177.790 175.900 -0.130 0.000 1.136 118 Y CA 1.887 59.930 58.100 -0.095 0.000 1.147 118 Y CB -0.293 38.115 38.460 -0.086 0.000 0.987 118 Y HN 0.194 nan 8.280 nan 0.000 0.509 119 L N 0.236 121.335 121.223 -0.206 0.000 2.093 119 L HA -0.199 4.142 4.340 0.002 0.000 0.208 119 L C 2.317 179.037 176.870 -0.250 0.000 1.085 119 L CA 1.590 56.205 54.840 -0.376 0.000 0.755 119 L CB -0.464 41.088 42.059 -0.845 0.000 0.904 119 L HN 0.161 nan 8.230 nan 0.000 0.435 120 K N -0.402 119.900 120.400 -0.164 0.000 2.217 120 K HA -0.177 4.144 4.320 0.002 0.000 0.202 120 K C 1.542 178.110 176.600 -0.054 0.000 1.051 120 K CA 1.313 57.604 56.287 0.007 0.000 0.952 120 K CB -0.093 32.449 32.500 0.070 0.000 0.736 120 K HN 0.218 nan 8.250 nan 0.000 0.453 121 D N 1.025 121.347 120.400 -0.130 0.000 2.123 121 D HA -0.105 4.536 4.640 0.002 0.000 0.200 121 D C 1.698 177.875 176.300 -0.206 0.000 0.976 121 D CA 1.103 55.015 54.000 -0.146 0.000 0.831 121 D CB 0.339 41.043 40.800 -0.160 0.000 0.974 121 D HN -0.114 nan 8.370 nan 0.000 0.469 122 K N -0.423 119.780 120.400 -0.328 0.000 2.167 122 K HA 0.099 4.420 4.320 0.002 0.000 0.203 122 K C 0.356 176.812 176.600 -0.239 0.000 1.052 122 K CA 0.497 56.592 56.287 -0.320 0.000 0.956 122 K CB 0.314 32.535 32.500 -0.464 0.000 0.735 122 K HN 0.273 nan 8.250 nan 0.000 0.451 123 L N 2.207 123.314 121.223 -0.192 0.000 2.488 123 L HA 0.200 4.541 4.340 0.002 0.000 0.250 123 L C -1.947 174.818 176.870 -0.175 0.000 1.280 123 L CA -1.175 53.535 54.840 -0.218 0.000 0.929 123 L CB 1.895 43.862 42.059 -0.154 0.000 1.200 123 L HN -0.142 nan 8.230 nan 0.000 0.495 124 P HA -0.091 nan 4.420 nan 0.000 0.230 124 P C -0.568 176.741 177.300 0.015 0.000 1.158 124 P CA 1.064 64.131 63.100 -0.056 0.000 0.769 124 P CB -0.107 31.593 31.700 0.001 0.000 0.807 125 Y N -4.034 116.212 120.300 -0.090 0.000 2.597 125 Y HA 0.774 5.325 4.550 0.002 0.000 0.340 125 Y C -3.277 172.503 175.900 -0.201 0.000 1.097 125 Y CA -3.956 54.065 58.100 -0.132 0.000 1.037 125 Y CB -0.390 37.969 38.460 -0.168 0.000 1.305 125 Y HN -0.383 nan 8.280 nan 0.000 0.463 126 P HA 0.053 nan 4.420 nan 0.000 0.271 126 P C 0.127 177.413 177.300 -0.024 0.000 1.220 126 P CA 0.166 63.188 63.100 -0.129 0.000 0.768 126 P CB 0.416 32.062 31.700 -0.089 0.000 0.848 127 Y N 4.350 124.445 120.300 -0.341 0.000 2.151 127 Y HA -0.284 4.267 4.550 0.002 0.000 0.284 127 Y C 1.827 177.630 175.900 -0.161 0.000 1.166 127 Y CA 2.387 60.317 58.100 -0.284 0.000 1.163 127 Y CB -0.256 37.896 38.460 -0.514 0.000 0.974 127 Y HN 0.404 nan 8.280 nan 0.000 0.511 128 D N -1.781 118.566 120.400 -0.088 0.000 2.323 128 D HA -0.067 4.574 4.640 0.002 0.000 0.209 128 D C -0.087 176.186 176.300 -0.045 0.000 0.973 128 D CA 0.928 54.915 54.000 -0.022 0.000 0.874 128 D CB -0.014 40.922 40.800 0.226 0.000 0.930 128 D HN 0.363 nan 8.370 nan 0.000 0.521 129 D N -0.057 120.296 120.400 -0.078 0.000 2.584 129 D HA 0.156 4.797 4.640 0.002 0.000 0.238 129 D C -2.288 173.900 176.300 -0.186 0.000 1.302 129 D CA -1.474 52.472 54.000 -0.090 0.000 0.884 129 D CB 1.585 42.387 40.800 0.002 0.000 1.456 129 D HN -0.202 nan 8.370 nan 0.000 0.528 130 P HA 0.106 nan 4.420 nan 0.000 0.229 130 P C 0.922 177.768 177.300 -0.757 0.000 1.160 130 P CA 0.621 63.267 63.100 -0.758 0.000 0.777 130 P CB 0.059 30.822 31.700 -1.561 0.000 0.814 131 F N -1.636 118.252 119.950 -0.103 0.000 2.653 131 F HA 0.175 4.703 4.527 0.002 0.000 0.288 131 F C 1.212 177.002 175.800 -0.018 0.000 1.121 131 F CA -0.190 57.764 58.000 -0.077 0.000 1.384 131 F CB -0.399 38.548 39.000 -0.088 0.000 1.115 131 F HN -0.371 nan 8.300 nan 0.000 0.599 132 S N 1.745 117.533 115.700 0.146 0.000 2.562 132 S HA 0.168 4.639 4.470 0.002 0.000 0.281 132 S C 0.495 175.165 174.600 0.116 0.000 1.333 132 S CA -0.238 58.030 58.200 0.113 0.000 1.052 132 S CB 1.709 64.955 63.200 0.078 0.000 0.884 132 S HN 0.174 nan 8.310 nan 0.000 0.506 133 L N 1.938 123.235 121.223 0.124 0.000 2.664 133 L HA 0.640 4.981 4.340 0.002 0.000 0.198 133 L C -0.403 176.576 176.870 0.182 0.000 1.057 133 L CA 0.784 55.725 54.840 0.169 0.000 0.871 133 L CB 0.226 42.394 42.059 0.181 0.000 1.364 133 L HN 0.712 nan 8.230 nan 0.000 0.483 134 M N -1.820 117.854 119.600 0.124 0.000 2.346 134 M HA 0.266 4.747 4.480 0.002 0.000 0.287 134 M C 0.343 176.664 176.300 0.035 0.000 1.100 134 M CA 0.166 55.524 55.300 0.098 0.000 0.950 134 M CB 1.686 34.379 32.600 0.154 0.000 1.815 134 M HN -0.019 nan 8.290 nan 0.000 0.497 135 T N 0.148 114.695 114.554 -0.012 0.000 2.770 135 T HA 0.012 4.363 4.350 0.002 0.000 0.263 135 T C 0.016 174.710 174.700 -0.011 0.000 1.039 135 T CA 1.294 63.381 62.100 -0.021 0.000 1.142 135 T CB -0.104 68.733 68.868 -0.052 0.000 0.868 135 T HN 0.673 nan 8.240 nan 0.000 0.435 136 D N 2.013 122.407 120.400 -0.011 0.000 2.412 136 D HA 0.194 4.835 4.640 0.002 0.000 0.224 136 D C -1.575 174.735 176.300 0.018 0.000 1.093 136 D CA -2.697 51.306 54.000 0.004 0.000 0.850 136 D CB 1.581 42.386 40.800 0.008 0.000 1.046 136 D HN 0.039 nan 8.370 nan 0.000 0.507 137 P HA -0.133 nan 4.420 nan 0.000 0.222 137 P C 0.821 178.101 177.300 -0.033 0.000 1.147 137 P CA 0.696 63.786 63.100 -0.017 0.000 0.790 137 P CB 0.431 32.118 31.700 -0.021 0.000 0.780 138 K N -0.200 120.197 120.400 -0.006 0.000 2.280 138 K HA -0.009 4.312 4.320 0.002 0.000 0.202 138 K C 1.985 178.593 176.600 0.013 0.000 1.047 138 K CA 0.793 57.080 56.287 -0.001 0.000 0.942 138 K CB -0.375 32.140 32.500 0.025 0.000 0.739 138 K HN 0.260 nan 8.250 nan 0.000 0.457 139 L N 0.948 122.205 121.223 0.057 0.000 2.552 139 L HA 0.058 4.399 4.340 0.002 0.000 0.227 139 L C 0.691 177.578 176.870 0.029 0.000 1.146 139 L CA 0.123 55.051 54.840 0.146 0.000 0.858 139 L CB -0.055 42.202 42.059 0.330 0.000 0.969 139 L HN 0.076 nan 8.230 nan 0.000 0.451 140 I N 1.699 122.154 120.570 -0.193 0.000 2.308 140 I HA 0.024 4.195 4.170 0.002 0.000 0.293 140 I C 1.080 176.800 176.117 -0.662 0.000 1.078 140 I CA 0.130 61.001 61.300 -0.717 0.000 1.292 140 I CB 0.727 38.359 38.000 -0.613 0.000 1.423 140 I HN 0.152 nan 8.210 nan 0.000 0.493 141 I N 2.513 122.675 120.570 -0.679 0.000 4.227 141 I HA 0.265 4.436 4.170 0.002 0.000 0.334 141 I C 0.284 176.309 176.117 -0.154 0.000 1.341 141 I CA -0.580 60.563 61.300 -0.261 0.000 1.123 141 I CB 0.044 38.001 38.000 -0.072 0.000 1.097 141 I HN 0.476 nan 8.210 nan 0.000 0.399 142 W N 0.914 122.177 121.300 -0.061 0.000 2.390 142 W HA 0.801 5.462 4.660 0.002 0.000 0.362 142 W C -0.256 176.253 176.519 -0.017 0.000 1.206 142 W CA -1.231 56.082 57.345 -0.055 0.000 1.355 142 W CB 0.252 29.661 29.460 -0.085 0.000 1.278 142 W HN -0.117 nan 8.180 nan 0.000 0.653 143 S N 2.090 117.922 115.700 0.220 0.000 2.572 143 S HA 0.514 4.985 4.470 0.002 0.000 0.274 143 S C -2.581 172.115 174.600 0.161 0.000 1.150 143 S CA -1.289 56.987 58.200 0.128 0.000 0.944 143 S CB 1.027 64.257 63.200 0.050 0.000 1.071 143 S HN 0.410 nan 8.310 nan 0.000 0.479 144 P HA 0.353 nan 4.420 nan 0.000 0.276 144 P C -0.903 176.547 177.300 0.249 0.000 1.261 144 P CA -0.499 62.684 63.100 0.138 0.000 0.800 144 P CB 0.541 32.302 31.700 0.101 0.000 1.066 145 V N 2.046 122.064 119.914 0.173 0.000 2.407 145 V HA 0.412 4.533 4.120 0.002 0.000 0.278 145 V C 0.813 177.032 176.094 0.209 0.000 1.037 145 V CA -0.340 62.110 62.300 0.249 0.000 0.900 145 V CB 0.458 32.316 31.823 0.058 0.000 0.983 145 V HN 0.492 nan 8.190 nan 0.000 0.459 146 R N 2.767 123.424 120.500 0.261 0.000 2.803 146 R HA 0.523 4.864 4.340 0.002 0.000 0.276 146 R C 0.819 177.231 176.300 0.187 0.000 0.978 146 R CA -0.921 55.287 56.100 0.180 0.000 0.939 146 R CB 2.213 32.601 30.300 0.147 0.000 1.179 146 R HN 0.554 nan 8.270 nan 0.000 0.472 147 R N 0.017 120.604 120.500 0.144 0.000 2.152 147 R HA -0.094 4.247 4.340 0.002 0.000 0.232 147 R C 1.394 177.787 176.300 0.155 0.000 1.117 147 R CA 1.747 57.932 56.100 0.142 0.000 0.981 147 R CB -0.031 30.337 30.300 0.114 0.000 0.870 147 R HN 0.574 nan 8.270 nan 0.000 0.451 148 S N 0.100 115.888 115.700 0.146 0.000 2.593 148 S HA 0.024 4.495 4.470 0.002 0.000 0.217 148 S C 0.108 174.803 174.600 0.158 0.000 0.966 148 S CA -0.379 57.906 58.200 0.142 0.000 0.914 148 S CB 0.041 63.304 63.200 0.105 0.000 0.776 148 S HN 0.021 nan 8.310 nan 0.000 0.523 149 D N 2.458 122.970 120.400 0.186 0.000 2.472 149 D HA 0.157 4.798 4.640 0.002 0.000 0.237 149 D C 0.131 176.535 176.300 0.172 0.000 1.141 149 D CA 0.011 54.115 54.000 0.175 0.000 0.875 149 D CB 0.880 41.853 40.800 0.288 0.000 1.192 149 D HN 0.025 nan 8.370 nan 0.000 0.450 150 V N 2.083 122.069 119.914 0.119 0.000 2.617 150 V HA 0.093 4.214 4.120 0.002 0.000 0.304 150 V C 1.349 177.510 176.094 0.111 0.000 1.040 150 V CA 0.649 63.004 62.300 0.092 0.000 1.149 150 V CB 0.987 32.840 31.823 0.051 0.000 0.914 150 V HN 0.753 nan 8.190 nan 0.000 0.487 151 A N 5.182 128.047 122.820 0.075 0.000 1.997 151 A HA 0.222 4.543 4.320 0.002 0.000 0.212 151 A C 0.604 178.357 177.584 0.281 0.000 1.178 151 A CA 0.358 52.543 52.037 0.248 0.000 0.698 151 A CB 0.320 19.441 19.000 0.202 0.000 0.842 151 A HN 0.821 nan 8.150 nan 0.000 0.458 152 W N -0.605 120.371 121.300 -0.539 0.000 2.895 152 W HA 0.218 4.879 4.660 0.002 0.000 0.377 152 W C -1.573 174.336 176.519 -1.017 0.000 1.191 152 W CA -0.877 56.048 57.345 -0.700 0.000 1.179 152 W CB 0.345 29.721 29.460 -0.139 0.000 1.469 152 W HN 0.015 nan 8.180 nan 0.000 0.577 153 N N 1.518 119.622 118.700 -0.993 0.000 2.395 153 N HA 0.055 4.796 4.740 0.002 0.000 0.246 153 N C -0.438 175.013 175.510 -0.099 0.000 1.246 153 N CA 1.109 53.806 53.050 -0.587 0.000 0.879 153 N CB -0.116 38.145 38.487 -0.377 0.000 1.098 153 N HN 0.378 nan 8.380 nan 0.000 0.444 154 F N -1.513 118.371 119.950 -0.109 0.000 3.040 154 F HA -0.223 4.305 4.527 0.001 0.000 0.298 154 F C 0.665 176.460 175.800 -0.008 0.000 0.948 154 F CA 0.449 58.431 58.000 -0.030 0.000 1.022 154 F CB -1.930 37.065 39.000 -0.010 0.000 1.023 154 F HN 0.450 nan 8.300 nan 0.000 0.742 155 E N 0.927 121.169 120.200 0.070 0.000 2.349 155 E HA 0.526 4.877 4.350 0.002 0.000 0.262 155 E C 0.067 176.711 176.600 0.072 0.000 1.088 155 E CA -0.658 55.761 56.400 0.033 0.000 0.899 155 E CB 1.071 30.749 29.700 -0.036 0.000 1.044 155 E HN 0.285 nan 8.360 nan 0.000 0.420 156 K N 1.728 122.064 120.400 -0.106 0.000 2.482 156 K HA 0.448 4.769 4.320 0.002 0.000 0.251 156 K C -1.259 175.213 176.600 -0.212 0.000 0.936 156 K CA -0.544 55.749 56.287 0.009 0.000 0.791 156 K CB 1.439 33.969 32.500 0.051 0.000 1.213 156 K HN 0.290 nan 8.250 nan 0.000 0.428 157 F N 2.424 122.415 119.950 0.067 0.000 2.499 157 F HA 0.323 4.850 4.527 0.001 0.000 0.333 157 F C -0.651 175.155 175.800 0.010 0.000 1.138 157 F CA -1.074 56.922 58.000 -0.007 0.000 0.945 157 F CB 1.429 40.359 39.000 -0.116 0.000 1.181 157 F HN 0.249 nan 8.300 nan 0.000 0.435 158 L N 5.354 126.690 121.223 0.189 0.000 2.282 158 L HA 0.699 5.040 4.340 0.002 0.000 0.288 158 L C -0.990 175.904 176.870 0.041 0.000 1.033 158 L CA -0.481 54.434 54.840 0.125 0.000 0.807 158 L CB 0.729 42.927 42.059 0.231 0.000 1.209 158 L HN 0.422 nan 8.230 nan 0.000 0.423 159 I N 4.322 124.837 120.570 -0.091 0.000 2.474 159 I HA 0.626 4.797 4.170 0.002 0.000 0.294 159 I C 0.830 176.825 176.117 -0.204 0.000 1.005 159 I CA -0.235 60.921 61.300 -0.241 0.000 1.113 159 I CB 1.717 39.324 38.000 -0.655 0.000 1.289 159 I HN 0.682 nan 8.210 nan 0.000 0.436 160 G N 4.738 113.439 108.800 -0.166 0.000 2.599 160 G HA2 0.348 4.309 3.960 0.002 0.000 0.264 160 G HA3 0.348 4.309 3.960 0.002 0.000 0.264 160 G C -1.704 173.154 174.900 -0.069 0.000 1.200 160 G CA -0.907 44.112 45.100 -0.135 0.000 0.896 160 G HN 0.508 nan 8.290 nan 0.000 0.536 161 P HA -0.018 nan 4.420 nan 0.000 0.228 161 P C 0.619 178.010 177.300 0.150 0.000 1.151 161 P CA 1.015 64.149 63.100 0.056 0.000 0.770 161 P CB 0.400 32.106 31.700 0.009 0.000 0.786 162 E N -1.242 119.030 120.200 0.120 0.000 2.476 162 E HA 0.320 4.671 4.350 0.002 0.000 0.196 162 E C 1.261 178.004 176.600 0.238 0.000 1.029 162 E CA 0.452 56.967 56.400 0.192 0.000 0.896 162 E CB -0.321 29.441 29.700 0.103 0.000 1.012 162 E HN 0.190 nan 8.360 nan 0.000 0.475 163 G N 1.176 110.035 108.800 0.098 0.000 2.159 163 G HA2 -0.272 3.689 3.960 0.002 0.000 0.227 163 G HA3 -0.272 3.689 3.960 0.002 0.000 0.227 163 G C -0.039 174.711 174.900 -0.250 0.000 0.986 163 G CA -0.090 44.871 45.100 -0.231 0.000 0.651 163 G HN 0.169 nan 8.290 nan 0.000 0.523 164 E N 1.576 121.694 120.200 -0.137 0.000 2.115 164 E HA 0.570 4.921 4.350 0.002 0.000 0.282 164 E C -2.231 174.294 176.600 -0.125 0.000 0.987 164 E CA -2.340 54.010 56.400 -0.085 0.000 0.797 164 E CB 1.018 30.706 29.700 -0.021 0.000 1.086 164 E HN 0.179 nan 8.360 nan 0.000 0.397 165 P HA -0.004 nan 4.420 nan 0.000 0.265 165 P C -0.558 176.704 177.300 -0.063 0.000 1.193 165 P CA 0.229 63.252 63.100 -0.128 0.000 0.765 165 P CB 0.359 31.982 31.700 -0.129 0.000 0.823 166 F N 3.965 123.798 119.950 -0.195 0.000 2.490 166 F HA 0.361 4.889 4.527 0.002 0.000 0.280 166 F C 0.703 176.330 175.800 -0.287 0.000 1.030 166 F CA 0.569 58.443 58.000 -0.210 0.000 1.367 166 F CB 0.561 39.450 39.000 -0.184 0.000 1.131 166 F HN 0.145 nan 8.300 nan 0.000 0.632 167 R N 0.523 120.745 120.500 -0.462 0.000 2.629 167 R HA 0.372 4.713 4.340 0.002 0.000 0.266 167 R C -1.555 174.351 176.300 -0.657 0.000 1.051 167 R CA -0.819 54.802 56.100 -0.798 0.000 0.895 167 R CB 1.591 31.211 30.300 -1.132 0.000 1.246 167 R HN 0.150 nan 8.270 nan 0.000 0.459 168 R N 3.298 123.316 120.500 -0.804 0.000 2.514 168 R HA 0.400 4.741 4.340 0.002 0.000 0.301 168 R C -1.551 174.231 176.300 -0.863 0.000 0.962 168 R CA -0.396 55.236 56.100 -0.779 0.000 0.882 168 R CB 0.985 30.871 30.300 -0.689 0.000 1.143 168 R HN 0.580 nan 8.270 nan 0.000 0.452 169 Y N 1.169 121.177 120.300 -0.486 0.000 2.446 169 Y HA 0.283 4.835 4.550 0.002 0.000 0.345 169 Y C 0.585 176.355 175.900 -0.218 0.000 0.984 169 Y CA -0.879 56.984 58.100 -0.395 0.000 1.058 169 Y CB 2.170 40.307 38.460 -0.539 0.000 1.220 169 Y HN 0.688 nan 8.280 nan 0.000 0.455 170 S N 2.083 117.825 115.700 0.069 0.000 2.655 170 S HA 0.207 4.678 4.470 0.002 0.000 0.265 170 S C 1.328 176.015 174.600 0.145 0.000 1.240 170 S CA -0.529 57.717 58.200 0.076 0.000 0.986 170 S CB 0.890 64.138 63.200 0.080 0.000 0.985 170 S HN 0.898 nan 8.310 nan 0.000 0.562 171 R N -0.101 120.477 120.500 0.129 0.000 2.185 171 R HA -0.128 4.213 4.340 0.002 0.000 0.247 171 R C 1.480 177.869 176.300 0.150 0.000 1.159 171 R CA 1.997 58.201 56.100 0.173 0.000 0.988 171 R CB -1.732 28.691 30.300 0.204 0.000 0.871 171 R HN 0.803 nan 8.270 nan 0.000 0.458 172 T N -2.977 111.657 114.554 0.133 0.000 3.081 172 T HA 0.102 4.453 4.350 0.002 0.000 0.250 172 T C 0.293 175.057 174.700 0.107 0.000 1.100 172 T CA -0.451 61.706 62.100 0.094 0.000 1.038 172 T CB -0.048 68.860 68.868 0.067 0.000 0.962 172 T HN 0.206 nan 8.240 nan 0.000 0.516 173 F N 3.929 123.901 119.950 0.037 0.000 2.421 173 F HA 0.423 4.950 4.527 0.002 0.000 0.358 173 F C -2.552 173.233 175.800 -0.026 0.000 1.115 173 F CA -2.870 55.150 58.000 0.033 0.000 1.160 173 F CB 0.804 39.872 39.000 0.113 0.000 1.123 173 F HN -0.085 nan 8.300 nan 0.000 0.508 174 P HA 0.019 nan 4.420 nan 0.000 0.264 174 P C 0.615 177.866 177.300 -0.082 0.000 1.193 174 P CA 0.333 63.327 63.100 -0.176 0.000 0.763 174 P CB 0.810 32.359 31.700 -0.252 0.000 0.810 175 T N 2.742 117.259 114.554 -0.062 0.000 2.665 175 T HA -0.211 4.140 4.350 0.002 0.000 0.268 175 T C 1.611 176.265 174.700 -0.076 0.000 1.035 175 T CA 1.348 63.406 62.100 -0.070 0.000 1.151 175 T CB -0.632 68.174 68.868 -0.103 0.000 0.862 175 T HN 0.329 nan 8.240 nan 0.000 0.438 176 I N 1.868 122.392 120.570 -0.077 0.000 2.567 176 I HA -0.080 4.091 4.170 0.002 0.000 0.257 176 I C 1.427 177.515 176.117 -0.049 0.000 1.184 176 I CA 0.959 62.228 61.300 -0.052 0.000 1.451 176 I CB -0.351 37.622 38.000 -0.045 0.000 1.089 176 I HN 0.085 nan 8.210 nan 0.000 0.441 177 N N 0.040 118.686 118.700 -0.091 0.000 2.571 177 N HA 0.038 4.779 4.740 0.002 0.000 0.189 177 N C 1.565 177.147 175.510 0.121 0.000 1.154 177 N CA 0.706 53.712 53.050 -0.073 0.000 0.907 177 N CB -0.243 38.013 38.487 -0.386 0.000 0.977 177 N HN 0.414 nan 8.380 nan 0.000 0.449 178 I N 0.023 120.611 120.570 0.031 0.000 3.059 178 I HA -0.086 4.085 4.170 0.002 0.000 0.270 178 I C 2.158 178.232 176.117 -0.071 0.000 1.238 178 I CA 0.372 61.592 61.300 -0.132 0.000 1.478 178 I CB -0.023 37.728 38.000 -0.415 0.000 1.097 178 I HN 0.170 nan 8.210 nan 0.000 0.455 179 E N 1.951 122.137 120.200 -0.023 0.000 2.070 179 E HA -0.236 4.115 4.350 0.002 0.000 0.197 179 E C -0.560 176.036 176.600 -0.007 0.000 1.004 179 E CA 1.715 58.114 56.400 -0.002 0.000 0.805 179 E CB -0.643 29.110 29.700 0.089 0.000 0.744 179 E HN 0.293 nan 8.360 nan 0.000 0.451 180 P HA -0.155 nan 4.420 nan 0.000 0.216 180 P C 0.569 177.858 177.300 -0.018 0.000 1.150 180 P CA 1.593 64.708 63.100 0.025 0.000 0.843 180 P CB -0.024 31.712 31.700 0.059 0.000 0.787 181 D N -1.076 119.319 120.400 -0.009 0.000 2.149 181 D HA -0.065 4.576 4.640 0.002 0.000 0.201 181 D C 2.007 178.184 176.300 -0.205 0.000 0.972 181 D CA 0.823 54.785 54.000 -0.062 0.000 0.835 181 D CB -0.591 40.287 40.800 0.130 0.000 0.966 181 D HN 0.197 nan 8.370 nan 0.000 0.476 182 I N 1.177 121.620 120.570 -0.212 0.000 2.163 182 I HA -0.280 3.891 4.170 0.002 0.000 0.243 182 I C 2.335 178.238 176.117 -0.356 0.000 1.085 182 I CA 1.210 62.295 61.300 -0.358 0.000 1.347 182 I CB -0.149 37.532 38.000 -0.531 0.000 1.044 182 I HN -0.063 nan 8.210 nan 0.000 0.408 183 K N 0.415 120.672 120.400 -0.239 0.000 2.032 183 K HA -0.251 4.070 4.320 0.002 0.000 0.209 183 K C 2.245 178.775 176.600 -0.116 0.000 1.048 183 K CA 1.585 57.809 56.287 -0.106 0.000 0.927 183 K CB -0.389 32.121 32.500 0.017 0.000 0.712 183 K HN 0.319 nan 8.250 nan 0.000 0.441 184 R N 1.569 121.984 120.500 -0.142 0.000 2.083 184 R HA -0.131 4.210 4.340 0.002 0.000 0.237 184 R C 2.240 178.409 176.300 -0.219 0.000 1.137 184 R CA 1.318 57.321 56.100 -0.161 0.000 0.951 184 R CB -0.353 29.838 30.300 -0.182 0.000 0.851 184 R HN 0.138 nan 8.270 nan 0.000 0.434 185 L N 0.757 121.794 121.223 -0.311 0.000 2.201 185 L HA -0.112 4.229 4.340 0.002 0.000 0.212 185 L C 2.123 178.875 176.870 -0.197 0.000 1.105 185 L CA 0.815 55.465 54.840 -0.318 0.000 0.775 185 L CB -0.158 41.663 42.059 -0.397 0.000 0.913 185 L HN 0.299 nan 8.230 nan 0.000 0.440 186 L N -0.875 120.245 121.223 -0.171 0.000 2.591 186 L HA 0.010 4.351 4.340 0.002 0.000 0.228 186 L C 1.238 178.075 176.870 -0.055 0.000 1.133 186 L CA 0.071 54.849 54.840 -0.103 0.000 0.880 186 L CB -0.303 41.698 42.059 -0.096 0.000 1.033 186 L HN 0.151 nan 8.230 nan 0.000 0.450 187 K N 0.000 120.362 120.400 -0.064 0.000 2.780 187 K HA 0.000 4.321 4.320 0.002 0.000 0.191 187 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 187 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543