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 1zde_1_A DATA FIRST_RESID 3 DATA SEQUENCE AMEKFAEYAL SFGTEILTVE YGPLPIGKIV SEEINCSVYS VDPEGRVYTQ DATA SEQUENCE AIAQWHDRGE QEVLEYELED GSVIRATSDH RFLTTDYQLL AIEEIFARQL DATA SEQUENCE DLLTLEXXXX XXXXXXNHRL PFPLLDAGTI KMVKVIGRRS LGVQRIFDIG DATA SEQUENCE LPQDHNFLLA NGAIAAACFN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.575 177.584 -0.014 0.000 1.274 3 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 3 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 4 M N 2.516 122.105 119.600 -0.018 0.000 2.246 4 M HA 0.104 4.583 4.480 -0.001 0.000 0.350 4 M C 1.082 177.339 176.300 -0.072 0.000 1.406 4 M CA 0.392 55.677 55.300 -0.025 0.000 1.089 4 M CB 0.403 32.998 32.600 -0.008 0.000 1.782 4 M HN 0.839 nan 8.290 nan 0.000 0.457 5 E N 2.746 122.913 120.200 -0.054 0.000 2.072 5 E HA -0.080 4.270 4.350 -0.001 0.000 0.190 5 E C 0.098 176.630 176.600 -0.113 0.000 0.982 5 E CA 0.982 57.342 56.400 -0.067 0.000 0.803 5 E CB 0.227 29.904 29.700 -0.039 0.000 0.755 5 E HN 0.629 nan 8.360 nan 0.000 0.453 6 K N -0.780 119.552 120.400 -0.114 0.000 2.672 6 K HA 0.290 4.609 4.320 -0.001 0.000 0.295 6 K C -1.374 175.192 176.600 -0.057 0.000 1.042 6 K CA -0.739 55.442 56.287 -0.176 0.000 0.869 6 K CB 0.644 33.081 32.500 -0.105 0.000 1.541 6 K HN -0.127 nan 8.250 nan 0.000 0.396 7 F N 0.638 120.465 119.950 -0.204 0.000 2.403 7 F HA 0.543 5.069 4.527 -0.002 0.000 0.326 7 F C 0.864 176.569 175.800 -0.159 0.000 1.081 7 F CA -1.094 56.793 58.000 -0.189 0.000 1.041 7 F CB 1.931 40.754 39.000 -0.296 0.000 1.234 7 F HN 0.738 nan 8.300 nan 0.000 0.503 8 A N 1.355 124.235 122.820 0.100 0.000 2.386 8 A HA 0.157 4.476 4.320 -0.001 0.000 0.248 8 A C -0.137 177.330 177.584 -0.194 0.000 1.082 8 A CA -0.471 51.564 52.037 -0.004 0.000 0.789 8 A CB 0.097 19.124 19.000 0.045 0.000 1.025 8 A HN 0.823 nan 8.150 nan 0.000 0.490 9 E N 1.497 121.587 120.200 -0.183 0.000 2.148 9 E HA 0.175 4.524 4.350 -0.001 0.000 0.308 9 E C -0.945 175.507 176.600 -0.247 0.000 1.278 9 E CA -0.166 56.060 56.400 -0.290 0.000 1.368 9 E CB -0.453 29.167 29.700 -0.134 0.000 1.229 9 E HN 0.585 nan 8.360 nan 0.000 0.494 10 Y N 0.174 120.448 120.300 -0.042 0.000 2.394 10 Y HA 0.408 4.958 4.550 0.001 0.000 0.351 10 Y C 0.297 176.219 175.900 0.037 0.000 1.272 10 Y CA -1.293 56.776 58.100 -0.052 0.000 1.508 10 Y CB 0.469 38.770 38.460 -0.265 0.000 1.369 10 Y HN 0.110 nan 8.280 nan 0.000 0.639 11 A N 1.355 124.457 122.820 0.470 0.000 2.612 11 A HA 0.682 5.002 4.320 -0.001 0.000 0.293 11 A C -1.729 176.180 177.584 0.542 0.000 1.075 11 A CA -1.137 51.185 52.037 0.476 0.000 0.680 11 A CB 0.944 20.098 19.000 0.258 0.000 1.279 11 A HN 0.777 nan 8.150 nan 0.000 0.411 12 L N 0.879 122.376 121.223 0.456 0.000 2.334 12 L HA 0.611 4.950 4.340 -0.001 0.000 0.275 12 L C 0.926 178.003 176.870 0.346 0.000 1.036 12 L CA -0.679 54.362 54.840 0.335 0.000 0.807 12 L CB 1.890 44.119 42.059 0.283 0.000 1.231 12 L HN 0.749 nan 8.230 nan 0.000 0.438 13 S N 0.424 116.300 115.700 0.293 0.000 2.593 13 S HA 0.112 4.581 4.470 -0.001 0.000 0.269 13 S C 1.012 175.860 174.600 0.413 0.000 1.334 13 S CA -0.262 58.134 58.200 0.327 0.000 1.015 13 S CB 0.350 63.693 63.200 0.239 0.000 0.912 13 S HN 0.495 nan 8.310 nan 0.000 0.541 14 F N 3.305 123.479 119.950 0.373 0.000 2.063 14 F HA -0.143 4.383 4.527 -0.002 0.000 0.298 14 F C 2.186 178.036 175.800 0.083 0.000 1.105 14 F CA 2.260 60.429 58.000 0.282 0.000 1.215 14 F CB -0.693 38.488 39.000 0.301 0.000 0.972 14 F HN 0.733 nan 8.300 nan 0.000 0.483 15 G N -1.142 107.920 108.800 0.437 0.000 2.598 15 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.215 15 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.215 15 G C 0.538 175.531 174.900 0.156 0.000 1.131 15 G CA 0.608 45.875 45.100 0.279 0.000 0.785 15 G HN 0.272 nan 8.290 nan 0.000 0.539 16 T N 2.259 116.899 114.554 0.145 0.000 2.792 16 T HA 0.148 4.497 4.350 -0.001 0.000 0.286 16 T C 0.053 174.807 174.700 0.091 0.000 0.970 16 T CA 0.416 62.588 62.100 0.119 0.000 1.187 16 T CB 0.603 69.559 68.868 0.146 0.000 0.915 16 T HN 0.370 nan 8.240 nan 0.000 0.529 17 E N 3.202 123.456 120.200 0.089 0.000 2.259 17 E HA 0.332 4.681 4.350 -0.001 0.000 0.281 17 E C -0.105 176.562 176.600 0.111 0.000 1.027 17 E CA -0.370 56.076 56.400 0.077 0.000 0.838 17 E CB 1.222 30.964 29.700 0.070 0.000 1.066 17 E HN 0.549 nan 8.360 nan 0.000 0.401 18 I N 2.957 123.586 120.570 0.097 0.000 2.437 18 I HA 0.104 4.273 4.170 -0.001 0.000 0.298 18 I C -0.272 175.926 176.117 0.135 0.000 0.984 18 I CA -1.044 60.342 61.300 0.144 0.000 1.214 18 I CB 1.088 39.104 38.000 0.027 0.000 1.365 18 I HN 0.313 nan 8.210 nan 0.000 0.469 19 L N 6.955 128.290 121.223 0.187 0.000 2.363 19 L HA 0.243 4.582 4.340 -0.001 0.000 0.286 19 L C 0.478 177.512 176.870 0.273 0.000 1.106 19 L CA 0.245 55.208 54.840 0.206 0.000 0.859 19 L CB 0.067 42.236 42.059 0.184 0.000 1.223 19 L HN 0.697 nan 8.230 nan 0.000 0.446 20 T N 1.039 115.713 114.554 0.199 0.000 2.909 20 T HA 0.363 4.712 4.350 -0.001 0.000 0.286 20 T C 1.342 176.133 174.700 0.152 0.000 1.002 20 T CA -0.617 61.569 62.100 0.142 0.000 1.074 20 T CB 1.446 70.405 68.868 0.152 0.000 0.984 20 T HN 0.240 nan 8.240 nan 0.000 0.495 21 V N 2.388 122.296 119.914 -0.011 0.000 2.270 21 V HA -0.094 4.025 4.120 -0.001 0.000 0.245 21 V C 2.601 178.660 176.094 -0.059 0.000 1.043 21 V CA 1.937 64.217 62.300 -0.032 0.000 1.014 21 V CB -0.906 30.788 31.823 -0.216 0.000 0.645 21 V HN 0.922 nan 8.190 nan 0.000 0.447 22 E N -1.111 118.971 120.200 -0.196 0.000 2.216 22 E HA -0.091 4.258 4.350 -0.001 0.000 0.192 22 E C 1.477 177.728 176.600 -0.582 0.000 0.988 22 E CA 1.181 57.307 56.400 -0.456 0.000 0.834 22 E CB -0.083 29.170 29.700 -0.745 0.000 0.772 22 E HN 0.833 nan 8.360 nan 0.000 0.479 23 Y N -1.052 119.267 120.300 0.032 0.000 2.527 23 Y HA 0.385 4.935 4.550 -0.001 0.000 0.247 23 Y C 1.158 177.083 175.900 0.042 0.000 1.138 23 Y CA -0.208 57.910 58.100 0.030 0.000 1.228 23 Y CB 0.947 39.418 38.460 0.018 0.000 1.252 23 Y HN 0.075 nan 8.280 nan 0.000 0.531 24 G N 1.297 110.193 108.800 0.161 0.000 2.598 24 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.244 24 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.244 24 G C -2.773 172.211 174.900 0.141 0.000 1.302 24 G CA -1.185 43.998 45.100 0.139 0.000 0.903 24 G HN 0.025 nan 8.290 nan 0.000 0.575 25 P HA 0.490 nan 4.420 nan 0.000 0.264 25 P C -0.399 176.949 177.300 0.079 0.000 1.193 25 P CA 0.196 63.351 63.100 0.091 0.000 0.763 25 P CB 0.743 32.486 31.700 0.071 0.000 0.810 26 L N 6.817 128.077 121.223 0.061 0.000 2.493 26 L HA 0.502 4.841 4.340 -0.001 0.000 0.265 26 L C -2.608 174.254 176.870 -0.013 0.000 0.954 26 L CA -2.349 52.503 54.840 0.020 0.000 0.844 26 L CB 2.344 44.407 42.059 0.006 0.000 1.302 26 L HN 0.184 nan 8.230 nan 0.000 0.405 27 P HA 0.188 nan 4.420 nan 0.000 0.268 27 P C 1.108 178.265 177.300 -0.239 0.000 1.204 27 P CA 0.151 63.210 63.100 -0.069 0.000 0.768 27 P CB 0.669 32.377 31.700 0.014 0.000 0.842 28 I N 2.977 123.400 120.570 -0.245 0.000 2.335 28 I HA -0.207 3.962 4.170 -0.001 0.000 0.251 28 I C 1.896 177.519 176.117 -0.825 0.000 1.129 28 I CA 1.874 62.963 61.300 -0.353 0.000 1.402 28 I CB -0.437 37.467 38.000 -0.161 0.000 1.069 28 I HN 0.471 nan 8.210 nan 0.000 0.424 29 G N 0.556 108.530 108.800 -1.376 0.000 2.422 29 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.218 29 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.218 29 G C 1.723 175.632 174.900 -1.651 0.000 1.146 29 G CA 0.936 44.408 45.100 -2.712 0.000 0.769 29 G HN 0.399 nan 8.290 nan 0.000 0.547 30 K N 0.037 119.866 120.400 -0.952 0.000 2.062 30 K HA 0.096 4.415 4.320 -0.001 0.000 0.205 30 K C 2.469 178.889 176.600 -0.301 0.000 1.051 30 K CA 0.600 56.660 56.287 -0.378 0.000 0.941 30 K CB -0.229 32.171 32.500 -0.168 0.000 0.719 30 K HN 0.327 nan 8.250 nan 0.000 0.440 31 I N 0.877 121.273 120.570 -0.291 0.000 2.163 31 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 31 I C 2.221 178.321 176.117 -0.028 0.000 1.085 31 I CA 1.128 62.353 61.300 -0.125 0.000 1.347 31 I CB -0.142 37.808 38.000 -0.084 0.000 1.044 31 I HN 0.026 nan 8.210 nan 0.000 0.408 32 V N -0.236 119.606 119.914 -0.120 0.000 2.283 32 V HA -0.221 3.898 4.120 -0.001 0.000 0.243 32 V C 2.488 178.574 176.094 -0.013 0.000 1.039 32 V CA 1.966 64.303 62.300 0.061 0.000 1.016 32 V CB -0.431 31.439 31.823 0.078 0.000 0.650 32 V HN 0.344 nan 8.190 nan 0.000 0.449 33 S N -0.236 115.393 115.700 -0.118 0.000 2.387 33 S HA -0.229 4.240 4.470 -0.001 0.000 0.230 33 S C 1.654 176.223 174.600 -0.053 0.000 1.035 33 S CA 1.665 59.862 58.200 -0.004 0.000 1.014 33 S CB -0.260 62.959 63.200 0.031 0.000 0.836 33 S HN 0.707 nan 8.310 nan 0.000 0.466 34 E N 0.242 120.370 120.200 -0.121 0.000 2.476 34 E HA 0.118 4.468 4.350 -0.001 0.000 0.196 34 E C -0.563 175.878 176.600 -0.264 0.000 1.029 34 E CA -0.153 56.156 56.400 -0.152 0.000 0.896 34 E CB 0.191 29.809 29.700 -0.136 0.000 1.012 34 E HN 0.425 nan 8.360 nan 0.000 0.475 35 E N 1.026 121.001 120.200 -0.375 0.000 2.199 35 E HA -0.230 4.119 4.350 -0.001 0.000 0.208 35 E C -0.492 175.662 176.600 -0.744 0.000 1.310 35 E CA 0.224 56.084 56.400 -0.899 0.000 0.709 35 E CB -1.385 27.780 29.700 -0.891 0.000 1.127 35 E HN 0.431 nan 8.360 nan 0.000 0.354 36 I N 1.517 121.906 120.570 -0.302 0.000 2.517 36 I HA 0.006 4.176 4.170 -0.001 0.000 0.285 36 I C 0.988 177.216 176.117 0.184 0.000 1.106 36 I CA 0.046 61.297 61.300 -0.080 0.000 1.402 36 I CB 0.285 38.241 38.000 -0.073 0.000 1.399 36 I HN 0.108 nan 8.210 nan 0.000 0.535 37 N N 7.383 126.172 118.700 0.148 0.000 2.408 37 N HA 0.359 5.098 4.740 -0.001 0.000 0.257 37 N C -0.616 175.043 175.510 0.249 0.000 1.064 37 N CA -0.120 53.101 53.050 0.285 0.000 0.952 37 N CB 1.416 40.007 38.487 0.174 0.000 1.093 37 N HN 0.706 nan 8.380 nan 0.000 0.490 38 C N -0.431 118.996 119.300 0.210 0.000 3.284 38 C HA 0.599 5.058 4.460 -0.001 0.000 0.348 38 C C -0.176 174.820 174.990 0.011 0.000 1.448 38 C CA -0.899 58.195 59.018 0.126 0.000 1.223 38 C CB 1.143 29.018 27.740 0.226 0.000 1.588 38 C HN 0.454 nan 8.230 nan 0.000 0.451 39 S N 0.019 115.679 115.700 -0.066 0.000 2.549 39 S HA 0.861 5.331 4.470 -0.001 0.000 0.297 39 S C 0.004 174.474 174.600 -0.215 0.000 1.115 39 S CA -0.261 57.845 58.200 -0.156 0.000 1.059 39 S CB 1.572 64.654 63.200 -0.196 0.000 1.046 39 S HN 1.653 nan 8.310 nan 0.000 0.506 40 V N 0.555 120.319 119.914 -0.249 0.000 3.166 40 V HA 0.717 4.836 4.120 -0.001 0.000 0.317 40 V C -1.736 174.162 176.094 -0.327 0.000 1.136 40 V CA -0.925 61.256 62.300 -0.199 0.000 1.035 40 V CB 0.782 32.540 31.823 -0.108 0.000 1.110 40 V HN 0.778 nan 8.190 nan 0.000 0.450 41 Y N 0.302 120.575 120.300 -0.046 0.000 2.360 41 Y HA 0.791 5.340 4.550 -0.001 0.000 0.337 41 Y C 0.634 176.437 175.900 -0.162 0.000 1.039 41 Y CA -0.101 57.935 58.100 -0.106 0.000 1.109 41 Y CB 1.982 40.431 38.460 -0.018 0.000 1.201 41 Y HN 0.830 nan 8.280 nan 0.000 0.458 42 S N 1.207 116.755 115.700 -0.255 0.000 2.661 42 S HA 0.759 5.229 4.470 -0.001 0.000 0.285 42 S C -1.091 173.345 174.600 -0.273 0.000 1.138 42 S CA -0.970 57.050 58.200 -0.301 0.000 0.855 42 S CB 1.922 64.833 63.200 -0.482 0.000 1.136 42 S HN 0.497 nan 8.310 nan 0.000 0.484 43 V N 0.032 119.908 119.914 -0.063 0.000 2.604 43 V HA 0.810 4.929 4.120 -0.001 0.000 0.305 43 V C -0.950 175.270 176.094 0.210 0.000 1.043 43 V CA -0.976 61.371 62.300 0.078 0.000 0.888 43 V CB 1.410 33.265 31.823 0.055 0.000 0.995 43 V HN 0.926 nan 8.190 nan 0.000 0.429 44 D N 3.693 124.252 120.400 0.265 0.000 2.432 44 D HA 0.519 5.158 4.640 -0.001 0.000 0.258 44 D C -2.028 174.326 176.300 0.091 0.000 1.146 44 D CA -2.352 51.755 54.000 0.178 0.000 1.015 44 D CB 0.984 41.807 40.800 0.038 0.000 1.107 44 D HN 0.300 nan 8.370 nan 0.000 0.529 45 P HA -0.129 nan 4.420 nan 0.000 0.220 45 P C 0.321 177.623 177.300 0.003 0.000 1.144 45 P CA 1.317 64.441 63.100 0.040 0.000 0.800 45 P CB 0.130 31.847 31.700 0.028 0.000 0.772 46 E N -2.201 117.994 120.200 -0.009 0.000 2.474 46 E HA 0.247 4.596 4.350 -0.001 0.000 0.195 46 E C 1.101 177.685 176.600 -0.026 0.000 1.039 46 E CA 0.342 56.723 56.400 -0.032 0.000 0.881 46 E CB -0.123 29.554 29.700 -0.037 0.000 0.970 46 E HN 0.138 nan 8.360 nan 0.000 0.486 47 G N 2.242 111.046 108.800 0.007 0.000 2.141 47 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.242 47 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.242 47 G C 0.065 174.965 174.900 0.002 0.000 0.982 47 G CA -0.319 44.798 45.100 0.028 0.000 0.662 47 G HN 0.138 nan 8.290 nan 0.000 0.527 48 R N -0.049 120.448 120.500 -0.004 0.000 2.340 48 R HA 0.492 4.832 4.340 -0.001 0.000 0.300 48 R C 0.123 176.406 176.300 -0.028 0.000 1.069 48 R CA -0.513 55.561 56.100 -0.043 0.000 0.984 48 R CB 1.710 31.991 30.300 -0.032 0.000 1.003 48 R HN 0.079 nan 8.270 nan 0.000 0.459 49 V N 5.065 124.796 119.914 -0.305 0.000 2.465 49 V HA 0.318 4.437 4.120 -0.001 0.000 0.279 49 V C -0.430 175.611 176.094 -0.088 0.000 1.045 49 V CA -0.307 61.782 62.300 -0.352 0.000 0.938 49 V CB 0.261 31.479 31.823 -1.007 0.000 0.986 49 V HN 0.760 nan 8.190 nan 0.000 0.467 50 Y N 1.746 121.991 120.300 -0.091 0.000 2.689 50 Y HA 0.845 5.394 4.550 -0.002 0.000 0.333 50 Y C -0.229 175.662 175.900 -0.015 0.000 1.190 50 Y CA -1.073 57.010 58.100 -0.029 0.000 1.063 50 Y CB 1.657 40.085 38.460 -0.053 0.000 1.294 50 Y HN 0.546 nan 8.280 nan 0.000 0.466 51 T N -0.111 114.416 114.554 -0.045 0.000 2.918 51 T HA 0.674 5.023 4.350 -0.001 0.000 0.286 51 T C -1.079 173.547 174.700 -0.123 0.000 1.026 51 T CA -0.717 61.234 62.100 -0.247 0.000 1.031 51 T CB 1.847 70.547 68.868 -0.281 0.000 1.046 51 T HN 1.003 nan 8.240 nan 0.000 0.479 52 Q N 0.968 120.647 119.800 -0.202 0.000 2.377 52 Q HA 0.691 5.030 4.340 -0.001 0.000 0.279 52 Q C -1.301 174.617 176.000 -0.136 0.000 1.049 52 Q CA -1.483 54.259 55.803 -0.101 0.000 0.825 52 Q CB 1.882 30.582 28.738 -0.064 0.000 1.401 52 Q HN 0.946 nan 8.270 nan 0.000 0.404 53 A N 2.854 125.616 122.820 -0.096 0.000 2.371 53 A HA 0.491 4.810 4.320 -0.001 0.000 0.257 53 A C -0.004 177.483 177.584 -0.162 0.000 1.089 53 A CA -0.694 51.286 52.037 -0.094 0.000 0.794 53 A CB 0.143 19.120 19.000 -0.037 0.000 1.029 53 A HN 0.721 nan 8.150 nan 0.000 0.488 54 I N 1.272 121.714 120.570 -0.213 0.000 2.648 54 I HA 0.156 4.325 4.170 -0.001 0.000 0.284 54 I C 1.309 177.079 176.117 -0.578 0.000 1.153 54 I CA 0.386 61.405 61.300 -0.468 0.000 1.426 54 I CB 1.302 38.909 38.000 -0.654 0.000 1.381 54 I HN 0.776 nan 8.210 nan 0.000 0.571 55 A N 5.368 127.808 122.820 -0.633 0.000 2.108 55 A HA 0.228 4.547 4.320 -0.001 0.000 0.206 55 A C 0.621 177.854 177.584 -0.584 0.000 1.212 55 A CA 0.355 52.116 52.037 -0.460 0.000 0.843 55 A CB 0.342 19.196 19.000 -0.244 0.000 0.902 55 A HN 0.771 nan 8.150 nan 0.000 0.477 56 Q N -1.035 118.261 119.800 -0.840 0.000 2.345 56 Q HA 0.361 4.701 4.340 -0.001 0.000 0.275 56 Q C -1.870 173.642 176.000 -0.813 0.000 1.063 56 Q CA -0.440 54.999 55.803 -0.607 0.000 0.819 56 Q CB 2.030 30.472 28.738 -0.494 0.000 1.356 56 Q HN 0.571 nan 8.270 nan 0.000 0.418 57 W N 2.578 123.745 121.300 -0.222 0.000 2.424 57 W HA 0.368 5.026 4.660 -0.003 0.000 0.318 57 W C -0.572 175.987 176.519 0.066 0.000 1.016 57 W CA -0.511 56.766 57.345 -0.114 0.000 1.268 57 W CB 1.145 30.581 29.460 -0.040 0.000 1.297 57 W HN 0.642 nan 8.180 nan 0.000 0.428 58 H N 1.878 121.087 119.070 0.233 0.000 2.587 58 H HA 0.074 4.631 4.556 0.001 0.000 0.325 58 H C -0.325 175.147 175.328 0.241 0.000 1.012 58 H CA -0.735 55.430 56.048 0.195 0.000 1.213 58 H CB 2.069 31.902 29.762 0.118 0.000 1.431 58 H HN 0.148 nan 8.280 nan 0.000 0.492 59 D N 2.853 123.450 120.400 0.328 0.000 2.316 59 D HA 0.022 4.662 4.640 -0.001 0.000 0.245 59 D C 0.625 176.912 176.300 -0.022 0.000 1.171 59 D CA -0.315 53.787 54.000 0.171 0.000 0.856 59 D CB 0.798 41.711 40.800 0.189 0.000 1.090 59 D HN 0.516 nan 8.370 nan 0.000 0.476 60 R N 2.697 123.090 120.500 -0.179 0.000 2.334 60 R HA 0.234 4.573 4.340 -0.001 0.000 0.220 60 R C 1.315 177.530 176.300 -0.143 0.000 0.917 60 R CA 0.384 56.415 56.100 -0.116 0.000 1.073 60 R CB -0.085 30.179 30.300 -0.059 0.000 1.056 60 R HN 0.758 nan 8.270 nan 0.000 0.506 61 G N 1.996 110.674 108.800 -0.203 0.000 2.520 61 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.248 61 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.248 61 G C -0.610 174.206 174.900 -0.141 0.000 1.161 61 G CA 0.166 45.188 45.100 -0.130 0.000 0.946 61 G HN 0.385 nan 8.290 nan 0.000 0.565 62 E N -0.186 119.973 120.200 -0.068 0.000 2.430 62 E HA 0.675 5.024 4.350 -0.001 0.000 0.279 62 E C -0.470 176.126 176.600 -0.007 0.000 1.003 62 E CA -0.278 56.101 56.400 -0.035 0.000 0.801 62 E CB 1.888 31.581 29.700 -0.012 0.000 1.313 62 E HN 1.568 nan 8.360 nan 0.000 0.459 63 Q N -0.307 119.502 119.800 0.014 0.000 3.077 63 Q HA 0.238 4.578 4.340 -0.001 0.000 0.317 63 Q C -1.398 174.625 176.000 0.038 0.000 0.864 63 Q CA -1.112 54.705 55.803 0.025 0.000 0.808 63 Q CB 0.555 29.310 28.738 0.028 0.000 1.532 63 Q HN 0.412 nan 8.270 nan 0.000 0.474 64 E N 0.981 121.202 120.200 0.036 0.000 2.415 64 E HA 0.297 4.647 4.350 -0.001 0.000 0.263 64 E C -0.092 176.540 176.600 0.054 0.000 0.995 64 E CA 0.270 56.692 56.400 0.036 0.000 0.915 64 E CB 1.295 31.012 29.700 0.028 0.000 0.951 64 E HN 0.479 nan 8.360 nan 0.000 0.449 65 V N 0.539 120.484 119.914 0.052 0.000 3.040 65 V HA 0.648 4.768 4.120 -0.001 0.000 0.312 65 V C -0.448 175.662 176.094 0.027 0.000 1.115 65 V CA -1.107 61.238 62.300 0.074 0.000 0.998 65 V CB 1.806 33.693 31.823 0.105 0.000 1.042 65 V HN 0.478 nan 8.190 nan 0.000 0.433 66 L N 1.478 122.713 121.223 0.019 0.000 2.333 66 L HA 0.671 5.011 4.340 -0.001 0.000 0.269 66 L C -0.202 176.597 176.870 -0.119 0.000 1.010 66 L CA -0.444 54.318 54.840 -0.130 0.000 0.818 66 L CB 2.058 43.924 42.059 -0.322 0.000 1.306 66 L HN 0.896 nan 8.230 nan 0.000 0.430 67 E N 1.388 121.466 120.200 -0.204 0.000 2.092 67 E HA 0.295 4.645 4.350 -0.001 0.000 0.271 67 E C -1.637 174.814 176.600 -0.249 0.000 0.919 67 E CA -0.567 55.759 56.400 -0.124 0.000 0.760 67 E CB 0.768 30.420 29.700 -0.080 0.000 1.106 67 E HN 0.339 nan 8.360 nan 0.000 0.408 68 Y N 2.326 122.533 120.300 -0.154 0.000 2.308 68 Y HA 0.189 4.738 4.550 -0.002 0.000 0.329 68 Y C 0.491 176.282 175.900 -0.181 0.000 1.111 68 Y CA -0.378 57.589 58.100 -0.223 0.000 1.179 68 Y CB 1.202 39.505 38.460 -0.261 0.000 1.201 68 Y HN 0.512 nan 8.280 nan 0.000 0.483 69 E N 3.903 124.076 120.200 -0.046 0.000 2.166 69 E HA 0.448 4.797 4.350 -0.001 0.000 0.275 69 E C -1.228 175.358 176.600 -0.023 0.000 0.941 69 E CA -0.474 55.901 56.400 -0.040 0.000 0.784 69 E CB 0.821 30.490 29.700 -0.052 0.000 1.115 69 E HN 0.608 nan 8.360 nan 0.000 0.399 70 L N 3.168 124.373 121.223 -0.031 0.000 2.431 70 L HA 0.233 4.573 4.340 -0.001 0.000 0.260 70 L C 1.755 178.617 176.870 -0.013 0.000 1.098 70 L CA -0.374 54.448 54.840 -0.031 0.000 0.800 70 L CB 0.914 42.939 42.059 -0.058 0.000 1.210 70 L HN 0.755 nan 8.230 nan 0.000 0.465 71 E N 0.305 120.501 120.200 -0.008 0.000 2.265 71 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 71 E C 0.447 177.044 176.600 -0.006 0.000 0.996 71 E CA 1.486 57.885 56.400 -0.001 0.000 0.832 71 E CB -0.124 29.576 29.700 0.000 0.000 0.756 71 E HN 0.789 nan 8.360 nan 0.000 0.491 72 D N -0.610 119.783 120.400 -0.013 0.000 2.342 72 D HA 0.128 4.767 4.640 -0.001 0.000 0.221 72 D C 1.302 177.595 176.300 -0.011 0.000 1.101 72 D CA 0.428 54.421 54.000 -0.011 0.000 0.837 72 D CB 0.482 41.273 40.800 -0.014 0.000 0.938 72 D HN 0.347 nan 8.370 nan 0.000 0.508 73 G N 0.190 108.983 108.800 -0.012 0.000 2.225 73 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.254 73 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.254 73 G C 0.525 175.416 174.900 -0.014 0.000 0.988 73 G CA 0.409 45.502 45.100 -0.012 0.000 0.625 73 G HN 0.801 nan 8.290 nan 0.000 0.527 74 S N -0.476 115.213 115.700 -0.018 0.000 2.624 74 S HA 0.791 5.260 4.470 -0.001 0.000 0.263 74 S C 0.364 174.948 174.600 -0.027 0.000 1.287 74 S CA 0.150 58.339 58.200 -0.018 0.000 0.990 74 S CB 2.149 65.336 63.200 -0.020 0.000 0.950 74 S HN 1.909 nan 8.310 nan 0.000 0.561 75 V N -1.923 117.977 119.914 -0.023 0.000 3.040 75 V HA 0.735 4.854 4.120 -0.001 0.000 0.312 75 V C -0.929 175.147 176.094 -0.030 0.000 1.115 75 V CA -1.162 61.123 62.300 -0.025 0.000 0.998 75 V CB 1.382 33.198 31.823 -0.012 0.000 1.042 75 V HN 0.941 nan 8.190 nan 0.000 0.433 76 I N 2.412 122.961 120.570 -0.034 0.000 2.411 76 I HA 0.542 4.712 4.170 -0.001 0.000 0.284 76 I C -0.115 176.040 176.117 0.063 0.000 1.012 76 I CA -0.507 60.763 61.300 -0.051 0.000 1.119 76 I CB 1.775 39.598 38.000 -0.295 0.000 1.261 76 I HN 0.610 nan 8.210 nan 0.000 0.448 77 R N 5.497 126.048 120.500 0.085 0.000 2.215 77 R HA 0.801 5.140 4.340 -0.001 0.000 0.337 77 R C -0.500 175.898 176.300 0.163 0.000 1.010 77 R CA -0.215 55.956 56.100 0.118 0.000 0.871 77 R CB 1.516 31.881 30.300 0.108 0.000 1.134 77 R HN 0.749 nan 8.270 nan 0.000 0.477 78 A N 1.270 124.215 122.820 0.209 0.000 2.493 78 A HA 0.469 4.789 4.320 -0.001 0.000 0.300 78 A C -0.512 177.243 177.584 0.285 0.000 1.152 78 A CA -0.885 51.304 52.037 0.252 0.000 0.643 78 A CB 1.003 20.148 19.000 0.242 0.000 1.316 78 A HN 0.552 nan 8.150 nan 0.000 0.469 79 T N -0.714 114.028 114.554 0.313 0.000 2.898 79 T HA 0.408 4.757 4.350 -0.001 0.000 0.301 79 T C 1.323 176.206 174.700 0.305 0.000 1.049 79 T CA 0.409 62.670 62.100 0.269 0.000 1.095 79 T CB 0.888 69.906 68.868 0.250 0.000 0.976 79 T HN 1.740 nan 8.240 nan 0.000 0.539 80 S N 0.417 116.277 115.700 0.268 0.000 2.442 80 S HA -0.130 4.339 4.470 -0.001 0.000 0.236 80 S C 1.025 175.732 174.600 0.179 0.000 1.007 80 S CA 0.828 59.203 58.200 0.292 0.000 0.965 80 S CB -0.627 62.723 63.200 0.250 0.000 0.773 80 S HN 0.911 nan 8.310 nan 0.000 0.504 81 D N -0.566 119.933 120.400 0.166 0.000 2.342 81 D HA 0.063 4.702 4.640 -0.001 0.000 0.221 81 D C 0.288 176.635 176.300 0.079 0.000 1.101 81 D CA -0.412 53.653 54.000 0.107 0.000 0.837 81 D CB -0.824 40.038 40.800 0.105 0.000 0.938 81 D HN 0.431 nan 8.370 nan 0.000 0.508 82 H N 1.738 120.834 119.070 0.044 0.000 2.848 82 H HA 0.242 4.797 4.556 -0.001 0.000 0.317 82 H C -0.001 175.118 175.328 -0.348 0.000 1.046 82 H CA 0.038 55.975 56.048 -0.185 0.000 1.470 82 H CB 0.591 30.385 29.762 0.054 0.000 1.483 82 H HN -0.004 nan 8.280 nan 0.000 0.548 83 R N 3.789 123.791 120.500 -0.829 0.000 2.459 83 R HA 0.324 4.663 4.340 -0.001 0.000 0.281 83 R C -0.723 175.261 176.300 -0.526 0.000 1.050 83 R CA -0.218 55.569 56.100 -0.522 0.000 1.055 83 R CB 0.816 30.691 30.300 -0.709 0.000 1.045 83 R HN 0.325 nan 8.270 nan 0.000 0.495 84 F N 0.901 120.718 119.950 -0.221 0.000 2.613 84 F HA 0.290 4.816 4.527 -0.001 0.000 0.310 84 F C -0.541 175.169 175.800 -0.151 0.000 1.085 84 F CA -1.091 56.799 58.000 -0.184 0.000 0.945 84 F CB 1.182 40.067 39.000 -0.191 0.000 1.298 84 F HN 0.214 nan 8.300 nan 0.000 0.455 85 L N 2.536 123.775 121.223 0.026 0.000 2.360 85 L HA 0.435 4.774 4.340 -0.001 0.000 0.276 85 L C 0.449 177.290 176.870 -0.048 0.000 1.121 85 L CA 0.263 55.090 54.840 -0.021 0.000 0.845 85 L CB 0.381 42.417 42.059 -0.038 0.000 1.143 85 L HN 0.786 nan 8.230 nan 0.000 0.452 86 T N -0.214 114.294 114.554 -0.078 0.000 2.884 86 T HA 0.300 4.649 4.350 -0.001 0.000 0.277 86 T C 1.197 175.758 174.700 -0.232 0.000 0.976 86 T CA 0.051 62.086 62.100 -0.109 0.000 0.956 86 T CB 0.962 69.791 68.868 -0.065 0.000 1.113 86 T HN 0.700 nan 8.240 nan 0.000 0.554 87 T N -2.017 112.411 114.554 -0.210 0.000 3.113 87 T HA 0.011 4.360 4.350 -0.001 0.000 0.263 87 T C 0.725 175.260 174.700 -0.274 0.000 1.143 87 T CA 0.574 62.491 62.100 -0.305 0.000 1.090 87 T CB -0.359 68.422 68.868 -0.144 0.000 0.922 87 T HN 0.617 nan 8.240 nan 0.000 0.521 88 D N 0.525 120.862 120.400 -0.105 0.000 2.328 88 D HA 0.106 4.745 4.640 -0.001 0.000 0.221 88 D C -0.277 176.180 176.300 0.263 0.000 1.072 88 D CA -0.134 53.933 54.000 0.111 0.000 0.850 88 D CB -0.201 40.643 40.800 0.073 0.000 0.922 88 D HN 0.485 nan 8.370 nan 0.000 0.516 89 Y N 0.202 120.514 120.300 0.020 0.000 3.929 89 Y HA -0.279 4.270 4.550 -0.002 0.000 0.225 89 Y C 0.283 176.203 175.900 0.032 0.000 1.200 89 Y CA 0.343 58.459 58.100 0.026 0.000 1.791 89 Y CB -2.646 35.831 38.460 0.027 0.000 1.561 89 Y HN 0.108 nan 8.280 nan 0.000 0.657 90 Q N 0.272 120.127 119.800 0.091 0.000 2.257 90 Q HA 0.709 5.049 4.340 -0.001 0.000 0.262 90 Q C -0.296 175.725 176.000 0.034 0.000 0.997 90 Q CA -1.108 54.741 55.803 0.077 0.000 0.873 90 Q CB 2.148 30.920 28.738 0.057 0.000 1.312 90 Q HN 0.285 nan 8.270 nan 0.000 0.450 91 L N 3.465 124.709 121.223 0.035 0.000 2.259 91 L HA 0.446 4.785 4.340 -0.001 0.000 0.288 91 L C -0.859 175.942 176.870 -0.114 0.000 1.051 91 L CA -0.197 54.620 54.840 -0.039 0.000 0.824 91 L CB 0.303 42.354 42.059 -0.013 0.000 1.206 91 L HN 0.355 nan 8.230 nan 0.000 0.429 92 L N 2.585 123.743 121.223 -0.108 0.000 2.354 92 L HA 0.682 5.021 4.340 -0.001 0.000 0.264 92 L C 0.391 177.188 176.870 -0.120 0.000 1.008 92 L CA -0.899 53.870 54.840 -0.118 0.000 0.819 92 L CB 1.955 43.982 42.059 -0.054 0.000 1.339 92 L HN 0.562 nan 8.230 nan 0.000 0.420 93 A N 1.345 124.086 122.820 -0.131 0.000 2.531 93 A HA 0.062 4.381 4.320 -0.001 0.000 0.236 93 A C 1.115 178.663 177.584 -0.060 0.000 1.062 93 A CA 0.119 52.103 52.037 -0.089 0.000 0.760 93 A CB 0.006 18.973 19.000 -0.054 0.000 0.995 93 A HN 0.890 nan 8.150 nan 0.000 0.501 94 I N 0.489 121.010 120.570 -0.081 0.000 2.335 94 I HA -0.200 3.969 4.170 -0.001 0.000 0.251 94 I C 2.078 178.014 176.117 -0.303 0.000 1.129 94 I CA 2.136 63.246 61.300 -0.315 0.000 1.402 94 I CB 0.025 37.616 38.000 -0.681 0.000 1.069 94 I HN 0.937 nan 8.210 nan 0.000 0.424 95 E N 1.159 121.290 120.200 -0.115 0.000 2.150 95 E HA -0.305 4.044 4.350 -0.001 0.000 0.193 95 E C 1.990 178.673 176.600 0.137 0.000 0.985 95 E CA 1.698 58.183 56.400 0.141 0.000 0.814 95 E CB -0.171 29.653 29.700 0.207 0.000 0.752 95 E HN 0.641 nan 8.360 nan 0.000 0.466 96 E N -0.098 120.128 120.200 0.043 0.000 2.072 96 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 96 E C 2.085 178.692 176.600 0.012 0.000 0.985 96 E CA 1.283 57.696 56.400 0.022 0.000 0.801 96 E CB -0.197 29.500 29.700 -0.005 0.000 0.750 96 E HN 0.368 nan 8.360 nan 0.000 0.452 97 I N 0.613 121.181 120.570 -0.003 0.000 2.208 97 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 97 I C 2.311 178.458 176.117 0.049 0.000 1.097 97 I CA 0.983 62.278 61.300 -0.009 0.000 1.363 97 I CB -0.359 37.607 38.000 -0.057 0.000 1.051 97 I HN 0.226 nan 8.210 nan 0.000 0.413 98 F N 1.973 121.884 119.950 -0.064 0.000 2.084 98 F HA -0.159 4.367 4.527 -0.002 0.000 0.296 98 F C 2.508 178.316 175.800 0.014 0.000 1.111 98 F CA 1.355 59.356 58.000 0.000 0.000 1.224 98 F CB -0.704 38.355 39.000 0.098 0.000 0.991 98 F HN -0.012 nan 8.300 nan 0.000 0.471 99 A N 0.615 123.333 122.820 -0.170 0.000 1.908 99 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 99 A C 2.263 179.720 177.584 -0.213 0.000 1.181 99 A CA 1.900 53.771 52.037 -0.278 0.000 0.627 99 A CB -0.690 18.264 19.000 -0.077 0.000 0.818 99 A HN 0.525 nan 8.150 nan 0.000 0.445 100 R N -1.413 119.016 120.500 -0.118 0.000 2.334 100 R HA 0.095 4.434 4.340 -0.001 0.000 0.216 100 R C -0.240 176.011 176.300 -0.082 0.000 0.905 100 R CA 0.102 56.150 56.100 -0.086 0.000 1.064 100 R CB 0.269 30.541 30.300 -0.047 0.000 1.046 100 R HN 0.403 nan 8.270 nan 0.000 0.508 101 Q N 0.660 120.401 119.800 -0.098 0.000 2.451 101 Q HA -0.189 4.150 4.340 -0.001 0.000 0.305 101 Q C -0.632 175.348 176.000 -0.034 0.000 1.345 101 Q CA 0.913 56.679 55.803 -0.062 0.000 0.854 101 Q CB -1.893 26.801 28.738 -0.072 0.000 1.162 101 Q HN 0.423 nan 8.270 nan 0.000 0.440 102 L N -0.222 120.984 121.223 -0.028 0.000 2.454 102 L HA 0.364 4.704 4.340 -0.001 0.000 0.256 102 L C 0.740 177.593 176.870 -0.030 0.000 1.136 102 L CA -0.572 54.251 54.840 -0.028 0.000 0.804 102 L CB 0.486 42.527 42.059 -0.029 0.000 1.181 102 L HN -0.073 nan 8.230 nan 0.000 0.469 103 D N 1.277 121.654 120.400 -0.038 0.000 2.233 103 D HA 0.423 5.063 4.640 -0.001 0.000 0.240 103 D C -0.348 175.913 176.300 -0.066 0.000 1.074 103 D CA -0.249 53.723 54.000 -0.046 0.000 0.838 103 D CB 1.674 42.447 40.800 -0.044 0.000 1.124 103 D HN 0.195 nan 8.370 nan 0.000 0.475 104 L N 2.020 123.201 121.223 -0.070 0.000 2.397 104 L HA 0.163 4.502 4.340 -0.001 0.000 0.271 104 L C 0.189 177.009 176.870 -0.083 0.000 1.148 104 L CA -0.708 54.085 54.840 -0.078 0.000 0.825 104 L CB 0.646 42.648 42.059 -0.094 0.000 1.117 104 L HN 0.167 nan 8.230 nan 0.000 0.456 105 L N 3.899 125.060 121.223 -0.104 0.000 2.268 105 L HA 0.324 4.663 4.340 -0.001 0.000 0.289 105 L C 0.282 177.112 176.870 -0.067 0.000 1.064 105 L CA 0.272 55.039 54.840 -0.121 0.000 0.824 105 L CB 0.591 42.513 42.059 -0.229 0.000 1.202 105 L HN 0.694 nan 8.230 nan 0.000 0.433 106 T N 2.421 116.948 114.554 -0.045 0.000 2.918 106 T HA 0.621 4.970 4.350 -0.001 0.000 0.286 106 T C -0.703 173.994 174.700 -0.006 0.000 1.026 106 T CA -0.867 61.219 62.100 -0.023 0.000 1.031 106 T CB 1.563 70.416 68.868 -0.025 0.000 1.046 106 T HN 0.430 nan 8.240 nan 0.000 0.479 107 L N 2.195 123.421 121.223 0.004 0.000 2.295 107 L HA 0.642 4.981 4.340 -0.001 0.000 0.281 107 L C -0.055 176.814 176.870 -0.001 0.000 1.018 107 L CA -0.423 54.428 54.840 0.018 0.000 0.841 107 L CB 0.835 42.919 42.059 0.042 0.000 1.218 107 L HN 0.921 nan 8.230 nan 0.000 0.424 120 H N 1.318 120.402 119.070 0.024 0.000 2.580 120 H HA 0.344 4.899 4.556 -0.001 0.000 0.322 120 H C 0.645 176.002 175.328 0.049 0.000 1.082 120 H CA 0.384 56.457 56.048 0.042 0.000 1.383 120 H CB 1.629 31.419 29.762 0.046 0.000 1.450 120 H HN 0.425 nan 8.280 nan 0.000 0.505 121 R N 1.716 122.337 120.500 0.201 0.000 2.394 121 R HA 0.261 4.600 4.340 -0.001 0.000 0.220 121 R C -0.059 176.402 176.300 0.269 0.000 0.887 121 R CA -0.020 56.159 56.100 0.133 0.000 1.034 121 R CB 1.133 31.450 30.300 0.029 0.000 1.179 121 R HN 0.280 nan 8.270 nan 0.000 0.561 122 L N 2.943 124.353 121.223 0.313 0.000 2.342 122 L HA 0.516 4.855 4.340 -0.001 0.000 0.271 122 L C -2.103 174.888 176.870 0.203 0.000 1.008 122 L CA -1.813 53.245 54.840 0.363 0.000 0.818 122 L CB 1.652 43.917 42.059 0.345 0.000 1.296 122 L HN -0.062 nan 8.230 nan 0.000 0.427 123 P HA 0.497 nan 4.420 nan 0.000 0.279 123 P C -1.306 176.138 177.300 0.240 0.000 1.252 123 P CA -0.202 63.002 63.100 0.173 0.000 0.811 123 P CB 1.249 33.000 31.700 0.085 0.000 1.035 124 F N -2.170 117.842 119.950 0.103 0.000 2.631 124 F HA 0.664 5.190 4.527 -0.001 0.000 0.308 124 F C -3.208 172.639 175.800 0.078 0.000 1.097 124 F CA -3.315 54.731 58.000 0.077 0.000 0.952 124 F CB 0.561 39.603 39.000 0.071 0.000 1.307 124 F HN 0.015 nan 8.300 nan 0.000 0.450 125 P HA 0.092 nan 4.420 nan 0.000 0.271 125 P C 0.755 178.153 177.300 0.163 0.000 1.226 125 P CA -0.139 63.023 63.100 0.103 0.000 0.765 125 P CB 0.974 32.749 31.700 0.125 0.000 0.835 126 L N 5.407 126.645 121.223 0.025 0.000 2.013 126 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 126 L C 1.614 178.602 176.870 0.197 0.000 1.073 126 L CA 2.035 56.931 54.840 0.093 0.000 0.753 126 L CB -1.034 41.070 42.059 0.075 0.000 0.890 126 L HN 0.361 nan 8.230 nan 0.000 0.432 127 L N -0.911 120.409 121.223 0.161 0.000 2.376 127 L HA -0.054 4.285 4.340 -0.001 0.000 0.219 127 L C 0.519 177.469 176.870 0.132 0.000 1.133 127 L CA 0.549 55.474 54.840 0.143 0.000 0.816 127 L CB -0.446 41.687 42.059 0.122 0.000 0.933 127 L HN 0.277 nan 8.230 nan 0.000 0.449 128 D N 0.795 121.292 120.400 0.161 0.000 3.035 128 D HA 0.530 5.169 4.640 -0.001 0.000 0.290 128 D C -0.073 176.312 176.300 0.141 0.000 1.360 128 D CA 0.312 54.390 54.000 0.130 0.000 0.862 128 D CB 0.989 41.855 40.800 0.110 0.000 1.078 128 D HN 0.182 nan 8.370 nan 0.000 0.487 129 A N -0.314 122.589 122.820 0.138 0.000 2.602 129 A HA 0.557 4.876 4.320 -0.001 0.000 0.301 129 A C 0.106 177.698 177.584 0.013 0.000 0.972 129 A CA -0.175 51.850 52.037 -0.020 0.000 0.704 129 A CB 0.516 19.366 19.000 -0.249 0.000 1.264 129 A HN 0.508 nan 8.150 nan 0.000 0.410 130 G N 0.181 108.905 108.800 -0.126 0.000 2.757 130 G HA2 0.300 4.259 3.960 -0.001 0.000 0.686 130 G HA3 0.300 4.259 3.960 -0.001 0.000 0.686 130 G C -0.160 174.743 174.900 0.006 0.000 1.452 130 G CA -0.092 44.979 45.100 -0.050 0.000 0.922 130 G HN 1.946 nan 8.290 nan 0.000 0.588 131 T N 2.361 116.913 114.554 -0.004 0.000 2.782 131 T HA 0.459 4.808 4.350 -0.001 0.000 0.298 131 T C 1.161 175.871 174.700 0.016 0.000 0.944 131 T CA -0.001 62.101 62.100 0.003 0.000 1.001 131 T CB 0.155 69.017 68.868 -0.009 0.000 0.932 131 T HN 0.533 nan 8.240 nan 0.000 0.524 132 I N 4.040 124.627 120.570 0.028 0.000 2.496 132 I HA 0.254 4.423 4.170 -0.001 0.000 0.285 132 I C 0.711 176.833 176.117 0.008 0.000 1.080 132 I CA -0.102 61.214 61.300 0.026 0.000 1.404 132 I CB 0.571 38.596 38.000 0.041 0.000 1.403 132 I HN 0.349 nan 8.210 nan 0.000 0.539 133 K N 6.948 127.346 120.400 -0.004 0.000 2.385 133 K HA 0.648 4.967 4.320 -0.001 0.000 0.248 133 K C -1.121 175.465 176.600 -0.024 0.000 0.955 133 K CA -0.884 55.397 56.287 -0.011 0.000 0.816 133 K CB 2.592 35.084 32.500 -0.013 0.000 1.250 133 K HN 0.491 nan 8.250 nan 0.000 0.434 134 M N 2.638 122.224 119.600 -0.024 0.000 2.044 134 M HA 0.283 4.762 4.480 -0.001 0.000 0.333 134 M C -1.008 175.274 176.300 -0.029 0.000 1.004 134 M CA -0.894 54.386 55.300 -0.033 0.000 0.954 134 M CB 1.402 33.986 32.600 -0.027 0.000 1.468 134 M HN 0.138 nan 8.290 nan 0.000 0.414 135 V N 3.883 123.774 119.914 -0.038 0.000 2.384 135 V HA 0.406 4.526 4.120 -0.001 0.000 0.287 135 V C 0.077 176.148 176.094 -0.037 0.000 1.020 135 V CA -0.847 61.432 62.300 -0.035 0.000 0.850 135 V CB 1.739 33.536 31.823 -0.044 0.000 0.987 135 V HN 0.744 nan 8.190 nan 0.000 0.436 136 K N 2.557 122.947 120.400 -0.018 0.000 2.090 136 K HA 0.646 4.965 4.320 -0.001 0.000 0.249 136 K C -0.830 175.781 176.600 0.019 0.000 0.995 136 K CA -0.681 55.606 56.287 0.000 0.000 0.914 136 K CB 1.941 34.450 32.500 0.015 0.000 1.057 136 K HN 0.433 nan 8.250 nan 0.000 0.462 137 V N 4.102 124.058 119.914 0.070 0.000 2.364 137 V HA 0.096 4.216 4.120 -0.001 0.000 0.272 137 V C 1.058 177.307 176.094 0.258 0.000 1.036 137 V CA -0.218 62.156 62.300 0.123 0.000 0.880 137 V CB 0.635 32.549 31.823 0.152 0.000 0.991 137 V HN 0.707 nan 8.190 nan 0.000 0.460 138 I N 1.856 122.520 120.570 0.156 0.000 3.728 138 I HA 0.653 4.822 4.170 -0.001 0.000 0.307 138 I C 0.764 177.009 176.117 0.214 0.000 1.276 138 I CA 0.422 61.835 61.300 0.189 0.000 1.285 138 I CB 0.261 38.313 38.000 0.087 0.000 1.038 138 I HN 0.640 nan 8.210 nan 0.000 0.445 139 G N 1.671 110.478 108.800 0.010 0.000 2.322 139 G HA2 0.592 4.551 3.960 -0.001 0.000 0.295 139 G HA3 0.592 4.551 3.960 -0.001 0.000 0.295 139 G C -1.609 173.005 174.900 -0.476 0.000 1.369 139 G CA -0.950 44.024 45.100 -0.209 0.000 0.821 139 G HN 0.512 nan 8.290 nan 0.000 0.536 140 R N -1.346 118.848 120.500 -0.511 0.000 2.692 140 R HA 0.862 5.201 4.340 -0.001 0.000 0.269 140 R C -0.685 175.390 176.300 -0.375 0.000 1.030 140 R CA -1.231 54.514 56.100 -0.591 0.000 0.882 140 R CB 1.683 31.328 30.300 -1.092 0.000 1.250 140 R HN 1.011 nan 8.270 nan 0.000 0.465 141 R N -0.238 120.062 120.500 -0.333 0.000 2.739 141 R HA 0.526 4.865 4.340 -0.001 0.000 0.271 141 R C -1.318 174.868 176.300 -0.191 0.000 1.010 141 R CA -1.015 54.962 56.100 -0.204 0.000 0.897 141 R CB 1.985 32.204 30.300 -0.135 0.000 1.236 141 R HN 0.576 nan 8.270 nan 0.000 0.466 142 S N 0.851 116.476 115.700 -0.126 0.000 2.565 142 S HA 0.329 4.799 4.470 -0.001 0.000 0.274 142 S C 0.391 174.955 174.600 -0.060 0.000 1.309 142 S CA -0.817 57.329 58.200 -0.091 0.000 1.043 142 S CB 0.520 63.684 63.200 -0.060 0.000 0.939 142 S HN 0.623 nan 8.310 nan 0.000 0.504 143 L N 4.079 125.279 121.223 -0.039 0.000 2.808 143 L HA 0.356 4.695 4.340 -0.001 0.000 0.246 143 L C 1.347 178.216 176.870 -0.003 0.000 1.153 143 L CA 0.160 54.990 54.840 -0.017 0.000 0.956 143 L CB -0.744 41.315 42.059 -0.000 0.000 1.270 143 L HN 1.067 nan 8.230 nan 0.000 0.528 144 G N 0.558 109.355 108.800 -0.005 0.000 2.598 144 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 144 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 144 G C -0.274 174.636 174.900 0.016 0.000 1.302 144 G CA -0.482 44.620 45.100 0.003 0.000 0.903 144 G HN -0.109 nan 8.290 nan 0.000 0.575 145 V N 2.503 122.427 119.914 0.017 0.000 2.508 145 V HA 0.522 4.641 4.120 -0.001 0.000 0.281 145 V C 0.329 176.444 176.094 0.034 0.000 1.041 145 V CA 0.241 62.556 62.300 0.024 0.000 1.016 145 V CB 1.214 33.047 31.823 0.016 0.000 0.984 145 V HN 0.719 nan 8.190 nan 0.000 0.478 146 Q N 3.575 123.407 119.800 0.053 0.000 2.495 146 Q HA 0.535 4.875 4.340 -0.001 0.000 0.287 146 Q C -0.613 175.443 176.000 0.094 0.000 1.078 146 Q CA -0.934 54.919 55.803 0.084 0.000 0.793 146 Q CB 2.370 31.179 28.738 0.118 0.000 1.459 146 Q HN 0.612 nan 8.270 nan 0.000 0.422 147 R N 1.061 121.655 120.500 0.157 0.000 2.438 147 R HA 0.439 4.778 4.340 -0.001 0.000 0.287 147 R C 0.356 176.695 176.300 0.065 0.000 1.077 147 R CA -0.022 56.139 56.100 0.102 0.000 1.034 147 R CB 0.146 30.640 30.300 0.324 0.000 0.993 147 R HN 0.519 nan 8.270 nan 0.000 0.459 148 I N -0.734 119.669 120.570 -0.279 0.000 2.797 148 I HA 0.714 4.883 4.170 -0.001 0.000 0.307 148 I C -0.818 174.941 176.117 -0.595 0.000 1.033 148 I CA -0.968 60.238 61.300 -0.155 0.000 1.071 148 I CB 1.516 39.522 38.000 0.011 0.000 1.255 148 I HN 0.311 nan 8.210 nan 0.000 0.445 149 F N 0.668 120.707 119.950 0.148 0.000 2.741 149 F HA 0.619 5.147 4.527 0.001 0.000 0.313 149 F C -1.303 174.602 175.800 0.175 0.000 1.153 149 F CA -0.663 57.417 58.000 0.132 0.000 0.931 149 F CB 1.628 40.663 39.000 0.057 0.000 1.335 149 F HN 0.787 nan 8.300 nan 0.000 0.460 150 D N -0.174 120.448 120.400 0.371 0.000 2.622 150 D HA 0.648 5.288 4.640 -0.001 0.000 0.255 150 D C -1.476 174.882 176.300 0.098 0.000 1.246 150 D CA -0.601 53.569 54.000 0.283 0.000 0.795 150 D CB 1.646 42.630 40.800 0.307 0.000 1.369 150 D HN 0.619 nan 8.370 nan 0.000 0.425 151 I N -2.599 117.948 120.570 -0.037 0.000 2.730 151 I HA 0.904 5.073 4.170 -0.001 0.000 0.298 151 I C -0.022 175.930 176.117 -0.275 0.000 1.089 151 I CA -1.274 59.841 61.300 -0.310 0.000 1.041 151 I CB 2.406 40.111 38.000 -0.492 0.000 1.235 151 I HN 0.492 nan 8.210 nan 0.000 0.423 152 G N 5.116 113.657 108.800 -0.431 0.000 2.371 152 G HA2 0.709 4.669 3.960 -0.001 0.000 0.326 152 G HA3 0.709 4.669 3.960 -0.001 0.000 0.326 152 G C -0.974 173.738 174.900 -0.314 0.000 1.127 152 G CA -0.761 44.171 45.100 -0.279 0.000 0.885 152 G HN 0.591 nan 8.290 nan 0.000 0.477 153 L N 2.451 123.550 121.223 -0.206 0.000 2.333 153 L HA 0.446 4.785 4.340 -0.001 0.000 0.269 153 L C -1.226 175.520 176.870 -0.207 0.000 1.010 153 L CA -2.044 52.661 54.840 -0.224 0.000 0.818 153 L CB 3.037 44.989 42.059 -0.178 0.000 1.306 153 L HN 0.392 nan 8.230 nan 0.000 0.430 154 P HA -0.024 nan 4.420 nan 0.000 0.225 154 P C 0.146 177.360 177.300 -0.143 0.000 1.156 154 P CA 0.991 64.011 63.100 -0.132 0.000 0.787 154 P CB 0.745 32.390 31.700 -0.092 0.000 0.802 155 Q N -0.555 119.156 119.800 -0.149 0.000 3.079 155 Q HA 0.176 4.515 4.340 -0.001 0.000 0.210 155 Q C 0.030 175.877 176.000 -0.256 0.000 1.169 155 Q CA -0.733 54.996 55.803 -0.123 0.000 0.315 155 Q CB -0.170 28.597 28.738 0.050 0.000 5.815 155 Q HN -0.002 nan 8.270 nan 0.000 0.311 156 D N 1.497 121.856 120.400 -0.068 0.000 2.399 156 D HA 0.016 4.656 4.640 -0.001 0.000 0.241 156 D C -0.270 175.881 176.300 -0.248 0.000 1.133 156 D CA 0.427 54.355 54.000 -0.120 0.000 0.890 156 D CB 0.470 41.335 40.800 0.108 0.000 1.201 156 D HN 0.341 nan 8.370 nan 0.000 0.432 157 H N 1.795 120.827 119.070 -0.063 0.000 2.794 157 H HA 0.134 4.690 4.556 -0.001 0.000 0.256 157 H C -0.193 175.144 175.328 0.015 0.000 1.637 157 H CA -0.280 55.688 56.048 -0.133 0.000 1.222 157 H CB -0.645 28.802 29.762 -0.526 0.000 1.545 157 H HN 0.382 nan 8.280 nan 0.000 0.518 158 N N 0.248 119.006 118.700 0.096 0.000 2.710 158 N HA 0.423 5.162 4.740 -0.001 0.000 0.257 158 N C -1.268 174.282 175.510 0.066 0.000 1.327 158 N CA -0.935 52.120 53.050 0.008 0.000 0.861 158 N CB 1.615 40.087 38.487 -0.025 0.000 1.532 158 N HN 0.023 nan 8.380 nan 0.000 0.499 159 F N -1.742 118.179 119.950 -0.047 0.000 2.654 159 F HA 0.642 5.167 4.527 -0.002 0.000 0.308 159 F C -1.793 174.007 175.800 -0.001 0.000 1.108 159 F CA -1.351 56.623 58.000 -0.044 0.000 0.957 159 F CB 0.889 39.858 39.000 -0.053 0.000 1.309 159 F HN 0.497 nan 8.300 nan 0.000 0.446 160 L N 3.668 125.029 121.223 0.230 0.000 2.331 160 L HA 0.513 4.853 4.340 -0.001 0.000 0.278 160 L C -0.649 176.364 176.870 0.239 0.000 1.106 160 L CA -0.189 54.744 54.840 0.154 0.000 0.824 160 L CB 0.696 42.839 42.059 0.141 0.000 1.142 160 L HN 0.711 nan 8.230 nan 0.000 0.443 161 L N 4.533 125.846 121.223 0.151 0.000 2.439 161 L HA 0.372 4.711 4.340 -0.001 0.000 0.259 161 L C 1.582 178.521 176.870 0.116 0.000 1.129 161 L CA -0.180 54.764 54.840 0.174 0.000 0.803 161 L CB 0.960 43.105 42.059 0.144 0.000 1.161 161 L HN 0.838 nan 8.230 nan 0.000 0.462 162 A N 1.377 124.260 122.820 0.105 0.000 2.019 162 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 162 A C 1.506 179.114 177.584 0.040 0.000 1.164 162 A CA 1.831 53.910 52.037 0.070 0.000 0.644 162 A CB -0.836 18.205 19.000 0.068 0.000 0.805 162 A HN 0.930 nan 8.150 nan 0.000 0.449 163 N N -1.534 117.189 118.700 0.038 0.000 2.449 163 N HA 0.291 5.031 4.740 -0.001 0.000 0.191 163 N C 0.999 176.512 175.510 0.004 0.000 1.161 163 N CA 1.217 54.275 53.050 0.014 0.000 0.863 163 N CB -0.076 38.413 38.487 0.003 0.000 0.980 163 N HN 0.665 nan 8.380 nan 0.000 0.458 164 G N -1.394 107.415 108.800 0.014 0.000 2.258 164 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.233 164 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.233 164 G C 0.319 175.225 174.900 0.010 0.000 1.006 164 G CA 0.029 45.132 45.100 0.005 0.000 0.620 164 G HN 0.805 nan 8.290 nan 0.000 0.511 165 A N 0.201 123.032 122.820 0.018 0.000 2.445 165 A HA 0.627 4.946 4.320 -0.001 0.000 0.242 165 A C 0.364 177.988 177.584 0.068 0.000 1.075 165 A CA 0.433 52.496 52.037 0.044 0.000 0.777 165 A CB 0.162 19.179 19.000 0.028 0.000 1.013 165 A HN 0.862 nan 8.150 nan 0.000 0.493 166 I N 1.921 122.528 120.570 0.061 0.000 2.328 166 I HA 0.433 4.602 4.170 -0.001 0.000 0.287 166 I C 0.636 176.631 176.117 -0.203 0.000 1.012 166 I CA 0.033 61.294 61.300 -0.065 0.000 1.195 166 I CB 1.298 39.267 38.000 -0.051 0.000 1.350 166 I HN 0.679 nan 8.210 nan 0.000 0.464 167 A N 5.110 127.582 122.820 -0.580 0.000 2.303 167 A HA 0.843 5.162 4.320 -0.001 0.000 0.317 167 A C 0.217 177.289 177.584 -0.854 0.000 1.149 167 A CA -0.510 50.864 52.037 -1.105 0.000 0.822 167 A CB 0.908 19.113 19.000 -1.325 0.000 1.131 167 A HN 0.762 nan 8.150 nan 0.000 0.493 168 A N 0.927 123.371 122.820 -0.627 0.000 2.371 168 A HA 0.616 4.935 4.320 -0.001 0.000 0.257 168 A C 0.722 178.321 177.584 0.025 0.000 1.089 168 A CA 0.342 52.243 52.037 -0.226 0.000 0.794 168 A CB -0.024 18.816 19.000 -0.267 0.000 1.029 168 A HN 1.989 nan 8.150 nan 0.000 0.488 169 A N 0.704 123.696 122.820 0.287 0.000 2.298 169 A HA 0.541 4.860 4.320 -0.001 0.000 0.302 169 A C 0.512 178.350 177.584 0.424 0.000 1.177 169 A CA -0.094 52.216 52.037 0.455 0.000 0.912 169 A CB -0.072 19.148 19.000 0.367 0.000 1.331 169 A HN 1.564 nan 8.150 nan 0.000 0.504 170 C N -0.677 118.789 119.300 0.276 0.000 2.648 170 C HA 0.432 4.891 4.460 -0.001 0.000 0.419 170 C C 0.675 175.705 174.990 0.065 0.000 1.352 170 C CA 0.103 59.237 59.018 0.193 0.000 1.816 170 C CB -1.805 26.016 27.740 0.135 0.000 2.598 170 C HN 0.621 nan 8.230 nan 0.000 0.598 171 F N 3.741 123.670 119.950 -0.036 0.000 2.678 171 F HA 0.244 4.770 4.527 -0.002 0.000 0.305 171 F C 1.317 177.076 175.800 -0.068 0.000 1.090 171 F CA 0.131 58.045 58.000 -0.143 0.000 1.272 171 F CB -0.188 38.706 39.000 -0.178 0.000 1.060 171 F HN 0.790 nan 8.300 nan 0.000 0.576 172 N N 0.000 118.777 118.700 0.128 0.000 1.763 172 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 172 N CA 0.000 53.104 53.050 0.090 0.000 0.885 172 N CB 0.000 38.544 38.487 0.096 0.000 1.341 172 N HN 0.000 nan 8.380 nan 0.000 0.667