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 1ut4_1_B DATA FIRST_RESID -3 DATA SEQUENCE GSHXMGIQET DPLTQLSLPP GFRFYPTDEE LMVQYLCRKA AGYDFSLQLI DATA SEQUENCE AEIDLYKFDP WVLPNKALFG EKEWYFFSPR DXXXXXXXXP NRVAGSGYWK DATA SEQUENCE ATGTDKIIST EGQRVGIKKA LVFYIGKAPK GTKTNWIMHE YRLIEPSXXX DATA SEQUENCE XXXXXDDWVL CRIYKKQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 174.928 174.900 0.047 0.000 0.946 -3 G CA 0.000 45.119 45.100 0.032 0.000 0.502 -2 S N -0.749 114.978 115.700 0.044 0.000 2.579 -2 S HA 0.411 4.881 4.470 -0.000 0.000 0.275 -2 S C 0.429 175.087 174.600 0.097 0.000 1.345 -2 S CA 0.254 58.491 58.200 0.062 0.000 1.031 -2 S CB 0.842 64.066 63.200 0.039 0.000 0.892 -2 S HN 1.089 nan 8.310 nan 0.000 0.529 2 G N 2.297 110.691 108.800 -0.677 0.000 2.606 2 G HA2 0.644 4.604 3.960 -0.000 0.000 0.252 2 G HA3 0.644 4.604 3.960 -0.000 0.000 0.252 2 G C -0.427 174.412 174.900 -0.102 0.000 1.206 2 G CA -0.487 44.437 45.100 -0.293 0.000 0.861 2 G HN 0.624 nan 8.290 nan 0.000 0.561 3 I N 0.036 120.597 120.570 -0.016 0.000 2.342 3 I HA 0.143 4.313 4.170 -0.000 0.000 0.291 3 I C 0.371 176.489 176.117 0.001 0.000 1.010 3 I CA -0.124 61.174 61.300 -0.004 0.000 1.308 3 I CB 1.642 39.652 38.000 0.017 0.000 1.400 3 I HN 0.409 nan 8.210 nan 0.000 0.488 4 Q N 6.493 126.290 119.800 -0.006 0.000 2.390 4 Q HA 0.250 4.590 4.340 -0.000 0.000 0.249 4 Q C -0.929 175.074 176.000 0.006 0.000 0.996 4 Q CA -0.395 55.407 55.803 -0.002 0.000 0.899 4 Q CB 0.736 29.468 28.738 -0.009 0.000 1.216 4 Q HN 0.508 nan 8.270 nan 0.000 0.465 5 E N 1.910 122.118 120.200 0.012 0.000 2.266 5 E HA 0.244 4.594 4.350 -0.000 0.000 0.277 5 E C -0.795 175.814 176.600 0.015 0.000 1.018 5 E CA -0.479 55.931 56.400 0.016 0.000 0.840 5 E CB 1.511 31.224 29.700 0.022 0.000 1.082 5 E HN 0.387 nan 8.360 nan 0.000 0.395 6 T N 2.425 116.989 114.554 0.016 0.000 2.832 6 T HA 0.029 4.379 4.350 -0.000 0.000 0.313 6 T C -0.525 174.185 174.700 0.017 0.000 1.035 6 T CA -0.566 61.542 62.100 0.013 0.000 0.950 6 T CB 0.127 69.001 68.868 0.010 0.000 0.984 6 T HN 0.305 nan 8.240 nan 0.000 0.486 7 D N 5.497 125.905 120.400 0.013 0.000 2.389 7 D HA 0.033 4.672 4.640 -0.000 0.000 0.263 7 D C -1.142 175.153 176.300 -0.008 0.000 1.255 7 D CA -1.850 52.157 54.000 0.011 0.000 0.914 7 D CB 1.337 42.140 40.800 0.005 0.000 1.116 7 D HN 0.202 nan 8.370 nan 0.000 0.502 8 P HA -0.026 nan 4.420 nan 0.000 0.237 8 P C 1.487 178.729 177.300 -0.098 0.000 1.178 8 P CA 0.366 63.450 63.100 -0.027 0.000 0.766 8 P CB 0.453 32.160 31.700 0.012 0.000 0.876 9 L N -0.140 121.002 121.223 -0.136 0.000 2.168 9 L HA -0.015 4.325 4.340 -0.000 0.000 0.203 9 L C 2.626 179.421 176.870 -0.126 0.000 1.078 9 L CA 1.963 56.683 54.840 -0.200 0.000 0.780 9 L CB -1.531 40.378 42.059 -0.251 0.000 0.939 9 L HN 0.044 nan 8.230 nan 0.000 0.451 10 T N -2.353 112.153 114.554 -0.080 0.000 2.995 10 T HA -0.171 4.178 4.350 -0.000 0.000 0.269 10 T C 1.659 176.328 174.700 -0.052 0.000 1.091 10 T CA 0.952 63.018 62.100 -0.057 0.000 1.128 10 T CB -0.269 68.579 68.868 -0.033 0.000 0.891 10 T HN 0.443 nan 8.240 nan 0.000 0.492 11 Q N 1.343 121.113 119.800 -0.049 0.000 2.124 11 Q HA 0.076 4.416 4.340 -0.000 0.000 0.202 11 Q C 2.105 178.072 176.000 -0.055 0.000 0.977 11 Q CA 1.207 56.986 55.803 -0.041 0.000 0.850 11 Q CB -0.800 27.922 28.738 -0.028 0.000 0.901 11 Q HN 0.464 nan 8.270 nan 0.000 0.429 12 L N 0.495 121.671 121.223 -0.079 0.000 2.554 12 L HA 0.080 4.420 4.340 -0.000 0.000 0.226 12 L C 0.118 176.920 176.870 -0.113 0.000 1.137 12 L CA -0.210 54.571 54.840 -0.099 0.000 0.863 12 L CB -0.163 41.815 42.059 -0.134 0.000 0.985 12 L HN 0.080 nan 8.230 nan 0.000 0.451 13 S N 1.153 116.795 115.700 -0.096 0.000 3.484 13 S HA -0.150 4.319 4.470 -0.000 0.000 0.384 13 S C 0.258 174.780 174.600 -0.131 0.000 0.932 13 S CA 0.134 58.279 58.200 -0.093 0.000 1.293 13 S CB -1.407 61.748 63.200 -0.076 0.000 0.919 13 S HN 0.261 nan 8.310 nan 0.000 0.540 14 L N 1.947 123.087 121.223 -0.138 0.000 2.360 14 L HA 0.266 4.606 4.340 -0.000 0.000 0.276 14 L C -1.475 175.345 176.870 -0.083 0.000 1.121 14 L CA -1.722 53.013 54.840 -0.174 0.000 0.845 14 L CB 0.213 42.198 42.059 -0.123 0.000 1.143 14 L HN 0.157 nan 8.230 nan 0.000 0.452 15 P HA 0.170 nan 4.420 nan 0.000 0.269 15 P C -2.453 174.980 177.300 0.220 0.000 1.209 15 P CA -1.038 62.119 63.100 0.096 0.000 0.776 15 P CB -0.173 31.634 31.700 0.179 0.000 0.876 16 P HA 0.101 nan 4.420 nan 0.000 0.267 16 P C 1.007 178.385 177.300 0.130 0.000 1.200 16 P CA 1.049 64.217 63.100 0.113 0.000 0.772 16 P CB 0.156 31.893 31.700 0.063 0.000 0.855 17 G N 0.603 109.448 108.800 0.075 0.000 2.234 17 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.235 17 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.235 17 G C -0.048 174.795 174.900 -0.095 0.000 0.997 17 G CA -0.588 44.494 45.100 -0.029 0.000 0.623 17 G HN 0.405 nan 8.290 nan 0.000 0.514 18 F N 1.865 121.819 119.950 0.007 0.000 2.412 18 F HA 0.742 5.269 4.527 -0.000 0.000 0.348 18 F C 1.205 177.011 175.800 0.011 0.000 1.102 18 F CA 0.007 58.014 58.000 0.010 0.000 1.196 18 F CB 0.960 39.951 39.000 -0.015 0.000 1.144 18 F HN 0.022 nan 8.300 nan 0.000 0.541 19 R N 1.873 122.488 120.500 0.191 0.000 2.808 19 R HA 0.370 4.710 4.340 -0.000 0.000 0.272 19 R C -1.652 174.702 176.300 0.090 0.000 0.995 19 R CA -1.113 55.044 56.100 0.094 0.000 0.917 19 R CB 1.883 32.235 30.300 0.086 0.000 1.217 19 R HN 0.439 nan 8.270 nan 0.000 0.471 20 F N 2.493 122.308 119.950 -0.225 0.000 2.377 20 F HA 0.300 4.827 4.527 -0.000 0.000 0.360 20 F C -1.092 174.433 175.800 -0.458 0.000 1.147 20 F CA -0.562 57.303 58.000 -0.225 0.000 1.170 20 F CB 0.128 39.093 39.000 -0.059 0.000 1.339 20 F HN 0.370 nan 8.300 nan 0.000 0.552 21 Y N 6.250 126.376 120.300 -0.290 0.000 2.747 21 Y HA 0.339 4.888 4.550 -0.000 0.000 0.362 21 Y C -2.045 173.620 175.900 -0.391 0.000 1.026 21 Y CA -2.674 55.244 58.100 -0.304 0.000 1.135 21 Y CB -0.131 38.242 38.460 -0.145 0.000 1.175 21 Y HN 0.409 nan 8.280 nan 0.000 0.643 22 P HA 0.183 nan 4.420 nan 0.000 0.279 22 P C 0.144 177.325 177.300 -0.198 0.000 1.239 22 P CA -0.266 62.559 63.100 -0.457 0.000 0.789 22 P CB 1.489 32.691 31.700 -0.830 0.000 0.933 23 T N -1.086 113.411 114.554 -0.094 0.000 2.813 23 T HA 0.066 4.416 4.350 -0.000 0.000 0.297 23 T C 0.905 175.597 174.700 -0.013 0.000 1.036 23 T CA -0.314 61.773 62.100 -0.023 0.000 1.044 23 T CB 0.317 69.187 68.868 0.003 0.000 0.993 23 T HN 0.233 nan 8.240 nan 0.000 0.535 24 D N -0.097 120.343 120.400 0.066 0.000 2.178 24 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 24 D C 1.847 178.206 176.300 0.098 0.000 0.980 24 D CA 1.340 55.426 54.000 0.143 0.000 0.842 24 D CB -0.187 40.766 40.800 0.256 0.000 0.948 24 D HN 0.892 nan 8.370 nan 0.000 0.472 25 E N 0.675 120.920 120.200 0.075 0.000 2.107 25 E HA -0.156 4.193 4.350 -0.000 0.000 0.191 25 E C 1.604 178.243 176.600 0.066 0.000 0.982 25 E CA 0.720 57.163 56.400 0.072 0.000 0.809 25 E CB 0.161 29.895 29.700 0.055 0.000 0.756 25 E HN 0.277 nan 8.360 nan 0.000 0.459 26 E N 0.500 120.733 120.200 0.054 0.000 2.072 26 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 26 E C 2.246 178.956 176.600 0.184 0.000 0.985 26 E CA 0.909 57.369 56.400 0.101 0.000 0.801 26 E CB -0.012 29.740 29.700 0.087 0.000 0.750 26 E HN 0.310 nan 8.360 nan 0.000 0.452 27 L N 0.268 121.522 121.223 0.052 0.000 2.083 27 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 27 L C 2.483 179.417 176.870 0.106 0.000 1.083 27 L CA 0.687 55.530 54.840 0.005 0.000 0.752 27 L CB -0.267 41.539 42.059 -0.423 0.000 0.899 27 L HN 0.261 nan 8.230 nan 0.000 0.433 28 M N -1.109 118.547 119.600 0.093 0.000 2.123 28 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 28 M C 2.307 178.692 176.300 0.142 0.000 1.069 28 M CA 1.502 56.892 55.300 0.149 0.000 1.133 28 M CB -0.814 31.879 32.600 0.156 0.000 1.356 28 M HN 0.079 nan 8.290 nan 0.000 0.415 29 V N -0.045 119.934 119.914 0.109 0.000 2.379 29 V HA -0.147 3.973 4.120 -0.000 0.000 0.243 29 V C 2.406 178.519 176.094 0.031 0.000 1.035 29 V CA 1.187 63.527 62.300 0.066 0.000 1.035 29 V CB -0.527 31.323 31.823 0.044 0.000 0.673 29 V HN 0.419 nan 8.190 nan 0.000 0.457 30 Q N -1.544 118.284 119.800 0.046 0.000 2.302 30 Q HA 0.016 4.355 4.340 -0.000 0.000 0.202 30 Q C 1.797 177.626 176.000 -0.285 0.000 0.936 30 Q CA 1.294 57.058 55.803 -0.065 0.000 0.886 30 Q CB 0.062 28.787 28.738 -0.022 0.000 0.986 30 Q HN 0.725 nan 8.270 nan 0.000 0.487 31 Y N -0.774 119.627 120.300 0.168 0.000 2.439 31 Y HA -0.004 4.546 4.550 -0.000 0.000 0.281 31 Y C 1.957 178.021 175.900 0.274 0.000 1.145 31 Y CA -0.033 58.202 58.100 0.224 0.000 1.252 31 Y CB -0.389 38.193 38.460 0.205 0.000 1.271 31 Y HN -0.035 nan 8.280 nan 0.000 0.516 32 L N -0.343 121.131 121.223 0.418 0.000 2.005 32 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 32 L C 2.437 179.421 176.870 0.190 0.000 1.072 32 L CA 1.609 56.675 54.840 0.377 0.000 0.744 32 L CB -1.070 41.205 42.059 0.359 0.000 0.895 32 L HN 0.496 nan 8.230 nan 0.000 0.433 33 C N -0.003 119.381 119.300 0.139 0.000 2.453 33 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 33 C C 2.914 177.937 174.990 0.054 0.000 1.262 33 C CA 0.424 59.496 59.018 0.088 0.000 1.718 33 C CB -0.920 26.863 27.740 0.071 0.000 2.031 33 C HN 0.483 nan 8.230 nan 0.000 0.480 34 R N 0.949 121.451 120.500 0.003 0.000 2.193 34 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 34 R C 2.127 178.424 176.300 -0.004 0.000 1.110 34 R CA 0.934 57.030 56.100 -0.007 0.000 0.988 34 R CB -0.725 29.408 30.300 -0.278 0.000 0.871 34 R HN 0.664 nan 8.270 nan 0.000 0.458 35 K N 1.044 121.401 120.400 -0.072 0.000 2.057 35 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 35 K C 1.998 178.519 176.600 -0.131 0.000 1.050 35 K CA 1.286 57.445 56.287 -0.214 0.000 0.935 35 K CB -0.069 32.088 32.500 -0.572 0.000 0.715 35 K HN 0.085 nan 8.250 nan 0.000 0.439 36 A N 0.872 123.670 122.820 -0.037 0.000 1.972 36 A HA -0.070 4.249 4.320 -0.000 0.000 0.219 36 A C 2.192 179.778 177.584 0.005 0.000 1.169 36 A CA 1.751 53.797 52.037 0.015 0.000 0.635 36 A CB -0.626 18.407 19.000 0.055 0.000 0.810 36 A HN 0.483 nan 8.150 nan 0.000 0.446 37 A N -1.865 120.970 122.820 0.026 0.000 2.208 37 A HA 0.403 4.722 4.320 -0.000 0.000 0.209 37 A C 1.783 179.284 177.584 -0.138 0.000 1.161 37 A CA 1.214 53.256 52.037 0.007 0.000 0.782 37 A CB -0.853 18.256 19.000 0.181 0.000 0.816 37 A HN 1.901 nan 8.150 nan 0.000 0.477 38 G N -2.078 106.646 108.800 -0.126 0.000 2.149 38 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.235 38 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.235 38 G C -0.119 174.621 174.900 -0.267 0.000 1.018 38 G CA 0.105 45.093 45.100 -0.186 0.000 0.728 38 G HN 0.410 nan 8.290 nan 0.000 0.508 39 Y N 0.631 120.785 120.300 -0.244 0.000 2.526 39 Y HA 0.247 4.796 4.550 -0.000 0.000 0.330 39 Y C 1.760 177.432 175.900 -0.380 0.000 1.156 39 Y CA 0.422 58.320 58.100 -0.335 0.000 1.419 39 Y CB 0.781 38.924 38.460 -0.528 0.000 1.250 39 Y HN 0.250 nan 8.280 nan 0.000 0.540 40 D N 3.109 123.438 120.400 -0.119 0.000 2.108 40 D HA -0.300 4.340 4.640 -0.000 0.000 0.190 40 D C 1.927 178.187 176.300 -0.068 0.000 0.995 40 D CA 2.311 56.275 54.000 -0.061 0.000 0.834 40 D CB -0.263 40.556 40.800 0.031 0.000 0.967 40 D HN 0.546 nan 8.370 nan 0.000 0.446 41 F N 0.403 120.370 119.950 0.029 0.000 2.202 41 F HA -0.030 4.497 4.527 -0.000 0.000 0.301 41 F C 2.526 178.359 175.800 0.056 0.000 1.082 41 F CA 1.355 59.361 58.000 0.009 0.000 1.313 41 F CB -1.172 37.807 39.000 -0.034 0.000 1.024 41 F HN -0.019 nan 8.300 nan 0.000 0.495 42 S N 0.555 115.881 115.700 -0.623 0.000 2.387 42 S HA -0.062 4.408 4.470 -0.000 0.000 0.226 42 S C 1.903 176.539 174.600 0.060 0.000 1.026 42 S CA 0.800 58.885 58.200 -0.192 0.000 0.972 42 S CB -0.515 62.458 63.200 -0.378 0.000 0.814 42 S HN 0.310 nan 8.310 nan 0.000 0.477 43 L N 1.121 122.300 121.223 -0.073 0.000 2.141 43 L HA 0.128 4.467 4.340 -0.000 0.000 0.209 43 L C 2.388 179.277 176.870 0.033 0.000 1.094 43 L CA 1.643 56.455 54.840 -0.047 0.000 0.763 43 L CB -0.701 41.305 42.059 -0.088 0.000 0.908 43 L HN 0.290 nan 8.230 nan 0.000 0.437 44 Q N -2.067 117.768 119.800 0.058 0.000 2.378 44 Q HA 0.204 4.544 4.340 -0.000 0.000 0.216 44 Q C 1.915 177.973 176.000 0.096 0.000 0.892 44 Q CA 0.464 56.305 55.803 0.063 0.000 0.931 44 Q CB 0.383 29.149 28.738 0.047 0.000 1.086 44 Q HN 0.365 nan 8.270 nan 0.000 0.528 45 L N -0.723 120.587 121.223 0.146 0.000 2.513 45 L HA 0.323 4.663 4.340 -0.000 0.000 0.222 45 L C 0.044 176.997 176.870 0.139 0.000 1.096 45 L CA 0.296 55.232 54.840 0.159 0.000 0.857 45 L CB 0.612 42.751 42.059 0.134 0.000 1.026 45 L HN 0.046 nan 8.230 nan 0.000 0.469 46 I N -0.100 120.528 120.570 0.097 0.000 2.498 46 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 46 I C -0.028 176.138 176.117 0.081 0.000 1.032 46 I CA -0.660 60.601 61.300 -0.064 0.000 1.073 46 I CB 1.990 39.792 38.000 -0.331 0.000 1.251 46 I HN -0.161 nan 8.210 nan 0.000 0.426 47 A N 5.489 128.325 122.820 0.027 0.000 2.401 47 A HA 0.309 4.629 4.320 -0.000 0.000 0.259 47 A C 0.005 177.710 177.584 0.203 0.000 1.103 47 A CA -0.212 51.904 52.037 0.130 0.000 0.789 47 A CB 0.120 19.225 19.000 0.176 0.000 1.035 47 A HN 0.754 nan 8.150 nan 0.000 0.491 48 E N 0.686 120.950 120.200 0.108 0.000 2.289 48 E HA 0.513 4.863 4.350 -0.000 0.000 0.278 48 E C -0.757 175.969 176.600 0.209 0.000 1.032 48 E CA 0.167 56.587 56.400 0.033 0.000 0.854 48 E CB 1.104 30.701 29.700 -0.171 0.000 1.046 48 E HN 0.589 nan 8.360 nan 0.000 0.409 49 I N 1.824 122.584 120.570 0.316 0.000 2.828 49 I HA 0.113 4.283 4.170 -0.000 0.000 0.295 49 I C -1.752 174.551 176.117 0.310 0.000 1.459 49 I CA -0.707 60.749 61.300 0.260 0.000 1.015 49 I CB 2.161 40.216 38.000 0.092 0.000 1.345 49 I HN 0.347 nan 8.210 nan 0.000 0.449 50 D N 6.706 127.285 120.400 0.298 0.000 2.422 50 D HA 0.249 4.889 4.640 -0.000 0.000 0.227 50 D C 0.965 177.412 176.300 0.246 0.000 1.190 50 D CA 0.095 54.250 54.000 0.258 0.000 0.905 50 D CB 0.882 41.784 40.800 0.169 0.000 1.034 50 D HN 0.551 nan 8.370 nan 0.000 0.507 51 L N 3.138 124.461 121.223 0.167 0.000 2.191 51 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 51 L C 1.183 177.992 176.870 -0.102 0.000 1.103 51 L CA 0.906 55.717 54.840 -0.048 0.000 0.769 51 L CB -0.226 41.668 42.059 -0.275 0.000 0.908 51 L HN 0.523 nan 8.230 nan 0.000 0.438 52 Y N -0.870 119.472 120.300 0.069 0.000 2.529 52 Y HA -0.014 4.536 4.550 -0.000 0.000 0.290 52 Y C 2.000 177.861 175.900 -0.064 0.000 1.177 52 Y CA 0.351 58.495 58.100 0.075 0.000 1.305 52 Y CB -0.171 38.342 38.460 0.087 0.000 1.047 52 Y HN 0.013 nan 8.280 nan 0.000 0.522 53 K N -0.341 119.952 120.400 -0.178 0.000 2.404 53 K HA 0.133 4.453 4.320 -0.000 0.000 0.194 53 K C -0.826 175.256 176.600 -0.864 0.000 1.023 53 K CA 0.302 56.237 56.287 -0.586 0.000 1.094 53 K CB 0.277 32.189 32.500 -0.979 0.000 0.841 53 K HN 0.089 nan 8.250 nan 0.000 0.523 54 F N 0.192 120.028 119.950 -0.190 0.000 2.603 54 F HA 0.257 4.784 4.527 -0.000 0.000 0.317 54 F C 0.072 175.557 175.800 -0.525 0.000 1.066 54 F CA -1.456 56.338 58.000 -0.343 0.000 0.941 54 F CB 1.051 39.811 39.000 -0.400 0.000 1.291 54 F HN -0.220 nan 8.300 nan 0.000 0.472 55 D N 3.177 123.229 120.400 -0.580 0.000 2.304 55 D HA 0.173 4.813 4.640 -0.000 0.000 0.250 55 D C -1.667 173.785 176.300 -1.414 0.000 1.107 55 D CA -1.215 52.006 54.000 -1.298 0.000 0.885 55 D CB 1.533 41.150 40.800 -1.971 0.000 1.192 55 D HN 0.144 nan 8.370 nan 0.000 0.436 56 P HA -0.133 nan 4.420 nan 0.000 0.219 56 P C 1.259 177.632 177.300 -1.545 0.000 1.146 56 P CA 1.100 63.417 63.100 -1.306 0.000 0.808 56 P CB -0.125 30.792 31.700 -1.306 0.000 0.779 57 W N -1.114 119.390 121.300 -1.326 0.000 2.800 57 W HA 0.133 4.793 4.660 -0.000 0.000 0.249 57 W C 1.149 177.346 176.519 -0.536 0.000 1.294 57 W CA 0.080 56.856 57.345 -0.948 0.000 1.402 57 W CB -1.762 27.467 29.460 -0.385 0.000 1.126 57 W HN -0.316 nan 8.180 nan 0.000 0.652 58 V N 1.797 121.306 119.914 -0.673 0.000 3.129 58 V HA -0.160 3.960 4.120 -0.000 0.000 0.259 58 V C 2.229 178.004 176.094 -0.532 0.000 1.116 58 V CA 1.070 63.086 62.300 -0.473 0.000 1.127 58 V CB -0.531 31.021 31.823 -0.451 0.000 0.742 58 V HN 0.281 nan 8.190 nan 0.000 0.474 59 L N -0.021 120.820 121.223 -0.637 0.000 2.109 59 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 59 L C -0.014 176.581 176.870 -0.459 0.000 1.086 59 L CA 1.414 55.907 54.840 -0.579 0.000 0.760 59 L CB -1.546 40.185 42.059 -0.547 0.000 0.910 59 L HN 0.339 nan 8.230 nan 0.000 0.437 60 P HA -0.214 nan 4.420 nan 0.000 0.217 60 P C 1.047 178.056 177.300 -0.486 0.000 1.151 60 P CA 1.606 64.018 63.100 -1.147 0.000 0.849 60 P CB -0.300 30.695 31.700 -1.175 0.000 0.787 61 N N -0.145 118.361 118.700 -0.323 0.000 2.396 61 N HA -0.130 4.610 4.740 -0.000 0.000 0.180 61 N C 1.058 176.482 175.510 -0.142 0.000 1.028 61 N CA 1.186 54.130 53.050 -0.177 0.000 0.893 61 N CB -0.476 37.922 38.487 -0.148 0.000 0.967 61 N HN 0.166 nan 8.380 nan 0.000 0.440 62 K N 0.063 120.353 120.400 -0.183 0.000 2.444 62 K HA 0.243 4.563 4.320 -0.000 0.000 0.193 62 K C 0.372 177.047 176.600 0.125 0.000 1.024 62 K CA -0.052 56.170 56.287 -0.107 0.000 1.077 62 K CB 0.597 32.895 32.500 -0.335 0.000 0.833 62 K HN 0.215 nan 8.250 nan 0.000 0.517 63 A N 1.152 124.040 122.820 0.114 0.000 2.327 63 A HA 0.285 4.605 4.320 -0.000 0.000 0.283 63 A C 1.129 178.707 177.584 -0.010 0.000 1.127 63 A CA -0.452 51.581 52.037 -0.007 0.000 0.810 63 A CB 0.392 19.329 19.000 -0.105 0.000 1.066 63 A HN 0.174 nan 8.150 nan 0.000 0.492 64 L N 0.832 122.027 121.223 -0.047 0.000 2.275 64 L HA 0.058 4.398 4.340 -0.000 0.000 0.215 64 L C 0.269 177.296 176.870 0.263 0.000 1.119 64 L CA 1.008 55.913 54.840 0.107 0.000 0.790 64 L CB -0.831 41.323 42.059 0.159 0.000 0.919 64 L HN 0.829 nan 8.230 nan 0.000 0.443 65 F N -2.613 117.353 119.950 0.027 0.000 2.858 65 F HA 0.738 5.265 4.527 -0.000 0.000 0.319 65 F C -0.443 175.441 175.800 0.140 0.000 1.166 65 F CA -0.783 57.252 58.000 0.058 0.000 0.899 65 F CB 0.723 39.706 39.000 -0.029 0.000 1.332 65 F HN -0.200 nan 8.300 nan 0.000 0.461 66 G N 0.690 109.624 108.800 0.225 0.000 2.326 66 G HA2 0.310 4.270 3.960 -0.000 0.000 0.478 66 G HA3 0.310 4.270 3.960 -0.000 0.000 0.478 66 G C -1.135 173.768 174.900 0.005 0.000 1.551 66 G CA -0.240 44.804 45.100 -0.092 0.000 0.946 66 G HN 0.929 nan 8.290 nan 0.000 0.671 67 E N -0.220 119.856 120.200 -0.207 0.000 2.306 67 E HA 0.157 4.506 4.350 -0.000 0.000 0.201 67 E C 1.451 177.938 176.600 -0.188 0.000 0.874 67 E CA 0.405 56.774 56.400 -0.052 0.000 0.972 67 E CB 0.580 30.274 29.700 -0.010 0.000 0.957 67 E HN 0.427 nan 8.360 nan 0.000 0.492 68 K N 0.280 120.377 120.400 -0.504 0.000 2.517 68 K HA 0.242 4.562 4.320 -0.000 0.000 0.210 68 K C -0.260 175.753 176.600 -0.979 0.000 1.166 68 K CA 0.167 56.112 56.287 -0.569 0.000 1.030 68 K CB 1.409 33.785 32.500 -0.207 0.000 0.974 68 K HN -0.023 nan 8.250 nan 0.000 0.585 69 E N 0.265 119.702 120.200 -1.272 0.000 2.367 69 E HA 0.367 4.717 4.350 -0.000 0.000 0.273 69 E C -1.172 174.660 176.600 -1.281 0.000 0.903 69 E CA -0.812 54.985 56.400 -1.004 0.000 0.764 69 E CB 2.056 31.423 29.700 -0.554 0.000 1.252 69 E HN -0.032 nan 8.360 nan 0.000 0.446 70 W N 0.990 122.096 121.300 -0.323 0.000 3.032 70 W HA 0.408 5.068 4.660 -0.000 0.000 0.335 70 W C -1.015 175.024 176.519 -0.800 0.000 1.154 70 W CA -0.704 56.360 57.345 -0.468 0.000 1.204 70 W CB 1.306 30.607 29.460 -0.265 0.000 1.416 70 W HN 0.538 nan 8.180 nan 0.000 0.521 71 Y N 0.881 120.776 120.300 -0.675 0.000 2.446 71 Y HA 0.603 5.153 4.550 -0.000 0.000 0.345 71 Y C -0.478 174.771 175.900 -1.085 0.000 0.984 71 Y CA -0.886 56.828 58.100 -0.644 0.000 1.058 71 Y CB 1.804 39.981 38.460 -0.472 0.000 1.220 71 Y HN 0.088 nan 8.280 nan 0.000 0.455 72 F N 1.080 120.982 119.950 -0.079 0.000 2.643 72 F HA 0.598 5.125 4.527 -0.000 0.000 0.314 72 F C -1.291 174.389 175.800 -0.200 0.000 1.096 72 F CA -1.283 56.646 58.000 -0.118 0.000 0.953 72 F CB 1.391 40.379 39.000 -0.021 0.000 1.345 72 F HN 0.157 nan 8.300 nan 0.000 0.468 73 F N 0.957 121.045 119.950 0.231 0.000 2.436 73 F HA 0.628 5.154 4.527 -0.000 0.000 0.340 73 F C 0.240 176.274 175.800 0.390 0.000 1.113 73 F CA -0.581 57.527 58.000 0.179 0.000 1.022 73 F CB 1.876 40.713 39.000 -0.272 0.000 1.128 73 F HN 0.289 nan 8.300 nan 0.000 0.466 74 S N 3.570 119.737 115.700 0.777 0.000 2.549 74 S HA 0.648 5.117 4.470 -0.000 0.000 0.280 74 S C -2.938 172.017 174.600 0.592 0.000 1.109 74 S CA -1.924 56.674 58.200 0.664 0.000 0.905 74 S CB 1.750 65.198 63.200 0.413 0.000 1.081 74 S HN 0.158 nan 8.310 nan 0.000 0.477 75 P HA 0.184 nan 4.420 nan 0.000 0.267 75 P C -0.851 176.433 177.300 -0.026 0.000 1.205 75 P CA -0.135 62.873 63.100 -0.153 0.000 0.765 75 P CB 0.229 31.805 31.700 -0.206 0.000 0.828 76 R N 2.809 123.266 120.500 -0.070 0.000 2.489 76 R HA 0.085 4.425 4.340 -0.000 0.000 0.287 76 R C 0.388 176.654 176.300 -0.056 0.000 1.053 76 R CA 0.084 56.179 56.100 -0.007 0.000 1.036 76 R CB 0.011 30.314 30.300 0.005 0.000 0.966 76 R HN 0.448 nan 8.270 nan 0.000 0.432 87 N N 0.849 119.599 118.700 0.084 0.000 2.691 87 N HA -0.209 4.531 4.740 -0.000 0.000 0.277 87 N C 0.233 175.819 175.510 0.127 0.000 1.029 87 N CA 0.834 53.949 53.050 0.109 0.000 0.798 87 N CB -0.560 37.799 38.487 -0.214 0.000 0.922 87 N HN 0.448 nan 8.380 nan 0.000 0.562 88 R N 0.490 121.138 120.500 0.247 0.000 2.347 88 R HA 0.239 4.579 4.340 -0.000 0.000 0.304 88 R C 0.035 176.575 176.300 0.400 0.000 1.072 88 R CA -0.429 55.809 56.100 0.231 0.000 0.980 88 R CB 0.670 31.042 30.300 0.119 0.000 0.986 88 R HN 0.029 nan 8.270 nan 0.000 0.448 89 V N 3.441 123.515 119.914 0.268 0.000 2.655 89 V HA 0.276 4.396 4.120 -0.000 0.000 0.300 89 V C 0.249 176.585 176.094 0.403 0.000 1.044 89 V CA 0.385 62.855 62.300 0.285 0.000 1.095 89 V CB 1.159 33.069 31.823 0.145 0.000 0.952 89 V HN 0.914 nan 8.190 nan 0.000 0.485 90 A N 3.943 126.984 122.820 0.368 0.000 2.429 90 A HA 0.755 5.075 4.320 -0.000 0.000 0.289 90 A C 0.441 178.123 177.584 0.163 0.000 1.043 90 A CA 0.176 52.383 52.037 0.284 0.000 0.722 90 A CB 1.126 20.331 19.000 0.342 0.000 1.243 90 A HN 1.903 nan 8.150 nan 0.000 0.415 91 G N 2.003 110.818 108.800 0.024 0.000 2.622 91 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.307 91 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.307 91 G C 1.256 176.192 174.900 0.060 0.000 1.226 91 G CA 1.307 46.388 45.100 -0.032 0.000 0.997 91 G HN 2.282 nan 8.290 nan 0.000 0.551 92 S N 0.845 116.609 115.700 0.106 0.000 2.660 92 S HA 0.594 5.063 4.470 -0.000 0.000 0.227 92 S C 0.892 175.583 174.600 0.153 0.000 0.948 92 S CA 0.826 59.114 58.200 0.147 0.000 0.948 92 S CB 0.211 63.532 63.200 0.202 0.000 0.779 92 S HN 2.168 nan 8.310 nan 0.000 0.487 93 G N 0.379 109.264 108.800 0.141 0.000 2.772 93 G HA2 0.622 4.582 3.960 -0.000 0.000 0.284 93 G HA3 0.622 4.582 3.960 -0.000 0.000 0.284 93 G C -1.725 173.100 174.900 -0.125 0.000 1.217 93 G CA -0.664 44.292 45.100 -0.240 0.000 0.831 93 G HN 0.672 nan 8.290 nan 0.000 0.523 94 Y N -2.985 116.954 120.300 -0.601 0.000 2.558 94 Y HA 0.686 5.236 4.550 -0.000 0.000 0.333 94 Y C -2.034 173.758 175.900 -0.180 0.000 1.125 94 Y CA -2.400 55.587 58.100 -0.187 0.000 1.039 94 Y CB 0.917 39.335 38.460 -0.071 0.000 1.331 94 Y HN 0.550 nan 8.280 nan 0.000 0.456 95 W N 3.237 124.747 121.300 0.350 0.000 2.391 95 W HA 0.622 5.282 4.660 -0.000 0.000 0.311 95 W C -0.217 176.501 176.519 0.332 0.000 1.087 95 W CA -0.611 56.938 57.345 0.340 0.000 1.209 95 W CB 1.820 31.505 29.460 0.375 0.000 1.273 95 W HN 0.507 nan 8.180 nan 0.000 0.482 96 K N 2.846 123.576 120.400 0.550 0.000 2.274 96 K HA 0.689 5.009 4.320 -0.000 0.000 0.262 96 K C -0.131 176.676 176.600 0.345 0.000 0.961 96 K CA -0.708 55.812 56.287 0.389 0.000 0.833 96 K CB 1.127 33.806 32.500 0.298 0.000 1.102 96 K HN 0.555 nan 8.250 nan 0.000 0.436 97 A N 2.817 125.788 122.820 0.252 0.000 2.511 97 A HA 0.205 4.524 4.320 -0.000 0.000 0.242 97 A C -0.001 177.687 177.584 0.173 0.000 1.069 97 A CA 0.405 52.558 52.037 0.193 0.000 0.763 97 A CB 0.460 19.542 19.000 0.135 0.000 1.001 97 A HN 0.724 nan 8.150 nan 0.000 0.498 98 T N 0.869 115.519 114.554 0.161 0.000 2.883 98 T HA 0.660 5.010 4.350 -0.000 0.000 0.301 98 T C 0.413 175.173 174.700 0.101 0.000 1.158 98 T CA 1.190 63.374 62.100 0.140 0.000 1.007 98 T CB 0.864 69.837 68.868 0.175 0.000 1.186 98 T HN 2.674 nan 8.240 nan 0.000 0.499 99 G N 1.961 110.811 108.800 0.083 0.000 2.601 99 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.252 99 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.252 99 G C -0.334 174.590 174.900 0.040 0.000 1.294 99 G CA 0.056 45.191 45.100 0.059 0.000 0.912 99 G HN 1.090 nan 8.290 nan 0.000 0.574 100 T N 1.781 116.349 114.554 0.022 0.000 2.770 100 T HA 0.522 4.872 4.350 -0.000 0.000 0.283 100 T C -0.468 174.226 174.700 -0.009 0.000 0.988 100 T CA -0.315 61.792 62.100 0.011 0.000 0.957 100 T CB 1.285 70.159 68.868 0.010 0.000 0.930 100 T HN 0.559 nan 8.240 nan 0.000 0.443 101 D N 2.877 123.273 120.400 -0.007 0.000 2.455 101 D HA 0.122 4.762 4.640 -0.000 0.000 0.241 101 D C 0.262 176.547 176.300 -0.026 0.000 1.138 101 D CA 0.386 54.371 54.000 -0.024 0.000 0.877 101 D CB 0.727 41.522 40.800 -0.008 0.000 1.187 101 D HN 0.342 nan 8.370 nan 0.000 0.451 102 K N 2.322 122.694 120.400 -0.046 0.000 2.207 102 K HA 0.379 4.699 4.320 -0.000 0.000 0.255 102 K C -0.719 175.874 176.600 -0.011 0.000 0.941 102 K CA -0.724 55.545 56.287 -0.030 0.000 0.825 102 K CB 1.141 33.613 32.500 -0.047 0.000 1.119 102 K HN 0.292 nan 8.250 nan 0.000 0.430 103 I N 5.154 125.730 120.570 0.010 0.000 2.353 103 I HA 0.220 4.390 4.170 -0.000 0.000 0.293 103 I C 0.104 176.248 176.117 0.044 0.000 0.992 103 I CA -0.762 60.555 61.300 0.029 0.000 1.268 103 I CB 1.122 39.140 38.000 0.029 0.000 1.387 103 I HN 0.485 nan 8.210 nan 0.000 0.478 104 I N 5.048 125.659 120.570 0.069 0.000 2.359 104 I HA 0.339 4.508 4.170 -0.000 0.000 0.294 104 I C 0.419 176.582 176.117 0.077 0.000 0.987 104 I CA -0.263 61.091 61.300 0.089 0.000 1.225 104 I CB 1.178 39.266 38.000 0.146 0.000 1.366 104 I HN 0.450 nan 8.210 nan 0.000 0.466 105 S N 3.474 119.212 115.700 0.064 0.000 2.536 105 S HA 0.628 5.098 4.470 -0.000 0.000 0.298 105 S C -0.132 174.498 174.600 0.051 0.000 1.083 105 S CA -0.512 57.720 58.200 0.053 0.000 0.995 105 S CB 2.360 65.585 63.200 0.041 0.000 1.058 105 S HN 0.687 nan 8.310 nan 0.000 0.488 106 T N 1.554 116.135 114.554 0.046 0.000 2.841 106 T HA 0.353 4.702 4.350 -0.000 0.000 0.285 106 T C -0.776 173.942 174.700 0.031 0.000 0.991 106 T CA -0.406 61.718 62.100 0.039 0.000 0.966 106 T CB 0.207 69.100 68.868 0.043 0.000 0.962 106 T HN 0.748 nan 8.240 nan 0.000 0.438 107 E N 2.879 123.094 120.200 0.026 0.000 2.269 107 E HA -0.267 4.083 4.350 -0.000 0.000 0.223 107 E C 0.894 177.507 176.600 0.021 0.000 1.244 107 E CA 0.689 57.102 56.400 0.021 0.000 0.713 107 E CB -1.622 28.089 29.700 0.019 0.000 1.178 107 E HN 1.327 nan 8.360 nan 0.000 0.370 108 G N -0.399 108.415 108.800 0.023 0.000 2.168 108 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.263 108 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.263 108 G C 0.039 174.954 174.900 0.025 0.000 0.977 108 G CA 0.738 45.851 45.100 0.022 0.000 0.659 108 G HN 0.249 nan 8.290 nan 0.000 0.533 109 Q N -0.146 119.671 119.800 0.029 0.000 2.312 109 Q HA 0.522 4.862 4.340 -0.000 0.000 0.263 109 Q C 0.404 176.427 176.000 0.038 0.000 0.995 109 Q CA -0.656 55.166 55.803 0.032 0.000 0.853 109 Q CB 1.206 29.964 28.738 0.032 0.000 1.300 109 Q HN 0.502 nan 8.270 nan 0.000 0.448 110 R N 0.915 121.438 120.500 0.039 0.000 2.267 110 R HA 0.184 4.524 4.340 -0.000 0.000 0.319 110 R C 1.045 177.378 176.300 0.054 0.000 1.067 110 R CA -0.036 56.091 56.100 0.046 0.000 0.936 110 R CB 0.501 30.825 30.300 0.041 0.000 1.006 110 R HN 0.491 nan 8.270 nan 0.000 0.452 111 V N -0.312 119.642 119.914 0.067 0.000 3.484 111 V HA 0.440 4.559 4.120 -0.000 0.000 0.252 111 V C 0.717 176.871 176.094 0.100 0.000 1.282 111 V CA 0.440 62.788 62.300 0.080 0.000 1.104 111 V CB 0.767 32.640 31.823 0.084 0.000 0.868 111 V HN 0.736 nan 8.190 nan 0.000 0.457 112 G N -0.161 108.704 108.800 0.108 0.000 2.684 112 G HA2 0.739 4.699 3.960 -0.000 0.000 0.290 112 G HA3 0.739 4.699 3.960 -0.000 0.000 0.290 112 G C -1.834 173.130 174.900 0.106 0.000 1.425 112 G CA -0.775 44.404 45.100 0.132 0.000 0.822 112 G HN 0.152 nan 8.290 nan 0.000 0.482 113 I N 0.468 121.097 120.570 0.098 0.000 2.465 113 I HA 0.422 4.592 4.170 -0.000 0.000 0.291 113 I C -0.165 175.942 176.117 -0.017 0.000 1.014 113 I CA -0.781 60.544 61.300 0.041 0.000 1.093 113 I CB 2.454 40.474 38.000 0.034 0.000 1.267 113 I HN 0.306 nan 8.210 nan 0.000 0.431 114 K N 6.746 127.073 120.400 -0.122 0.000 2.213 114 K HA 0.447 4.766 4.320 -0.000 0.000 0.270 114 K C -0.962 175.499 176.600 -0.232 0.000 1.002 114 K CA -0.649 55.425 56.287 -0.355 0.000 0.868 114 K CB 1.376 33.553 32.500 -0.539 0.000 1.093 114 K HN 0.559 nan 8.250 nan 0.000 0.454 115 K N 2.931 123.210 120.400 -0.201 0.000 2.345 115 K HA 0.471 4.790 4.320 -0.000 0.000 0.255 115 K C -1.422 175.146 176.600 -0.053 0.000 0.934 115 K CA -0.683 55.554 56.287 -0.083 0.000 0.801 115 K CB 1.801 34.294 32.500 -0.012 0.000 1.137 115 K HN 0.645 nan 8.250 nan 0.000 0.424 116 A N 4.283 127.101 122.820 -0.003 0.000 2.310 116 A HA 0.667 4.986 4.320 -0.000 0.000 0.299 116 A C -1.169 176.522 177.584 0.179 0.000 1.147 116 A CA -0.617 51.492 52.037 0.121 0.000 0.818 116 A CB 0.262 19.326 19.000 0.106 0.000 1.096 116 A HN 0.593 nan 8.150 nan 0.000 0.495 117 L N 1.279 122.649 121.223 0.245 0.000 2.376 117 L HA 0.686 5.026 4.340 -0.000 0.000 0.258 117 L C -0.593 176.580 176.870 0.506 0.000 1.013 117 L CA -0.607 54.440 54.840 0.345 0.000 0.822 117 L CB 2.093 44.357 42.059 0.341 0.000 1.388 117 L HN 0.402 nan 8.230 nan 0.000 0.413 118 V N 0.852 121.106 119.914 0.566 0.000 2.735 118 V HA 0.439 4.559 4.120 -0.000 0.000 0.310 118 V C -1.029 175.270 176.094 0.341 0.000 1.061 118 V CA -0.558 62.013 62.300 0.452 0.000 0.913 118 V CB 2.039 33.994 31.823 0.220 0.000 1.005 118 V HN 0.526 nan 8.190 nan 0.000 0.428 119 F N 4.553 124.345 119.950 -0.262 0.000 2.420 119 F HA 0.597 5.124 4.527 -0.000 0.000 0.352 119 F C -0.670 174.850 175.800 -0.467 0.000 1.108 119 F CA -0.372 57.194 58.000 -0.724 0.000 1.162 119 F CB 0.531 38.820 39.000 -1.185 0.000 1.118 119 F HN 0.398 nan 8.300 nan 0.000 0.510 120 Y N 6.110 125.696 120.300 -1.189 0.000 2.360 120 Y HA 0.485 5.034 4.550 -0.000 0.000 0.337 120 Y C 0.060 175.205 175.900 -1.260 0.000 1.039 120 Y CA -0.850 56.620 58.100 -1.050 0.000 1.109 120 Y CB 1.198 38.905 38.460 -1.254 0.000 1.201 120 Y HN 0.358 nan 8.280 nan 0.000 0.458 121 I N 2.868 123.152 120.570 -0.477 0.000 2.428 121 I HA 0.552 4.721 4.170 -0.000 0.000 0.289 121 I C 0.753 176.811 176.117 -0.099 0.000 1.019 121 I CA 0.477 61.648 61.300 -0.215 0.000 1.351 121 I CB 0.702 38.732 38.000 0.050 0.000 1.412 121 I HN 0.869 nan 8.210 nan 0.000 0.513 122 G N 5.509 114.304 108.800 -0.008 0.000 2.378 122 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.198 122 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.198 122 G C -0.990 174.024 174.900 0.191 0.000 1.223 122 G CA -0.684 44.466 45.100 0.084 0.000 1.088 122 G HN 0.698 nan 8.290 nan 0.000 0.530 123 K N 0.301 120.815 120.400 0.191 0.000 2.376 123 K HA 0.712 5.032 4.320 -0.000 0.000 0.257 123 K C 0.455 177.078 176.600 0.038 0.000 0.939 123 K CA -0.001 56.351 56.287 0.107 0.000 0.809 123 K CB 1.429 33.948 32.500 0.032 0.000 1.121 123 K HN 1.477 nan 8.250 nan 0.000 0.425 124 A N 4.376 126.985 122.820 -0.351 0.000 2.520 124 A HA 0.215 4.535 4.320 -0.000 0.000 0.235 124 A C -1.851 175.581 177.584 -0.254 0.000 1.065 124 A CA -0.790 50.865 52.037 -0.636 0.000 0.764 124 A CB -0.228 18.102 19.000 -1.118 0.000 1.002 124 A HN 0.703 nan 8.150 nan 0.000 0.502 125 P HA 0.273 nan 4.420 nan 0.000 0.240 125 P C -0.315 176.979 177.300 -0.011 0.000 1.854 125 P CA 0.050 63.071 63.100 -0.131 0.000 1.081 125 P CB 0.189 31.819 31.700 -0.117 0.000 1.646 126 K N -0.061 120.366 120.400 0.044 0.000 2.537 126 K HA 0.283 4.603 4.320 -0.000 0.000 0.206 126 K C 0.907 177.580 176.600 0.120 0.000 1.041 126 K CA -0.214 56.112 56.287 0.066 0.000 1.090 126 K CB 1.373 33.895 32.500 0.036 0.000 0.833 126 K HN 0.188 nan 8.250 nan 0.000 0.493 127 G N 1.195 110.120 108.800 0.208 0.000 2.562 127 G HA2 0.222 4.182 3.960 -0.000 0.000 0.275 127 G HA3 0.222 4.182 3.960 -0.000 0.000 0.275 127 G C -0.081 174.958 174.900 0.230 0.000 1.196 127 G CA -0.193 45.017 45.100 0.183 0.000 0.908 127 G HN 0.106 nan 8.290 nan 0.000 0.524 128 T N -1.651 112.982 114.554 0.133 0.000 2.824 128 T HA 0.490 4.840 4.350 -0.000 0.000 0.280 128 T C -0.011 174.573 174.700 -0.193 0.000 0.995 128 T CA -0.876 61.268 62.100 0.073 0.000 1.009 128 T CB 1.903 70.773 68.868 0.004 0.000 0.955 128 T HN 0.539 nan 8.240 nan 0.000 0.452 129 K N 2.065 122.181 120.400 -0.474 0.000 2.436 129 K HA 0.284 4.604 4.320 -0.000 0.000 0.275 129 K C 0.516 176.861 176.600 -0.425 0.000 0.999 129 K CA -0.157 55.550 56.287 -0.967 0.000 0.980 129 K CB 0.270 32.370 32.500 -0.666 0.000 0.919 129 K HN 0.931 nan 8.250 nan 0.000 0.484 130 T N 0.106 114.457 114.554 -0.338 0.000 2.905 130 T HA 0.241 4.591 4.350 -0.000 0.000 0.283 130 T C 0.616 175.262 174.700 -0.091 0.000 1.031 130 T CA -0.776 61.272 62.100 -0.086 0.000 1.002 130 T CB 1.024 70.003 68.868 0.184 0.000 1.200 130 T HN 0.650 nan 8.240 nan 0.000 0.560 131 N N -0.988 117.650 118.700 -0.103 0.000 2.398 131 N HA 0.151 4.891 4.740 -0.000 0.000 0.188 131 N C -0.803 174.547 175.510 -0.267 0.000 1.122 131 N CA -0.253 52.676 53.050 -0.202 0.000 0.866 131 N CB 0.075 38.401 38.487 -0.268 0.000 0.970 131 N HN 0.529 nan 8.380 nan 0.000 0.462 132 W N 1.760 123.049 121.300 -0.017 0.000 2.356 132 W HA 0.247 4.906 4.660 -0.000 0.000 0.311 132 W C -0.048 176.530 176.519 0.098 0.000 1.328 132 W CA -0.392 56.966 57.345 0.022 0.000 1.251 132 W CB 0.446 29.915 29.460 0.014 0.000 1.280 132 W HN -0.145 nan 8.180 nan 0.000 0.524 133 I N 4.813 125.485 120.570 0.170 0.000 2.603 133 I HA 0.472 4.642 4.170 -0.000 0.000 0.300 133 I C -0.211 175.963 176.117 0.095 0.000 1.017 133 I CA -1.670 59.661 61.300 0.052 0.000 1.098 133 I CB 1.586 39.210 38.000 -0.627 0.000 1.279 133 I HN 0.431 nan 8.210 nan 0.000 0.437 134 M N 5.263 124.908 119.600 0.075 0.000 2.465 134 M HA 0.450 4.930 4.480 -0.000 0.000 0.316 134 M C -1.535 174.839 176.300 0.123 0.000 1.121 134 M CA -0.409 54.810 55.300 -0.135 0.000 0.934 134 M CB 1.992 34.159 32.600 -0.722 0.000 1.692 134 M HN 0.576 nan 8.290 nan 0.000 0.444 135 H N 2.534 121.640 119.070 0.059 0.000 2.595 135 H HA 0.258 4.814 4.556 -0.000 0.000 0.313 135 H C -1.171 174.180 175.328 0.038 0.000 1.023 135 H CA -0.696 55.373 56.048 0.034 0.000 1.218 135 H CB 1.351 31.189 29.762 0.126 0.000 1.403 135 H HN 0.592 nan 8.280 nan 0.000 0.477 136 E N 4.548 124.785 120.200 0.063 0.000 2.109 136 E HA 0.136 4.486 4.350 -0.000 0.000 0.278 136 E C -1.209 175.409 176.600 0.030 0.000 0.954 136 E CA -0.816 55.652 56.400 0.113 0.000 0.779 136 E CB 0.660 30.414 29.700 0.089 0.000 1.093 136 E HN 0.512 nan 8.360 nan 0.000 0.401 137 Y N 3.908 124.301 120.300 0.156 0.000 2.328 137 Y HA 0.315 4.865 4.550 -0.000 0.000 0.337 137 Y C 0.390 176.391 175.900 0.168 0.000 1.008 137 Y CA -0.619 57.571 58.100 0.151 0.000 1.129 137 Y CB 1.101 39.661 38.460 0.166 0.000 1.185 137 Y HN 0.458 nan 8.280 nan 0.000 0.476 138 R N 2.797 123.454 120.500 0.262 0.000 2.744 138 R HA 0.729 5.069 4.340 -0.000 0.000 0.279 138 R C -1.780 174.633 176.300 0.188 0.000 0.977 138 R CA -0.953 55.276 56.100 0.217 0.000 0.906 138 R CB 1.361 31.753 30.300 0.153 0.000 1.197 138 R HN 0.618 nan 8.270 nan 0.000 0.463 139 L N 2.703 124.030 121.223 0.175 0.000 2.397 139 L HA 0.307 4.647 4.340 -0.000 0.000 0.271 139 L C 0.395 177.327 176.870 0.104 0.000 1.148 139 L CA -0.624 54.300 54.840 0.140 0.000 0.825 139 L CB 0.792 42.931 42.059 0.134 0.000 1.117 139 L HN 0.512 nan 8.230 nan 0.000 0.456 140 I N 3.852 124.475 120.570 0.089 0.000 2.389 140 I HA 0.109 4.279 4.170 -0.000 0.000 0.295 140 I C 0.077 176.231 176.117 0.061 0.000 1.117 140 I CA 0.269 61.610 61.300 0.067 0.000 1.317 140 I CB -0.388 37.648 38.000 0.060 0.000 1.431 140 I HN 0.715 nan 8.210 nan 0.000 0.521 141 E N 6.369 126.602 120.200 0.055 0.000 2.400 141 E HA 0.492 4.842 4.350 -0.000 0.000 0.285 141 E C -2.851 173.771 176.600 0.037 0.000 1.005 141 E CA -1.598 54.830 56.400 0.046 0.000 0.816 141 E CB 0.696 30.428 29.700 0.053 0.000 1.220 141 E HN 0.139 nan 8.360 nan 0.000 0.426 142 P HA 0.063 nan 4.420 nan 0.000 0.273 142 P C -0.391 176.918 177.300 0.015 0.000 1.252 142 P CA -0.321 62.791 63.100 0.020 0.000 0.809 142 P CB 0.332 32.042 31.700 0.016 0.000 1.017 153 D N 0.852 121.069 120.400 -0.305 0.000 2.454 153 D HA 0.465 5.105 4.640 -0.000 0.000 0.247 153 D C -1.312 174.780 176.300 -0.348 0.000 1.129 153 D CA -0.133 53.739 54.000 -0.213 0.000 0.877 153 D CB 0.310 41.015 40.800 -0.159 0.000 1.082 153 D HN 0.167 nan 8.370 nan 0.000 0.537 154 W N 2.795 124.138 121.300 0.071 0.000 2.799 154 W HA 0.586 5.246 4.660 -0.000 0.000 0.349 154 W C -0.238 176.405 176.519 0.206 0.000 1.100 154 W CA -1.115 56.316 57.345 0.143 0.000 1.174 154 W CB 1.166 30.711 29.460 0.141 0.000 1.427 154 W HN 0.098 nan 8.180 nan 0.000 0.547 155 V N 1.051 121.274 119.914 0.515 0.000 2.732 155 V HA 0.686 4.805 4.120 -0.000 0.000 0.310 155 V C -1.019 175.390 176.094 0.524 0.000 1.053 155 V CA -1.244 61.321 62.300 0.441 0.000 0.957 155 V CB 1.431 33.443 31.823 0.314 0.000 1.018 155 V HN 0.439 nan 8.190 nan 0.000 0.452 156 L N 3.713 125.200 121.223 0.440 0.000 2.282 156 L HA 0.737 5.077 4.340 -0.000 0.000 0.288 156 L C -0.449 176.613 176.870 0.320 0.000 1.033 156 L CA -0.176 54.828 54.840 0.273 0.000 0.807 156 L CB 0.526 42.687 42.059 0.168 0.000 1.209 156 L HN 0.969 nan 8.230 nan 0.000 0.423 157 C N 5.277 124.722 119.300 0.242 0.000 2.408 157 C HA 0.591 5.051 4.460 -0.000 0.000 0.321 157 C C 0.104 175.195 174.990 0.167 0.000 1.245 157 C CA -0.915 58.255 59.018 0.254 0.000 1.523 157 C CB 1.413 29.263 27.740 0.184 0.000 2.178 157 C HN 0.870 nan 8.230 nan 0.000 0.488 158 R N 3.464 124.048 120.500 0.140 0.000 2.312 158 R HA 0.654 4.994 4.340 -0.000 0.000 0.311 158 R C -1.007 175.292 176.300 -0.001 0.000 1.004 158 R CA -0.308 55.686 56.100 -0.177 0.000 0.902 158 R CB 0.451 30.656 30.300 -0.158 0.000 1.073 158 R HN 0.658 nan 8.270 nan 0.000 0.457 159 I N 6.076 126.697 120.570 0.085 0.000 2.474 159 I HA 0.396 4.566 4.170 -0.000 0.000 0.294 159 I C -0.678 175.745 176.117 0.509 0.000 1.005 159 I CA -0.737 60.750 61.300 0.311 0.000 1.113 159 I CB 1.210 39.472 38.000 0.436 0.000 1.289 159 I HN 0.760 nan 8.210 nan 0.000 0.436 160 Y N 3.352 123.847 120.300 0.325 0.000 2.689 160 Y HA 0.601 5.151 4.550 -0.000 0.000 0.333 160 Y C -1.267 174.696 175.900 0.105 0.000 1.208 160 Y CA -1.420 56.841 58.100 0.269 0.000 1.055 160 Y CB 1.442 39.877 38.460 -0.041 0.000 1.304 160 Y HN 0.452 nan 8.280 nan 0.000 0.455 161 K N 2.573 122.905 120.400 -0.113 0.000 2.307 161 K HA 0.342 4.662 4.320 -0.000 0.000 0.263 161 K C -0.865 175.628 176.600 -0.179 0.000 0.973 161 K CA -0.789 55.148 56.287 -0.584 0.000 0.846 161 K CB 1.249 33.115 32.500 -1.056 0.000 1.100 161 K HN 0.796 nan 8.250 nan 0.000 0.438 162 K N 3.123 123.403 120.400 -0.200 0.000 2.414 162 K HA -0.068 4.252 4.320 -0.000 0.000 0.272 162 K C -0.302 176.266 176.600 -0.053 0.000 0.993 162 K CA 0.740 57.016 56.287 -0.017 0.000 0.964 162 K CB 0.476 32.948 32.500 -0.046 0.000 0.925 162 K HN 0.810 nan 8.250 nan 0.000 0.487 163 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 163 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 163 Q CA 0.000 55.788 55.803 -0.024 0.000 1.022 163 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 163 Q HN 0.000 nan 8.270 nan 0.000 0.481