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 3omd_1_B DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXDLTK QFPRSPVDRL GGXDHLKRVI DKARAHVAGT LGEYTYNXPL DATA SEQUENCE DQAFFSFFGL DHEKFAEAVK SRPQDQDXLA WVHSQSPRSK NPKEVESFNR DATA SEQUENCE EYESRSPDSP EKWDYFRSVR DSLAPGRTDI TTWVKLLDLE EKRPV 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.231 176.870 -1.065 0.000 1.165 -4 L CA 0.000 54.426 54.840 -0.690 0.000 0.813 -4 L CB 0.000 41.439 42.059 -1.033 0.000 0.961 -3 Y N -1.175 118.839 120.300 -0.476 0.000 4.745 -3 Y HA -0.243 4.308 4.550 0.002 0.000 0.295 -3 Y C 0.827 176.385 175.900 -0.570 0.000 0.956 -3 Y CA 0.813 58.551 58.100 -0.603 0.000 1.684 -3 Y CB -2.224 35.755 38.460 -0.802 0.000 1.002 -3 Y HN 0.463 nan 8.280 nan 0.000 0.430 -2 F N -0.100 119.896 119.950 0.076 0.000 2.695 -2 F HA 0.300 4.828 4.527 0.002 0.000 0.303 -2 F C 1.722 177.527 175.800 0.009 0.000 1.091 -2 F CA 0.108 58.132 58.000 0.041 0.000 1.300 -2 F CB 0.185 39.199 39.000 0.024 0.000 1.071 -2 F HN 0.021 nan 8.300 nan 0.000 0.578 -1 Q N 0.445 120.303 119.800 0.096 0.000 2.247 -1 Q HA 0.327 4.669 4.340 0.002 0.000 0.211 -1 Q C 1.218 177.228 176.000 0.017 0.000 0.861 -1 Q CA 0.489 56.321 55.803 0.048 0.000 0.949 -1 Q CB 0.585 29.330 28.738 0.011 0.000 1.115 -1 Q HN 0.412 nan 8.270 nan 0.000 0.507 3 L N 1.598 122.833 121.223 0.020 0.000 2.627 3 L HA 0.093 4.434 4.340 0.002 0.000 0.233 3 L C 2.258 179.217 176.870 0.149 0.000 1.144 3 L CA 0.968 55.843 54.840 0.058 0.000 0.892 3 L CB -0.275 41.799 42.059 0.025 0.000 1.039 3 L HN 0.408 nan 8.230 nan 0.000 0.442 4 T N -3.837 110.767 114.554 0.083 0.000 3.055 4 T HA -0.059 4.292 4.350 0.002 0.000 0.265 4 T C 1.576 176.285 174.700 0.016 0.000 1.111 4 T CA 0.719 62.860 62.100 0.067 0.000 1.118 4 T CB 0.126 69.020 68.868 0.043 0.000 0.909 4 T HN 0.289 nan 8.240 nan 0.000 0.501 5 K N 0.135 120.517 120.400 -0.030 0.000 2.529 5 K HA 0.218 4.539 4.320 0.002 0.000 0.215 5 K C 0.630 177.110 176.600 -0.201 0.000 1.286 5 K CA -0.161 56.066 56.287 -0.100 0.000 0.997 5 K CB 0.954 33.402 32.500 -0.087 0.000 1.063 5 K HN 0.636 nan 8.250 nan 0.000 0.590 6 Q N -0.335 119.348 119.800 -0.194 0.000 2.544 6 Q HA 0.397 4.738 4.340 0.002 0.000 0.291 6 Q C -1.161 174.695 176.000 -0.241 0.000 1.068 6 Q CA -0.907 54.708 55.803 -0.314 0.000 0.785 6 Q CB 1.110 29.746 28.738 -0.170 0.000 1.481 6 Q HN -0.221 nan 8.270 nan 0.000 0.430 7 F N 1.250 121.202 119.950 0.003 0.000 2.397 7 F HA 0.508 5.036 4.527 0.002 0.000 0.331 7 F C -1.943 173.764 175.800 -0.155 0.000 1.090 7 F CA -2.458 55.514 58.000 -0.047 0.000 1.065 7 F CB 0.292 39.316 39.000 0.039 0.000 1.184 7 F HN 0.420 nan 8.300 nan 0.000 0.499 8 P HA 0.170 nan 4.420 nan 0.000 0.272 8 P C -0.331 176.958 177.300 -0.019 0.000 1.240 8 P CA -0.434 62.591 63.100 -0.124 0.000 0.791 8 P CB 0.745 32.285 31.700 -0.268 0.000 0.978 9 R N 0.064 120.549 120.500 -0.024 0.000 2.827 9 R HA 0.182 4.523 4.340 0.002 0.000 0.269 9 R C 0.914 177.217 176.300 0.004 0.000 1.048 9 R CA -0.119 55.984 56.100 0.005 0.000 1.173 9 R CB -0.063 30.233 30.300 -0.006 0.000 1.070 9 R HN 0.500 nan 8.270 nan 0.000 0.498 10 S N 1.191 116.909 115.700 0.030 0.000 2.558 10 S HA 0.031 4.502 4.470 0.002 0.000 0.288 10 S C -1.514 173.126 174.600 0.067 0.000 1.318 10 S CA -1.314 56.914 58.200 0.048 0.000 1.056 10 S CB 0.617 63.849 63.200 0.054 0.000 0.853 10 S HN 0.337 nan 8.310 nan 0.000 0.505 11 P HA -0.110 nan 4.420 nan 0.000 0.217 11 P C 0.914 178.370 177.300 0.259 0.000 1.148 11 P CA 1.220 64.491 63.100 0.285 0.000 0.828 11 P CB -0.141 31.785 31.700 0.376 0.000 0.783 12 V N -4.947 115.073 119.914 0.177 0.000 3.271 12 V HA 0.272 4.393 4.120 0.002 0.000 0.327 12 V C 0.376 176.522 176.094 0.086 0.000 1.389 12 V CA -0.275 62.111 62.300 0.143 0.000 1.156 12 V CB -0.695 31.210 31.823 0.137 0.000 1.103 12 V HN -0.110 nan 8.190 nan 0.000 0.453 13 D N 2.532 122.971 120.400 0.064 0.000 2.402 13 D HA 0.227 4.868 4.640 0.002 0.000 0.235 13 D C 0.449 176.767 176.300 0.031 0.000 1.226 13 D CA 0.053 54.078 54.000 0.042 0.000 0.918 13 D CB 0.401 41.221 40.800 0.032 0.000 1.043 13 D HN 0.460 nan 8.370 nan 0.000 0.506 14 R N 2.023 122.547 120.500 0.040 0.000 2.560 14 R HA 0.548 4.890 4.340 0.002 0.000 0.270 14 R C -0.493 175.824 176.300 0.029 0.000 1.074 14 R CA -0.770 55.354 56.100 0.040 0.000 1.140 14 R CB 1.029 31.364 30.300 0.058 0.000 1.073 14 R HN 0.332 nan 8.270 nan 0.000 0.527 15 L N -0.161 121.077 121.223 0.025 0.000 2.464 15 L HA 0.399 4.741 4.340 0.002 0.000 0.266 15 L C 0.316 177.203 176.870 0.028 0.000 0.965 15 L CA 0.520 55.371 54.840 0.019 0.000 0.833 15 L CB 2.027 44.087 42.059 0.002 0.000 1.296 15 L HN 0.802 nan 8.230 nan 0.000 0.405 16 G N 2.936 111.763 108.800 0.045 0.000 2.258 16 G HA2 0.150 4.112 3.960 0.002 0.000 0.274 16 G HA3 0.150 4.112 3.960 0.002 0.000 0.274 16 G C 1.010 175.973 174.900 0.104 0.000 1.021 16 G CA 0.822 45.976 45.100 0.090 0.000 0.798 16 G HN 2.181 nan 8.290 nan 0.000 0.507 20 H N -0.793 118.115 119.070 -0.271 0.000 4.912 20 H HA -0.261 4.296 4.556 0.002 0.000 0.092 20 H C 1.439 176.414 175.328 -0.588 0.000 0.587 20 H CA 1.939 57.759 56.048 -0.380 0.000 1.168 20 H CB -0.917 28.549 29.762 -0.494 0.000 0.574 20 H HN 0.279 nan 8.280 nan 0.000 0.652 21 L N 1.429 122.302 121.223 -0.584 0.000 2.012 21 L HA -0.096 4.246 4.340 0.002 0.000 0.210 21 L C 2.201 178.918 176.870 -0.255 0.000 1.073 21 L CA 2.583 57.106 54.840 -0.530 0.000 0.748 21 L CB -0.634 41.330 42.059 -0.158 0.000 0.891 21 L HN 0.381 nan 8.230 nan 0.000 0.431 22 K N -0.768 119.530 120.400 -0.169 0.000 2.063 22 K HA -0.237 4.084 4.320 0.002 0.000 0.208 22 K C 2.323 178.841 176.600 -0.137 0.000 1.048 22 K CA 1.800 58.029 56.287 -0.097 0.000 0.928 22 K CB -0.303 32.163 32.500 -0.056 0.000 0.713 22 K HN 0.322 nan 8.250 nan 0.000 0.442 23 R N 0.857 121.207 120.500 -0.250 0.000 2.081 23 R HA -0.113 4.228 4.340 0.002 0.000 0.235 23 R C 2.179 178.309 176.300 -0.284 0.000 1.131 23 R CA 1.216 57.148 56.100 -0.279 0.000 0.960 23 R CB -0.229 29.848 30.300 -0.372 0.000 0.856 23 R HN 0.062 nan 8.270 nan 0.000 0.436 24 V N 0.607 120.259 119.914 -0.435 0.000 2.719 24 V HA -0.082 4.039 4.120 0.002 0.000 0.252 24 V C 2.002 178.233 176.094 0.227 0.000 1.065 24 V CA 1.132 63.326 62.300 -0.176 0.000 1.086 24 V CB -0.121 31.434 31.823 -0.447 0.000 0.700 24 V HN 0.328 nan 8.190 nan 0.000 0.467 25 I N 0.317 121.020 120.570 0.221 0.000 2.163 25 I HA -0.240 3.931 4.170 0.002 0.000 0.243 25 I C 2.271 178.457 176.117 0.114 0.000 1.085 25 I CA 2.055 63.514 61.300 0.265 0.000 1.347 25 I CB -0.478 37.595 38.000 0.121 0.000 1.044 25 I HN 0.335 nan 8.210 nan 0.000 0.408 26 D N 1.011 121.431 120.400 0.033 0.000 2.097 26 D HA -0.175 4.466 4.640 0.002 0.000 0.195 26 D C 2.170 178.474 176.300 0.006 0.000 0.989 26 D CA 1.314 55.310 54.000 -0.007 0.000 0.827 26 D CB -0.262 40.508 40.800 -0.050 0.000 0.966 26 D HN 0.325 nan 8.370 nan 0.000 0.456 27 K N 0.687 121.113 120.400 0.044 0.000 2.097 27 K HA -0.042 4.279 4.320 0.002 0.000 0.206 27 K C 2.148 178.791 176.600 0.071 0.000 1.049 27 K CA 1.123 57.480 56.287 0.116 0.000 0.933 27 K CB -0.072 32.573 32.500 0.241 0.000 0.717 27 K HN 0.036 nan 8.250 nan 0.000 0.442 28 A N 1.705 124.563 122.820 0.063 0.000 1.877 28 A HA -0.169 4.152 4.320 0.002 0.000 0.216 28 A C 2.048 179.549 177.584 -0.138 0.000 1.186 28 A CA 1.268 53.157 52.037 -0.247 0.000 0.620 28 A CB -0.370 18.720 19.000 0.150 0.000 0.822 28 A HN 0.195 nan 8.150 nan 0.000 0.443 29 R N -0.501 119.964 120.500 -0.058 0.000 2.081 29 R HA -0.101 4.240 4.340 0.002 0.000 0.235 29 R C 2.466 178.736 176.300 -0.050 0.000 1.131 29 R CA 1.204 57.264 56.100 -0.067 0.000 0.960 29 R CB -0.509 29.759 30.300 -0.054 0.000 0.856 29 R HN 0.518 nan 8.270 nan 0.000 0.436 30 A N 0.667 123.475 122.820 -0.020 0.000 1.902 30 A HA -0.246 4.075 4.320 0.002 0.000 0.217 30 A C 1.959 179.562 177.584 0.032 0.000 1.181 30 A CA 1.872 53.915 52.037 0.010 0.000 0.623 30 A CB -0.722 18.299 19.000 0.035 0.000 0.818 30 A HN 0.456 nan 8.150 nan 0.000 0.443 31 H N -0.286 118.726 119.070 -0.097 0.000 2.321 31 H HA -0.084 4.473 4.556 0.002 0.000 0.300 31 H C 1.765 177.038 175.328 -0.092 0.000 1.087 31 H CA 2.083 58.071 56.048 -0.099 0.000 1.319 31 H CB -0.308 29.273 29.762 -0.302 0.000 1.379 31 H HN 0.108 nan 8.280 nan 0.000 0.501 32 V N 0.546 120.343 119.914 -0.194 0.000 2.407 32 V HA -0.231 3.890 4.120 0.002 0.000 0.248 32 V C 2.590 178.583 176.094 -0.168 0.000 1.055 32 V CA 1.754 63.919 62.300 -0.224 0.000 1.049 32 V CB -1.071 30.667 31.823 -0.141 0.000 0.662 32 V HN 0.713 nan 8.190 nan 0.000 0.455 33 A N -0.819 121.935 122.820 -0.111 0.000 2.123 33 A HA 0.377 4.698 4.320 0.002 0.000 0.214 33 A C 1.929 179.474 177.584 -0.065 0.000 1.152 33 A CA 1.001 52.991 52.037 -0.079 0.000 0.728 33 A CB -0.372 18.593 19.000 -0.057 0.000 0.814 33 A HN 1.271 nan 8.150 nan 0.000 0.464 34 G N -0.361 108.398 108.800 -0.069 0.000 2.198 34 G HA2 -0.217 3.744 3.960 0.002 0.000 0.257 34 G HA3 -0.217 3.744 3.960 0.002 0.000 0.257 34 G C 0.425 175.328 174.900 0.004 0.000 1.042 34 G CA 0.994 46.072 45.100 -0.035 0.000 0.791 34 G HN 1.443 nan 8.290 nan 0.000 0.502 35 T N -2.412 112.153 114.554 0.018 0.000 3.448 35 T HA 0.545 4.896 4.350 0.002 0.000 0.271 35 T C 1.731 176.479 174.700 0.079 0.000 1.002 35 T CA 0.025 62.147 62.100 0.038 0.000 0.995 35 T CB 0.279 69.157 68.868 0.016 0.000 1.153 35 T HN 0.200 nan 8.240 nan 0.000 0.510 36 L N 1.109 122.403 121.223 0.117 0.000 2.291 36 L HA 0.238 4.579 4.340 0.002 0.000 0.214 36 L C 2.220 179.238 176.870 0.247 0.000 1.120 36 L CA 1.052 56.008 54.840 0.193 0.000 0.799 36 L CB -0.952 41.244 42.059 0.228 0.000 0.925 36 L HN 0.793 nan 8.230 nan 0.000 0.446 37 G N 0.346 109.246 108.800 0.166 0.000 2.622 37 G HA2 -0.369 3.592 3.960 0.002 0.000 0.307 37 G HA3 -0.369 3.592 3.960 0.002 0.000 0.307 37 G C 0.662 175.635 174.900 0.122 0.000 1.226 37 G CA 0.422 45.610 45.100 0.147 0.000 0.997 37 G HN 0.284 nan 8.290 nan 0.000 0.551 38 E N 0.585 120.827 120.200 0.070 0.000 2.502 38 E HA 0.172 4.523 4.350 0.002 0.000 0.194 38 E C 0.577 177.080 176.600 -0.162 0.000 1.062 38 E CA 0.356 56.713 56.400 -0.071 0.000 0.867 38 E CB -0.046 29.561 29.700 -0.154 0.000 0.888 38 E HN 0.489 nan 8.360 nan 0.000 0.510 39 Y N 0.364 120.720 120.300 0.095 0.000 2.316 39 Y HA 0.243 4.794 4.550 0.002 0.000 0.324 39 Y C 0.764 176.730 175.900 0.111 0.000 1.267 39 Y CA -0.031 58.131 58.100 0.103 0.000 1.311 39 Y CB 1.194 39.728 38.460 0.122 0.000 1.267 39 Y HN -0.358 nan 8.280 nan 0.000 0.516 40 T N 2.043 116.759 114.554 0.271 0.000 2.847 40 T HA 0.167 4.518 4.350 0.002 0.000 0.291 40 T C -1.485 173.355 174.700 0.233 0.000 0.998 40 T CA -0.603 61.617 62.100 0.199 0.000 0.967 40 T CB 0.053 68.978 68.868 0.095 0.000 0.954 40 T HN 0.371 nan 8.240 nan 0.000 0.441 41 Y N 4.518 124.884 120.300 0.110 0.000 2.359 41 Y HA 0.428 4.979 4.550 0.002 0.000 0.330 41 Y C 0.769 176.683 175.900 0.022 0.000 1.143 41 Y CA 0.247 58.387 58.100 0.066 0.000 1.318 41 Y CB 0.279 38.718 38.460 -0.034 0.000 1.234 41 Y HN 0.891 nan 8.280 nan 0.000 0.522 45 L N 0.950 122.100 121.223 -0.120 0.000 2.056 45 L HA -0.030 4.311 4.340 0.002 0.000 0.207 45 L C 1.481 178.207 176.870 -0.240 0.000 1.078 45 L CA 2.115 56.864 54.840 -0.152 0.000 0.749 45 L CB -0.516 41.468 42.059 -0.126 0.000 0.901 45 L HN 0.002 nan 8.230 nan 0.000 0.433 46 D N -0.775 119.528 120.400 -0.162 0.000 2.117 46 D HA -0.218 4.423 4.640 0.002 0.000 0.197 46 D C 2.181 178.324 176.300 -0.261 0.000 0.987 46 D CA 1.245 55.087 54.000 -0.263 0.000 0.829 46 D CB -0.118 40.541 40.800 -0.234 0.000 0.961 46 D HN 0.488 nan 8.370 nan 0.000 0.460 47 Q N 0.221 119.981 119.800 -0.066 0.000 2.124 47 Q HA -0.078 4.263 4.340 0.002 0.000 0.202 47 Q C 2.200 178.249 176.000 0.082 0.000 0.977 47 Q CA 1.412 57.254 55.803 0.064 0.000 0.850 47 Q CB -0.117 28.630 28.738 0.015 0.000 0.901 47 Q HN 0.242 nan 8.270 nan 0.000 0.429 48 A N 0.501 123.354 122.820 0.055 0.000 1.902 48 A HA -0.190 4.131 4.320 0.002 0.000 0.217 48 A C 1.854 179.581 177.584 0.237 0.000 1.181 48 A CA 1.109 53.237 52.037 0.151 0.000 0.623 48 A CB -0.740 18.357 19.000 0.161 0.000 0.818 48 A HN 0.464 nan 8.150 nan 0.000 0.443 49 F N -0.222 119.715 119.950 -0.022 0.000 2.102 49 F HA -0.137 4.391 4.527 0.002 0.000 0.298 49 F C 1.867 177.653 175.800 -0.022 0.000 1.105 49 F CA 1.682 59.586 58.000 -0.161 0.000 1.239 49 F CB -0.343 38.464 39.000 -0.321 0.000 0.991 49 F HN 0.198 nan 8.300 nan 0.000 0.474 50 F N 0.175 120.160 119.950 0.059 0.000 2.134 50 F HA -0.145 4.384 4.527 0.002 0.000 0.299 50 F C 3.041 178.808 175.800 -0.056 0.000 1.097 50 F CA 1.382 59.361 58.000 -0.035 0.000 1.264 50 F CB -1.676 37.363 39.000 0.064 0.000 1.001 50 F HN 0.077 nan 8.300 nan 0.000 0.479 51 S N -0.248 115.554 115.700 0.169 0.000 2.359 51 S HA -0.271 4.200 4.470 0.002 0.000 0.224 51 S C 2.138 176.716 174.600 -0.037 0.000 1.035 51 S CA 1.331 59.575 58.200 0.073 0.000 1.018 51 S CB -0.768 62.479 63.200 0.078 0.000 0.876 51 S HN 0.320 nan 8.310 nan 0.000 0.448 52 F N 0.644 120.439 119.950 -0.259 0.000 2.134 52 F HA 0.006 4.535 4.527 0.002 0.000 0.299 52 F C 1.264 176.662 175.800 -0.670 0.000 1.097 52 F CA 1.485 59.186 58.000 -0.498 0.000 1.264 52 F CB -0.170 38.397 39.000 -0.722 0.000 1.001 52 F HN 0.267 nan 8.300 nan 0.000 0.479 53 F N 0.300 120.168 119.950 -0.138 0.000 2.727 53 F HA 0.331 4.859 4.527 0.002 0.000 0.302 53 F C 1.660 177.382 175.800 -0.130 0.000 1.097 53 F CA 0.423 58.320 58.000 -0.172 0.000 1.330 53 F CB -0.301 38.497 39.000 -0.337 0.000 1.084 53 F HN 0.033 nan 8.300 nan 0.000 0.578 54 G N 1.571 110.377 108.800 0.010 0.000 2.225 54 G HA2 -0.279 3.683 3.960 0.002 0.000 0.264 54 G HA3 -0.279 3.683 3.960 0.002 0.000 0.264 54 G C -0.214 174.720 174.900 0.056 0.000 1.060 54 G CA -0.125 44.983 45.100 0.013 0.000 0.833 54 G HN 0.297 nan 8.290 nan 0.000 0.498 55 L N -0.106 121.189 121.223 0.120 0.000 2.331 55 L HA 0.586 4.927 4.340 0.002 0.000 0.275 55 L C -0.098 176.801 176.870 0.048 0.000 1.022 55 L CA -1.140 53.788 54.840 0.147 0.000 0.812 55 L CB 1.685 43.934 42.059 0.318 0.000 1.257 55 L HN 0.178 nan 8.230 nan 0.000 0.435 56 D N 0.215 120.627 120.400 0.020 0.000 2.232 56 D HA 0.093 4.735 4.640 0.002 0.000 0.242 56 D C 0.896 177.030 176.300 -0.276 0.000 1.093 56 D CA -0.308 53.644 54.000 -0.080 0.000 0.845 56 D CB 1.329 42.122 40.800 -0.012 0.000 1.124 56 D HN 0.665 nan 8.370 nan 0.000 0.467 57 H N 2.240 121.007 119.070 -0.505 0.000 2.421 57 H HA -0.022 4.535 4.556 0.002 0.000 0.298 57 H C 1.076 176.391 175.328 -0.022 0.000 1.087 57 H CA 1.432 57.084 56.048 -0.660 0.000 1.330 57 H CB 0.170 29.623 29.762 -0.516 0.000 1.388 57 H HN 0.453 nan 8.280 nan 0.000 0.526 58 E N 1.008 120.878 120.200 -0.551 0.000 2.072 58 E HA -0.080 4.271 4.350 0.002 0.000 0.190 58 E C 1.977 178.549 176.600 -0.047 0.000 0.982 58 E CA 0.770 57.038 56.400 -0.219 0.000 0.803 58 E CB 0.057 29.586 29.700 -0.286 0.000 0.755 58 E HN 0.551 nan 8.360 nan 0.000 0.453 59 K N 0.319 120.706 120.400 -0.022 0.000 2.097 59 K HA -0.116 4.206 4.320 0.002 0.000 0.205 59 K C 1.975 178.557 176.600 -0.030 0.000 1.050 59 K CA 0.877 57.209 56.287 0.075 0.000 0.938 59 K CB -0.179 32.473 32.500 0.253 0.000 0.718 59 K HN 0.058 nan 8.250 nan 0.000 0.442 60 F N 1.772 121.654 119.950 -0.112 0.000 2.134 60 F HA -0.203 4.325 4.527 0.002 0.000 0.299 60 F C 2.210 177.878 175.800 -0.220 0.000 1.097 60 F CA 1.468 59.328 58.000 -0.234 0.000 1.264 60 F CB -0.194 38.835 39.000 0.047 0.000 1.001 60 F HN -0.035 nan 8.300 nan 0.000 0.479 61 A N -0.418 122.490 122.820 0.147 0.000 1.969 61 A HA -0.196 4.126 4.320 0.002 0.000 0.218 61 A C 2.003 179.499 177.584 -0.148 0.000 1.169 61 A CA 1.715 53.751 52.037 -0.002 0.000 0.635 61 A CB -0.814 18.244 19.000 0.096 0.000 0.810 61 A HN 0.468 nan 8.150 nan 0.000 0.445 62 E N 0.359 120.467 120.200 -0.153 0.000 2.106 62 E HA -0.023 4.328 4.350 0.002 0.000 0.192 62 E C 1.945 178.352 176.600 -0.323 0.000 0.984 62 E CA 1.417 57.708 56.400 -0.182 0.000 0.806 62 E CB -0.417 29.214 29.700 -0.116 0.000 0.750 62 E HN 0.462 nan 8.360 nan 0.000 0.458 63 A N 0.393 122.865 122.820 -0.580 0.000 1.930 63 A HA -0.116 4.206 4.320 0.002 0.000 0.217 63 A C 2.447 179.637 177.584 -0.657 0.000 1.175 63 A CA 1.707 53.225 52.037 -0.865 0.000 0.627 63 A CB -1.055 16.759 19.000 -1.976 0.000 0.815 63 A HN 0.361 nan 8.150 nan 0.000 0.443 64 V N -1.620 117.930 119.914 -0.608 0.000 2.568 64 V HA -0.270 3.852 4.120 0.002 0.000 0.253 64 V C 1.936 177.869 176.094 -0.268 0.000 1.072 64 V CA 2.376 64.423 62.300 -0.421 0.000 1.084 64 V CB -0.981 30.629 31.823 -0.355 0.000 0.676 64 V HN 0.524 nan 8.190 nan 0.000 0.469 65 K N 1.937 122.194 120.400 -0.239 0.000 2.113 65 K HA -0.132 4.190 4.320 0.002 0.000 0.208 65 K C 2.136 178.653 176.600 -0.138 0.000 1.047 65 K CA 2.045 58.234 56.287 -0.163 0.000 0.928 65 K CB -0.358 32.057 32.500 -0.142 0.000 0.716 65 K HN 0.786 nan 8.250 nan 0.000 0.446 66 S N -0.173 115.434 115.700 -0.154 0.000 2.554 66 S HA 0.183 4.655 4.470 0.002 0.000 0.226 66 S C 0.362 174.896 174.600 -0.109 0.000 0.980 66 S CA -0.595 57.537 58.200 -0.113 0.000 0.939 66 S CB 0.336 63.478 63.200 -0.096 0.000 0.832 66 S HN 0.082 nan 8.310 nan 0.000 0.486 67 R N 1.941 122.356 120.500 -0.143 0.000 2.494 67 R HA 0.326 4.667 4.340 0.002 0.000 0.284 67 R C -2.255 173.980 176.300 -0.108 0.000 1.525 67 R CA -1.594 54.432 56.100 -0.124 0.000 1.460 67 R CB 1.262 31.461 30.300 -0.170 0.000 1.134 67 R HN 0.227 nan 8.270 nan 0.000 0.592 68 P HA -0.134 nan 4.420 nan 0.000 0.222 68 P C -0.227 177.049 177.300 -0.041 0.000 1.153 68 P CA 0.862 63.928 63.100 -0.057 0.000 0.798 68 P CB 0.560 32.236 31.700 -0.040 0.000 0.796 69 Q N 0.112 119.891 119.800 -0.035 0.000 2.259 69 Q HA 0.088 4.429 4.340 0.002 0.000 0.246 69 Q C 0.671 176.656 176.000 -0.025 0.000 0.920 69 Q CA -0.571 55.218 55.803 -0.023 0.000 0.895 69 Q CB 0.757 29.485 28.738 -0.016 0.000 1.220 69 Q HN -0.073 nan 8.270 nan 0.000 0.439 70 D N 1.322 121.714 120.400 -0.014 0.000 2.149 70 D HA -0.225 4.416 4.640 0.002 0.000 0.194 70 D C 1.699 177.993 176.300 -0.010 0.000 1.001 70 D CA 1.526 55.520 54.000 -0.010 0.000 0.849 70 D CB 0.164 40.963 40.800 -0.001 0.000 0.939 70 D HN 0.508 nan 8.370 nan 0.000 0.449 71 Q N 1.003 120.799 119.800 -0.005 0.000 2.170 71 Q HA -0.085 4.256 4.340 0.002 0.000 0.203 71 Q C 0.056 176.057 176.000 0.002 0.000 0.976 71 Q CA 0.959 56.762 55.803 -0.001 0.000 0.858 71 Q CB -0.108 28.635 28.738 0.008 0.000 0.907 71 Q HN 0.216 nan 8.270 nan 0.000 0.433 75 A N -0.326 122.457 122.820 -0.060 0.000 1.933 75 A HA -0.209 4.113 4.320 0.002 0.000 0.218 75 A C 1.920 179.554 177.584 0.083 0.000 1.175 75 A CA 2.035 54.087 52.037 0.026 0.000 0.628 75 A CB -1.167 17.875 19.000 0.071 0.000 0.814 75 A HN 0.716 nan 8.150 nan 0.000 0.444 76 W N 0.415 121.687 121.300 -0.046 0.000 2.379 76 W HA -0.143 4.518 4.660 0.001 0.000 0.307 76 W C 2.002 178.535 176.519 0.024 0.000 1.200 76 W CA 2.086 59.422 57.345 -0.016 0.000 1.297 76 W CB -0.287 29.142 29.460 -0.051 0.000 1.140 76 W HN 0.093 nan 8.180 nan 0.000 0.507 77 V N 0.369 120.402 119.914 0.199 0.000 2.287 77 V HA -0.383 3.738 4.120 0.002 0.000 0.248 77 V C 2.159 178.225 176.094 -0.048 0.000 1.053 77 V CA 2.507 64.851 62.300 0.073 0.000 1.027 77 V CB -1.314 30.611 31.823 0.170 0.000 0.646 77 V HN 0.297 nan 8.190 nan 0.000 0.447 78 H N 0.213 119.256 119.070 -0.045 0.000 2.352 78 H HA -0.150 4.407 4.556 0.002 0.000 0.299 78 H C 2.491 177.749 175.328 -0.117 0.000 1.097 78 H CA 1.468 57.477 56.048 -0.065 0.000 1.311 78 H CB -0.015 29.732 29.762 -0.025 0.000 1.377 78 H HN 0.592 nan 8.280 nan 0.000 0.504 79 S N 0.287 115.957 115.700 -0.050 0.000 2.474 79 S HA -0.109 4.362 4.470 0.002 0.000 0.235 79 S C 1.752 176.193 174.600 -0.264 0.000 0.997 79 S CA 0.748 58.858 58.200 -0.149 0.000 0.949 79 S CB 0.173 63.271 63.200 -0.170 0.000 0.766 79 S HN 0.367 nan 8.310 nan 0.000 0.517 80 Q N 0.397 119.957 119.800 -0.400 0.000 2.396 80 Q HA 0.310 4.651 4.340 0.002 0.000 0.209 80 Q C 0.228 176.112 176.000 -0.194 0.000 0.906 80 Q CA 0.288 55.842 55.803 -0.416 0.000 0.927 80 Q CB 0.767 29.031 28.738 -0.791 0.000 1.069 80 Q HN 0.531 nan 8.270 nan 0.000 0.523 81 S N 0.719 116.357 115.700 -0.103 0.000 2.620 81 S HA 0.341 4.812 4.470 0.002 0.000 0.244 81 S C -2.307 172.312 174.600 0.031 0.000 1.192 81 S CA -1.374 56.824 58.200 -0.004 0.000 1.148 81 S CB 1.181 64.416 63.200 0.059 0.000 1.106 81 S HN -0.200 nan 8.310 nan 0.000 0.474 82 P HA -0.091 nan 4.420 nan 0.000 0.216 82 P C 1.496 178.826 177.300 0.050 0.000 1.150 82 P CA 0.765 63.870 63.100 0.008 0.000 0.837 82 P CB 0.128 31.821 31.700 -0.011 0.000 0.786 83 R N 0.143 120.695 120.500 0.088 0.000 2.096 83 R HA -0.118 4.223 4.340 0.002 0.000 0.235 83 R C 2.251 178.740 176.300 0.316 0.000 1.127 83 R CA 1.895 58.087 56.100 0.154 0.000 0.968 83 R CB -0.578 29.769 30.300 0.078 0.000 0.861 83 R HN 0.233 nan 8.270 nan 0.000 0.440 84 S N 0.079 115.980 115.700 0.335 0.000 2.469 84 S HA -0.090 4.381 4.470 0.002 0.000 0.238 84 S C 1.335 176.013 174.600 0.130 0.000 0.998 84 S CA 0.919 59.236 58.200 0.196 0.000 0.957 84 S CB -0.009 63.159 63.200 -0.055 0.000 0.764 84 S HN 0.342 nan 8.310 nan 0.000 0.514 85 K N 1.198 121.617 120.400 0.033 0.000 2.404 85 K HA 0.195 4.516 4.320 0.002 0.000 0.194 85 K C 0.200 176.776 176.600 -0.040 0.000 1.023 85 K CA -0.104 56.094 56.287 -0.147 0.000 1.094 85 K CB -0.033 32.353 32.500 -0.190 0.000 0.841 85 K HN 0.288 nan 8.250 nan 0.000 0.523 86 N N 1.510 120.247 118.700 0.062 0.000 2.501 86 N HA 0.127 4.869 4.740 0.002 0.000 0.245 86 N C -2.365 173.217 175.510 0.120 0.000 0.974 86 N CA -2.114 50.982 53.050 0.076 0.000 0.941 86 N CB 1.632 40.172 38.487 0.089 0.000 1.122 86 N HN -0.208 nan 8.380 nan 0.000 0.507 87 P HA -0.071 nan 4.420 nan 0.000 0.219 87 P C 0.804 178.179 177.300 0.125 0.000 1.146 87 P CA 1.293 64.457 63.100 0.107 0.000 0.808 87 P CB 0.493 32.237 31.700 0.072 0.000 0.779 88 K N -0.425 120.041 120.400 0.110 0.000 2.097 88 K HA -0.112 4.209 4.320 0.002 0.000 0.205 88 K C 1.910 178.606 176.600 0.159 0.000 1.050 88 K CA 0.962 57.316 56.287 0.112 0.000 0.938 88 K CB -0.255 32.295 32.500 0.083 0.000 0.718 88 K HN 0.137 nan 8.250 nan 0.000 0.442 89 E N 0.704 121.024 120.200 0.200 0.000 2.106 89 E HA -0.118 4.233 4.350 0.002 0.000 0.192 89 E C 2.179 179.020 176.600 0.402 0.000 0.984 89 E CA 0.795 57.383 56.400 0.313 0.000 0.806 89 E CB -0.239 29.643 29.700 0.303 0.000 0.750 89 E HN 0.046 nan 8.360 nan 0.000 0.458 90 V N 1.682 121.822 119.914 0.376 0.000 2.343 90 V HA -0.239 3.882 4.120 0.002 0.000 0.247 90 V C 2.175 178.429 176.094 0.266 0.000 1.051 90 V CA 1.790 64.330 62.300 0.400 0.000 1.036 90 V CB -0.439 31.570 31.823 0.310 0.000 0.654 90 V HN 0.250 nan 8.190 nan 0.000 0.451 91 E N -0.276 120.037 120.200 0.188 0.000 2.106 91 E HA -0.196 4.156 4.350 0.002 0.000 0.192 91 E C 2.422 179.075 176.600 0.089 0.000 0.984 91 E CA 1.371 57.846 56.400 0.124 0.000 0.806 91 E CB -0.225 29.534 29.700 0.099 0.000 0.750 91 E HN 0.528 nan 8.360 nan 0.000 0.458 92 S N 0.329 116.101 115.700 0.120 0.000 2.359 92 S HA -0.201 4.270 4.470 0.002 0.000 0.224 92 S C 1.760 176.339 174.600 -0.034 0.000 1.035 92 S CA 1.138 59.400 58.200 0.105 0.000 1.018 92 S CB -0.317 63.025 63.200 0.237 0.000 0.876 92 S HN 0.349 nan 8.310 nan 0.000 0.448 93 F N 3.128 122.820 119.950 -0.430 0.000 2.069 93 F HA -0.110 4.418 4.527 0.002 0.000 0.298 93 F C 2.012 177.644 175.800 -0.279 0.000 1.113 93 F CA 2.091 59.576 58.000 -0.858 0.000 1.214 93 F CB -0.882 37.305 39.000 -1.355 0.000 0.978 93 F HN 0.238 nan 8.300 nan 0.000 0.474 94 N N 0.635 119.225 118.700 -0.184 0.000 2.104 94 N HA -0.221 4.520 4.740 0.002 0.000 0.190 94 N C 2.087 177.520 175.510 -0.127 0.000 1.024 94 N CA 1.521 54.477 53.050 -0.157 0.000 0.853 94 N CB -0.662 37.852 38.487 0.044 0.000 1.008 94 N HN 0.394 nan 8.380 nan 0.000 0.424 95 R N 1.094 121.542 120.500 -0.086 0.000 2.081 95 R HA -0.103 4.238 4.340 0.002 0.000 0.235 95 R C 1.960 178.211 176.300 -0.082 0.000 1.131 95 R CA 1.510 57.580 56.100 -0.050 0.000 0.960 95 R CB -0.095 30.194 30.300 -0.018 0.000 0.856 95 R HN 0.327 nan 8.270 nan 0.000 0.436 96 E N -0.784 119.334 120.200 -0.137 0.000 2.072 96 E HA -0.226 4.125 4.350 0.002 0.000 0.190 96 E C 1.809 178.319 176.600 -0.149 0.000 0.982 96 E CA 0.966 57.294 56.400 -0.121 0.000 0.803 96 E CB -0.270 29.370 29.700 -0.100 0.000 0.755 96 E HN 0.439 nan 8.360 nan 0.000 0.453 97 Y N 1.644 121.653 120.300 -0.486 0.000 2.128 97 Y HA -0.210 4.341 4.550 0.002 0.000 0.284 97 Y C 1.734 177.515 175.900 -0.197 0.000 1.154 97 Y CA 2.227 60.052 58.100 -0.459 0.000 1.149 97 Y CB 0.062 37.996 38.460 -0.876 0.000 0.976 97 Y HN 0.080 nan 8.280 nan 0.000 0.505 98 E N -0.762 119.425 120.200 -0.023 0.000 2.347 98 E HA -0.122 4.229 4.350 0.002 0.000 0.196 98 E C 2.125 178.689 176.600 -0.059 0.000 1.008 98 E CA 0.966 57.349 56.400 -0.028 0.000 0.852 98 E CB -0.109 29.617 29.700 0.043 0.000 0.783 98 E HN 0.565 nan 8.360 nan 0.000 0.505 99 S N 0.331 115.990 115.700 -0.069 0.000 2.501 99 S HA 0.046 4.518 4.470 0.002 0.000 0.220 99 S C 0.942 175.499 174.600 -0.071 0.000 0.997 99 S CA -0.299 57.861 58.200 -0.067 0.000 0.919 99 S CB 0.027 63.192 63.200 -0.060 0.000 0.778 99 S HN 0.009 nan 8.310 nan 0.000 0.523 100 R N 1.954 122.420 120.500 -0.056 0.000 2.502 100 R HA 0.324 4.666 4.340 0.002 0.000 0.292 100 R C -0.382 175.945 176.300 0.045 0.000 0.998 100 R CA 0.270 56.387 56.100 0.028 0.000 1.056 100 R CB 0.320 30.654 30.300 0.058 0.000 0.939 100 R HN 0.278 nan 8.270 nan 0.000 0.411 101 S N 3.462 119.138 115.700 -0.041 0.000 2.709 101 S HA 0.485 4.956 4.470 0.002 0.000 0.302 101 S C -2.565 171.890 174.600 -0.242 0.000 1.127 101 S CA -1.547 56.431 58.200 -0.370 0.000 0.905 101 S CB 1.986 64.945 63.200 -0.402 0.000 1.151 101 S HN 0.379 nan 8.310 nan 0.000 0.510 102 P HA 0.173 nan 4.420 nan 0.000 0.263 102 P C -0.376 176.950 177.300 0.044 0.000 1.195 102 P CA 0.221 63.303 63.100 -0.030 0.000 0.762 102 P CB 0.211 31.810 31.700 -0.169 0.000 0.799 103 D N 0.305 120.816 120.400 0.185 0.000 2.350 103 D HA -0.039 4.603 4.640 0.002 0.000 0.216 103 D C 0.594 176.928 176.300 0.056 0.000 0.968 103 D CA 1.155 55.215 54.000 0.099 0.000 0.894 103 D CB 0.134 41.008 40.800 0.122 0.000 0.909 103 D HN 0.427 nan 8.370 nan 0.000 0.520 104 S N -2.878 112.872 115.700 0.084 0.000 2.588 104 S HA 0.408 4.880 4.470 0.002 0.000 0.269 104 S C -2.577 172.109 174.600 0.144 0.000 1.157 104 S CA -1.171 57.079 58.200 0.083 0.000 0.824 104 S CB 1.994 65.252 63.200 0.097 0.000 1.126 104 S HN -0.349 nan 8.310 nan 0.000 0.464 105 P HA -0.007 nan 4.420 nan 0.000 0.218 105 P C 1.078 178.554 177.300 0.293 0.000 1.149 105 P CA 1.176 64.462 63.100 0.310 0.000 0.817 105 P CB 0.054 31.904 31.700 0.249 0.000 0.785 106 E N -0.063 120.254 120.200 0.195 0.000 2.077 106 E HA -0.188 4.163 4.350 0.002 0.000 0.193 106 E C 1.849 178.587 176.600 0.230 0.000 0.989 106 E CA 1.185 57.685 56.400 0.167 0.000 0.800 106 E CB -0.295 29.476 29.700 0.119 0.000 0.746 106 E HN 0.309 nan 8.360 nan 0.000 0.452 107 K N -0.237 120.326 120.400 0.271 0.000 2.155 107 K HA -0.146 4.175 4.320 0.002 0.000 0.203 107 K C 1.793 178.646 176.600 0.422 0.000 1.052 107 K CA 0.900 57.424 56.287 0.394 0.000 0.948 107 K CB -0.145 32.610 32.500 0.425 0.000 0.728 107 K HN 0.209 nan 8.250 nan 0.000 0.448 108 W N 3.108 124.457 121.300 0.082 0.000 2.358 108 W HA -0.177 4.484 4.660 0.002 0.000 0.303 108 W C 1.163 177.719 176.519 0.062 0.000 1.208 108 W CA 1.436 58.766 57.345 -0.024 0.000 1.274 108 W CB -0.325 29.082 29.460 -0.089 0.000 1.138 108 W HN 0.043 nan 8.180 nan 0.000 0.515 109 D N -0.945 119.456 120.400 0.002 0.000 2.123 109 D HA -0.277 4.364 4.640 0.002 0.000 0.196 109 D C 1.852 178.146 176.300 -0.010 0.000 0.992 109 D CA 1.989 55.899 54.000 -0.151 0.000 0.833 109 D CB -1.144 39.623 40.800 -0.055 0.000 0.954 109 D HN 0.319 nan 8.370 nan 0.000 0.455 110 Y N 0.526 120.860 120.300 0.056 0.000 2.145 110 Y HA -0.236 4.316 4.550 0.002 0.000 0.286 110 Y C 2.175 178.143 175.900 0.114 0.000 1.145 110 Y CA 1.331 59.488 58.100 0.095 0.000 1.148 110 Y CB -0.819 37.739 38.460 0.164 0.000 0.981 110 Y HN -0.031 nan 8.280 nan 0.000 0.507 111 F N 1.060 120.837 119.950 -0.287 0.000 2.126 111 F HA -0.206 4.322 4.527 0.002 0.000 0.299 111 F C 2.394 177.974 175.800 -0.367 0.000 1.096 111 F CA 1.992 59.738 58.000 -0.424 0.000 1.255 111 F CB -0.327 38.440 39.000 -0.390 0.000 0.997 111 F HN -0.070 nan 8.300 nan 0.000 0.479 112 R N -0.225 120.258 120.500 -0.028 0.000 2.096 112 R HA -0.132 4.209 4.340 0.002 0.000 0.235 112 R C 2.361 178.536 176.300 -0.208 0.000 1.127 112 R CA 1.448 57.468 56.100 -0.134 0.000 0.968 112 R CB -0.704 29.417 30.300 -0.298 0.000 0.861 112 R HN 0.267 nan 8.270 nan 0.000 0.440 113 S N 0.438 116.003 115.700 -0.225 0.000 2.368 113 S HA -0.107 4.364 4.470 0.002 0.000 0.225 113 S C 2.127 176.589 174.600 -0.230 0.000 1.030 113 S CA 1.311 59.398 58.200 -0.187 0.000 0.999 113 S CB -0.137 62.993 63.200 -0.117 0.000 0.844 113 S HN 0.085 nan 8.310 nan 0.000 0.459 114 V N 1.683 121.371 119.914 -0.376 0.000 2.307 114 V HA -0.127 3.994 4.120 0.002 0.000 0.245 114 V C 2.481 178.388 176.094 -0.311 0.000 1.045 114 V CA 1.758 63.842 62.300 -0.361 0.000 1.024 114 V CB -0.607 30.916 31.823 -0.501 0.000 0.651 114 V HN 0.366 nan 8.190 nan 0.000 0.449 115 R N 0.239 120.509 120.500 -0.383 0.000 2.091 115 R HA -0.253 4.088 4.340 0.002 0.000 0.238 115 R C 2.183 178.383 176.300 -0.167 0.000 1.136 115 R CA 2.251 58.179 56.100 -0.286 0.000 0.959 115 R CB -0.523 29.625 30.300 -0.253 0.000 0.856 115 R HN 0.620 nan 8.270 nan 0.000 0.437 116 D N -0.359 119.952 120.400 -0.149 0.000 2.123 116 D HA -0.128 4.514 4.640 0.002 0.000 0.196 116 D C 1.585 177.831 176.300 -0.090 0.000 0.992 116 D CA 1.881 55.819 54.000 -0.104 0.000 0.833 116 D CB -0.127 40.614 40.800 -0.100 0.000 0.954 116 D HN 0.141 nan 8.370 nan 0.000 0.455 117 S N -0.921 114.718 115.700 -0.102 0.000 2.423 117 S HA -0.007 4.464 4.470 0.002 0.000 0.231 117 S C 1.986 176.544 174.600 -0.070 0.000 1.014 117 S CA 0.581 58.734 58.200 -0.077 0.000 0.965 117 S CB 0.007 63.161 63.200 -0.077 0.000 0.785 117 S HN 0.313 nan 8.310 nan 0.000 0.495 118 L N -0.214 120.956 121.223 -0.089 0.000 2.269 118 L HA 0.346 4.687 4.340 0.002 0.000 0.200 118 L C 0.841 177.674 176.870 -0.061 0.000 1.069 118 L CA 0.549 55.343 54.840 -0.076 0.000 0.804 118 L CB 0.005 42.004 42.059 -0.101 0.000 0.987 118 L HN 0.220 nan 8.230 nan 0.000 0.468 119 A N -0.697 122.082 122.820 -0.068 0.000 3.124 119 A HA 0.367 4.688 4.320 0.002 0.000 0.295 119 A C -2.136 175.420 177.584 -0.047 0.000 1.199 119 A CA -0.607 51.401 52.037 -0.049 0.000 0.845 119 A CB 0.016 18.990 19.000 -0.044 0.000 1.381 119 A HN -0.088 nan 8.150 nan 0.000 0.537 120 P HA -0.137 nan 4.420 nan 0.000 0.218 120 P C 1.553 178.837 177.300 -0.027 0.000 1.148 120 P CA 1.978 65.053 63.100 -0.042 0.000 0.822 120 P CB 0.090 31.766 31.700 -0.040 0.000 0.784 121 G N -0.020 108.768 108.800 -0.020 0.000 2.679 121 G HA2 -0.141 3.820 3.960 0.002 0.000 0.212 121 G HA3 -0.141 3.820 3.960 0.002 0.000 0.212 121 G C 1.120 176.017 174.900 -0.004 0.000 1.137 121 G CA -0.036 45.057 45.100 -0.011 0.000 0.787 121 G HN 0.157 nan 8.290 nan 0.000 0.534 122 R N 1.435 121.931 120.500 -0.006 0.000 4.390 122 R HA 0.117 4.458 4.340 0.002 0.000 0.229 122 R C 1.327 177.641 176.300 0.024 0.000 1.674 122 R CA 0.249 56.351 56.100 0.004 0.000 1.526 122 R CB -0.735 29.562 30.300 -0.005 0.000 1.418 122 R HN 0.324 nan 8.270 nan 0.000 0.790 123 T N -2.424 112.146 114.554 0.027 0.000 3.113 123 T HA -0.114 4.237 4.350 0.002 0.000 0.263 123 T C 1.168 175.896 174.700 0.046 0.000 1.143 123 T CA 0.815 62.943 62.100 0.047 0.000 1.090 123 T CB 0.011 68.903 68.868 0.039 0.000 0.922 123 T HN 0.369 nan 8.240 nan 0.000 0.521 124 D N 1.265 121.683 120.400 0.029 0.000 2.317 124 D HA -0.027 4.615 4.640 0.002 0.000 0.211 124 D C 0.685 176.999 176.300 0.025 0.000 0.966 124 D CA 0.061 54.071 54.000 0.017 0.000 0.876 124 D CB -0.193 40.612 40.800 0.009 0.000 0.927 124 D HN 0.423 nan 8.370 nan 0.000 0.519 125 I N 2.212 122.816 120.570 0.058 0.000 2.294 125 I HA 0.045 4.217 4.170 0.002 0.000 0.295 125 I C 0.966 177.189 176.117 0.176 0.000 1.098 125 I CA -0.027 61.331 61.300 0.097 0.000 1.277 125 I CB 1.124 39.178 38.000 0.091 0.000 1.434 125 I HN -0.027 nan 8.210 nan 0.000 0.498 126 T N -0.742 113.834 114.554 0.036 0.000 3.043 126 T HA 0.103 4.454 4.350 0.002 0.000 0.272 126 T C 0.608 175.040 174.700 -0.446 0.000 0.990 126 T CA -0.221 61.733 62.100 -0.243 0.000 0.897 126 T CB 0.078 68.797 68.868 -0.249 0.000 1.111 126 T HN 0.529 nan 8.240 nan 0.000 0.529 127 T N -1.718 112.778 114.554 -0.097 0.000 2.895 127 T HA 0.474 4.825 4.350 0.002 0.000 0.283 127 T C 0.464 175.260 174.700 0.160 0.000 1.014 127 T CA -0.960 61.080 62.100 -0.101 0.000 1.037 127 T CB 1.524 70.367 68.868 -0.040 0.000 1.006 127 T HN 0.292 nan 8.240 nan 0.000 0.468 128 W N 1.089 122.487 121.300 0.163 0.000 2.358 128 W HA -0.086 4.576 4.660 0.002 0.000 0.303 128 W C 2.679 179.221 176.519 0.038 0.000 1.208 128 W CA 1.090 58.550 57.345 0.191 0.000 1.274 128 W CB -0.418 29.076 29.460 0.056 0.000 1.138 128 W HN 0.702 nan 8.180 nan 0.000 0.515 129 V N -1.411 118.604 119.914 0.169 0.000 2.515 129 V HA -0.175 3.947 4.120 0.002 0.000 0.250 129 V C 1.885 178.026 176.094 0.078 0.000 1.058 129 V CA 1.670 64.001 62.300 0.051 0.000 1.064 129 V CB -0.755 31.014 31.823 -0.089 0.000 0.675 129 V HN 0.148 nan 8.190 nan 0.000 0.461 130 K N -0.105 120.344 120.400 0.082 0.000 2.062 130 K HA 0.009 4.330 4.320 0.002 0.000 0.205 130 K C 2.139 178.757 176.600 0.030 0.000 1.051 130 K CA 1.457 57.778 56.287 0.057 0.000 0.941 130 K CB -0.378 32.156 32.500 0.056 0.000 0.719 130 K HN 0.425 nan 8.250 nan 0.000 0.440 131 L N 1.831 123.077 121.223 0.037 0.000 2.042 131 L HA -0.178 4.163 4.340 0.002 0.000 0.210 131 L C 1.976 178.814 176.870 -0.054 0.000 1.076 131 L CA 1.475 56.254 54.840 -0.101 0.000 0.749 131 L CB -0.385 41.461 42.059 -0.355 0.000 0.893 131 L HN 0.142 nan 8.230 nan 0.000 0.432 132 L N -0.982 120.262 121.223 0.036 0.000 2.017 132 L HA -0.238 4.104 4.340 0.002 0.000 0.208 132 L C 2.221 179.064 176.870 -0.046 0.000 1.073 132 L CA 1.501 56.351 54.840 0.017 0.000 0.745 132 L CB -0.665 41.438 42.059 0.074 0.000 0.894 132 L HN 0.293 nan 8.230 nan 0.000 0.432 133 D N -0.347 120.041 120.400 -0.021 0.000 2.178 133 D HA -0.155 4.487 4.640 0.002 0.000 0.202 133 D C 2.034 178.291 176.300 -0.072 0.000 0.974 133 D CA 0.850 54.826 54.000 -0.041 0.000 0.841 133 D CB 0.024 40.824 40.800 0.001 0.000 0.953 133 D HN 0.123 nan 8.370 nan 0.000 0.478 134 L N 1.231 122.414 121.223 -0.067 0.000 2.046 134 L HA -0.125 4.216 4.340 0.002 0.000 0.208 134 L C 2.090 178.894 176.870 -0.110 0.000 1.077 134 L CA 1.773 56.567 54.840 -0.078 0.000 0.747 134 L CB -0.400 41.609 42.059 -0.083 0.000 0.896 134 L HN -0.042 nan 8.230 nan 0.000 0.432 135 E N -0.417 119.698 120.200 -0.141 0.000 2.153 135 E HA -0.232 4.119 4.350 0.002 0.000 0.194 135 E C 1.295 177.717 176.600 -0.296 0.000 0.988 135 E CA 1.282 57.579 56.400 -0.171 0.000 0.811 135 E CB -0.022 29.585 29.700 -0.154 0.000 0.746 135 E HN 0.640 nan 8.360 nan 0.000 0.466 136 E N 0.129 120.087 120.200 -0.403 0.000 2.403 136 E HA 0.037 4.388 4.350 0.002 0.000 0.188 136 E C -0.541 175.881 176.600 -0.297 0.000 1.056 136 E CA -0.077 55.836 56.400 -0.812 0.000 0.892 136 E CB 0.212 29.421 29.700 -0.819 0.000 1.049 136 E HN 0.151 nan 8.360 nan 0.000 0.465 137 K N 0.696 121.024 120.400 -0.121 0.000 3.129 137 K HA -0.221 4.100 4.320 0.002 0.000 0.273 137 K C -0.339 176.277 176.600 0.027 0.000 1.123 137 K CA 0.585 56.877 56.287 0.009 0.000 0.800 137 K CB -1.197 31.372 32.500 0.114 0.000 1.238 137 K HN 0.158 nan 8.250 nan 0.000 0.492 138 R N 0.292 120.789 120.500 -0.003 0.000 2.668 138 R HA 0.376 4.717 4.340 0.002 0.000 0.279 138 R C -2.462 173.844 176.300 0.009 0.000 0.976 138 R CA -2.144 53.965 56.100 0.016 0.000 0.978 138 R CB 0.778 31.088 30.300 0.017 0.000 1.133 138 R HN -0.142 nan 8.270 nan 0.000 0.484 139 P HA 0.055 nan 4.420 nan 0.000 0.271 139 P C -0.676 176.632 177.300 0.013 0.000 1.216 139 P CA -0.313 62.795 63.100 0.013 0.000 0.776 139 P CB 0.848 32.558 31.700 0.017 0.000 0.881 140 V N 0.000 119.919 119.914 0.009 0.000 2.409 140 V HA 0.000 4.121 4.120 0.002 0.000 0.244 140 V CA 0.000 62.307 62.300 0.012 0.000 1.235 140 V CB 0.000 31.828 31.823 0.008 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556