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 3e1o_1_L DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIRE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.115 176.300 -0.309 0.000 1.140 1 M CA 0.000 55.094 55.300 -0.343 0.000 0.988 1 M CB 0.000 32.322 32.600 -0.464 0.000 1.302 2 K N 2.352 122.653 120.400 -0.165 0.000 2.402 2 K HA 0.302 4.620 4.320 -0.004 0.000 0.285 2 K C 0.359 176.892 176.600 -0.111 0.000 1.054 2 K CA 0.287 56.503 56.287 -0.120 0.000 1.001 2 K CB 0.726 33.186 32.500 -0.068 0.000 0.946 2 K HN 0.803 nan 8.250 nan 0.000 0.473 3 G N 2.042 110.779 108.800 -0.105 0.000 2.557 3 G HA2 -0.013 3.945 3.960 -0.004 0.000 0.292 3 G HA3 -0.013 3.945 3.960 -0.004 0.000 0.292 3 G C -0.596 174.297 174.900 -0.013 0.000 1.237 3 G CA -0.462 44.602 45.100 -0.059 0.000 0.978 3 G HN 0.678 nan 8.290 nan 0.000 0.498 4 D N -0.884 119.529 120.400 0.021 0.000 2.351 4 D HA 0.089 4.727 4.640 -0.004 0.000 0.251 4 D C 1.353 177.696 176.300 0.071 0.000 1.137 4 D CA -0.137 53.897 54.000 0.056 0.000 0.879 4 D CB 1.213 42.065 40.800 0.086 0.000 1.181 4 D HN 0.159 nan 8.370 nan 0.000 0.448 5 T N 3.699 118.282 114.554 0.050 0.000 2.684 5 T HA -0.206 4.142 4.350 -0.004 0.000 0.267 5 T C 1.759 176.469 174.700 0.017 0.000 1.036 5 T CA 1.426 63.539 62.100 0.022 0.000 1.148 5 T CB -0.027 68.841 68.868 -0.001 0.000 0.863 5 T HN 0.491 nan 8.240 nan 0.000 0.436 6 K N 0.565 120.989 120.400 0.039 0.000 2.148 6 K HA -0.044 4.274 4.320 -0.004 0.000 0.204 6 K C 2.127 178.770 176.600 0.072 0.000 1.050 6 K CA 0.738 56.988 56.287 -0.062 0.000 0.942 6 K CB -0.249 32.140 32.500 -0.184 0.000 0.724 6 K HN 0.122 nan 8.250 nan 0.000 0.446 7 V N 1.389 121.474 119.914 0.285 0.000 2.343 7 V HA -0.267 3.851 4.120 -0.004 0.000 0.247 7 V C 2.161 178.367 176.094 0.187 0.000 1.051 7 V CA 1.795 64.288 62.300 0.321 0.000 1.036 7 V CB -0.354 31.612 31.823 0.240 0.000 0.654 7 V HN 0.326 nan 8.190 nan 0.000 0.451 8 I N 0.438 121.069 120.570 0.101 0.000 2.179 8 I HA -0.233 3.935 4.170 -0.004 0.000 0.242 8 I C 2.394 178.523 176.117 0.020 0.000 1.088 8 I CA 1.490 62.824 61.300 0.057 0.000 1.357 8 I CB -0.578 37.438 38.000 0.027 0.000 1.051 8 I HN 0.356 nan 8.210 nan 0.000 0.409 9 N N 0.319 118.996 118.700 -0.038 0.000 2.104 9 N HA -0.220 4.518 4.740 -0.004 0.000 0.190 9 N C 1.833 177.272 175.510 -0.120 0.000 1.024 9 N CA 1.546 54.523 53.050 -0.121 0.000 0.853 9 N CB -0.589 37.762 38.487 -0.227 0.000 1.008 9 N HN 0.314 nan 8.380 nan 0.000 0.424 10 Y N 1.027 121.284 120.300 -0.072 0.000 2.097 10 Y HA -0.114 4.434 4.550 -0.004 0.000 0.282 10 Y C 2.198 178.029 175.900 -0.114 0.000 1.152 10 Y CA 0.724 58.776 58.100 -0.079 0.000 1.136 10 Y CB -0.716 37.724 38.460 -0.034 0.000 0.975 10 Y HN -0.038 nan 8.280 nan 0.000 0.498 11 L N 0.386 121.665 121.223 0.094 0.000 2.013 11 L HA -0.274 4.064 4.340 -0.004 0.000 0.212 11 L C 2.117 178.885 176.870 -0.170 0.000 1.073 11 L CA 1.643 56.457 54.840 -0.044 0.000 0.753 11 L CB -1.383 40.735 42.059 0.099 0.000 0.890 11 L HN 0.275 nan 8.230 nan 0.000 0.432 12 N N -0.266 118.391 118.700 -0.071 0.000 2.104 12 N HA -0.246 4.492 4.740 -0.004 0.000 0.190 12 N C 1.905 177.347 175.510 -0.113 0.000 1.024 12 N CA 1.409 54.411 53.050 -0.080 0.000 0.853 12 N CB -0.082 38.376 38.487 -0.049 0.000 1.008 12 N HN 0.408 nan 8.380 nan 0.000 0.424 13 K N 1.084 121.424 120.400 -0.101 0.000 2.002 13 K HA -0.037 4.281 4.320 -0.004 0.000 0.209 13 K C 2.190 178.721 176.600 -0.116 0.000 1.048 13 K CA 0.808 57.045 56.287 -0.082 0.000 0.930 13 K CB -0.162 32.312 32.500 -0.043 0.000 0.714 13 K HN 0.053 nan 8.250 nan 0.000 0.438 14 L N 0.934 122.038 121.223 -0.199 0.000 2.012 14 L HA -0.210 4.127 4.340 -0.004 0.000 0.210 14 L C 2.567 179.197 176.870 -0.400 0.000 1.073 14 L CA 0.827 55.469 54.840 -0.331 0.000 0.748 14 L CB -0.731 40.986 42.059 -0.571 0.000 0.891 14 L HN 0.301 nan 8.230 nan 0.000 0.431 15 L N 0.743 121.648 121.223 -0.529 0.000 2.021 15 L HA -0.178 4.160 4.340 -0.004 0.000 0.215 15 L C 2.370 179.210 176.870 -0.049 0.000 1.074 15 L CA 2.376 57.105 54.840 -0.186 0.000 0.760 15 L CB -1.303 40.709 42.059 -0.078 0.000 0.889 15 L HN 0.184 nan 8.230 nan 0.000 0.433 16 G N -0.843 107.915 108.800 -0.069 0.000 2.469 16 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.220 16 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.220 16 G C 1.448 176.339 174.900 -0.016 0.000 1.136 16 G CA 0.969 46.048 45.100 -0.035 0.000 0.759 16 G HN 0.510 nan 8.290 nan 0.000 0.562 17 N N 0.772 119.462 118.700 -0.018 0.000 2.106 17 N HA -0.062 4.676 4.740 -0.004 0.000 0.188 17 N C 2.171 177.713 175.510 0.053 0.000 1.029 17 N CA 1.088 54.147 53.050 0.014 0.000 0.848 17 N CB -0.280 38.221 38.487 0.024 0.000 1.007 17 N HN 0.334 nan 8.380 nan 0.000 0.423 18 E N 1.347 121.606 120.200 0.098 0.000 2.110 18 E HA -0.093 4.254 4.350 -0.004 0.000 0.193 18 E C 2.066 178.722 176.600 0.093 0.000 0.988 18 E CA 0.530 57.026 56.400 0.160 0.000 0.804 18 E CB -0.280 29.583 29.700 0.272 0.000 0.745 18 E HN 0.455 nan 8.360 nan 0.000 0.458 19 L N 0.063 121.320 121.223 0.057 0.000 2.275 19 L HA 0.007 4.345 4.340 -0.004 0.000 0.215 19 L C 2.523 179.392 176.870 -0.001 0.000 1.119 19 L CA 1.032 55.887 54.840 0.025 0.000 0.790 19 L CB -1.445 40.623 42.059 0.014 0.000 0.919 19 L HN -0.028 nan 8.230 nan 0.000 0.443 20 V N 0.706 120.615 119.914 -0.009 0.000 2.488 20 V HA -0.032 4.086 4.120 -0.004 0.000 0.246 20 V C 2.840 178.895 176.094 -0.065 0.000 1.046 20 V CA 1.530 63.807 62.300 -0.038 0.000 1.053 20 V CB -0.367 31.430 31.823 -0.042 0.000 0.679 20 V HN 0.378 nan 8.190 nan 0.000 0.458 21 A N 0.537 123.328 122.820 -0.047 0.000 1.908 21 A HA -0.141 4.177 4.320 -0.004 0.000 0.218 21 A C 2.177 179.755 177.584 -0.011 0.000 1.181 21 A CA 2.307 54.284 52.037 -0.101 0.000 0.627 21 A CB -0.762 18.256 19.000 0.030 0.000 0.818 21 A HN 0.636 nan 8.150 nan 0.000 0.445 22 I N -0.060 120.542 120.570 0.054 0.000 2.163 22 I HA -0.321 3.847 4.170 -0.004 0.000 0.243 22 I C 2.332 178.488 176.117 0.065 0.000 1.085 22 I CA 1.813 63.158 61.300 0.075 0.000 1.347 22 I CB -0.494 37.516 38.000 0.017 0.000 1.044 22 I HN 0.468 nan 8.210 nan 0.000 0.408 23 N N -0.110 118.590 118.700 -0.000 0.000 2.135 23 N HA -0.221 4.517 4.740 -0.004 0.000 0.186 23 N C 1.889 177.381 175.510 -0.030 0.000 1.027 23 N CA 0.695 53.742 53.050 -0.005 0.000 0.849 23 N CB -0.081 38.381 38.487 -0.041 0.000 1.002 23 N HN 0.381 nan 8.380 nan 0.000 0.425 24 Q N 0.165 119.880 119.800 -0.143 0.000 2.084 24 Q HA -0.190 4.148 4.340 -0.004 0.000 0.202 24 Q C 1.354 177.139 176.000 -0.358 0.000 0.978 24 Q CA 1.444 57.044 55.803 -0.339 0.000 0.844 24 Q CB -0.009 28.489 28.738 -0.399 0.000 0.898 24 Q HN 0.404 nan 8.270 nan 0.000 0.426 25 Y N -0.745 119.484 120.300 -0.118 0.000 2.220 25 Y HA -0.151 4.396 4.550 -0.004 0.000 0.291 25 Y C 1.858 177.770 175.900 0.019 0.000 1.129 25 Y CA 0.963 59.047 58.100 -0.026 0.000 1.161 25 Y CB -0.544 37.909 38.460 -0.011 0.000 0.997 25 Y HN 0.206 nan 8.280 nan 0.000 0.522 26 F N -0.418 119.580 119.950 0.080 0.000 2.102 26 F HA -0.231 4.294 4.527 -0.003 0.000 0.298 26 F C 2.389 178.200 175.800 0.019 0.000 1.105 26 F CA 1.245 59.275 58.000 0.050 0.000 1.239 26 F CB -0.557 38.448 39.000 0.008 0.000 0.991 26 F HN -0.032 nan 8.300 nan 0.000 0.474 27 L N -0.299 121.012 121.223 0.146 0.000 1.971 27 L HA -0.353 3.985 4.340 -0.004 0.000 0.215 27 L C 2.492 179.306 176.870 -0.094 0.000 1.072 27 L CA 2.271 57.113 54.840 0.004 0.000 0.758 27 L CB -0.898 41.130 42.059 -0.052 0.000 0.889 27 L HN 0.292 nan 8.230 nan 0.000 0.433 28 H N -0.993 117.988 119.070 -0.147 0.000 2.319 28 H HA -0.229 4.325 4.556 -0.003 0.000 0.297 28 H C 2.250 177.330 175.328 -0.414 0.000 1.097 28 H CA 1.011 56.843 56.048 -0.360 0.000 1.285 28 H CB -0.055 29.633 29.762 -0.122 0.000 1.368 28 H HN 0.560 nan 8.280 nan 0.000 0.495 29 A N 1.456 124.290 122.820 0.023 0.000 1.873 29 A HA -0.225 4.093 4.320 -0.004 0.000 0.218 29 A C 2.278 179.805 177.584 -0.096 0.000 1.193 29 A CA 1.720 53.787 52.037 0.050 0.000 0.629 29 A CB -0.291 18.665 19.000 -0.072 0.000 0.826 29 A HN 0.292 nan 8.150 nan 0.000 0.447 30 R N -1.105 119.248 120.500 -0.245 0.000 2.193 30 R HA 0.098 4.436 4.340 -0.004 0.000 0.213 30 R C 2.085 178.219 176.300 -0.277 0.000 1.055 30 R CA 0.968 56.932 56.100 -0.227 0.000 0.995 30 R CB -0.563 29.616 30.300 -0.201 0.000 0.893 30 R HN 0.637 nan 8.270 nan 0.000 0.459 31 M N -0.379 118.966 119.600 -0.425 0.000 2.077 31 M HA -0.091 4.387 4.480 -0.004 0.000 0.261 31 M C 1.926 177.737 176.300 -0.814 0.000 1.070 31 M CA 1.883 56.722 55.300 -0.768 0.000 1.125 31 M CB -0.385 31.674 32.600 -0.901 0.000 1.339 31 M HN 0.009 nan 8.290 nan 0.000 0.409 32 F N 0.409 120.169 119.950 -0.317 0.000 2.126 32 F HA -0.285 4.240 4.527 -0.004 0.000 0.299 32 F C 2.599 178.383 175.800 -0.026 0.000 1.096 32 F CA 1.312 59.282 58.000 -0.050 0.000 1.255 32 F CB -0.454 38.590 39.000 0.073 0.000 0.997 32 F HN 0.125 nan 8.300 nan 0.000 0.479 33 K N 1.037 121.491 120.400 0.090 0.000 2.009 33 K HA -0.268 4.050 4.320 -0.004 0.000 0.210 33 K C 2.038 178.649 176.600 0.018 0.000 1.049 33 K CA 1.817 58.124 56.287 0.034 0.000 0.929 33 K CB -0.489 31.985 32.500 -0.042 0.000 0.714 33 K HN 0.162 nan 8.250 nan 0.000 0.440 34 N N -0.258 118.398 118.700 -0.073 0.000 2.061 34 N HA -0.202 4.536 4.740 -0.004 0.000 0.193 34 N C 1.329 176.899 175.510 0.099 0.000 1.030 34 N CA 1.633 54.649 53.050 -0.056 0.000 0.856 34 N CB -0.159 38.216 38.487 -0.188 0.000 1.023 34 N HN 0.396 nan 8.380 nan 0.000 0.424 35 W N 0.217 121.561 121.300 0.072 0.000 2.721 35 W HA 0.152 4.812 4.660 0.000 0.000 0.245 35 W C 1.684 178.246 176.519 0.071 0.000 1.276 35 W CA 1.168 58.561 57.345 0.080 0.000 1.342 35 W CB -1.101 28.432 29.460 0.122 0.000 1.135 35 W HN 0.407 nan 8.180 nan 0.000 0.654 36 G N -0.509 108.449 108.800 0.264 0.000 2.175 36 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.244 36 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.244 36 G C 0.085 175.071 174.900 0.144 0.000 0.982 36 G CA -0.193 45.003 45.100 0.161 0.000 0.641 36 G HN 0.029 nan 8.290 nan 0.000 0.527 37 L N 1.204 122.555 121.223 0.213 0.000 2.511 37 L HA 0.372 4.710 4.340 -0.004 0.000 0.239 37 L C 1.837 178.756 176.870 0.082 0.000 1.400 37 L CA 0.577 55.500 54.840 0.138 0.000 1.226 37 L CB -0.092 42.087 42.059 0.200 0.000 1.475 37 L HN 0.278 nan 8.230 nan 0.000 0.428 38 K N 0.251 120.681 120.400 0.049 0.000 2.144 38 K HA -0.216 4.102 4.320 -0.004 0.000 0.209 38 K C 2.245 178.845 176.600 -0.000 0.000 1.047 38 K CA 1.429 57.727 56.287 0.020 0.000 0.927 38 K CB 0.044 32.544 32.500 0.001 0.000 0.716 38 K HN 0.243 nan 8.250 nan 0.000 0.454 39 R N -0.176 120.312 120.500 -0.021 0.000 2.115 39 R HA -0.044 4.294 4.340 -0.004 0.000 0.226 39 R C 1.755 178.046 176.300 -0.014 0.000 1.100 39 R CA 0.901 56.984 56.100 -0.029 0.000 0.980 39 R CB -0.159 30.110 30.300 -0.051 0.000 0.875 39 R HN 0.170 nan 8.270 nan 0.000 0.445 40 L N 0.848 122.040 121.223 -0.052 0.000 2.162 40 L HA -0.035 4.303 4.340 -0.004 0.000 0.205 40 L C 2.010 178.929 176.870 0.081 0.000 1.086 40 L CA 1.464 56.242 54.840 -0.102 0.000 0.778 40 L CB -1.127 40.534 42.059 -0.664 0.000 0.928 40 L HN 0.196 nan 8.230 nan 0.000 0.446 41 N N -0.289 118.500 118.700 0.149 0.000 2.084 41 N HA -0.219 4.519 4.740 -0.004 0.000 0.190 41 N C 1.472 177.023 175.510 0.069 0.000 1.030 41 N CA 1.680 54.829 53.050 0.164 0.000 0.849 41 N CB 0.012 38.547 38.487 0.080 0.000 1.012 41 N HN 0.193 nan 8.380 nan 0.000 0.423 42 D N -0.373 120.033 120.400 0.010 0.000 2.092 42 D HA -0.131 4.507 4.640 -0.004 0.000 0.193 42 D C 2.038 178.336 176.300 -0.003 0.000 0.994 42 D CA 1.135 55.127 54.000 -0.013 0.000 0.828 42 D CB -0.534 40.238 40.800 -0.046 0.000 0.963 42 D HN 0.155 nan 8.370 nan 0.000 0.450 43 V N 1.222 121.082 119.914 -0.090 0.000 2.307 43 V HA -0.161 3.957 4.120 -0.004 0.000 0.245 43 V C 2.314 178.238 176.094 -0.283 0.000 1.045 43 V CA 1.491 63.618 62.300 -0.287 0.000 1.024 43 V CB -0.324 31.120 31.823 -0.631 0.000 0.651 43 V HN 0.196 nan 8.190 nan 0.000 0.449 44 E N -0.812 119.312 120.200 -0.127 0.000 2.150 44 E HA -0.220 4.128 4.350 -0.004 0.000 0.193 44 E C 2.053 178.597 176.600 -0.093 0.000 0.985 44 E CA 1.332 57.671 56.400 -0.101 0.000 0.814 44 E CB -0.225 29.646 29.700 0.285 0.000 0.752 44 E HN 0.774 nan 8.360 nan 0.000 0.466 45 Y N 1.301 121.529 120.300 -0.119 0.000 2.145 45 Y HA -0.304 4.244 4.550 -0.004 0.000 0.286 45 Y C 2.523 178.372 175.900 -0.085 0.000 1.145 45 Y CA 2.338 60.367 58.100 -0.119 0.000 1.148 45 Y CB -0.452 37.934 38.460 -0.123 0.000 0.981 45 Y HN 0.125 nan 8.280 nan 0.000 0.507 46 H N 0.085 119.116 119.070 -0.066 0.000 2.353 46 H HA -0.164 4.390 4.556 -0.004 0.000 0.298 46 H C 1.993 177.126 175.328 -0.326 0.000 1.103 46 H CA 2.441 58.385 56.048 -0.173 0.000 1.293 46 H CB -0.202 29.475 29.762 -0.142 0.000 1.372 46 H HN 0.531 nan 8.280 nan 0.000 0.501 47 E N -0.739 119.149 120.200 -0.520 0.000 2.150 47 E HA -0.151 4.196 4.350 -0.004 0.000 0.193 47 E C 2.408 178.634 176.600 -0.623 0.000 0.985 47 E CA 0.859 56.776 56.400 -0.805 0.000 0.814 47 E CB -0.077 28.851 29.700 -1.287 0.000 0.752 47 E HN 0.349 nan 8.360 nan 0.000 0.466 48 S N 0.320 115.774 115.700 -0.410 0.000 2.359 48 S HA -0.158 4.310 4.470 -0.004 0.000 0.224 48 S C 1.866 176.324 174.600 -0.237 0.000 1.035 48 S CA 0.906 59.014 58.200 -0.153 0.000 1.018 48 S CB -0.081 63.125 63.200 0.011 0.000 0.876 48 S HN 0.148 nan 8.310 nan 0.000 0.448 49 I N 2.234 122.572 120.570 -0.386 0.000 2.163 49 I HA -0.152 4.016 4.170 -0.004 0.000 0.243 49 I C 2.304 178.220 176.117 -0.335 0.000 1.085 49 I CA 1.274 62.369 61.300 -0.342 0.000 1.347 49 I CB -1.616 36.171 38.000 -0.355 0.000 1.044 49 I HN 0.384 nan 8.210 nan 0.000 0.408 50 D N 0.708 120.836 120.400 -0.455 0.000 2.106 50 D HA -0.213 4.425 4.640 -0.004 0.000 0.191 50 D C 1.891 177.877 176.300 -0.524 0.000 0.997 50 D CA 1.439 55.161 54.000 -0.463 0.000 0.834 50 D CB 0.231 40.798 40.800 -0.388 0.000 0.956 50 D HN 0.326 nan 8.370 nan 0.000 0.448 51 E N 0.229 120.249 120.200 -0.301 0.000 2.153 51 E HA -0.153 4.195 4.350 -0.004 0.000 0.194 51 E C 2.233 178.788 176.600 -0.075 0.000 0.988 51 E CA 0.506 56.836 56.400 -0.117 0.000 0.811 51 E CB -0.338 29.427 29.700 0.108 0.000 0.746 51 E HN 0.494 nan 8.360 nan 0.000 0.466 52 M N 0.489 120.020 119.600 -0.115 0.000 2.132 52 M HA -0.135 4.343 4.480 -0.004 0.000 0.263 52 M C 2.156 178.419 176.300 -0.062 0.000 1.065 52 M CA 1.367 56.625 55.300 -0.070 0.000 1.122 52 M CB -0.203 32.339 32.600 -0.097 0.000 1.365 52 M HN -0.036 nan 8.290 nan 0.000 0.411 53 K N -0.433 119.890 120.400 -0.129 0.000 2.063 53 K HA -0.188 4.130 4.320 -0.004 0.000 0.208 53 K C 1.688 178.288 176.600 -0.000 0.000 1.048 53 K CA 1.650 57.886 56.287 -0.084 0.000 0.928 53 K CB -0.572 31.857 32.500 -0.119 0.000 0.713 53 K HN 0.580 nan 8.250 nan 0.000 0.442 54 H N 0.353 119.396 119.070 -0.045 0.000 2.290 54 H HA -0.141 4.413 4.556 -0.004 0.000 0.298 54 H C 2.318 177.610 175.328 -0.060 0.000 1.087 54 H CA 0.838 56.830 56.048 -0.093 0.000 1.291 54 H CB -0.081 29.696 29.762 0.025 0.000 1.369 54 H HN 0.304 nan 8.280 nan 0.000 0.492 55 A N 1.114 124.063 122.820 0.216 0.000 1.873 55 A HA -0.285 4.032 4.320 -0.004 0.000 0.218 55 A C 2.084 179.759 177.584 0.151 0.000 1.193 55 A CA 2.064 54.244 52.037 0.239 0.000 0.629 55 A CB -0.622 18.465 19.000 0.146 0.000 0.826 55 A HN 0.442 nan 8.150 nan 0.000 0.447 56 D N -0.627 119.814 120.400 0.068 0.000 2.133 56 D HA -0.188 4.450 4.640 -0.004 0.000 0.195 56 D C 2.150 178.463 176.300 0.023 0.000 0.997 56 D CA 1.609 55.632 54.000 0.038 0.000 0.840 56 D CB -0.238 40.567 40.800 0.008 0.000 0.947 56 D HN 0.482 nan 8.370 nan 0.000 0.452 57 R N -1.285 119.192 120.500 -0.038 0.000 2.073 57 R HA -0.158 4.179 4.340 -0.004 0.000 0.234 57 R C 2.525 178.780 176.300 -0.074 0.000 1.134 57 R CA 1.363 57.399 56.100 -0.106 0.000 0.952 57 R CB -0.483 29.693 30.300 -0.205 0.000 0.850 57 R HN 0.327 nan 8.270 nan 0.000 0.433 58 Y N 0.827 121.164 120.300 0.062 0.000 2.128 58 Y HA -0.195 4.353 4.550 -0.004 0.000 0.284 58 Y C 2.198 178.134 175.900 0.060 0.000 1.154 58 Y CA 1.045 59.181 58.100 0.060 0.000 1.149 58 Y CB -0.539 37.956 38.460 0.059 0.000 0.976 58 Y HN 0.004 nan 8.280 nan 0.000 0.505 59 I N -0.002 120.693 120.570 0.208 0.000 2.163 59 I HA -0.314 3.854 4.170 -0.004 0.000 0.243 59 I C 2.123 178.307 176.117 0.112 0.000 1.085 59 I CA 1.728 63.108 61.300 0.133 0.000 1.347 59 I CB -0.387 37.670 38.000 0.094 0.000 1.044 59 I HN 0.279 nan 8.210 nan 0.000 0.408 60 E N -0.084 120.173 120.200 0.095 0.000 2.208 60 E HA -0.215 4.133 4.350 -0.004 0.000 0.193 60 E C 2.138 178.820 176.600 0.136 0.000 0.988 60 E CA 0.522 56.974 56.400 0.088 0.000 0.828 60 E CB 0.036 29.763 29.700 0.044 0.000 0.763 60 E HN 0.231 nan 8.360 nan 0.000 0.478 61 R N 1.246 121.835 120.500 0.149 0.000 2.055 61 R HA -0.009 4.328 4.340 -0.004 0.000 0.226 61 R C 2.031 178.455 176.300 0.206 0.000 1.135 61 R CA 1.058 57.281 56.100 0.205 0.000 0.959 61 R CB -0.442 29.968 30.300 0.182 0.000 0.854 61 R HN 0.091 nan 8.270 nan 0.000 0.431 62 I N 0.471 121.140 120.570 0.164 0.000 2.151 62 I HA -0.303 3.865 4.170 -0.004 0.000 0.243 62 I C 1.717 177.888 176.117 0.091 0.000 1.080 62 I CA 0.969 62.337 61.300 0.114 0.000 1.339 62 I CB -0.397 37.661 38.000 0.096 0.000 1.039 62 I HN 0.161 nan 8.210 nan 0.000 0.409 63 L N -0.001 121.287 121.223 0.109 0.000 2.046 63 L HA -0.226 4.112 4.340 -0.004 0.000 0.208 63 L C 2.348 179.296 176.870 0.130 0.000 1.077 63 L CA 1.840 56.739 54.840 0.098 0.000 0.747 63 L CB -1.332 40.786 42.059 0.098 0.000 0.896 63 L HN 0.220 nan 8.230 nan 0.000 0.432 64 F N 0.020 119.990 119.950 0.032 0.000 2.186 64 F HA -0.147 4.377 4.527 -0.004 0.000 0.299 64 F C 1.987 177.804 175.800 0.029 0.000 1.090 64 F CA 1.281 59.298 58.000 0.028 0.000 1.307 64 F CB -0.292 38.725 39.000 0.028 0.000 1.019 64 F HN -0.014 nan 8.300 nan 0.000 0.489 65 L N 0.556 121.670 121.223 -0.182 0.000 2.650 65 L HA 0.007 4.345 4.340 -0.004 0.000 0.235 65 L C 0.372 177.144 176.870 -0.163 0.000 1.149 65 L CA 0.679 55.363 54.840 -0.260 0.000 0.887 65 L CB -0.965 41.048 42.059 -0.076 0.000 1.021 65 L HN 0.225 nan 8.230 nan 0.000 0.441 66 E N -0.724 119.408 120.200 -0.113 0.000 2.694 66 E HA -0.161 4.187 4.350 -0.004 0.000 0.272 66 E C 0.625 177.206 176.600 -0.032 0.000 1.040 66 E CA 0.262 56.623 56.400 -0.065 0.000 0.809 66 E CB -1.653 27.994 29.700 -0.087 0.000 1.389 66 E HN 0.624 nan 8.360 nan 0.000 0.413 67 G N -0.118 108.676 108.800 -0.011 0.000 2.521 67 G HA2 0.608 4.566 3.960 -0.004 0.000 0.323 67 G HA3 0.608 4.566 3.960 -0.004 0.000 0.323 67 G C -0.690 174.215 174.900 0.009 0.000 1.211 67 G CA -0.800 44.300 45.100 -0.001 0.000 0.979 67 G HN -0.009 nan 8.290 nan 0.000 0.490 68 L N 1.648 122.874 121.223 0.005 0.000 2.277 68 L HA 0.383 4.721 4.340 -0.004 0.000 0.284 68 L C -2.064 174.812 176.870 0.011 0.000 1.028 68 L CA -2.444 52.401 54.840 0.008 0.000 0.835 68 L CB 0.868 42.927 42.059 -0.000 0.000 1.215 68 L HN 0.221 nan 8.230 nan 0.000 0.425 69 P HA 0.085 nan 4.420 nan 0.000 0.267 69 P C -0.315 176.992 177.300 0.011 0.000 1.205 69 P CA -0.099 63.017 63.100 0.026 0.000 0.765 69 P CB 0.502 32.227 31.700 0.043 0.000 0.828 70 N N 3.273 121.974 118.700 0.002 0.000 2.485 70 N HA 0.164 4.901 4.740 -0.004 0.000 0.243 70 N C -0.456 175.051 175.510 -0.004 0.000 0.987 70 N CA -0.245 52.801 53.050 -0.007 0.000 0.940 70 N CB -0.015 38.461 38.487 -0.018 0.000 1.122 70 N HN 0.123 nan 8.380 nan 0.000 0.509 71 L N 2.803 124.025 121.223 -0.002 0.000 2.818 71 L HA 0.290 4.628 4.340 -0.004 0.000 0.243 71 L C 1.706 178.570 176.870 -0.010 0.000 1.185 71 L CA 0.112 54.951 54.840 -0.003 0.000 0.988 71 L CB 0.334 42.394 42.059 0.002 0.000 1.292 71 L HN 0.547 nan 8.230 nan 0.000 0.519 72 Q N -0.270 119.522 119.800 -0.012 0.000 2.259 72 Q HA 0.073 4.411 4.340 -0.004 0.000 0.201 72 Q C -0.046 175.944 176.000 -0.017 0.000 0.938 72 Q CA 0.855 56.650 55.803 -0.014 0.000 0.872 72 Q CB 0.567 29.297 28.738 -0.014 0.000 0.971 72 Q HN 0.259 nan 8.270 nan 0.000 0.494 73 D N 0.785 121.174 120.400 -0.019 0.000 2.225 73 D HA 0.281 4.918 4.640 -0.004 0.000 0.248 73 D C -1.079 175.209 176.300 -0.021 0.000 1.096 73 D CA -0.227 53.760 54.000 -0.021 0.000 0.863 73 D CB 1.560 42.345 40.800 -0.024 0.000 1.156 73 D HN 0.128 nan 8.370 nan 0.000 0.450 74 L N 2.200 123.411 121.223 -0.021 0.000 2.349 74 L HA 0.493 4.831 4.340 -0.004 0.000 0.278 74 L C 0.552 177.409 176.870 -0.022 0.000 0.996 74 L CA -0.367 54.459 54.840 -0.022 0.000 0.825 74 L CB 1.657 43.702 42.059 -0.023 0.000 1.243 74 L HN 0.405 nan 8.230 nan 0.000 0.412 75 G N 2.881 111.667 108.800 -0.023 0.000 2.647 75 G HA2 0.059 4.017 3.960 -0.004 0.000 0.271 75 G HA3 0.059 4.017 3.960 -0.004 0.000 0.271 75 G C -0.518 174.369 174.900 -0.023 0.000 1.300 75 G CA -0.598 44.489 45.100 -0.022 0.000 0.997 75 G HN 0.686 nan 8.290 nan 0.000 0.533 76 K N -0.085 120.303 120.400 -0.020 0.000 2.349 76 K HA 0.170 4.488 4.320 -0.004 0.000 0.289 76 K C -0.356 176.228 176.600 -0.026 0.000 1.064 76 K CA -0.618 55.657 56.287 -0.019 0.000 0.947 76 K CB 0.213 32.706 32.500 -0.012 0.000 1.007 76 K HN 0.085 nan 8.250 nan 0.000 0.478 77 L N 4.024 125.228 121.223 -0.032 0.000 2.453 77 L HA 0.061 4.398 4.340 -0.004 0.000 0.272 77 L C 0.152 177.007 176.870 -0.026 0.000 1.182 77 L CA 0.577 55.390 54.840 -0.046 0.000 0.858 77 L CB 0.431 42.459 42.059 -0.053 0.000 1.120 77 L HN 0.586 nan 8.230 nan 0.000 0.474 78 N N 3.730 122.418 118.700 -0.021 0.000 2.531 78 N HA 0.272 5.010 4.740 -0.004 0.000 0.268 78 N C 0.303 175.849 175.510 0.060 0.000 1.023 78 N CA -0.452 52.609 53.050 0.017 0.000 0.896 78 N CB 0.750 39.252 38.487 0.025 0.000 1.233 78 N HN 0.340 nan 8.380 nan 0.000 0.512 79 I N 1.422 122.038 120.570 0.077 0.000 2.385 79 I HA 0.303 4.471 4.170 -0.004 0.000 0.244 79 I C 1.419 177.677 176.117 0.235 0.000 1.089 79 I CA 1.211 62.613 61.300 0.171 0.000 1.410 79 I CB -1.763 36.288 38.000 0.085 0.000 1.117 79 I HN 0.731 nan 8.210 nan 0.000 0.429 80 G N 1.262 110.138 108.800 0.126 0.000 2.730 80 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.686 80 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.686 80 G C 0.090 175.056 174.900 0.111 0.000 1.343 80 G CA -0.100 45.060 45.100 0.099 0.000 0.826 80 G HN 0.382 nan 8.290 nan 0.000 0.582 81 E N -0.192 120.079 120.200 0.117 0.000 2.514 81 E HA 0.235 4.583 4.350 -0.004 0.000 0.215 81 E C 0.263 177.006 176.600 0.240 0.000 0.946 81 E CA 0.646 57.150 56.400 0.173 0.000 1.038 81 E CB 0.567 30.340 29.700 0.121 0.000 1.069 81 E HN 0.779 nan 8.360 nan 0.000 0.503 82 D N -1.528 118.970 120.400 0.163 0.000 2.523 82 D HA 0.158 4.796 4.640 -0.004 0.000 0.236 82 D C 0.989 177.407 176.300 0.197 0.000 1.094 82 D CA -0.852 53.225 54.000 0.129 0.000 0.942 82 D CB 1.185 41.984 40.800 -0.001 0.000 1.447 82 D HN -0.264 nan 8.370 nan 0.000 0.479 83 V N 0.209 120.280 119.914 0.261 0.000 2.233 83 V HA -0.321 3.796 4.120 -0.004 0.000 0.252 83 V C 2.329 178.524 176.094 0.170 0.000 1.063 83 V CA 2.473 64.996 62.300 0.372 0.000 1.032 83 V CB -0.794 31.210 31.823 0.302 0.000 0.645 83 V HN 0.732 nan 8.190 nan 0.000 0.446 84 E N -0.316 119.914 120.200 0.050 0.000 2.012 84 E HA -0.306 4.042 4.350 -0.004 0.000 0.197 84 E C 2.360 178.971 176.600 0.018 0.000 1.007 84 E CA 1.807 58.199 56.400 -0.014 0.000 0.816 84 E CB -0.193 29.475 29.700 -0.052 0.000 0.762 84 E HN 0.692 nan 8.360 nan 0.000 0.451 85 E N -0.035 120.182 120.200 0.029 0.000 2.114 85 E HA -0.258 4.090 4.350 -0.004 0.000 0.199 85 E C 2.261 178.884 176.600 0.038 0.000 1.008 85 E CA 2.282 58.704 56.400 0.035 0.000 0.810 85 E CB -0.114 29.613 29.700 0.045 0.000 0.739 85 E HN 0.394 nan 8.360 nan 0.000 0.456 86 M N -1.061 118.547 119.600 0.013 0.000 2.193 86 M HA -0.059 4.419 4.480 -0.004 0.000 0.265 86 M C 1.939 178.220 176.300 -0.032 0.000 1.071 86 M CA 0.895 56.110 55.300 -0.141 0.000 1.140 86 M CB -0.319 31.937 32.600 -0.573 0.000 1.369 86 M HN 0.024 nan 8.290 nan 0.000 0.423 87 L N 1.150 122.425 121.223 0.086 0.000 2.042 87 L HA -0.090 4.247 4.340 -0.004 0.000 0.210 87 L C 2.841 179.782 176.870 0.117 0.000 1.076 87 L CA 1.872 56.800 54.840 0.147 0.000 0.749 87 L CB -1.247 40.855 42.059 0.071 0.000 0.893 87 L HN 0.399 nan 8.230 nan 0.000 0.432 88 R N -1.474 119.065 120.500 0.066 0.000 2.096 88 R HA -0.142 4.196 4.340 -0.004 0.000 0.235 88 R C 2.584 178.929 176.300 0.075 0.000 1.127 88 R CA 1.350 57.481 56.100 0.052 0.000 0.968 88 R CB -0.178 30.138 30.300 0.025 0.000 0.861 88 R HN 0.316 nan 8.270 nan 0.000 0.440 89 S N 0.521 116.278 115.700 0.095 0.000 2.356 89 S HA -0.152 4.316 4.470 -0.004 0.000 0.223 89 S C 1.287 175.950 174.600 0.104 0.000 1.032 89 S CA 1.602 59.865 58.200 0.105 0.000 1.005 89 S CB -0.222 63.065 63.200 0.146 0.000 0.867 89 S HN 0.312 nan 8.310 nan 0.000 0.449 90 D N 1.039 121.536 120.400 0.162 0.000 2.149 90 D HA -0.108 4.529 4.640 -0.004 0.000 0.198 90 D C 1.890 178.264 176.300 0.124 0.000 0.990 90 D CA 1.022 55.081 54.000 0.097 0.000 0.839 90 D CB -0.488 40.474 40.800 0.269 0.000 0.948 90 D HN 0.385 nan 8.370 nan 0.000 0.460 91 L N 0.897 122.210 121.223 0.151 0.000 2.027 91 L HA -0.012 4.326 4.340 -0.004 0.000 0.206 91 L C 2.144 179.073 176.870 0.098 0.000 1.074 91 L CA 1.833 56.756 54.840 0.139 0.000 0.745 91 L CB -0.772 41.354 42.059 0.111 0.000 0.898 91 L HN -0.039 nan 8.230 nan 0.000 0.433 92 A N -0.629 122.234 122.820 0.072 0.000 1.978 92 A HA -0.200 4.118 4.320 -0.004 0.000 0.220 92 A C 2.225 179.838 177.584 0.048 0.000 1.170 92 A CA 2.018 54.087 52.037 0.053 0.000 0.636 92 A CB -0.923 18.101 19.000 0.041 0.000 0.810 92 A HN 0.499 nan 8.150 nan 0.000 0.448 93 L N -0.308 120.940 121.223 0.042 0.000 2.068 93 L HA -0.044 4.293 4.340 -0.004 0.000 0.204 93 L C 2.232 179.136 176.870 0.057 0.000 1.076 93 L CA 1.947 56.801 54.840 0.023 0.000 0.753 93 L CB -0.630 41.410 42.059 -0.031 0.000 0.910 93 L HN 0.364 nan 8.230 nan 0.000 0.439 94 E N -0.457 119.802 120.200 0.098 0.000 2.110 94 E HA -0.212 4.136 4.350 -0.004 0.000 0.193 94 E C 2.179 178.851 176.600 0.120 0.000 0.988 94 E CA 1.026 57.520 56.400 0.157 0.000 0.804 94 E CB -0.291 29.556 29.700 0.244 0.000 0.745 94 E HN 0.297 nan 8.360 nan 0.000 0.458 95 L N 1.743 123.024 121.223 0.096 0.000 2.046 95 L HA -0.168 4.170 4.340 -0.004 0.000 0.208 95 L C 1.830 178.735 176.870 0.057 0.000 1.077 95 L CA 1.665 56.549 54.840 0.073 0.000 0.747 95 L CB -0.834 41.262 42.059 0.062 0.000 0.896 95 L HN 0.008 nan 8.230 nan 0.000 0.432 96 D N -0.978 119.452 120.400 0.051 0.000 2.178 96 D HA -0.092 4.546 4.640 -0.004 0.000 0.202 96 D C 2.095 178.421 176.300 0.044 0.000 0.974 96 D CA 1.295 55.319 54.000 0.040 0.000 0.841 96 D CB -0.121 40.698 40.800 0.030 0.000 0.953 96 D HN 0.390 nan 8.370 nan 0.000 0.478 97 G N 0.462 109.296 108.800 0.057 0.000 2.464 97 G HA2 -0.042 3.916 3.960 -0.004 0.000 0.217 97 G HA3 -0.042 3.916 3.960 -0.004 0.000 0.217 97 G C 1.649 176.584 174.900 0.059 0.000 1.138 97 G CA 0.803 45.940 45.100 0.062 0.000 0.793 97 G HN 0.348 nan 8.290 nan 0.000 0.539 98 A N 0.744 123.601 122.820 0.062 0.000 1.897 98 A HA 0.101 4.418 4.320 -0.004 0.000 0.215 98 A C 2.154 179.757 177.584 0.031 0.000 1.181 98 A CA 1.910 53.976 52.037 0.049 0.000 0.620 98 A CB -0.360 18.673 19.000 0.054 0.000 0.821 98 A HN 0.344 nan 8.150 nan 0.000 0.443 99 K N 0.133 120.552 120.400 0.032 0.000 2.020 99 K HA -0.223 4.095 4.320 -0.004 0.000 0.212 99 K C 1.816 178.427 176.600 0.019 0.000 1.050 99 K CA 2.041 58.343 56.287 0.025 0.000 0.929 99 K CB -0.337 32.180 32.500 0.028 0.000 0.714 99 K HN 0.670 nan 8.250 nan 0.000 0.443 100 N N 0.301 119.017 118.700 0.027 0.000 2.120 100 N HA -0.161 4.576 4.740 -0.004 0.000 0.188 100 N C 1.908 177.410 175.510 -0.014 0.000 1.024 100 N CA 1.030 54.099 53.050 0.030 0.000 0.852 100 N CB -0.080 38.433 38.487 0.044 0.000 1.003 100 N HN 0.102 nan 8.380 nan 0.000 0.424 101 L N 0.963 122.182 121.223 -0.006 0.000 2.046 101 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 101 L C 2.494 179.332 176.870 -0.054 0.000 1.077 101 L CA 1.246 56.073 54.840 -0.021 0.000 0.747 101 L CB -0.202 41.864 42.059 0.011 0.000 0.896 101 L HN 0.160 nan 8.230 nan 0.000 0.432 102 R N -0.499 119.981 120.500 -0.033 0.000 2.073 102 R HA -0.222 4.116 4.340 -0.004 0.000 0.234 102 R C 2.241 178.501 176.300 -0.068 0.000 1.134 102 R CA 1.736 57.815 56.100 -0.035 0.000 0.952 102 R CB -0.333 29.961 30.300 -0.011 0.000 0.850 102 R HN 0.388 nan 8.270 nan 0.000 0.433 103 E N 0.417 120.569 120.200 -0.079 0.000 2.038 103 E HA -0.227 4.121 4.350 -0.004 0.000 0.195 103 E C 1.966 178.372 176.600 -0.323 0.000 1.000 103 E CA 1.353 57.683 56.400 -0.116 0.000 0.803 103 E CB -0.066 29.613 29.700 -0.035 0.000 0.750 103 E HN 0.378 nan 8.360 nan 0.000 0.448 104 A N 0.974 123.463 122.820 -0.552 0.000 1.908 104 A HA -0.186 4.131 4.320 -0.004 0.000 0.218 104 A C 2.180 179.564 177.584 -0.334 0.000 1.181 104 A CA 1.464 52.998 52.037 -0.838 0.000 0.627 104 A CB -0.700 17.941 19.000 -0.598 0.000 0.818 104 A HN 0.339 nan 8.150 nan 0.000 0.445 105 I N -0.202 120.260 120.570 -0.179 0.000 2.163 105 I HA -0.256 3.911 4.170 -0.004 0.000 0.243 105 I C 2.700 178.770 176.117 -0.078 0.000 1.085 105 I CA 1.282 62.529 61.300 -0.087 0.000 1.347 105 I CB -0.577 37.393 38.000 -0.049 0.000 1.044 105 I HN 0.404 nan 8.210 nan 0.000 0.408 106 G N -0.370 108.387 108.800 -0.072 0.000 2.440 106 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.218 106 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.218 106 G C 1.625 176.498 174.900 -0.045 0.000 1.154 106 G CA 0.935 46.009 45.100 -0.043 0.000 0.767 106 G HN 0.396 nan 8.290 nan 0.000 0.552 107 Y N 1.827 122.035 120.300 -0.154 0.000 2.184 107 Y HA 0.198 4.746 4.550 -0.004 0.000 0.290 107 Y C 2.923 178.759 175.900 -0.106 0.000 1.129 107 Y CA 1.032 59.071 58.100 -0.101 0.000 1.144 107 Y CB -0.508 37.920 38.460 -0.052 0.000 0.995 107 Y HN 0.249 nan 8.280 nan 0.000 0.513 108 A N 0.335 123.045 122.820 -0.185 0.000 1.903 108 A HA -0.334 3.983 4.320 -0.004 0.000 0.219 108 A C 2.220 179.567 177.584 -0.394 0.000 1.191 108 A CA 2.328 54.218 52.037 -0.245 0.000 0.638 108 A CB -1.348 17.593 19.000 -0.099 0.000 0.823 108 A HN 0.673 nan 8.150 nan 0.000 0.451 109 D N -0.292 119.929 120.400 -0.299 0.000 2.123 109 D HA -0.159 4.478 4.640 -0.004 0.000 0.196 109 D C 2.192 178.207 176.300 -0.475 0.000 0.992 109 D CA 1.999 55.809 54.000 -0.317 0.000 0.833 109 D CB 0.015 40.764 40.800 -0.086 0.000 0.954 109 D HN 0.563 nan 8.370 nan 0.000 0.455 110 S N -0.014 115.426 115.700 -0.433 0.000 2.461 110 S HA -0.088 4.380 4.470 -0.004 0.000 0.228 110 S C 2.015 176.294 174.600 -0.535 0.000 1.005 110 S CA 0.871 58.812 58.200 -0.431 0.000 0.942 110 S CB -0.170 62.876 63.200 -0.257 0.000 0.776 110 S HN 0.209 nan 8.310 nan 0.000 0.514 111 V N -2.066 117.478 119.914 -0.617 0.000 3.577 111 V HA 0.418 4.536 4.120 -0.004 0.000 0.294 111 V C 0.444 176.367 176.094 -0.286 0.000 1.317 111 V CA 0.134 62.197 62.300 -0.394 0.000 1.169 111 V CB -2.127 29.467 31.823 -0.381 0.000 1.011 111 V HN 0.586 nan 8.190 nan 0.000 0.426 112 H N -1.088 117.666 119.070 -0.526 0.000 3.237 112 H HA -0.162 4.392 4.556 -0.004 0.000 0.231 112 H C 0.559 175.419 175.328 -0.780 0.000 1.148 112 H CA 1.136 56.699 56.048 -0.809 0.000 1.155 112 H CB -1.570 28.022 29.762 -0.284 0.000 1.210 112 H HN 0.630 nan 8.280 nan 0.000 0.317 113 D N 0.287 120.403 120.400 -0.473 0.000 2.608 113 D HA 0.028 4.666 4.640 -0.004 0.000 0.224 113 D C 0.622 176.799 176.300 -0.206 0.000 1.123 113 D CA -0.041 53.824 54.000 -0.226 0.000 1.030 113 D CB -0.391 40.348 40.800 -0.101 0.000 1.093 113 D HN 0.385 nan 8.370 nan 0.000 0.497 114 Y N 0.722 121.042 120.300 0.034 0.000 2.352 114 Y HA -0.138 4.410 4.550 -0.004 0.000 0.292 114 Y C 2.303 178.219 175.900 0.026 0.000 1.136 114 Y CA 0.712 58.824 58.100 0.020 0.000 1.227 114 Y CB -0.402 38.075 38.460 0.028 0.000 0.991 114 Y HN 0.314 nan 8.280 nan 0.000 0.545 115 V N -1.834 118.181 119.914 0.168 0.000 2.446 115 V HA -0.146 3.971 4.120 -0.004 0.000 0.244 115 V C 2.027 178.175 176.094 0.090 0.000 1.039 115 V CA 2.053 64.424 62.300 0.118 0.000 1.045 115 V CB -0.560 31.326 31.823 0.105 0.000 0.681 115 V HN 0.306 nan 8.190 nan 0.000 0.459 116 S N 0.479 116.234 115.700 0.092 0.000 2.365 116 S HA -0.256 4.212 4.470 -0.004 0.000 0.225 116 S C 2.016 176.655 174.600 0.064 0.000 1.039 116 S CA 2.273 60.525 58.200 0.087 0.000 1.033 116 S CB -0.604 62.652 63.200 0.094 0.000 0.887 116 S HN 0.749 nan 8.310 nan 0.000 0.447 117 R N 1.152 121.680 120.500 0.047 0.000 2.083 117 R HA -0.185 4.153 4.340 -0.004 0.000 0.237 117 R C 1.969 178.295 176.300 0.043 0.000 1.137 117 R CA 2.057 58.180 56.100 0.038 0.000 0.951 117 R CB -0.499 29.831 30.300 0.049 0.000 0.851 117 R HN 0.337 nan 8.270 nan 0.000 0.434 118 D N -0.165 120.270 120.400 0.059 0.000 2.097 118 D HA -0.227 4.411 4.640 -0.004 0.000 0.195 118 D C 2.021 178.326 176.300 0.007 0.000 0.989 118 D CA 1.725 55.748 54.000 0.037 0.000 0.827 118 D CB -0.045 40.782 40.800 0.045 0.000 0.966 118 D HN 0.299 nan 8.370 nan 0.000 0.456 119 M N -0.539 119.063 119.600 0.004 0.000 2.117 119 M HA -0.171 4.307 4.480 -0.004 0.000 0.262 119 M C 1.890 178.156 176.300 -0.057 0.000 1.065 119 M CA 1.285 56.563 55.300 -0.036 0.000 1.114 119 M CB -0.134 32.442 32.600 -0.040 0.000 1.361 119 M HN 0.098 nan 8.290 nan 0.000 0.408 120 M N 0.252 119.848 119.600 -0.007 0.000 2.117 120 M HA -0.202 4.275 4.480 -0.004 0.000 0.262 120 M C 2.101 178.386 176.300 -0.026 0.000 1.065 120 M CA 1.646 56.951 55.300 0.008 0.000 1.114 120 M CB -0.584 32.048 32.600 0.053 0.000 1.361 120 M HN 0.345 nan 8.290 nan 0.000 0.408 121 I N 0.013 120.572 120.570 -0.018 0.000 2.179 121 I HA -0.271 3.897 4.170 -0.004 0.000 0.242 121 I C 2.460 178.554 176.117 -0.039 0.000 1.088 121 I CA 1.110 62.397 61.300 -0.021 0.000 1.357 121 I CB -0.406 37.590 38.000 -0.007 0.000 1.051 121 I HN 0.250 nan 8.210 nan 0.000 0.409 122 E N 0.744 120.915 120.200 -0.047 0.000 2.085 122 E HA -0.190 4.157 4.350 -0.004 0.000 0.194 122 E C 2.239 178.781 176.600 -0.097 0.000 0.994 122 E CA 1.310 57.677 56.400 -0.055 0.000 0.801 122 E CB -0.333 29.341 29.700 -0.044 0.000 0.743 122 E HN 0.528 nan 8.360 nan 0.000 0.453 123 I N 0.565 121.033 120.570 -0.169 0.000 2.179 123 I HA -0.280 3.888 4.170 -0.004 0.000 0.242 123 I C 2.469 178.451 176.117 -0.225 0.000 1.088 123 I CA 0.731 61.823 61.300 -0.347 0.000 1.357 123 I CB -0.271 37.449 38.000 -0.466 0.000 1.051 123 I HN 0.102 nan 8.210 nan 0.000 0.409 124 L N 1.094 122.248 121.223 -0.115 0.000 2.079 124 L HA -0.218 4.120 4.340 -0.004 0.000 0.210 124 L C 2.612 179.451 176.870 -0.051 0.000 1.081 124 L CA 1.749 56.554 54.840 -0.058 0.000 0.752 124 L CB -0.697 41.346 42.059 -0.026 0.000 0.896 124 L HN 0.107 nan 8.230 nan 0.000 0.433 125 R N -0.591 119.878 120.500 -0.052 0.000 2.091 125 R HA -0.187 4.150 4.340 -0.004 0.000 0.238 125 R C 1.827 178.091 176.300 -0.059 0.000 1.136 125 R CA 1.950 58.028 56.100 -0.037 0.000 0.959 125 R CB -0.328 29.956 30.300 -0.026 0.000 0.856 125 R HN 0.432 nan 8.270 nan 0.000 0.437 126 D N 0.356 120.706 120.400 -0.084 0.000 2.117 126 D HA -0.149 4.488 4.640 -0.004 0.000 0.197 126 D C 1.867 177.957 176.300 -0.350 0.000 0.987 126 D CA 1.025 54.938 54.000 -0.146 0.000 0.829 126 D CB -0.158 40.655 40.800 0.022 0.000 0.961 126 D HN 0.270 nan 8.370 nan 0.000 0.460 127 E N 0.722 120.807 120.200 -0.192 0.000 2.051 127 E HA -0.180 4.168 4.350 -0.004 0.000 0.192 127 E C 2.068 178.659 176.600 -0.015 0.000 0.991 127 E CA 0.681 57.028 56.400 -0.090 0.000 0.799 127 E CB -0.325 29.411 29.700 0.060 0.000 0.748 127 E HN 0.390 nan 8.360 nan 0.000 0.449 128 E N 0.258 120.455 120.200 -0.006 0.000 2.097 128 E HA -0.154 4.194 4.350 -0.004 0.000 0.196 128 E C 2.073 178.707 176.600 0.058 0.000 1.000 128 E CA 1.492 57.914 56.400 0.037 0.000 0.804 128 E CB -0.480 29.231 29.700 0.019 0.000 0.740 128 E HN 0.306 nan 8.360 nan 0.000 0.454 129 G N -0.662 108.142 108.800 0.006 0.000 2.459 129 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.217 129 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.217 129 G C 1.106 176.119 174.900 0.190 0.000 1.183 129 G CA 1.405 46.539 45.100 0.057 0.000 0.776 129 G HN 0.433 nan 8.290 nan 0.000 0.552 130 H N 0.011 119.190 119.070 0.182 0.000 2.353 130 H HA 0.015 4.569 4.556 -0.004 0.000 0.300 130 H C 2.649 178.158 175.328 0.301 0.000 1.090 130 H CA 0.741 56.935 56.048 0.244 0.000 1.327 130 H CB -0.003 29.907 29.762 0.245 0.000 1.383 130 H HN 0.312 nan 8.280 nan 0.000 0.508 131 I N 0.718 121.492 120.570 0.339 0.000 2.127 131 I HA -0.304 3.864 4.170 -0.004 0.000 0.241 131 I C 2.430 178.677 176.117 0.217 0.000 1.075 131 I CA 1.459 62.908 61.300 0.248 0.000 1.334 131 I CB -0.199 37.901 38.000 0.166 0.000 1.040 131 I HN 0.271 nan 8.210 nan 0.000 0.405 132 D N -0.068 120.452 120.400 0.199 0.000 2.133 132 D HA -0.290 4.348 4.640 -0.004 0.000 0.192 132 D C 1.873 178.295 176.300 0.204 0.000 1.001 132 D CA 1.537 55.639 54.000 0.169 0.000 0.844 132 D CB -0.260 40.635 40.800 0.159 0.000 0.944 132 D HN 0.435 nan 8.370 nan 0.000 0.447 133 W N 0.366 121.735 121.300 0.116 0.000 2.378 133 W HA -0.127 4.532 4.660 -0.002 0.000 0.313 133 W C 2.077 178.663 176.519 0.111 0.000 1.197 133 W CA 0.753 58.164 57.345 0.110 0.000 1.304 133 W CB -0.504 29.030 29.460 0.123 0.000 1.148 133 W HN -0.031 nan 8.180 nan 0.000 0.494 134 L N 1.089 122.427 121.223 0.191 0.000 2.013 134 L HA -0.235 4.102 4.340 -0.004 0.000 0.212 134 L C 2.257 179.050 176.870 -0.129 0.000 1.073 134 L CA 2.172 56.998 54.840 -0.024 0.000 0.753 134 L CB -1.781 40.402 42.059 0.207 0.000 0.890 134 L HN 0.178 nan 8.230 nan 0.000 0.432 135 E N -1.217 118.965 120.200 -0.029 0.000 2.085 135 E HA -0.196 4.152 4.350 -0.004 0.000 0.194 135 E C 1.975 178.509 176.600 -0.110 0.000 0.994 135 E CA 1.832 58.204 56.400 -0.047 0.000 0.801 135 E CB -0.067 29.636 29.700 0.004 0.000 0.743 135 E HN 0.499 nan 8.360 nan 0.000 0.453 136 T N 1.160 115.631 114.554 -0.139 0.000 2.777 136 T HA -0.127 4.221 4.350 -0.004 0.000 0.266 136 T C 1.578 176.143 174.700 -0.224 0.000 1.040 136 T CA 0.989 63.001 62.100 -0.147 0.000 1.141 136 T CB -0.116 68.683 68.868 -0.115 0.000 0.868 136 T HN 0.084 nan 8.240 nan 0.000 0.444 137 E N 1.261 121.213 120.200 -0.414 0.000 2.077 137 E HA -0.001 4.347 4.350 -0.004 0.000 0.193 137 E C 2.346 178.739 176.600 -0.344 0.000 0.989 137 E CA 0.695 56.865 56.400 -0.383 0.000 0.800 137 E CB -0.568 28.746 29.700 -0.643 0.000 0.746 137 E HN 0.444 nan 8.360 nan 0.000 0.452 138 L N 1.170 122.216 121.223 -0.295 0.000 2.079 138 L HA -0.211 4.127 4.340 -0.004 0.000 0.210 138 L C 1.857 178.604 176.870 -0.204 0.000 1.081 138 L CA 1.160 55.854 54.840 -0.244 0.000 0.752 138 L CB -0.286 41.682 42.059 -0.152 0.000 0.896 138 L HN 0.016 nan 8.230 nan 0.000 0.433 139 D N -0.325 119.983 120.400 -0.154 0.000 2.194 139 D HA -0.074 4.563 4.640 -0.004 0.000 0.204 139 D C 2.376 178.615 176.300 -0.101 0.000 0.964 139 D CA 0.794 54.730 54.000 -0.107 0.000 0.846 139 D CB 0.026 40.784 40.800 -0.070 0.000 0.962 139 D HN 0.255 nan 8.370 nan 0.000 0.490 140 L N 0.466 121.626 121.223 -0.106 0.000 2.093 140 L HA -0.093 4.245 4.340 -0.004 0.000 0.208 140 L C 2.385 179.212 176.870 -0.072 0.000 1.085 140 L CA 0.638 55.460 54.840 -0.031 0.000 0.755 140 L CB -0.246 41.864 42.059 0.085 0.000 0.904 140 L HN 0.010 nan 8.230 nan 0.000 0.435 141 I N -0.608 119.787 120.570 -0.291 0.000 2.264 141 I HA -0.300 3.868 4.170 -0.004 0.000 0.248 141 I C 2.589 178.611 176.117 -0.160 0.000 1.111 141 I CA 1.091 62.170 61.300 -0.367 0.000 1.382 141 I CB -0.303 37.348 38.000 -0.581 0.000 1.060 141 I HN 0.396 nan 8.210 nan 0.000 0.418 142 Q N 0.800 120.524 119.800 -0.127 0.000 2.137 142 Q HA -0.092 4.245 4.340 -0.004 0.000 0.198 142 Q C 2.138 178.110 176.000 -0.045 0.000 0.960 142 Q CA 1.125 56.882 55.803 -0.076 0.000 0.847 142 Q CB -0.208 28.490 28.738 -0.067 0.000 0.915 142 Q HN 0.544 nan 8.270 nan 0.000 0.448 143 K N 0.736 121.114 120.400 -0.037 0.000 2.062 143 K HA -0.000 4.317 4.320 -0.004 0.000 0.205 143 K C 2.114 178.712 176.600 -0.004 0.000 1.051 143 K CA 1.358 57.635 56.287 -0.017 0.000 0.941 143 K CB -0.070 32.424 32.500 -0.011 0.000 0.719 143 K HN 0.291 nan 8.250 nan 0.000 0.440 144 M N -1.116 118.490 119.600 0.009 0.000 2.382 144 M HA 0.254 4.731 4.480 -0.004 0.000 0.247 144 M C 0.296 176.612 176.300 0.026 0.000 1.104 144 M CA 0.414 55.730 55.300 0.026 0.000 1.030 144 M CB 0.744 33.375 32.600 0.052 0.000 1.424 144 M HN 0.074 nan 8.290 nan 0.000 0.486 145 G N 1.823 110.628 108.800 0.008 0.000 2.733 145 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.686 145 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.686 145 G C -0.332 174.582 174.900 0.024 0.000 1.373 145 G CA -0.253 44.847 45.100 0.001 0.000 0.838 145 G HN 0.379 nan 8.290 nan 0.000 0.588 146 L N 0.649 121.874 121.223 0.004 0.000 2.027 146 L HA 0.000 4.338 4.340 -0.004 0.000 0.206 146 L C 2.887 179.801 176.870 0.074 0.000 1.074 146 L CA 3.060 57.915 54.840 0.025 0.000 0.745 146 L CB -0.926 41.124 42.059 -0.015 0.000 0.898 146 L HN 0.814 nan 8.230 nan 0.000 0.433 147 Q N -0.337 119.484 119.800 0.034 0.000 2.045 147 Q HA -0.280 4.058 4.340 -0.004 0.000 0.206 147 Q C 2.097 178.119 176.000 0.038 0.000 0.991 147 Q CA 2.406 58.224 55.803 0.026 0.000 0.851 147 Q CB -0.471 28.271 28.738 0.007 0.000 0.911 147 Q HN 0.691 nan 8.270 nan 0.000 0.418 148 N N -0.634 118.092 118.700 0.043 0.000 2.166 148 N HA -0.194 4.543 4.740 -0.004 0.000 0.186 148 N C 1.681 177.219 175.510 0.047 0.000 1.019 148 N CA 0.796 53.866 53.050 0.034 0.000 0.856 148 N CB -0.141 38.365 38.487 0.032 0.000 0.993 148 N HN 0.231 nan 8.380 nan 0.000 0.426 149 Y N 1.565 121.846 120.300 -0.032 0.000 2.145 149 Y HA -0.191 4.357 4.550 -0.005 0.000 0.286 149 Y C 2.007 177.885 175.900 -0.035 0.000 1.145 149 Y CA 1.187 59.263 58.100 -0.039 0.000 1.148 149 Y CB -0.295 38.135 38.460 -0.051 0.000 0.981 149 Y HN -0.032 nan 8.280 nan 0.000 0.507 150 L N 0.948 122.220 121.223 0.083 0.000 2.042 150 L HA -0.284 4.054 4.340 -0.004 0.000 0.210 150 L C 2.631 179.461 176.870 -0.067 0.000 1.076 150 L CA 2.187 57.029 54.840 0.004 0.000 0.749 150 L CB -1.632 40.455 42.059 0.047 0.000 0.893 150 L HN 0.456 nan 8.230 nan 0.000 0.432 151 Q N -0.682 119.089 119.800 -0.048 0.000 2.124 151 Q HA -0.193 4.144 4.340 -0.004 0.000 0.202 151 Q C 1.982 177.931 176.000 -0.085 0.000 0.977 151 Q CA 1.769 57.543 55.803 -0.049 0.000 0.850 151 Q CB -0.050 28.670 28.738 -0.030 0.000 0.901 151 Q HN 0.484 nan 8.270 nan 0.000 0.429 152 A N 0.274 123.012 122.820 -0.137 0.000 2.216 152 A HA -0.120 4.198 4.320 -0.004 0.000 0.214 152 A C 1.539 179.003 177.584 -0.200 0.000 1.160 152 A CA 0.896 52.832 52.037 -0.168 0.000 0.725 152 A CB -0.048 18.826 19.000 -0.209 0.000 0.784 152 A HN 0.425 nan 8.150 nan 0.000 0.472 153 Q N -0.952 118.719 119.800 -0.216 0.000 2.282 153 Q HA 0.284 4.621 4.340 -0.004 0.000 0.206 153 Q C 1.546 177.500 176.000 -0.076 0.000 0.878 153 Q CA 0.079 55.778 55.803 -0.172 0.000 0.944 153 Q CB -0.109 28.496 28.738 -0.221 0.000 1.100 153 Q HN 0.737 nan 8.270 nan 0.000 0.509 154 I N 0.647 121.183 120.570 -0.056 0.000 2.315 154 I HA -0.193 3.974 4.170 -0.004 0.000 0.248 154 I C 0.650 176.756 176.117 -0.019 0.000 1.117 154 I CA 1.071 62.359 61.300 -0.020 0.000 1.404 154 I CB 0.253 38.243 38.000 -0.016 0.000 1.071 154 I HN 0.054 nan 8.210 nan 0.000 0.419 155 R N 1.208 121.689 120.500 -0.030 0.000 2.598 155 R HA 0.262 4.600 4.340 -0.004 0.000 0.279 155 R C -0.003 176.279 176.300 -0.031 0.000 0.984 155 R CA -0.613 55.471 56.100 -0.026 0.000 0.999 155 R CB 0.956 31.241 30.300 -0.025 0.000 1.114 155 R HN 0.143 nan 8.270 nan 0.000 0.493 156 E N 0.000 120.183 120.200 -0.029 0.000 2.725 156 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 156 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 156 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440