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 1gu1_1_H DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.308 176.300 0.013 0.000 0.893 2 R CA 0.000 56.108 56.100 0.013 0.000 0.921 2 R CB 0.000 30.305 30.300 0.009 0.000 0.687 3 S N 0.626 116.332 115.700 0.010 0.000 2.645 3 S HA 0.250 4.720 4.470 0.000 0.000 0.266 3 S C 1.029 175.637 174.600 0.013 0.000 1.258 3 S CA -0.647 57.560 58.200 0.012 0.000 0.990 3 S CB 0.720 63.928 63.200 0.013 0.000 0.967 3 S HN 0.496 nan 8.310 nan 0.000 0.556 4 L N 1.149 122.385 121.223 0.020 0.000 2.131 4 L HA 0.059 4.399 4.340 0.000 0.000 0.210 4 L C 2.819 179.703 176.870 0.023 0.000 1.092 4 L CA 2.053 56.909 54.840 0.027 0.000 0.759 4 L CB -1.306 40.780 42.059 0.045 0.000 0.903 4 L HN 0.964 nan 8.230 nan 0.000 0.435 5 A N -0.804 122.029 122.820 0.021 0.000 2.014 5 A HA -0.137 4.183 4.320 0.000 0.000 0.218 5 A C 2.040 179.624 177.584 0.001 0.000 1.163 5 A CA 1.501 53.546 52.037 0.014 0.000 0.652 5 A CB -0.406 18.604 19.000 0.015 0.000 0.808 5 A HN 0.456 nan 8.150 nan 0.000 0.449 6 N N -0.324 118.374 118.700 -0.004 0.000 2.395 6 N HA 0.254 4.994 4.740 0.000 0.000 0.175 6 N C 0.316 175.805 175.510 -0.035 0.000 1.029 6 N CA 1.128 54.169 53.050 -0.015 0.000 0.897 6 N CB 0.050 38.531 38.487 -0.011 0.000 0.991 6 N HN 0.484 nan 8.380 nan 0.000 0.441 7 A N 0.304 123.100 122.820 -0.039 0.000 2.594 7 A HA 0.577 4.897 4.320 0.000 0.000 0.295 7 A C -2.788 174.754 177.584 -0.071 0.000 1.071 7 A CA -1.195 50.789 52.037 -0.088 0.000 0.685 7 A CB 1.506 20.443 19.000 -0.104 0.000 1.285 7 A HN -0.174 nan 8.150 nan 0.000 0.405 8 P HA 0.355 nan 4.420 nan 0.000 0.272 8 P C -0.605 176.746 177.300 0.085 0.000 1.230 8 P CA 0.041 63.127 63.100 -0.023 0.000 0.788 8 P CB 0.476 32.154 31.700 -0.036 0.000 0.949 9 I N 1.604 122.248 120.570 0.123 0.000 2.352 9 I HA 0.174 4.344 4.170 0.000 0.000 0.290 9 I C 1.019 177.242 176.117 0.177 0.000 1.036 9 I CA -0.585 60.799 61.300 0.140 0.000 1.336 9 I CB 0.484 38.541 38.000 0.096 0.000 1.407 9 I HN 0.251 nan 8.210 nan 0.000 0.497 10 M N 8.418 128.100 119.600 0.137 0.000 2.162 10 M HA 0.376 4.856 4.480 0.000 0.000 0.356 10 M C -0.740 175.536 176.300 -0.040 0.000 1.303 10 M CA 0.445 55.723 55.300 -0.037 0.000 1.116 10 M CB 0.184 32.603 32.600 -0.302 0.000 1.632 10 M HN 0.354 nan 8.290 nan 0.000 0.469 11 I N 7.464 127.990 120.570 -0.074 0.000 2.390 11 I HA 0.309 4.479 4.170 0.000 0.000 0.283 11 I C -1.178 174.756 176.117 -0.306 0.000 1.016 11 I CA -0.450 60.771 61.300 -0.130 0.000 1.151 11 I CB 0.461 38.442 38.000 -0.031 0.000 1.293 11 I HN 0.592 nan 8.210 nan 0.000 0.458 12 L N 6.639 127.756 121.223 -0.176 0.000 2.322 12 L HA 0.540 4.880 4.340 0.000 0.000 0.281 12 L C -0.299 176.521 176.870 -0.083 0.000 1.014 12 L CA -0.573 54.200 54.840 -0.112 0.000 0.815 12 L CB 1.461 43.531 42.059 0.018 0.000 1.247 12 L HN 0.554 nan 8.230 nan 0.000 0.421 13 N N 1.756 120.422 118.700 -0.058 0.000 2.314 13 N HA 0.388 5.128 4.740 0.000 0.000 0.294 13 N C -0.128 175.412 175.510 0.050 0.000 1.029 13 N CA -0.310 52.735 53.050 -0.008 0.000 0.845 13 N CB 2.752 41.216 38.487 -0.039 0.000 1.321 13 N HN 0.764 nan 8.380 nan 0.000 0.481 14 G N 1.535 110.357 108.800 0.036 0.000 2.508 14 G HA2 0.307 4.267 3.960 0.000 0.000 0.278 14 G HA3 0.307 4.267 3.960 0.000 0.000 0.278 14 G C -2.461 172.411 174.900 -0.047 0.000 1.389 14 G CA -0.808 44.309 45.100 0.028 0.000 1.050 14 G HN 0.274 nan 8.290 nan 0.000 0.522 15 P HA 0.032 nan 4.420 nan 0.000 0.269 15 P C -0.104 177.103 177.300 -0.155 0.000 1.209 15 P CA 0.153 63.131 63.100 -0.204 0.000 0.776 15 P CB 0.689 32.141 31.700 -0.414 0.000 0.876 16 N N -0.180 118.447 118.700 -0.121 0.000 2.961 16 N HA -0.180 4.560 4.740 0.000 0.000 0.223 16 N C 1.061 176.506 175.510 -0.109 0.000 0.866 16 N CA 1.034 54.020 53.050 -0.108 0.000 1.030 16 N CB -1.717 36.699 38.487 -0.117 0.000 1.037 16 N HN 0.403 nan 8.380 nan 0.000 0.608 17 L N 2.015 123.184 121.223 -0.091 0.000 2.456 17 L HA -0.060 4.280 4.340 0.000 0.000 0.224 17 L C 2.125 178.978 176.870 -0.028 0.000 1.148 17 L CA 1.073 55.869 54.840 -0.073 0.000 0.825 17 L CB -0.434 41.612 42.059 -0.021 0.000 0.937 17 L HN 0.346 nan 8.230 nan 0.000 0.450 18 N N 1.107 119.799 118.700 -0.013 0.000 2.272 18 N HA -0.209 4.531 4.740 0.000 0.000 0.185 18 N C 1.398 176.902 175.510 -0.009 0.000 1.014 18 N CA 1.312 54.368 53.050 0.009 0.000 0.870 18 N CB -0.365 38.131 38.487 0.015 0.000 0.975 18 N HN 0.422 nan 8.380 nan 0.000 0.433 19 L N 0.549 121.751 121.223 -0.035 0.000 2.653 19 L HA 0.264 4.604 4.340 0.000 0.000 0.232 19 L C 0.408 177.251 176.870 -0.046 0.000 1.169 19 L CA -0.662 54.157 54.840 -0.035 0.000 0.951 19 L CB -0.218 41.818 42.059 -0.039 0.000 1.181 19 L HN 0.059 nan 8.230 nan 0.000 0.460 20 L N 1.004 122.194 121.223 -0.055 0.000 2.525 20 L HA 0.247 4.587 4.340 0.000 0.000 0.278 20 L C 1.296 178.161 176.870 -0.007 0.000 1.218 20 L CA 1.431 56.239 54.840 -0.053 0.000 0.878 20 L CB 0.552 42.590 42.059 -0.036 0.000 1.127 20 L HN 0.349 nan 8.230 nan 0.000 0.492 21 G N 2.607 111.421 108.800 0.024 0.000 2.234 21 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 21 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 21 G C 0.833 175.749 174.900 0.027 0.000 0.987 21 G CA 0.613 45.733 45.100 0.033 0.000 0.625 21 G HN 0.667 nan 8.290 nan 0.000 0.532 22 Q N -0.227 119.584 119.800 0.018 0.000 2.425 22 Q HA 0.202 4.543 4.340 0.000 0.000 0.204 22 Q C 1.217 177.233 176.000 0.027 0.000 0.933 22 Q CA 1.055 56.868 55.803 0.016 0.000 0.939 22 Q CB 0.269 29.011 28.738 0.006 0.000 1.044 22 Q HN 0.872 nan 8.270 nan 0.000 0.513 23 R N -2.278 118.250 120.500 0.046 0.000 2.774 23 R HA 0.144 4.484 4.340 0.000 0.000 0.279 23 R C -1.243 175.119 176.300 0.104 0.000 1.022 23 R CA -0.949 55.187 56.100 0.060 0.000 0.855 23 R CB 0.335 30.665 30.300 0.050 0.000 1.279 23 R HN -0.243 nan 8.270 nan 0.000 0.485 24 Q N -0.391 119.468 119.800 0.098 0.000 2.452 24 Q HA -0.098 4.242 4.340 0.000 0.000 0.318 24 Q C -1.597 174.473 176.000 0.117 0.000 1.386 24 Q CA 1.030 56.903 55.803 0.117 0.000 0.872 24 Q CB -0.867 27.996 28.738 0.207 0.000 1.151 24 Q HN 0.648 nan 8.270 nan 0.000 0.417 25 P HA -0.171 nan 4.420 nan 0.000 0.220 25 P C 0.741 178.060 177.300 0.031 0.000 1.148 25 P CA 1.378 64.516 63.100 0.064 0.000 0.803 25 P CB 0.267 31.993 31.700 0.044 0.000 0.782 26 E N 0.047 120.252 120.200 0.009 0.000 2.150 26 E HA -0.088 4.262 4.350 0.000 0.000 0.193 26 E C 2.159 178.720 176.600 -0.066 0.000 0.985 26 E CA 0.989 57.378 56.400 -0.019 0.000 0.814 26 E CB -1.078 28.610 29.700 -0.019 0.000 0.752 26 E HN 0.325 nan 8.360 nan 0.000 0.466 27 I N -1.137 119.365 120.570 -0.113 0.000 2.385 27 I HA -0.091 4.079 4.170 0.000 0.000 0.244 27 I C 1.371 177.240 176.117 -0.413 0.000 1.089 27 I CA 0.832 61.943 61.300 -0.314 0.000 1.410 27 I CB 0.039 37.754 38.000 -0.475 0.000 1.117 27 I HN 0.022 nan 8.210 nan 0.000 0.429 28 Y N 0.955 121.275 120.300 0.034 0.000 2.458 28 Y HA 0.402 4.952 4.550 -0.000 0.000 0.256 28 Y C 1.230 177.154 175.900 0.040 0.000 1.159 28 Y CA 0.174 58.300 58.100 0.045 0.000 1.261 28 Y CB 0.403 38.891 38.460 0.048 0.000 1.119 28 Y HN 0.242 nan 8.280 nan 0.000 0.524 29 G N 0.025 108.905 108.800 0.132 0.000 2.757 29 G HA2 -0.224 3.736 3.960 0.000 0.000 0.638 29 G HA3 -0.224 3.736 3.960 0.000 0.000 0.638 29 G C 0.354 175.304 174.900 0.084 0.000 1.344 29 G CA -0.133 45.021 45.100 0.089 0.000 0.855 29 G HN 0.088 nan 8.290 nan 0.000 0.537 30 S N 0.296 116.027 115.700 0.051 0.000 2.559 30 S HA 0.243 4.713 4.470 0.000 0.000 0.226 30 S C 0.287 174.900 174.600 0.021 0.000 1.000 30 S CA 0.118 58.339 58.200 0.036 0.000 0.948 30 S CB 0.199 63.413 63.200 0.023 0.000 0.870 30 S HN 0.590 nan 8.310 nan 0.000 0.497 31 D N 3.200 123.613 120.400 0.021 0.000 2.304 31 D HA 0.249 4.889 4.640 0.000 0.000 0.247 31 D C 0.716 177.011 176.300 -0.008 0.000 1.089 31 D CA 0.295 54.293 54.000 -0.004 0.000 0.910 31 D CB 1.332 42.123 40.800 -0.015 0.000 1.199 31 D HN 0.281 nan 8.370 nan 0.000 0.426 32 T N -1.126 113.410 114.554 -0.030 0.000 2.849 32 T HA 0.164 4.515 4.350 0.000 0.000 0.276 32 T C 1.295 175.960 174.700 -0.059 0.000 0.971 32 T CA -0.759 61.322 62.100 -0.033 0.000 0.949 32 T CB 0.785 69.631 68.868 -0.036 0.000 1.093 32 T HN 0.069 nan 8.240 nan 0.000 0.545 33 L N 1.006 122.206 121.223 -0.038 0.000 2.083 33 L HA 0.131 4.471 4.340 0.000 0.000 0.209 33 L C 2.850 179.618 176.870 -0.171 0.000 1.083 33 L CA 2.157 56.979 54.840 -0.030 0.000 0.752 33 L CB -1.560 40.551 42.059 0.086 0.000 0.899 33 L HN 0.953 nan 8.230 nan 0.000 0.433 34 A N -1.053 121.677 122.820 -0.150 0.000 1.933 34 A HA -0.213 4.107 4.320 0.000 0.000 0.218 34 A C 2.001 179.437 177.584 -0.247 0.000 1.175 34 A CA 1.836 53.743 52.037 -0.216 0.000 0.628 34 A CB -0.637 18.287 19.000 -0.126 0.000 0.814 34 A HN 0.457 nan 8.150 nan 0.000 0.444 35 D N -0.206 120.088 120.400 -0.176 0.000 2.144 35 D HA -0.098 4.542 4.640 0.000 0.000 0.199 35 D C 2.087 178.262 176.300 -0.208 0.000 0.984 35 D CA 1.432 55.338 54.000 -0.157 0.000 0.834 35 D CB -0.337 40.403 40.800 -0.100 0.000 0.955 35 D HN 0.246 nan 8.370 nan 0.000 0.465 36 V N 1.084 120.841 119.914 -0.263 0.000 2.343 36 V HA -0.221 3.899 4.120 0.000 0.000 0.247 36 V C 2.481 178.294 176.094 -0.469 0.000 1.051 36 V CA 1.739 63.835 62.300 -0.339 0.000 1.036 36 V CB -0.495 31.076 31.823 -0.420 0.000 0.654 36 V HN 0.207 nan 8.190 nan 0.000 0.451 37 E N 0.541 120.227 120.200 -0.857 0.000 2.058 37 E HA -0.266 4.084 4.350 0.000 0.000 0.194 37 E C 2.220 178.546 176.600 -0.457 0.000 0.997 37 E CA 1.589 57.323 56.400 -1.110 0.000 0.801 37 E CB -0.289 28.604 29.700 -1.344 0.000 0.746 37 E HN 0.555 nan 8.360 nan 0.000 0.450 38 A N 0.948 123.573 122.820 -0.324 0.000 1.933 38 A HA -0.160 4.160 4.320 0.000 0.000 0.218 38 A C 2.219 179.729 177.584 -0.125 0.000 1.175 38 A CA 1.182 53.110 52.037 -0.182 0.000 0.628 38 A CB -0.659 18.254 19.000 -0.146 0.000 0.814 38 A HN 0.345 nan 8.150 nan 0.000 0.444 39 L N -0.892 120.254 121.223 -0.128 0.000 2.046 39 L HA -0.269 4.071 4.340 0.000 0.000 0.208 39 L C 2.707 179.561 176.870 -0.026 0.000 1.077 39 L CA 1.455 56.254 54.840 -0.070 0.000 0.747 39 L CB -0.610 41.407 42.059 -0.070 0.000 0.896 39 L HN 0.513 nan 8.230 nan 0.000 0.432 40 C N -1.402 117.877 119.300 -0.034 0.000 2.446 40 C HA -0.094 4.366 4.460 0.000 0.000 0.277 40 C C 2.796 177.812 174.990 0.044 0.000 1.275 40 C CA 0.185 59.233 59.018 0.050 0.000 1.727 40 C CB -0.417 27.405 27.740 0.137 0.000 2.010 40 C HN 0.331 nan 8.230 nan 0.000 0.486 41 V N 1.376 121.285 119.914 -0.008 0.000 2.295 41 V HA -0.259 3.861 4.120 0.000 0.000 0.246 41 V C 2.542 178.643 176.094 0.012 0.000 1.049 41 V CA 2.273 64.572 62.300 -0.002 0.000 1.024 41 V CB -0.665 31.134 31.823 -0.041 0.000 0.648 41 V HN 0.596 nan 8.190 nan 0.000 0.447 42 K N 0.213 120.613 120.400 0.001 0.000 2.026 42 K HA -0.161 4.159 4.320 0.000 0.000 0.208 42 K C 2.187 178.811 176.600 0.041 0.000 1.048 42 K CA 1.576 57.869 56.287 0.010 0.000 0.929 42 K CB -0.359 32.139 32.500 -0.003 0.000 0.713 42 K HN 0.406 nan 8.250 nan 0.000 0.439 43 A N 0.994 123.854 122.820 0.065 0.000 1.902 43 A HA -0.088 4.232 4.320 0.000 0.000 0.217 43 A C 2.330 180.021 177.584 0.179 0.000 1.181 43 A CA 1.861 53.971 52.037 0.123 0.000 0.623 43 A CB -0.828 18.251 19.000 0.133 0.000 0.818 43 A HN 0.499 nan 8.150 nan 0.000 0.443 44 A N -0.214 122.688 122.820 0.136 0.000 1.930 44 A HA 0.208 4.528 4.320 0.000 0.000 0.217 44 A C 2.470 180.131 177.584 0.129 0.000 1.175 44 A CA 1.874 54.000 52.037 0.149 0.000 0.627 44 A CB -0.935 18.126 19.000 0.102 0.000 0.815 44 A HN 1.051 nan 8.150 nan 0.000 0.443 45 A N 0.003 122.867 122.820 0.074 0.000 1.933 45 A HA 0.136 4.456 4.320 0.000 0.000 0.218 45 A C 2.436 180.026 177.584 0.011 0.000 1.175 45 A CA 1.949 54.008 52.037 0.037 0.000 0.628 45 A CB -0.933 18.077 19.000 0.016 0.000 0.814 45 A HN 1.096 nan 8.150 nan 0.000 0.444 46 A N -1.397 121.414 122.820 -0.014 0.000 2.024 46 A HA -0.175 4.145 4.320 0.000 0.000 0.220 46 A C 1.695 179.102 177.584 -0.294 0.000 1.164 46 A CA 1.406 53.357 52.037 -0.143 0.000 0.643 46 A CB -0.711 18.191 19.000 -0.164 0.000 0.806 46 A HN 0.687 nan 8.150 nan 0.000 0.451 47 H N -1.445 117.640 119.070 0.024 0.000 2.505 47 H HA 0.288 4.844 4.556 0.000 0.000 0.289 47 H C 1.484 176.823 175.328 0.018 0.000 1.052 47 H CA 0.386 56.447 56.048 0.023 0.000 1.156 47 H CB -0.080 29.699 29.762 0.029 0.000 1.507 47 H HN 0.604 nan 8.280 nan 0.000 0.548 48 G N 1.043 109.888 108.800 0.074 0.000 2.179 48 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 48 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 48 G C 0.665 175.600 174.900 0.059 0.000 1.010 48 G CA 0.380 45.511 45.100 0.051 0.000 0.736 48 G HN 0.705 nan 8.290 nan 0.000 0.513 49 G N -1.536 107.313 108.800 0.081 0.000 2.887 49 G HA2 0.982 4.942 3.960 0.000 0.000 0.277 49 G HA3 0.982 4.942 3.960 0.000 0.000 0.277 49 G C -0.067 174.864 174.900 0.052 0.000 1.346 49 G CA 0.566 45.703 45.100 0.063 0.000 1.058 49 G HN 1.360 nan 8.290 nan 0.000 0.535 50 T N -3.225 111.355 114.554 0.045 0.000 2.841 50 T HA 0.709 5.059 4.350 0.000 0.000 0.296 50 T C -0.600 174.135 174.700 0.060 0.000 1.166 50 T CA -0.336 61.788 62.100 0.040 0.000 1.007 50 T CB 1.320 70.198 68.868 0.018 0.000 1.253 50 T HN 1.595 nan 8.240 nan 0.000 0.511 51 V N -1.565 118.390 119.914 0.068 0.000 2.914 51 V HA 0.855 4.975 4.120 0.000 0.000 0.314 51 V C -1.666 174.494 176.094 0.109 0.000 1.084 51 V CA -0.820 61.544 62.300 0.107 0.000 0.963 51 V CB 2.041 33.950 31.823 0.144 0.000 1.025 51 V HN 1.034 nan 8.190 nan 0.000 0.432 52 D N 2.643 123.123 120.400 0.134 0.000 2.408 52 D HA 0.347 4.987 4.640 0.000 0.000 0.261 52 D C -1.420 174.917 176.300 0.062 0.000 1.190 52 D CA -0.240 53.820 54.000 0.100 0.000 0.910 52 D CB 0.964 41.867 40.800 0.172 0.000 1.097 52 D HN 0.575 nan 8.370 nan 0.000 0.522 53 F N 3.724 123.632 119.950 -0.070 0.000 2.405 53 F HA 0.501 5.028 4.527 0.000 0.000 0.355 53 F C 0.039 175.767 175.800 -0.120 0.000 1.121 53 F CA -0.363 57.593 58.000 -0.074 0.000 1.112 53 F CB 0.548 39.514 39.000 -0.057 0.000 1.126 53 F HN 0.127 nan 8.300 nan 0.000 0.481 54 R N 4.084 124.387 120.500 -0.329 0.000 2.808 54 R HA 0.445 4.785 4.340 0.000 0.000 0.272 54 R C -1.522 174.711 176.300 -0.111 0.000 0.995 54 R CA -1.202 54.748 56.100 -0.251 0.000 0.917 54 R CB 2.322 32.227 30.300 -0.658 0.000 1.217 54 R HN 0.495 nan 8.270 nan 0.000 0.471 55 Q N 1.275 121.156 119.800 0.135 0.000 2.345 55 Q HA 0.500 4.840 4.340 0.000 0.000 0.275 55 Q C -1.756 174.453 176.000 0.349 0.000 1.063 55 Q CA -0.298 55.627 55.803 0.204 0.000 0.819 55 Q CB 2.771 31.584 28.738 0.124 0.000 1.356 55 Q HN 0.622 nan 8.270 nan 0.000 0.418 56 S N 2.216 118.054 115.700 0.230 0.000 2.537 56 S HA 0.472 4.942 4.470 0.000 0.000 0.270 56 S C -0.489 174.129 174.600 0.030 0.000 1.142 56 S CA -0.467 57.804 58.200 0.119 0.000 0.870 56 S CB 0.983 64.124 63.200 -0.099 0.000 1.112 56 S HN 0.678 nan 8.310 nan 0.000 0.466 57 N N 1.578 120.235 118.700 -0.072 0.000 2.336 57 N HA 0.108 4.848 4.740 0.000 0.000 0.189 57 N C -0.560 174.828 175.510 -0.203 0.000 1.113 57 N CA 0.389 53.318 53.050 -0.202 0.000 0.858 57 N CB 0.021 38.313 38.487 -0.325 0.000 0.970 57 N HN 0.590 nan 8.380 nan 0.000 0.471 58 H N 0.413 119.513 119.070 0.050 0.000 2.476 58 H HA 0.111 4.667 4.556 0.000 0.000 0.328 58 H C 0.893 176.136 175.328 -0.141 0.000 1.073 58 H CA -0.263 55.773 56.048 -0.019 0.000 1.229 58 H CB 2.333 32.014 29.762 -0.134 0.000 1.432 58 H HN 0.173 nan 8.280 nan 0.000 0.477 59 E N 3.198 123.243 120.200 -0.259 0.000 2.058 59 E HA -0.148 4.202 4.350 0.000 0.000 0.194 59 E C 1.989 178.378 176.600 -0.350 0.000 0.997 59 E CA 1.342 57.380 56.400 -0.603 0.000 0.801 59 E CB -0.178 28.968 29.700 -0.924 0.000 0.746 59 E HN 0.902 nan 8.360 nan 0.000 0.450 60 G N 0.720 109.364 108.800 -0.259 0.000 2.442 60 G HA2 -0.340 3.620 3.960 0.000 0.000 0.219 60 G HA3 -0.340 3.620 3.960 0.000 0.000 0.219 60 G C 1.431 176.142 174.900 -0.315 0.000 1.141 60 G CA 0.946 45.898 45.100 -0.245 0.000 0.763 60 G HN 0.426 nan 8.290 nan 0.000 0.554 61 E N -0.061 119.915 120.200 -0.372 0.000 2.077 61 E HA -0.065 4.285 4.350 0.000 0.000 0.193 61 E C 2.509 178.605 176.600 -0.841 0.000 0.989 61 E CA 0.569 56.575 56.400 -0.657 0.000 0.800 61 E CB -0.190 29.087 29.700 -0.704 0.000 0.746 61 E HN 0.469 nan 8.360 nan 0.000 0.452 62 L N 0.124 121.035 121.223 -0.520 0.000 2.083 62 L HA -0.179 4.161 4.340 0.000 0.000 0.209 62 L C 2.495 179.228 176.870 -0.229 0.000 1.083 62 L CA 0.652 55.322 54.840 -0.284 0.000 0.752 62 L CB -0.345 41.642 42.059 -0.120 0.000 0.899 62 L HN 0.101 nan 8.230 nan 0.000 0.433 63 V N -0.260 119.471 119.914 -0.304 0.000 2.295 63 V HA -0.303 3.817 4.120 0.000 0.000 0.246 63 V C 2.147 177.913 176.094 -0.546 0.000 1.049 63 V CA 1.963 64.031 62.300 -0.386 0.000 1.024 63 V CB -0.505 31.103 31.823 -0.358 0.000 0.648 63 V HN 0.427 nan 8.190 nan 0.000 0.447 64 D N -1.025 119.130 120.400 -0.408 0.000 2.117 64 D HA -0.178 4.462 4.640 0.000 0.000 0.197 64 D C 1.951 178.247 176.300 -0.006 0.000 0.987 64 D CA 1.168 55.023 54.000 -0.241 0.000 0.829 64 D CB -0.242 40.447 40.800 -0.186 0.000 0.961 64 D HN 0.524 nan 8.370 nan 0.000 0.460 65 W N 0.950 122.167 121.300 -0.139 0.000 2.402 65 W HA 0.063 4.723 4.660 0.000 0.000 0.286 65 W C 2.286 178.728 176.519 -0.129 0.000 1.221 65 W CA -0.074 57.203 57.345 -0.114 0.000 1.257 65 W CB -1.024 28.371 29.460 -0.107 0.000 1.120 65 W HN 0.041 nan 8.180 nan 0.000 0.551 66 I N -0.902 119.704 120.570 0.060 0.000 2.252 66 I HA -0.304 3.866 4.170 0.000 0.000 0.245 66 I C 2.253 178.433 176.117 0.104 0.000 1.102 66 I CA 1.491 62.806 61.300 0.025 0.000 1.385 66 I CB -0.735 37.253 38.000 -0.020 0.000 1.064 66 I HN 0.020 nan 8.210 nan 0.000 0.414 67 H N -0.133 118.963 119.070 0.043 0.000 2.421 67 H HA -0.209 4.348 4.556 0.000 0.000 0.298 67 H C 2.195 177.557 175.328 0.055 0.000 1.087 67 H CA 1.228 57.299 56.048 0.039 0.000 1.330 67 H CB 0.088 29.869 29.762 0.031 0.000 1.388 67 H HN 0.409 nan 8.280 nan 0.000 0.526 68 E N 1.077 121.393 120.200 0.194 0.000 2.072 68 E HA -0.167 4.183 4.350 0.000 0.000 0.191 68 E C 2.434 179.113 176.600 0.131 0.000 0.985 68 E CA 0.801 57.291 56.400 0.149 0.000 0.801 68 E CB -0.043 29.743 29.700 0.143 0.000 0.750 68 E HN 0.450 nan 8.360 nan 0.000 0.452 69 A N 1.778 124.604 122.820 0.010 0.000 1.933 69 A HA -0.208 4.112 4.320 0.000 0.000 0.218 69 A C 2.215 179.876 177.584 0.127 0.000 1.175 69 A CA 1.562 53.583 52.037 -0.027 0.000 0.628 69 A CB -0.655 18.248 19.000 -0.163 0.000 0.814 69 A HN 0.296 nan 8.150 nan 0.000 0.444 70 R N -0.298 120.264 120.500 0.103 0.000 2.103 70 R HA -0.130 4.210 4.340 0.000 0.000 0.242 70 R C 1.667 178.023 176.300 0.093 0.000 1.142 70 R CA 1.966 58.122 56.100 0.093 0.000 0.960 70 R CB -0.335 30.019 30.300 0.090 0.000 0.858 70 R HN 0.532 nan 8.270 nan 0.000 0.439 71 L N -0.358 120.929 121.223 0.108 0.000 2.354 71 L HA 0.067 4.407 4.340 0.000 0.000 0.212 71 L C 1.279 178.205 176.870 0.094 0.000 1.091 71 L CA 0.494 55.386 54.840 0.086 0.000 0.828 71 L CB -0.036 42.069 42.059 0.075 0.000 0.973 71 L HN 0.215 nan 8.230 nan 0.000 0.461 72 N N -2.004 116.795 118.700 0.164 0.000 2.171 72 N HA 0.109 4.849 4.740 0.000 0.000 0.212 72 N C -0.231 175.243 175.510 -0.059 0.000 1.184 72 N CA 0.089 53.191 53.050 0.087 0.000 0.888 72 N CB 0.873 39.427 38.487 0.112 0.000 1.038 72 N HN 0.290 nan 8.380 nan 0.000 0.517 73 H N -0.901 118.178 119.070 0.015 0.000 2.771 73 H HA 0.249 4.805 4.556 0.000 0.000 0.367 73 H C 1.063 176.399 175.328 0.013 0.000 1.172 73 H CA -0.940 55.115 56.048 0.011 0.000 1.186 73 H CB 1.345 31.112 29.762 0.008 0.000 1.790 73 H HN 0.052 nan 8.280 nan 0.000 0.556 74 C N -0.767 118.601 119.300 0.114 0.000 2.696 74 C HA 0.718 5.178 4.460 0.000 0.000 0.264 74 C C 0.965 175.995 174.990 0.067 0.000 1.288 74 C CA 0.413 59.471 59.018 0.067 0.000 1.717 74 C CB -1.149 26.614 27.740 0.037 0.000 1.893 74 C HN 0.910 nan 8.230 nan 0.000 0.577 75 G N -0.174 108.679 108.800 0.089 0.000 2.328 75 G HA2 0.513 4.473 3.960 0.000 0.000 0.295 75 G HA3 0.513 4.473 3.960 0.000 0.000 0.295 75 G C -1.941 172.990 174.900 0.052 0.000 1.413 75 G CA -0.685 44.449 45.100 0.057 0.000 0.817 75 G HN 0.253 nan 8.290 nan 0.000 0.546 76 I N 0.353 120.938 120.570 0.025 0.000 2.499 76 I HA 0.437 4.608 4.170 0.000 0.000 0.288 76 I C -0.450 175.666 176.117 -0.002 0.000 1.048 76 I CA -1.107 60.195 61.300 0.002 0.000 1.062 76 I CB 2.339 40.334 38.000 -0.009 0.000 1.238 76 I HN 0.243 nan 8.210 nan 0.000 0.426 77 V N 7.243 127.156 119.914 -0.003 0.000 2.370 77 V HA 0.466 4.586 4.120 0.000 0.000 0.279 77 V C -0.206 175.858 176.094 -0.050 0.000 1.029 77 V CA -0.479 61.811 62.300 -0.016 0.000 0.870 77 V CB 1.831 33.674 31.823 0.033 0.000 0.984 77 V HN 0.521 nan 8.190 nan 0.000 0.451 78 I N 4.561 125.077 120.570 -0.090 0.000 2.498 78 I HA 0.514 4.684 4.170 0.000 0.000 0.290 78 I C -0.681 175.326 176.117 -0.183 0.000 1.032 78 I CA -0.519 60.721 61.300 -0.099 0.000 1.073 78 I CB 1.906 39.871 38.000 -0.058 0.000 1.251 78 I HN 0.586 nan 8.210 nan 0.000 0.426 79 N N 9.256 127.862 118.700 -0.157 0.000 2.699 79 N HA 0.401 5.141 4.740 0.000 0.000 0.232 79 N C -2.186 173.279 175.510 -0.075 0.000 1.027 79 N CA -2.469 50.466 53.050 -0.192 0.000 0.920 79 N CB 1.227 39.645 38.487 -0.115 0.000 1.148 79 N HN 0.327 nan 8.380 nan 0.000 0.509 80 P HA 0.074 nan 4.420 nan 0.000 0.237 80 P C 0.502 177.814 177.300 0.019 0.000 1.178 80 P CA 0.551 63.662 63.100 0.018 0.000 0.766 80 P CB 0.136 31.857 31.700 0.035 0.000 0.876 81 A N 0.633 123.466 122.820 0.023 0.000 5.695 81 A HA -0.278 4.042 4.320 0.000 0.000 0.297 81 A C 1.991 179.560 177.584 -0.026 0.000 1.947 81 A CA 1.668 53.717 52.037 0.020 0.000 0.717 81 A CB -2.132 16.839 19.000 -0.048 0.000 1.252 81 A HN 0.304 nan 8.150 nan 0.000 0.378 82 A N -2.399 120.369 122.820 -0.086 0.000 1.978 82 A HA 0.003 4.323 4.320 0.000 0.000 0.220 82 A C 1.806 179.386 177.584 -0.007 0.000 1.170 82 A CA 2.338 54.373 52.037 -0.003 0.000 0.636 82 A CB -0.862 18.063 19.000 -0.126 0.000 0.810 82 A HN 1.028 nan 8.150 nan 0.000 0.448 83 Y N 0.470 120.776 120.300 0.010 0.000 2.483 83 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 83 Y C 2.750 178.636 175.900 -0.024 0.000 1.143 83 Y CA 0.393 58.494 58.100 0.002 0.000 1.289 83 Y CB -0.187 38.262 38.460 -0.018 0.000 0.983 83 Y HN 0.309 nan 8.280 nan 0.000 0.556 84 S N -0.735 114.940 115.700 -0.041 0.000 2.383 84 S HA -0.203 4.267 4.470 0.000 0.000 0.229 84 S C 1.320 175.838 174.600 -0.136 0.000 1.030 84 S CA 1.385 59.488 58.200 -0.162 0.000 1.002 84 S CB -0.328 62.625 63.200 -0.413 0.000 0.829 84 S HN 0.593 nan 8.310 nan 0.000 0.467 85 H N 0.425 119.632 119.070 0.227 0.000 2.544 85 H HA 0.158 4.714 4.556 0.000 0.000 0.269 85 H C 2.156 177.721 175.328 0.395 0.000 0.970 85 H CA 1.580 57.776 56.048 0.248 0.000 1.219 85 H CB -0.194 29.706 29.762 0.229 0.000 1.421 85 H HN 0.625 nan 8.280 nan 0.000 0.555 86 T N -3.529 111.295 114.554 0.449 0.000 2.958 86 T HA 0.119 4.469 4.350 0.000 0.000 0.256 86 T C 0.929 175.746 174.700 0.196 0.000 0.983 86 T CA -0.221 62.106 62.100 0.379 0.000 0.924 86 T CB 0.085 69.117 68.868 0.273 0.000 1.136 86 T HN 0.019 nan 8.240 nan 0.000 0.506 87 S N 1.540 117.338 115.700 0.164 0.000 2.464 87 S HA 0.446 4.916 4.470 0.000 0.000 0.313 87 S C 1.193 175.650 174.600 -0.238 0.000 1.078 87 S CA -0.599 57.560 58.200 -0.070 0.000 1.096 87 S CB 0.311 63.468 63.200 -0.072 0.000 1.032 87 S HN 0.250 nan 8.310 nan 0.000 0.498 88 V N 5.286 124.915 119.914 -0.476 0.000 2.427 88 V HA -0.145 3.975 4.120 0.000 0.000 0.248 88 V C 2.697 178.663 176.094 -0.214 0.000 1.051 88 V CA 2.146 64.168 62.300 -0.462 0.000 1.048 88 V CB -1.127 30.429 31.823 -0.445 0.000 0.666 88 V HN 0.889 nan 8.190 nan 0.000 0.456 89 A N 0.018 122.729 122.820 -0.182 0.000 1.908 89 A HA -0.191 4.129 4.320 0.000 0.000 0.218 89 A C 2.187 179.703 177.584 -0.113 0.000 1.181 89 A CA 1.976 53.931 52.037 -0.136 0.000 0.627 89 A CB -0.506 18.398 19.000 -0.162 0.000 0.818 89 A HN 0.511 nan 8.150 nan 0.000 0.445 90 I N -0.890 119.608 120.570 -0.121 0.000 2.286 90 I HA -0.185 3.985 4.170 0.000 0.000 0.245 90 I C 2.391 178.490 176.117 -0.030 0.000 1.104 90 I CA 0.953 62.204 61.300 -0.081 0.000 1.397 90 I CB -0.218 37.743 38.000 -0.065 0.000 1.072 90 I HN 0.418 nan 8.210 nan 0.000 0.417 91 L N 0.935 122.149 121.223 -0.016 0.000 2.012 91 L HA -0.269 4.071 4.340 0.000 0.000 0.210 91 L C 1.908 178.788 176.870 0.017 0.000 1.073 91 L CA 2.091 56.946 54.840 0.024 0.000 0.748 91 L CB -0.868 41.226 42.059 0.059 0.000 0.891 91 L HN 0.169 nan 8.230 nan 0.000 0.431 92 D N -0.211 120.185 120.400 -0.005 0.000 2.144 92 D HA -0.125 4.515 4.640 0.000 0.000 0.199 92 D C 2.191 178.517 176.300 0.044 0.000 0.984 92 D CA 1.449 55.457 54.000 0.012 0.000 0.834 92 D CB -0.146 40.650 40.800 -0.006 0.000 0.955 92 D HN 0.538 nan 8.370 nan 0.000 0.465 93 A N 0.489 123.334 122.820 0.042 0.000 1.898 93 A HA -0.107 4.214 4.320 0.000 0.000 0.216 93 A C 2.372 180.010 177.584 0.089 0.000 1.181 93 A CA 0.835 52.930 52.037 0.097 0.000 0.620 93 A CB -0.747 18.237 19.000 -0.026 0.000 0.819 93 A HN 0.217 nan 8.150 nan 0.000 0.442 94 L N -0.165 121.085 121.223 0.045 0.000 2.083 94 L HA -0.199 4.141 4.340 0.000 0.000 0.209 94 L C 2.068 178.965 176.870 0.046 0.000 1.083 94 L CA 1.107 55.973 54.840 0.042 0.000 0.752 94 L CB -0.673 41.404 42.059 0.029 0.000 0.899 94 L HN 0.349 nan 8.230 nan 0.000 0.433 95 N N -0.330 118.396 118.700 0.044 0.000 2.364 95 N HA -0.152 4.588 4.740 0.000 0.000 0.183 95 N C 1.919 177.450 175.510 0.036 0.000 1.022 95 N CA 1.793 54.866 53.050 0.038 0.000 0.883 95 N CB -0.422 38.086 38.487 0.035 0.000 0.965 95 N HN 0.469 nan 8.380 nan 0.000 0.438 96 T N -2.821 111.761 114.554 0.047 0.000 3.035 96 T HA -0.028 4.322 4.350 0.000 0.000 0.268 96 T C 1.367 176.087 174.700 0.033 0.000 1.109 96 T CA 0.359 62.478 62.100 0.032 0.000 1.119 96 T CB -0.651 68.231 68.868 0.023 0.000 0.900 96 T HN 0.110 nan 8.240 nan 0.000 0.503 97 C N 3.654 122.981 119.300 0.046 0.000 3.089 97 C HA 0.245 4.705 4.460 0.000 0.000 0.548 97 C C 0.334 175.343 174.990 0.032 0.000 1.205 97 C CA -1.634 57.410 59.018 0.043 0.000 1.398 97 C CB -2.281 25.489 27.740 0.049 0.000 1.764 97 C HN 0.494 nan 8.230 nan 0.000 0.638 98 D N 1.244 121.658 120.400 0.024 0.000 2.581 98 D HA 0.175 4.815 4.640 0.000 0.000 0.238 98 D C 1.351 177.663 176.300 0.020 0.000 1.145 98 D CA 1.859 55.871 54.000 0.020 0.000 0.866 98 D CB 0.520 41.329 40.800 0.014 0.000 1.151 98 D HN 0.749 nan 8.370 nan 0.000 0.500 99 G N 1.880 110.692 108.800 0.019 0.000 2.245 99 G HA2 -0.316 3.644 3.960 0.000 0.000 0.264 99 G HA3 -0.316 3.644 3.960 0.000 0.000 0.264 99 G C 0.301 175.214 174.900 0.021 0.000 0.985 99 G CA 0.162 45.273 45.100 0.018 0.000 0.625 99 G HN 0.490 nan 8.290 nan 0.000 0.536 100 L N 2.876 124.114 121.223 0.026 0.000 2.331 100 L HA 0.622 4.962 4.340 0.000 0.000 0.278 100 L C -1.768 175.117 176.870 0.024 0.000 1.106 100 L CA -2.095 52.762 54.840 0.029 0.000 0.824 100 L CB 0.589 42.671 42.059 0.038 0.000 1.142 100 L HN -0.056 nan 8.230 nan 0.000 0.443 101 P HA 0.194 nan 4.420 nan 0.000 0.271 101 P C -1.347 175.963 177.300 0.016 0.000 1.216 101 P CA -0.078 63.031 63.100 0.016 0.000 0.771 101 P CB 0.961 32.668 31.700 0.012 0.000 0.864 102 V N 4.356 124.276 119.914 0.011 0.000 2.623 102 V HA 0.334 4.454 4.120 0.000 0.000 0.304 102 V C -0.239 175.854 176.094 -0.002 0.000 1.054 102 V CA -0.632 61.672 62.300 0.005 0.000 0.882 102 V CB 2.469 34.297 31.823 0.008 0.000 1.002 102 V HN 0.209 nan 8.190 nan 0.000 0.424 103 V N 3.903 123.809 119.914 -0.013 0.000 2.487 103 V HA 0.470 4.590 4.120 0.000 0.000 0.298 103 V C -0.149 175.907 176.094 -0.064 0.000 1.028 103 V CA -0.618 61.667 62.300 -0.024 0.000 0.860 103 V CB 1.909 33.725 31.823 -0.011 0.000 0.991 103 V HN 0.960 nan 8.190 nan 0.000 0.427 104 E N 3.775 123.927 120.200 -0.079 0.000 2.216 104 E HA 0.654 5.004 4.350 0.000 0.000 0.279 104 E C -1.613 174.845 176.600 -0.237 0.000 0.997 104 E CA -0.403 55.904 56.400 -0.155 0.000 0.817 104 E CB 1.883 31.523 29.700 -0.100 0.000 1.096 104 E HN 0.474 nan 8.360 nan 0.000 0.393 105 V N 4.986 124.648 119.914 -0.420 0.000 2.656 105 V HA 0.323 4.444 4.120 0.000 0.000 0.307 105 V C -0.840 174.842 176.094 -0.688 0.000 1.051 105 V CA -0.842 61.173 62.300 -0.475 0.000 0.893 105 V CB 1.854 33.303 31.823 -0.623 0.000 0.999 105 V HN 0.706 nan 8.190 nan 0.000 0.426 106 H N 4.577 123.587 119.070 -0.100 0.000 2.658 106 H HA 0.482 5.039 4.556 0.000 0.000 0.337 106 H C 0.731 176.066 175.328 0.011 0.000 1.009 106 H CA -0.508 55.526 56.048 -0.024 0.000 1.231 106 H CB 2.412 32.174 29.762 -0.001 0.000 1.508 106 H HN 0.509 nan 8.280 nan 0.000 0.517 107 I N 1.375 122.055 120.570 0.184 0.000 2.226 107 I HA -0.210 3.960 4.170 0.000 0.000 0.245 107 I C 1.402 177.590 176.117 0.118 0.000 1.100 107 I CA 1.075 62.491 61.300 0.194 0.000 1.374 107 I CB 0.072 38.287 38.000 0.360 0.000 1.057 107 I HN 0.413 nan 8.210 nan 0.000 0.413 108 S N 0.856 116.612 115.700 0.094 0.000 2.652 108 S HA 0.138 4.608 4.470 0.000 0.000 0.270 108 S C 0.153 174.748 174.600 -0.008 0.000 1.243 108 S CA -0.745 57.426 58.200 -0.048 0.000 0.999 108 S CB 1.123 64.199 63.200 -0.207 0.000 0.973 108 S HN 0.217 nan 8.310 nan 0.000 0.544 109 N N 1.420 120.090 118.700 -0.049 0.000 2.482 109 N HA 0.134 4.874 4.740 0.000 0.000 0.242 109 N C 1.155 176.581 175.510 -0.139 0.000 1.100 109 N CA -0.785 52.239 53.050 -0.044 0.000 0.946 109 N CB -0.361 38.126 38.487 0.000 0.000 1.227 109 N HN 0.770 nan 8.380 nan 0.000 0.508 110 I N 0.395 120.798 120.570 -0.277 0.000 2.423 110 I HA -0.209 3.961 4.170 0.000 0.000 0.254 110 I C 0.984 176.882 176.117 -0.366 0.000 1.151 110 I CA 1.157 62.242 61.300 -0.359 0.000 1.421 110 I CB -0.353 37.362 38.000 -0.474 0.000 1.079 110 I HN 0.358 nan 8.210 nan 0.000 0.431 111 H N 1.479 120.473 119.070 -0.127 0.000 2.546 111 H HA 0.028 4.584 4.556 0.000 0.000 0.277 111 H C 1.326 176.496 175.328 -0.262 0.000 1.004 111 H CA 0.915 56.785 56.048 -0.296 0.000 1.231 111 H CB -0.140 29.479 29.762 -0.239 0.000 1.382 111 H HN 0.668 nan 8.280 nan 0.000 0.580 112 Q N 0.258 120.024 119.800 -0.056 0.000 2.282 112 Q HA 0.152 4.492 4.340 0.000 0.000 0.206 112 Q C 0.693 176.685 176.000 -0.013 0.000 0.878 112 Q CA -0.070 55.715 55.803 -0.030 0.000 0.944 112 Q CB 1.027 29.745 28.738 -0.034 0.000 1.100 112 Q HN 0.352 nan 8.270 nan 0.000 0.509 113 R N 0.384 120.879 120.500 -0.009 0.000 2.936 113 R HA 0.291 4.631 4.340 0.000 0.000 0.218 113 R C -0.293 175.926 176.300 -0.135 0.000 1.528 113 R CA -0.883 55.163 56.100 -0.090 0.000 1.005 113 R CB 0.393 30.590 30.300 -0.172 0.000 2.099 113 R HN -0.034 nan 8.270 nan 0.000 0.527 114 E N 1.567 121.525 120.200 -0.403 0.000 2.437 114 E HA -0.024 4.326 4.350 0.000 0.000 0.263 114 E C -1.865 174.219 176.600 -0.860 0.000 1.030 114 E CA -0.808 55.234 56.400 -0.597 0.000 0.934 114 E CB 0.135 29.282 29.700 -0.922 0.000 0.943 114 E HN 0.251 nan 8.360 nan 0.000 0.444 115 P HA -0.167 nan 4.420 nan 0.000 0.218 115 P C 0.717 177.602 177.300 -0.691 0.000 1.148 115 P CA 1.023 63.480 63.100 -1.072 0.000 0.822 115 P CB -0.029 31.409 31.700 -0.436 0.000 0.784 116 F N -0.842 118.884 119.950 -0.373 0.000 2.451 116 F HA 0.034 4.561 4.527 -0.000 0.000 0.299 116 F C 1.575 177.121 175.800 -0.423 0.000 1.101 116 F CA 0.603 58.440 58.000 -0.271 0.000 1.436 116 F CB -1.238 37.656 39.000 -0.177 0.000 1.074 116 F HN -0.214 nan 8.300 nan 0.000 0.553 117 R N -0.343 119.672 120.500 -0.808 0.000 2.317 117 R HA 0.106 4.446 4.340 0.000 0.000 0.208 117 R C 1.279 177.388 176.300 -0.319 0.000 0.914 117 R CA 0.450 55.999 56.100 -0.917 0.000 1.060 117 R CB -0.623 29.229 30.300 -0.747 0.000 1.015 117 R HN 0.541 nan 8.270 nan 0.000 0.498 118 H N -1.032 117.899 119.070 -0.231 0.000 2.502 118 H HA -0.003 4.553 4.556 0.000 0.000 0.283 118 H C 0.582 175.944 175.328 0.058 0.000 1.015 118 H CA 0.282 56.289 56.048 -0.068 0.000 1.298 118 H CB 0.271 30.036 29.762 0.006 0.000 1.411 118 H HN 0.117 nan 8.280 nan 0.000 0.556 119 H N 0.590 119.727 119.070 0.111 0.000 2.457 119 H HA 0.313 4.869 4.556 0.000 0.000 0.335 119 H C -1.037 174.369 175.328 0.130 0.000 1.115 119 H CA -0.362 55.728 56.048 0.070 0.000 1.219 119 H CB 1.948 31.688 29.762 -0.037 0.000 1.471 119 H HN 0.035 nan 8.280 nan 0.000 0.491 120 S N 4.367 119.658 115.700 -0.681 0.000 2.519 120 S HA 0.202 4.672 4.470 0.000 0.000 0.309 120 S C 0.183 174.373 174.600 -0.683 0.000 1.100 120 S CA -0.634 57.290 58.200 -0.459 0.000 1.059 120 S CB 0.591 63.712 63.200 -0.133 0.000 1.008 120 S HN 0.634 nan 8.310 nan 0.000 0.478 121 Y N 3.225 123.352 120.300 -0.288 0.000 2.242 121 Y HA -0.101 4.449 4.550 -0.000 0.000 0.291 121 Y C 2.388 178.261 175.900 -0.044 0.000 1.137 121 Y CA 1.308 59.367 58.100 -0.068 0.000 1.181 121 Y CB -0.147 38.354 38.460 0.068 0.000 0.989 121 Y HN 0.588 nan 8.280 nan 0.000 0.527 122 V N -0.972 119.004 119.914 0.103 0.000 2.392 122 V HA -0.309 3.811 4.120 0.000 0.000 0.249 122 V C 2.107 178.226 176.094 0.041 0.000 1.059 122 V CA 2.115 64.454 62.300 0.065 0.000 1.051 122 V CB -0.753 31.094 31.823 0.040 0.000 0.658 122 V HN 0.358 nan 8.190 nan 0.000 0.455 123 S N -0.633 115.077 115.700 0.016 0.000 2.440 123 S HA -0.253 4.217 4.470 0.000 0.000 0.238 123 S C 1.900 176.519 174.600 0.032 0.000 1.010 123 S CA 1.201 59.414 58.200 0.022 0.000 0.972 123 S CB -0.309 62.898 63.200 0.011 0.000 0.774 123 S HN 0.692 nan 8.310 nan 0.000 0.501 124 Q N 0.186 120.014 119.800 0.047 0.000 2.226 124 Q HA -0.091 4.250 4.340 0.000 0.000 0.204 124 Q C 2.309 178.345 176.000 0.059 0.000 0.975 124 Q CA 1.167 57.012 55.803 0.069 0.000 0.866 124 Q CB -0.056 28.752 28.738 0.117 0.000 0.915 124 Q HN 0.307 nan 8.270 nan 0.000 0.440 125 R N 0.514 121.046 120.500 0.054 0.000 2.191 125 R HA 0.215 4.555 4.340 0.000 0.000 0.196 125 R C 0.031 176.349 176.300 0.031 0.000 0.991 125 R CA 0.712 56.838 56.100 0.042 0.000 1.075 125 R CB -0.198 30.128 30.300 0.044 0.000 1.040 125 R HN 0.064 nan 8.270 nan 0.000 0.526 126 A N 1.698 124.534 122.820 0.026 0.000 2.587 126 A HA -0.037 4.283 4.320 0.000 0.000 0.235 126 A C 0.255 177.849 177.584 0.016 0.000 1.044 126 A CA 0.624 52.670 52.037 0.016 0.000 0.754 126 A CB 0.039 19.044 19.000 0.008 0.000 0.968 126 A HN 0.536 nan 8.150 nan 0.000 0.509 127 D N 1.767 122.174 120.400 0.012 0.000 2.097 127 D HA 0.009 4.649 4.640 0.000 0.000 0.197 127 D C 1.030 177.336 176.300 0.010 0.000 0.984 127 D CA 1.982 55.988 54.000 0.011 0.000 0.826 127 D CB 0.039 40.844 40.800 0.008 0.000 0.973 127 D HN 0.695 nan 8.370 nan 0.000 0.460 128 G N -0.337 108.468 108.800 0.008 0.000 2.563 128 G HA2 0.512 4.472 3.960 0.000 0.000 0.302 128 G HA3 0.512 4.472 3.960 0.000 0.000 0.302 128 G C -1.282 173.626 174.900 0.013 0.000 1.301 128 G CA -0.383 44.724 45.100 0.010 0.000 0.965 128 G HN -0.035 nan 8.290 nan 0.000 0.480 129 V N 0.970 120.901 119.914 0.028 0.000 2.525 129 V HA 0.517 4.637 4.120 0.000 0.000 0.299 129 V C -0.505 175.630 176.094 0.068 0.000 1.034 129 V CA -0.741 61.586 62.300 0.045 0.000 0.863 129 V CB 1.594 33.467 31.823 0.084 0.000 0.999 129 V HN 0.586 nan 8.190 nan 0.000 0.423 130 V N 3.809 123.758 119.914 0.058 0.000 2.409 130 V HA 0.905 5.025 4.120 0.000 0.000 0.291 130 V C 0.223 176.383 176.094 0.110 0.000 1.020 130 V CA -0.268 62.089 62.300 0.096 0.000 0.848 130 V CB 1.641 33.534 31.823 0.117 0.000 0.990 130 V HN 1.052 nan 8.190 nan 0.000 0.430 131 A N 3.159 126.071 122.820 0.153 0.000 2.414 131 A HA 0.805 5.125 4.320 0.000 0.000 0.306 131 A C 0.778 178.438 177.584 0.128 0.000 1.054 131 A CA -0.021 52.117 52.037 0.168 0.000 0.724 131 A CB 1.634 20.748 19.000 0.191 0.000 1.267 131 A HN 2.008 nan 8.150 nan 0.000 0.418 132 G N -0.373 108.487 108.800 0.100 0.000 2.148 132 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 132 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 132 G C 0.629 175.574 174.900 0.076 0.000 0.981 132 G CA 0.505 45.646 45.100 0.068 0.000 0.670 132 G HN 1.268 nan 8.290 nan 0.000 0.528 133 C N 1.069 120.424 119.300 0.091 0.000 2.688 133 C HA 0.623 5.083 4.460 0.000 0.000 0.297 133 C C 2.032 177.037 174.990 0.026 0.000 1.308 133 C CA 0.256 59.329 59.018 0.091 0.000 1.726 133 C CB -1.356 26.496 27.740 0.187 0.000 1.982 133 C HN 1.916 nan 8.230 nan 0.000 0.604 134 G N 1.478 110.306 108.800 0.048 0.000 2.601 134 G HA2 -0.269 3.691 3.960 0.000 0.000 0.261 134 G HA3 -0.269 3.691 3.960 0.000 0.000 0.261 134 G C 0.820 175.779 174.900 0.098 0.000 1.289 134 G CA 0.595 45.734 45.100 0.064 0.000 0.920 134 G HN 0.998 nan 8.290 nan 0.000 0.571 135 V N -1.824 118.162 119.914 0.119 0.000 2.759 135 V HA -0.031 4.089 4.120 0.000 0.000 0.256 135 V C 2.496 178.658 176.094 0.115 0.000 1.080 135 V CA 2.891 65.312 62.300 0.202 0.000 1.101 135 V CB -0.574 31.308 31.823 0.099 0.000 0.698 135 V HN 0.885 nan 8.190 nan 0.000 0.477 136 Q N 1.379 121.134 119.800 -0.074 0.000 2.234 136 Q HA -0.107 4.233 4.340 0.000 0.000 0.206 136 Q C 2.176 177.826 176.000 -0.583 0.000 0.980 136 Q CA 1.923 57.535 55.803 -0.318 0.000 0.869 136 Q CB -0.673 27.823 28.738 -0.402 0.000 0.912 136 Q HN 0.723 nan 8.270 nan 0.000 0.436 137 G N -0.343 108.268 108.800 -0.315 0.000 2.475 137 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 137 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 137 G C 0.768 175.612 174.900 -0.094 0.000 1.125 137 G CA 0.987 45.971 45.100 -0.194 0.000 0.755 137 G HN 0.438 nan 8.290 nan 0.000 0.565 138 Y N 0.284 120.534 120.300 -0.083 0.000 2.242 138 Y HA -0.071 4.479 4.550 0.000 0.000 0.291 138 Y C 3.003 178.905 175.900 0.003 0.000 1.137 138 Y CA 0.868 58.964 58.100 -0.006 0.000 1.181 138 Y CB -0.379 38.107 38.460 0.043 0.000 0.989 138 Y HN 0.063 nan 8.280 nan 0.000 0.527 139 V N -0.408 119.564 119.914 0.096 0.000 2.295 139 V HA -0.312 3.808 4.120 0.000 0.000 0.246 139 V C 2.052 178.246 176.094 0.167 0.000 1.049 139 V CA 1.809 64.151 62.300 0.071 0.000 1.024 139 V CB -0.900 30.909 31.823 -0.023 0.000 0.648 139 V HN 0.395 nan 8.190 nan 0.000 0.447 140 F N 0.951 120.947 119.950 0.076 0.000 2.161 140 F HA -0.132 4.395 4.527 0.000 0.000 0.300 140 F C 2.519 178.332 175.800 0.022 0.000 1.089 140 F CA 0.858 58.883 58.000 0.042 0.000 1.282 140 F CB -0.886 38.130 39.000 0.028 0.000 1.010 140 F HN 0.296 nan 8.300 nan 0.000 0.485 141 G N 0.515 109.430 108.800 0.191 0.000 2.480 141 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 141 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 141 G C 1.693 176.643 174.900 0.083 0.000 1.200 141 G CA 1.244 46.400 45.100 0.093 0.000 0.782 141 G HN 0.203 nan 8.290 nan 0.000 0.554 142 V N 0.985 120.962 119.914 0.105 0.000 2.287 142 V HA -0.228 3.892 4.120 0.000 0.000 0.248 142 V C 2.735 178.835 176.094 0.010 0.000 1.053 142 V CA 2.453 64.798 62.300 0.075 0.000 1.027 142 V CB -0.650 31.239 31.823 0.110 0.000 0.646 142 V HN 0.516 nan 8.190 nan 0.000 0.447 143 E N -0.276 119.954 120.200 0.050 0.000 2.118 143 E HA -0.285 4.065 4.350 0.000 0.000 0.195 143 E C 2.390 178.955 176.600 -0.058 0.000 0.992 143 E CA 1.343 57.728 56.400 -0.024 0.000 0.804 143 E CB -0.209 29.554 29.700 0.104 0.000 0.741 143 E HN 0.327 nan 8.360 nan 0.000 0.458 144 R N 1.066 121.567 120.500 0.002 0.000 2.092 144 R HA -0.102 4.238 4.340 0.000 0.000 0.231 144 R C 2.049 178.332 176.300 -0.030 0.000 1.119 144 R CA 1.066 57.158 56.100 -0.013 0.000 0.970 144 R CB -0.369 29.937 30.300 0.010 0.000 0.864 144 R HN 0.120 nan 8.270 nan 0.000 0.440 145 I N 0.686 121.241 120.570 -0.025 0.000 2.163 145 I HA -0.202 3.968 4.170 0.000 0.000 0.243 145 I C 2.214 178.297 176.117 -0.058 0.000 1.085 145 I CA 1.652 62.938 61.300 -0.024 0.000 1.347 145 I CB -1.546 36.453 38.000 -0.002 0.000 1.044 145 I HN 0.271 nan 8.210 nan 0.000 0.408 146 A N 0.878 123.620 122.820 -0.130 0.000 1.908 146 A HA -0.156 4.164 4.320 0.000 0.000 0.218 146 A C 2.544 180.048 177.584 -0.133 0.000 1.181 146 A CA 2.191 54.102 52.037 -0.210 0.000 0.627 146 A CB -0.741 17.890 19.000 -0.616 0.000 0.818 146 A HN 0.443 nan 8.150 nan 0.000 0.445 147 A N -0.679 122.078 122.820 -0.106 0.000 1.929 147 A HA 0.113 4.433 4.320 0.000 0.000 0.216 147 A C 2.129 179.698 177.584 -0.026 0.000 1.176 147 A CA 1.282 53.290 52.037 -0.049 0.000 0.628 147 A CB -0.428 18.551 19.000 -0.035 0.000 0.816 147 A HN 0.459 nan 8.150 nan 0.000 0.444 148 L N -1.052 120.156 121.223 -0.025 0.000 2.131 148 L HA -0.056 4.284 4.340 0.000 0.000 0.206 148 L C 2.965 179.832 176.870 -0.005 0.000 1.087 148 L CA 0.835 55.669 54.840 -0.011 0.000 0.767 148 L CB -0.419 41.636 42.059 -0.006 0.000 0.917 148 L HN 0.409 nan 8.230 nan 0.000 0.441 149 A N 0.197 123.012 122.820 -0.009 0.000 2.015 149 A HA 0.085 4.405 4.320 0.000 0.000 0.219 149 A C 1.487 179.072 177.584 0.003 0.000 1.163 149 A CA 1.070 53.108 52.037 0.000 0.000 0.646 149 A CB -0.845 18.155 19.000 0.001 0.000 0.806 149 A HN 0.367 nan 8.150 nan 0.000 0.448 150 G N 0.000 108.800 108.800 -0.000 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 150 G CA 0.000 45.105 45.100 0.008 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925