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 1bp7_1_B DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIKPNQ SYKFKHQLSL TFQVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDRG SVSDYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.491 175.510 -0.032 0.000 1.280 2 N CA 0.000 53.062 53.050 0.020 0.000 0.885 2 N CB 0.000 38.504 38.487 0.028 0.000 1.341 3 T N 1.005 115.508 114.554 -0.086 0.000 2.794 3 T HA 0.330 4.680 4.350 0.000 0.000 0.296 3 T C -0.003 174.472 174.700 -0.375 0.000 0.949 3 T CA 0.098 62.063 62.100 -0.226 0.000 1.101 3 T CB 0.540 69.236 68.868 -0.287 0.000 0.905 3 T HN 0.232 nan 8.240 nan 0.000 0.516 4 K N 4.023 124.262 120.400 -0.267 0.000 2.201 4 K HA 0.391 4.711 4.320 0.000 0.000 0.278 4 K C -0.880 175.587 176.600 -0.221 0.000 1.027 4 K CA -0.515 55.669 56.287 -0.172 0.000 0.909 4 K CB 0.791 33.270 32.500 -0.035 0.000 1.062 4 K HN 0.573 nan 8.250 nan 0.000 0.465 5 Y N 0.928 121.322 120.300 0.155 0.000 2.403 5 Y HA 0.162 4.712 4.550 0.000 0.000 0.323 5 Y C 0.686 176.710 175.900 0.206 0.000 1.226 5 Y CA -0.946 57.279 58.100 0.209 0.000 1.235 5 Y CB 0.801 39.512 38.460 0.418 0.000 1.248 5 Y HN 0.567 nan 8.280 nan 0.000 0.489 6 N N 1.182 120.106 118.700 0.374 0.000 2.441 6 N HA -0.045 4.695 4.740 0.000 0.000 0.251 6 N C 1.102 176.764 175.510 0.254 0.000 1.242 6 N CA 0.096 53.299 53.050 0.255 0.000 0.898 6 N CB 0.640 39.251 38.487 0.207 0.000 1.100 6 N HN 0.584 nan 8.380 nan 0.000 0.443 7 K N 1.882 122.363 120.400 0.135 0.000 2.062 7 K HA -0.107 4.213 4.320 0.000 0.000 0.205 7 K C 0.674 177.207 176.600 -0.111 0.000 1.051 7 K CA 1.309 57.611 56.287 0.024 0.000 0.941 7 K CB 0.104 32.623 32.500 0.031 0.000 0.719 7 K HN 0.662 nan 8.250 nan 0.000 0.440 8 E N -0.430 119.764 120.200 -0.010 0.000 2.208 8 E HA -0.160 4.190 4.350 0.000 0.000 0.193 8 E C 1.777 178.413 176.600 0.061 0.000 0.988 8 E CA 0.653 57.045 56.400 -0.014 0.000 0.828 8 E CB -0.179 29.536 29.700 0.025 0.000 0.763 8 E HN 0.258 nan 8.360 nan 0.000 0.478 9 F N 1.479 121.423 119.950 -0.009 0.000 2.259 9 F HA -0.031 4.496 4.527 0.000 0.000 0.298 9 F C 1.763 177.594 175.800 0.052 0.000 1.088 9 F CA 0.937 58.955 58.000 0.030 0.000 1.358 9 F CB -0.040 38.992 39.000 0.052 0.000 1.040 9 F HN -0.124 nan 8.300 nan 0.000 0.505 10 L N -0.426 120.691 121.223 -0.177 0.000 2.131 10 L HA -0.134 4.206 4.340 0.000 0.000 0.206 10 L C 2.469 179.129 176.870 -0.351 0.000 1.087 10 L CA 0.723 55.379 54.840 -0.306 0.000 0.767 10 L CB -0.588 41.448 42.059 -0.039 0.000 0.917 10 L HN 0.195 nan 8.230 nan 0.000 0.441 11 L N -1.333 119.613 121.223 -0.461 0.000 2.017 11 L HA -0.283 4.057 4.340 0.000 0.000 0.208 11 L C 2.609 179.389 176.870 -0.151 0.000 1.073 11 L CA 1.581 56.160 54.840 -0.435 0.000 0.745 11 L CB -0.552 41.270 42.059 -0.396 0.000 0.894 11 L HN 0.245 nan 8.230 nan 0.000 0.432 12 Y N 0.156 120.351 120.300 -0.176 0.000 2.109 12 Y HA -0.296 4.254 4.550 0.000 0.000 0.285 12 Y C 2.395 178.263 175.900 -0.054 0.000 1.131 12 Y CA 1.549 59.605 58.100 -0.074 0.000 1.121 12 Y CB -0.315 38.126 38.460 -0.031 0.000 0.987 12 Y HN -0.000 nan 8.280 nan 0.000 0.495 13 L N 1.054 122.265 121.223 -0.020 0.000 2.081 13 L HA -0.195 4.145 4.340 0.000 0.000 0.212 13 L C 2.436 179.278 176.870 -0.046 0.000 1.080 13 L CA 2.068 56.857 54.840 -0.085 0.000 0.754 13 L CB -1.484 40.352 42.059 -0.373 0.000 0.893 13 L HN 0.399 nan 8.230 nan 0.000 0.433 14 A N -0.777 121.987 122.820 -0.094 0.000 1.883 14 A HA -0.111 4.209 4.320 0.000 0.000 0.217 14 A C 2.381 179.945 177.584 -0.034 0.000 1.186 14 A CA 1.718 53.734 52.037 -0.035 0.000 0.624 14 A CB -1.537 17.473 19.000 0.016 0.000 0.822 14 A HN 0.509 nan 8.150 nan 0.000 0.444 15 G N -1.639 107.108 108.800 -0.088 0.000 2.418 15 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 15 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 15 G C 1.474 176.306 174.900 -0.113 0.000 1.158 15 G CA 1.094 46.131 45.100 -0.105 0.000 0.771 15 G HN 0.464 nan 8.290 nan 0.000 0.545 16 F N 0.984 120.764 119.950 -0.283 0.000 2.216 16 F HA -0.046 4.481 4.527 0.000 0.000 0.300 16 F C 2.649 178.409 175.800 -0.067 0.000 1.085 16 F CA 0.995 58.871 58.000 -0.207 0.000 1.326 16 F CB 0.059 38.926 39.000 -0.222 0.000 1.027 16 F HN 0.005 nan 8.300 nan 0.000 0.497 17 V N -0.073 119.908 119.914 0.112 0.000 2.358 17 V HA -0.271 3.849 4.120 0.000 0.000 0.246 17 V C 1.838 177.923 176.094 -0.015 0.000 1.047 17 V CA 2.123 64.501 62.300 0.130 0.000 1.035 17 V CB -0.595 31.379 31.823 0.252 0.000 0.658 17 V HN 0.205 nan 8.190 nan 0.000 0.452 18 D N 0.227 120.599 120.400 -0.046 0.000 2.310 18 D HA -0.044 4.596 4.640 0.000 0.000 0.212 18 D C 1.905 178.122 176.300 -0.137 0.000 0.965 18 D CA 1.250 55.207 54.000 -0.071 0.000 0.879 18 D CB -0.144 40.620 40.800 -0.060 0.000 0.921 18 D HN 0.483 nan 8.370 nan 0.000 0.510 19 G N 0.328 108.987 108.800 -0.234 0.000 2.624 19 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 19 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 19 G C 1.053 175.726 174.900 -0.378 0.000 1.274 19 G CA 0.243 45.139 45.100 -0.339 0.000 0.856 19 G HN 0.067 nan 8.290 nan 0.000 0.555 20 D N 0.525 120.567 120.400 -0.596 0.000 2.379 20 D HA 0.182 4.822 4.640 0.000 0.000 0.208 20 D C 1.465 177.619 176.300 -0.243 0.000 1.065 20 D CA 0.151 53.892 54.000 -0.432 0.000 0.848 20 D CB 0.480 40.944 40.800 -0.559 0.000 0.949 20 D HN 0.270 nan 8.370 nan 0.000 0.509 21 G N 0.223 108.909 108.800 -0.190 0.000 2.616 21 G HA2 0.365 4.325 3.960 0.000 0.000 0.268 21 G HA3 0.365 4.325 3.960 0.000 0.000 0.268 21 G C -0.384 174.452 174.900 -0.106 0.000 1.213 21 G CA -0.183 44.846 45.100 -0.119 0.000 0.926 21 G HN 0.074 nan 8.290 nan 0.000 0.523 22 S N -0.776 114.848 115.700 -0.126 0.000 2.652 22 S HA 0.367 4.837 4.470 0.000 0.000 0.273 22 S C -0.975 173.621 174.600 -0.006 0.000 1.172 22 S CA -0.742 57.422 58.200 -0.060 0.000 1.009 22 S CB 0.574 63.729 63.200 -0.076 0.000 1.094 22 S HN 0.458 nan 8.310 nan 0.000 0.471 23 I N 5.776 126.392 120.570 0.077 0.000 2.291 23 I HA 0.418 4.588 4.170 0.000 0.000 0.292 23 I C -0.098 176.065 176.117 0.076 0.000 1.064 23 I CA -0.054 61.330 61.300 0.140 0.000 1.269 23 I CB 0.644 38.741 38.000 0.162 0.000 1.418 23 I HN 0.580 nan 8.210 nan 0.000 0.485 24 I N 5.232 125.843 120.570 0.068 0.000 2.676 24 I HA 0.816 4.986 4.170 0.000 0.000 0.309 24 I C 0.144 176.292 176.117 0.052 0.000 0.990 24 I CA -0.619 60.705 61.300 0.041 0.000 1.168 24 I CB 1.750 39.761 38.000 0.018 0.000 1.343 24 I HN 0.580 nan 8.210 nan 0.000 0.482 25 A N 4.219 127.059 122.820 0.034 0.000 2.465 25 A HA 0.707 5.027 4.320 0.000 0.000 0.292 25 A C -1.083 176.506 177.584 0.008 0.000 1.041 25 A CA -0.533 51.523 52.037 0.032 0.000 0.718 25 A CB 1.335 20.359 19.000 0.040 0.000 1.266 25 A HN 0.708 nan 8.150 nan 0.000 0.403 26 Q N 0.569 120.370 119.800 0.001 0.000 2.528 26 Q HA 0.736 5.076 4.340 0.000 0.000 0.289 26 Q C -1.224 174.753 176.000 -0.038 0.000 1.091 26 Q CA -0.789 55.004 55.803 -0.018 0.000 0.797 26 Q CB 2.797 31.532 28.738 -0.006 0.000 1.466 26 Q HN 0.676 nan 8.270 nan 0.000 0.436 27 I N 1.895 122.433 120.570 -0.055 0.000 2.495 27 I HA 0.275 4.445 4.170 0.000 0.000 0.277 27 I C -0.900 175.202 176.117 -0.025 0.000 1.045 27 I CA -0.676 60.580 61.300 -0.073 0.000 1.135 27 I CB 0.873 38.769 38.000 -0.172 0.000 1.241 27 I HN 0.246 nan 8.210 nan 0.000 0.469 28 K N 6.869 127.276 120.400 0.012 0.000 2.227 28 K HA 0.395 4.715 4.320 0.000 0.000 0.280 28 K C -2.602 174.077 176.600 0.131 0.000 1.041 28 K CA -1.764 54.550 56.287 0.045 0.000 0.905 28 K CB 1.060 33.565 32.500 0.007 0.000 1.068 28 K HN 0.170 nan 8.250 nan 0.000 0.470 29 P HA 0.020 nan 4.420 nan 0.000 0.269 29 P C -0.842 176.497 177.300 0.064 0.000 1.252 29 P CA -0.002 63.233 63.100 0.227 0.000 0.780 29 P CB 0.275 32.095 31.700 0.200 0.000 0.829 30 N N 3.340 122.049 118.700 0.015 0.000 2.519 30 N HA 0.054 4.794 4.740 0.000 0.000 0.286 30 N C 1.039 176.640 175.510 0.150 0.000 1.079 30 N CA -0.338 52.779 53.050 0.112 0.000 0.878 30 N CB 1.325 39.938 38.487 0.210 0.000 1.375 30 N HN 0.160 nan 8.380 nan 0.000 0.514 31 Q N 0.547 120.390 119.800 0.071 0.000 2.197 31 Q HA -0.129 4.211 4.340 0.000 0.000 0.207 31 Q C 1.335 177.357 176.000 0.038 0.000 0.984 31 Q CA 1.509 57.328 55.803 0.028 0.000 0.869 31 Q CB -0.093 28.647 28.738 0.004 0.000 0.906 31 Q HN 0.743 nan 8.270 nan 0.000 0.426 32 S N -0.842 114.895 115.700 0.061 0.000 2.595 32 S HA -0.076 4.394 4.470 0.000 0.000 0.235 32 S C 0.240 174.707 174.600 -0.222 0.000 0.974 32 S CA 0.023 58.172 58.200 -0.085 0.000 0.942 32 S CB -0.222 62.890 63.200 -0.146 0.000 0.766 32 S HN 0.137 nan 8.310 nan 0.000 0.536 33 Y N 1.113 121.360 120.300 -0.088 0.000 2.457 33 Y HA 0.514 5.064 4.550 0.000 0.000 0.333 33 Y C 1.295 177.062 175.900 -0.222 0.000 1.119 33 Y CA -1.331 56.696 58.100 -0.121 0.000 1.143 33 Y CB 1.210 39.632 38.460 -0.063 0.000 1.230 33 Y HN -0.027 nan 8.280 nan 0.000 0.469 34 K N 0.917 121.196 120.400 -0.203 0.000 2.127 34 K HA -0.161 4.159 4.320 0.000 0.000 0.208 34 K C 0.233 176.417 176.600 -0.692 0.000 1.047 34 K CA 2.100 58.073 56.287 -0.523 0.000 0.927 34 K CB -0.258 31.782 32.500 -0.765 0.000 0.716 34 K HN 0.597 nan 8.250 nan 0.000 0.450 35 F N 0.180 119.999 119.950 -0.219 0.000 2.668 35 F HA 0.383 4.910 4.527 0.000 0.000 0.301 35 F C 0.165 175.831 175.800 -0.222 0.000 1.106 35 F CA -0.503 57.318 58.000 -0.299 0.000 1.289 35 F CB 0.412 38.973 39.000 -0.732 0.000 1.006 35 F HN -0.032 nan 8.300 nan 0.000 0.535 36 K N -0.601 119.759 120.400 -0.065 0.000 3.529 36 K HA -0.254 4.066 4.320 0.000 0.000 0.313 36 K C -0.692 175.666 176.600 -0.403 0.000 1.316 36 K CA 1.209 57.367 56.287 -0.215 0.000 0.988 36 K CB -1.525 30.773 32.500 -0.336 0.000 1.252 36 K HN 0.507 nan 8.250 nan 0.000 0.438 37 H N -0.758 118.353 119.070 0.069 0.000 2.851 37 H HA 0.302 4.858 4.556 0.000 0.000 0.372 37 H C -0.802 174.396 175.328 -0.216 0.000 1.158 37 H CA -0.912 55.141 56.048 0.008 0.000 1.159 37 H CB 1.788 31.676 29.762 0.210 0.000 1.757 37 H HN 0.084 nan 8.280 nan 0.000 0.546 38 Q N 2.663 122.266 119.800 -0.329 0.000 2.282 38 Q HA 0.376 4.716 4.340 0.000 0.000 0.260 38 Q C -1.227 174.721 176.000 -0.087 0.000 0.964 38 Q CA -0.946 54.517 55.803 -0.566 0.000 0.880 38 Q CB 1.252 29.489 28.738 -0.833 0.000 1.286 38 Q HN 0.627 nan 8.270 nan 0.000 0.445 39 L N 3.046 124.288 121.223 0.032 0.000 2.302 39 L HA 0.258 4.598 4.340 0.000 0.000 0.285 39 L C -0.110 176.783 176.870 0.039 0.000 1.090 39 L CA -0.168 54.695 54.840 0.039 0.000 0.866 39 L CB 1.262 43.361 42.059 0.066 0.000 1.244 39 L HN 0.512 nan 8.230 nan 0.000 0.435 40 S N 3.414 119.125 115.700 0.019 0.000 2.452 40 S HA 0.600 5.070 4.470 0.000 0.000 0.284 40 S C -0.421 174.208 174.600 0.049 0.000 1.171 40 S CA -0.532 57.692 58.200 0.040 0.000 1.064 40 S CB 0.447 63.665 63.200 0.030 0.000 0.967 40 S HN 0.268 nan 8.310 nan 0.000 0.484 41 L N 4.092 125.358 121.223 0.072 0.000 2.346 41 L HA 0.731 5.071 4.340 0.000 0.000 0.276 41 L C 0.159 177.085 176.870 0.094 0.000 1.006 41 L CA -0.009 54.881 54.840 0.084 0.000 0.817 41 L CB 1.928 44.048 42.059 0.102 0.000 1.272 41 L HN 0.736 nan 8.230 nan 0.000 0.421 42 T N 2.175 116.788 114.554 0.099 0.000 3.097 42 T HA 0.476 4.826 4.350 0.000 0.000 0.332 42 T C -1.599 173.193 174.700 0.154 0.000 1.269 42 T CA -0.451 61.710 62.100 0.102 0.000 1.076 42 T CB 0.545 69.434 68.868 0.036 0.000 1.209 42 T HN 0.244 nan 8.240 nan 0.000 0.474 43 F N 4.445 124.415 119.950 0.033 0.000 2.385 43 F HA 0.644 5.171 4.527 0.000 0.000 0.360 43 F C -0.047 175.778 175.800 0.041 0.000 1.122 43 F CA -0.483 57.568 58.000 0.084 0.000 1.090 43 F CB 1.237 40.351 39.000 0.189 0.000 1.150 43 F HN 0.666 nan 8.300 nan 0.000 0.472 44 Q N 4.159 123.639 119.800 -0.534 0.000 2.301 44 Q HA 0.760 5.100 4.340 0.000 0.000 0.267 44 Q C -1.617 174.058 176.000 -0.543 0.000 1.035 44 Q CA -1.165 54.367 55.803 -0.451 0.000 0.856 44 Q CB 2.778 31.380 28.738 -0.226 0.000 1.337 44 Q HN 0.568 nan 8.270 nan 0.000 0.450 45 V N 1.730 121.506 119.914 -0.230 0.000 2.610 45 V HA 0.336 4.456 4.120 0.000 0.000 0.298 45 V C -0.824 175.293 176.094 0.037 0.000 1.067 45 V CA -0.765 61.502 62.300 -0.055 0.000 0.894 45 V CB 1.909 33.786 31.823 0.090 0.000 1.015 45 V HN 0.854 nan 8.190 nan 0.000 0.432 46 T N 3.612 118.177 114.554 0.019 0.000 2.855 46 T HA 0.849 5.199 4.350 0.000 0.000 0.281 46 T C -0.801 173.925 174.700 0.044 0.000 1.007 46 T CA -0.791 61.320 62.100 0.018 0.000 1.009 46 T CB 2.337 71.189 68.868 -0.027 0.000 0.983 46 T HN 0.532 nan 8.240 nan 0.000 0.455 47 Q N 0.512 120.334 119.800 0.035 0.000 2.575 47 Q HA 0.331 4.671 4.340 0.000 0.000 0.290 47 Q C -0.983 175.018 176.000 0.001 0.000 0.963 47 Q CA -0.905 54.907 55.803 0.016 0.000 0.783 47 Q CB 2.365 31.113 28.738 0.016 0.000 1.467 47 Q HN 0.521 nan 8.270 nan 0.000 0.402 48 K N 0.889 121.283 120.400 -0.011 0.000 2.448 48 K HA 0.072 4.392 4.320 0.000 0.000 0.278 48 K C 0.790 177.399 176.600 0.016 0.000 1.009 48 K CA 0.372 56.660 56.287 0.003 0.000 0.995 48 K CB 0.563 33.066 32.500 0.005 0.000 0.917 48 K HN 0.597 nan 8.250 nan 0.000 0.481 49 T N 2.219 116.791 114.554 0.030 0.000 2.822 49 T HA -0.223 4.127 4.350 0.000 0.000 0.270 49 T C 1.721 176.463 174.700 0.070 0.000 1.064 49 T CA 1.732 63.860 62.100 0.047 0.000 1.131 49 T CB -0.049 68.848 68.868 0.048 0.000 0.858 49 T HN 0.674 nan 8.240 nan 0.000 0.483 50 Q N 0.543 120.386 119.800 0.072 0.000 2.436 50 Q HA 0.067 4.407 4.340 0.000 0.000 0.209 50 Q C 1.915 178.015 176.000 0.167 0.000 0.965 50 Q CA 0.987 56.859 55.803 0.114 0.000 0.910 50 Q CB -0.022 28.772 28.738 0.094 0.000 0.980 50 Q HN 0.279 nan 8.270 nan 0.000 0.491 51 R N 0.206 120.742 120.500 0.061 0.000 2.509 51 R HA 0.209 4.549 4.340 0.000 0.000 0.300 51 R C 1.677 177.825 176.300 -0.254 0.000 0.985 51 R CA -0.113 55.921 56.100 -0.110 0.000 1.092 51 R CB 0.281 30.483 30.300 -0.163 0.000 1.237 51 R HN 0.275 nan 8.270 nan 0.000 0.546 52 R N 1.288 121.773 120.500 -0.024 0.000 2.103 52 R HA -0.189 4.151 4.340 0.000 0.000 0.242 52 R C 1.763 178.074 176.300 0.018 0.000 1.142 52 R CA 2.191 58.302 56.100 0.018 0.000 0.960 52 R CB -0.495 29.860 30.300 0.091 0.000 0.858 52 R HN 0.479 nan 8.270 nan 0.000 0.439 53 W N 0.014 121.378 121.300 0.107 0.000 2.303 53 W HA -0.286 4.374 4.660 0.000 0.000 0.287 53 W C 1.332 177.916 176.519 0.109 0.000 1.213 53 W CA 0.617 58.016 57.345 0.091 0.000 1.203 53 W CB -1.084 28.422 29.460 0.076 0.000 1.136 53 W HN 0.151 nan 8.180 nan 0.000 0.547 54 F N 1.555 121.022 119.950 -0.805 0.000 2.259 54 F HA -0.092 4.435 4.527 0.000 0.000 0.298 54 F C 2.144 177.732 175.800 -0.353 0.000 1.088 54 F CA 1.350 58.852 58.000 -0.831 0.000 1.358 54 F CB -0.492 37.849 39.000 -1.099 0.000 1.040 54 F HN -0.287 nan 8.300 nan 0.000 0.505 55 L N 0.113 121.268 121.223 -0.113 0.000 2.109 55 L HA -0.137 4.203 4.340 0.000 0.000 0.207 55 L C 2.014 178.847 176.870 -0.061 0.000 1.086 55 L CA 1.417 56.207 54.840 -0.083 0.000 0.760 55 L CB -1.324 40.772 42.059 0.061 0.000 0.910 55 L HN 0.095 nan 8.230 nan 0.000 0.437 56 D N -0.565 119.845 120.400 0.017 0.000 2.183 56 D HA -0.147 4.493 4.640 0.000 0.000 0.203 56 D C 2.115 178.418 176.300 0.005 0.000 0.969 56 D CA 0.602 54.639 54.000 0.063 0.000 0.842 56 D CB 0.185 41.055 40.800 0.117 0.000 0.957 56 D HN 0.193 nan 8.370 nan 0.000 0.484 57 K N 0.729 121.099 120.400 -0.049 0.000 2.097 57 K HA -0.006 4.314 4.320 0.000 0.000 0.205 57 K C 2.248 178.724 176.600 -0.207 0.000 1.050 57 K CA 0.167 56.394 56.287 -0.099 0.000 0.938 57 K CB -0.233 32.199 32.500 -0.114 0.000 0.718 57 K HN 0.223 nan 8.250 nan 0.000 0.442 58 L N 0.644 121.666 121.223 -0.335 0.000 2.141 58 L HA -0.156 4.184 4.340 0.000 0.000 0.209 58 L C 2.249 178.951 176.870 -0.280 0.000 1.094 58 L CA 0.707 55.301 54.840 -0.410 0.000 0.763 58 L CB -0.245 41.369 42.059 -0.742 0.000 0.908 58 L HN -0.069 nan 8.230 nan 0.000 0.437 59 V N -0.203 119.640 119.914 -0.119 0.000 2.490 59 V HA -0.297 3.823 4.120 0.000 0.000 0.250 59 V C 2.103 178.217 176.094 0.033 0.000 1.061 59 V CA 2.045 64.400 62.300 0.092 0.000 1.064 59 V CB -0.423 31.502 31.823 0.171 0.000 0.670 59 V HN 0.486 nan 8.190 nan 0.000 0.461 60 D N 0.144 120.529 120.400 -0.024 0.000 2.091 60 D HA -0.151 4.489 4.640 0.000 0.000 0.199 60 D C 2.198 178.449 176.300 -0.081 0.000 0.980 60 D CA 1.425 55.403 54.000 -0.037 0.000 0.831 60 D CB -0.074 40.699 40.800 -0.046 0.000 0.987 60 D HN 0.536 nan 8.370 nan 0.000 0.460 61 E N 0.026 120.129 120.200 -0.162 0.000 2.077 61 E HA -0.137 4.213 4.350 0.000 0.000 0.193 61 E C 2.386 178.863 176.600 -0.205 0.000 0.989 61 E CA 0.754 56.956 56.400 -0.329 0.000 0.800 61 E CB -0.095 29.280 29.700 -0.541 0.000 0.746 61 E HN 0.444 nan 8.360 nan 0.000 0.452 62 I N 0.033 120.579 120.570 -0.039 0.000 2.928 62 I HA -0.042 4.128 4.170 0.000 0.000 0.266 62 I C 1.893 178.170 176.117 0.266 0.000 1.234 62 I CA 0.717 62.084 61.300 0.113 0.000 1.483 62 I CB -0.108 37.801 38.000 -0.152 0.000 1.097 62 I HN 0.302 nan 8.210 nan 0.000 0.455 63 G N 0.676 109.550 108.800 0.124 0.000 2.417 63 G HA2 -0.274 3.686 3.960 0.000 0.000 0.233 63 G HA3 -0.274 3.686 3.960 0.000 0.000 0.233 63 G C 0.396 175.362 174.900 0.110 0.000 1.103 63 G CA 0.334 45.496 45.100 0.103 0.000 0.647 63 G HN 0.245 nan 8.290 nan 0.000 0.512 64 V N 0.212 120.210 119.914 0.141 0.000 3.181 64 V HA 0.895 5.015 4.120 0.000 0.000 0.314 64 V C 0.963 177.167 176.094 0.183 0.000 1.173 64 V CA 1.103 63.486 62.300 0.139 0.000 1.052 64 V CB 1.398 33.296 31.823 0.125 0.000 1.123 64 V HN 2.484 nan 8.190 nan 0.000 0.454 65 G N 0.917 109.803 108.800 0.144 0.000 2.710 65 G HA2 0.024 3.984 3.960 0.000 0.000 0.668 65 G HA3 0.024 3.984 3.960 0.000 0.000 0.668 65 G C -1.361 173.637 174.900 0.163 0.000 1.320 65 G CA 0.190 45.321 45.100 0.051 0.000 0.860 65 G HN 2.191 nan 8.290 nan 0.000 0.538 66 Y N -3.573 116.639 120.300 -0.148 0.000 2.689 66 Y HA 0.795 5.345 4.550 0.000 0.000 0.333 66 Y C -0.649 175.235 175.900 -0.026 0.000 1.190 66 Y CA -1.466 56.619 58.100 -0.026 0.000 1.063 66 Y CB 1.200 39.645 38.460 -0.024 0.000 1.294 66 Y HN 0.924 nan 8.280 nan 0.000 0.466 67 V N 2.906 122.951 119.914 0.218 0.000 2.444 67 V HA 0.614 4.734 4.120 0.000 0.000 0.294 67 V C -0.611 175.601 176.094 0.196 0.000 1.022 67 V CA -0.728 61.646 62.300 0.124 0.000 0.850 67 V CB 1.349 33.271 31.823 0.165 0.000 0.992 67 V HN 0.873 nan 8.190 nan 0.000 0.426 68 R N 2.256 122.824 120.500 0.113 0.000 2.720 68 R HA 0.793 5.133 4.340 0.000 0.000 0.272 68 R C -0.992 175.361 176.300 0.090 0.000 0.991 68 R CA -0.693 55.501 56.100 0.157 0.000 1.010 68 R CB 1.147 31.554 30.300 0.178 0.000 1.141 68 R HN 0.532 nan 8.270 nan 0.000 0.494 69 D N -0.598 119.852 120.400 0.084 0.000 2.198 69 D HA 0.406 5.046 4.640 0.000 0.000 0.247 69 D C -0.595 175.735 176.300 0.049 0.000 1.010 69 D CA -0.794 53.243 54.000 0.062 0.000 0.880 69 D CB 0.974 41.810 40.800 0.060 0.000 1.209 69 D HN 0.701 nan 8.370 nan 0.000 0.451 70 R N 2.141 122.664 120.500 0.038 0.000 2.522 70 R HA 0.516 4.856 4.340 0.000 0.000 0.314 70 R C 0.507 176.821 176.300 0.024 0.000 1.178 70 R CA -0.299 55.819 56.100 0.030 0.000 1.294 70 R CB -0.059 30.256 30.300 0.024 0.000 1.345 70 R HN 0.604 nan 8.270 nan 0.000 0.710 71 G N 1.103 109.919 108.800 0.027 0.000 2.545 71 G HA2 -0.400 3.560 3.960 0.000 0.000 0.240 71 G HA3 -0.400 3.560 3.960 0.000 0.000 0.240 71 G C 0.752 175.667 174.900 0.024 0.000 1.172 71 G CA 0.075 45.189 45.100 0.024 0.000 0.949 71 G HN 0.510 nan 8.290 nan 0.000 0.574 72 S N -0.508 115.204 115.700 0.019 0.000 2.442 72 S HA 0.250 4.720 4.470 0.000 0.000 0.236 72 S C 1.068 175.679 174.600 0.018 0.000 1.007 72 S CA 1.687 59.898 58.200 0.019 0.000 0.965 72 S CB -0.106 63.102 63.200 0.013 0.000 0.773 72 S HN 1.405 nan 8.310 nan 0.000 0.504 73 V N 0.174 120.099 119.914 0.017 0.000 2.919 73 V HA 0.710 4.830 4.120 0.000 0.000 0.316 73 V C -0.126 175.981 176.094 0.022 0.000 1.077 73 V CA -0.751 61.558 62.300 0.014 0.000 0.977 73 V CB 2.001 33.827 31.823 0.005 0.000 1.039 73 V HN 0.200 nan 8.190 nan 0.000 0.441 74 S N 0.559 116.273 115.700 0.024 0.000 2.549 74 S HA 0.655 5.125 4.470 0.000 0.000 0.280 74 S C -1.640 172.976 174.600 0.027 0.000 1.109 74 S CA -0.635 57.585 58.200 0.033 0.000 0.905 74 S CB 1.777 65.006 63.200 0.049 0.000 1.081 74 S HN 0.893 nan 8.310 nan 0.000 0.477 75 D N 1.167 121.576 120.400 0.014 0.000 2.457 75 D HA 0.382 5.022 4.640 0.000 0.000 0.240 75 D C -1.390 174.895 176.300 -0.025 0.000 1.041 75 D CA -0.318 53.673 54.000 -0.014 0.000 0.861 75 D CB 1.024 41.784 40.800 -0.067 0.000 1.394 75 D HN 0.439 nan 8.370 nan 0.000 0.473 76 Y N 1.736 121.951 120.300 -0.142 0.000 2.335 76 Y HA 0.594 5.144 4.550 0.000 0.000 0.339 76 Y C -1.532 174.205 175.900 -0.272 0.000 0.987 76 Y CA -0.729 57.264 58.100 -0.178 0.000 1.140 76 Y CB 0.414 38.813 38.460 -0.102 0.000 1.173 76 Y HN 0.277 nan 8.280 nan 0.000 0.486 77 I N 7.072 126.999 120.570 -1.072 0.000 2.433 77 I HA 0.342 4.512 4.170 0.000 0.000 0.292 77 I C -1.178 174.415 176.117 -0.872 0.000 1.001 77 I CA -0.558 60.199 61.300 -0.905 0.000 1.119 77 I CB 1.943 39.423 38.000 -0.867 0.000 1.289 77 I HN 0.664 nan 8.210 nan 0.000 0.438 78 L N 5.565 126.545 121.223 -0.405 0.000 2.353 78 L HA 0.443 4.783 4.340 0.000 0.000 0.270 78 L C 0.190 177.079 176.870 0.032 0.000 1.003 78 L CA 0.170 54.935 54.840 -0.124 0.000 0.862 78 L CB 1.514 43.632 42.059 0.098 0.000 1.221 78 L HN 0.657 nan 8.230 nan 0.000 0.430 79 S N 1.762 117.493 115.700 0.053 0.000 2.520 79 S HA 0.151 4.621 4.470 0.000 0.000 0.219 79 S C 0.367 175.036 174.600 0.114 0.000 1.028 79 S CA -0.235 58.022 58.200 0.096 0.000 0.921 79 S CB 0.298 63.562 63.200 0.106 0.000 0.844 79 S HN 0.621 nan 8.310 nan 0.000 0.495 80 E N 1.347 121.616 120.200 0.115 0.000 2.415 80 E HA 0.105 4.455 4.350 0.000 0.000 0.260 80 E C 0.665 177.341 176.600 0.126 0.000 1.016 80 E CA -0.136 56.332 56.400 0.113 0.000 0.924 80 E CB 0.487 30.251 29.700 0.107 0.000 0.961 80 E HN 0.311 nan 8.360 nan 0.000 0.459 81 I N 3.871 124.513 120.570 0.120 0.000 2.127 81 I HA -0.322 3.848 4.170 0.000 0.000 0.241 81 I C 2.260 178.461 176.117 0.141 0.000 1.075 81 I CA 1.139 62.517 61.300 0.130 0.000 1.334 81 I CB -0.235 37.831 38.000 0.110 0.000 1.040 81 I HN 0.423 nan 8.210 nan 0.000 0.405 82 K N 0.772 121.236 120.400 0.107 0.000 2.032 82 K HA -0.139 4.181 4.320 0.000 0.000 0.209 82 K C -0.638 176.056 176.600 0.157 0.000 1.048 82 K CA 1.768 58.113 56.287 0.095 0.000 0.927 82 K CB -1.328 31.209 32.500 0.061 0.000 0.712 82 K HN 0.223 nan 8.250 nan 0.000 0.441 83 P HA -0.075 nan 4.420 nan 0.000 0.220 83 P C 1.174 178.623 177.300 0.247 0.000 1.152 83 P CA 0.583 63.799 63.100 0.193 0.000 0.812 83 P CB 0.066 31.858 31.700 0.155 0.000 0.792 84 L N -0.060 121.297 121.223 0.224 0.000 1.994 84 L HA -0.173 4.167 4.340 0.000 0.000 0.208 84 L C 2.510 179.533 176.870 0.255 0.000 1.071 84 L CA 2.004 56.990 54.840 0.244 0.000 0.745 84 L CB -1.772 40.411 42.059 0.206 0.000 0.892 84 L HN 0.043 nan 8.230 nan 0.000 0.431 85 H N -0.207 118.942 119.070 0.132 0.000 2.353 85 H HA -0.255 4.301 4.556 0.000 0.000 0.298 85 H C 2.019 177.409 175.328 0.104 0.000 1.103 85 H CA 2.263 58.368 56.048 0.095 0.000 1.293 85 H CB -0.311 29.499 29.762 0.081 0.000 1.372 85 H HN 0.603 nan 8.280 nan 0.000 0.501 86 N N -0.247 118.673 118.700 0.366 0.000 2.223 86 N HA -0.165 4.575 4.740 0.000 0.000 0.185 86 N C 1.934 177.618 175.510 0.290 0.000 1.016 86 N CA 1.298 54.536 53.050 0.313 0.000 0.863 86 N CB -0.569 38.105 38.487 0.311 0.000 0.983 86 N HN 0.285 nan 8.380 nan 0.000 0.429 87 F N 0.748 120.772 119.950 0.124 0.000 2.118 87 F HA 0.163 4.690 4.527 0.000 0.000 0.293 87 F C 1.756 177.488 175.800 -0.114 0.000 1.102 87 F CA 1.056 59.071 58.000 0.025 0.000 1.247 87 F CB -0.472 38.470 39.000 -0.097 0.000 1.017 87 F HN 0.030 nan 8.300 nan 0.000 0.475 88 L N -0.534 120.487 121.223 -0.338 0.000 2.141 88 L HA -0.187 4.153 4.340 0.000 0.000 0.209 88 L C 2.351 179.012 176.870 -0.349 0.000 1.094 88 L CA 1.546 56.106 54.840 -0.465 0.000 0.763 88 L CB -1.130 40.774 42.059 -0.258 0.000 0.908 88 L HN 0.176 nan 8.230 nan 0.000 0.437 89 T N -0.777 113.603 114.554 -0.290 0.000 2.788 89 T HA -0.196 4.154 4.350 0.000 0.000 0.268 89 T C 1.890 176.480 174.700 -0.182 0.000 1.044 89 T CA 1.309 63.253 62.100 -0.261 0.000 1.139 89 T CB -0.013 68.688 68.868 -0.277 0.000 0.867 89 T HN 0.408 nan 8.240 nan 0.000 0.454 90 Q N -0.445 119.275 119.800 -0.133 0.000 2.269 90 Q HA 0.118 4.458 4.340 0.000 0.000 0.201 90 Q C 2.095 178.026 176.000 -0.115 0.000 0.946 90 Q CA 0.597 56.373 55.803 -0.045 0.000 0.877 90 Q CB -0.045 28.787 28.738 0.157 0.000 0.963 90 Q HN 0.345 nan 8.270 nan 0.000 0.472 91 L N 0.972 122.004 121.223 -0.318 0.000 2.168 91 L HA -0.100 4.240 4.340 0.000 0.000 0.203 91 L C 2.445 179.169 176.870 -0.243 0.000 1.078 91 L CA 1.443 56.092 54.840 -0.319 0.000 0.780 91 L CB -0.548 41.077 42.059 -0.724 0.000 0.939 91 L HN 0.132 nan 8.230 nan 0.000 0.451 92 Q N 0.567 120.194 119.800 -0.288 0.000 2.124 92 Q HA -0.248 4.092 4.340 0.000 0.000 0.215 92 Q C -0.679 175.166 176.000 -0.258 0.000 1.015 92 Q CA 3.100 58.760 55.803 -0.239 0.000 0.890 92 Q CB -1.628 26.975 28.738 -0.225 0.000 0.966 92 Q HN 0.373 nan 8.270 nan 0.000 0.412 93 P HA -0.142 nan 4.420 nan 0.000 0.219 93 P C 0.816 177.822 177.300 -0.489 0.000 1.146 93 P CA 1.343 64.130 63.100 -0.522 0.000 0.808 93 P CB -0.401 30.837 31.700 -0.771 0.000 0.779 94 F N -1.297 118.597 119.950 -0.094 0.000 2.754 94 F HA 0.200 4.727 4.527 0.000 0.000 0.297 94 F C 1.657 177.407 175.800 -0.082 0.000 1.122 94 F CA -0.382 57.570 58.000 -0.080 0.000 1.400 94 F CB -0.981 37.969 39.000 -0.083 0.000 1.117 94 F HN -0.238 nan 8.300 nan 0.000 0.587 95 L N 0.269 121.511 121.223 0.032 0.000 2.474 95 L HA 0.100 4.440 4.340 0.000 0.000 0.259 95 L C 1.316 178.180 176.870 -0.011 0.000 1.232 95 L CA 0.377 55.216 54.840 -0.002 0.000 0.821 95 L CB 0.500 42.535 42.059 -0.040 0.000 1.108 95 L HN -0.053 nan 8.230 nan 0.000 0.495 96 K N -0.329 120.060 120.400 -0.017 0.000 2.585 96 K HA 0.299 4.619 4.320 0.000 0.000 0.210 96 K C 1.223 177.805 176.600 -0.029 0.000 1.504 96 K CA 0.096 56.370 56.287 -0.021 0.000 1.029 96 K CB 0.476 32.967 32.500 -0.016 0.000 1.332 96 K HN 0.401 nan 8.250 nan 0.000 0.569 97 L N 0.163 121.368 121.223 -0.030 0.000 2.500 97 L HA 0.225 4.565 4.340 0.000 0.000 0.219 97 L C 0.269 177.122 176.870 -0.029 0.000 1.057 97 L CA 0.393 55.213 54.840 -0.032 0.000 0.854 97 L CB 0.452 42.488 42.059 -0.038 0.000 1.078 97 L HN -0.131 nan 8.230 nan 0.000 0.480 98 K N 0.282 120.668 120.400 -0.024 0.000 3.135 98 K HA 0.151 4.471 4.320 0.000 0.000 0.210 98 K C 0.650 177.234 176.600 -0.027 0.000 1.176 98 K CA -0.066 56.211 56.287 -0.016 0.000 1.064 98 K CB 1.027 33.532 32.500 0.008 0.000 1.009 98 K HN 0.112 nan 8.250 nan 0.000 0.472 99 Q N 1.356 121.130 119.800 -0.043 0.000 2.204 99 Q HA -0.023 4.317 4.340 0.000 0.000 0.198 99 Q C 1.425 177.385 176.000 -0.066 0.000 0.946 99 Q CA 0.909 56.673 55.803 -0.064 0.000 0.859 99 Q CB 0.460 29.156 28.738 -0.071 0.000 0.946 99 Q HN 0.108 nan 8.270 nan 0.000 0.474 100 K N 0.847 121.214 120.400 -0.055 0.000 2.009 100 K HA -0.198 4.122 4.320 0.000 0.000 0.210 100 K C 2.107 178.676 176.600 -0.052 0.000 1.049 100 K CA 1.676 57.928 56.287 -0.058 0.000 0.929 100 K CB -0.398 32.074 32.500 -0.048 0.000 0.714 100 K HN 0.459 nan 8.250 nan 0.000 0.440 101 Q N 0.783 120.564 119.800 -0.030 0.000 2.079 101 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 101 Q C 2.217 178.209 176.000 -0.013 0.000 0.974 101 Q CA 1.410 57.206 55.803 -0.012 0.000 0.840 101 Q CB -0.685 28.058 28.738 0.008 0.000 0.898 101 Q HN 0.239 nan 8.270 nan 0.000 0.430 102 A N 2.620 125.425 122.820 -0.025 0.000 1.873 102 A HA -0.256 4.064 4.320 0.000 0.000 0.218 102 A C 2.056 179.600 177.584 -0.067 0.000 1.193 102 A CA 1.934 53.944 52.037 -0.044 0.000 0.629 102 A CB -0.727 18.222 19.000 -0.084 0.000 0.826 102 A HN 0.394 nan 8.150 nan 0.000 0.447 103 N N -0.291 118.357 118.700 -0.086 0.000 2.188 103 N HA -0.065 4.675 4.740 0.000 0.000 0.184 103 N C 1.762 177.213 175.510 -0.099 0.000 1.018 103 N CA 1.190 54.178 53.050 -0.103 0.000 0.858 103 N CB -0.400 38.017 38.487 -0.116 0.000 0.989 103 N HN 0.507 nan 8.380 nan 0.000 0.426 104 L N 0.566 121.737 121.223 -0.087 0.000 2.012 104 L HA -0.160 4.180 4.340 0.000 0.000 0.210 104 L C 2.299 179.157 176.870 -0.020 0.000 1.073 104 L CA 0.873 55.659 54.840 -0.091 0.000 0.748 104 L CB -0.402 41.630 42.059 -0.044 0.000 0.891 104 L HN -0.048 nan 8.230 nan 0.000 0.431 105 V N -0.365 119.558 119.914 0.015 0.000 2.282 105 V HA -0.329 3.791 4.120 0.000 0.000 0.249 105 V C 2.408 178.537 176.094 0.059 0.000 1.057 105 V CA 1.483 63.817 62.300 0.057 0.000 1.032 105 V CB -0.436 31.424 31.823 0.061 0.000 0.645 105 V HN 0.293 nan 8.190 nan 0.000 0.447 106 L N -0.169 121.059 121.223 0.009 0.000 2.083 106 L HA -0.171 4.169 4.340 0.000 0.000 0.209 106 L C 2.358 179.257 176.870 0.048 0.000 1.083 106 L CA 1.932 56.779 54.840 0.013 0.000 0.752 106 L CB -1.234 40.774 42.059 -0.086 0.000 0.899 106 L HN 0.360 nan 8.230 nan 0.000 0.433 107 K N -0.375 120.015 120.400 -0.018 0.000 2.026 107 K HA -0.156 4.164 4.320 0.000 0.000 0.208 107 K C 2.104 178.764 176.600 0.100 0.000 1.048 107 K CA 1.309 57.567 56.287 -0.048 0.000 0.929 107 K CB -0.065 32.264 32.500 -0.284 0.000 0.713 107 K HN 0.215 nan 8.250 nan 0.000 0.439 108 I N 0.914 121.592 120.570 0.180 0.000 2.099 108 I HA -0.345 3.825 4.170 0.000 0.000 0.239 108 I C 2.326 178.561 176.117 0.197 0.000 1.066 108 I CA 1.487 62.962 61.300 0.291 0.000 1.324 108 I CB -0.429 37.711 38.000 0.233 0.000 1.037 108 I HN 0.215 nan 8.210 nan 0.000 0.401 109 I N 0.604 121.273 120.570 0.166 0.000 2.145 109 I HA -0.356 3.814 4.170 0.000 0.000 0.244 109 I C 2.570 178.770 176.117 0.139 0.000 1.075 109 I CA 1.663 63.058 61.300 0.159 0.000 1.332 109 I CB -0.322 37.798 38.000 0.201 0.000 1.033 109 I HN 0.279 nan 8.210 nan 0.000 0.410 110 E N 0.295 120.584 120.200 0.149 0.000 2.085 110 E HA -0.219 4.131 4.350 0.000 0.000 0.194 110 E C 1.646 178.313 176.600 0.111 0.000 0.994 110 E CA 1.101 57.569 56.400 0.113 0.000 0.801 110 E CB 0.102 29.870 29.700 0.112 0.000 0.743 110 E HN 0.354 nan 8.360 nan 0.000 0.453 111 Q N -0.254 119.636 119.800 0.150 0.000 2.212 111 Q HA 0.108 4.448 4.340 0.000 0.000 0.213 111 Q C 1.516 177.601 176.000 0.141 0.000 0.874 111 Q CA -0.047 55.849 55.803 0.155 0.000 0.965 111 Q CB 0.519 29.390 28.738 0.222 0.000 1.074 111 Q HN 0.374 nan 8.270 nan 0.000 0.473 112 L N 1.558 122.860 121.223 0.132 0.000 2.072 112 L HA -0.066 4.274 4.340 0.000 0.000 0.205 112 L C -0.560 176.394 176.870 0.140 0.000 1.079 112 L CA 1.245 56.167 54.840 0.136 0.000 0.752 112 L CB -0.892 41.244 42.059 0.129 0.000 0.906 112 L HN 0.131 nan 8.230 nan 0.000 0.436 113 P HA -0.097 nan 4.420 nan 0.000 0.229 113 P C 1.389 178.752 177.300 0.106 0.000 1.160 113 P CA 1.057 64.218 63.100 0.102 0.000 0.777 113 P CB 0.119 31.863 31.700 0.073 0.000 0.814 114 S N -0.921 114.844 115.700 0.109 0.000 2.575 114 S HA 0.264 4.734 4.470 0.000 0.000 0.215 114 S C 1.716 176.392 174.600 0.127 0.000 0.966 114 S CA 0.376 58.639 58.200 0.105 0.000 0.911 114 S CB -0.587 62.668 63.200 0.091 0.000 0.780 114 S HN 0.087 nan 8.310 nan 0.000 0.514 115 A N 0.688 123.606 122.820 0.162 0.000 2.252 115 A HA 0.442 4.762 4.320 0.000 0.000 0.213 115 A C 1.853 179.647 177.584 0.351 0.000 1.188 115 A CA 0.027 52.192 52.037 0.213 0.000 0.863 115 A CB -0.192 18.915 19.000 0.179 0.000 0.893 115 A HN 0.459 nan 8.150 nan 0.000 0.495 116 K N -0.082 120.490 120.400 0.287 0.000 2.365 116 K HA -0.036 4.284 4.320 0.000 0.000 0.199 116 K C 1.540 178.289 176.600 0.248 0.000 1.045 116 K CA 1.176 57.627 56.287 0.274 0.000 0.962 116 K CB 0.065 32.660 32.500 0.159 0.000 0.759 116 K HN 0.585 nan 8.250 nan 0.000 0.469 117 E N -0.581 119.756 120.200 0.228 0.000 2.057 117 E HA 0.021 4.371 4.350 0.000 0.000 0.191 117 E C 0.016 176.768 176.600 0.254 0.000 0.959 117 E CA 0.314 56.824 56.400 0.184 0.000 0.828 117 E CB 0.344 30.113 29.700 0.115 0.000 0.800 117 E HN -0.023 nan 8.360 nan 0.000 0.460 118 S N 0.984 116.803 115.700 0.198 0.000 2.452 118 S HA 0.168 4.638 4.470 0.000 0.000 0.284 118 S C -2.147 172.473 174.600 0.034 0.000 1.171 118 S CA -1.767 56.514 58.200 0.136 0.000 1.064 118 S CB 0.889 64.131 63.200 0.069 0.000 0.967 118 S HN -0.155 nan 8.310 nan 0.000 0.484 119 P HA -0.037 nan 4.420 nan 0.000 0.226 119 P C 0.295 177.445 177.300 -0.251 0.000 1.146 119 P CA 0.873 63.691 63.100 -0.471 0.000 0.773 119 P CB 0.164 31.745 31.700 -0.198 0.000 0.772 120 D N -1.296 119.038 120.400 -0.110 0.000 2.216 120 D HA -0.054 4.586 4.640 0.000 0.000 0.208 120 D C 1.955 178.196 176.300 -0.098 0.000 0.960 120 D CA 0.813 54.761 54.000 -0.087 0.000 0.861 120 D CB -0.181 40.593 40.800 -0.044 0.000 0.985 120 D HN -0.125 nan 8.370 nan 0.000 0.493 121 K N 0.105 120.470 120.400 -0.058 0.000 2.057 121 K HA -0.074 4.246 4.320 0.000 0.000 0.206 121 K C 2.015 178.548 176.600 -0.111 0.000 1.050 121 K CA 0.431 56.683 56.287 -0.058 0.000 0.935 121 K CB -0.677 31.837 32.500 0.023 0.000 0.715 121 K HN 0.174 nan 8.250 nan 0.000 0.439 122 F N 1.342 121.151 119.950 -0.236 0.000 2.171 122 F HA -0.166 4.361 4.527 0.000 0.000 0.300 122 F C 1.969 177.588 175.800 -0.303 0.000 1.090 122 F CA 1.065 58.905 58.000 -0.266 0.000 1.293 122 F CB -0.078 38.655 39.000 -0.445 0.000 1.013 122 F HN -0.049 nan 8.300 nan 0.000 0.486 123 L N 0.281 121.365 121.223 -0.232 0.000 2.217 123 L HA -0.146 4.194 4.340 0.000 0.000 0.211 123 L C 2.269 178.910 176.870 -0.382 0.000 1.107 123 L CA 1.874 56.548 54.840 -0.276 0.000 0.783 123 L CB -0.641 41.319 42.059 -0.164 0.000 0.919 123 L HN 0.359 nan 8.230 nan 0.000 0.442 124 E N -0.597 119.347 120.200 -0.426 0.000 2.076 124 E HA -0.148 4.202 4.350 0.000 0.000 0.190 124 E C 2.055 177.985 176.600 -1.117 0.000 0.979 124 E CA 1.030 57.061 56.400 -0.615 0.000 0.807 124 E CB 0.053 29.469 29.700 -0.474 0.000 0.761 124 E HN 0.193 nan 8.360 nan 0.000 0.454 125 V N 0.571 119.893 119.914 -0.988 0.000 2.548 125 V HA -0.226 3.894 4.120 0.000 0.000 0.249 125 V C 2.312 177.945 176.094 -0.768 0.000 1.055 125 V CA 1.350 62.965 62.300 -1.142 0.000 1.065 125 V CB -0.279 31.192 31.823 -0.587 0.000 0.681 125 V HN 0.569 nan 8.190 nan 0.000 0.462 126 C N -0.238 118.655 119.300 -0.679 0.000 2.430 126 C HA -0.119 4.341 4.460 0.000 0.000 0.288 126 C C 2.772 177.555 174.990 -0.345 0.000 1.448 126 C CA 1.598 60.310 59.018 -0.509 0.000 1.784 126 C CB -1.430 25.994 27.740 -0.526 0.000 1.776 126 C HN 0.614 nan 8.230 nan 0.000 0.547 127 T N -1.035 113.267 114.554 -0.421 0.000 2.976 127 T HA -0.062 4.288 4.350 0.000 0.000 0.257 127 T C 1.566 176.308 174.700 0.070 0.000 1.051 127 T CA 0.736 62.707 62.100 -0.215 0.000 1.141 127 T CB -0.136 68.568 68.868 -0.273 0.000 0.881 127 T HN 0.722 nan 8.240 nan 0.000 0.461 128 W N 1.298 122.547 121.300 -0.085 0.000 2.318 128 W HA -0.177 4.483 4.660 0.000 0.000 0.313 128 W C 2.475 178.957 176.519 -0.061 0.000 1.221 128 W CA 0.599 57.907 57.345 -0.063 0.000 1.266 128 W CB -0.700 28.727 29.460 -0.056 0.000 1.150 128 W HN 0.095 nan 8.180 nan 0.000 0.496 129 V N -0.000 120.008 119.914 0.157 0.000 2.594 129 V HA -0.251 3.869 4.120 0.000 0.000 0.253 129 V C 1.549 177.658 176.094 0.024 0.000 1.069 129 V CA 2.515 64.849 62.300 0.056 0.000 1.082 129 V CB -0.624 31.188 31.823 -0.018 0.000 0.680 129 V HN -0.022 nan 8.190 nan 0.000 0.469 130 D N 0.015 120.422 120.400 0.011 0.000 2.218 130 D HA -0.125 4.515 4.640 0.000 0.000 0.204 130 D C 2.347 178.661 176.300 0.023 0.000 0.976 130 D CA 1.535 55.533 54.000 -0.004 0.000 0.853 130 D CB -0.120 40.668 40.800 -0.020 0.000 0.939 130 D HN 0.684 nan 8.370 nan 0.000 0.481 131 Q N -0.295 119.541 119.800 0.060 0.000 2.096 131 Q HA 0.012 4.352 4.340 0.000 0.000 0.197 131 Q C 2.397 178.414 176.000 0.028 0.000 0.964 131 Q CA 0.534 56.367 55.803 0.050 0.000 0.838 131 Q CB 0.231 29.014 28.738 0.075 0.000 0.906 131 Q HN 0.349 nan 8.270 nan 0.000 0.444 132 I N 1.026 121.617 120.570 0.036 0.000 2.208 132 I HA -0.272 3.898 4.170 0.000 0.000 0.245 132 I C 2.457 178.580 176.117 0.010 0.000 1.097 132 I CA 1.145 62.459 61.300 0.022 0.000 1.363 132 I CB -0.701 37.319 38.000 0.033 0.000 1.051 132 I HN 0.143 nan 8.210 nan 0.000 0.413 133 A N 1.089 123.913 122.820 0.008 0.000 1.933 133 A HA -0.134 4.186 4.320 0.000 0.000 0.218 133 A C 2.599 180.181 177.584 -0.005 0.000 1.175 133 A CA 1.910 53.946 52.037 -0.002 0.000 0.628 133 A CB -0.720 18.275 19.000 -0.008 0.000 0.814 133 A HN 0.454 nan 8.150 nan 0.000 0.444 134 A N -0.326 122.493 122.820 -0.002 0.000 1.902 134 A HA -0.042 4.278 4.320 0.000 0.000 0.217 134 A C 2.142 179.721 177.584 -0.008 0.000 1.181 134 A CA 1.502 53.536 52.037 -0.005 0.000 0.623 134 A CB -0.585 18.414 19.000 -0.002 0.000 0.818 134 A HN 0.471 nan 8.150 nan 0.000 0.443 135 L N -0.349 120.870 121.223 -0.007 0.000 2.141 135 L HA -0.107 4.233 4.340 0.000 0.000 0.209 135 L C 0.986 177.848 176.870 -0.013 0.000 1.094 135 L CA 0.295 55.129 54.840 -0.011 0.000 0.763 135 L CB -0.510 41.543 42.059 -0.011 0.000 0.908 135 L HN 0.347 nan 8.230 nan 0.000 0.437 136 N N -0.358 118.336 118.700 -0.010 0.000 2.374 136 N HA 0.061 4.801 4.740 0.000 0.000 0.284 136 N C -0.235 175.265 175.510 -0.017 0.000 1.280 136 N CA -0.135 52.907 53.050 -0.013 0.000 0.963 136 N CB 0.247 38.728 38.487 -0.010 0.000 1.141 136 N HN -0.102 nan 8.380 nan 0.000 0.565 137 D N -0.132 120.256 120.400 -0.020 0.000 2.970 137 D HA 0.149 4.789 4.640 0.000 0.000 0.282 137 D C -0.330 175.959 176.300 -0.019 0.000 1.291 137 D CA -0.142 53.846 54.000 -0.021 0.000 0.967 137 D CB -0.320 40.465 40.800 -0.026 0.000 1.017 137 D HN 0.273 nan 8.370 nan 0.000 0.512 138 S N 0.633 116.324 115.700 -0.016 0.000 2.584 138 S HA 0.296 4.766 4.470 0.000 0.000 0.270 138 S C 1.054 175.646 174.600 -0.014 0.000 1.346 138 S CA -0.413 57.778 58.200 -0.015 0.000 1.018 138 S CB 1.587 64.779 63.200 -0.013 0.000 0.899 138 S HN 0.415 nan 8.310 nan 0.000 0.542 139 K N -1.466 118.926 120.400 -0.013 0.000 2.434 139 K HA 0.050 4.370 4.320 0.000 0.000 0.170 139 K C -0.005 176.589 176.600 -0.010 0.000 1.738 139 K CA 0.123 56.403 56.287 -0.012 0.000 1.027 139 K CB -0.426 32.067 32.500 -0.013 0.000 1.595 139 K HN 0.691 nan 8.250 nan 0.000 0.546 140 T N -1.342 113.207 114.554 -0.010 0.000 3.144 140 T HA 0.225 4.575 4.350 0.000 0.000 0.290 140 T C 0.423 175.118 174.700 -0.007 0.000 0.966 140 T CA -0.421 61.675 62.100 -0.008 0.000 0.907 140 T CB 0.550 69.413 68.868 -0.007 0.000 1.152 140 T HN 0.076 nan 8.240 nan 0.000 0.532 141 R N 1.541 122.035 120.500 -0.010 0.000 2.623 141 R HA 0.290 4.630 4.340 0.000 0.000 0.271 141 R C 0.816 177.109 176.300 -0.011 0.000 1.043 141 R CA 0.438 56.530 56.100 -0.012 0.000 1.083 141 R CB 0.502 30.793 30.300 -0.016 0.000 0.974 141 R HN 0.202 nan 8.270 nan 0.000 0.436 142 K N 0.525 120.918 120.400 -0.012 0.000 2.469 142 K HA 0.125 4.445 4.320 0.000 0.000 0.228 142 K C -0.298 176.291 176.600 -0.019 0.000 1.266 142 K CA 0.161 56.442 56.287 -0.009 0.000 0.775 142 K CB 0.602 33.102 32.500 0.001 0.000 1.582 142 K HN 0.533 nan 8.250 nan 0.000 0.415 143 T N 2.328 116.868 114.554 -0.024 0.000 2.775 143 T HA 0.058 4.408 4.350 0.000 0.000 0.281 143 T C 0.123 174.770 174.700 -0.088 0.000 0.908 143 T CA 0.102 62.170 62.100 -0.053 0.000 1.123 143 T CB 0.525 69.362 68.868 -0.052 0.000 0.879 143 T HN 0.224 nan 8.240 nan 0.000 0.547 144 T N 0.367 114.867 114.554 -0.089 0.000 2.937 144 T HA 0.391 4.741 4.350 0.000 0.000 0.283 144 T C 1.847 176.466 174.700 -0.136 0.000 1.012 144 T CA -0.200 61.841 62.100 -0.099 0.000 0.997 144 T CB 1.328 70.157 68.868 -0.066 0.000 1.136 144 T HN 0.407 nan 8.240 nan 0.000 0.551 145 S N 0.431 116.048 115.700 -0.139 0.000 2.399 145 S HA -0.144 4.326 4.470 0.000 0.000 0.231 145 S C 1.782 176.313 174.600 -0.115 0.000 1.022 145 S CA 1.911 60.014 58.200 -0.162 0.000 0.983 145 S CB -0.752 62.345 63.200 -0.173 0.000 0.803 145 S HN 0.811 nan 8.310 nan 0.000 0.480 146 E N 1.488 121.638 120.200 -0.083 0.000 2.077 146 E HA -0.133 4.217 4.350 0.000 0.000 0.193 146 E C 2.226 178.801 176.600 -0.042 0.000 0.989 146 E CA 2.036 58.404 56.400 -0.054 0.000 0.800 146 E CB -0.872 28.804 29.700 -0.040 0.000 0.746 146 E HN 0.761 nan 8.360 nan 0.000 0.452 147 T N -1.826 112.698 114.554 -0.050 0.000 2.951 147 T HA -0.043 4.307 4.350 0.000 0.000 0.268 147 T C 1.875 176.564 174.700 -0.018 0.000 1.073 147 T CA 1.121 63.205 62.100 -0.026 0.000 1.134 147 T CB -0.413 68.439 68.868 -0.028 0.000 0.884 147 T HN 0.029 nan 8.240 nan 0.000 0.479 148 V N 1.705 121.558 119.914 -0.101 0.000 2.828 148 V HA -0.015 4.105 4.120 0.000 0.000 0.260 148 V C 2.055 178.194 176.094 0.074 0.000 1.101 148 V CA 1.329 63.576 62.300 -0.087 0.000 1.123 148 V CB -0.886 30.842 31.823 -0.158 0.000 0.704 148 V HN 0.520 nan 8.190 nan 0.000 0.493 149 R N 0.488 121.002 120.500 0.024 0.000 4.902 149 R HA 0.253 4.593 4.340 0.000 0.000 0.201 149 R C 1.145 177.478 176.300 0.055 0.000 2.020 149 R CA 0.470 56.587 56.100 0.029 0.000 1.674 149 R CB -0.266 30.032 30.300 -0.004 0.000 1.349 149 R HN 0.443 nan 8.270 nan 0.000 0.813 150 A N 0.090 122.974 122.820 0.107 0.000 2.348 150 A HA 0.085 4.405 4.320 0.000 0.000 0.224 150 A C 1.664 179.303 177.584 0.093 0.000 1.227 150 A CA -0.129 51.970 52.037 0.105 0.000 0.885 150 A CB 0.475 19.568 19.000 0.155 0.000 0.933 150 A HN 0.240 nan 8.150 nan 0.000 0.506 151 V N 0.343 120.312 119.914 0.092 0.000 2.970 151 V HA -0.063 4.057 4.120 0.000 0.000 0.260 151 V C 1.048 177.173 176.094 0.052 0.000 1.100 151 V CA 0.790 63.137 62.300 0.078 0.000 1.122 151 V CB -0.746 31.101 31.823 0.039 0.000 0.721 151 V HN 0.558 nan 8.190 nan 0.000 0.483 152 L N 2.011 123.258 121.223 0.039 0.000 2.505 152 L HA 0.196 4.536 4.340 0.000 0.000 0.279 152 L C -0.231 176.657 176.870 0.029 0.000 1.211 152 L CA 0.283 55.139 54.840 0.028 0.000 1.059 152 L CB -0.661 41.410 42.059 0.020 0.000 1.340 152 L HN 0.274 nan 8.230 nan 0.000 0.447 153 D N 0.000 120.419 120.400 0.031 0.000 6.856 153 D HA 0.000 4.640 4.640 0.000 0.000 0.175 153 D CA 0.000 54.016 54.000 0.026 0.000 0.868 153 D CB 0.000 40.818 40.800 0.030 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683