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 2qlc_1_C DATA FIRST_RESID 2 DATA SEQUENCE NLKVKGARDV FEYMKGRIPD ETKEHLFVLF LSTKNQILRH ETITIGTLTA DATA SEQUENCE SLIHPREIFK AAIRESAHSI ILVHNHPSGD VQPSNADKQV TSILKKAGDL DATA SEQUENCE LQIELLDHVI VGNNDWFSFR DHALL 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 0.000 175.537 175.510 0.045 0.000 1.280 2 N CA 0.000 53.067 53.050 0.028 0.000 0.885 2 N CB 0.000 38.507 38.487 0.033 0.000 1.341 3 L N 1.353 122.595 121.223 0.032 0.000 2.395 3 L HA 0.151 4.484 4.340 -0.012 0.000 0.218 3 L C 1.059 177.898 176.870 -0.052 0.000 1.130 3 L CA 0.681 55.522 54.840 0.002 0.000 0.826 3 L CB -0.050 42.023 42.059 0.023 0.000 0.941 3 L HN -0.005 nan 8.230 nan 0.000 0.451 4 K N 1.408 121.789 120.400 -0.032 0.000 2.262 4 K HA 0.280 4.593 4.320 -0.012 0.000 0.282 4 K C -0.865 175.708 176.600 -0.045 0.000 1.066 4 K CA -0.328 55.938 56.287 -0.036 0.000 0.901 4 K CB 1.221 33.710 32.500 -0.017 0.000 1.089 4 K HN -0.208 nan 8.250 nan 0.000 0.476 5 V N 6.313 126.193 119.914 -0.058 0.000 2.408 5 V HA 0.091 4.204 4.120 -0.012 0.000 0.267 5 V C 0.640 176.715 176.094 -0.033 0.000 1.047 5 V CA -0.050 62.214 62.300 -0.059 0.000 0.937 5 V CB 1.117 32.894 31.823 -0.077 0.000 0.999 5 V HN 0.869 nan 8.190 nan 0.000 0.472 6 K N 3.163 123.546 120.400 -0.029 0.000 2.287 6 K HA 0.402 4.715 4.320 -0.012 0.000 0.199 6 K C 0.880 177.472 176.600 -0.013 0.000 1.061 6 K CA 0.658 56.937 56.287 -0.014 0.000 0.976 6 K CB 0.636 33.131 32.500 -0.009 0.000 0.898 6 K HN 0.799 nan 8.250 nan 0.000 0.492 7 G N -0.873 107.909 108.800 -0.031 0.000 2.749 7 G HA2 0.459 4.412 3.960 -0.012 0.000 0.300 7 G HA3 0.459 4.412 3.960 -0.012 0.000 0.300 7 G C -0.155 174.689 174.900 -0.093 0.000 1.352 7 G CA -0.141 44.939 45.100 -0.032 0.000 0.789 7 G HN -0.007 nan 8.290 nan 0.000 0.509 8 A N -0.566 122.185 122.820 -0.115 0.000 2.014 8 A HA 0.052 4.365 4.320 -0.012 0.000 0.218 8 A C 2.170 179.340 177.584 -0.689 0.000 1.163 8 A CA 1.861 53.747 52.037 -0.252 0.000 0.652 8 A CB -0.394 18.572 19.000 -0.056 0.000 0.808 8 A HN 0.579 nan 8.150 nan 0.000 0.449 9 R N 0.089 120.113 120.500 -0.793 0.000 2.096 9 R HA -0.169 4.164 4.340 -0.012 0.000 0.235 9 R C 1.060 177.160 176.300 -0.334 0.000 1.127 9 R CA 1.838 57.450 56.100 -0.812 0.000 0.968 9 R CB -0.367 29.772 30.300 -0.267 0.000 0.861 9 R HN 0.463 nan 8.270 nan 0.000 0.440 10 D N -0.012 120.267 120.400 -0.201 0.000 2.178 10 D HA -0.119 4.514 4.640 -0.012 0.000 0.201 10 D C 1.925 178.170 176.300 -0.092 0.000 0.980 10 D CA 1.059 54.995 54.000 -0.106 0.000 0.842 10 D CB 0.036 40.789 40.800 -0.078 0.000 0.948 10 D HN 0.145 nan 8.370 nan 0.000 0.472 11 V N 1.058 120.894 119.914 -0.130 0.000 2.307 11 V HA -0.208 3.905 4.120 -0.012 0.000 0.245 11 V C 2.159 178.235 176.094 -0.030 0.000 1.045 11 V CA 1.104 63.360 62.300 -0.072 0.000 1.024 11 V CB -0.591 31.195 31.823 -0.063 0.000 0.651 11 V HN 0.058 nan 8.190 nan 0.000 0.449 12 F N 1.608 121.370 119.950 -0.314 0.000 2.069 12 F HA -0.186 4.334 4.527 -0.012 0.000 0.298 12 F C 2.503 178.199 175.800 -0.174 0.000 1.113 12 F CA 2.030 59.853 58.000 -0.295 0.000 1.214 12 F CB -0.331 38.254 39.000 -0.691 0.000 0.978 12 F HN 0.126 nan 8.300 nan 0.000 0.474 13 E N -0.485 119.564 120.200 -0.252 0.000 2.110 13 E HA -0.284 4.058 4.350 -0.012 0.000 0.193 13 E C 2.094 178.555 176.600 -0.231 0.000 0.988 13 E CA 1.639 57.857 56.400 -0.303 0.000 0.804 13 E CB -1.178 28.455 29.700 -0.111 0.000 0.745 13 E HN 0.680 nan 8.360 nan 0.000 0.458 14 Y N 0.538 120.690 120.300 -0.246 0.000 2.181 14 Y HA -0.167 4.376 4.550 -0.013 0.000 0.288 14 Y C 2.095 177.818 175.900 -0.295 0.000 1.146 14 Y CA 1.431 59.395 58.100 -0.227 0.000 1.164 14 Y CB 0.016 38.363 38.460 -0.189 0.000 0.982 14 Y HN -0.078 nan 8.280 nan 0.000 0.515 15 M N 1.391 120.812 119.600 -0.297 0.000 2.558 15 M HA -0.005 4.468 4.480 -0.012 0.000 0.255 15 M C 0.360 176.396 176.300 -0.440 0.000 1.113 15 M CA 0.680 55.714 55.300 -0.443 0.000 1.097 15 M CB -0.957 31.478 32.600 -0.274 0.000 1.426 15 M HN 0.225 nan 8.290 nan 0.000 0.488 16 K N -0.037 120.102 120.400 -0.435 0.000 2.297 16 K HA 0.413 4.725 4.320 -0.012 0.000 0.286 16 K C 0.859 177.272 176.600 -0.311 0.000 1.053 16 K CA 0.710 56.770 56.287 -0.377 0.000 0.940 16 K CB 0.565 32.768 32.500 -0.496 0.000 1.019 16 K HN 0.264 nan 8.250 nan 0.000 0.475 17 G N 3.445 112.104 108.800 -0.235 0.000 2.199 17 G HA2 -0.292 3.661 3.960 -0.012 0.000 0.254 17 G HA3 -0.292 3.661 3.960 -0.012 0.000 0.254 17 G C 0.728 175.494 174.900 -0.224 0.000 0.982 17 G CA 0.225 45.206 45.100 -0.198 0.000 0.632 17 G HN 0.706 nan 8.290 nan 0.000 0.529 18 R N -0.541 119.771 120.500 -0.314 0.000 2.437 18 R HA 0.394 4.727 4.340 -0.012 0.000 0.257 18 R C 0.632 176.732 176.300 -0.333 0.000 0.927 18 R CA -0.320 55.572 56.100 -0.347 0.000 1.078 18 R CB 0.546 30.500 30.300 -0.576 0.000 1.161 18 R HN 0.435 nan 8.270 nan 0.000 0.529 19 I N 2.743 123.160 120.570 -0.256 0.000 2.452 19 I HA 0.053 4.216 4.170 -0.012 0.000 0.287 19 I C -1.425 174.642 176.117 -0.084 0.000 1.079 19 I CA -1.751 59.453 61.300 -0.160 0.000 1.387 19 I CB 1.251 39.233 38.000 -0.030 0.000 1.404 19 I HN -0.172 nan 8.210 nan 0.000 0.522 20 P HA -0.112 nan 4.420 nan 0.000 0.218 20 P C -0.072 177.280 177.300 0.086 0.000 1.149 20 P CA 1.290 64.404 63.100 0.024 0.000 0.817 20 P CB 0.186 31.938 31.700 0.086 0.000 0.785 21 D N -1.358 119.145 120.400 0.172 0.000 2.386 21 D HA 0.083 4.715 4.640 -0.012 0.000 0.247 21 D C 0.191 176.646 176.300 0.259 0.000 1.336 21 D CA -0.226 53.903 54.000 0.215 0.000 0.976 21 D CB 0.882 41.818 40.800 0.227 0.000 1.257 21 D HN -0.243 nan 8.370 nan 0.000 0.570 22 E N 0.387 120.675 120.200 0.147 0.000 2.338 22 E HA -0.063 4.280 4.350 -0.012 0.000 0.197 22 E C 1.780 178.456 176.600 0.126 0.000 1.007 22 E CA 1.099 57.576 56.400 0.129 0.000 0.849 22 E CB 0.146 29.891 29.700 0.075 0.000 0.774 22 E HN 0.559 nan 8.360 nan 0.000 0.506 23 T N -2.108 112.511 114.554 0.108 0.000 3.148 23 T HA 0.127 4.470 4.350 -0.012 0.000 0.253 23 T C 0.592 175.336 174.700 0.074 0.000 1.134 23 T CA -0.013 62.136 62.100 0.081 0.000 1.051 23 T CB 0.095 68.998 68.868 0.057 0.000 0.959 23 T HN -0.135 nan 8.240 nan 0.000 0.525 24 K N 1.269 121.727 120.400 0.097 0.000 2.259 24 K HA 0.440 4.753 4.320 -0.012 0.000 0.249 24 K C -0.672 175.941 176.600 0.021 0.000 0.942 24 K CA -0.731 55.556 56.287 0.000 0.000 0.816 24 K CB 2.317 34.736 32.500 -0.135 0.000 1.155 24 K HN 0.232 nan 8.250 nan 0.000 0.428 25 E N 2.272 122.429 120.200 -0.071 0.000 2.289 25 E HA 0.092 4.435 4.350 -0.012 0.000 0.278 25 E C -1.077 175.376 176.600 -0.245 0.000 1.032 25 E CA -0.153 56.219 56.400 -0.047 0.000 0.854 25 E CB 0.511 30.201 29.700 -0.017 0.000 1.046 25 E HN 0.441 nan 8.360 nan 0.000 0.409 26 H N 2.025 121.007 119.070 -0.146 0.000 2.894 26 H HA 0.523 5.071 4.556 -0.012 0.000 0.368 26 H C -1.285 173.774 175.328 -0.448 0.000 1.181 26 H CA -0.819 54.971 56.048 -0.431 0.000 1.146 26 H CB 1.509 30.713 29.762 -0.930 0.000 1.839 26 H HN 0.381 nan 8.280 nan 0.000 0.557 27 L N 2.087 123.048 121.223 -0.436 0.000 2.404 27 L HA 0.523 4.855 4.340 -0.012 0.000 0.272 27 L C -1.897 174.745 176.870 -0.379 0.000 0.980 27 L CA -0.272 54.382 54.840 -0.310 0.000 0.836 27 L CB 0.313 42.195 42.059 -0.295 0.000 1.238 27 L HN 0.445 nan 8.230 nan 0.000 0.408 28 F N 3.871 123.833 119.950 0.019 0.000 2.523 28 F HA 0.772 5.291 4.527 -0.013 0.000 0.329 28 F C -0.075 175.662 175.800 -0.104 0.000 1.061 28 F CA -0.927 57.067 58.000 -0.011 0.000 0.967 28 F CB 1.989 40.989 39.000 0.000 0.000 1.218 28 F HN 0.101 nan 8.300 nan 0.000 0.480 29 V N 3.186 123.106 119.914 0.011 0.000 2.540 29 V HA 0.470 4.582 4.120 -0.012 0.000 0.302 29 V C -0.767 175.045 176.094 -0.471 0.000 1.035 29 V CA -0.747 61.387 62.300 -0.277 0.000 0.873 29 V CB 1.555 33.100 31.823 -0.464 0.000 0.992 29 V HN 0.403 nan 8.190 nan 0.000 0.428 30 L N 4.883 125.852 121.223 -0.424 0.000 2.307 30 L HA 0.616 4.949 4.340 -0.012 0.000 0.284 30 L C -0.577 176.022 176.870 -0.452 0.000 1.023 30 L CA -0.015 54.588 54.840 -0.395 0.000 0.810 30 L CB 1.046 42.959 42.059 -0.243 0.000 1.231 30 L HN 0.420 nan 8.230 nan 0.000 0.423 31 F N 4.003 123.951 119.950 -0.004 0.000 2.420 31 F HA 0.612 5.132 4.527 -0.011 0.000 0.342 31 F C -0.145 175.646 175.800 -0.016 0.000 1.113 31 F CA -0.699 57.298 58.000 -0.006 0.000 1.059 31 F CB 1.120 40.123 39.000 0.005 0.000 1.128 31 F HN 0.115 nan 8.300 nan 0.000 0.475 32 L N 2.093 123.415 121.223 0.164 0.000 2.354 32 L HA 0.560 4.893 4.340 -0.012 0.000 0.269 32 L C 0.200 177.152 176.870 0.137 0.000 1.005 32 L CA -0.548 54.349 54.840 0.095 0.000 0.819 32 L CB 2.123 44.215 42.059 0.055 0.000 1.311 32 L HN 0.689 nan 8.230 nan 0.000 0.423 33 S N -0.801 114.957 115.700 0.096 0.000 2.655 33 S HA 0.198 4.661 4.470 -0.012 0.000 0.265 33 S C 1.336 175.987 174.600 0.085 0.000 1.240 33 S CA 0.241 58.493 58.200 0.087 0.000 0.986 33 S CB 0.770 63.990 63.200 0.032 0.000 0.985 33 S HN 0.822 nan 8.310 nan 0.000 0.562 34 T N -1.485 113.037 114.554 -0.053 0.000 2.897 34 T HA -0.068 4.275 4.350 -0.012 0.000 0.271 34 T C 1.008 175.644 174.700 -0.106 0.000 1.084 34 T CA 1.179 63.107 62.100 -0.286 0.000 1.123 34 T CB -0.583 68.036 68.868 -0.415 0.000 0.865 34 T HN 0.703 nan 8.240 nan 0.000 0.496 35 K N 0.992 121.368 120.400 -0.041 0.000 2.437 35 K HA 0.290 4.602 4.320 -0.012 0.000 0.205 35 K C 0.236 176.838 176.600 0.003 0.000 1.026 35 K CA -0.173 56.103 56.287 -0.018 0.000 1.153 35 K CB -0.016 32.471 32.500 -0.022 0.000 0.863 35 K HN 0.415 nan 8.250 nan 0.000 0.502 36 N N 1.517 120.232 118.700 0.025 0.000 2.776 36 N HA -0.197 4.535 4.740 -0.012 0.000 0.250 36 N C -0.657 174.844 175.510 -0.015 0.000 1.112 36 N CA 0.232 53.292 53.050 0.016 0.000 0.733 36 N CB -0.527 37.966 38.487 0.010 0.000 1.097 36 N HN 0.243 nan 8.380 nan 0.000 0.558 37 Q N 1.012 120.806 119.800 -0.010 0.000 2.267 37 Q HA 0.449 4.781 4.340 -0.012 0.000 0.255 37 Q C -0.216 175.760 176.000 -0.040 0.000 0.923 37 Q CA -0.150 55.638 55.803 -0.026 0.000 0.925 37 Q CB 0.775 29.508 28.738 -0.008 0.000 1.195 37 Q HN 0.229 nan 8.270 nan 0.000 0.417 38 I N 5.641 126.148 120.570 -0.105 0.000 2.505 38 I HA -0.090 4.073 4.170 -0.012 0.000 0.287 38 I C 0.711 176.807 176.117 -0.034 0.000 1.104 38 I CA 0.244 61.453 61.300 -0.151 0.000 1.387 38 I CB 0.429 38.155 38.000 -0.456 0.000 1.404 38 I HN 0.710 nan 8.210 nan 0.000 0.528 39 L N 5.910 127.159 121.223 0.042 0.000 2.162 39 L HA 0.205 4.538 4.340 -0.012 0.000 0.205 39 L C 1.166 178.108 176.870 0.120 0.000 1.086 39 L CA 0.730 55.621 54.840 0.084 0.000 0.778 39 L CB -0.124 42.001 42.059 0.110 0.000 0.928 39 L HN 0.607 nan 8.230 nan 0.000 0.446 40 R N -1.197 119.411 120.500 0.180 0.000 2.829 40 R HA 0.211 4.544 4.340 -0.012 0.000 0.283 40 R C -1.747 174.695 176.300 0.236 0.000 1.013 40 R CA -0.581 55.649 56.100 0.216 0.000 0.848 40 R CB 1.408 31.859 30.300 0.252 0.000 1.291 40 R HN 0.165 nan 8.270 nan 0.000 0.496 41 H N -0.020 119.130 119.070 0.134 0.000 2.931 41 H HA 0.678 5.226 4.556 -0.012 0.000 0.331 41 H C -1.406 173.974 175.328 0.087 0.000 1.273 41 H CA -0.669 55.364 56.048 -0.026 0.000 1.171 41 H CB 2.592 32.349 29.762 -0.008 0.000 1.898 41 H HN 0.649 nan 8.280 nan 0.000 0.562 42 E N 0.434 120.734 120.200 0.165 0.000 2.381 42 E HA 0.227 4.569 4.350 -0.012 0.000 0.286 42 E C -1.485 175.280 176.600 0.274 0.000 0.960 42 E CA -0.521 55.991 56.400 0.186 0.000 0.793 42 E CB 2.299 32.137 29.700 0.230 0.000 1.225 42 E HN 0.656 nan 8.360 nan 0.000 0.420 43 T N 4.619 119.329 114.554 0.260 0.000 2.851 43 T HA 0.252 4.594 4.350 -0.012 0.000 0.298 43 T C 1.199 175.911 174.700 0.020 0.000 0.977 43 T CA 0.050 62.222 62.100 0.121 0.000 1.126 43 T CB 0.473 69.408 68.868 0.111 0.000 0.916 43 T HN 0.410 nan 8.240 nan 0.000 0.529 44 I N 1.927 122.453 120.570 -0.073 0.000 2.499 44 I HA 0.074 4.237 4.170 -0.012 0.000 0.243 44 I C 1.365 177.431 176.117 -0.086 0.000 1.085 44 I CA 0.445 61.702 61.300 -0.071 0.000 1.422 44 I CB 0.181 38.114 38.000 -0.112 0.000 1.165 44 I HN 0.632 nan 8.210 nan 0.000 0.440 45 T N -0.624 113.841 114.554 -0.148 0.000 2.903 45 T HA 0.672 5.015 4.350 -0.012 0.000 0.299 45 T C -0.725 173.849 174.700 -0.210 0.000 1.093 45 T CA -0.639 61.372 62.100 -0.149 0.000 1.002 45 T CB 2.358 71.131 68.868 -0.159 0.000 1.127 45 T HN -0.039 nan 8.240 nan 0.000 0.488 46 I N 1.493 121.941 120.570 -0.202 0.000 2.562 46 I HA 0.710 4.873 4.170 -0.012 0.000 0.301 46 I C 1.010 177.006 176.117 -0.202 0.000 1.003 46 I CA -0.318 60.803 61.300 -0.298 0.000 1.127 46 I CB 1.422 39.242 38.000 -0.301 0.000 1.304 46 I HN 1.312 nan 8.210 nan 0.000 0.446 47 G N 3.088 111.771 108.800 -0.195 0.000 2.631 47 G HA2 -0.164 3.788 3.960 -0.012 0.000 0.504 47 G HA3 -0.164 3.788 3.960 -0.012 0.000 0.504 47 G C -0.355 174.498 174.900 -0.078 0.000 1.306 47 G CA -0.977 44.058 45.100 -0.108 0.000 0.897 47 G HN 0.593 nan 8.290 nan 0.000 0.520 48 T N 0.948 115.483 114.554 -0.032 0.000 2.822 48 T HA 0.268 4.611 4.350 -0.012 0.000 0.288 48 T C 0.876 175.548 174.700 -0.048 0.000 0.991 48 T CA 0.628 62.728 62.100 -0.001 0.000 1.176 48 T CB 0.486 69.363 68.868 0.016 0.000 0.951 48 T HN 1.154 nan 8.240 nan 0.000 0.526 49 L N 5.546 126.728 121.223 -0.069 0.000 2.455 49 L HA 0.276 4.609 4.340 -0.012 0.000 0.272 49 L C 0.210 177.035 176.870 -0.075 0.000 1.174 49 L CA 0.756 55.507 54.840 -0.148 0.000 0.869 49 L CB 0.203 42.084 42.059 -0.298 0.000 1.130 49 L HN 0.655 nan 8.230 nan 0.000 0.474 50 T N 4.828 119.328 114.554 -0.091 0.000 2.879 50 T HA 0.521 4.864 4.350 -0.012 0.000 0.290 50 T C 1.068 175.714 174.700 -0.089 0.000 0.993 50 T CA -0.035 62.025 62.100 -0.066 0.000 0.975 50 T CB 1.658 70.492 68.868 -0.056 0.000 0.981 50 T HN 0.738 nan 8.240 nan 0.000 0.439 51 A N 2.685 125.466 122.820 -0.066 0.000 1.927 51 A HA -0.147 4.166 4.320 -0.012 0.000 0.220 51 A C 2.360 179.879 177.584 -0.108 0.000 1.185 51 A CA 2.358 54.350 52.037 -0.076 0.000 0.639 51 A CB -1.026 17.950 19.000 -0.039 0.000 0.820 51 A HN 0.959 nan 8.150 nan 0.000 0.451 52 S N -0.652 114.995 115.700 -0.088 0.000 2.507 52 S HA 0.053 4.516 4.470 -0.012 0.000 0.235 52 S C 1.330 175.819 174.600 -0.185 0.000 0.988 52 S CA 1.249 59.393 58.200 -0.094 0.000 0.944 52 S CB -0.433 62.744 63.200 -0.039 0.000 0.762 52 S HN 0.455 nan 8.310 nan 0.000 0.526 53 L N -0.021 121.069 121.223 -0.221 0.000 2.640 53 L HA 0.445 4.778 4.340 -0.012 0.000 0.230 53 L C -0.308 176.267 176.870 -0.492 0.000 1.123 53 L CA -0.229 54.433 54.840 -0.297 0.000 0.900 53 L CB 0.023 42.006 42.059 -0.126 0.000 1.146 53 L HN 0.209 nan 8.230 nan 0.000 0.484 54 I N -0.052 120.258 120.570 -0.433 0.000 2.337 54 I HA 0.075 4.238 4.170 -0.012 0.000 0.291 54 I C -0.218 175.644 176.117 -0.425 0.000 1.046 54 I CA 0.163 61.254 61.300 -0.348 0.000 1.324 54 I CB 0.420 38.300 38.000 -0.201 0.000 1.409 54 I HN 0.043 nan 8.210 nan 0.000 0.494 55 H N 7.692 126.755 119.070 -0.012 0.000 2.638 55 H HA 0.282 4.831 4.556 -0.012 0.000 0.303 55 H C -1.752 173.600 175.328 0.040 0.000 1.034 55 H CA -1.693 54.364 56.048 0.015 0.000 1.225 55 H CB 0.692 30.461 29.762 0.011 0.000 1.394 55 H HN 0.396 nan 8.280 nan 0.000 0.477 56 P HA -0.226 nan 4.420 nan 0.000 0.218 56 P C 1.679 179.156 177.300 0.295 0.000 1.148 56 P CA 1.112 64.366 63.100 0.256 0.000 0.822 56 P CB 0.339 32.208 31.700 0.281 0.000 0.784 57 R N 0.642 121.265 120.500 0.205 0.000 2.127 57 R HA -0.165 4.167 4.340 -0.012 0.000 0.238 57 R C 1.784 178.165 176.300 0.135 0.000 1.134 57 R CA 1.629 57.823 56.100 0.156 0.000 0.975 57 R CB -0.300 30.058 30.300 0.098 0.000 0.865 57 R HN 0.223 nan 8.270 nan 0.000 0.447 58 E N 0.126 120.401 120.200 0.125 0.000 2.086 58 E HA -0.069 4.273 4.350 -0.012 0.000 0.190 58 E C 2.086 178.724 176.600 0.065 0.000 0.975 58 E CA 1.051 57.502 56.400 0.085 0.000 0.813 58 E CB -0.001 29.752 29.700 0.089 0.000 0.768 58 E HN 0.369 nan 8.360 nan 0.000 0.457 59 I N 0.384 120.969 120.570 0.024 0.000 2.226 59 I HA -0.237 3.925 4.170 -0.012 0.000 0.245 59 I C 1.796 177.815 176.117 -0.163 0.000 1.100 59 I CA 1.197 62.431 61.300 -0.110 0.000 1.374 59 I CB -0.120 37.700 38.000 -0.300 0.000 1.057 59 I HN 0.040 nan 8.210 nan 0.000 0.413 60 F N 0.735 120.733 119.950 0.079 0.000 2.512 60 F HA -0.021 4.499 4.527 -0.012 0.000 0.296 60 F C 2.424 178.234 175.800 0.017 0.000 1.110 60 F CA 0.822 58.856 58.000 0.057 0.000 1.446 60 F CB -0.394 38.627 39.000 0.035 0.000 1.092 60 F HN -0.099 nan 8.300 nan 0.000 0.554 61 K N 0.682 121.174 120.400 0.153 0.000 2.057 61 K HA -0.173 4.139 4.320 -0.012 0.000 0.207 61 K C 2.226 178.817 176.600 -0.015 0.000 1.049 61 K CA 1.311 57.635 56.287 0.062 0.000 0.931 61 K CB -0.218 32.309 32.500 0.045 0.000 0.714 61 K HN 0.221 nan 8.250 nan 0.000 0.440 62 A N 0.896 123.694 122.820 -0.037 0.000 1.897 62 A HA -0.028 4.285 4.320 -0.012 0.000 0.215 62 A C 2.289 179.584 177.584 -0.482 0.000 1.181 62 A CA 1.604 53.533 52.037 -0.180 0.000 0.620 62 A CB -0.635 18.352 19.000 -0.020 0.000 0.821 62 A HN 0.455 nan 8.150 nan 0.000 0.443 63 A N 0.088 122.728 122.820 -0.299 0.000 1.902 63 A HA -0.097 4.216 4.320 -0.012 0.000 0.217 63 A C 2.104 179.593 177.584 -0.157 0.000 1.181 63 A CA 1.579 53.450 52.037 -0.276 0.000 0.623 63 A CB -0.626 18.473 19.000 0.166 0.000 0.818 63 A HN 0.486 nan 8.150 nan 0.000 0.443 64 I N -0.938 119.608 120.570 -0.039 0.000 2.226 64 I HA -0.252 3.910 4.170 -0.012 0.000 0.245 64 I C 2.673 178.745 176.117 -0.074 0.000 1.100 64 I CA 1.719 63.007 61.300 -0.020 0.000 1.374 64 I CB -0.286 37.727 38.000 0.021 0.000 1.057 64 I HN 0.374 nan 8.210 nan 0.000 0.413 65 R N 0.997 121.427 120.500 -0.116 0.000 2.120 65 R HA -0.167 4.165 4.340 -0.012 0.000 0.234 65 R C 1.504 177.709 176.300 -0.158 0.000 1.123 65 R CA 1.326 57.353 56.100 -0.122 0.000 0.975 65 R CB 0.006 30.232 30.300 -0.123 0.000 0.866 65 R HN 0.268 nan 8.270 nan 0.000 0.446 66 E N 0.465 120.504 120.200 -0.268 0.000 2.476 66 E HA 0.037 4.380 4.350 -0.012 0.000 0.191 66 E C -0.099 176.425 176.600 -0.126 0.000 1.064 66 E CA 0.225 56.472 56.400 -0.256 0.000 0.866 66 E CB 0.505 29.876 29.700 -0.548 0.000 0.952 66 E HN 0.239 nan 8.360 nan 0.000 0.492 67 S N 0.027 115.678 115.700 -0.083 0.000 3.521 67 S HA -0.234 4.229 4.470 -0.012 0.000 0.362 67 S C 0.456 175.071 174.600 0.024 0.000 1.044 67 S CA 0.513 58.702 58.200 -0.018 0.000 1.091 67 S CB -1.675 61.520 63.200 -0.007 0.000 0.908 67 S HN 0.498 nan 8.310 nan 0.000 0.473 68 A N -0.100 122.734 122.820 0.023 0.000 2.477 68 A HA 0.499 4.811 4.320 -0.012 0.000 0.246 68 A C 0.886 178.567 177.584 0.162 0.000 1.078 68 A CA 0.511 52.620 52.037 0.120 0.000 0.770 68 A CB 0.179 19.292 19.000 0.189 0.000 1.011 68 A HN 0.652 nan 8.150 nan 0.000 0.494 69 H N 1.613 120.728 119.070 0.074 0.000 2.415 69 H HA 0.143 4.692 4.556 -0.012 0.000 0.297 69 H C 0.803 176.184 175.328 0.088 0.000 1.048 69 H CA 1.602 57.689 56.048 0.066 0.000 1.365 69 H CB 0.223 30.011 29.762 0.044 0.000 1.421 69 H HN 0.740 nan 8.280 nan 0.000 0.533 70 S N -0.134 115.586 115.700 0.035 0.000 2.638 70 S HA 0.484 4.946 4.470 -0.012 0.000 0.274 70 S C -0.625 174.027 174.600 0.086 0.000 1.157 70 S CA -0.565 57.634 58.200 -0.001 0.000 0.826 70 S CB 1.809 64.982 63.200 -0.045 0.000 1.139 70 S HN 0.405 nan 8.310 nan 0.000 0.474 71 I N -1.329 119.278 120.570 0.061 0.000 2.785 71 I HA 0.747 4.910 4.170 -0.012 0.000 0.302 71 I C -1.535 174.561 176.117 -0.035 0.000 1.069 71 I CA -1.473 59.829 61.300 0.003 0.000 1.045 71 I CB 1.676 39.654 38.000 -0.037 0.000 1.236 71 I HN 0.674 nan 8.210 nan 0.000 0.429 72 I N 4.604 125.126 120.570 -0.081 0.000 2.569 72 I HA 0.403 4.565 4.170 -0.012 0.000 0.296 72 I C -1.049 175.022 176.117 -0.078 0.000 1.028 72 I CA -0.892 60.377 61.300 -0.052 0.000 1.082 72 I CB 2.242 40.220 38.000 -0.037 0.000 1.264 72 I HN 0.405 nan 8.210 nan 0.000 0.429 73 L N 6.818 128.016 121.223 -0.042 0.000 2.309 73 L HA 0.622 4.954 4.340 -0.012 0.000 0.282 73 L C -0.556 176.413 176.870 0.164 0.000 1.036 73 L CA -0.466 54.330 54.840 -0.073 0.000 0.806 73 L CB 1.714 43.559 42.059 -0.356 0.000 1.220 73 L HN 0.236 nan 8.230 nan 0.000 0.429 74 V N 3.817 123.862 119.914 0.218 0.000 2.638 74 V HA 0.434 4.547 4.120 -0.012 0.000 0.306 74 V C -0.824 175.545 176.094 0.458 0.000 1.052 74 V CA -0.771 61.751 62.300 0.370 0.000 0.885 74 V CB 1.796 33.794 31.823 0.291 0.000 0.999 74 V HN 0.803 nan 8.190 nan 0.000 0.424 75 H N 3.991 123.261 119.070 0.334 0.000 2.658 75 H HA 0.548 5.097 4.556 -0.012 0.000 0.337 75 H C -0.485 174.936 175.328 0.155 0.000 1.009 75 H CA -0.636 55.532 56.048 0.199 0.000 1.231 75 H CB 1.555 31.471 29.762 0.258 0.000 1.508 75 H HN 0.897 nan 8.280 nan 0.000 0.517 76 N N 2.678 121.534 118.700 0.259 0.000 2.417 76 N HA 0.203 4.936 4.740 -0.012 0.000 0.300 76 N C -1.603 173.801 175.510 -0.177 0.000 1.102 76 N CA -0.679 52.432 53.050 0.103 0.000 0.886 76 N CB 1.558 40.211 38.487 0.277 0.000 1.203 76 N HN 0.537 nan 8.380 nan 0.000 0.496 77 H N 0.788 119.880 119.070 0.036 0.000 2.587 77 H HA 0.272 4.823 4.556 -0.008 0.000 0.325 77 H C -1.578 173.789 175.328 0.067 0.000 1.012 77 H CA -1.802 54.263 56.048 0.028 0.000 1.213 77 H CB 1.857 31.591 29.762 -0.047 0.000 1.431 77 H HN 0.625 nan 8.280 nan 0.000 0.492 78 P HA -0.245 nan 4.420 nan 0.000 0.217 78 P C 1.388 178.757 177.300 0.115 0.000 1.148 78 P CA 1.559 64.740 63.100 0.136 0.000 0.834 78 P CB 0.244 32.010 31.700 0.110 0.000 0.783 79 S N -1.352 114.419 115.700 0.118 0.000 2.419 79 S HA -0.002 4.461 4.470 -0.012 0.000 0.233 79 S C 1.947 176.576 174.600 0.048 0.000 1.016 79 S CA 1.255 59.490 58.200 0.058 0.000 0.974 79 S CB -1.606 61.600 63.200 0.009 0.000 0.786 79 S HN 0.366 nan 8.310 nan 0.000 0.492 80 G N 1.188 110.039 108.800 0.086 0.000 2.176 80 G HA2 -0.289 3.664 3.960 -0.012 0.000 0.253 80 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.253 80 G C -0.205 174.710 174.900 0.026 0.000 0.979 80 G CA 0.209 45.355 45.100 0.077 0.000 0.641 80 G HN 0.795 nan 8.290 nan 0.000 0.530 81 D N 0.197 120.571 120.400 -0.043 0.000 2.308 81 D HA 0.468 5.101 4.640 -0.012 0.000 0.251 81 D C 1.312 177.515 176.300 -0.162 0.000 1.127 81 D CA 0.345 54.270 54.000 -0.125 0.000 0.876 81 D CB 1.389 42.077 40.800 -0.188 0.000 1.176 81 D HN 0.764 nan 8.370 nan 0.000 0.446 82 V N 1.193 121.026 119.914 -0.135 0.000 3.070 82 V HA 0.285 4.398 4.120 -0.012 0.000 0.345 82 V C 0.369 176.284 176.094 -0.299 0.000 1.403 82 V CA -0.699 61.541 62.300 -0.101 0.000 1.155 82 V CB -0.743 31.100 31.823 0.034 0.000 1.140 82 V HN 0.581 nan 8.190 nan 0.000 0.505 83 Q N 2.959 122.538 119.800 -0.369 0.000 2.332 83 Q HA 0.331 4.663 4.340 -0.012 0.000 0.263 83 Q C -2.245 173.439 176.000 -0.528 0.000 0.979 83 Q CA -1.587 53.900 55.803 -0.527 0.000 0.885 83 Q CB 1.283 29.809 28.738 -0.352 0.000 1.218 83 Q HN 0.424 nan 8.270 nan 0.000 0.405 84 P HA 0.022 nan 4.420 nan 0.000 0.275 84 P C -1.052 176.149 177.300 -0.165 0.000 1.227 84 P CA -0.193 62.670 63.100 -0.395 0.000 0.781 84 P CB 1.306 32.640 31.700 -0.611 0.000 0.906 85 S N 1.426 117.138 115.700 0.020 0.000 2.713 85 S HA 0.232 4.694 4.470 -0.012 0.000 0.283 85 S C 1.116 175.767 174.600 0.085 0.000 1.161 85 S CA -0.560 57.665 58.200 0.042 0.000 0.999 85 S CB 0.419 63.679 63.200 0.100 0.000 1.039 85 S HN 0.370 nan 8.310 nan 0.000 0.548 86 N N 0.574 119.309 118.700 0.059 0.000 2.149 86 N HA -0.102 4.631 4.740 -0.012 0.000 0.188 86 N C 1.920 177.485 175.510 0.092 0.000 1.019 86 N CA 1.235 54.327 53.050 0.070 0.000 0.857 86 N CB -0.394 38.118 38.487 0.041 0.000 0.997 86 N HN 0.752 nan 8.380 nan 0.000 0.426 87 A N 1.143 124.016 122.820 0.088 0.000 1.930 87 A HA -0.171 4.141 4.320 -0.012 0.000 0.217 87 A C 1.741 179.393 177.584 0.113 0.000 1.175 87 A CA 1.371 53.453 52.037 0.075 0.000 0.627 87 A CB -0.308 18.723 19.000 0.052 0.000 0.815 87 A HN 0.166 nan 8.150 nan 0.000 0.443 88 D N -0.097 120.429 120.400 0.210 0.000 2.133 88 D HA -0.162 4.470 4.640 -0.012 0.000 0.195 88 D C 1.916 178.382 176.300 0.277 0.000 0.997 88 D CA 1.577 55.778 54.000 0.335 0.000 0.840 88 D CB -0.175 40.925 40.800 0.500 0.000 0.947 88 D HN 0.494 nan 8.370 nan 0.000 0.452 89 K N 0.418 121.003 120.400 0.308 0.000 2.025 89 K HA -0.127 4.186 4.320 -0.012 0.000 0.207 89 K C 2.373 179.058 176.600 0.142 0.000 1.049 89 K CA 0.973 57.435 56.287 0.291 0.000 0.933 89 K CB -0.036 32.620 32.500 0.260 0.000 0.714 89 K HN 0.200 nan 8.250 nan 0.000 0.438 90 Q N 0.321 120.177 119.800 0.094 0.000 2.050 90 Q HA -0.144 4.188 4.340 -0.012 0.000 0.202 90 Q C 2.187 178.194 176.000 0.012 0.000 0.980 90 Q CA 1.573 57.404 55.803 0.047 0.000 0.840 90 Q CB -0.267 28.489 28.738 0.030 0.000 0.898 90 Q HN 0.081 nan 8.270 nan 0.000 0.424 91 V N 0.993 120.899 119.914 -0.012 0.000 2.332 91 V HA -0.280 3.832 4.120 -0.012 0.000 0.248 91 V C 2.210 178.242 176.094 -0.103 0.000 1.055 91 V CA 2.212 64.468 62.300 -0.073 0.000 1.038 91 V CB -0.955 30.799 31.823 -0.114 0.000 0.651 91 V HN 0.455 nan 8.190 nan 0.000 0.450 92 T N -0.606 113.884 114.554 -0.106 0.000 2.708 92 T HA -0.218 4.124 4.350 -0.012 0.000 0.266 92 T C 2.158 176.831 174.700 -0.044 0.000 1.037 92 T CA 1.959 63.968 62.100 -0.151 0.000 1.146 92 T CB -0.364 68.330 68.868 -0.290 0.000 0.865 92 T HN 0.551 nan 8.240 nan 0.000 0.435 93 S N 0.679 116.386 115.700 0.011 0.000 2.359 93 S HA -0.088 4.375 4.470 -0.012 0.000 0.224 93 S C 2.078 176.694 174.600 0.027 0.000 1.035 93 S CA 1.061 59.283 58.200 0.037 0.000 1.018 93 S CB -0.578 62.653 63.200 0.053 0.000 0.876 93 S HN 0.460 nan 8.310 nan 0.000 0.448 94 I N 1.090 121.669 120.570 0.016 0.000 2.127 94 I HA -0.190 3.972 4.170 -0.012 0.000 0.241 94 I C 2.269 178.419 176.117 0.055 0.000 1.075 94 I CA 1.396 62.711 61.300 0.025 0.000 1.334 94 I CB -0.338 37.667 38.000 0.009 0.000 1.040 94 I HN 0.327 nan 8.210 nan 0.000 0.405 95 L N 0.198 121.450 121.223 0.048 0.000 2.156 95 L HA -0.170 4.163 4.340 -0.012 0.000 0.208 95 L C 2.525 179.484 176.870 0.148 0.000 1.095 95 L CA 0.853 55.771 54.840 0.130 0.000 0.770 95 L CB -0.521 41.548 42.059 0.017 0.000 0.914 95 L HN 0.171 nan 8.230 nan 0.000 0.439 96 K N 1.062 121.501 120.400 0.066 0.000 2.026 96 K HA -0.185 4.127 4.320 -0.012 0.000 0.208 96 K C 2.013 178.639 176.600 0.045 0.000 1.048 96 K CA 1.640 57.963 56.287 0.059 0.000 0.929 96 K CB 0.010 32.536 32.500 0.044 0.000 0.713 96 K HN 0.096 nan 8.250 nan 0.000 0.439 97 K N -0.459 119.961 120.400 0.033 0.000 2.062 97 K HA 0.038 4.350 4.320 -0.012 0.000 0.205 97 K C 2.131 178.713 176.600 -0.031 0.000 1.051 97 K CA 1.009 57.300 56.287 0.006 0.000 0.941 97 K CB -0.189 32.316 32.500 0.010 0.000 0.719 97 K HN 0.225 nan 8.250 nan 0.000 0.440 98 A N 1.189 123.995 122.820 -0.022 0.000 1.908 98 A HA -0.123 4.189 4.320 -0.012 0.000 0.218 98 A C 2.383 179.753 177.584 -0.357 0.000 1.181 98 A CA 2.019 53.970 52.037 -0.143 0.000 0.627 98 A CB -1.247 17.746 19.000 -0.011 0.000 0.818 98 A HN 0.434 nan 8.150 nan 0.000 0.445 99 G N -0.721 107.983 108.800 -0.161 0.000 2.422 99 G HA2 -0.175 3.778 3.960 -0.012 0.000 0.218 99 G HA3 -0.175 3.778 3.960 -0.012 0.000 0.218 99 G C 1.145 175.973 174.900 -0.120 0.000 1.140 99 G CA 1.170 46.190 45.100 -0.133 0.000 0.775 99 G HN 0.457 nan 8.290 nan 0.000 0.545 100 D N 0.063 120.416 120.400 -0.078 0.000 2.120 100 D HA -0.056 4.576 4.640 -0.012 0.000 0.202 100 D C 2.429 178.679 176.300 -0.083 0.000 0.972 100 D CA 0.367 54.332 54.000 -0.058 0.000 0.837 100 D CB -0.386 40.398 40.800 -0.027 0.000 0.989 100 D HN 0.196 nan 8.370 nan 0.000 0.469 101 L N 0.813 121.974 121.223 -0.104 0.000 2.021 101 L HA -0.157 4.176 4.340 -0.012 0.000 0.215 101 L C 1.903 178.692 176.870 -0.135 0.000 1.074 101 L CA 1.689 56.464 54.840 -0.109 0.000 0.760 101 L CB -0.556 41.433 42.059 -0.116 0.000 0.889 101 L HN 0.029 nan 8.230 nan 0.000 0.433 102 L N -1.091 120.001 121.223 -0.217 0.000 2.558 102 L HA 0.052 4.384 4.340 -0.012 0.000 0.225 102 L C 0.937 177.719 176.870 -0.146 0.000 1.128 102 L CA 0.190 54.896 54.840 -0.223 0.000 0.868 102 L CB -0.318 41.492 42.059 -0.415 0.000 1.006 102 L HN 0.416 nan 8.230 nan 0.000 0.454 103 Q N 0.228 119.957 119.800 -0.118 0.000 2.481 103 Q HA -0.198 4.134 4.340 -0.012 0.000 0.272 103 Q C -0.291 175.658 176.000 -0.084 0.000 1.157 103 Q CA 0.651 56.407 55.803 -0.079 0.000 0.935 103 Q CB -1.498 27.213 28.738 -0.044 0.000 1.338 103 Q HN 0.504 nan 8.270 nan 0.000 0.494 104 I N 0.932 121.461 120.570 -0.069 0.000 2.502 104 I HA 0.187 4.349 4.170 -0.012 0.000 0.276 104 I C 0.401 176.559 176.117 0.069 0.000 1.057 104 I CA -0.328 60.983 61.300 0.017 0.000 1.163 104 I CB 1.139 39.263 38.000 0.205 0.000 1.288 104 I HN 0.097 nan 8.210 nan 0.000 0.479 105 E N 4.890 125.068 120.200 -0.037 0.000 2.360 105 E HA 0.107 4.450 4.350 -0.012 0.000 0.269 105 E C -0.663 175.967 176.600 0.051 0.000 1.022 105 E CA -0.771 55.627 56.400 -0.003 0.000 0.887 105 E CB 1.210 30.878 29.700 -0.053 0.000 0.990 105 E HN 0.350 nan 8.360 nan 0.000 0.426 106 L N 6.712 127.981 121.223 0.075 0.000 2.433 106 L HA 0.062 4.395 4.340 -0.012 0.000 0.284 106 L C 0.511 177.406 176.870 0.042 0.000 1.120 106 L CA 0.571 55.444 54.840 0.057 0.000 0.879 106 L CB 0.116 42.207 42.059 0.054 0.000 1.232 106 L HN 0.772 nan 8.230 nan 0.000 0.454 107 L N 2.597 123.841 121.223 0.035 0.000 2.179 107 L HA 0.129 4.462 4.340 -0.012 0.000 0.208 107 L C 0.334 177.243 176.870 0.065 0.000 1.096 107 L CA 0.709 55.575 54.840 0.042 0.000 0.779 107 L CB -0.110 41.969 42.059 0.032 0.000 0.922 107 L HN 0.664 nan 8.230 nan 0.000 0.443 108 D N -2.717 117.727 120.400 0.074 0.000 2.710 108 D HA 0.200 4.833 4.640 -0.012 0.000 0.276 108 D C -1.527 174.869 176.300 0.159 0.000 1.267 108 D CA -0.530 53.548 54.000 0.129 0.000 0.772 108 D CB 1.274 42.152 40.800 0.130 0.000 1.299 108 D HN 0.001 nan 8.370 nan 0.000 0.421 109 H N 0.523 119.641 119.070 0.079 0.000 2.823 109 H HA 0.607 5.156 4.556 -0.012 0.000 0.332 109 H C -1.463 174.040 175.328 0.293 0.000 0.980 109 H CA -0.723 55.354 56.048 0.049 0.000 1.286 109 H CB 1.139 30.715 29.762 -0.309 0.000 1.541 109 H HN 0.043 nan 8.280 nan 0.000 0.521 110 V N 7.439 127.603 119.914 0.417 0.000 2.409 110 V HA 0.270 4.382 4.120 -0.012 0.000 0.291 110 V C 0.144 176.441 176.094 0.339 0.000 1.020 110 V CA -0.683 61.827 62.300 0.350 0.000 0.848 110 V CB 1.466 33.450 31.823 0.269 0.000 0.990 110 V HN 0.625 nan 8.190 nan 0.000 0.430 111 I N 5.686 126.449 120.570 0.322 0.000 2.325 111 I HA 0.446 4.609 4.170 -0.012 0.000 0.291 111 I C -0.010 176.296 176.117 0.314 0.000 1.019 111 I CA -0.610 60.840 61.300 0.251 0.000 1.302 111 I CB 1.553 39.646 38.000 0.154 0.000 1.401 111 I HN 0.537 nan 8.210 nan 0.000 0.485 112 V N 3.261 123.354 119.914 0.299 0.000 2.459 112 V HA 0.955 5.068 4.120 -0.012 0.000 0.295 112 V C 0.201 176.471 176.094 0.294 0.000 1.029 112 V CA -0.180 62.345 62.300 0.376 0.000 0.874 112 V CB 0.986 33.058 31.823 0.415 0.000 0.985 112 V HN 0.799 nan 8.190 nan 0.000 0.438 113 G N 3.014 111.995 108.800 0.301 0.000 3.135 113 G HA2 0.329 4.282 3.960 -0.012 0.000 0.159 113 G HA3 0.329 4.282 3.960 -0.012 0.000 0.159 113 G C 0.264 175.329 174.900 0.276 0.000 1.244 113 G CA -0.294 44.944 45.100 0.231 0.000 0.965 113 G HN 0.609 nan 8.290 nan 0.000 0.599 114 N N 0.319 119.140 118.700 0.202 0.000 2.048 114 N HA -0.075 4.658 4.740 -0.012 0.000 0.193 114 N C 0.919 176.602 175.510 0.288 0.000 1.061 114 N CA 1.213 54.379 53.050 0.193 0.000 0.849 114 N CB -0.248 38.311 38.487 0.120 0.000 1.044 114 N HN 0.415 nan 8.380 nan 0.000 0.429 115 N N 0.325 119.166 118.700 0.235 0.000 2.433 115 N HA 0.137 4.870 4.740 -0.012 0.000 0.270 115 N C -1.783 173.763 175.510 0.061 0.000 1.354 115 N CA -0.110 53.124 53.050 0.307 0.000 0.889 115 N CB 0.599 39.213 38.487 0.211 0.000 1.285 115 N HN 0.052 nan 8.380 nan 0.000 0.503 116 D N -0.224 120.179 120.400 0.006 0.000 2.581 116 D HA 0.469 5.102 4.640 -0.012 0.000 0.232 116 D C -1.207 175.029 176.300 -0.106 0.000 1.143 116 D CA -0.369 53.501 54.000 -0.216 0.000 0.881 116 D CB 1.480 42.212 40.800 -0.112 0.000 1.500 116 D HN 0.047 nan 8.370 nan 0.000 0.458 117 W N 1.533 122.689 121.300 -0.240 0.000 3.137 117 W HA 0.611 5.265 4.660 -0.010 0.000 0.324 117 W C -1.925 174.629 176.519 0.059 0.000 1.253 117 W CA -1.205 56.090 57.345 -0.083 0.000 1.183 117 W CB 0.373 29.731 29.460 -0.170 0.000 1.424 117 W HN 0.334 nan 8.180 nan 0.000 0.566 118 F N 2.613 122.685 119.950 0.203 0.000 2.539 118 F HA 0.476 4.997 4.527 -0.010 0.000 0.328 118 F C -0.605 175.347 175.800 0.253 0.000 1.148 118 F CA -0.494 57.564 58.000 0.095 0.000 0.940 118 F CB 1.745 40.691 39.000 -0.090 0.000 1.194 118 F HN 0.307 nan 8.300 nan 0.000 0.438 119 S N 5.567 121.242 115.700 -0.041 0.000 2.438 119 S HA 0.301 4.763 4.470 -0.012 0.000 0.293 119 S C 0.874 175.413 174.600 -0.102 0.000 1.141 119 S CA -0.372 57.886 58.200 0.097 0.000 1.080 119 S CB 0.331 63.648 63.200 0.194 0.000 0.978 119 S HN 0.653 nan 8.310 nan 0.000 0.479 120 F N 3.889 123.854 119.950 0.025 0.000 2.134 120 F HA 0.048 4.568 4.527 -0.011 0.000 0.299 120 F C 2.557 178.407 175.800 0.085 0.000 1.097 120 F CA 1.419 59.490 58.000 0.118 0.000 1.264 120 F CB -0.246 38.881 39.000 0.212 0.000 1.001 120 F HN 0.606 nan 8.300 nan 0.000 0.479 121 R N 0.538 121.197 120.500 0.265 0.000 2.083 121 R HA -0.178 4.155 4.340 -0.012 0.000 0.237 121 R C 1.639 177.974 176.300 0.058 0.000 1.137 121 R CA 2.084 58.274 56.100 0.150 0.000 0.951 121 R CB -0.454 29.917 30.300 0.118 0.000 0.851 121 R HN 0.155 nan 8.270 nan 0.000 0.434 122 D N -0.713 119.689 120.400 0.002 0.000 2.309 122 D HA -0.114 4.518 4.640 -0.012 0.000 0.212 122 D C 0.887 176.992 176.300 -0.324 0.000 0.968 122 D CA 1.190 55.110 54.000 -0.134 0.000 0.882 122 D CB -0.131 40.581 40.800 -0.146 0.000 0.918 122 D HN 0.475 nan 8.370 nan 0.000 0.503 123 H N -0.486 118.466 119.070 -0.196 0.000 2.529 123 H HA 0.498 5.048 4.556 -0.011 0.000 0.277 123 H C 0.782 176.073 175.328 -0.061 0.000 1.004 123 H CA 0.393 56.335 56.048 -0.176 0.000 1.167 123 H CB 0.381 29.962 29.762 -0.302 0.000 1.445 123 H HN 0.021 nan 8.280 nan 0.000 0.554 124 A N 0.643 123.494 122.820 0.052 0.000 2.869 124 A HA -0.203 4.109 4.320 -0.012 0.000 0.280 124 A C 0.738 178.388 177.584 0.110 0.000 1.458 124 A CA 0.913 52.989 52.037 0.066 0.000 0.776 124 A CB -2.147 16.872 19.000 0.032 0.000 1.028 124 A HN 0.497 nan 8.150 nan 0.000 0.547 125 L N -1.891 119.432 121.223 0.166 0.000 2.906 125 L HA 0.372 4.705 4.340 -0.012 0.000 0.255 125 L C 0.849 177.923 176.870 0.340 0.000 1.166 125 L CA -0.085 54.889 54.840 0.223 0.000 0.977 125 L CB 0.279 42.445 42.059 0.178 0.000 1.313 125 L HN 0.598 nan 8.230 nan 0.000 0.549 126 L N 0.000 121.392 121.223 0.281 0.000 2.949 126 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 126 L CA 0.000 54.995 54.840 0.258 0.000 0.813 126 L CB 0.000 42.191 42.059 0.220 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502