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 1h3m_1_A DATA FIRST_RESID 6 DATA SEQUENCE LDVCAVVPAA XXXXXXXXXC PKQYLSIGNQ TILEHSVHAL LAHPRVKRVV DATA SEQUENCE IAISPGDSRF AQLPLANHPQ ITVVDGGDER ADSVLTGLKA AGDAQWVLVH DATA SEQUENCE DAARPCLHQD DLARLLALSE TSRTGGILAA PVRDTMKRAE PGKNAIAHTV DATA SEQUENCE DRNGLWHALT PQFFPRELLH DCLTRALNEG ATITDEASAL EYCGFHPQLV DATA SEQUENCE EGRADNIKVT RPEDLALAEF YLTR 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.906 176.870 0.060 0.000 1.165 6 L CA 0.000 54.858 54.840 0.031 0.000 0.813 6 L CB 0.000 42.065 42.059 0.010 0.000 0.961 7 D N 1.091 121.541 120.400 0.083 0.000 2.382 7 D HA 0.391 5.031 4.640 -0.000 0.000 0.245 7 D C -0.234 176.152 176.300 0.144 0.000 1.120 7 D CA 0.555 54.612 54.000 0.095 0.000 0.890 7 D CB 2.137 42.987 40.800 0.083 0.000 1.201 7 D HN -0.253 nan 8.370 nan 0.000 0.433 8 V N 2.483 122.477 119.914 0.134 0.000 2.638 8 V HA 0.208 4.328 4.120 -0.000 0.000 0.306 8 V C -0.234 175.941 176.094 0.135 0.000 1.052 8 V CA -0.862 61.551 62.300 0.189 0.000 0.885 8 V CB 2.240 34.157 31.823 0.155 0.000 0.999 8 V HN 0.678 nan 8.190 nan 0.000 0.424 9 C N 4.901 124.293 119.300 0.152 0.000 2.350 9 C HA 0.863 5.323 4.460 -0.000 0.000 0.348 9 C C 0.742 175.800 174.990 0.113 0.000 1.260 9 C CA -0.290 58.793 59.018 0.109 0.000 1.966 9 C CB 0.257 28.053 27.740 0.093 0.000 2.380 9 C HN 1.047 nan 8.230 nan 0.000 0.535 10 A N 4.596 127.461 122.820 0.076 0.000 2.303 10 A HA 0.772 5.092 4.320 -0.000 0.000 0.317 10 A C -0.900 176.723 177.584 0.065 0.000 1.149 10 A CA -0.340 51.739 52.037 0.071 0.000 0.822 10 A CB 0.844 19.867 19.000 0.038 0.000 1.131 10 A HN 0.844 nan 8.150 nan 0.000 0.493 11 V N 2.332 122.291 119.914 0.075 0.000 2.531 11 V HA 0.411 4.531 4.120 -0.000 0.000 0.301 11 V C -0.657 175.464 176.094 0.045 0.000 1.034 11 V CA -0.486 61.845 62.300 0.051 0.000 0.865 11 V CB 1.654 33.510 31.823 0.054 0.000 0.995 11 V HN 0.634 nan 8.190 nan 0.000 0.424 12 V N 7.168 127.087 119.914 0.008 0.000 2.334 12 V HA 0.393 4.513 4.120 -0.000 0.000 0.281 12 V C -2.403 173.659 176.094 -0.053 0.000 1.016 12 V CA -1.966 60.323 62.300 -0.018 0.000 0.832 12 V CB 1.938 33.743 31.823 -0.030 0.000 0.999 12 V HN 0.736 nan 8.190 nan 0.000 0.439 13 P HA 0.319 nan 4.420 nan 0.000 0.279 13 P C -0.012 177.234 177.300 -0.089 0.000 1.318 13 P CA -0.068 62.995 63.100 -0.062 0.000 0.819 13 P CB 1.090 32.764 31.700 -0.043 0.000 0.927 14 A N 2.756 125.511 122.820 -0.108 0.000 2.713 14 A HA 0.719 5.039 4.320 -0.000 0.000 0.296 14 A C 0.419 177.941 177.584 -0.102 0.000 1.255 14 A CA 0.099 52.054 52.037 -0.136 0.000 0.955 14 A CB -0.358 18.538 19.000 -0.173 0.000 1.149 14 A HN 0.620 nan 8.150 nan 0.000 0.538 26 P HA 0.309 nan 4.420 nan 0.000 0.271 26 P C 0.891 178.202 177.300 0.018 0.000 1.216 26 P CA -0.083 63.043 63.100 0.044 0.000 0.771 26 P CB 0.885 32.594 31.700 0.016 0.000 0.864 27 K N 2.285 122.675 120.400 -0.015 0.000 2.211 27 K HA -0.196 4.124 4.320 -0.000 0.000 0.204 27 K C 1.474 178.049 176.600 -0.042 0.000 1.047 27 K CA 1.460 57.742 56.287 -0.010 0.000 0.935 27 K CB -0.133 32.362 32.500 -0.009 0.000 0.728 27 K HN 0.615 nan 8.250 nan 0.000 0.452 28 Q N -0.352 119.356 119.800 -0.154 0.000 2.364 28 Q HA -0.112 4.228 4.340 -0.000 0.000 0.207 28 Q C 1.026 176.917 176.000 -0.181 0.000 0.970 28 Q CA 1.338 57.011 55.803 -0.217 0.000 0.888 28 Q CB -0.484 28.038 28.738 -0.359 0.000 0.951 28 Q HN 0.470 nan 8.270 nan 0.000 0.469 29 Y N 0.284 120.615 120.300 0.051 0.000 2.466 29 Y HA 0.246 4.796 4.550 -0.000 0.000 0.272 29 Y C 0.363 176.291 175.900 0.047 0.000 1.169 29 Y CA -0.914 57.218 58.100 0.052 0.000 1.285 29 Y CB 0.438 38.929 38.460 0.051 0.000 1.078 29 Y HN 0.025 nan 8.280 nan 0.000 0.523 30 L N 0.116 121.434 121.223 0.159 0.000 2.464 30 L HA 0.190 4.530 4.340 -0.000 0.000 0.264 30 L C 0.258 177.203 176.870 0.125 0.000 1.199 30 L CA -0.044 54.867 54.840 0.117 0.000 0.818 30 L CB 0.778 42.885 42.059 0.081 0.000 1.102 30 L HN -0.059 nan 8.230 nan 0.000 0.473 31 S N 1.935 117.702 115.700 0.111 0.000 2.500 31 S HA 0.615 5.085 4.470 -0.000 0.000 0.301 31 S C -0.460 174.219 174.600 0.131 0.000 1.092 31 S CA -0.479 57.797 58.200 0.126 0.000 1.030 31 S CB 1.593 64.851 63.200 0.096 0.000 1.031 31 S HN 0.326 nan 8.310 nan 0.000 0.483 32 I N 3.125 123.814 120.570 0.199 0.000 2.390 32 I HA 0.480 4.650 4.170 -0.000 0.000 0.283 32 I C 0.995 177.246 176.117 0.224 0.000 1.016 32 I CA -0.076 61.328 61.300 0.173 0.000 1.151 32 I CB 0.676 38.733 38.000 0.096 0.000 1.293 32 I HN 0.938 nan 8.210 nan 0.000 0.458 33 G N 6.116 114.993 108.800 0.130 0.000 2.596 33 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.304 33 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.304 33 G C 0.955 175.911 174.900 0.093 0.000 1.189 33 G CA 0.671 45.834 45.100 0.104 0.000 0.986 33 G HN 0.669 nan 8.290 nan 0.000 0.548 34 N N 1.332 120.085 118.700 0.088 0.000 2.036 34 N HA -0.113 4.627 4.740 -0.000 0.000 0.199 34 N C 1.258 176.777 175.510 0.016 0.000 1.036 34 N CA 2.421 55.495 53.050 0.040 0.000 0.870 34 N CB -0.529 37.971 38.487 0.022 0.000 1.055 34 N HN 0.940 nan 8.380 nan 0.000 0.436 35 Q N -0.872 118.917 119.800 -0.017 0.000 2.458 35 Q HA 0.452 4.792 4.340 -0.000 0.000 0.282 35 Q C -0.477 175.519 176.000 -0.007 0.000 1.106 35 Q CA -0.882 54.865 55.803 -0.092 0.000 0.814 35 Q CB 1.758 30.304 28.738 -0.321 0.000 1.425 35 Q HN 0.309 nan 8.270 nan 0.000 0.437 36 T N -2.181 112.393 114.554 0.033 0.000 2.855 36 T HA 0.161 4.511 4.350 -0.000 0.000 0.314 36 T C 1.264 176.063 174.700 0.165 0.000 1.077 36 T CA -0.232 61.941 62.100 0.120 0.000 1.095 36 T CB 0.314 69.286 68.868 0.174 0.000 0.987 36 T HN 0.573 nan 8.240 nan 0.000 0.546 37 I N 1.184 121.882 120.570 0.213 0.000 2.194 37 I HA -0.164 4.006 4.170 -0.000 0.000 0.246 37 I C 2.403 178.597 176.117 0.129 0.000 1.093 37 I CA 1.287 62.714 61.300 0.211 0.000 1.355 37 I CB -0.513 37.546 38.000 0.097 0.000 1.046 37 I HN 0.606 nan 8.210 nan 0.000 0.413 38 L N 0.919 122.176 121.223 0.057 0.000 2.046 38 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 38 L C 2.302 179.182 176.870 0.016 0.000 1.077 38 L CA 1.932 56.782 54.840 0.017 0.000 0.747 38 L CB -0.587 41.478 42.059 0.010 0.000 0.896 38 L HN 0.202 nan 8.230 nan 0.000 0.432 39 E N -1.430 118.765 120.200 -0.009 0.000 2.072 39 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 39 E C 2.121 178.652 176.600 -0.115 0.000 0.985 39 E CA 1.199 57.504 56.400 -0.157 0.000 0.801 39 E CB -0.278 29.356 29.700 -0.109 0.000 0.750 39 E HN 0.598 nan 8.360 nan 0.000 0.452 40 H N 0.369 119.487 119.070 0.080 0.000 2.290 40 H HA -0.078 4.478 4.556 -0.000 0.000 0.298 40 H C 2.427 177.799 175.328 0.074 0.000 1.087 40 H CA 1.676 57.787 56.048 0.104 0.000 1.291 40 H CB -0.226 29.579 29.762 0.072 0.000 1.369 40 H HN 0.084 nan 8.280 nan 0.000 0.492 41 S N 0.185 116.000 115.700 0.192 0.000 2.348 41 S HA -0.116 4.354 4.470 -0.000 0.000 0.221 41 S C 2.631 177.312 174.600 0.134 0.000 1.033 41 S CA 1.243 59.557 58.200 0.191 0.000 1.010 41 S CB -0.568 62.731 63.200 0.165 0.000 0.891 41 S HN 0.104 nan 8.310 nan 0.000 0.442 42 V N 1.738 121.671 119.914 0.032 0.000 2.282 42 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 42 V C 2.060 178.122 176.094 -0.054 0.000 1.057 42 V CA 2.073 64.341 62.300 -0.052 0.000 1.032 42 V CB -0.893 30.834 31.823 -0.161 0.000 0.645 42 V HN 0.575 nan 8.190 nan 0.000 0.447 43 H N -0.507 118.576 119.070 0.021 0.000 2.456 43 H HA -0.048 4.508 4.556 -0.000 0.000 0.296 43 H C 2.208 177.542 175.328 0.010 0.000 1.079 43 H CA 1.061 57.114 56.048 0.009 0.000 1.322 43 H CB -0.089 29.680 29.762 0.010 0.000 1.388 43 H HN 0.480 nan 8.280 nan 0.000 0.538 44 A N 0.568 123.462 122.820 0.124 0.000 2.015 44 A HA -0.076 4.243 4.320 -0.000 0.000 0.219 44 A C 2.157 179.736 177.584 -0.008 0.000 1.163 44 A CA 0.913 52.974 52.037 0.040 0.000 0.646 44 A CB -0.371 18.627 19.000 -0.004 0.000 0.806 44 A HN 0.298 nan 8.150 nan 0.000 0.448 45 L N -1.039 120.173 121.223 -0.020 0.000 2.127 45 L HA -0.004 4.336 4.340 -0.000 0.000 0.203 45 L C 2.261 179.137 176.870 0.010 0.000 1.080 45 L CA 0.569 55.380 54.840 -0.048 0.000 0.768 45 L CB -0.548 41.472 42.059 -0.065 0.000 0.924 45 L HN 0.268 nan 8.230 nan 0.000 0.444 46 L N 0.156 121.400 121.223 0.035 0.000 2.353 46 L HA -0.156 4.184 4.340 -0.000 0.000 0.220 46 L C 2.854 179.767 176.870 0.073 0.000 1.133 46 L CA 0.671 55.547 54.840 0.059 0.000 0.798 46 L CB -0.692 41.414 42.059 0.079 0.000 0.922 46 L HN 0.254 nan 8.230 nan 0.000 0.445 47 A N -1.032 121.828 122.820 0.065 0.000 1.883 47 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 47 A C 1.368 178.969 177.584 0.029 0.000 1.186 47 A CA 1.051 53.112 52.037 0.040 0.000 0.624 47 A CB -0.684 18.333 19.000 0.028 0.000 0.822 47 A HN 0.357 nan 8.150 nan 0.000 0.444 48 H N 0.305 119.353 119.070 -0.037 0.000 2.803 48 H HA 0.160 4.716 4.556 -0.000 0.000 0.330 48 H C -1.886 173.420 175.328 -0.038 0.000 1.057 48 H CA -1.475 54.541 56.048 -0.053 0.000 1.458 48 H CB 1.199 30.905 29.762 -0.094 0.000 1.470 48 H HN 0.055 nan 8.280 nan 0.000 0.560 49 P HA -0.016 nan 4.420 nan 0.000 0.223 49 P C 1.175 178.546 177.300 0.118 0.000 1.151 49 P CA 0.979 64.090 63.100 0.018 0.000 0.787 49 P CB 0.250 31.903 31.700 -0.078 0.000 0.788 50 R N -0.711 119.956 120.500 0.278 0.000 2.189 50 R HA 0.044 4.384 4.340 -0.000 0.000 0.218 50 R C 0.157 176.506 176.300 0.083 0.000 1.074 50 R CA 0.464 56.649 56.100 0.142 0.000 0.991 50 R CB -0.365 29.979 30.300 0.074 0.000 0.883 50 R HN 0.086 nan 8.270 nan 0.000 0.457 51 V N 2.553 122.519 119.914 0.086 0.000 2.356 51 V HA 0.065 4.185 4.120 -0.000 0.000 0.258 51 V C 0.915 177.047 176.094 0.063 0.000 1.065 51 V CA 0.120 62.450 62.300 0.049 0.000 0.935 51 V CB 1.180 33.016 31.823 0.021 0.000 1.061 51 V HN 0.126 nan 8.190 nan 0.000 0.484 52 K N 4.123 124.562 120.400 0.065 0.000 2.168 52 K HA 0.163 4.483 4.320 -0.000 0.000 0.201 52 K C 0.849 177.491 176.600 0.071 0.000 1.049 52 K CA 0.616 56.944 56.287 0.069 0.000 0.974 52 K CB 0.462 33.002 32.500 0.066 0.000 0.792 52 K HN 0.731 nan 8.250 nan 0.000 0.463 53 R N -0.254 120.282 120.500 0.061 0.000 2.837 53 R HA 0.518 4.858 4.340 -0.000 0.000 0.271 53 R C -1.125 175.196 176.300 0.035 0.000 0.993 53 R CA -0.704 55.427 56.100 0.053 0.000 0.931 53 R CB 1.621 31.956 30.300 0.059 0.000 1.206 53 R HN -0.287 nan 8.270 nan 0.000 0.474 54 V N 2.347 122.269 119.914 0.014 0.000 2.378 54 V HA 0.286 4.406 4.120 -0.000 0.000 0.288 54 V C -0.325 175.775 176.094 0.010 0.000 1.016 54 V CA -0.827 61.476 62.300 0.005 0.000 0.840 54 V CB 1.713 33.519 31.823 -0.029 0.000 0.994 54 V HN 0.557 nan 8.190 nan 0.000 0.431 55 V N 6.801 126.724 119.914 0.015 0.000 2.406 55 V HA 0.457 4.577 4.120 -0.000 0.000 0.272 55 V C -0.005 176.073 176.094 -0.027 0.000 1.043 55 V CA -0.235 62.067 62.300 0.003 0.000 0.915 55 V CB 1.283 33.114 31.823 0.013 0.000 0.988 55 V HN 0.658 nan 8.190 nan 0.000 0.466 56 I N 4.305 124.834 120.570 -0.068 0.000 2.355 56 I HA 0.584 4.754 4.170 -0.000 0.000 0.288 56 I C 0.516 176.522 176.117 -0.185 0.000 0.999 56 I CA -0.511 60.703 61.300 -0.143 0.000 1.163 56 I CB 1.673 39.537 38.000 -0.227 0.000 1.316 56 I HN 0.656 nan 8.210 nan 0.000 0.454 57 A N 7.457 130.191 122.820 -0.143 0.000 2.362 57 A HA 0.673 4.993 4.320 -0.000 0.000 0.276 57 A C -0.650 176.834 177.584 -0.168 0.000 1.153 57 A CA -0.070 51.891 52.037 -0.127 0.000 0.813 57 A CB 0.180 19.134 19.000 -0.078 0.000 1.081 57 A HN 0.612 nan 8.150 nan 0.000 0.507 58 I N 1.858 122.328 120.570 -0.167 0.000 2.498 58 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 58 I C 0.399 176.483 176.117 -0.055 0.000 1.032 58 I CA 0.350 61.565 61.300 -0.141 0.000 1.073 58 I CB 2.289 40.137 38.000 -0.253 0.000 1.251 58 I HN 0.672 nan 8.210 nan 0.000 0.426 59 S N 6.988 122.679 115.700 -0.015 0.000 2.572 59 S HA 0.215 4.685 4.470 -0.000 0.000 0.279 59 S C -1.921 172.688 174.600 0.016 0.000 1.341 59 S CA -0.860 57.341 58.200 0.002 0.000 1.043 59 S CB 0.223 63.431 63.200 0.013 0.000 0.887 59 S HN 0.489 nan 8.310 nan 0.000 0.516 60 P HA 0.074 nan 4.420 nan 0.000 0.230 60 P C 1.474 178.790 177.300 0.026 0.000 1.158 60 P CA 0.763 63.874 63.100 0.019 0.000 0.769 60 P CB -0.303 31.404 31.700 0.013 0.000 0.807 61 G N 0.012 108.829 108.800 0.028 0.000 2.404 61 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.214 61 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.214 61 G C 0.524 175.448 174.900 0.041 0.000 1.189 61 G CA 0.070 45.189 45.100 0.031 0.000 0.789 61 G HN 0.213 nan 8.290 nan 0.000 0.533 62 D N 0.905 121.342 120.400 0.061 0.000 3.061 62 D HA -0.063 4.577 4.640 -0.000 0.000 0.226 62 D C 1.639 177.973 176.300 0.057 0.000 1.168 62 D CA 0.761 54.814 54.000 0.087 0.000 0.822 62 D CB 0.465 41.353 40.800 0.146 0.000 1.152 62 D HN 0.262 nan 8.370 nan 0.000 0.555 63 S N 3.614 119.318 115.700 0.007 0.000 2.511 63 S HA 0.092 4.562 4.470 -0.000 0.000 0.214 63 S C 1.589 176.130 174.600 -0.097 0.000 0.997 63 S CA -0.342 57.845 58.200 -0.022 0.000 0.908 63 S CB 0.297 63.483 63.200 -0.023 0.000 0.803 63 S HN 0.472 nan 8.310 nan 0.000 0.504 64 R N -0.227 120.136 120.500 -0.228 0.000 2.189 64 R HA 0.156 4.496 4.340 -0.000 0.000 0.218 64 R C 1.760 177.787 176.300 -0.456 0.000 1.074 64 R CA 1.161 56.981 56.100 -0.466 0.000 0.991 64 R CB -0.395 29.365 30.300 -0.900 0.000 0.883 64 R HN 0.510 nan 8.270 nan 0.000 0.457 65 F N 1.462 121.193 119.950 -0.364 0.000 2.163 65 F HA -0.012 4.515 4.527 -0.000 0.000 0.297 65 F C 2.206 177.969 175.800 -0.062 0.000 1.094 65 F CA 1.067 58.993 58.000 -0.123 0.000 1.290 65 F CB -0.239 38.805 39.000 0.074 0.000 1.017 65 F HN -0.063 nan 8.300 nan 0.000 0.483 66 A N 0.414 123.158 122.820 -0.125 0.000 2.019 66 A HA -0.217 4.102 4.320 -0.000 0.000 0.219 66 A C 1.961 179.418 177.584 -0.211 0.000 1.164 66 A CA 1.574 53.525 52.037 -0.144 0.000 0.644 66 A CB -0.918 18.075 19.000 -0.012 0.000 0.805 66 A HN 0.700 nan 8.150 nan 0.000 0.449 67 Q N -0.416 119.259 119.800 -0.208 0.000 2.403 67 Q HA 0.349 4.689 4.340 -0.000 0.000 0.203 67 Q C -0.043 175.847 176.000 -0.183 0.000 0.932 67 Q CA -0.128 55.577 55.803 -0.165 0.000 0.945 67 Q CB -0.308 28.355 28.738 -0.125 0.000 1.045 67 Q HN 0.565 nan 8.270 nan 0.000 0.511 68 L N 1.106 122.162 121.223 -0.278 0.000 2.360 68 L HA 0.290 4.630 4.340 -0.000 0.000 0.271 68 L C -1.588 175.165 176.870 -0.196 0.000 1.057 68 L CA -2.463 52.242 54.840 -0.224 0.000 0.803 68 L CB 0.577 42.485 42.059 -0.251 0.000 1.207 68 L HN -0.175 nan 8.230 nan 0.000 0.445 69 P HA -0.173 nan 4.420 nan 0.000 0.216 69 P C 1.724 179.014 177.300 -0.017 0.000 1.150 69 P CA 1.286 64.365 63.100 -0.035 0.000 0.843 69 P CB 0.192 31.909 31.700 0.029 0.000 0.787 70 L N -1.199 119.996 121.223 -0.046 0.000 2.263 70 L HA -0.191 4.149 4.340 -0.000 0.000 0.216 70 L C 2.287 179.119 176.870 -0.064 0.000 1.111 70 L CA 1.281 56.112 54.840 -0.015 0.000 0.773 70 L CB -0.985 41.057 42.059 -0.028 0.000 0.906 70 L HN -0.008 nan 8.230 nan 0.000 0.439 71 A N 0.017 122.646 122.820 -0.318 0.000 2.125 71 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 71 A C 1.497 179.080 177.584 -0.002 0.000 1.156 71 A CA 1.720 53.604 52.037 -0.254 0.000 0.671 71 A CB -0.463 18.299 19.000 -0.397 0.000 0.794 71 A HN 0.601 nan 8.150 nan 0.000 0.459 72 N N -2.362 116.348 118.700 0.016 0.000 2.194 72 N HA 0.144 4.884 4.740 -0.000 0.000 0.231 72 N C -0.070 175.495 175.510 0.091 0.000 1.247 72 N CA -0.261 52.818 53.050 0.048 0.000 0.884 72 N CB 0.230 38.723 38.487 0.009 0.000 1.146 72 N HN 0.639 nan 8.380 nan 0.000 0.516 73 H N 1.528 120.614 119.070 0.027 0.000 2.928 73 H HA 0.070 4.626 4.556 -0.000 0.000 0.338 73 H C -1.539 173.818 175.328 0.049 0.000 1.047 73 H CA -1.195 54.879 56.048 0.043 0.000 1.435 73 H CB 1.160 30.958 29.762 0.061 0.000 1.428 73 H HN -0.006 nan 8.280 nan 0.000 0.590 74 P HA -0.067 nan 4.420 nan 0.000 0.225 74 P C 0.171 177.610 177.300 0.230 0.000 1.156 74 P CA 1.091 64.267 63.100 0.126 0.000 0.787 74 P CB 0.333 32.036 31.700 0.007 0.000 0.802 75 Q N -1.066 119.024 119.800 0.484 0.000 2.280 75 Q HA 0.207 4.547 4.340 -0.000 0.000 0.201 75 Q C -0.105 175.970 176.000 0.125 0.000 0.890 75 Q CA -0.079 55.883 55.803 0.264 0.000 0.947 75 Q CB 0.115 29.007 28.738 0.256 0.000 1.081 75 Q HN 0.242 nan 8.270 nan 0.000 0.502 76 I N 0.663 121.319 120.570 0.143 0.000 2.377 76 I HA 0.185 4.355 4.170 -0.000 0.000 0.293 76 I C -0.315 175.864 176.117 0.104 0.000 0.987 76 I CA 0.004 61.350 61.300 0.077 0.000 1.185 76 I CB 2.152 40.196 38.000 0.073 0.000 1.341 76 I HN -0.162 nan 8.210 nan 0.000 0.455 77 T N 5.631 120.227 114.554 0.071 0.000 2.807 77 T HA 0.461 4.811 4.350 -0.000 0.000 0.279 77 T C -0.730 173.992 174.700 0.036 0.000 0.993 77 T CA -0.484 61.654 62.100 0.063 0.000 0.970 77 T CB 1.795 70.690 68.868 0.045 0.000 0.950 77 T HN 0.309 nan 8.240 nan 0.000 0.441 78 V N 5.037 124.977 119.914 0.043 0.000 2.439 78 V HA 0.762 4.882 4.120 -0.000 0.000 0.282 78 V C -0.145 175.934 176.094 -0.024 0.000 1.039 78 V CA -0.388 61.893 62.300 -0.031 0.000 0.913 78 V CB 0.960 32.769 31.823 -0.023 0.000 0.983 78 V HN 0.787 nan 8.190 nan 0.000 0.460 79 V N 3.170 123.051 119.914 -0.054 0.000 3.019 79 V HA 0.659 4.779 4.120 -0.000 0.000 0.317 79 V C -0.262 175.804 176.094 -0.048 0.000 1.094 79 V CA -0.900 61.380 62.300 -0.034 0.000 1.000 79 V CB 1.809 33.618 31.823 -0.023 0.000 1.060 79 V HN 0.930 nan 8.190 nan 0.000 0.443 80 D N 2.019 122.403 120.400 -0.027 0.000 2.371 80 D HA 0.424 5.064 4.640 -0.000 0.000 0.256 80 D C 0.647 176.929 176.300 -0.031 0.000 1.193 80 D CA 0.738 54.723 54.000 -0.025 0.000 0.881 80 D CB 0.948 41.742 40.800 -0.011 0.000 1.143 80 D HN 1.086 nan 8.370 nan 0.000 0.473 81 G N 2.486 111.262 108.800 -0.039 0.000 2.594 81 G HA2 0.477 4.437 3.960 -0.000 0.000 0.243 81 G HA3 0.477 4.437 3.960 -0.000 0.000 0.243 81 G C 0.490 175.375 174.900 -0.025 0.000 1.229 81 G CA -0.284 44.794 45.100 -0.037 0.000 0.843 81 G HN 0.625 nan 8.290 nan 0.000 0.578 82 G N -0.481 108.304 108.800 -0.025 0.000 2.736 82 G HA2 0.367 4.327 3.960 -0.000 0.000 0.229 82 G HA3 0.367 4.327 3.960 -0.000 0.000 0.229 82 G C 0.449 175.336 174.900 -0.021 0.000 1.380 82 G CA 0.100 45.188 45.100 -0.021 0.000 1.040 82 G HN 0.436 nan 8.290 nan 0.000 0.568 83 D N -0.328 120.060 120.400 -0.021 0.000 2.097 83 D HA 0.071 4.711 4.640 -0.000 0.000 0.197 83 D C 0.877 177.163 176.300 -0.024 0.000 0.984 83 D CA 1.103 55.090 54.000 -0.021 0.000 0.826 83 D CB 0.275 41.062 40.800 -0.022 0.000 0.973 83 D HN 0.428 nan 8.370 nan 0.000 0.460 84 E N -1.282 118.900 120.200 -0.029 0.000 2.359 84 E HA 0.319 4.669 4.350 -0.000 0.000 0.266 84 E C 0.480 177.060 176.600 -0.033 0.000 0.920 84 E CA -0.807 55.574 56.400 -0.032 0.000 0.788 84 E CB 2.161 31.838 29.700 -0.038 0.000 1.279 84 E HN -0.195 nan 8.360 nan 0.000 0.438 85 R N 1.128 121.609 120.500 -0.032 0.000 2.159 85 R HA -0.313 4.027 4.340 -0.000 0.000 0.249 85 R C 1.803 178.084 176.300 -0.032 0.000 1.136 85 R CA 2.458 58.539 56.100 -0.031 0.000 0.951 85 R CB -0.456 29.828 30.300 -0.026 0.000 0.876 85 R HN 0.628 nan 8.270 nan 0.000 0.440 86 A N 0.527 123.323 122.820 -0.040 0.000 1.972 86 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 86 A C 1.581 179.135 177.584 -0.049 0.000 1.169 86 A CA 2.065 54.072 52.037 -0.049 0.000 0.635 86 A CB -0.510 18.449 19.000 -0.069 0.000 0.810 86 A HN 0.611 nan 8.150 nan 0.000 0.446 87 D N -0.465 119.909 120.400 -0.044 0.000 2.117 87 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 87 D C 2.195 178.478 176.300 -0.029 0.000 0.982 87 D CA 1.424 55.401 54.000 -0.038 0.000 0.828 87 D CB -0.100 40.681 40.800 -0.033 0.000 0.967 87 D HN 0.374 nan 8.370 nan 0.000 0.464 88 S N -0.004 115.679 115.700 -0.029 0.000 2.359 88 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 88 S C 2.268 176.857 174.600 -0.019 0.000 1.035 88 S CA 0.753 58.937 58.200 -0.027 0.000 1.018 88 S CB -0.362 62.818 63.200 -0.034 0.000 0.876 88 S HN 0.094 nan 8.310 nan 0.000 0.448 89 V N 2.110 122.014 119.914 -0.015 0.000 2.295 89 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 89 V C 2.234 178.329 176.094 0.002 0.000 1.049 89 V CA 1.476 63.776 62.300 -0.001 0.000 1.024 89 V CB -0.735 31.093 31.823 0.007 0.000 0.648 89 V HN 0.405 nan 8.190 nan 0.000 0.447 90 L N -0.190 121.025 121.223 -0.014 0.000 2.079 90 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 90 L C 2.616 179.497 176.870 0.018 0.000 1.081 90 L CA 2.063 56.901 54.840 -0.003 0.000 0.752 90 L CB -0.681 41.359 42.059 -0.031 0.000 0.896 90 L HN 0.409 nan 8.230 nan 0.000 0.433 91 T N -0.923 113.633 114.554 0.004 0.000 2.821 91 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 91 T C 1.693 176.399 174.700 0.010 0.000 1.046 91 T CA 1.157 63.261 62.100 0.006 0.000 1.139 91 T CB -0.350 68.515 68.868 -0.005 0.000 0.871 91 T HN 0.570 nan 8.240 nan 0.000 0.454 92 G N 1.371 110.176 108.800 0.009 0.000 2.402 92 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.216 92 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.216 92 G C 1.482 176.398 174.900 0.028 0.000 1.162 92 G CA 0.353 45.461 45.100 0.013 0.000 0.777 92 G HN 0.407 nan 8.290 nan 0.000 0.539 93 L N 0.258 121.503 121.223 0.036 0.000 1.955 93 L HA -0.132 4.208 4.340 -0.000 0.000 0.213 93 L C 2.944 179.835 176.870 0.035 0.000 1.072 93 L CA 1.736 56.603 54.840 0.045 0.000 0.755 93 L CB -0.542 41.555 42.059 0.063 0.000 0.888 93 L HN 0.190 nan 8.230 nan 0.000 0.432 94 K N 0.067 120.491 120.400 0.040 0.000 2.242 94 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 94 K C 1.674 178.282 176.600 0.015 0.000 1.045 94 K CA 1.540 57.841 56.287 0.023 0.000 0.930 94 K CB -0.289 32.228 32.500 0.029 0.000 0.726 94 K HN 0.377 nan 8.250 nan 0.000 0.462 95 A N 0.364 123.196 122.820 0.019 0.000 2.387 95 A HA 0.317 4.637 4.320 -0.000 0.000 0.234 95 A C 1.740 179.339 177.584 0.025 0.000 1.253 95 A CA 0.393 52.441 52.037 0.019 0.000 0.894 95 A CB 0.106 19.116 19.000 0.017 0.000 0.963 95 A HN 0.228 nan 8.150 nan 0.000 0.508 96 A N -0.956 121.881 122.820 0.028 0.000 2.255 96 A HA 0.398 4.718 4.320 -0.000 0.000 0.206 96 A C 1.918 179.523 177.584 0.035 0.000 1.193 96 A CA 1.334 53.394 52.037 0.038 0.000 0.794 96 A CB -1.104 17.925 19.000 0.047 0.000 0.794 96 A HN 1.763 nan 8.150 nan 0.000 0.481 97 G N 0.097 108.912 108.800 0.024 0.000 2.815 97 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.326 97 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.326 97 G C 0.571 175.480 174.900 0.016 0.000 1.191 97 G CA 0.735 45.847 45.100 0.021 0.000 0.965 97 G HN 0.453 nan 8.290 nan 0.000 0.564 98 D N 1.596 122.012 120.400 0.026 0.000 2.500 98 D HA 0.463 5.103 4.640 -0.000 0.000 0.218 98 D C 1.403 177.728 176.300 0.041 0.000 1.140 98 D CA 0.636 54.651 54.000 0.025 0.000 0.830 98 D CB 0.322 41.136 40.800 0.024 0.000 1.055 98 D HN 0.853 nan 8.370 nan 0.000 0.512 99 A N 0.959 123.813 122.820 0.057 0.000 2.586 99 A HA -0.071 4.248 4.320 -0.000 0.000 0.231 99 A C 1.097 178.732 177.584 0.085 0.000 1.055 99 A CA 0.729 52.819 52.037 0.088 0.000 0.756 99 A CB 0.448 19.510 19.000 0.102 0.000 0.988 99 A HN 0.093 nan 8.150 nan 0.000 0.509 100 Q N -0.406 119.478 119.800 0.140 0.000 2.353 100 Q HA 0.117 4.457 4.340 -0.000 0.000 0.240 100 Q C -0.773 175.280 176.000 0.089 0.000 0.868 100 Q CA 0.191 56.063 55.803 0.115 0.000 0.944 100 Q CB 0.527 29.374 28.738 0.183 0.000 1.104 100 Q HN 0.822 nan 8.270 nan 0.000 0.531 101 W N -0.118 121.184 121.300 0.003 0.000 2.719 101 W HA 0.610 5.270 4.660 -0.000 0.000 0.352 101 W C -0.847 175.719 176.519 0.078 0.000 1.085 101 W CA -0.598 56.718 57.345 -0.049 0.000 1.187 101 W CB 1.433 30.812 29.460 -0.136 0.000 1.417 101 W HN -0.389 nan 8.180 nan 0.000 0.557 102 V N 3.266 123.355 119.914 0.291 0.000 2.733 102 V HA 0.424 4.544 4.120 -0.000 0.000 0.306 102 V C -1.530 174.790 176.094 0.378 0.000 1.084 102 V CA -1.015 61.443 62.300 0.264 0.000 0.905 102 V CB 1.995 33.898 31.823 0.134 0.000 1.010 102 V HN 0.314 nan 8.190 nan 0.000 0.424 103 L N 6.982 128.396 121.223 0.318 0.000 2.294 103 L HA 0.685 5.025 4.340 -0.000 0.000 0.283 103 L C -0.649 176.317 176.870 0.160 0.000 1.015 103 L CA 0.014 55.008 54.840 0.256 0.000 0.831 103 L CB 1.598 43.717 42.059 0.101 0.000 1.217 103 L HN 0.439 nan 8.230 nan 0.000 0.420 104 V N 4.695 124.703 119.914 0.157 0.000 2.370 104 V HA 0.424 4.544 4.120 -0.000 0.000 0.279 104 V C -0.698 175.500 176.094 0.173 0.000 1.029 104 V CA -0.554 61.835 62.300 0.149 0.000 0.870 104 V CB 0.974 32.894 31.823 0.161 0.000 0.984 104 V HN 0.780 nan 8.190 nan 0.000 0.451 105 H N 2.391 121.475 119.070 0.023 0.000 2.679 105 H HA 0.443 4.999 4.556 -0.000 0.000 0.360 105 H C -0.784 174.543 175.328 -0.001 0.000 1.105 105 H CA -0.802 55.250 56.048 0.007 0.000 1.196 105 H CB 1.616 31.374 29.762 -0.007 0.000 1.636 105 H HN 0.640 nan 8.280 nan 0.000 0.531 106 D N 3.440 123.472 120.400 -0.614 0.000 2.390 106 D HA 0.126 4.766 4.640 -0.000 0.000 0.249 106 D C 0.967 176.992 176.300 -0.458 0.000 1.144 106 D CA 0.563 54.314 54.000 -0.414 0.000 0.880 106 D CB 1.573 42.188 40.800 -0.308 0.000 1.182 106 D HN 0.756 nan 8.370 nan 0.000 0.451 107 A N 2.968 125.645 122.820 -0.237 0.000 1.948 107 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 107 A C 1.692 179.189 177.584 -0.145 0.000 1.177 107 A CA 2.016 53.950 52.037 -0.172 0.000 0.636 107 A CB -0.163 18.733 19.000 -0.174 0.000 0.815 107 A HN 0.577 nan 8.150 nan 0.000 0.449 108 A N -1.043 121.689 122.820 -0.147 0.000 2.462 108 A HA 0.343 4.663 4.320 -0.000 0.000 0.261 108 A C 0.786 178.332 177.584 -0.063 0.000 1.323 108 A CA -0.440 51.545 52.037 -0.087 0.000 0.913 108 A CB -0.070 18.886 19.000 -0.073 0.000 1.028 108 A HN 0.389 nan 8.150 nan 0.000 0.511 109 R N 0.855 121.294 120.500 -0.102 0.000 2.575 109 R HA 0.222 4.562 4.340 -0.000 0.000 0.281 109 R C -2.259 174.106 176.300 0.109 0.000 1.272 109 R CA -1.430 54.662 56.100 -0.013 0.000 1.417 109 R CB 1.173 31.453 30.300 -0.034 0.000 1.121 109 R HN 0.206 nan 8.270 nan 0.000 0.583 110 P HA 0.057 nan 4.420 nan 0.000 0.255 110 P C 0.336 177.634 177.300 -0.003 0.000 1.248 110 P CA 0.298 63.448 63.100 0.083 0.000 0.807 110 P CB 0.338 32.062 31.700 0.041 0.000 1.150 111 C N -0.407 118.878 119.300 -0.025 0.000 2.974 111 C HA 0.302 4.762 4.460 -0.000 0.000 0.282 111 C C 0.948 175.777 174.990 -0.269 0.000 1.292 111 C CA -0.636 58.299 59.018 -0.138 0.000 1.710 111 C CB -1.683 26.023 27.740 -0.056 0.000 2.036 111 C HN 0.144 nan 8.230 nan 0.000 0.629 112 L N 3.139 124.281 121.223 -0.135 0.000 2.601 112 L HA 0.073 4.413 4.340 -0.000 0.000 0.277 112 L C 0.420 177.126 176.870 -0.272 0.000 1.219 112 L CA 1.241 56.001 54.840 -0.133 0.000 0.915 112 L CB -0.133 41.854 42.059 -0.121 0.000 1.160 112 L HN 0.405 nan 8.230 nan 0.000 0.494 113 H N 4.459 123.501 119.070 -0.048 0.000 2.488 113 H HA 0.175 4.731 4.556 -0.000 0.000 0.347 113 H C 0.324 175.628 175.328 -0.040 0.000 1.174 113 H CA -0.792 55.231 56.048 -0.042 0.000 1.307 113 H CB 1.201 30.935 29.762 -0.047 0.000 1.517 113 H HN 0.598 nan 8.280 nan 0.000 0.554 114 Q N 1.019 120.871 119.800 0.087 0.000 2.224 114 Q HA -0.110 4.229 4.340 -0.000 0.000 0.203 114 Q C 1.353 177.384 176.000 0.051 0.000 0.970 114 Q CA 1.158 56.992 55.803 0.052 0.000 0.865 114 Q CB -0.143 28.616 28.738 0.034 0.000 0.922 114 Q HN 0.714 nan 8.270 nan 0.000 0.445 115 D N -0.191 120.239 120.400 0.050 0.000 2.213 115 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 115 D C 0.829 177.133 176.300 0.006 0.000 0.961 115 D CA 0.712 54.724 54.000 0.020 0.000 0.853 115 D CB -0.199 40.601 40.800 -0.000 0.000 0.967 115 D HN 0.035 nan 8.370 nan 0.000 0.496 116 D N 0.447 120.856 120.400 0.014 0.000 2.123 116 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 116 D C 2.194 178.465 176.300 -0.048 0.000 0.976 116 D CA 0.311 54.308 54.000 -0.005 0.000 0.831 116 D CB -0.302 40.508 40.800 0.018 0.000 0.974 116 D HN 0.167 nan 8.370 nan 0.000 0.469 117 L N 1.319 122.509 121.223 -0.055 0.000 2.012 117 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 117 L C 2.145 178.904 176.870 -0.184 0.000 1.073 117 L CA 1.908 56.667 54.840 -0.135 0.000 0.748 117 L CB -0.916 41.074 42.059 -0.116 0.000 0.891 117 L HN -0.016 nan 8.230 nan 0.000 0.431 118 A N -0.429 122.359 122.820 -0.053 0.000 1.883 118 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 118 A C 2.524 180.059 177.584 -0.081 0.000 1.186 118 A CA 1.932 53.957 52.037 -0.020 0.000 0.624 118 A CB -0.701 18.357 19.000 0.097 0.000 0.822 118 A HN 0.513 nan 8.150 nan 0.000 0.444 119 R N -0.962 119.504 120.500 -0.057 0.000 2.105 119 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 119 R C 1.989 178.241 176.300 -0.080 0.000 1.135 119 R CA 1.679 57.748 56.100 -0.052 0.000 0.967 119 R CB -0.419 29.866 30.300 -0.025 0.000 0.861 119 R HN 0.463 nan 8.270 nan 0.000 0.442 120 L N 0.385 121.534 121.223 -0.124 0.000 2.027 120 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 120 L C 1.875 178.613 176.870 -0.220 0.000 1.074 120 L CA 1.573 56.331 54.840 -0.136 0.000 0.745 120 L CB -0.280 41.682 42.059 -0.161 0.000 0.898 120 L HN 0.238 nan 8.230 nan 0.000 0.433 121 L N -0.517 120.433 121.223 -0.456 0.000 2.191 121 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 121 L C 2.603 179.318 176.870 -0.257 0.000 1.103 121 L CA 0.910 55.354 54.840 -0.660 0.000 0.769 121 L CB -0.817 40.766 42.059 -0.793 0.000 0.908 121 L HN 0.397 nan 8.230 nan 0.000 0.438 122 A N 0.140 122.865 122.820 -0.159 0.000 2.032 122 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 122 A C 2.214 179.747 177.584 -0.084 0.000 1.165 122 A CA 1.356 53.337 52.037 -0.094 0.000 0.645 122 A CB -0.656 18.311 19.000 -0.056 0.000 0.807 122 A HN 0.417 nan 8.150 nan 0.000 0.453 123 L N 0.603 121.803 121.223 -0.039 0.000 2.187 123 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 123 L C 2.609 179.302 176.870 -0.294 0.000 1.100 123 L CA 1.378 56.187 54.840 -0.052 0.000 0.765 123 L CB -0.499 41.611 42.059 0.084 0.000 0.904 123 L HN 0.611 nan 8.230 nan 0.000 0.437 124 S N -1.418 113.914 115.700 -0.614 0.000 2.584 124 S HA -0.125 4.345 4.470 -0.000 0.000 0.240 124 S C 1.225 175.570 174.600 -0.425 0.000 0.975 124 S CA 0.951 58.427 58.200 -1.207 0.000 0.949 124 S CB -0.059 62.211 63.200 -1.551 0.000 0.761 124 S HN 0.447 nan 8.310 nan 0.000 0.536 125 E N -1.044 119.031 120.200 -0.208 0.000 2.639 125 E HA 0.235 4.584 4.350 -0.000 0.000 0.225 125 E C 1.118 177.702 176.600 -0.027 0.000 0.921 125 E CA 0.125 56.474 56.400 -0.084 0.000 1.184 125 E CB 0.798 30.450 29.700 -0.080 0.000 1.160 125 E HN 0.349 nan 8.360 nan 0.000 0.547 126 T N -1.106 113.437 114.554 -0.018 0.000 2.975 126 T HA 0.259 4.609 4.350 -0.000 0.000 0.261 126 T C -0.178 174.554 174.700 0.054 0.000 0.984 126 T CA 0.435 62.544 62.100 0.016 0.000 0.911 126 T CB 0.545 69.416 68.868 0.006 0.000 1.127 126 T HN 0.083 nan 8.240 nan 0.000 0.514 127 S N 0.308 116.063 115.700 0.091 0.000 2.596 127 S HA 0.535 5.005 4.470 -0.000 0.000 0.270 127 S C -0.116 174.634 174.600 0.250 0.000 1.155 127 S CA -0.771 57.521 58.200 0.152 0.000 0.827 127 S CB 1.368 64.661 63.200 0.156 0.000 1.130 127 S HN 0.109 nan 8.310 nan 0.000 0.467 128 R N 0.721 121.343 120.500 0.202 0.000 2.394 128 R HA 0.275 4.615 4.340 -0.000 0.000 0.220 128 R C 0.914 177.243 176.300 0.049 0.000 0.887 128 R CA 0.622 56.812 56.100 0.149 0.000 1.034 128 R CB -1.353 29.008 30.300 0.102 0.000 1.179 128 R HN 0.569 nan 8.270 nan 0.000 0.561 129 T N 0.116 114.736 114.554 0.109 0.000 2.983 129 T HA 0.320 4.670 4.350 -0.000 0.000 0.250 129 T C 0.882 175.672 174.700 0.149 0.000 1.037 129 T CA 1.207 63.350 62.100 0.071 0.000 1.142 129 T CB -0.081 68.883 68.868 0.159 0.000 0.876 129 T HN 0.644 nan 8.240 nan 0.000 0.455 130 G N 0.069 109.032 108.800 0.272 0.000 2.587 130 G HA2 0.352 4.311 3.960 -0.000 0.000 0.212 130 G HA3 0.352 4.311 3.960 -0.000 0.000 0.212 130 G C -0.097 174.922 174.900 0.198 0.000 1.327 130 G CA -0.552 44.728 45.100 0.300 0.000 0.898 130 G HN 1.064 nan 8.290 nan 0.000 0.551 131 G N -1.669 107.116 108.800 -0.026 0.000 2.341 131 G HA2 0.785 4.745 3.960 -0.000 0.000 0.299 131 G HA3 0.785 4.745 3.960 -0.000 0.000 0.299 131 G C -0.973 173.835 174.900 -0.154 0.000 1.274 131 G CA 0.287 45.385 45.100 -0.005 0.000 0.853 131 G HN 2.307 nan 8.290 nan 0.000 0.493 132 I N -2.259 118.278 120.570 -0.055 0.000 2.894 132 I HA 0.712 4.882 4.170 -0.000 0.000 0.302 132 I C -0.659 175.453 176.117 -0.009 0.000 1.188 132 I CA -1.294 59.985 61.300 -0.035 0.000 1.014 132 I CB 2.126 40.148 38.000 0.036 0.000 1.242 132 I HN 0.522 nan 8.210 nan 0.000 0.430 133 L N 4.032 125.266 121.223 0.018 0.000 2.439 133 L HA 0.713 5.053 4.340 -0.000 0.000 0.269 133 L C 0.386 177.317 176.870 0.102 0.000 1.179 133 L CA 0.024 54.894 54.840 0.050 0.000 0.828 133 L CB 1.172 43.263 42.059 0.053 0.000 1.106 133 L HN 0.954 nan 8.230 nan 0.000 0.467 134 A N 2.477 125.397 122.820 0.167 0.000 2.610 134 A HA 0.883 5.203 4.320 -0.000 0.000 0.291 134 A C -1.550 176.322 177.584 0.480 0.000 1.086 134 A CA -0.281 51.948 52.037 0.320 0.000 0.677 134 A CB 1.742 20.929 19.000 0.312 0.000 1.278 134 A HN 0.738 nan 8.150 nan 0.000 0.414 135 A N 1.194 124.309 122.820 0.491 0.000 2.398 135 A HA 0.881 5.201 4.320 -0.000 0.000 0.301 135 A C -3.135 174.514 177.584 0.108 0.000 1.041 135 A CA -1.732 50.471 52.037 0.277 0.000 0.711 135 A CB 1.197 20.262 19.000 0.108 0.000 1.240 135 A HN 0.481 nan 8.150 nan 0.000 0.420 136 P HA 0.233 nan 4.420 nan 0.000 0.269 136 P C -0.233 176.947 177.300 -0.200 0.000 1.215 136 P CA -0.065 62.618 63.100 -0.695 0.000 0.780 136 P CB 0.562 31.798 31.700 -0.773 0.000 0.898 137 V N 4.651 124.437 119.914 -0.213 0.000 2.530 137 V HA 0.131 4.251 4.120 -0.000 0.000 0.282 137 V C 1.609 177.668 176.094 -0.059 0.000 1.048 137 V CA 0.187 62.452 62.300 -0.059 0.000 0.997 137 V CB 0.748 32.486 31.823 -0.142 0.000 0.987 137 V HN 0.539 nan 8.190 nan 0.000 0.477 138 R N 1.298 121.804 120.500 0.010 0.000 2.164 138 R HA 0.218 4.558 4.340 -0.000 0.000 0.198 138 R C 0.205 176.505 176.300 -0.001 0.000 1.028 138 R CA -0.005 56.089 56.100 -0.010 0.000 1.083 138 R CB -0.104 30.196 30.300 0.001 0.000 1.026 138 R HN 0.634 nan 8.270 nan 0.000 0.514 139 D N 1.078 121.490 120.400 0.021 0.000 2.361 139 D HA 0.060 4.700 4.640 -0.000 0.000 0.239 139 D C -0.211 176.089 176.300 0.000 0.000 1.200 139 D CA 0.616 54.624 54.000 0.014 0.000 0.915 139 D CB 0.653 41.470 40.800 0.028 0.000 1.170 139 D HN -0.178 nan 8.370 nan 0.000 0.444 140 T N 2.120 116.674 114.554 -0.001 0.000 2.832 140 T HA 0.262 4.612 4.350 -0.000 0.000 0.296 140 T C 0.139 174.835 174.700 -0.006 0.000 0.968 140 T CA -0.499 61.599 62.100 -0.004 0.000 1.107 140 T CB 0.315 69.183 68.868 -0.001 0.000 0.916 140 T HN 0.073 nan 8.240 nan 0.000 0.517 141 M N 3.876 123.470 119.600 -0.010 0.000 2.300 141 M HA 0.465 4.945 4.480 -0.000 0.000 0.348 141 M C -0.039 176.244 176.300 -0.028 0.000 1.151 141 M CA -0.812 54.477 55.300 -0.018 0.000 1.046 141 M CB 1.433 34.019 32.600 -0.022 0.000 1.647 141 M HN 0.300 nan 8.290 nan 0.000 0.451 142 K N 1.969 122.342 120.400 -0.045 0.000 2.259 142 K HA 0.595 4.915 4.320 -0.000 0.000 0.249 142 K C -0.750 175.773 176.600 -0.127 0.000 0.942 142 K CA -0.816 55.422 56.287 -0.083 0.000 0.816 142 K CB 2.662 35.124 32.500 -0.063 0.000 1.155 142 K HN 0.561 nan 8.250 nan 0.000 0.428 143 R N 0.769 121.120 120.500 -0.247 0.000 2.294 143 R HA 0.427 4.767 4.340 -0.000 0.000 0.319 143 R C -0.618 175.552 176.300 -0.216 0.000 0.984 143 R CA -0.213 55.722 56.100 -0.275 0.000 0.861 143 R CB 1.177 31.160 30.300 -0.528 0.000 1.104 143 R HN 0.804 nan 8.270 nan 0.000 0.451 144 A N 3.433 126.183 122.820 -0.116 0.000 2.386 144 A HA 0.158 4.478 4.320 -0.000 0.000 0.248 144 A C -0.354 177.196 177.584 -0.056 0.000 1.082 144 A CA -0.287 51.707 52.037 -0.072 0.000 0.789 144 A CB 0.184 19.159 19.000 -0.041 0.000 1.025 144 A HN 0.855 nan 8.150 nan 0.000 0.490 145 E N 1.393 121.576 120.200 -0.029 0.000 2.414 145 E HA 0.142 4.492 4.350 -0.000 0.000 0.263 145 E C -2.231 174.368 176.600 -0.002 0.000 1.000 145 E CA -1.230 55.169 56.400 -0.002 0.000 0.914 145 E CB 0.155 29.859 29.700 0.006 0.000 0.948 145 E HN 0.357 nan 8.360 nan 0.000 0.444 146 P HA -0.032 nan 4.420 nan 0.000 0.262 146 P C 0.394 177.697 177.300 0.004 0.000 1.199 146 P CA 0.867 63.971 63.100 0.007 0.000 0.763 146 P CB 0.461 32.169 31.700 0.014 0.000 0.790 147 G N 2.018 110.819 108.800 0.001 0.000 2.184 147 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 147 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 147 G C 0.170 175.070 174.900 -0.000 0.000 0.975 147 G CA 0.281 45.382 45.100 0.001 0.000 0.642 147 G HN 0.531 nan 8.290 nan 0.000 0.536 148 K N -0.444 119.955 120.400 -0.002 0.000 2.313 148 K HA 0.476 4.796 4.320 -0.000 0.000 0.235 148 K C 1.201 177.797 176.600 -0.007 0.000 1.035 148 K CA -0.409 55.876 56.287 -0.003 0.000 0.868 148 K CB 0.550 33.050 32.500 -0.001 0.000 1.232 148 K HN 0.082 nan 8.250 nan 0.000 0.459 149 N N 0.131 118.828 118.700 -0.006 0.000 2.467 149 N HA 0.000 4.740 4.740 -0.000 0.000 0.184 149 N C -0.293 175.212 175.510 -0.009 0.000 1.106 149 N CA 0.096 53.142 53.050 -0.006 0.000 0.892 149 N CB 0.363 38.847 38.487 -0.004 0.000 0.969 149 N HN 0.329 nan 8.380 nan 0.000 0.454 150 A N 0.824 123.638 122.820 -0.010 0.000 2.374 150 A HA 0.620 4.940 4.320 -0.000 0.000 0.317 150 A C -0.239 177.333 177.584 -0.019 0.000 1.094 150 A CA -0.718 51.312 52.037 -0.010 0.000 0.765 150 A CB 1.240 20.237 19.000 -0.004 0.000 1.268 150 A HN 0.104 nan 8.150 nan 0.000 0.438 151 I N 2.022 122.579 120.570 -0.021 0.000 2.533 151 I HA 0.168 4.338 4.170 -0.000 0.000 0.284 151 I C 1.438 177.540 176.117 -0.025 0.000 1.109 151 I CA 0.141 61.418 61.300 -0.038 0.000 1.412 151 I CB 1.432 39.413 38.000 -0.030 0.000 1.396 151 I HN 0.834 nan 8.210 nan 0.000 0.543 152 A N 6.885 129.672 122.820 -0.054 0.000 1.850 152 A HA 0.055 4.375 4.320 -0.000 0.000 0.212 152 A C 0.697 178.341 177.584 0.100 0.000 1.208 152 A CA 1.109 53.159 52.037 0.022 0.000 0.609 152 A CB -0.051 18.975 19.000 0.043 0.000 0.860 152 A HN 0.852 nan 8.150 nan 0.000 0.448 153 H N -3.439 115.633 119.070 0.003 0.000 2.932 153 H HA 0.360 4.916 4.556 -0.000 0.000 0.307 153 H C -1.508 173.821 175.328 0.002 0.000 1.391 153 H CA -0.304 55.746 56.048 0.003 0.000 1.130 153 H CB -0.069 29.695 29.762 0.003 0.000 1.836 153 H HN -0.039 nan 8.280 nan 0.000 0.522 154 T N 1.609 116.243 114.554 0.134 0.000 2.869 154 T HA 0.342 4.692 4.350 -0.000 0.000 0.295 154 T C 0.275 175.063 174.700 0.147 0.000 0.987 154 T CA -0.454 61.689 62.100 0.071 0.000 1.109 154 T CB 0.740 69.646 68.868 0.062 0.000 0.932 154 T HN 0.316 nan 8.240 nan 0.000 0.518 155 V N 3.425 123.376 119.914 0.063 0.000 2.481 155 V HA 0.219 4.339 4.120 -0.000 0.000 0.286 155 V C 0.358 176.485 176.094 0.056 0.000 1.042 155 V CA -0.932 61.420 62.300 0.086 0.000 0.928 155 V CB 1.593 33.434 31.823 0.031 0.000 0.986 155 V HN 0.843 nan 8.190 nan 0.000 0.462 156 D N 3.609 124.045 120.400 0.060 0.000 2.371 156 D HA 0.089 4.729 4.640 -0.000 0.000 0.256 156 D C 1.260 177.572 176.300 0.021 0.000 1.193 156 D CA -0.135 53.887 54.000 0.037 0.000 0.881 156 D CB 0.714 41.536 40.800 0.037 0.000 1.143 156 D HN 0.630 nan 8.370 nan 0.000 0.473 157 R N 2.685 123.187 120.500 0.003 0.000 2.317 157 R HA 0.045 4.385 4.340 -0.000 0.000 0.208 157 R C 0.115 176.394 176.300 -0.035 0.000 0.914 157 R CA -0.459 55.628 56.100 -0.022 0.000 1.060 157 R CB -0.430 29.848 30.300 -0.037 0.000 1.015 157 R HN 0.352 nan 8.270 nan 0.000 0.498 158 N N 0.536 119.230 118.700 -0.011 0.000 2.497 158 N HA 0.156 4.896 4.740 -0.000 0.000 0.271 158 N C 0.742 176.274 175.510 0.037 0.000 1.142 158 N CA 0.900 53.947 53.050 -0.006 0.000 0.965 158 N CB 1.092 39.584 38.487 0.008 0.000 1.077 158 N HN 0.283 nan 8.380 nan 0.000 0.462 159 G N 1.642 110.482 108.800 0.067 0.000 2.166 159 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 159 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 159 G C -0.303 174.749 174.900 0.253 0.000 0.986 159 G CA 0.474 45.705 45.100 0.220 0.000 0.683 159 G HN 0.637 nan 8.290 nan 0.000 0.527 160 L N 0.194 121.457 121.223 0.066 0.000 2.275 160 L HA 0.836 5.176 4.340 -0.000 0.000 0.288 160 L C -0.576 176.268 176.870 -0.043 0.000 1.046 160 L CA -1.378 53.505 54.840 0.072 0.000 0.805 160 L CB 0.366 42.422 42.059 -0.005 0.000 1.193 160 L HN 0.145 nan 8.230 nan 0.000 0.426 161 W N 3.807 125.098 121.300 -0.015 0.000 2.785 161 W HA 0.417 5.077 4.660 -0.000 0.000 0.333 161 W C -0.196 176.305 176.519 -0.029 0.000 1.062 161 W CA -0.525 56.828 57.345 0.013 0.000 1.233 161 W CB 0.859 30.353 29.460 0.056 0.000 1.413 161 W HN 0.379 nan 8.180 nan 0.000 0.489 162 H N 2.277 121.487 119.070 0.233 0.000 3.026 162 H HA 0.298 4.854 4.556 -0.000 0.000 0.289 162 H C 0.235 175.690 175.328 0.212 0.000 1.022 162 H CA 0.214 56.366 56.048 0.174 0.000 1.477 162 H CB 0.555 30.388 29.762 0.119 0.000 1.510 162 H HN 0.510 nan 8.280 nan 0.000 0.535 163 A N 5.897 128.868 122.820 0.251 0.000 2.409 163 A HA 0.401 4.721 4.320 -0.000 0.000 0.267 163 A C 0.234 177.923 177.584 0.175 0.000 1.127 163 A CA -0.353 51.800 52.037 0.194 0.000 0.795 163 A CB 0.116 19.203 19.000 0.145 0.000 1.061 163 A HN 0.660 nan 8.150 nan 0.000 0.502 164 L N 1.335 122.652 121.223 0.156 0.000 2.343 164 L HA 0.785 5.125 4.340 -0.000 0.000 0.264 164 L C 0.738 177.680 176.870 0.120 0.000 1.050 164 L CA -0.745 54.175 54.840 0.132 0.000 0.956 164 L CB 1.818 43.954 42.059 0.129 0.000 1.576 164 L HN 0.788 nan 8.230 nan 0.000 0.521 165 T N -3.041 111.597 114.554 0.139 0.000 2.883 165 T HA 0.620 4.970 4.350 -0.000 0.000 0.296 165 T C -2.905 171.932 174.700 0.229 0.000 1.117 165 T CA -2.051 60.159 62.100 0.183 0.000 1.006 165 T CB 2.107 71.091 68.868 0.194 0.000 1.191 165 T HN 0.140 nan 8.240 nan 0.000 0.508 166 P HA 0.304 nan 4.420 nan 0.000 0.272 166 P C -0.897 176.428 177.300 0.040 0.000 1.240 166 P CA -0.476 62.696 63.100 0.120 0.000 0.791 166 P CB 0.315 31.971 31.700 -0.074 0.000 0.978 167 Q N 0.620 120.433 119.800 0.022 0.000 2.330 167 Q HA 0.491 4.831 4.340 -0.000 0.000 0.269 167 Q C -1.503 174.303 176.000 -0.323 0.000 1.022 167 Q CA -0.477 55.230 55.803 -0.159 0.000 0.796 167 Q CB 1.873 30.618 28.738 0.012 0.000 1.271 167 Q HN 0.350 nan 8.270 nan 0.000 0.450 168 F N 3.955 123.425 119.950 -0.801 0.000 2.460 168 F HA 0.612 5.138 4.527 -0.000 0.000 0.341 168 F C -1.739 173.755 175.800 -0.511 0.000 1.130 168 F CA -1.221 56.522 58.000 -0.429 0.000 0.962 168 F CB 0.632 39.545 39.000 -0.143 0.000 1.171 168 F HN 0.464 nan 8.300 nan 0.000 0.436 169 F N 4.906 124.755 119.950 -0.169 0.000 2.631 169 F HA 0.483 5.010 4.527 -0.000 0.000 0.308 169 F C -2.448 172.706 175.800 -1.077 0.000 1.097 169 F CA -2.461 55.202 58.000 -0.560 0.000 0.952 169 F CB 1.940 40.739 39.000 -0.335 0.000 1.307 169 F HN 0.270 nan 8.300 nan 0.000 0.450 170 P HA 0.066 nan 4.420 nan 0.000 0.263 170 P C 0.457 177.407 177.300 -0.583 0.000 1.195 170 P CA 0.096 62.407 63.100 -1.315 0.000 0.762 170 P CB 0.746 31.842 31.700 -1.008 0.000 0.799 171 R N 4.168 124.427 120.500 -0.401 0.000 2.083 171 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 171 R C 1.339 177.554 176.300 -0.141 0.000 1.137 171 R CA 1.869 57.866 56.100 -0.173 0.000 0.951 171 R CB -0.112 30.134 30.300 -0.091 0.000 0.851 171 R HN 0.510 nan 8.270 nan 0.000 0.434 172 E N 0.293 120.386 120.200 -0.179 0.000 2.107 172 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 172 E C 2.027 178.550 176.600 -0.130 0.000 0.982 172 E CA 0.942 57.268 56.400 -0.122 0.000 0.809 172 E CB -0.123 29.494 29.700 -0.139 0.000 0.756 172 E HN 0.206 nan 8.360 nan 0.000 0.459 173 L N 1.202 122.264 121.223 -0.268 0.000 1.994 173 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 173 L C 2.257 178.905 176.870 -0.371 0.000 1.071 173 L CA 1.362 55.969 54.840 -0.388 0.000 0.745 173 L CB -0.614 41.115 42.059 -0.550 0.000 0.892 173 L HN 0.118 nan 8.230 nan 0.000 0.431 174 L N -0.307 120.712 121.223 -0.341 0.000 1.990 174 L HA -0.314 4.026 4.340 -0.000 0.000 0.213 174 L C 2.731 179.484 176.870 -0.195 0.000 1.072 174 L CA 2.480 57.138 54.840 -0.304 0.000 0.755 174 L CB -1.353 40.608 42.059 -0.164 0.000 0.889 174 L HN 0.623 nan 8.230 nan 0.000 0.432 175 H N -0.533 118.434 119.070 -0.171 0.000 2.321 175 H HA -0.215 4.341 4.556 -0.000 0.000 0.295 175 H C 1.690 176.949 175.328 -0.115 0.000 1.102 175 H CA 2.376 58.352 56.048 -0.120 0.000 1.266 175 H CB -0.132 29.570 29.762 -0.099 0.000 1.363 175 H HN 0.439 nan 8.280 nan 0.000 0.492 176 D N -0.101 120.228 120.400 -0.119 0.000 2.144 176 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 176 D C 2.600 178.800 176.300 -0.167 0.000 0.978 176 D CA 1.147 55.069 54.000 -0.129 0.000 0.833 176 D CB -0.701 40.078 40.800 -0.035 0.000 0.961 176 D HN 0.393 nan 8.370 nan 0.000 0.470 177 C N 0.323 119.507 119.300 -0.194 0.000 2.457 177 C HA 0.062 4.522 4.460 -0.000 0.000 0.278 177 C C 2.863 177.777 174.990 -0.127 0.000 1.309 177 C CA -0.045 58.896 59.018 -0.128 0.000 1.735 177 C CB -0.932 26.693 27.740 -0.192 0.000 1.992 177 C HN 0.332 nan 8.230 nan 0.000 0.493 178 L N 0.402 121.507 121.223 -0.196 0.000 2.093 178 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 178 L C 2.705 179.464 176.870 -0.185 0.000 1.085 178 L CA 1.457 56.189 54.840 -0.180 0.000 0.755 178 L CB -0.995 40.958 42.059 -0.177 0.000 0.904 178 L HN 0.353 nan 8.230 nan 0.000 0.435 179 T N -0.839 113.557 114.554 -0.263 0.000 2.674 179 T HA -0.221 4.129 4.350 -0.000 0.000 0.265 179 T C 2.044 176.671 174.700 -0.123 0.000 1.039 179 T CA 1.307 63.265 62.100 -0.237 0.000 1.150 179 T CB -0.157 68.491 68.868 -0.368 0.000 0.864 179 T HN 0.231 nan 8.240 nan 0.000 0.427 180 R N 0.631 121.082 120.500 -0.081 0.000 2.081 180 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 180 R C 2.558 178.872 176.300 0.023 0.000 1.131 180 R CA 1.346 57.448 56.100 0.004 0.000 0.960 180 R CB -0.371 29.964 30.300 0.059 0.000 0.856 180 R HN 0.369 nan 8.270 nan 0.000 0.436 181 A N 0.738 123.537 122.820 -0.036 0.000 1.930 181 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 181 A C 2.139 179.602 177.584 -0.201 0.000 1.175 181 A CA 0.863 52.765 52.037 -0.225 0.000 0.627 181 A CB -0.425 18.391 19.000 -0.308 0.000 0.815 181 A HN 0.328 nan 8.150 nan 0.000 0.443 182 L N -0.334 120.807 121.223 -0.138 0.000 2.083 182 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 182 L C 2.122 178.943 176.870 -0.082 0.000 1.083 182 L CA 1.317 56.091 54.840 -0.111 0.000 0.752 182 L CB -0.446 41.556 42.059 -0.095 0.000 0.899 182 L HN 0.381 nan 8.230 nan 0.000 0.433 183 N N -0.250 118.412 118.700 -0.063 0.000 2.250 183 N HA -0.128 4.612 4.740 -0.000 0.000 0.181 183 N C 1.523 177.020 175.510 -0.022 0.000 1.017 183 N CA 0.877 53.905 53.050 -0.036 0.000 0.866 183 N CB -0.024 38.448 38.487 -0.025 0.000 0.985 183 N HN 0.317 nan 8.380 nan 0.000 0.429 184 E N -0.303 119.889 120.200 -0.013 0.000 2.482 184 E HA 0.121 4.471 4.350 -0.000 0.000 0.196 184 E C 0.494 177.073 176.600 -0.036 0.000 1.047 184 E CA 0.209 56.617 56.400 0.013 0.000 0.869 184 E CB 0.005 29.774 29.700 0.114 0.000 0.836 184 E HN 0.369 nan 8.360 nan 0.000 0.520 185 G N 1.271 110.020 108.800 -0.086 0.000 2.176 185 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.252 185 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.252 185 G C 0.304 175.116 174.900 -0.145 0.000 1.024 185 G CA 0.094 45.136 45.100 -0.096 0.000 0.755 185 G HN 0.454 nan 8.290 nan 0.000 0.507 186 A N -0.534 122.117 122.820 -0.281 0.000 2.406 186 A HA 0.669 4.989 4.320 -0.000 0.000 0.243 186 A C 0.863 178.278 177.584 -0.283 0.000 1.082 186 A CA 0.999 52.785 52.037 -0.418 0.000 0.786 186 A CB 0.431 18.747 19.000 -1.139 0.000 1.029 186 A HN 0.800 nan 8.150 nan 0.000 0.495 187 T N 2.193 116.622 114.554 -0.207 0.000 2.747 187 T HA 0.432 4.782 4.350 -0.000 0.000 0.301 187 T C -0.111 174.514 174.700 -0.126 0.000 0.952 187 T CA 0.416 62.441 62.100 -0.125 0.000 0.983 187 T CB -0.505 68.325 68.868 -0.064 0.000 0.930 187 T HN 0.377 nan 8.240 nan 0.000 0.494 188 I N 3.642 124.140 120.570 -0.120 0.000 2.359 188 I HA 0.275 4.445 4.170 -0.000 0.000 0.294 188 I C 1.527 177.614 176.117 -0.050 0.000 0.987 188 I CA -0.467 60.774 61.300 -0.097 0.000 1.225 188 I CB 1.958 39.889 38.000 -0.114 0.000 1.366 188 I HN 0.707 nan 8.210 nan 0.000 0.466 189 T N 1.168 115.709 114.554 -0.023 0.000 3.610 189 T HA 0.147 4.497 4.350 -0.000 0.000 0.209 189 T C 0.322 175.028 174.700 0.011 0.000 0.889 189 T CA -0.162 61.937 62.100 -0.002 0.000 1.469 189 T CB -0.227 68.650 68.868 0.015 0.000 1.557 189 T HN 0.551 nan 8.240 nan 0.000 0.431 190 D N 1.075 121.496 120.400 0.035 0.000 2.451 190 D HA 0.286 4.926 4.640 -0.000 0.000 0.259 190 D C 0.927 177.263 176.300 0.059 0.000 1.201 190 D CA -0.589 53.447 54.000 0.060 0.000 1.028 190 D CB 0.551 41.406 40.800 0.093 0.000 1.095 190 D HN 0.233 nan 8.370 nan 0.000 0.539 191 E N -0.166 120.100 120.200 0.110 0.000 2.077 191 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 191 E C 2.017 178.622 176.600 0.007 0.000 0.989 191 E CA 1.947 58.401 56.400 0.090 0.000 0.800 191 E CB -0.694 29.174 29.700 0.280 0.000 0.746 191 E HN 0.563 nan 8.360 nan 0.000 0.452 192 A N 0.851 123.801 122.820 0.217 0.000 1.958 192 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 192 A C 2.312 179.912 177.584 0.027 0.000 1.178 192 A CA 2.335 54.477 52.037 0.175 0.000 0.642 192 A CB -0.934 18.236 19.000 0.283 0.000 0.816 192 A HN 0.373 nan 8.150 nan 0.000 0.453 193 S N -0.323 115.396 115.700 0.031 0.000 2.428 193 S HA 0.173 4.643 4.470 -0.000 0.000 0.230 193 S C 2.040 176.647 174.600 0.012 0.000 1.014 193 S CA 1.126 59.342 58.200 0.026 0.000 0.957 193 S CB -0.547 62.668 63.200 0.024 0.000 0.784 193 S HN 0.907 nan 8.310 nan 0.000 0.499 194 A N 2.358 125.152 122.820 -0.044 0.000 1.933 194 A HA 0.148 4.468 4.320 -0.000 0.000 0.218 194 A C 2.326 179.897 177.584 -0.022 0.000 1.175 194 A CA 1.326 53.332 52.037 -0.051 0.000 0.628 194 A CB -0.805 18.121 19.000 -0.123 0.000 0.814 194 A HN 0.544 nan 8.150 nan 0.000 0.444 195 L N -0.851 120.290 121.223 -0.136 0.000 2.046 195 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 195 L C 2.562 179.473 176.870 0.067 0.000 1.077 195 L CA 1.854 56.645 54.840 -0.081 0.000 0.747 195 L CB -0.898 41.014 42.059 -0.245 0.000 0.896 195 L HN 0.507 nan 8.230 nan 0.000 0.432 196 E N -0.504 119.701 120.200 0.008 0.000 2.051 196 E HA -0.281 4.069 4.350 -0.000 0.000 0.192 196 E C 2.052 178.643 176.600 -0.016 0.000 0.991 196 E CA 1.507 57.884 56.400 -0.040 0.000 0.799 196 E CB -0.266 29.440 29.700 0.010 0.000 0.748 196 E HN 0.381 nan 8.360 nan 0.000 0.449 197 Y N 0.341 120.606 120.300 -0.059 0.000 2.256 197 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 197 Y C 1.688 177.558 175.900 -0.051 0.000 1.155 197 Y CA 1.022 59.091 58.100 -0.051 0.000 1.203 197 Y CB -0.062 38.371 38.460 -0.044 0.000 0.980 197 Y HN 0.062 nan 8.280 nan 0.000 0.530 198 C N 0.365 119.662 119.300 -0.005 0.000 2.673 198 C HA 0.447 4.907 4.460 -0.000 0.000 0.274 198 C C 1.788 176.645 174.990 -0.222 0.000 1.276 198 C CA 0.679 59.667 59.018 -0.050 0.000 1.701 198 C CB -0.953 26.914 27.740 0.212 0.000 1.836 198 C HN 0.895 nan 8.230 nan 0.000 0.596 199 G N 0.104 108.721 108.800 -0.304 0.000 2.157 199 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.239 199 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.239 199 G C -0.100 174.361 174.900 -0.730 0.000 0.982 199 G CA -0.337 44.467 45.100 -0.492 0.000 0.650 199 G HN 0.429 nan 8.290 nan 0.000 0.527 200 F N 0.431 120.175 119.950 -0.343 0.000 2.380 200 F HA 0.714 5.241 4.527 -0.000 0.000 0.319 200 F C 1.051 176.503 175.800 -0.579 0.000 1.113 200 F CA -0.479 57.328 58.000 -0.322 0.000 1.056 200 F CB 0.942 39.829 39.000 -0.189 0.000 1.289 200 F HN 0.036 nan 8.300 nan 0.000 0.515 201 H N 0.443 119.619 119.070 0.177 0.000 2.607 201 H HA 0.274 4.830 4.556 -0.000 0.000 0.248 201 H C -2.546 172.852 175.328 0.116 0.000 1.355 201 H CA -1.718 54.391 56.048 0.102 0.000 1.524 201 H CB 0.531 30.323 29.762 0.049 0.000 1.563 201 H HN 0.246 nan 8.280 nan 0.000 0.509 202 P HA 0.114 nan 4.420 nan 0.000 0.274 202 P C 0.155 177.536 177.300 0.134 0.000 1.237 202 P CA -0.434 62.799 63.100 0.222 0.000 0.793 202 P CB 1.341 33.247 31.700 0.343 0.000 0.977 203 Q N 0.440 120.298 119.800 0.097 0.000 2.259 203 Q HA 0.361 4.701 4.340 -0.000 0.000 0.249 203 Q C -0.759 175.191 176.000 -0.084 0.000 0.914 203 Q CA -0.272 55.530 55.803 -0.001 0.000 0.904 203 Q CB 0.449 29.194 28.738 0.012 0.000 1.213 203 Q HN 0.342 nan 8.270 nan 0.000 0.428 204 L N 3.461 124.538 121.223 -0.242 0.000 2.295 204 L HA 0.278 4.618 4.340 -0.000 0.000 0.288 204 L C -0.865 175.799 176.870 -0.343 0.000 1.079 204 L CA -0.684 53.894 54.840 -0.437 0.000 0.830 204 L CB 0.477 41.907 42.059 -1.050 0.000 1.200 204 L HN 0.328 nan 8.230 nan 0.000 0.438 205 V N 3.035 122.852 119.914 -0.161 0.000 2.408 205 V HA 0.072 4.192 4.120 -0.000 0.000 0.267 205 V C 0.550 176.659 176.094 0.025 0.000 1.047 205 V CA -0.630 61.632 62.300 -0.063 0.000 0.937 205 V CB 1.183 32.992 31.823 -0.024 0.000 0.999 205 V HN 0.734 nan 8.190 nan 0.000 0.472 206 E N 3.995 124.274 120.200 0.132 0.000 2.415 206 E HA 0.378 4.727 4.350 -0.000 0.000 0.260 206 E C 0.400 177.103 176.600 0.172 0.000 1.016 206 E CA 0.142 56.734 56.400 0.320 0.000 0.924 206 E CB 0.595 30.513 29.700 0.363 0.000 0.961 206 E HN 0.835 nan 8.360 nan 0.000 0.459 207 G N 3.954 112.856 108.800 0.170 0.000 2.568 207 G HA2 0.352 4.312 3.960 -0.000 0.000 0.313 207 G HA3 0.352 4.312 3.960 -0.000 0.000 0.313 207 G C -0.802 174.129 174.900 0.052 0.000 1.227 207 G CA -0.967 44.185 45.100 0.088 0.000 0.979 207 G HN 0.569 nan 8.290 nan 0.000 0.486 208 R N -0.112 120.390 120.500 0.003 0.000 2.585 208 R HA 0.203 4.543 4.340 -0.000 0.000 0.275 208 R C 1.185 177.457 176.300 -0.046 0.000 1.018 208 R CA 0.425 56.494 56.100 -0.051 0.000 1.072 208 R CB 0.832 31.059 30.300 -0.121 0.000 0.953 208 R HN 0.518 nan 8.270 nan 0.000 0.419 209 A N 2.625 125.397 122.820 -0.081 0.000 2.235 209 A HA -0.102 4.218 4.320 -0.000 0.000 0.208 209 A C 0.984 178.473 177.584 -0.158 0.000 1.172 209 A CA 0.995 52.971 52.037 -0.103 0.000 0.786 209 A CB -0.155 18.788 19.000 -0.095 0.000 0.804 209 A HN 0.825 nan 8.150 nan 0.000 0.479 210 D N -1.102 119.139 120.400 -0.265 0.000 2.342 210 D HA -0.036 4.604 4.640 -0.000 0.000 0.221 210 D C 0.207 176.322 176.300 -0.309 0.000 1.101 210 D CA -0.221 53.410 54.000 -0.615 0.000 0.837 210 D CB -0.600 39.487 40.800 -1.187 0.000 0.938 210 D HN 0.172 nan 8.370 nan 0.000 0.508 211 N N 1.601 120.241 118.700 -0.099 0.000 3.178 211 N HA 0.103 4.843 4.740 -0.000 0.000 0.300 211 N C -0.109 175.418 175.510 0.027 0.000 1.242 211 N CA -0.383 52.665 53.050 -0.003 0.000 1.192 211 N CB -0.660 37.854 38.487 0.045 0.000 1.463 211 N HN 0.422 nan 8.380 nan 0.000 0.539 212 I N -2.161 118.438 120.570 0.049 0.000 2.677 212 I HA 0.443 4.613 4.170 -0.000 0.000 0.305 212 I C 0.299 176.454 176.117 0.063 0.000 0.988 212 I CA -0.923 60.423 61.300 0.077 0.000 1.260 212 I CB 1.108 39.200 38.000 0.153 0.000 1.410 212 I HN -0.059 nan 8.210 nan 0.000 0.523 213 K N 3.455 123.884 120.400 0.049 0.000 2.213 213 K HA 0.477 4.797 4.320 -0.000 0.000 0.270 213 K C -1.277 175.340 176.600 0.029 0.000 1.002 213 K CA -0.716 55.585 56.287 0.023 0.000 0.868 213 K CB 1.634 34.142 32.500 0.013 0.000 1.093 213 K HN 0.627 nan 8.250 nan 0.000 0.454 214 V N 5.058 124.983 119.914 0.018 0.000 2.356 214 V HA 0.062 4.181 4.120 -0.000 0.000 0.258 214 V C 0.546 176.645 176.094 0.008 0.000 1.065 214 V CA 0.205 62.517 62.300 0.021 0.000 0.935 214 V CB 0.817 32.653 31.823 0.022 0.000 1.061 214 V HN 0.984 nan 8.190 nan 0.000 0.484 215 T N 4.177 118.739 114.554 0.013 0.000 3.058 215 T HA 0.235 4.585 4.350 -0.000 0.000 0.247 215 T C 0.920 175.626 174.700 0.010 0.000 0.987 215 T CA 0.123 62.229 62.100 0.009 0.000 1.062 215 T CB 0.389 69.264 68.868 0.012 0.000 1.048 215 T HN 0.450 nan 8.240 nan 0.000 0.468 216 R N 1.028 121.536 120.500 0.013 0.000 2.674 216 R HA 0.364 4.704 4.340 -0.000 0.000 0.266 216 R C -1.739 174.568 176.300 0.011 0.000 1.016 216 R CA -2.283 53.824 56.100 0.011 0.000 1.062 216 R CB 0.664 30.971 30.300 0.010 0.000 1.142 216 R HN -0.060 nan 8.270 nan 0.000 0.517 217 P HA -0.290 nan 4.420 nan 0.000 0.217 217 P C 0.734 178.037 177.300 0.004 0.000 1.158 217 P CA 1.640 64.746 63.100 0.009 0.000 0.887 217 P CB 0.159 31.863 31.700 0.006 0.000 0.792 218 E N -0.289 119.910 120.200 -0.002 0.000 2.358 218 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 218 E C 1.267 177.860 176.600 -0.013 0.000 1.010 218 E CA 0.874 57.266 56.400 -0.013 0.000 0.856 218 E CB -1.042 28.645 29.700 -0.022 0.000 0.795 218 E HN 0.190 nan 8.360 nan 0.000 0.504 219 D N 1.309 121.710 120.400 0.002 0.000 2.149 219 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 219 D C 2.053 178.363 176.300 0.017 0.000 0.990 219 D CA 0.874 54.883 54.000 0.014 0.000 0.839 219 D CB -0.247 40.569 40.800 0.026 0.000 0.948 219 D HN 0.211 nan 8.370 nan 0.000 0.460 220 L N 0.912 122.145 121.223 0.016 0.000 2.042 220 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 220 L C 2.151 179.030 176.870 0.016 0.000 1.076 220 L CA 1.940 56.793 54.840 0.022 0.000 0.749 220 L CB -0.642 41.432 42.059 0.025 0.000 0.893 220 L HN -0.020 nan 8.230 nan 0.000 0.432 221 A N -0.890 121.930 122.820 0.001 0.000 1.902 221 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 221 A C 2.221 179.796 177.584 -0.015 0.000 1.181 221 A CA 1.866 53.898 52.037 -0.007 0.000 0.623 221 A CB -0.947 18.035 19.000 -0.029 0.000 0.818 221 A HN 0.461 nan 8.150 nan 0.000 0.443 222 L N -0.281 120.912 121.223 -0.051 0.000 2.027 222 L HA -0.037 4.303 4.340 -0.000 0.000 0.206 222 L C 2.744 179.580 176.870 -0.056 0.000 1.074 222 L CA 2.084 56.849 54.840 -0.126 0.000 0.745 222 L CB -0.898 41.083 42.059 -0.131 0.000 0.898 222 L HN 0.356 nan 8.230 nan 0.000 0.433 223 A N -0.799 122.049 122.820 0.047 0.000 1.883 223 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 223 A C 2.316 179.941 177.584 0.069 0.000 1.186 223 A CA 1.939 54.043 52.037 0.111 0.000 0.624 223 A CB -0.834 18.203 19.000 0.062 0.000 0.822 223 A HN 0.598 nan 8.150 nan 0.000 0.444 224 E N -1.214 119.007 120.200 0.034 0.000 2.058 224 E HA -0.245 4.104 4.350 -0.000 0.000 0.194 224 E C 1.776 178.407 176.600 0.052 0.000 0.997 224 E CA 1.586 58.001 56.400 0.025 0.000 0.801 224 E CB -0.336 29.386 29.700 0.036 0.000 0.746 224 E HN 0.574 nan 8.360 nan 0.000 0.450 225 F N 0.598 120.496 119.950 -0.088 0.000 2.043 225 F HA -0.317 4.209 4.527 -0.000 0.000 0.297 225 F C 1.959 177.752 175.800 -0.012 0.000 1.118 225 F CA 2.128 60.065 58.000 -0.104 0.000 1.202 225 F CB -0.857 38.005 39.000 -0.232 0.000 0.965 225 F HN 0.140 nan 8.300 nan 0.000 0.482 226 Y N -0.019 120.240 120.300 -0.068 0.000 2.165 226 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 226 Y C 2.515 178.306 175.900 -0.182 0.000 1.155 226 Y CA 1.120 59.117 58.100 -0.171 0.000 1.164 226 Y CB -0.449 38.026 38.460 0.025 0.000 0.978 226 Y HN 0.127 nan 8.280 nan 0.000 0.513 227 L N -0.382 120.858 121.223 0.028 0.000 2.201 227 L HA -0.186 4.153 4.340 -0.000 0.000 0.212 227 L C 2.591 179.418 176.870 -0.071 0.000 1.105 227 L CA 1.746 56.547 54.840 -0.065 0.000 0.775 227 L CB -0.507 41.462 42.059 -0.151 0.000 0.913 227 L HN 0.387 nan 8.230 nan 0.000 0.440 228 T N -3.538 110.959 114.554 -0.094 0.000 3.009 228 T HA -0.031 4.319 4.350 -0.000 0.000 0.258 228 T C 1.379 176.009 174.700 -0.116 0.000 1.063 228 T CA -0.325 61.725 62.100 -0.084 0.000 1.139 228 T CB -0.016 68.819 68.868 -0.056 0.000 0.890 228 T HN 0.093 nan 8.240 nan 0.000 0.471 229 R N 0.000 120.363 120.500 -0.229 0.000 2.786 229 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 229 R CA 0.000 55.963 56.100 -0.228 0.000 0.921 229 R CB 0.000 30.111 30.300 -0.316 0.000 0.687 229 R HN 0.000 nan 8.270 nan 0.000 0.535