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 3mxb_1_R DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKKFLL YLAGFVDGDG SIIAQINPNQ SSKFKHRLRL TFYVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDSG SVSQYVLSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LDSL 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 0.000 175.471 175.510 -0.066 0.000 1.280 2 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 2 N CB 0.000 38.502 38.487 0.025 0.000 1.341 3 T N 1.626 116.106 114.554 -0.123 0.000 2.901 3 T HA 0.099 4.449 4.350 0.000 0.000 0.301 3 T C 0.255 174.704 174.700 -0.419 0.000 1.012 3 T CA 0.466 62.388 62.100 -0.296 0.000 1.135 3 T CB 0.530 69.141 68.868 -0.429 0.000 0.936 3 T HN 0.236 nan 8.240 nan 0.000 0.539 4 K N 3.022 123.215 120.400 -0.345 0.000 2.263 4 K HA 0.347 4.667 4.320 0.000 0.000 0.272 4 K C -1.407 175.028 176.600 -0.275 0.000 1.033 4 K CA -0.471 55.676 56.287 -0.234 0.000 0.884 4 K CB 0.180 32.626 32.500 -0.089 0.000 1.107 4 K HN 0.424 nan 8.250 nan 0.000 0.460 5 Y N 2.343 122.705 120.300 0.103 0.000 2.299 5 Y HA 0.187 4.738 4.550 0.001 0.000 0.326 5 Y C 0.744 176.729 175.900 0.142 0.000 1.164 5 Y CA -0.748 57.437 58.100 0.141 0.000 1.234 5 Y CB 0.619 39.257 38.460 0.297 0.000 1.219 5 Y HN 0.677 nan 8.280 nan 0.000 0.497 6 N N 1.250 120.114 118.700 0.274 0.000 2.508 6 N HA 0.047 4.788 4.740 0.000 0.000 0.264 6 N C 0.751 176.376 175.510 0.191 0.000 1.216 6 N CA -0.452 52.707 53.050 0.181 0.000 0.943 6 N CB 0.930 39.480 38.487 0.105 0.000 1.113 6 N HN 0.715 nan 8.380 nan 0.000 0.447 7 K N 1.455 121.909 120.400 0.090 0.000 2.097 7 K HA -0.130 4.191 4.320 0.000 0.000 0.206 7 K C 1.081 177.587 176.600 -0.157 0.000 1.049 7 K CA 1.191 57.456 56.287 -0.037 0.000 0.933 7 K CB 0.040 32.540 32.500 0.000 0.000 0.717 7 K HN 0.579 nan 8.250 nan 0.000 0.442 8 K N -0.200 120.181 120.400 -0.031 0.000 2.057 8 K HA -0.149 4.172 4.320 0.000 0.000 0.206 8 K C 2.005 178.615 176.600 0.016 0.000 1.050 8 K CA 1.409 57.680 56.287 -0.027 0.000 0.935 8 K CB -0.291 32.225 32.500 0.027 0.000 0.715 8 K HN 0.151 nan 8.250 nan 0.000 0.439 9 F N 2.123 122.046 119.950 -0.045 0.000 2.126 9 F HA -0.168 4.359 4.527 0.000 0.000 0.299 9 F C 1.707 177.502 175.800 -0.007 0.000 1.096 9 F CA 1.336 59.328 58.000 -0.014 0.000 1.255 9 F CB -0.248 38.749 39.000 -0.004 0.000 0.997 9 F HN -0.124 nan 8.300 nan 0.000 0.479 10 L N -0.618 120.448 121.223 -0.261 0.000 2.141 10 L HA -0.187 4.153 4.340 0.000 0.000 0.209 10 L C 2.361 178.958 176.870 -0.455 0.000 1.094 10 L CA 0.224 54.820 54.840 -0.407 0.000 0.763 10 L CB -0.689 41.251 42.059 -0.197 0.000 0.908 10 L HN 0.222 nan 8.230 nan 0.000 0.437 11 L N -0.838 120.069 121.223 -0.527 0.000 2.005 11 L HA -0.247 4.093 4.340 0.000 0.000 0.207 11 L C 2.437 179.215 176.870 -0.152 0.000 1.072 11 L CA 1.874 56.469 54.840 -0.408 0.000 0.744 11 L CB -1.158 40.701 42.059 -0.334 0.000 0.895 11 L HN 0.216 nan 8.230 nan 0.000 0.433 12 Y N -0.527 119.660 120.300 -0.190 0.000 2.128 12 Y HA -0.295 4.256 4.550 0.000 0.000 0.284 12 Y C 2.499 178.355 175.900 -0.074 0.000 1.154 12 Y CA 1.827 59.875 58.100 -0.087 0.000 1.149 12 Y CB -0.220 38.211 38.460 -0.049 0.000 0.976 12 Y HN 0.165 nan 8.280 nan 0.000 0.505 13 L N 0.812 121.999 121.223 -0.060 0.000 2.083 13 L HA -0.078 4.263 4.340 0.000 0.000 0.209 13 L C 2.448 179.304 176.870 -0.022 0.000 1.083 13 L CA 1.995 56.779 54.840 -0.094 0.000 0.752 13 L CB -1.359 40.435 42.059 -0.441 0.000 0.899 13 L HN 0.315 nan 8.230 nan 0.000 0.433 14 A N -0.479 122.303 122.820 -0.063 0.000 1.908 14 A HA -0.130 4.190 4.320 0.000 0.000 0.218 14 A C 2.354 179.938 177.584 -0.001 0.000 1.181 14 A CA 1.712 53.755 52.037 0.011 0.000 0.627 14 A CB -1.586 17.448 19.000 0.057 0.000 0.818 14 A HN 0.523 nan 8.150 nan 0.000 0.445 15 G N -1.892 106.864 108.800 -0.074 0.000 2.408 15 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 15 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 15 G C 1.461 176.290 174.900 -0.118 0.000 1.150 15 G CA 1.045 46.078 45.100 -0.113 0.000 0.776 15 G HN 0.457 nan 8.290 nan 0.000 0.542 16 F N 0.696 120.496 119.950 -0.251 0.000 2.206 16 F HA 0.011 4.538 4.527 0.000 0.000 0.298 16 F C 2.708 178.488 175.800 -0.033 0.000 1.090 16 F CA 0.861 58.770 58.000 -0.152 0.000 1.323 16 F CB 0.094 39.042 39.000 -0.086 0.000 1.028 16 F HN -0.005 nan 8.300 nan 0.000 0.492 17 V N -0.016 120.025 119.914 0.212 0.000 2.358 17 V HA -0.288 3.832 4.120 0.000 0.000 0.246 17 V C 1.908 178.035 176.094 0.054 0.000 1.047 17 V CA 2.136 64.548 62.300 0.187 0.000 1.035 17 V CB -0.592 31.427 31.823 0.326 0.000 0.658 17 V HN 0.229 nan 8.190 nan 0.000 0.452 18 D N 0.343 120.753 120.400 0.017 0.000 2.218 18 D HA -0.100 4.540 4.640 0.000 0.000 0.204 18 D C 2.024 178.273 176.300 -0.086 0.000 0.976 18 D CA 1.524 55.510 54.000 -0.025 0.000 0.853 18 D CB -0.325 40.458 40.800 -0.028 0.000 0.939 18 D HN 0.491 nan 8.370 nan 0.000 0.481 19 G N -0.013 108.690 108.800 -0.162 0.000 2.518 19 G HA2 -0.134 3.827 3.960 0.000 0.000 0.213 19 G HA3 -0.134 3.827 3.960 0.000 0.000 0.213 19 G C 1.077 175.821 174.900 -0.260 0.000 1.226 19 G CA 0.333 45.283 45.100 -0.252 0.000 0.822 19 G HN 0.068 nan 8.290 nan 0.000 0.546 20 D N 0.099 120.294 120.400 -0.343 0.000 2.433 20 D HA 0.248 4.888 4.640 0.000 0.000 0.211 20 D C 1.187 177.438 176.300 -0.083 0.000 1.114 20 D CA 0.031 53.885 54.000 -0.242 0.000 0.837 20 D CB 0.791 41.378 40.800 -0.356 0.000 0.984 20 D HN 0.268 nan 8.370 nan 0.000 0.505 21 G N -0.439 108.332 108.800 -0.048 0.000 2.557 21 G HA2 0.500 4.461 3.960 0.000 0.000 0.302 21 G HA3 0.500 4.461 3.960 0.000 0.000 0.302 21 G C -0.688 174.182 174.900 -0.050 0.000 1.311 21 G CA -0.334 44.739 45.100 -0.045 0.000 1.030 21 G HN 0.023 nan 8.290 nan 0.000 0.509 22 S N -1.274 114.385 115.700 -0.068 0.000 2.562 22 S HA 0.515 4.985 4.470 0.000 0.000 0.274 22 S C -1.246 173.405 174.600 0.086 0.000 1.160 22 S CA -0.664 57.541 58.200 0.010 0.000 0.933 22 S CB 0.909 64.104 63.200 -0.008 0.000 1.100 22 S HN 0.453 nan 8.310 nan 0.000 0.468 23 I N 5.370 126.020 120.570 0.134 0.000 2.382 23 I HA 0.499 4.669 4.170 0.000 0.000 0.285 23 I C -0.811 175.401 176.117 0.159 0.000 1.007 23 I CA -0.497 60.922 61.300 0.199 0.000 1.142 23 I CB 1.314 39.437 38.000 0.205 0.000 1.289 23 I HN 0.531 nan 8.210 nan 0.000 0.453 24 I N 5.658 126.342 120.570 0.189 0.000 2.465 24 I HA 0.627 4.798 4.170 0.000 0.000 0.291 24 I C -0.104 176.104 176.117 0.151 0.000 1.014 24 I CA -0.589 60.809 61.300 0.165 0.000 1.093 24 I CB 2.093 40.227 38.000 0.223 0.000 1.267 24 I HN 0.544 nan 8.210 nan 0.000 0.431 25 A N 6.146 129.039 122.820 0.121 0.000 2.342 25 A HA 0.797 5.117 4.320 0.000 0.000 0.323 25 A C -0.849 176.793 177.584 0.097 0.000 1.125 25 A CA -0.473 51.632 52.037 0.113 0.000 0.785 25 A CB 1.398 20.462 19.000 0.106 0.000 1.221 25 A HN 0.748 nan 8.150 nan 0.000 0.463 26 Q N 0.857 120.718 119.800 0.102 0.000 2.397 26 Q HA 0.590 4.931 4.340 0.000 0.000 0.275 26 Q C -1.486 174.575 176.000 0.102 0.000 1.090 26 Q CA -0.506 55.354 55.803 0.096 0.000 0.809 26 Q CB 2.786 31.588 28.738 0.108 0.000 1.362 26 Q HN 0.722 nan 8.270 nan 0.000 0.431 27 I N 2.142 122.771 120.570 0.099 0.000 2.330 27 I HA 0.314 4.484 4.170 0.000 0.000 0.289 27 I C -0.795 175.436 176.117 0.190 0.000 1.001 27 I CA -0.748 60.639 61.300 0.145 0.000 1.193 27 I CB 1.098 39.150 38.000 0.087 0.000 1.345 27 I HN 0.363 nan 8.210 nan 0.000 0.461 28 N N 7.966 126.794 118.700 0.213 0.000 2.444 28 N HA 0.378 5.118 4.740 0.000 0.000 0.262 28 N C -2.632 172.969 175.510 0.153 0.000 0.974 28 N CA -1.949 51.199 53.050 0.162 0.000 0.933 28 N CB 1.164 39.719 38.487 0.113 0.000 1.137 28 N HN 0.186 nan 8.380 nan 0.000 0.498 29 P HA 0.078 nan 4.420 nan 0.000 0.264 29 P C -0.502 176.721 177.300 -0.129 0.000 1.193 29 P CA 0.267 63.281 63.100 -0.145 0.000 0.763 29 P CB 0.384 32.042 31.700 -0.069 0.000 0.810 30 N N 2.008 120.583 118.700 -0.209 0.000 2.752 30 N HA 0.141 4.881 4.740 0.000 0.000 0.268 30 N C 1.005 176.442 175.510 -0.122 0.000 1.190 30 N CA -0.116 52.868 53.050 -0.110 0.000 0.897 30 N CB 0.527 38.985 38.487 -0.048 0.000 1.515 30 N HN 0.167 nan 8.380 nan 0.000 0.567 31 Q N 1.157 120.898 119.800 -0.097 0.000 2.112 31 Q HA -0.155 4.186 4.340 0.000 0.000 0.206 31 Q C 1.705 177.661 176.000 -0.073 0.000 0.987 31 Q CA 2.539 58.294 55.803 -0.081 0.000 0.858 31 Q CB -0.866 27.838 28.738 -0.057 0.000 0.905 31 Q HN 0.709 nan 8.270 nan 0.000 0.420 32 S N 0.712 116.374 115.700 -0.064 0.000 2.365 32 S HA -0.088 4.382 4.470 0.000 0.000 0.225 32 S C 1.274 175.822 174.600 -0.086 0.000 1.039 32 S CA 0.809 58.971 58.200 -0.064 0.000 1.033 32 S CB -0.220 62.950 63.200 -0.050 0.000 0.887 32 S HN 0.732 nan 8.310 nan 0.000 0.447 33 S N 1.162 116.807 115.700 -0.092 0.000 2.572 33 S HA 0.090 4.561 4.470 0.000 0.000 0.279 33 S C 1.230 175.711 174.600 -0.198 0.000 1.341 33 S CA -0.388 57.736 58.200 -0.127 0.000 1.043 33 S CB 0.936 64.082 63.200 -0.089 0.000 0.887 33 S HN 0.453 nan 8.310 nan 0.000 0.516 34 K N 1.521 121.723 120.400 -0.330 0.000 2.127 34 K HA -0.149 4.172 4.320 0.000 0.000 0.208 34 K C 0.334 176.587 176.600 -0.578 0.000 1.047 34 K CA 1.785 57.751 56.287 -0.534 0.000 0.927 34 K CB -0.166 31.839 32.500 -0.825 0.000 0.716 34 K HN 0.712 nan 8.250 nan 0.000 0.450 35 F N -0.010 119.796 119.950 -0.240 0.000 2.708 35 F HA 0.235 4.763 4.527 0.000 0.000 0.300 35 F C 0.965 176.751 175.800 -0.022 0.000 1.118 35 F CA 0.049 57.910 58.000 -0.231 0.000 1.307 35 F CB 1.119 39.749 39.000 -0.617 0.000 0.986 35 F HN 0.072 nan 8.300 nan 0.000 0.522 36 K N 0.014 120.443 120.400 0.049 0.000 3.341 36 K HA -0.270 4.050 4.320 0.000 0.000 0.305 36 K C -0.715 175.703 176.600 -0.303 0.000 1.270 36 K CA 1.874 58.125 56.287 -0.061 0.000 0.897 36 K CB -3.014 29.480 32.500 -0.009 0.000 1.264 36 K HN 0.697 nan 8.250 nan 0.000 0.468 37 H N -1.813 117.287 119.070 0.050 0.000 3.046 37 H HA 0.658 5.214 4.556 0.000 0.000 0.363 37 H C -0.465 174.942 175.328 0.133 0.000 1.203 37 H CA -0.419 55.712 56.048 0.138 0.000 1.169 37 H CB 1.633 31.574 29.762 0.299 0.000 1.851 37 H HN 0.407 nan 8.280 nan 0.000 0.546 38 R N 3.208 123.856 120.500 0.248 0.000 2.387 38 R HA 0.445 4.786 4.340 0.000 0.000 0.314 38 R C -1.233 175.212 176.300 0.241 0.000 0.958 38 R CA -0.661 55.558 56.100 0.198 0.000 0.846 38 R CB 0.855 31.220 30.300 0.108 0.000 1.147 38 R HN 0.599 nan 8.270 nan 0.000 0.447 39 L N 4.498 125.878 121.223 0.262 0.000 2.349 39 L HA 0.422 4.762 4.340 0.000 0.000 0.275 39 L C 0.515 177.479 176.870 0.155 0.000 1.115 39 L CA -0.343 54.624 54.840 0.213 0.000 0.820 39 L CB 0.814 43.006 42.059 0.222 0.000 1.135 39 L HN 0.489 nan 8.230 nan 0.000 0.445 40 R N 4.262 124.844 120.500 0.136 0.000 2.513 40 R HA 0.605 4.945 4.340 0.000 0.000 0.301 40 R C -1.279 175.095 176.300 0.123 0.000 0.968 40 R CA -0.738 55.434 56.100 0.121 0.000 0.872 40 R CB 2.110 32.479 30.300 0.115 0.000 1.177 40 R HN 0.527 nan 8.270 nan 0.000 0.444 41 L N 2.139 123.435 121.223 0.121 0.000 2.341 41 L HA 0.572 4.912 4.340 0.000 0.000 0.278 41 L C -0.203 176.738 176.870 0.119 0.000 1.005 41 L CA -0.533 54.386 54.840 0.131 0.000 0.818 41 L CB 2.302 44.445 42.059 0.140 0.000 1.259 41 L HN 0.485 nan 8.230 nan 0.000 0.418 42 T N 2.175 116.807 114.554 0.131 0.000 2.928 42 T HA 0.366 4.716 4.350 0.000 0.000 0.296 42 T C -0.970 173.814 174.700 0.141 0.000 1.000 42 T CA -0.421 61.713 62.100 0.058 0.000 0.989 42 T CB 1.479 70.319 68.868 -0.047 0.000 1.005 42 T HN 0.250 nan 8.240 nan 0.000 0.442 43 F N 3.877 123.804 119.950 -0.039 0.000 2.410 43 F HA 0.685 5.212 4.527 0.001 0.000 0.349 43 F C -1.429 174.331 175.800 -0.067 0.000 1.117 43 F CA -0.796 57.240 58.000 0.060 0.000 1.104 43 F CB 0.491 39.588 39.000 0.162 0.000 1.122 43 F HN 0.508 nan 8.300 nan 0.000 0.483 44 Y N 4.027 123.979 120.300 -0.581 0.000 2.462 44 Y HA 0.672 5.222 4.550 0.001 0.000 0.346 44 Y C -1.013 174.555 175.900 -0.553 0.000 0.976 44 Y CA -1.015 56.822 58.100 -0.439 0.000 1.044 44 Y CB 2.298 40.624 38.460 -0.224 0.000 1.230 44 Y HN 0.343 nan 8.280 nan 0.000 0.455 45 V N 2.711 122.590 119.914 -0.058 0.000 2.525 45 V HA 0.414 4.534 4.120 0.000 0.000 0.299 45 V C -0.577 175.589 176.094 0.121 0.000 1.034 45 V CA -0.820 61.503 62.300 0.038 0.000 0.863 45 V CB 1.885 33.783 31.823 0.125 0.000 0.999 45 V HN 0.828 nan 8.190 nan 0.000 0.423 46 T N 4.520 119.125 114.554 0.085 0.000 2.875 46 T HA 0.715 5.065 4.350 0.000 0.000 0.284 46 T C -0.579 174.171 174.700 0.084 0.000 0.995 46 T CA -0.460 61.673 62.100 0.056 0.000 1.060 46 T CB 1.589 70.444 68.868 -0.022 0.000 0.967 46 T HN 0.654 nan 8.240 nan 0.000 0.476 47 Q N 1.339 121.177 119.800 0.064 0.000 2.438 47 Q HA 0.297 4.638 4.340 0.000 0.000 0.272 47 Q C -1.093 174.916 176.000 0.016 0.000 0.994 47 Q CA -0.699 55.133 55.803 0.048 0.000 0.887 47 Q CB 1.504 30.290 28.738 0.081 0.000 1.432 47 Q HN 0.591 nan 8.270 nan 0.000 0.392 48 K N 1.230 121.630 120.400 0.001 0.000 2.543 48 K HA -0.081 4.239 4.320 0.000 0.000 0.279 48 K C 0.167 176.774 176.600 0.012 0.000 1.001 48 K CA 1.162 57.452 56.287 0.004 0.000 1.088 48 K CB 0.421 32.922 32.500 0.002 0.000 0.863 48 K HN 0.788 nan 8.250 nan 0.000 0.488 49 T N 3.208 117.778 114.554 0.026 0.000 2.803 49 T HA -0.230 4.120 4.350 0.000 0.000 0.269 49 T C 1.609 176.346 174.700 0.061 0.000 1.052 49 T CA 1.557 63.682 62.100 0.041 0.000 1.136 49 T CB -0.117 68.779 68.868 0.046 0.000 0.864 49 T HN 0.721 nan 8.240 nan 0.000 0.467 50 Q N 0.877 120.716 119.800 0.065 0.000 2.268 50 Q HA -0.155 4.185 4.340 0.000 0.000 0.210 50 Q C 1.359 177.449 176.000 0.149 0.000 0.988 50 Q CA 1.353 57.219 55.803 0.104 0.000 0.883 50 Q CB 0.009 28.798 28.738 0.085 0.000 0.911 50 Q HN 0.435 nan 8.270 nan 0.000 0.430 51 R N -0.374 120.142 120.500 0.027 0.000 2.696 51 R HA 0.197 4.537 4.340 0.000 0.000 0.355 51 R C 1.310 177.406 176.300 -0.339 0.000 1.138 51 R CA -0.263 55.710 56.100 -0.212 0.000 1.059 51 R CB 0.292 30.424 30.300 -0.280 0.000 1.380 51 R HN 0.139 nan 8.270 nan 0.000 0.578 52 R N 1.418 121.877 120.500 -0.068 0.000 2.127 52 R HA -0.148 4.192 4.340 0.000 0.000 0.238 52 R C 1.700 178.000 176.300 -0.001 0.000 1.134 52 R CA 1.744 57.840 56.100 -0.007 0.000 0.975 52 R CB -0.042 30.305 30.300 0.078 0.000 0.865 52 R HN 0.487 nan 8.270 nan 0.000 0.447 53 W N -0.394 120.966 121.300 0.101 0.000 2.350 53 W HA -0.238 4.421 4.660 -0.000 0.000 0.289 53 W C 1.409 177.985 176.519 0.094 0.000 1.215 53 W CA 0.227 57.621 57.345 0.082 0.000 1.236 53 W CB -1.226 28.277 29.460 0.072 0.000 1.130 53 W HN 0.023 nan 8.180 nan 0.000 0.541 54 F N 2.080 121.514 119.950 -0.860 0.000 2.146 54 F HA -0.095 4.433 4.527 0.001 0.000 0.298 54 F C 2.459 178.055 175.800 -0.340 0.000 1.096 54 F CA 1.981 59.521 58.000 -0.767 0.000 1.275 54 F CB -0.598 37.745 39.000 -1.095 0.000 1.008 54 F HN -0.267 nan 8.300 nan 0.000 0.480 55 L N -0.350 120.770 121.223 -0.172 0.000 2.056 55 L HA -0.203 4.138 4.340 0.000 0.000 0.207 55 L C 2.145 178.964 176.870 -0.085 0.000 1.078 55 L CA 1.265 56.033 54.840 -0.119 0.000 0.749 55 L CB -1.006 41.070 42.059 0.028 0.000 0.901 55 L HN 0.042 nan 8.230 nan 0.000 0.433 56 D N 0.760 121.154 120.400 -0.010 0.000 2.133 56 D HA -0.189 4.451 4.640 0.000 0.000 0.195 56 D C 2.169 178.454 176.300 -0.025 0.000 0.997 56 D CA 1.326 55.346 54.000 0.033 0.000 0.840 56 D CB -0.129 40.731 40.800 0.099 0.000 0.947 56 D HN 0.319 nan 8.370 nan 0.000 0.452 57 K N -0.052 120.307 120.400 -0.069 0.000 2.097 57 K HA -0.121 4.200 4.320 0.000 0.000 0.206 57 K C 2.072 178.542 176.600 -0.216 0.000 1.049 57 K CA 0.348 56.565 56.287 -0.117 0.000 0.933 57 K CB -0.124 32.305 32.500 -0.118 0.000 0.717 57 K HN 0.036 nan 8.250 nan 0.000 0.442 58 L N 0.851 121.870 121.223 -0.340 0.000 2.012 58 L HA -0.195 4.146 4.340 0.000 0.000 0.210 58 L C 2.242 178.909 176.870 -0.339 0.000 1.073 58 L CA 1.420 56.000 54.840 -0.433 0.000 0.748 58 L CB -0.656 40.982 42.059 -0.702 0.000 0.891 58 L HN -0.055 nan 8.230 nan 0.000 0.431 59 V N -0.477 119.342 119.914 -0.159 0.000 2.282 59 V HA -0.358 3.762 4.120 0.000 0.000 0.249 59 V C 2.335 178.423 176.094 -0.010 0.000 1.057 59 V CA 2.052 64.377 62.300 0.042 0.000 1.032 59 V CB -0.589 31.309 31.823 0.124 0.000 0.645 59 V HN 0.484 nan 8.190 nan 0.000 0.447 60 D N -0.284 120.089 120.400 -0.044 0.000 2.087 60 D HA -0.193 4.448 4.640 0.000 0.000 0.192 60 D C 2.212 178.459 176.300 -0.089 0.000 0.993 60 D CA 1.817 55.787 54.000 -0.051 0.000 0.828 60 D CB -0.052 40.715 40.800 -0.055 0.000 0.968 60 D HN 0.596 nan 8.370 nan 0.000 0.448 61 E N -0.005 120.095 120.200 -0.167 0.000 2.204 61 E HA -0.058 4.292 4.350 0.000 0.000 0.194 61 E C 2.211 178.692 176.600 -0.199 0.000 0.989 61 E CA 0.397 56.628 56.400 -0.281 0.000 0.824 61 E CB 0.200 29.611 29.700 -0.482 0.000 0.756 61 E HN 0.365 nan 8.360 nan 0.000 0.477 62 I N -0.533 119.955 120.570 -0.136 0.000 2.852 62 I HA 0.050 4.221 4.170 0.000 0.000 0.264 62 I C 1.427 177.623 176.117 0.131 0.000 1.179 62 I CA 0.541 61.807 61.300 -0.058 0.000 1.480 62 I CB 0.112 37.928 38.000 -0.307 0.000 1.111 62 I HN 0.244 nan 8.210 nan 0.000 0.441 63 G N 1.911 110.749 108.800 0.063 0.000 2.147 63 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 63 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 63 G C -0.053 174.901 174.900 0.090 0.000 1.005 63 G CA 0.360 45.505 45.100 0.075 0.000 0.713 63 G HN 0.311 nan 8.290 nan 0.000 0.515 64 V N -1.860 118.121 119.914 0.110 0.000 3.307 64 V HA 0.822 4.942 4.120 0.000 0.000 0.283 64 V C 0.625 176.824 176.094 0.175 0.000 1.618 64 V CA 1.201 63.572 62.300 0.119 0.000 1.052 64 V CB 1.643 33.530 31.823 0.107 0.000 1.200 64 V HN 2.449 nan 8.190 nan 0.000 0.468 65 G N 1.896 110.762 108.800 0.109 0.000 2.685 65 G HA2 0.161 4.121 3.960 0.000 0.000 0.387 65 G HA3 0.161 4.121 3.960 0.000 0.000 0.387 65 G C -1.284 173.660 174.900 0.073 0.000 1.324 65 G CA 0.597 45.686 45.100 -0.018 0.000 0.878 65 G HN 2.439 nan 8.290 nan 0.000 0.527 66 Y N -3.497 116.635 120.300 -0.280 0.000 2.638 66 Y HA 0.757 5.308 4.550 0.000 0.000 0.335 66 Y C -0.564 175.269 175.900 -0.112 0.000 1.155 66 Y CA -1.441 56.590 58.100 -0.116 0.000 1.046 66 Y CB 1.239 39.644 38.460 -0.092 0.000 1.303 66 Y HN 0.885 nan 8.280 nan 0.000 0.460 67 V N 3.371 123.294 119.914 0.015 0.000 2.495 67 V HA 0.620 4.740 4.120 0.000 0.000 0.298 67 V C -0.487 175.657 176.094 0.084 0.000 1.031 67 V CA -0.838 61.443 62.300 -0.032 0.000 0.871 67 V CB 1.476 33.343 31.823 0.073 0.000 0.988 67 V HN 0.903 nan 8.190 nan 0.000 0.432 68 R N 1.823 122.342 120.500 0.031 0.000 2.711 68 R HA 0.725 5.066 4.340 0.000 0.000 0.284 68 R C -1.595 174.757 176.300 0.087 0.000 0.968 68 R CA -0.824 55.357 56.100 0.134 0.000 0.924 68 R CB 2.094 32.513 30.300 0.198 0.000 1.162 68 R HN 0.475 nan 8.270 nan 0.000 0.465 69 D N 1.371 121.824 120.400 0.087 0.000 2.192 69 D HA 0.470 5.110 4.640 0.000 0.000 0.246 69 D C -0.658 175.678 176.300 0.060 0.000 1.042 69 D CA -0.026 54.014 54.000 0.065 0.000 0.847 69 D CB 1.898 42.734 40.800 0.061 0.000 1.186 69 D HN 0.796 nan 8.370 nan 0.000 0.461 70 S N 0.703 116.430 115.700 0.045 0.000 2.511 70 S HA 0.605 5.076 4.470 0.000 0.000 0.233 70 S C 0.671 175.286 174.600 0.024 0.000 1.104 70 S CA -0.008 58.214 58.200 0.036 0.000 1.129 70 S CB 0.721 63.942 63.200 0.036 0.000 1.159 70 S HN 0.679 nan 8.310 nan 0.000 0.451 71 G N 2.057 110.871 108.800 0.024 0.000 2.514 71 G HA2 -0.140 3.820 3.960 0.000 0.000 0.265 71 G HA3 -0.140 3.820 3.960 0.000 0.000 0.265 71 G C 1.180 176.092 174.900 0.021 0.000 1.150 71 G CA 1.039 46.150 45.100 0.018 0.000 0.959 71 G HN 2.104 nan 8.290 nan 0.000 0.556 72 S N -0.550 115.159 115.700 0.016 0.000 2.577 72 S HA 0.602 5.073 4.470 0.000 0.000 0.219 72 S C 0.385 174.996 174.600 0.018 0.000 0.962 72 S CA 0.815 59.026 58.200 0.018 0.000 0.921 72 S CB 0.487 63.695 63.200 0.014 0.000 0.789 72 S HN 1.369 nan 8.310 nan 0.000 0.497 73 V N 1.077 121.001 119.914 0.017 0.000 2.876 73 V HA 0.649 4.769 4.120 0.000 0.000 0.312 73 V C -0.268 175.840 176.094 0.024 0.000 1.085 73 V CA -0.596 61.713 62.300 0.014 0.000 0.945 73 V CB 2.208 34.031 31.823 0.000 0.000 1.017 73 V HN 0.378 nan 8.190 nan 0.000 0.428 74 S N 2.096 117.814 115.700 0.029 0.000 2.715 74 S HA 0.769 5.240 4.470 0.000 0.000 0.307 74 S C -1.147 173.480 174.600 0.044 0.000 1.119 74 S CA -0.826 57.398 58.200 0.040 0.000 0.937 74 S CB 2.000 65.227 63.200 0.045 0.000 1.150 74 S HN 0.722 nan 8.310 nan 0.000 0.521 75 Q N 0.405 120.233 119.800 0.047 0.000 2.295 75 Q HA 0.274 4.615 4.340 0.000 0.000 0.268 75 Q C -2.031 173.965 176.000 -0.007 0.000 1.010 75 Q CA -0.540 55.302 55.803 0.065 0.000 0.856 75 Q CB 2.349 31.165 28.738 0.129 0.000 1.349 75 Q HN 0.719 nan 8.270 nan 0.000 0.412 76 Y N 2.560 122.802 120.300 -0.097 0.000 2.377 76 Y HA 0.447 4.997 4.550 0.000 0.000 0.330 76 Y C -1.037 174.673 175.900 -0.316 0.000 1.108 76 Y CA 0.028 58.008 58.100 -0.199 0.000 1.308 76 Y CB 0.710 39.098 38.460 -0.119 0.000 1.216 76 Y HN 0.348 nan 8.280 nan 0.000 0.518 77 V N 7.847 127.009 119.914 -1.254 0.000 2.656 77 V HA 0.449 4.569 4.120 0.000 0.000 0.307 77 V C -1.298 174.177 176.094 -1.032 0.000 1.051 77 V CA -0.934 60.666 62.300 -1.167 0.000 0.893 77 V CB 1.599 32.706 31.823 -1.193 0.000 0.999 77 V HN 0.666 nan 8.190 nan 0.000 0.426 78 L N 4.299 125.206 121.223 -0.528 0.000 2.406 78 L HA 0.758 5.098 4.340 0.000 0.000 0.272 78 L C 0.368 177.217 176.870 -0.035 0.000 0.980 78 L CA 0.637 55.363 54.840 -0.189 0.000 0.831 78 L CB 2.223 44.289 42.059 0.012 0.000 1.253 78 L HN 0.752 nan 8.230 nan 0.000 0.406 79 S N 0.949 116.655 115.700 0.011 0.000 2.820 79 S HA 0.307 4.777 4.470 0.000 0.000 0.265 79 S C -0.106 174.536 174.600 0.069 0.000 1.043 79 S CA -0.485 57.742 58.200 0.045 0.000 1.245 79 S CB -0.254 62.961 63.200 0.025 0.000 1.187 79 S HN 0.647 nan 8.310 nan 0.000 0.673 80 E N 1.735 121.976 120.200 0.067 0.000 2.366 80 E HA 0.262 4.612 4.350 0.000 0.000 0.266 80 E C 0.794 177.450 176.600 0.094 0.000 1.015 80 E CA -0.114 56.328 56.400 0.070 0.000 0.906 80 E CB 1.093 30.830 29.700 0.062 0.000 0.979 80 E HN 0.315 nan 8.360 nan 0.000 0.443 81 I N 3.616 124.241 120.570 0.093 0.000 2.163 81 I HA -0.369 3.801 4.170 0.000 0.000 0.243 81 I C 2.516 178.714 176.117 0.135 0.000 1.085 81 I CA 2.282 63.650 61.300 0.113 0.000 1.347 81 I CB -0.144 37.913 38.000 0.095 0.000 1.044 81 I HN 0.618 nan 8.210 nan 0.000 0.408 82 K N 1.220 121.684 120.400 0.107 0.000 1.978 82 K HA -0.172 4.149 4.320 0.000 0.000 0.214 82 K C 0.007 176.706 176.600 0.164 0.000 1.049 82 K CA 2.138 58.493 56.287 0.113 0.000 0.939 82 K CB -2.569 29.977 32.500 0.077 0.000 0.721 82 K HN 0.382 nan 8.250 nan 0.000 0.441 83 P HA -0.121 nan 4.420 nan 0.000 0.216 83 P C 1.568 179.001 177.300 0.221 0.000 1.150 83 P CA 0.838 64.042 63.100 0.174 0.000 0.837 83 P CB -0.035 31.747 31.700 0.136 0.000 0.786 84 L N -0.913 120.427 121.223 0.196 0.000 1.989 84 L HA -0.207 4.133 4.340 0.000 0.000 0.211 84 L C 2.496 179.495 176.870 0.216 0.000 1.071 84 L CA 1.972 56.941 54.840 0.214 0.000 0.749 84 L CB -1.563 40.605 42.059 0.182 0.000 0.890 84 L HN 0.083 nan 8.230 nan 0.000 0.431 85 H N -0.675 118.468 119.070 0.122 0.000 2.290 85 H HA -0.227 4.330 4.556 0.000 0.000 0.298 85 H C 2.108 177.493 175.328 0.095 0.000 1.087 85 H CA 2.184 58.286 56.048 0.091 0.000 1.291 85 H CB -0.069 29.738 29.762 0.075 0.000 1.369 85 H HN 0.462 nan 8.280 nan 0.000 0.492 86 N N 0.137 118.976 118.700 0.232 0.000 2.069 86 N HA -0.204 4.537 4.740 0.000 0.000 0.191 86 N C 2.015 177.643 175.510 0.196 0.000 1.031 86 N CA 1.725 54.891 53.050 0.193 0.000 0.852 86 N CB -0.729 37.890 38.487 0.220 0.000 1.018 86 N HN 0.310 nan 8.380 nan 0.000 0.423 87 F N 0.665 120.682 119.950 0.112 0.000 2.113 87 F HA 0.042 4.569 4.527 0.000 0.000 0.297 87 F C 1.930 177.692 175.800 -0.062 0.000 1.103 87 F CA 1.123 59.167 58.000 0.074 0.000 1.248 87 F CB -0.437 38.530 39.000 -0.056 0.000 0.999 87 F HN 0.069 nan 8.300 nan 0.000 0.475 88 L N -0.089 120.948 121.223 -0.310 0.000 2.056 88 L HA -0.205 4.135 4.340 0.000 0.000 0.207 88 L C 2.719 179.384 176.870 -0.341 0.000 1.078 88 L CA 1.898 56.486 54.840 -0.422 0.000 0.749 88 L CB -1.130 40.822 42.059 -0.179 0.000 0.901 88 L HN 0.360 nan 8.230 nan 0.000 0.433 89 T N -1.849 112.531 114.554 -0.289 0.000 2.881 89 T HA -0.225 4.125 4.350 0.000 0.000 0.270 89 T C 1.708 176.301 174.700 -0.178 0.000 1.068 89 T CA 1.398 63.350 62.100 -0.247 0.000 1.131 89 T CB -0.060 68.641 68.868 -0.277 0.000 0.871 89 T HN 0.415 nan 8.240 nan 0.000 0.479 90 Q N -0.431 119.284 119.800 -0.142 0.000 2.187 90 Q HA 0.148 4.488 4.340 0.000 0.000 0.199 90 Q C 2.201 178.158 176.000 -0.072 0.000 0.957 90 Q CA 0.878 56.657 55.803 -0.040 0.000 0.857 90 Q CB -0.156 28.654 28.738 0.120 0.000 0.929 90 Q HN 0.408 nan 8.270 nan 0.000 0.453 91 L N 1.288 122.328 121.223 -0.306 0.000 2.131 91 L HA -0.171 4.169 4.340 0.000 0.000 0.206 91 L C 2.378 179.163 176.870 -0.142 0.000 1.087 91 L CA 1.824 56.502 54.840 -0.271 0.000 0.767 91 L CB -0.403 41.256 42.059 -0.665 0.000 0.917 91 L HN 0.175 nan 8.230 nan 0.000 0.441 92 Q N 0.130 119.799 119.800 -0.219 0.000 2.135 92 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 92 Q C -0.738 175.120 176.000 -0.236 0.000 0.981 92 Q CA 1.985 57.674 55.803 -0.189 0.000 0.856 92 Q CB -2.153 26.480 28.738 -0.177 0.000 0.902 92 Q HN 0.305 nan 8.270 nan 0.000 0.425 93 P HA -0.102 nan 4.420 nan 0.000 0.219 93 P C 0.204 177.176 177.300 -0.548 0.000 1.146 93 P CA 1.126 63.880 63.100 -0.578 0.000 0.808 93 P CB -0.098 31.040 31.700 -0.938 0.000 0.779 94 F N -2.020 117.886 119.950 -0.073 0.000 2.714 94 F HA 0.176 4.703 4.527 0.000 0.000 0.294 94 F C 1.272 177.037 175.800 -0.059 0.000 1.120 94 F CA -0.339 57.625 58.000 -0.061 0.000 1.398 94 F CB -0.871 38.089 39.000 -0.066 0.000 1.120 94 F HN -0.248 nan 8.300 nan 0.000 0.589 95 L N 1.142 122.398 121.223 0.054 0.000 2.456 95 L HA 0.050 4.390 4.340 0.000 0.000 0.272 95 L C 1.144 178.017 176.870 0.004 0.000 1.189 95 L CA 0.324 55.179 54.840 0.026 0.000 0.846 95 L CB 0.830 42.890 42.059 0.001 0.000 1.111 95 L HN 0.128 nan 8.230 nan 0.000 0.475 96 K N 2.257 122.660 120.400 0.005 0.000 2.324 96 K HA 0.189 4.509 4.320 0.000 0.000 0.222 96 K C 1.661 178.254 176.600 -0.011 0.000 1.107 96 K CA 0.209 56.492 56.287 -0.006 0.000 0.873 96 K CB 0.064 32.560 32.500 -0.005 0.000 1.270 96 K HN 0.422 nan 8.250 nan 0.000 0.456 97 L N 1.386 122.603 121.223 -0.010 0.000 2.156 97 L HA -0.069 4.271 4.340 0.000 0.000 0.208 97 L C 1.466 178.334 176.870 -0.003 0.000 1.095 97 L CA 1.279 56.112 54.840 -0.012 0.000 0.770 97 L CB -0.145 41.903 42.059 -0.018 0.000 0.914 97 L HN 0.092 nan 8.230 nan 0.000 0.439 98 K N -0.537 119.868 120.400 0.008 0.000 2.440 98 K HA 0.049 4.369 4.320 0.000 0.000 0.206 98 K C 1.473 178.081 176.600 0.013 0.000 1.025 98 K CA -0.143 56.157 56.287 0.022 0.000 1.135 98 K CB 0.552 33.085 32.500 0.054 0.000 0.856 98 K HN 0.192 nan 8.250 nan 0.000 0.502 99 Q N 1.272 121.067 119.800 -0.009 0.000 2.084 99 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 99 Q C 1.844 177.821 176.000 -0.038 0.000 0.978 99 Q CA 1.350 57.134 55.803 -0.032 0.000 0.844 99 Q CB 0.302 29.012 28.738 -0.046 0.000 0.898 99 Q HN -0.036 nan 8.270 nan 0.000 0.426 100 K N 0.527 120.908 120.400 -0.032 0.000 2.057 100 K HA -0.155 4.165 4.320 0.000 0.000 0.206 100 K C 2.019 178.603 176.600 -0.028 0.000 1.050 100 K CA 1.514 57.778 56.287 -0.039 0.000 0.935 100 K CB -0.097 32.382 32.500 -0.034 0.000 0.715 100 K HN 0.250 nan 8.250 nan 0.000 0.439 101 Q N -0.101 119.698 119.800 -0.002 0.000 2.096 101 Q HA -0.069 4.271 4.340 0.000 0.000 0.204 101 Q C 2.013 178.028 176.000 0.026 0.000 0.982 101 Q CA 1.979 57.795 55.803 0.023 0.000 0.850 101 Q CB -0.384 28.383 28.738 0.048 0.000 0.901 101 Q HN 0.353 nan 8.270 nan 0.000 0.422 102 A N 0.676 123.505 122.820 0.015 0.000 1.902 102 A HA -0.247 4.074 4.320 0.000 0.000 0.217 102 A C 1.741 179.304 177.584 -0.035 0.000 1.181 102 A CA 1.856 53.894 52.037 0.001 0.000 0.623 102 A CB -0.751 18.232 19.000 -0.029 0.000 0.818 102 A HN 0.476 nan 8.150 nan 0.000 0.443 103 N N -0.330 118.335 118.700 -0.058 0.000 2.142 103 N HA -0.041 4.700 4.740 0.000 0.000 0.186 103 N C 1.619 177.069 175.510 -0.100 0.000 1.023 103 N CA 1.147 54.144 53.050 -0.089 0.000 0.852 103 N CB -0.263 38.163 38.487 -0.103 0.000 0.998 103 N HN 0.428 nan 8.380 nan 0.000 0.424 104 L N 0.325 121.497 121.223 -0.084 0.000 2.046 104 L HA -0.152 4.188 4.340 0.000 0.000 0.208 104 L C 2.170 179.034 176.870 -0.008 0.000 1.077 104 L CA 0.793 55.578 54.840 -0.091 0.000 0.747 104 L CB -0.420 41.617 42.059 -0.038 0.000 0.896 104 L HN 0.079 nan 8.230 nan 0.000 0.432 105 V N -0.440 119.494 119.914 0.034 0.000 2.295 105 V HA -0.273 3.847 4.120 0.000 0.000 0.246 105 V C 2.404 178.552 176.094 0.090 0.000 1.049 105 V CA 1.315 63.666 62.300 0.085 0.000 1.024 105 V CB -0.326 31.556 31.823 0.098 0.000 0.648 105 V HN 0.249 nan 8.190 nan 0.000 0.447 106 L N 0.670 121.915 121.223 0.037 0.000 2.079 106 L HA -0.175 4.166 4.340 0.000 0.000 0.210 106 L C 2.732 179.654 176.870 0.086 0.000 1.081 106 L CA 2.564 57.434 54.840 0.050 0.000 0.752 106 L CB -1.459 40.564 42.059 -0.059 0.000 0.896 106 L HN 0.464 nan 8.230 nan 0.000 0.433 107 K N -0.207 120.186 120.400 -0.011 0.000 2.025 107 K HA -0.079 4.241 4.320 0.000 0.000 0.207 107 K C 2.049 178.718 176.600 0.116 0.000 1.049 107 K CA 1.775 58.018 56.287 -0.073 0.000 0.933 107 K CB -1.121 31.140 32.500 -0.399 0.000 0.714 107 K HN 0.363 nan 8.250 nan 0.000 0.438 108 I N 0.465 121.161 120.570 0.210 0.000 2.208 108 I HA -0.246 3.924 4.170 0.000 0.000 0.245 108 I C 2.523 178.789 176.117 0.248 0.000 1.097 108 I CA 1.401 62.914 61.300 0.356 0.000 1.363 108 I CB -0.227 37.950 38.000 0.294 0.000 1.051 108 I HN 0.258 nan 8.210 nan 0.000 0.413 109 I N 0.506 121.198 120.570 0.204 0.000 2.226 109 I HA -0.273 3.898 4.170 0.000 0.000 0.245 109 I C 2.251 178.446 176.117 0.129 0.000 1.100 109 I CA 1.552 62.959 61.300 0.178 0.000 1.374 109 I CB -0.334 37.810 38.000 0.241 0.000 1.057 109 I HN 0.247 nan 8.210 nan 0.000 0.413 110 E N -0.033 120.250 120.200 0.139 0.000 2.274 110 E HA -0.230 4.120 4.350 0.000 0.000 0.194 110 E C 1.744 178.415 176.600 0.119 0.000 0.996 110 E CA 0.596 57.048 56.400 0.088 0.000 0.840 110 E CB 0.050 29.809 29.700 0.098 0.000 0.772 110 E HN 0.326 nan 8.360 nan 0.000 0.491 111 Q N -0.088 119.827 119.800 0.192 0.000 2.282 111 Q HA 0.098 4.439 4.340 0.000 0.000 0.206 111 Q C 1.391 177.489 176.000 0.164 0.000 0.878 111 Q CA -0.053 55.879 55.803 0.215 0.000 0.944 111 Q CB 0.331 29.306 28.738 0.396 0.000 1.100 111 Q HN 0.146 nan 8.270 nan 0.000 0.509 112 L N 0.692 122.005 121.223 0.150 0.000 1.989 112 L HA -0.090 4.251 4.340 0.000 0.000 0.211 112 L C -1.007 175.939 176.870 0.127 0.000 1.071 112 L CA 2.071 56.998 54.840 0.144 0.000 0.749 112 L CB -1.079 41.058 42.059 0.130 0.000 0.890 112 L HN 0.166 nan 8.230 nan 0.000 0.431 113 P HA -0.239 nan 4.420 nan 0.000 0.215 113 P C 2.042 179.397 177.300 0.091 0.000 1.163 113 P CA 2.203 65.350 63.100 0.078 0.000 0.894 113 P CB -0.153 31.581 31.700 0.056 0.000 0.791 114 S N -0.981 114.775 115.700 0.093 0.000 2.368 114 S HA -0.167 4.304 4.470 0.000 0.000 0.225 114 S C 2.015 176.686 174.600 0.118 0.000 1.030 114 S CA 1.431 59.686 58.200 0.092 0.000 0.999 114 S CB -1.174 62.074 63.200 0.081 0.000 0.844 114 S HN 0.091 nan 8.310 nan 0.000 0.459 115 A N 1.325 124.226 122.820 0.134 0.000 1.978 115 A HA -0.131 4.190 4.320 0.000 0.000 0.220 115 A C 2.146 179.930 177.584 0.333 0.000 1.170 115 A CA 1.757 53.907 52.037 0.187 0.000 0.636 115 A CB -0.578 18.538 19.000 0.193 0.000 0.810 115 A HN 0.683 nan 8.150 nan 0.000 0.448 116 K N -0.748 119.817 120.400 0.274 0.000 2.148 116 K HA -0.051 4.269 4.320 0.000 0.000 0.204 116 K C 2.365 179.118 176.600 0.255 0.000 1.050 116 K CA 1.320 57.760 56.287 0.255 0.000 0.942 116 K CB -0.207 32.353 32.500 0.100 0.000 0.724 116 K HN 0.647 nan 8.250 nan 0.000 0.446 117 E N 1.280 121.597 120.200 0.194 0.000 2.028 117 E HA -0.061 4.289 4.350 0.000 0.000 0.190 117 E C 1.101 177.840 176.600 0.231 0.000 0.984 117 E CA 1.181 57.673 56.400 0.154 0.000 0.800 117 E CB -0.148 29.609 29.700 0.095 0.000 0.758 117 E HN 0.174 nan 8.360 nan 0.000 0.448 118 S N -0.428 115.392 115.700 0.200 0.000 2.509 118 S HA 0.453 4.923 4.470 0.000 0.000 0.297 118 S C -2.067 172.510 174.600 -0.038 0.000 1.118 118 S CA -1.476 56.797 58.200 0.122 0.000 1.074 118 S CB 1.813 65.038 63.200 0.041 0.000 1.038 118 S HN 0.005 nan 8.310 nan 0.000 0.498 119 P HA 0.041 nan 4.420 nan 0.000 0.214 119 P C 1.293 178.397 177.300 -0.327 0.000 1.162 119 P CA 1.900 64.647 63.100 -0.588 0.000 0.879 119 P CB -0.274 31.270 31.700 -0.260 0.000 0.786 120 D N 0.086 120.382 120.400 -0.173 0.000 2.144 120 D HA -0.220 4.421 4.640 0.000 0.000 0.199 120 D C 1.969 178.173 176.300 -0.161 0.000 0.984 120 D CA 1.604 55.521 54.000 -0.139 0.000 0.834 120 D CB -0.945 39.803 40.800 -0.087 0.000 0.955 120 D HN 0.057 nan 8.370 nan 0.000 0.465 121 K N -0.632 119.690 120.400 -0.131 0.000 2.103 121 K HA 0.036 4.356 4.320 0.000 0.000 0.204 121 K C 1.631 178.126 176.600 -0.175 0.000 1.052 121 K CA 0.626 56.833 56.287 -0.134 0.000 0.945 121 K CB -0.850 31.624 32.500 -0.044 0.000 0.722 121 K HN 0.451 nan 8.250 nan 0.000 0.443 122 F N 0.706 120.466 119.950 -0.318 0.000 2.146 122 F HA -0.056 4.471 4.527 0.000 0.000 0.298 122 F C 1.672 177.274 175.800 -0.329 0.000 1.096 122 F CA 1.274 59.084 58.000 -0.317 0.000 1.275 122 F CB -0.239 38.460 39.000 -0.501 0.000 1.008 122 F HN -0.032 nan 8.300 nan 0.000 0.480 123 L N 0.142 121.164 121.223 -0.334 0.000 2.042 123 L HA -0.239 4.101 4.340 0.000 0.000 0.210 123 L C 2.546 179.140 176.870 -0.460 0.000 1.076 123 L CA 1.959 56.569 54.840 -0.384 0.000 0.749 123 L CB -0.718 41.202 42.059 -0.232 0.000 0.893 123 L HN 0.281 nan 8.230 nan 0.000 0.432 124 E N -0.025 119.895 120.200 -0.467 0.000 2.038 124 E HA -0.223 4.128 4.350 0.000 0.000 0.195 124 E C 2.191 178.139 176.600 -1.087 0.000 1.000 124 E CA 1.860 57.881 56.400 -0.633 0.000 0.803 124 E CB 0.040 29.406 29.700 -0.557 0.000 0.750 124 E HN 0.240 nan 8.360 nan 0.000 0.448 125 V N 0.789 120.065 119.914 -1.064 0.000 2.324 125 V HA -0.371 3.749 4.120 0.000 0.000 0.250 125 V C 2.583 178.331 176.094 -0.577 0.000 1.060 125 V CA 1.814 63.547 62.300 -0.945 0.000 1.042 125 V CB -0.609 30.915 31.823 -0.499 0.000 0.650 125 V HN 0.570 nan 8.190 nan 0.000 0.450 126 C N 0.622 119.543 119.300 -0.633 0.000 2.422 126 C HA -0.151 4.309 4.460 0.000 0.000 0.279 126 C C 3.115 177.939 174.990 -0.276 0.000 1.305 126 C CA 1.692 60.426 59.018 -0.473 0.000 1.757 126 C CB -1.348 26.037 27.740 -0.591 0.000 1.962 126 C HN 0.814 nan 8.230 nan 0.000 0.499 127 T N -2.236 112.137 114.554 -0.303 0.000 2.867 127 T HA -0.155 4.196 4.350 0.000 0.000 0.268 127 T C 1.492 176.225 174.700 0.056 0.000 1.057 127 T CA 1.123 63.144 62.100 -0.132 0.000 1.136 127 T CB -0.352 68.440 68.868 -0.126 0.000 0.874 127 T HN 0.577 nan 8.240 nan 0.000 0.466 128 W N 1.390 122.643 121.300 -0.078 0.000 2.402 128 W HA 0.145 4.805 4.660 0.000 0.000 0.286 128 W C 2.372 178.866 176.519 -0.042 0.000 1.221 128 W CA -0.728 56.587 57.345 -0.050 0.000 1.257 128 W CB -1.367 28.069 29.460 -0.041 0.000 1.120 128 W HN 0.178 nan 8.180 nan 0.000 0.551 129 V N 0.773 120.769 119.914 0.136 0.000 2.295 129 V HA -0.280 3.840 4.120 0.000 0.000 0.246 129 V C 2.050 178.175 176.094 0.053 0.000 1.049 129 V CA 2.237 64.579 62.300 0.071 0.000 1.024 129 V CB -0.929 30.893 31.823 -0.001 0.000 0.648 129 V HN -0.040 nan 8.190 nan 0.000 0.447 130 D N -0.089 120.326 120.400 0.026 0.000 2.133 130 D HA -0.229 4.411 4.640 0.000 0.000 0.195 130 D C 2.320 178.643 176.300 0.040 0.000 0.997 130 D CA 1.465 55.477 54.000 0.020 0.000 0.840 130 D CB -0.266 40.535 40.800 0.002 0.000 0.947 130 D HN 0.548 nan 8.370 nan 0.000 0.452 131 Q N -0.217 119.623 119.800 0.067 0.000 2.119 131 Q HA -0.029 4.311 4.340 0.000 0.000 0.201 131 Q C 2.451 178.477 176.000 0.044 0.000 0.972 131 Q CA 0.582 56.420 55.803 0.058 0.000 0.847 131 Q CB 0.066 28.849 28.738 0.076 0.000 0.903 131 Q HN 0.365 nan 8.270 nan 0.000 0.433 132 I N 0.499 121.104 120.570 0.057 0.000 2.179 132 I HA -0.272 3.898 4.170 0.000 0.000 0.242 132 I C 2.404 178.545 176.117 0.041 0.000 1.088 132 I CA 0.962 62.292 61.300 0.050 0.000 1.357 132 I CB -0.423 37.619 38.000 0.070 0.000 1.051 132 I HN 0.171 nan 8.210 nan 0.000 0.409 133 A N 0.851 123.695 122.820 0.039 0.000 1.902 133 A HA -0.166 4.154 4.320 0.000 0.000 0.217 133 A C 2.564 180.159 177.584 0.018 0.000 1.181 133 A CA 1.842 53.896 52.037 0.028 0.000 0.623 133 A CB -0.856 18.159 19.000 0.025 0.000 0.818 133 A HN 0.431 nan 8.150 nan 0.000 0.443 134 A N -0.252 122.579 122.820 0.018 0.000 1.908 134 A HA -0.089 4.231 4.320 0.000 0.000 0.218 134 A C 2.133 179.722 177.584 0.007 0.000 1.181 134 A CA 1.638 53.681 52.037 0.011 0.000 0.627 134 A CB -0.617 18.390 19.000 0.012 0.000 0.818 134 A HN 0.490 nan 8.150 nan 0.000 0.445 135 L N -0.361 120.868 121.223 0.010 0.000 2.156 135 L HA -0.064 4.276 4.340 0.000 0.000 0.208 135 L C 0.654 177.526 176.870 0.004 0.000 1.095 135 L CA 0.090 54.933 54.840 0.005 0.000 0.770 135 L CB -0.590 41.473 42.059 0.007 0.000 0.914 135 L HN 0.285 nan 8.230 nan 0.000 0.439 136 N N 0.133 118.838 118.700 0.008 0.000 2.381 136 N HA 0.006 4.746 4.740 0.000 0.000 0.254 136 N C -0.164 175.343 175.510 -0.005 0.000 1.264 136 N CA -0.115 52.937 53.050 0.004 0.000 0.942 136 N CB 0.321 38.815 38.487 0.011 0.000 1.190 136 N HN -0.069 nan 8.380 nan 0.000 0.495 137 D N -0.188 120.204 120.400 -0.013 0.000 2.934 137 D HA -0.022 4.618 4.640 0.000 0.000 0.237 137 D C -0.079 176.211 176.300 -0.017 0.000 1.158 137 D CA 0.283 54.272 54.000 -0.018 0.000 0.971 137 D CB -0.634 40.150 40.800 -0.026 0.000 1.123 137 D HN 0.178 nan 8.370 nan 0.000 0.467 138 S N 0.414 116.108 115.700 -0.010 0.000 2.533 138 S HA 0.096 4.566 4.470 0.000 0.000 0.282 138 S C 1.147 175.742 174.600 -0.009 0.000 1.304 138 S CA 0.142 58.338 58.200 -0.008 0.000 1.063 138 S CB 0.758 63.959 63.200 0.001 0.000 0.881 138 S HN 0.239 nan 8.310 nan 0.000 0.493 139 K N 1.480 121.873 120.400 -0.012 0.000 2.585 139 K HA 0.083 4.404 4.320 0.000 0.000 0.210 139 K C 0.768 177.363 176.600 -0.008 0.000 1.504 139 K CA 0.436 56.716 56.287 -0.012 0.000 1.029 139 K CB 0.627 33.116 32.500 -0.017 0.000 1.332 139 K HN 0.700 nan 8.250 nan 0.000 0.569 140 T N -1.121 113.429 114.554 -0.007 0.000 3.288 140 T HA 0.266 4.616 4.350 0.000 0.000 0.293 140 T C 0.055 174.758 174.700 0.005 0.000 1.008 140 T CA -0.527 61.571 62.100 -0.003 0.000 0.929 140 T CB 0.180 69.044 68.868 -0.007 0.000 1.152 140 T HN -0.073 nan 8.240 nan 0.000 0.517 141 R N 1.389 121.893 120.500 0.007 0.000 2.537 141 R HA 0.299 4.639 4.340 0.000 0.000 0.280 141 R C 0.620 176.931 176.300 0.018 0.000 1.058 141 R CA 0.143 56.252 56.100 0.015 0.000 1.057 141 R CB 0.514 30.823 30.300 0.014 0.000 0.973 141 R HN 0.305 nan 8.270 nan 0.000 0.438 142 K N 1.166 121.582 120.400 0.027 0.000 2.353 142 K HA 0.116 4.436 4.320 0.000 0.000 0.206 142 K C -0.093 176.529 176.600 0.037 0.000 1.191 142 K CA 0.317 56.622 56.287 0.030 0.000 0.897 142 K CB 0.550 33.071 32.500 0.034 0.000 1.283 142 K HN 0.463 nan 8.250 nan 0.000 0.477 143 T N 3.104 117.689 114.554 0.051 0.000 2.729 143 T HA 0.171 4.521 4.350 0.000 0.000 0.296 143 T C 0.081 174.796 174.700 0.026 0.000 0.928 143 T CA -0.298 61.838 62.100 0.061 0.000 1.045 143 T CB 1.021 69.958 68.868 0.116 0.000 0.902 143 T HN 0.297 nan 8.240 nan 0.000 0.500 144 T N -0.906 113.647 114.554 -0.003 0.000 2.905 144 T HA 0.441 4.791 4.350 0.000 0.000 0.283 144 T C 1.791 176.441 174.700 -0.084 0.000 1.031 144 T CA -0.252 61.828 62.100 -0.034 0.000 1.002 144 T CB 1.281 70.135 68.868 -0.023 0.000 1.200 144 T HN 0.342 nan 8.240 nan 0.000 0.560 145 S N -0.162 115.475 115.700 -0.107 0.000 2.400 145 S HA -0.168 4.302 4.470 0.000 0.000 0.232 145 S C 1.540 176.065 174.600 -0.125 0.000 1.025 145 S CA 1.367 59.471 58.200 -0.159 0.000 0.993 145 S CB -0.879 62.222 63.200 -0.165 0.000 0.808 145 S HN 0.791 nan 8.310 nan 0.000 0.478 146 E N 0.766 120.919 120.200 -0.079 0.000 2.150 146 E HA -0.067 4.283 4.350 0.000 0.000 0.193 146 E C 2.085 178.660 176.600 -0.042 0.000 0.985 146 E CA 1.448 57.816 56.400 -0.054 0.000 0.814 146 E CB -0.416 29.264 29.700 -0.033 0.000 0.752 146 E HN 0.622 nan 8.360 nan 0.000 0.466 147 T N 0.878 115.409 114.554 -0.039 0.000 2.720 147 T HA -0.136 4.214 4.350 0.000 0.000 0.268 147 T C 2.112 176.793 174.700 -0.032 0.000 1.037 147 T CA 1.169 63.265 62.100 -0.006 0.000 1.144 147 T CB -0.189 68.694 68.868 0.024 0.000 0.864 147 T HN -0.003 nan 8.240 nan 0.000 0.444 148 V N 1.195 121.011 119.914 -0.162 0.000 2.427 148 V HA -0.129 3.991 4.120 0.000 0.000 0.248 148 V C 2.588 178.641 176.094 -0.068 0.000 1.051 148 V CA 1.544 63.691 62.300 -0.256 0.000 1.048 148 V CB -0.617 31.016 31.823 -0.317 0.000 0.666 148 V HN 0.335 nan 8.190 nan 0.000 0.456 149 R N 0.199 120.660 120.500 -0.066 0.000 2.073 149 R HA -0.136 4.204 4.340 0.000 0.000 0.234 149 R C 2.366 178.664 176.300 -0.004 0.000 1.134 149 R CA 1.538 57.615 56.100 -0.039 0.000 0.952 149 R CB -0.476 29.793 30.300 -0.051 0.000 0.850 149 R HN 0.495 nan 8.270 nan 0.000 0.433 150 A N 0.260 123.084 122.820 0.006 0.000 2.024 150 A HA -0.108 4.212 4.320 0.000 0.000 0.220 150 A C 2.035 179.645 177.584 0.045 0.000 1.164 150 A CA 1.437 53.488 52.037 0.023 0.000 0.643 150 A CB -0.346 18.669 19.000 0.025 0.000 0.806 150 A HN 0.230 nan 8.150 nan 0.000 0.451 151 V N 0.452 120.410 119.914 0.074 0.000 3.383 151 V HA -0.160 3.960 4.120 0.000 0.000 0.272 151 V C 2.063 178.205 176.094 0.081 0.000 1.181 151 V CA 1.346 63.709 62.300 0.106 0.000 1.171 151 V CB -1.251 30.698 31.823 0.211 0.000 0.800 151 V HN 0.740 nan 8.190 nan 0.000 0.515 152 L N 0.925 122.180 121.223 0.052 0.000 2.749 152 L HA -0.059 4.281 4.340 0.000 0.000 0.245 152 L C 1.688 178.577 176.870 0.031 0.000 1.156 152 L CA 1.167 56.029 54.840 0.037 0.000 0.890 152 L CB -0.797 41.270 42.059 0.014 0.000 1.036 152 L HN 0.443 nan 8.230 nan 0.000 0.441 153 D N -1.917 118.505 120.400 0.036 0.000 2.371 153 D HA -0.126 4.514 4.640 0.000 0.000 0.221 153 D C 1.713 178.030 176.300 0.029 0.000 0.986 153 D CA 0.859 54.876 54.000 0.029 0.000 0.899 153 D CB -0.077 40.740 40.800 0.028 0.000 0.902 153 D HN 0.354 nan 8.370 nan 0.000 0.530 154 S N -0.185 115.538 115.700 0.038 0.000 2.402 154 S HA 0.037 4.507 4.470 0.000 0.000 0.229 154 S C 1.731 176.349 174.600 0.031 0.000 1.021 154 S CA 0.686 58.909 58.200 0.037 0.000 0.974 154 S CB -0.831 62.400 63.200 0.052 0.000 0.800 154 S HN 0.614 nan 8.310 nan 0.000 0.484 155 L N 0.000 121.241 121.223 0.030 0.000 2.949 155 L HA 0.000 4.340 4.340 0.000 0.000 0.249 155 L CA 0.000 54.854 54.840 0.023 0.000 0.813 155 L CB 0.000 42.070 42.059 0.018 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502