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 2z6o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADEATRRVV SEIPVLKTNA GPRDRELWVQ RLKEEYQSLI RYVENNKNAD DATA SEQUENCE NDWFRLESNK EGTRWFGKCW YIHDLLKYEF DIEFDIPITY PTTAPEIAVP DATA SEQUENCE ELDGKTAKMY RGGKICLTDH FKPLWARNVP KFGLAHLMAL GLGPWLAVEI DATA SEQUENCE PDLIQKGVIQ HKEKCN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 A N 0.884 123.736 122.820 0.053 0.000 1.902 2 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 2 A C 1.485 179.137 177.584 0.114 0.000 1.181 2 A CA 2.385 54.481 52.037 0.099 0.000 0.623 2 A CB -0.534 18.585 19.000 0.200 0.000 0.818 2 A HN 0.479 nan 8.150 nan 0.000 0.443 3 D N -0.747 119.704 120.400 0.085 0.000 2.117 3 D HA -0.120 4.519 4.640 -0.003 0.000 0.198 3 D C 1.932 178.272 176.300 0.067 0.000 0.982 3 D CA 1.621 55.664 54.000 0.072 0.000 0.828 3 D CB -0.324 40.503 40.800 0.044 0.000 0.967 3 D HN 0.560 nan 8.370 nan 0.000 0.464 4 E N 0.942 121.174 120.200 0.053 0.000 2.077 4 E HA -0.080 4.268 4.350 -0.003 0.000 0.193 4 E C 1.869 178.501 176.600 0.054 0.000 0.989 4 E CA 1.368 57.797 56.400 0.047 0.000 0.800 4 E CB -0.324 29.397 29.700 0.035 0.000 0.746 4 E HN 0.148 nan 8.360 nan 0.000 0.452 5 A N -0.377 122.476 122.820 0.056 0.000 1.902 5 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 5 A C 2.443 180.073 177.584 0.078 0.000 1.181 5 A CA 2.140 54.212 52.037 0.057 0.000 0.623 5 A CB -1.083 17.944 19.000 0.045 0.000 0.818 5 A HN 0.378 nan 8.150 nan 0.000 0.443 6 T N -0.739 113.878 114.554 0.104 0.000 2.708 6 T HA -0.151 4.197 4.350 -0.003 0.000 0.266 6 T C 2.076 176.837 174.700 0.102 0.000 1.037 6 T CA 1.391 63.566 62.100 0.124 0.000 1.146 6 T CB -0.270 68.702 68.868 0.174 0.000 0.865 6 T HN 0.545 nan 8.240 nan 0.000 0.435 7 R N 0.908 121.463 120.500 0.093 0.000 2.096 7 R HA -0.121 4.217 4.340 -0.003 0.000 0.240 7 R C 2.556 178.897 176.300 0.068 0.000 1.139 7 R CA 1.307 57.455 56.100 0.080 0.000 0.952 7 R CB -0.088 30.250 30.300 0.063 0.000 0.854 7 R HN 0.232 nan 8.270 nan 0.000 0.436 8 R N -0.045 120.492 120.500 0.061 0.000 2.091 8 R HA -0.097 4.241 4.340 -0.003 0.000 0.238 8 R C 2.262 178.599 176.300 0.061 0.000 1.136 8 R CA 1.412 57.545 56.100 0.056 0.000 0.959 8 R CB -0.529 29.801 30.300 0.049 0.000 0.856 8 R HN 0.206 nan 8.270 nan 0.000 0.437 9 V N 0.813 120.763 119.914 0.060 0.000 2.407 9 V HA -0.126 3.993 4.120 -0.003 0.000 0.245 9 V C 2.260 178.371 176.094 0.028 0.000 1.041 9 V CA 1.614 63.948 62.300 0.056 0.000 1.040 9 V CB -0.215 31.638 31.823 0.050 0.000 0.671 9 V HN 0.236 nan 8.190 nan 0.000 0.455 10 V N -1.536 118.390 119.914 0.020 0.000 3.621 10 V HA 0.103 4.221 4.120 -0.003 0.000 0.285 10 V C 2.253 178.373 176.094 0.042 0.000 1.346 10 V CA 0.934 63.227 62.300 -0.012 0.000 1.104 10 V CB -0.103 31.733 31.823 0.023 0.000 0.913 10 V HN 0.544 nan 8.190 nan 0.000 0.432 11 S N 1.188 116.925 115.700 0.062 0.000 2.419 11 S HA -0.169 4.299 4.470 -0.003 0.000 0.235 11 S C 1.461 176.101 174.600 0.067 0.000 1.019 11 S CA 1.782 60.024 58.200 0.069 0.000 0.982 11 S CB -0.537 62.700 63.200 0.062 0.000 0.789 11 S HN 0.796 nan 8.310 nan 0.000 0.490 12 E N 0.197 120.437 120.200 0.067 0.000 2.501 12 E HA 0.364 4.713 4.350 -0.003 0.000 0.200 12 E C -0.526 176.117 176.600 0.073 0.000 1.016 12 E CA -0.243 56.202 56.400 0.075 0.000 0.921 12 E CB 0.419 30.171 29.700 0.086 0.000 1.034 12 E HN 0.592 nan 8.360 nan 0.000 0.468 13 I N 2.692 123.278 120.570 0.027 0.000 2.342 13 I HA 0.199 4.367 4.170 -0.003 0.000 0.291 13 I C -2.240 173.899 176.117 0.037 0.000 1.010 13 I CA -2.423 58.849 61.300 -0.046 0.000 1.308 13 I CB 0.777 38.550 38.000 -0.378 0.000 1.400 13 I HN -0.274 nan 8.210 nan 0.000 0.488 14 P HA 0.028 nan 4.420 nan 0.000 0.264 14 P C -0.388 177.016 177.300 0.174 0.000 1.193 14 P CA -0.084 63.078 63.100 0.103 0.000 0.763 14 P CB 0.444 32.200 31.700 0.094 0.000 0.810 15 V N 4.800 124.806 119.914 0.154 0.000 2.775 15 V HA 0.083 4.202 4.120 -0.003 0.000 0.299 15 V C 0.714 176.864 176.094 0.093 0.000 1.062 15 V CA -0.041 62.345 62.300 0.143 0.000 1.063 15 V CB 0.565 32.432 31.823 0.073 0.000 0.994 15 V HN 0.335 nan 8.190 nan 0.000 0.483 16 L N 4.018 125.274 121.223 0.056 0.000 2.375 16 L HA 0.489 4.827 4.340 -0.003 0.000 0.268 16 L C 1.020 177.880 176.870 -0.016 0.000 1.058 16 L CA 0.292 55.152 54.840 0.034 0.000 0.803 16 L CB 0.932 43.017 42.059 0.044 0.000 1.212 16 L HN 0.646 nan 8.230 nan 0.000 0.451 17 K N -0.471 119.929 120.400 0.001 0.000 2.362 17 K HA 0.188 4.506 4.320 -0.003 0.000 0.203 17 K C -0.015 176.580 176.600 -0.009 0.000 1.198 17 K CA 0.135 56.414 56.287 -0.013 0.000 0.908 17 K CB 0.698 33.201 32.500 0.005 0.000 1.236 17 K HN 0.657 nan 8.250 nan 0.000 0.487 18 T N 2.496 117.064 114.554 0.024 0.000 2.779 18 T HA 0.067 4.415 4.350 -0.003 0.000 0.296 18 T C -0.189 174.541 174.700 0.050 0.000 0.938 18 T CA -0.152 61.976 62.100 0.046 0.000 1.119 18 T CB 0.551 69.466 68.868 0.079 0.000 0.891 18 T HN 0.105 nan 8.240 nan 0.000 0.526 19 N N 2.981 121.700 118.700 0.032 0.000 2.807 19 N HA 0.443 5.181 4.740 -0.003 0.000 0.259 19 N C -0.963 174.593 175.510 0.078 0.000 1.149 19 N CA -0.295 52.768 53.050 0.021 0.000 1.042 19 N CB -0.120 38.358 38.487 -0.016 0.000 1.367 19 N HN 0.789 nan 8.380 nan 0.000 0.516 20 A N 0.796 123.711 122.820 0.157 0.000 2.547 20 A HA 0.760 5.078 4.320 -0.003 0.000 0.297 20 A C -0.038 177.773 177.584 0.379 0.000 1.056 20 A CA -0.520 51.661 52.037 0.239 0.000 0.688 20 A CB 1.123 20.295 19.000 0.287 0.000 1.282 20 A HN 0.450 nan 8.150 nan 0.000 0.400 21 G N 0.110 109.029 108.800 0.197 0.000 2.932 21 G HA2 0.671 4.629 3.960 -0.003 0.000 0.283 21 G HA3 0.671 4.629 3.960 -0.003 0.000 0.283 21 G C -2.037 172.486 174.900 -0.628 0.000 1.336 21 G CA -1.517 43.542 45.100 -0.067 0.000 1.056 21 G HN 0.349 nan 8.290 nan 0.000 0.522 22 P HA -0.041 nan 4.420 nan 0.000 0.223 22 P C 1.152 178.058 177.300 -0.658 0.000 1.144 22 P CA 0.704 62.873 63.100 -1.552 0.000 0.783 22 P CB 0.288 31.469 31.700 -0.864 0.000 0.771 23 R N -0.383 119.922 120.500 -0.325 0.000 2.426 23 R HA 0.126 4.464 4.340 -0.003 0.000 0.263 23 R C 0.174 176.459 176.300 -0.025 0.000 0.961 23 R CA 0.229 56.255 56.100 -0.124 0.000 1.086 23 R CB -0.405 29.846 30.300 -0.083 0.000 1.186 23 R HN 0.200 nan 8.270 nan 0.000 0.537 24 D N 0.794 121.207 120.400 0.021 0.000 2.358 24 D HA 0.102 4.741 4.640 -0.003 0.000 0.224 24 D C 0.625 177.035 176.300 0.184 0.000 1.123 24 D CA -0.167 53.903 54.000 0.117 0.000 0.833 24 D CB 0.550 41.439 40.800 0.148 0.000 0.946 24 D HN -0.068 nan 8.370 nan 0.000 0.505 25 R N 0.981 121.602 120.500 0.202 0.000 3.934 25 R HA -0.242 4.096 4.340 -0.003 0.000 0.384 25 R C 1.734 178.158 176.300 0.207 0.000 0.241 25 R CA 1.785 57.996 56.100 0.186 0.000 1.241 25 R CB -1.703 28.665 30.300 0.113 0.000 0.999 25 R HN 0.341 nan 8.270 nan 0.000 0.562 26 E N 2.586 122.870 120.200 0.139 0.000 2.160 26 E HA -0.142 4.207 4.350 -0.003 0.000 0.195 26 E C 2.118 178.795 176.600 0.127 0.000 0.991 26 E CA 2.078 58.545 56.400 0.112 0.000 0.810 26 E CB -0.366 29.380 29.700 0.077 0.000 0.742 26 E HN 0.651 nan 8.360 nan 0.000 0.466 27 L N -0.542 120.775 121.223 0.156 0.000 2.156 27 L HA 0.002 4.340 4.340 -0.003 0.000 0.208 27 L C 2.650 179.675 176.870 0.258 0.000 1.095 27 L CA 1.078 56.019 54.840 0.168 0.000 0.770 27 L CB -0.613 41.538 42.059 0.154 0.000 0.914 27 L HN 0.249 nan 8.230 nan 0.000 0.439 28 W N 0.647 122.005 121.300 0.098 0.000 2.381 28 W HA -0.159 4.496 4.660 -0.008 0.000 0.301 28 W C 2.087 178.689 176.519 0.139 0.000 1.205 28 W CA 1.137 58.561 57.345 0.131 0.000 1.285 28 W CB 0.113 29.650 29.460 0.129 0.000 1.133 28 W HN -0.095 nan 8.180 nan 0.000 0.521 29 V N 1.374 121.315 119.914 0.045 0.000 2.332 29 V HA -0.369 3.750 4.120 -0.003 0.000 0.248 29 V C 2.395 178.441 176.094 -0.080 0.000 1.055 29 V CA 2.533 64.786 62.300 -0.080 0.000 1.038 29 V CB -1.251 30.581 31.823 0.014 0.000 0.651 29 V HN 0.216 nan 8.190 nan 0.000 0.450 30 Q N 0.721 120.521 119.800 -0.001 0.000 2.079 30 Q HA -0.223 4.116 4.340 -0.003 0.000 0.200 30 Q C 2.210 178.210 176.000 0.001 0.000 0.974 30 Q CA 2.062 57.873 55.803 0.013 0.000 0.840 30 Q CB -0.433 28.332 28.738 0.046 0.000 0.898 30 Q HN 0.507 nan 8.270 nan 0.000 0.430 31 R N -0.145 120.358 120.500 0.004 0.000 2.091 31 R HA -0.048 4.290 4.340 -0.003 0.000 0.238 31 R C 2.085 178.326 176.300 -0.098 0.000 1.136 31 R CA 1.592 57.699 56.100 0.013 0.000 0.959 31 R CB -0.719 29.681 30.300 0.168 0.000 0.856 31 R HN 0.454 nan 8.270 nan 0.000 0.437 32 L N 0.249 121.283 121.223 -0.315 0.000 2.083 32 L HA -0.170 4.169 4.340 -0.003 0.000 0.209 32 L C 2.338 179.281 176.870 0.122 0.000 1.083 32 L CA 1.687 56.421 54.840 -0.176 0.000 0.752 32 L CB -0.371 41.498 42.059 -0.316 0.000 0.899 32 L HN 0.223 nan 8.230 nan 0.000 0.433 33 K N 0.073 120.501 120.400 0.047 0.000 2.032 33 K HA -0.231 4.087 4.320 -0.003 0.000 0.209 33 K C 1.971 178.649 176.600 0.129 0.000 1.048 33 K CA 1.799 58.139 56.287 0.088 0.000 0.927 33 K CB -0.170 32.350 32.500 0.034 0.000 0.712 33 K HN 0.387 nan 8.250 nan 0.000 0.441 34 E N 0.511 120.767 120.200 0.093 0.000 2.077 34 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 34 E C 2.045 178.720 176.600 0.125 0.000 0.989 34 E CA 0.848 57.308 56.400 0.100 0.000 0.800 34 E CB 0.073 29.822 29.700 0.081 0.000 0.746 34 E HN 0.238 nan 8.360 nan 0.000 0.452 35 E N 0.327 120.602 120.200 0.124 0.000 2.051 35 E HA -0.189 4.160 4.350 -0.003 0.000 0.192 35 E C 1.970 178.619 176.600 0.081 0.000 0.991 35 E CA 1.206 57.659 56.400 0.088 0.000 0.799 35 E CB -0.371 29.350 29.700 0.035 0.000 0.748 35 E HN 0.419 nan 8.360 nan 0.000 0.449 36 Y N 1.214 121.592 120.300 0.131 0.000 2.242 36 Y HA -0.153 4.397 4.550 0.001 0.000 0.291 36 Y C 2.690 178.656 175.900 0.110 0.000 1.137 36 Y CA 1.205 59.391 58.100 0.144 0.000 1.181 36 Y CB 0.044 38.571 38.460 0.113 0.000 0.989 36 Y HN 0.019 nan 8.280 nan 0.000 0.527 37 Q N -0.668 119.273 119.800 0.235 0.000 2.119 37 Q HA -0.173 4.166 4.340 -0.003 0.000 0.201 37 Q C 2.552 178.634 176.000 0.137 0.000 0.972 37 Q CA 1.455 57.353 55.803 0.159 0.000 0.847 37 Q CB -0.401 28.409 28.738 0.119 0.000 0.903 37 Q HN 0.367 nan 8.270 nan 0.000 0.433 38 S N 0.056 115.834 115.700 0.130 0.000 2.368 38 S HA -0.048 4.421 4.470 -0.003 0.000 0.224 38 S C 2.045 176.726 174.600 0.135 0.000 1.029 38 S CA 0.585 58.852 58.200 0.110 0.000 0.988 38 S CB -0.072 63.190 63.200 0.103 0.000 0.838 38 S HN 0.301 nan 8.310 nan 0.000 0.462 39 L N 0.522 121.832 121.223 0.145 0.000 2.017 39 L HA -0.068 4.271 4.340 -0.003 0.000 0.208 39 L C 2.421 179.422 176.870 0.219 0.000 1.073 39 L CA 1.070 56.042 54.840 0.220 0.000 0.745 39 L CB -0.443 41.711 42.059 0.159 0.000 0.894 39 L HN 0.359 nan 8.230 nan 0.000 0.432 40 I N -0.040 120.630 120.570 0.166 0.000 2.315 40 I HA -0.244 3.924 4.170 -0.003 0.000 0.248 40 I C 2.640 178.815 176.117 0.096 0.000 1.117 40 I CA 1.297 62.665 61.300 0.114 0.000 1.404 40 I CB -0.313 37.756 38.000 0.115 0.000 1.071 40 I HN 0.106 nan 8.210 nan 0.000 0.419 41 R N -0.333 120.241 120.500 0.123 0.000 2.081 41 R HA -0.264 4.075 4.340 -0.003 0.000 0.235 41 R C 2.302 178.700 176.300 0.163 0.000 1.131 41 R CA 1.932 58.103 56.100 0.118 0.000 0.960 41 R CB -1.261 29.106 30.300 0.111 0.000 0.856 41 R HN 0.463 nan 8.270 nan 0.000 0.436 42 Y N 0.138 120.475 120.300 0.061 0.000 2.181 42 Y HA -0.132 4.414 4.550 -0.006 0.000 0.288 42 Y C 1.941 177.902 175.900 0.101 0.000 1.146 42 Y CA 1.574 59.730 58.100 0.093 0.000 1.164 42 Y CB -0.523 38.007 38.460 0.118 0.000 0.982 42 Y HN -0.066 nan 8.280 nan 0.000 0.515 43 V N 0.673 120.545 119.914 -0.071 0.000 2.343 43 V HA -0.303 3.815 4.120 -0.003 0.000 0.247 43 V C 2.418 178.419 176.094 -0.154 0.000 1.051 43 V CA 2.261 64.402 62.300 -0.265 0.000 1.036 43 V CB -0.711 30.942 31.823 -0.282 0.000 0.654 43 V HN 0.478 nan 8.190 nan 0.000 0.451 44 E N 0.377 120.544 120.200 -0.056 0.000 2.085 44 E HA -0.274 4.075 4.350 -0.003 0.000 0.194 44 E C 2.055 178.648 176.600 -0.013 0.000 0.994 44 E CA 1.691 58.075 56.400 -0.026 0.000 0.801 44 E CB -0.097 29.608 29.700 0.008 0.000 0.743 44 E HN 0.609 nan 8.360 nan 0.000 0.453 45 N N 1.080 119.790 118.700 0.017 0.000 2.104 45 N HA -0.151 4.587 4.740 -0.003 0.000 0.190 45 N C 1.499 177.020 175.510 0.018 0.000 1.024 45 N CA 1.244 54.323 53.050 0.047 0.000 0.853 45 N CB -0.616 37.948 38.487 0.128 0.000 1.008 45 N HN 0.228 nan 8.380 nan 0.000 0.424 46 N N 1.180 119.847 118.700 -0.056 0.000 2.120 46 N HA -0.093 4.645 4.740 -0.003 0.000 0.188 46 N C 1.528 177.032 175.510 -0.011 0.000 1.024 46 N CA 0.884 53.914 53.050 -0.033 0.000 0.852 46 N CB -0.178 38.236 38.487 -0.122 0.000 1.003 46 N HN 0.386 nan 8.380 nan 0.000 0.424 47 K N 0.636 121.007 120.400 -0.049 0.000 2.063 47 K HA -0.027 4.291 4.320 -0.003 0.000 0.208 47 K C 1.377 177.968 176.600 -0.016 0.000 1.048 47 K CA 0.988 57.251 56.287 -0.041 0.000 0.928 47 K CB -0.101 32.364 32.500 -0.059 0.000 0.713 47 K HN 0.174 nan 8.250 nan 0.000 0.442 48 N N 0.537 119.234 118.700 -0.005 0.000 2.364 48 N HA -0.108 4.630 4.740 -0.003 0.000 0.183 48 N C 1.077 176.597 175.510 0.015 0.000 1.022 48 N CA 0.981 54.035 53.050 0.006 0.000 0.883 48 N CB 0.035 38.531 38.487 0.015 0.000 0.965 48 N HN 0.175 nan 8.380 nan 0.000 0.438 49 A N 0.036 122.871 122.820 0.025 0.000 2.423 49 A HA 0.135 4.453 4.320 -0.003 0.000 0.246 49 A C 0.282 177.884 177.584 0.030 0.000 1.278 49 A CA -0.072 51.986 52.037 0.035 0.000 0.903 49 A CB 0.006 19.042 19.000 0.059 0.000 0.997 49 A HN 0.121 nan 8.150 nan 0.000 0.510 50 D N -1.081 119.330 120.400 0.018 0.000 2.751 50 D HA -0.203 4.435 4.640 -0.003 0.000 0.233 50 D C -0.121 176.200 176.300 0.035 0.000 1.149 50 D CA 1.442 55.449 54.000 0.011 0.000 0.682 50 D CB -1.401 39.400 40.800 0.002 0.000 1.068 50 D HN 0.491 nan 8.370 nan 0.000 0.429 51 N N 0.435 119.175 118.700 0.068 0.000 2.622 51 N HA 0.123 4.862 4.740 -0.003 0.000 0.304 51 N C -1.460 174.195 175.510 0.241 0.000 1.844 51 N CA -0.529 52.609 53.050 0.148 0.000 0.886 51 N CB 0.530 39.105 38.487 0.147 0.000 1.366 51 N HN 0.082 nan 8.380 nan 0.000 0.491 52 D N 1.109 121.581 120.400 0.119 0.000 2.455 52 D HA -0.002 4.637 4.640 -0.003 0.000 0.234 52 D C 0.733 177.146 176.300 0.190 0.000 1.224 52 D CA -0.294 53.730 54.000 0.040 0.000 0.999 52 D CB -0.023 40.724 40.800 -0.090 0.000 1.072 52 D HN 0.493 nan 8.370 nan 0.000 0.514 53 W N 4.424 125.841 121.300 0.195 0.000 3.127 53 W HA 0.243 4.895 4.660 -0.013 0.000 0.344 53 W C -0.833 176.114 176.519 0.714 0.000 1.151 53 W CA -0.776 56.845 57.345 0.460 0.000 1.765 53 W CB -0.845 28.848 29.460 0.388 0.000 1.085 53 W HN 0.137 nan 8.180 nan 0.000 0.596 54 F N 0.750 120.696 119.950 -0.006 0.000 2.693 54 F HA 0.790 5.317 4.527 0.001 0.000 0.309 54 F C -0.952 174.885 175.800 0.063 0.000 1.129 54 F CA -1.678 56.241 58.000 -0.136 0.000 0.948 54 F CB 0.779 39.324 39.000 -0.759 0.000 1.315 54 F HN -0.342 nan 8.300 nan 0.000 0.447 55 R N 2.448 123.000 120.500 0.086 0.000 2.686 55 R HA 0.769 5.107 4.340 -0.003 0.000 0.283 55 R C -1.775 174.644 176.300 0.198 0.000 0.978 55 R CA -0.944 55.176 56.100 0.032 0.000 0.897 55 R CB 2.404 32.796 30.300 0.153 0.000 1.192 55 R HN 0.892 nan 8.270 nan 0.000 0.457 56 L N 1.726 123.064 121.223 0.192 0.000 2.422 56 L HA 0.505 4.844 4.340 -0.003 0.000 0.264 56 L C -0.183 176.708 176.870 0.035 0.000 0.984 56 L CA -0.615 54.330 54.840 0.175 0.000 0.819 56 L CB 2.653 44.930 42.059 0.363 0.000 1.330 56 L HN 0.694 nan 8.230 nan 0.000 0.410 57 E N 0.869 120.899 120.200 -0.284 0.000 2.446 57 E HA 0.747 5.096 4.350 -0.003 0.000 0.276 57 E C -1.413 174.577 176.600 -1.017 0.000 0.969 57 E CA -0.858 55.227 56.400 -0.525 0.000 0.800 57 E CB 2.312 31.693 29.700 -0.532 0.000 1.341 57 E HN 0.445 nan 8.360 nan 0.000 0.460 58 S N 0.178 115.276 115.700 -1.003 0.000 2.667 58 S HA 0.469 4.937 4.470 -0.003 0.000 0.292 58 S C -0.264 174.069 174.600 -0.445 0.000 1.126 58 S CA -0.975 56.548 58.200 -1.129 0.000 0.881 58 S CB 0.889 62.900 63.200 -1.982 0.000 1.132 58 S HN 0.677 nan 8.310 nan 0.000 0.492 59 N N 1.015 119.566 118.700 -0.249 0.000 2.288 59 N HA 0.202 4.940 4.740 -0.003 0.000 0.237 59 N C 0.673 176.129 175.510 -0.090 0.000 1.311 59 N CA -0.530 52.480 53.050 -0.066 0.000 0.909 59 N CB 0.031 38.515 38.487 -0.006 0.000 1.167 59 N HN 0.592 nan 8.380 nan 0.000 0.476 60 K N 0.259 120.641 120.400 -0.030 0.000 2.103 60 K HA -0.146 4.173 4.320 -0.003 0.000 0.207 60 K C 1.269 177.881 176.600 0.020 0.000 1.048 60 K CA 1.515 57.790 56.287 -0.020 0.000 0.930 60 K CB -0.254 32.243 32.500 -0.004 0.000 0.716 60 K HN 0.614 nan 8.250 nan 0.000 0.444 61 E N -0.692 119.548 120.200 0.066 0.000 2.358 61 E HA 0.005 4.353 4.350 -0.003 0.000 0.195 61 E C 1.008 177.799 176.600 0.318 0.000 1.010 61 E CA 0.702 57.209 56.400 0.179 0.000 0.856 61 E CB -0.029 29.770 29.700 0.166 0.000 0.795 61 E HN 0.469 nan 8.360 nan 0.000 0.504 62 G N 0.492 109.385 108.800 0.155 0.000 2.160 62 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.251 62 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.251 62 G C 1.069 176.287 174.900 0.530 0.000 1.008 62 G CA 0.934 46.164 45.100 0.216 0.000 0.724 62 G HN 0.435 nan 8.290 nan 0.000 0.514 63 T N -3.449 111.292 114.554 0.312 0.000 3.014 63 T HA 0.428 4.777 4.350 -0.003 0.000 0.250 63 T C 0.922 175.766 174.700 0.241 0.000 1.060 63 T CA 0.262 62.545 62.100 0.306 0.000 1.040 63 T CB 0.615 69.574 68.868 0.152 0.000 0.971 63 T HN 0.287 nan 8.240 nan 0.000 0.497 64 R N 0.362 120.911 120.500 0.081 0.000 2.513 64 R HA 0.466 4.804 4.340 -0.003 0.000 0.301 64 R C -2.007 174.214 176.300 -0.130 0.000 0.968 64 R CA -0.565 55.572 56.100 0.062 0.000 0.872 64 R CB 1.363 31.694 30.300 0.051 0.000 1.177 64 R HN 0.309 nan 8.270 nan 0.000 0.444 65 W N 3.770 124.904 121.300 -0.277 0.000 2.761 65 W HA 0.576 5.224 4.660 -0.018 0.000 0.340 65 W C -0.229 176.072 176.519 -0.363 0.000 1.072 65 W CA -0.525 56.498 57.345 -0.536 0.000 1.215 65 W CB 1.206 29.949 29.460 -1.194 0.000 1.420 65 W HN 0.471 nan 8.180 nan 0.000 0.519 66 F N 0.579 120.452 119.950 -0.129 0.000 2.654 66 F HA 0.984 5.501 4.527 -0.018 0.000 0.308 66 F C -0.018 175.782 175.800 0.000 0.000 1.108 66 F CA -0.996 56.956 58.000 -0.080 0.000 0.957 66 F CB 1.306 40.264 39.000 -0.069 0.000 1.309 66 F HN 0.644 nan 8.300 nan 0.000 0.446 67 G N 1.315 110.210 108.800 0.159 0.000 2.393 67 G HA2 0.545 4.504 3.960 -0.003 0.000 0.264 67 G HA3 0.545 4.504 3.960 -0.003 0.000 0.264 67 G C -2.216 172.716 174.900 0.054 0.000 1.221 67 G CA -1.166 43.990 45.100 0.094 0.000 0.912 67 G HN 0.711 nan 8.290 nan 0.000 0.483 68 K N -1.032 119.328 120.400 -0.067 0.000 2.508 68 K HA 0.646 4.964 4.320 -0.003 0.000 0.260 68 K C -0.936 175.377 176.600 -0.478 0.000 0.949 68 K CA -0.625 55.474 56.287 -0.314 0.000 0.834 68 K CB 2.527 34.714 32.500 -0.521 0.000 1.365 68 K HN 1.029 nan 8.250 nan 0.000 0.437 69 C N -1.123 117.921 119.300 -0.428 0.000 2.889 69 C HA 0.742 5.200 4.460 -0.003 0.000 0.307 69 C C -1.150 173.704 174.990 -0.225 0.000 1.251 69 C CA -0.872 58.061 59.018 -0.141 0.000 1.593 69 C CB 0.846 28.818 27.740 0.386 0.000 2.104 69 C HN 0.809 nan 8.230 nan 0.000 0.476 70 W N 0.617 122.245 121.300 0.547 0.000 2.844 70 W HA 0.563 5.233 4.660 0.017 0.000 0.340 70 W C -1.248 175.618 176.519 0.577 0.000 1.093 70 W CA -0.469 57.146 57.345 0.450 0.000 1.212 70 W CB 1.879 31.508 29.460 0.281 0.000 1.422 70 W HN 0.847 nan 8.180 nan 0.000 0.515 71 Y N 2.535 123.198 120.300 0.605 0.000 2.386 71 Y HA 0.528 5.079 4.550 0.002 0.000 0.334 71 Y C -0.840 175.344 175.900 0.473 0.000 1.002 71 Y CA -0.858 57.536 58.100 0.490 0.000 1.068 71 Y CB 1.159 39.913 38.460 0.491 0.000 1.203 71 Y HN 0.256 nan 8.280 nan 0.000 0.443 72 I N 6.370 126.814 120.570 -0.210 0.000 2.377 72 I HA 0.337 4.506 4.170 -0.003 0.000 0.293 72 I C -0.904 175.168 176.117 -0.074 0.000 0.987 72 I CA -0.611 60.679 61.300 -0.016 0.000 1.185 72 I CB 1.376 39.359 38.000 -0.027 0.000 1.341 72 I HN 0.609 nan 8.210 nan 0.000 0.455 73 H N 6.680 125.817 119.070 0.113 0.000 3.083 73 H HA 0.111 4.666 4.556 -0.000 0.000 0.339 73 H C -1.091 174.324 175.328 0.144 0.000 1.020 73 H CA -0.371 55.758 56.048 0.135 0.000 1.360 73 H CB 1.618 31.551 29.762 0.284 0.000 1.811 73 H HN 0.675 nan 8.280 nan 0.000 0.493 74 D N 5.655 125.910 120.400 -0.241 0.000 2.689 74 D HA -0.202 4.436 4.640 -0.003 0.000 0.237 74 D C 0.979 177.256 176.300 -0.039 0.000 1.148 74 D CA 1.230 55.144 54.000 -0.143 0.000 0.656 74 D CB -1.053 39.685 40.800 -0.104 0.000 1.050 74 D HN 0.766 nan 8.370 nan 0.000 0.426 75 L N -2.943 118.257 121.223 -0.037 0.000 4.001 75 L HA -0.285 4.054 4.340 -0.003 0.000 0.413 75 L C 0.079 176.915 176.870 -0.056 0.000 1.185 75 L CA 0.761 55.577 54.840 -0.040 0.000 0.963 75 L CB -1.321 40.706 42.059 -0.053 0.000 1.976 75 L HN 0.339 nan 8.230 nan 0.000 0.939 76 L N -0.024 121.196 121.223 -0.005 0.000 2.386 76 L HA 0.541 4.879 4.340 -0.003 0.000 0.271 76 L C 0.090 176.964 176.870 0.008 0.000 0.993 76 L CA -0.522 54.253 54.840 -0.108 0.000 0.819 76 L CB 2.162 44.096 42.059 -0.208 0.000 1.294 76 L HN -0.005 nan 8.230 nan 0.000 0.414 77 K N 2.334 122.691 120.400 -0.072 0.000 2.235 77 K HA 0.494 4.813 4.320 -0.003 0.000 0.266 77 K C -1.576 174.997 176.600 -0.045 0.000 0.980 77 K CA -0.339 55.992 56.287 0.074 0.000 0.849 77 K CB 0.893 33.444 32.500 0.085 0.000 1.098 77 K HN 0.316 nan 8.250 nan 0.000 0.445 78 Y N 1.544 121.976 120.300 0.219 0.000 2.420 78 Y HA 0.318 4.865 4.550 -0.004 0.000 0.334 78 Y C 0.020 175.831 175.900 -0.148 0.000 1.094 78 Y CA -0.675 57.428 58.100 0.006 0.000 1.126 78 Y CB 1.853 40.331 38.460 0.029 0.000 1.217 78 Y HN 0.566 nan 8.280 nan 0.000 0.462 79 E N 2.416 122.396 120.200 -0.366 0.000 2.248 79 E HA 0.591 4.939 4.350 -0.003 0.000 0.267 79 E C -2.092 174.039 176.600 -0.781 0.000 0.877 79 E CA -0.655 55.487 56.400 -0.430 0.000 0.759 79 E CB 1.207 30.863 29.700 -0.074 0.000 1.182 79 E HN 0.501 nan 8.360 nan 0.000 0.418 80 F N 1.490 121.405 119.950 -0.059 0.000 2.578 80 F HA 0.319 4.847 4.527 0.001 0.000 0.311 80 F C -0.367 175.393 175.800 -0.067 0.000 1.094 80 F CA -1.095 56.902 58.000 -0.005 0.000 0.923 80 F CB 1.657 40.694 39.000 0.062 0.000 1.230 80 F HN 0.261 nan 8.300 nan 0.000 0.450 81 D N 3.321 123.815 120.400 0.157 0.000 2.304 81 D HA 0.492 5.131 4.640 -0.003 0.000 0.250 81 D C -0.147 176.220 176.300 0.111 0.000 1.107 81 D CA 0.126 54.182 54.000 0.093 0.000 0.885 81 D CB 1.182 42.029 40.800 0.079 0.000 1.192 81 D HN 0.539 nan 8.370 nan 0.000 0.436 82 I N -1.549 119.081 120.570 0.099 0.000 2.892 82 I HA 0.733 4.901 4.170 -0.003 0.000 0.306 82 I C -0.661 175.529 176.117 0.122 0.000 1.078 82 I CA -0.945 60.418 61.300 0.105 0.000 1.032 82 I CB 2.456 40.523 38.000 0.112 0.000 1.229 82 I HN 0.312 nan 8.210 nan 0.000 0.435 83 E N 3.510 123.789 120.200 0.130 0.000 2.407 83 E HA 0.687 5.035 4.350 -0.003 0.000 0.279 83 E C -1.755 174.954 176.600 0.182 0.000 1.012 83 E CA -0.816 55.638 56.400 0.089 0.000 0.800 83 E CB 2.330 32.081 29.700 0.085 0.000 1.276 83 E HN 0.731 nan 8.360 nan 0.000 0.452 84 F N -1.093 118.922 119.950 0.110 0.000 2.719 84 F HA 0.585 5.084 4.527 -0.047 0.000 0.309 84 F C -1.676 174.195 175.800 0.118 0.000 1.138 84 F CA -1.165 56.864 58.000 0.049 0.000 0.943 84 F CB 1.117 40.089 39.000 -0.046 0.000 1.304 84 F HN 0.199 nan 8.300 nan 0.000 0.445 85 D N 2.044 122.603 120.400 0.266 0.000 2.229 85 D HA 0.446 5.084 4.640 -0.003 0.000 0.249 85 D C -0.153 176.284 176.300 0.229 0.000 1.027 85 D CA -0.229 53.894 54.000 0.205 0.000 0.923 85 D CB 1.877 42.739 40.800 0.103 0.000 1.174 85 D HN 0.415 nan 8.370 nan 0.000 0.443 86 I N 2.781 123.461 120.570 0.183 0.000 2.352 86 I HA 0.191 4.359 4.170 -0.003 0.000 0.290 86 I C -2.002 174.112 176.117 -0.006 0.000 1.036 86 I CA -2.094 59.226 61.300 0.034 0.000 1.336 86 I CB 0.169 38.184 38.000 0.025 0.000 1.407 86 I HN -0.014 nan 8.210 nan 0.000 0.497 87 P HA 0.128 nan 4.420 nan 0.000 0.269 87 P C 1.232 178.539 177.300 0.012 0.000 1.215 87 P CA -0.349 62.765 63.100 0.023 0.000 0.780 87 P CB 1.004 32.737 31.700 0.055 0.000 0.898 88 I N 1.333 121.892 120.570 -0.018 0.000 2.335 88 I HA -0.156 4.012 4.170 -0.003 0.000 0.251 88 I C 1.676 177.788 176.117 -0.008 0.000 1.129 88 I CA 2.055 63.328 61.300 -0.046 0.000 1.402 88 I CB -1.795 36.179 38.000 -0.043 0.000 1.069 88 I HN 0.401 nan 8.210 nan 0.000 0.424 89 T N -3.074 111.501 114.554 0.035 0.000 3.188 89 T HA 0.002 4.351 4.350 -0.003 0.000 0.250 89 T C 0.489 175.260 174.700 0.117 0.000 1.077 89 T CA -0.359 61.773 62.100 0.053 0.000 0.967 89 T CB -0.836 68.052 68.868 0.034 0.000 1.006 89 T HN 0.109 nan 8.240 nan 0.000 0.552 90 Y N 3.903 124.217 120.300 0.023 0.000 2.578 90 Y HA 0.229 4.780 4.550 0.002 0.000 0.339 90 Y C -1.568 174.412 175.900 0.134 0.000 1.231 90 Y CA -1.769 56.395 58.100 0.107 0.000 1.461 90 Y CB 1.096 39.620 38.460 0.107 0.000 1.323 90 Y HN -0.012 nan 8.280 nan 0.000 0.590 91 P HA 0.019 nan 4.420 nan 0.000 0.257 91 P C 0.723 177.963 177.300 -0.100 0.000 1.281 91 P CA 0.705 63.320 63.100 -0.808 0.000 0.826 91 P CB 0.273 31.552 31.700 -0.703 0.000 1.237 92 T N -0.471 114.090 114.554 0.012 0.000 2.737 92 T HA -0.036 4.312 4.350 -0.003 0.000 0.265 92 T C 0.825 175.679 174.700 0.256 0.000 1.038 92 T CA 1.379 63.546 62.100 0.111 0.000 1.144 92 T CB -0.671 68.222 68.868 0.042 0.000 0.866 92 T HN 0.174 nan 8.240 nan 0.000 0.434 93 T N 2.786 117.438 114.554 0.163 0.000 2.749 93 T HA 0.603 4.952 4.350 -0.003 0.000 0.295 93 T C 0.014 174.720 174.700 0.011 0.000 0.936 93 T CA -0.637 61.507 62.100 0.074 0.000 1.060 93 T CB 0.997 69.895 68.868 0.050 0.000 0.904 93 T HN 0.338 nan 8.240 nan 0.000 0.500 94 A N 6.090 128.657 122.820 -0.422 0.000 2.477 94 A HA 0.507 4.826 4.320 -0.003 0.000 0.246 94 A C -2.107 175.263 177.584 -0.356 0.000 1.078 94 A CA -1.266 50.292 52.037 -0.799 0.000 0.770 94 A CB -0.305 17.875 19.000 -1.366 0.000 1.011 94 A HN 0.485 nan 8.150 nan 0.000 0.494 95 P HA 0.168 nan 4.420 nan 0.000 0.269 95 P C -0.657 176.430 177.300 -0.355 0.000 1.215 95 P CA 0.033 62.952 63.100 -0.301 0.000 0.780 95 P CB 0.413 31.821 31.700 -0.486 0.000 0.898 96 E N 1.759 121.825 120.200 -0.222 0.000 2.014 96 E HA 0.248 4.597 4.350 -0.003 0.000 0.275 96 E C -0.101 176.400 176.600 -0.166 0.000 0.997 96 E CA -0.378 55.900 56.400 -0.203 0.000 0.804 96 E CB 0.199 29.814 29.700 -0.140 0.000 1.090 96 E HN 0.368 nan 8.360 nan 0.000 0.401 97 I N 2.499 122.899 120.570 -0.282 0.000 2.648 97 I HA 0.112 4.281 4.170 -0.003 0.000 0.284 97 I C 0.414 176.439 176.117 -0.152 0.000 1.153 97 I CA 0.048 61.241 61.300 -0.178 0.000 1.426 97 I CB 0.673 38.498 38.000 -0.290 0.000 1.381 97 I HN 0.449 nan 8.210 nan 0.000 0.571 98 A N 6.326 129.124 122.820 -0.037 0.000 2.350 98 A HA 0.715 5.033 4.320 -0.003 0.000 0.324 98 A C -0.584 176.960 177.584 -0.067 0.000 1.118 98 A CA -0.448 51.546 52.037 -0.071 0.000 0.783 98 A CB 1.558 20.555 19.000 -0.005 0.000 1.236 98 A HN 0.462 nan 8.150 nan 0.000 0.457 99 V N 3.904 123.747 119.914 -0.118 0.000 2.313 99 V HA 0.220 4.339 4.120 -0.003 0.000 0.262 99 V C -2.043 174.046 176.094 -0.008 0.000 1.011 99 V CA -0.849 61.417 62.300 -0.057 0.000 0.858 99 V CB 0.792 32.538 31.823 -0.129 0.000 1.104 99 V HN 0.749 nan 8.190 nan 0.000 0.456 100 P HA -0.197 nan 4.420 nan 0.000 0.218 100 P C 1.610 178.939 177.300 0.047 0.000 1.148 100 P CA 1.251 64.367 63.100 0.027 0.000 0.822 100 P CB 0.288 32.005 31.700 0.028 0.000 0.784 101 E N 0.065 120.312 120.200 0.077 0.000 2.333 101 E HA -0.122 4.226 4.350 -0.003 0.000 0.198 101 E C 1.399 178.060 176.600 0.101 0.000 1.007 101 E CA 0.790 57.250 56.400 0.099 0.000 0.845 101 E CB -0.916 28.871 29.700 0.145 0.000 0.766 101 E HN 0.284 nan 8.360 nan 0.000 0.507 102 L N 1.210 122.484 121.223 0.084 0.000 2.592 102 L HA 0.126 4.464 4.340 -0.003 0.000 0.227 102 L C 0.642 177.545 176.870 0.055 0.000 1.127 102 L CA -0.418 54.465 54.840 0.072 0.000 0.884 102 L CB -0.242 41.856 42.059 0.065 0.000 1.065 102 L HN 0.035 nan 8.230 nan 0.000 0.457 103 D N 0.943 121.369 120.400 0.044 0.000 2.586 103 D HA 0.148 4.786 4.640 -0.003 0.000 0.234 103 D C 1.321 177.639 176.300 0.031 0.000 1.132 103 D CA 1.608 55.629 54.000 0.034 0.000 0.860 103 D CB 0.804 41.622 40.800 0.030 0.000 1.159 103 D HN 0.317 nan 8.370 nan 0.000 0.490 104 G N 4.126 112.941 108.800 0.024 0.000 2.363 104 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.238 104 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.238 104 G C 1.280 176.186 174.900 0.010 0.000 1.062 104 G CA 0.601 45.710 45.100 0.016 0.000 0.629 104 G HN 0.576 nan 8.290 nan 0.000 0.514 105 K N 0.238 120.647 120.400 0.014 0.000 2.288 105 K HA 0.169 4.488 4.320 -0.003 0.000 0.201 105 K C 1.081 177.666 176.600 -0.025 0.000 1.048 105 K CA 1.287 57.574 56.287 -0.000 0.000 0.956 105 K CB 0.161 32.667 32.500 0.010 0.000 0.746 105 K HN 0.423 nan 8.250 nan 0.000 0.461 106 T N -1.869 112.676 114.554 -0.016 0.000 2.900 106 T HA 0.465 4.814 4.350 -0.003 0.000 0.295 106 T C 0.326 175.010 174.700 -0.025 0.000 1.044 106 T CA -0.603 61.471 62.100 -0.043 0.000 0.995 106 T CB 1.865 70.689 68.868 -0.072 0.000 1.072 106 T HN 0.038 nan 8.240 nan 0.000 0.473 107 A N 3.317 126.107 122.820 -0.050 0.000 2.119 107 A HA 0.176 4.494 4.320 -0.003 0.000 0.217 107 A C 1.404 178.954 177.584 -0.058 0.000 1.153 107 A CA 0.734 52.741 52.037 -0.050 0.000 0.692 107 A CB -0.159 18.808 19.000 -0.055 0.000 0.799 107 A HN 0.608 nan 8.150 nan 0.000 0.458 108 K N -0.093 120.290 120.400 -0.028 0.000 3.173 108 K HA 0.396 4.715 4.320 -0.003 0.000 0.255 108 K C -0.505 176.159 176.600 0.106 0.000 1.235 108 K CA 0.291 56.593 56.287 0.026 0.000 1.250 108 K CB -0.437 32.097 32.500 0.056 0.000 1.382 108 K HN 0.643 nan 8.250 nan 0.000 0.421 109 M N 0.028 119.580 119.600 -0.081 0.000 2.413 109 M HA 0.293 4.771 4.480 -0.003 0.000 0.287 109 M C -1.541 174.620 176.300 -0.231 0.000 1.186 109 M CA -0.818 54.401 55.300 -0.135 0.000 0.927 109 M CB 1.573 34.185 32.600 0.021 0.000 1.715 109 M HN 0.060 nan 8.290 nan 0.000 0.478 110 Y N 1.784 122.065 120.300 -0.031 0.000 2.301 110 Y HA 0.393 4.917 4.550 -0.044 0.000 0.328 110 Y C 0.562 176.449 175.900 -0.022 0.000 1.242 110 Y CA -0.138 57.946 58.100 -0.027 0.000 1.323 110 Y CB 0.462 38.896 38.460 -0.043 0.000 1.266 110 Y HN 0.562 nan 8.280 nan 0.000 0.527 111 R N 1.132 121.720 120.500 0.147 0.000 2.485 111 R HA 0.131 4.469 4.340 -0.003 0.000 0.304 111 R C 0.896 177.239 176.300 0.071 0.000 0.934 111 R CA 1.518 57.666 56.100 0.080 0.000 1.102 111 R CB -0.637 29.700 30.300 0.062 0.000 0.906 111 R HN 1.085 nan 8.270 nan 0.000 0.407 112 G N 1.896 110.724 108.800 0.046 0.000 2.352 112 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.204 112 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.204 112 G C 0.646 175.561 174.900 0.025 0.000 1.004 112 G CA 0.003 45.122 45.100 0.032 0.000 0.648 112 G HN 1.393 nan 8.290 nan 0.000 0.491 113 G N -0.402 108.415 108.800 0.028 0.000 2.260 113 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.179 113 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.179 113 G C 0.173 175.044 174.900 -0.049 0.000 1.002 113 G CA 0.617 45.714 45.100 -0.006 0.000 0.677 113 G HN 0.843 nan 8.290 nan 0.000 0.486 114 K N 1.742 122.147 120.400 0.008 0.000 2.416 114 K HA 0.426 4.744 4.320 -0.003 0.000 0.283 114 K C 1.303 177.859 176.600 -0.073 0.000 1.037 114 K CA -0.002 56.282 56.287 -0.004 0.000 0.995 114 K CB 0.822 33.375 32.500 0.087 0.000 0.938 114 K HN 0.611 nan 8.250 nan 0.000 0.475 115 I N -0.290 120.061 120.570 -0.364 0.000 2.692 115 I HA 0.043 4.211 4.170 -0.003 0.000 0.284 115 I C -0.022 175.848 176.117 -0.411 0.000 1.159 115 I CA -0.630 60.243 61.300 -0.713 0.000 1.423 115 I CB 0.738 37.792 38.000 -1.577 0.000 1.380 115 I HN 0.496 nan 8.210 nan 0.000 0.580 116 C N 8.108 127.200 119.300 -0.348 0.000 2.239 116 C HA 0.569 5.028 4.460 -0.003 0.000 0.325 116 C C 0.329 175.300 174.990 -0.033 0.000 1.231 116 C CA -0.671 58.175 59.018 -0.287 0.000 1.652 116 C CB -1.143 26.304 27.740 -0.487 0.000 2.284 116 C HN 0.803 nan 8.230 nan 0.000 0.499 117 L N 4.951 126.147 121.223 -0.046 0.000 2.454 117 L HA 0.453 4.791 4.340 -0.003 0.000 0.256 117 L C 1.327 178.253 176.870 0.093 0.000 1.136 117 L CA -0.256 54.599 54.840 0.024 0.000 0.804 117 L CB 1.005 42.977 42.059 -0.145 0.000 1.181 117 L HN 0.719 nan 8.230 nan 0.000 0.469 118 T N -3.672 110.963 114.554 0.134 0.000 2.813 118 T HA 0.030 4.378 4.350 -0.003 0.000 0.297 118 T C 0.601 175.412 174.700 0.185 0.000 1.036 118 T CA -0.672 61.510 62.100 0.137 0.000 1.044 118 T CB 0.661 69.609 68.868 0.134 0.000 0.993 118 T HN 0.488 nan 8.240 nan 0.000 0.535 119 D N -0.635 119.857 120.400 0.153 0.000 2.351 119 D HA -0.069 4.569 4.640 -0.003 0.000 0.216 119 D C 1.530 177.938 176.300 0.180 0.000 0.968 119 D CA 1.026 55.115 54.000 0.148 0.000 0.899 119 D CB -0.461 40.401 40.800 0.105 0.000 0.907 119 D HN 0.894 nan 8.370 nan 0.000 0.514 120 H N -1.102 118.043 119.070 0.126 0.000 2.495 120 H HA -0.044 4.509 4.556 -0.005 0.000 0.287 120 H C 1.730 177.152 175.328 0.157 0.000 1.033 120 H CA 0.851 56.970 56.048 0.120 0.000 1.307 120 H CB -0.143 29.685 29.762 0.110 0.000 1.401 120 H HN 0.093 nan 8.280 nan 0.000 0.555 121 F N 1.216 121.235 119.950 0.116 0.000 2.098 121 F HA -0.030 4.504 4.527 0.012 0.000 0.294 121 F C 2.159 178.008 175.800 0.081 0.000 1.107 121 F CA 1.410 59.473 58.000 0.105 0.000 1.234 121 F CB -0.154 38.912 39.000 0.110 0.000 1.002 121 F HN -0.018 nan 8.300 nan 0.000 0.472 122 K N 0.049 120.538 120.400 0.148 0.000 2.032 122 K HA -0.162 4.157 4.320 -0.003 0.000 0.209 122 K C -0.450 176.124 176.600 -0.045 0.000 1.048 122 K CA 2.058 58.371 56.287 0.044 0.000 0.927 122 K CB -1.539 31.020 32.500 0.098 0.000 0.712 122 K HN 0.289 nan 8.250 nan 0.000 0.441 123 P HA -0.156 nan 4.420 nan 0.000 0.217 123 P C 1.293 178.487 177.300 -0.178 0.000 1.150 123 P CA 0.790 63.824 63.100 -0.111 0.000 0.832 123 P CB 0.088 31.719 31.700 -0.115 0.000 0.787 124 L N -0.972 120.090 121.223 -0.267 0.000 2.017 124 L HA -0.091 4.248 4.340 -0.003 0.000 0.208 124 L C 2.165 178.909 176.870 -0.209 0.000 1.073 124 L CA 1.759 56.448 54.840 -0.252 0.000 0.745 124 L CB -1.599 40.307 42.059 -0.254 0.000 0.894 124 L HN 0.064 nan 8.230 nan 0.000 0.432 125 W N 0.588 121.613 121.300 -0.459 0.000 2.335 125 W HA -0.281 4.390 4.660 0.018 0.000 0.311 125 W C 2.250 178.572 176.519 -0.328 0.000 1.213 125 W CA 2.526 59.647 57.345 -0.374 0.000 1.274 125 W CB -0.423 28.767 29.460 -0.449 0.000 1.148 125 W HN 0.394 nan 8.180 nan 0.000 0.498 126 A N 1.000 123.805 122.820 -0.026 0.000 1.902 126 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 126 A C 2.041 179.493 177.584 -0.219 0.000 1.181 126 A CA 1.847 53.839 52.037 -0.075 0.000 0.623 126 A CB -0.987 17.997 19.000 -0.026 0.000 0.818 126 A HN 0.378 nan 8.150 nan 0.000 0.443 127 R N -0.427 119.924 120.500 -0.249 0.000 2.193 127 R HA -0.052 4.286 4.340 -0.003 0.000 0.229 127 R C 0.917 176.984 176.300 -0.388 0.000 1.110 127 R CA 1.274 57.214 56.100 -0.266 0.000 0.988 127 R CB -0.168 29.995 30.300 -0.228 0.000 0.871 127 R HN 0.524 nan 8.270 nan 0.000 0.458 128 N N -0.015 118.318 118.700 -0.612 0.000 2.236 128 N HA 0.042 4.780 4.740 -0.003 0.000 0.196 128 N C -0.268 174.756 175.510 -0.809 0.000 1.114 128 N CA 0.065 52.588 53.050 -0.879 0.000 0.859 128 N CB 0.851 38.309 38.487 -1.715 0.000 0.982 128 N HN -0.097 nan 8.380 nan 0.000 0.493 129 V N 3.849 123.379 119.914 -0.641 0.000 2.720 129 V HA -0.011 4.107 4.120 -0.003 0.000 0.307 129 V C -1.221 174.654 176.094 -0.365 0.000 1.071 129 V CA -0.074 61.920 62.300 -0.511 0.000 1.199 129 V CB 0.790 32.423 31.823 -0.317 0.000 0.900 129 V HN 0.198 nan 8.190 nan 0.000 0.494 130 P HA 0.231 nan 4.420 nan 0.000 0.262 130 P C 0.643 177.731 177.300 -0.354 0.000 1.651 130 P CA -0.205 62.698 63.100 -0.330 0.000 1.119 130 P CB 0.343 31.928 31.700 -0.190 0.000 1.552 131 K N -0.549 119.585 120.400 -0.443 0.000 2.148 131 K HA 0.025 4.343 4.320 -0.003 0.000 0.204 131 K C 0.566 176.954 176.600 -0.353 0.000 1.050 131 K CA 0.762 56.834 56.287 -0.357 0.000 0.942 131 K CB -0.155 32.108 32.500 -0.394 0.000 0.724 131 K HN 0.138 nan 8.250 nan 0.000 0.446 132 F N 0.606 120.038 119.950 -0.864 0.000 2.384 132 F HA 0.352 4.877 4.527 -0.004 0.000 0.338 132 F C 1.126 176.557 175.800 -0.615 0.000 1.103 132 F CA -1.186 56.135 58.000 -1.132 0.000 1.157 132 F CB 0.970 39.135 39.000 -1.391 0.000 1.167 132 F HN -0.009 nan 8.300 nan 0.000 0.529 133 G N 1.981 110.883 108.800 0.171 0.000 3.243 133 G HA2 0.438 4.396 3.960 -0.003 0.000 0.248 133 G HA3 0.438 4.396 3.960 -0.003 0.000 0.248 133 G C 0.566 175.747 174.900 0.469 0.000 1.267 133 G CA -0.744 44.607 45.100 0.417 0.000 0.906 133 G HN 0.496 nan 8.290 nan 0.000 0.592 134 L N 0.428 121.790 121.223 0.232 0.000 2.131 134 L HA -0.035 4.303 4.340 -0.003 0.000 0.210 134 L C 3.248 180.074 176.870 -0.074 0.000 1.092 134 L CA 1.481 56.306 54.840 -0.025 0.000 0.759 134 L CB -0.501 41.371 42.059 -0.312 0.000 0.903 134 L HN 0.555 nan 8.230 nan 0.000 0.435 135 A N -0.106 122.677 122.820 -0.062 0.000 1.902 135 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 135 A C 1.949 179.264 177.584 -0.447 0.000 1.181 135 A CA 1.700 53.592 52.037 -0.241 0.000 0.623 135 A CB -0.764 18.082 19.000 -0.257 0.000 0.818 135 A HN 0.451 nan 8.150 nan 0.000 0.443 136 H N -1.155 117.775 119.070 -0.233 0.000 2.389 136 H HA -0.024 4.529 4.556 -0.005 0.000 0.299 136 H C 1.846 177.160 175.328 -0.024 0.000 1.081 136 H CA 1.316 57.187 56.048 -0.294 0.000 1.345 136 H CB -0.235 29.195 29.762 -0.554 0.000 1.393 136 H HN 0.397 nan 8.280 nan 0.000 0.520 137 L N -0.085 121.302 121.223 0.272 0.000 2.042 137 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 137 L C 1.850 178.710 176.870 -0.017 0.000 1.076 137 L CA 1.607 56.553 54.840 0.176 0.000 0.749 137 L CB -0.322 41.696 42.059 -0.069 0.000 0.893 137 L HN 0.248 nan 8.230 nan 0.000 0.432 138 M N -0.953 118.594 119.600 -0.089 0.000 2.099 138 M HA -0.082 4.396 4.480 -0.003 0.000 0.262 138 M C 2.426 178.892 176.300 0.276 0.000 1.067 138 M CA 1.786 57.088 55.300 0.004 0.000 1.124 138 M CB -1.626 30.763 32.600 -0.353 0.000 1.353 138 M HN 0.424 nan 8.290 nan 0.000 0.410 139 A N -0.151 122.730 122.820 0.101 0.000 1.929 139 A HA -0.020 4.298 4.320 -0.003 0.000 0.216 139 A C 2.204 179.854 177.584 0.109 0.000 1.176 139 A CA 1.153 53.273 52.037 0.137 0.000 0.628 139 A CB -0.561 18.311 19.000 -0.213 0.000 0.816 139 A HN 0.476 nan 8.150 nan 0.000 0.444 140 L N -2.097 119.198 121.223 0.121 0.000 2.515 140 L HA 0.213 4.551 4.340 -0.003 0.000 0.223 140 L C 2.305 179.334 176.870 0.265 0.000 1.079 140 L CA 0.502 55.478 54.840 0.227 0.000 0.857 140 L CB 0.040 42.276 42.059 0.294 0.000 1.050 140 L HN 0.461 nan 8.230 nan 0.000 0.476 141 G N -0.264 108.587 108.800 0.085 0.000 2.687 141 G HA2 -0.049 3.910 3.960 -0.003 0.000 0.222 141 G HA3 -0.049 3.910 3.960 -0.003 0.000 0.222 141 G C 1.140 175.961 174.900 -0.132 0.000 1.445 141 G CA 0.004 44.925 45.100 -0.297 0.000 0.836 141 G HN 0.028 nan 8.290 nan 0.000 0.598 142 L N 1.920 123.101 121.223 -0.071 0.000 2.017 142 L HA 0.180 4.518 4.340 -0.003 0.000 0.208 142 L C 2.729 179.679 176.870 0.132 0.000 1.073 142 L CA 2.578 57.449 54.840 0.051 0.000 0.745 142 L CB -1.015 41.130 42.059 0.143 0.000 0.894 142 L HN 0.240 nan 8.230 nan 0.000 0.432 143 G N -0.208 108.627 108.800 0.059 0.000 2.514 143 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.217 143 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.217 143 G C -0.554 174.285 174.900 -0.100 0.000 1.198 143 G CA 1.050 45.990 45.100 -0.266 0.000 0.780 143 G HN 0.398 nan 8.290 nan 0.000 0.565 144 P HA -0.104 nan 4.420 nan 0.000 0.218 144 P C 1.243 178.552 177.300 0.015 0.000 1.149 144 P CA 0.956 64.061 63.100 0.008 0.000 0.817 144 P CB -0.083 31.646 31.700 0.049 0.000 0.785 145 W N 0.375 121.592 121.300 -0.137 0.000 2.355 145 W HA -0.138 4.561 4.660 0.064 0.000 0.309 145 W C 1.895 178.281 176.519 -0.221 0.000 1.206 145 W CA 1.302 58.545 57.345 -0.169 0.000 1.284 145 W CB -0.817 28.534 29.460 -0.181 0.000 1.145 145 W HN -0.220 nan 8.180 nan 0.000 0.502 146 L N 0.532 121.773 121.223 0.031 0.000 2.083 146 L HA -0.203 4.135 4.340 -0.003 0.000 0.209 146 L C 2.651 179.198 176.870 -0.539 0.000 1.083 146 L CA 1.394 56.059 54.840 -0.290 0.000 0.752 146 L CB -1.348 40.649 42.059 -0.103 0.000 0.899 146 L HN 0.098 nan 8.230 nan 0.000 0.433 147 A N -0.884 121.793 122.820 -0.238 0.000 2.121 147 A HA -0.058 4.260 4.320 -0.003 0.000 0.218 147 A C 2.186 179.654 177.584 -0.193 0.000 1.154 147 A CA 1.398 53.379 52.037 -0.094 0.000 0.679 147 A CB -0.341 18.671 19.000 0.019 0.000 0.795 147 A HN 0.248 nan 8.150 nan 0.000 0.458 148 V N -0.941 118.776 119.914 -0.327 0.000 2.690 148 V HA -0.013 4.105 4.120 -0.003 0.000 0.240 148 V C 2.272 178.065 176.094 -0.502 0.000 1.078 148 V CA 1.173 63.264 62.300 -0.348 0.000 1.102 148 V CB -0.364 31.266 31.823 -0.321 0.000 0.800 148 V HN 0.396 nan 8.190 nan 0.000 0.479 149 E N 0.416 120.148 120.200 -0.781 0.000 2.107 149 E HA -0.071 4.277 4.350 -0.003 0.000 0.191 149 E C 2.250 178.422 176.600 -0.714 0.000 0.982 149 E CA 0.998 56.862 56.400 -0.893 0.000 0.809 149 E CB -0.154 28.573 29.700 -1.621 0.000 0.756 149 E HN 0.375 nan 8.360 nan 0.000 0.459 150 I N 1.114 121.215 120.570 -0.783 0.000 2.202 150 I HA -0.138 4.031 4.170 -0.003 0.000 0.242 150 I C -0.649 175.111 176.117 -0.595 0.000 1.091 150 I CA 0.759 61.630 61.300 -0.715 0.000 1.368 150 I CB -2.513 34.918 38.000 -0.949 0.000 1.058 150 I HN -0.008 nan 8.210 nan 0.000 0.410 151 P HA -0.170 nan 4.420 nan 0.000 0.216 151 P C 1.320 178.411 177.300 -0.348 0.000 1.150 151 P CA 1.582 64.376 63.100 -0.509 0.000 0.837 151 P CB 0.054 31.579 31.700 -0.292 0.000 0.786 152 D N -0.909 119.301 120.400 -0.316 0.000 2.117 152 D HA -0.118 4.520 4.640 -0.003 0.000 0.198 152 D C 1.809 177.984 176.300 -0.207 0.000 0.982 152 D CA 0.982 54.841 54.000 -0.235 0.000 0.828 152 D CB -0.626 40.026 40.800 -0.245 0.000 0.967 152 D HN 0.033 nan 8.370 nan 0.000 0.464 153 L N -0.007 121.065 121.223 -0.251 0.000 2.093 153 L HA -0.088 4.250 4.340 -0.003 0.000 0.208 153 L C 2.476 179.267 176.870 -0.131 0.000 1.085 153 L CA 0.553 55.289 54.840 -0.173 0.000 0.755 153 L CB -0.345 41.611 42.059 -0.173 0.000 0.904 153 L HN 0.151 nan 8.230 nan 0.000 0.435 154 I N 0.164 120.612 120.570 -0.204 0.000 2.179 154 I HA -0.325 3.843 4.170 -0.003 0.000 0.242 154 I C 2.769 178.859 176.117 -0.045 0.000 1.088 154 I CA 1.535 62.756 61.300 -0.132 0.000 1.357 154 I CB -0.282 37.564 38.000 -0.257 0.000 1.051 154 I HN 0.388 nan 8.210 nan 0.000 0.409 155 Q N 1.296 121.051 119.800 -0.076 0.000 2.167 155 Q HA -0.187 4.151 4.340 -0.003 0.000 0.202 155 Q C 1.853 177.842 176.000 -0.017 0.000 0.970 155 Q CA 1.431 57.219 55.803 -0.026 0.000 0.855 155 Q CB -0.374 28.343 28.738 -0.036 0.000 0.911 155 Q HN 0.366 nan 8.270 nan 0.000 0.438 156 K N 0.016 120.394 120.400 -0.036 0.000 2.366 156 K HA 0.075 4.393 4.320 -0.003 0.000 0.198 156 K C 0.816 177.418 176.600 0.003 0.000 1.044 156 K CA 0.518 56.792 56.287 -0.022 0.000 0.973 156 K CB 0.015 32.492 32.500 -0.039 0.000 0.767 156 K HN 0.517 nan 8.250 nan 0.000 0.475 157 G N 1.435 110.245 108.800 0.017 0.000 2.143 157 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.248 157 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.248 157 G C 0.635 175.570 174.900 0.057 0.000 0.991 157 G CA 0.453 45.582 45.100 0.049 0.000 0.689 157 G HN 0.275 nan 8.290 nan 0.000 0.522 158 V N -1.706 118.234 119.914 0.044 0.000 3.647 158 V HA 0.665 4.784 4.120 -0.003 0.000 0.279 158 V C 1.035 177.180 176.094 0.084 0.000 1.314 158 V CA 0.695 63.024 62.300 0.049 0.000 1.125 158 V CB -0.662 31.175 31.823 0.024 0.000 0.907 158 V HN 1.024 nan 8.190 nan 0.000 0.434 159 I N -2.444 118.199 120.570 0.122 0.000 3.042 159 I HA 0.742 4.911 4.170 -0.003 0.000 0.310 159 I C -0.926 175.354 176.117 0.271 0.000 1.117 159 I CA -1.039 60.382 61.300 0.201 0.000 1.003 159 I CB 2.278 40.443 38.000 0.275 0.000 1.228 159 I HN -0.011 nan 8.210 nan 0.000 0.443 160 Q N 2.279 122.238 119.800 0.265 0.000 2.394 160 Q HA 0.366 4.704 4.340 -0.003 0.000 0.273 160 Q C -1.117 174.930 176.000 0.078 0.000 1.089 160 Q CA -0.914 55.003 55.803 0.190 0.000 0.812 160 Q CB 2.185 30.930 28.738 0.012 0.000 1.353 160 Q HN 0.732 nan 8.270 nan 0.000 0.438 161 H N 0.801 119.750 119.070 -0.202 0.000 2.679 161 H HA 0.123 4.677 4.556 -0.003 0.000 0.369 161 H C 0.025 175.191 175.328 -0.269 0.000 1.178 161 H CA 0.139 55.803 56.048 -0.641 0.000 1.419 161 H CB 1.257 30.570 29.762 -0.748 0.000 1.458 161 H HN 0.681 nan 8.280 nan 0.000 0.605 162 K N 0.616 120.909 120.400 -0.180 0.000 2.128 162 K HA -0.019 4.299 4.320 -0.003 0.000 0.202 162 K C 0.053 176.649 176.600 -0.007 0.000 1.050 162 K CA 0.903 57.138 56.287 -0.087 0.000 0.966 162 K CB 0.431 32.935 32.500 0.007 0.000 0.759 162 K HN 0.890 nan 8.250 nan 0.000 0.454 163 E N -0.113 120.138 120.200 0.086 0.000 2.412 163 E HA 0.264 4.613 4.350 -0.003 0.000 0.279 163 E C -1.520 175.132 176.600 0.086 0.000 0.984 163 E CA -1.051 55.418 56.400 0.116 0.000 0.788 163 E CB 1.489 31.211 29.700 0.036 0.000 1.277 163 E HN -0.135 nan 8.360 nan 0.000 0.455 164 K N 0.508 120.924 120.400 0.028 0.000 2.087 164 K HA 0.540 4.858 4.320 -0.003 0.000 0.255 164 K C -0.798 175.772 176.600 -0.050 0.000 0.988 164 K CA -0.647 55.593 56.287 -0.078 0.000 0.915 164 K CB 1.381 33.833 32.500 -0.080 0.000 1.043 164 K HN 0.499 nan 8.250 nan 0.000 0.457 165 C N 1.600 120.864 119.300 -0.060 0.000 2.456 165 C HA 0.385 4.844 4.460 -0.003 0.000 0.325 165 C C 0.274 175.238 174.990 -0.043 0.000 1.217 165 C CA -1.223 57.769 59.018 -0.044 0.000 1.687 165 C CB 0.653 28.370 27.740 -0.038 0.000 2.270 165 C HN 0.765 nan 8.230 nan 0.000 0.499 166 N N 0.000 118.679 118.700 -0.036 0.000 1.763 166 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 166 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 166 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 166 N HN 0.000 nan 8.380 nan 0.000 0.667