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 2oju_1_B DATA FIRST_RESID 1 DATA SEQUENCE SRVDGGMSVT LHTDVGDIKI EVFcERTPKT cENFLALCAS NYYNGCIFHR DATA SEQUENCE NIKGFMVQTG DPTGTGRGGN SIWGKKFEDE YSEYLKHNVR GVVSMANNGP DATA SEQUENCE NTNGSQFFIT YGKQPHLDMK YTVFGKVIDG LETLDELEKL PVNEKTYRPL DATA SEQUENCE NDVHIKDITI HANPFA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.014 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 2 R N 1.553 122.051 120.500 -0.004 0.000 2.700 2 R HA 0.872 5.212 4.340 0.000 0.000 0.253 2 R C -0.121 176.178 176.300 -0.002 0.000 1.091 2 R CA -0.716 55.383 56.100 -0.002 0.000 1.104 2 R CB 0.002 30.316 30.300 0.022 0.000 1.202 2 R HN 1.181 nan 8.270 nan 0.000 0.532 3 V N -2.051 117.866 119.914 0.005 0.000 2.628 3 V HA 0.499 4.619 4.120 0.000 0.000 0.306 3 V C -0.958 175.235 176.094 0.164 0.000 1.045 3 V CA -1.009 61.309 62.300 0.030 0.000 0.905 3 V CB 1.639 33.388 31.823 -0.124 0.000 0.997 3 V HN 0.834 nan 8.190 nan 0.000 0.436 4 D N 2.814 123.317 120.400 0.172 0.000 2.440 4 D HA 0.571 5.211 4.640 0.000 0.000 0.239 4 D C 0.921 177.349 176.300 0.213 0.000 1.084 4 D CA 0.220 54.327 54.000 0.178 0.000 0.843 4 D CB 1.658 42.520 40.800 0.104 0.000 1.097 4 D HN 0.822 nan 8.370 nan 0.000 0.531 5 G N 2.499 111.431 108.800 0.220 0.000 2.920 5 G HA2 0.439 4.399 3.960 0.000 0.000 0.208 5 G HA3 0.439 4.399 3.960 0.000 0.000 0.208 5 G C 0.927 175.857 174.900 0.050 0.000 1.159 5 G CA 0.192 45.362 45.100 0.116 0.000 0.784 5 G HN 0.977 nan 8.290 nan 0.000 0.535 6 G N -0.577 108.261 108.800 0.063 0.000 2.750 6 G HA2 -0.143 3.817 3.960 0.000 0.000 0.228 6 G HA3 -0.143 3.817 3.960 0.000 0.000 0.228 6 G C -0.228 174.693 174.900 0.035 0.000 1.367 6 G CA -0.112 45.023 45.100 0.057 0.000 0.871 6 G HN 0.404 nan 8.290 nan 0.000 0.560 7 M N 0.696 120.324 119.600 0.046 0.000 2.478 7 M HA 0.683 5.163 4.480 0.000 0.000 0.327 7 M C 0.539 176.869 176.300 0.050 0.000 1.187 7 M CA 0.125 55.454 55.300 0.048 0.000 1.022 7 M CB 2.290 34.919 32.600 0.048 0.000 1.629 7 M HN 1.440 nan 8.290 nan 0.000 0.461 8 S N 0.648 116.396 115.700 0.080 0.000 2.607 8 S HA 0.924 5.394 4.470 0.000 0.000 0.273 8 S C -1.045 173.665 174.600 0.184 0.000 1.148 8 S CA -0.913 57.344 58.200 0.095 0.000 0.833 8 S CB 1.488 64.715 63.200 0.045 0.000 1.130 8 S HN 0.955 nan 8.310 nan 0.000 0.470 9 V N -1.556 118.465 119.914 0.178 0.000 3.040 9 V HA 0.909 5.029 4.120 0.000 0.000 0.312 9 V C -0.800 175.373 176.094 0.132 0.000 1.115 9 V CA -0.537 61.835 62.300 0.120 0.000 0.998 9 V CB 1.586 33.434 31.823 0.042 0.000 1.042 9 V HN 0.978 nan 8.190 nan 0.000 0.433 10 T N 4.601 119.168 114.554 0.022 0.000 2.791 10 T HA 0.585 4.935 4.350 0.000 0.000 0.288 10 T C -0.359 174.155 174.700 -0.311 0.000 0.999 10 T CA -0.261 61.804 62.100 -0.058 0.000 0.952 10 T CB 0.835 69.725 68.868 0.037 0.000 0.938 10 T HN 0.670 nan 8.240 nan 0.000 0.444 11 L N 4.773 125.903 121.223 -0.156 0.000 2.313 11 L HA 0.326 4.666 4.340 0.000 0.000 0.282 11 L C 0.323 177.104 176.870 -0.147 0.000 1.092 11 L CA -0.681 54.104 54.840 -0.093 0.000 0.831 11 L CB 0.297 42.421 42.059 0.109 0.000 1.159 11 L HN 0.552 nan 8.230 nan 0.000 0.442 12 H N 2.372 121.513 119.070 0.117 0.000 2.741 12 H HA 0.223 4.779 4.556 0.000 0.000 0.282 12 H C 0.298 175.704 175.328 0.131 0.000 1.122 12 H CA -0.300 55.811 56.048 0.106 0.000 1.293 12 H CB 0.783 30.588 29.762 0.073 0.000 1.415 12 H HN 0.574 nan 8.280 nan 0.000 0.472 13 T N -0.967 113.735 114.554 0.247 0.000 2.944 13 T HA 0.107 4.457 4.350 0.000 0.000 0.284 13 T C 1.009 175.837 174.700 0.213 0.000 1.010 13 T CA -0.895 61.362 62.100 0.261 0.000 1.025 13 T CB 1.579 70.643 68.868 0.326 0.000 1.079 13 T HN 0.193 nan 8.240 nan 0.000 0.516 14 D N 0.210 120.747 120.400 0.228 0.000 2.309 14 D HA -0.054 4.586 4.640 0.000 0.000 0.212 14 D C 1.648 178.028 176.300 0.134 0.000 0.968 14 D CA 1.138 55.246 54.000 0.180 0.000 0.882 14 D CB -0.057 40.879 40.800 0.227 0.000 0.918 14 D HN 0.562 nan 8.370 nan 0.000 0.503 15 V N -4.198 115.794 119.914 0.130 0.000 3.159 15 V HA 0.690 4.810 4.120 0.000 0.000 0.333 15 V C 0.607 176.747 176.094 0.078 0.000 1.424 15 V CA 0.212 62.563 62.300 0.084 0.000 1.125 15 V CB 0.439 32.294 31.823 0.053 0.000 1.075 15 V HN 0.116 nan 8.190 nan 0.000 0.482 16 G N -0.267 108.595 108.800 0.104 0.000 2.353 16 G HA2 0.133 4.093 3.960 0.000 0.000 0.424 16 G HA3 0.133 4.093 3.960 0.000 0.000 0.424 16 G C -1.985 172.991 174.900 0.127 0.000 1.320 16 G CA -0.471 44.690 45.100 0.100 0.000 0.995 16 G HN 0.205 nan 8.290 nan 0.000 0.580 17 D N -0.230 120.241 120.400 0.117 0.000 2.193 17 D HA 0.686 5.326 4.640 0.000 0.000 0.249 17 D C 0.116 176.456 176.300 0.067 0.000 1.034 17 D CA 0.114 54.181 54.000 0.112 0.000 0.902 17 D CB 1.784 42.667 40.800 0.138 0.000 1.182 17 D HN 0.459 nan 8.370 nan 0.000 0.436 18 I N 1.330 121.928 120.570 0.046 0.000 2.468 18 I HA 0.190 4.360 4.170 0.000 0.000 0.285 18 I C -0.052 176.075 176.117 0.016 0.000 1.039 18 I CA -0.716 60.607 61.300 0.037 0.000 1.074 18 I CB 1.965 40.005 38.000 0.067 0.000 1.228 18 I HN -0.071 nan 8.210 nan 0.000 0.436 19 K N 7.212 127.613 120.400 0.003 0.000 2.211 19 K HA 0.666 4.986 4.320 0.000 0.000 0.275 19 K C -1.134 175.447 176.600 -0.032 0.000 1.024 19 K CA -0.434 55.851 56.287 -0.003 0.000 0.887 19 K CB 1.189 33.670 32.500 -0.032 0.000 1.084 19 K HN 0.547 nan 8.250 nan 0.000 0.463 20 I N 3.330 123.884 120.570 -0.027 0.000 2.406 20 I HA 0.194 4.364 4.170 0.000 0.000 0.290 20 I C -0.093 175.951 176.117 -0.122 0.000 0.999 20 I CA -0.754 60.482 61.300 -0.106 0.000 1.124 20 I CB 1.857 39.779 38.000 -0.130 0.000 1.289 20 I HN 0.643 nan 8.210 nan 0.000 0.441 21 E N 5.592 125.663 120.200 -0.215 0.000 2.283 21 E HA 0.400 4.750 4.350 0.000 0.000 0.278 21 E C -1.399 174.939 176.600 -0.436 0.000 1.027 21 E CA -0.533 55.733 56.400 -0.223 0.000 0.843 21 E CB 1.588 31.189 29.700 -0.166 0.000 1.062 21 E HN 0.342 nan 8.360 nan 0.000 0.401 22 V N 5.692 125.449 119.914 -0.260 0.000 2.357 22 V HA 0.161 4.281 4.120 0.000 0.000 0.284 22 V C -0.534 175.490 176.094 -0.117 0.000 1.018 22 V CA -0.675 61.475 62.300 -0.249 0.000 0.841 22 V CB 0.614 32.462 31.823 0.041 0.000 0.991 22 V HN 0.584 nan 8.190 nan 0.000 0.437 23 F N 3.414 123.391 119.950 0.044 0.000 2.659 23 F HA 0.122 4.649 4.527 0.000 0.000 0.356 23 F C 1.561 177.406 175.800 0.074 0.000 1.273 23 F CA -0.543 57.485 58.000 0.047 0.000 1.243 23 F CB -0.965 38.051 39.000 0.028 0.000 1.683 23 F HN 0.460 nan 8.300 nan 0.000 0.679 24 c N 0.206 118.935 118.600 0.216 0.000 2.456 24 c HA -0.076 4.494 4.570 0.000 0.000 0.279 24 c C 2.394 176.563 174.090 0.131 0.000 1.427 24 c CA 0.374 56.795 56.329 0.152 0.000 1.778 24 c CB -0.536 42.040 42.510 0.111 0.000 1.842 24 c HN 0.594 nan 8.230 nan 0.000 0.531 25 E N 1.124 121.408 120.200 0.140 0.000 2.076 25 E HA -0.057 4.293 4.350 0.000 0.000 0.190 25 E C 2.327 178.983 176.600 0.094 0.000 0.979 25 E CA 0.937 57.396 56.400 0.098 0.000 0.807 25 E CB -0.254 29.494 29.700 0.081 0.000 0.761 25 E HN 0.672 nan 8.360 nan 0.000 0.454 26 R N 0.439 121.009 120.500 0.117 0.000 2.066 26 R HA 0.030 4.370 4.340 0.000 0.000 0.224 26 R C 1.225 177.598 176.300 0.121 0.000 1.122 26 R CA 1.411 57.575 56.100 0.105 0.000 0.974 26 R CB -0.266 30.084 30.300 0.084 0.000 0.871 26 R HN 0.091 nan 8.270 nan 0.000 0.435 27 T N -0.270 114.383 114.554 0.164 0.000 3.332 27 T HA 0.261 4.611 4.350 0.000 0.000 0.385 27 T C -1.997 172.782 174.700 0.132 0.000 1.695 27 T CA -1.992 60.198 62.100 0.151 0.000 1.397 27 T CB 1.444 70.436 68.868 0.207 0.000 1.100 27 T HN -0.093 nan 8.240 nan 0.000 0.669 28 P HA -0.141 nan 4.420 nan 0.000 0.214 28 P C 1.401 178.741 177.300 0.067 0.000 1.163 28 P CA 1.287 64.432 63.100 0.076 0.000 0.883 28 P CB 0.330 32.061 31.700 0.051 0.000 0.788 29 K N -0.688 119.740 120.400 0.047 0.000 2.057 29 K HA -0.054 4.266 4.320 0.000 0.000 0.207 29 K C 2.250 178.871 176.600 0.035 0.000 1.049 29 K CA 1.764 58.062 56.287 0.019 0.000 0.931 29 K CB -0.794 31.650 32.500 -0.094 0.000 0.714 29 K HN 0.165 nan 8.250 nan 0.000 0.440 30 T N 0.995 115.612 114.554 0.105 0.000 2.821 30 T HA -0.176 4.174 4.350 0.000 0.000 0.267 30 T C 2.156 176.800 174.700 -0.094 0.000 1.046 30 T CA 1.339 63.484 62.100 0.076 0.000 1.139 30 T CB -0.502 68.402 68.868 0.060 0.000 0.871 30 T HN 0.445 nan 8.240 nan 0.000 0.454 31 c N 2.358 120.968 118.600 0.016 0.000 2.436 31 c HA -0.057 4.513 4.570 0.000 0.000 0.277 31 c C 2.648 176.765 174.090 0.044 0.000 1.241 31 c CA 0.790 57.158 56.329 0.065 0.000 1.721 31 c CB -0.948 41.627 42.510 0.108 0.000 2.043 31 c HN 0.392 nan 8.230 nan 0.000 0.472 32 E N 1.177 121.394 120.200 0.030 0.000 2.077 32 E HA -0.200 4.150 4.350 0.000 0.000 0.193 32 E C 1.842 178.340 176.600 -0.171 0.000 0.989 32 E CA 1.806 58.198 56.400 -0.014 0.000 0.800 32 E CB -0.952 28.797 29.700 0.081 0.000 0.746 32 E HN 0.845 nan 8.360 nan 0.000 0.452 33 N N 0.248 118.796 118.700 -0.252 0.000 2.069 33 N HA -0.186 4.554 4.740 0.000 0.000 0.191 33 N C 1.648 176.998 175.510 -0.267 0.000 1.031 33 N CA 1.047 53.779 53.050 -0.530 0.000 0.852 33 N CB -0.334 37.818 38.487 -0.559 0.000 1.018 33 N HN 0.060 nan 8.380 nan 0.000 0.423 34 F N 0.333 120.114 119.950 -0.282 0.000 2.102 34 F HA -0.032 4.495 4.527 0.000 0.000 0.298 34 F C 1.807 177.547 175.800 -0.100 0.000 1.105 34 F CA 0.908 58.797 58.000 -0.185 0.000 1.239 34 F CB -0.506 38.324 39.000 -0.283 0.000 0.991 34 F HN 0.068 nan 8.300 nan 0.000 0.474 35 L N 0.356 121.501 121.223 -0.130 0.000 2.046 35 L HA -0.110 4.230 4.340 0.000 0.000 0.208 35 L C 2.696 179.415 176.870 -0.253 0.000 1.077 35 L CA 1.872 56.590 54.840 -0.204 0.000 0.747 35 L CB -1.896 40.119 42.059 -0.075 0.000 0.896 35 L HN 0.246 nan 8.230 nan 0.000 0.432 36 A N -0.823 121.832 122.820 -0.274 0.000 1.873 36 A HA -0.153 4.167 4.320 0.000 0.000 0.215 36 A C 2.306 179.682 177.584 -0.345 0.000 1.186 36 A CA 1.494 53.346 52.037 -0.310 0.000 0.616 36 A CB -0.702 18.055 19.000 -0.406 0.000 0.823 36 A HN 0.379 nan 8.150 nan 0.000 0.442 37 L N -0.877 120.090 121.223 -0.427 0.000 2.046 37 L HA -0.249 4.091 4.340 0.000 0.000 0.208 37 L C 2.748 179.376 176.870 -0.404 0.000 1.077 37 L CA 1.213 55.740 54.840 -0.522 0.000 0.747 37 L CB -0.833 40.779 42.059 -0.746 0.000 0.896 37 L HN 0.487 nan 8.230 nan 0.000 0.432 38 C N -0.057 119.035 119.300 -0.347 0.000 2.413 38 C HA -0.173 4.287 4.460 0.000 0.000 0.276 38 C C 3.105 177.999 174.990 -0.160 0.000 1.248 38 C CA 0.966 59.852 59.018 -0.220 0.000 1.742 38 C CB -0.910 26.609 27.740 -0.369 0.000 2.017 38 C HN 0.622 nan 8.230 nan 0.000 0.481 39 A N -0.551 122.161 122.820 -0.181 0.000 2.014 39 A HA -0.060 4.260 4.320 0.000 0.000 0.218 39 A C 2.130 179.646 177.584 -0.113 0.000 1.163 39 A CA 1.641 53.598 52.037 -0.133 0.000 0.652 39 A CB -0.438 18.482 19.000 -0.133 0.000 0.808 39 A HN 0.539 nan 8.150 nan 0.000 0.449 40 S N 0.299 115.918 115.700 -0.134 0.000 2.603 40 S HA 0.030 4.500 4.470 0.000 0.000 0.220 40 S C 0.535 175.100 174.600 -0.059 0.000 0.967 40 S CA 0.364 58.504 58.200 -0.099 0.000 0.920 40 S CB -0.259 62.868 63.200 -0.121 0.000 0.773 40 S HN 0.664 nan 8.310 nan 0.000 0.529 41 N N -0.528 118.138 118.700 -0.057 0.000 2.909 41 N HA -0.245 4.495 4.740 0.000 0.000 0.242 41 N C 0.499 175.992 175.510 -0.028 0.000 0.975 41 N CA 0.975 54.007 53.050 -0.030 0.000 0.921 41 N CB -1.526 36.943 38.487 -0.030 0.000 1.112 41 N HN 0.535 nan 8.380 nan 0.000 0.581 42 Y N 0.682 120.849 120.300 -0.223 0.000 2.132 42 Y HA -0.291 4.259 4.550 -0.000 0.000 0.280 42 Y C 1.838 177.604 175.900 -0.223 0.000 1.193 42 Y CA 2.278 60.203 58.100 -0.293 0.000 1.157 42 Y CB -0.341 37.815 38.460 -0.507 0.000 0.966 42 Y HN 0.268 nan 8.280 nan 0.000 0.511 43 Y N -0.619 119.743 120.300 0.103 0.000 2.490 43 Y HA 0.091 4.641 4.550 0.000 0.000 0.281 43 Y C 0.350 176.243 175.900 -0.012 0.000 1.174 43 Y CA -0.328 57.801 58.100 0.049 0.000 1.295 43 Y CB -0.889 37.654 38.460 0.137 0.000 1.062 43 Y HN -0.003 nan 8.280 nan 0.000 0.522 44 N N 0.561 119.317 118.700 0.093 0.000 2.452 44 N HA 0.315 5.055 4.740 0.000 0.000 0.266 44 N C 1.191 176.713 175.510 0.021 0.000 1.209 44 N CA 1.374 54.457 53.050 0.055 0.000 0.929 44 N CB 0.471 38.970 38.487 0.019 0.000 1.063 44 N HN 0.435 nan 8.380 nan 0.000 0.472 45 G N 0.850 109.677 108.800 0.044 0.000 2.194 45 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 45 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 45 G C 0.345 175.309 174.900 0.107 0.000 0.987 45 G CA -0.239 44.892 45.100 0.052 0.000 0.635 45 G HN 0.682 nan 8.290 nan 0.000 0.520 46 C N 1.559 120.888 119.300 0.048 0.000 2.662 46 C HA 0.572 5.032 4.460 0.000 0.000 0.420 46 C C 1.108 176.034 174.990 -0.107 0.000 1.314 46 C CA 0.366 59.369 59.018 -0.025 0.000 1.963 46 C CB -0.914 26.807 27.740 -0.031 0.000 2.686 46 C HN 0.633 nan 8.230 nan 0.000 0.609 47 I N 0.369 120.846 120.570 -0.155 0.000 2.863 47 I HA 0.589 4.759 4.170 0.000 0.000 0.311 47 I C -0.750 175.238 176.117 -0.216 0.000 1.026 47 I CA -0.632 60.532 61.300 -0.227 0.000 1.077 47 I CB 0.498 38.373 38.000 -0.208 0.000 1.262 47 I HN 0.386 nan 8.210 nan 0.000 0.461 48 F N 3.588 123.519 119.950 -0.032 0.000 2.462 48 F HA 0.230 4.757 4.527 0.000 0.000 0.354 48 F C 1.634 177.424 175.800 -0.017 0.000 1.192 48 F CA -0.187 57.790 58.000 -0.038 0.000 1.173 48 F CB -0.133 38.826 39.000 -0.068 0.000 1.402 48 F HN 0.605 nan 8.300 nan 0.000 0.595 49 H N 1.732 120.830 119.070 0.047 0.000 2.563 49 H HA 0.108 4.664 4.556 0.000 0.000 0.272 49 H C 0.273 175.645 175.328 0.072 0.000 1.005 49 H CA 0.244 56.316 56.048 0.041 0.000 1.171 49 H CB 0.130 29.897 29.762 0.009 0.000 1.351 49 H HN 0.535 nan 8.280 nan 0.000 0.602 50 R N 0.651 120.992 120.500 -0.264 0.000 2.659 50 R HA 0.186 4.526 4.340 0.000 0.000 0.290 50 R C -1.968 174.277 176.300 -0.091 0.000 1.253 50 R CA -0.468 55.546 56.100 -0.145 0.000 1.010 50 R CB 0.764 30.903 30.300 -0.270 0.000 1.236 50 R HN 0.106 nan 8.270 nan 0.000 0.413 51 N N 5.122 123.847 118.700 0.040 0.000 2.569 51 N HA 0.343 5.083 4.740 0.000 0.000 0.254 51 N C -1.232 174.331 175.510 0.089 0.000 1.004 51 N CA -0.482 52.601 53.050 0.055 0.000 0.904 51 N CB 0.885 39.420 38.487 0.080 0.000 1.165 51 N HN 0.535 nan 8.380 nan 0.000 0.513 52 I N 2.613 123.191 120.570 0.012 0.000 2.337 52 I HA 0.194 4.364 4.170 0.000 0.000 0.285 52 I C 0.603 176.811 176.117 0.151 0.000 1.041 52 I CA -0.877 60.390 61.300 -0.055 0.000 1.199 52 I CB 0.743 38.641 38.000 -0.171 0.000 1.370 52 I HN 0.349 nan 8.210 nan 0.000 0.470 53 K N 4.787 125.229 120.400 0.070 0.000 2.550 53 K HA 0.008 4.328 4.320 0.000 0.000 0.280 53 K C 1.317 177.937 176.600 0.033 0.000 0.987 53 K CA 1.450 57.705 56.287 -0.054 0.000 1.048 53 K CB 0.254 32.715 32.500 -0.065 0.000 0.879 53 K HN 0.887 nan 8.250 nan 0.000 0.491 54 G N 3.454 112.248 108.800 -0.009 0.000 2.284 54 G HA2 -0.342 3.618 3.960 0.000 0.000 0.261 54 G HA3 -0.342 3.618 3.960 0.000 0.000 0.261 54 G C 0.328 175.407 174.900 0.300 0.000 0.997 54 G CA 0.497 45.662 45.100 0.110 0.000 0.621 54 G HN 0.628 nan 8.290 nan 0.000 0.534 55 F N 1.134 121.182 119.950 0.163 0.000 2.453 55 F HA 0.751 5.278 4.527 0.000 0.000 0.239 55 F C 0.781 176.636 175.800 0.092 0.000 1.013 55 F CA 1.417 59.471 58.000 0.091 0.000 1.025 55 F CB 0.035 39.007 39.000 -0.047 0.000 1.214 55 F HN 0.508 nan 8.300 nan 0.000 0.681 56 M N -0.017 119.329 119.600 -0.425 0.000 2.732 56 M HA 0.505 4.985 4.480 0.000 0.000 0.272 56 M C -2.164 173.774 176.300 -0.603 0.000 1.203 56 M CA -0.937 53.924 55.300 -0.731 0.000 0.841 56 M CB 1.673 33.709 32.600 -0.939 0.000 1.685 56 M HN -0.008 nan 8.290 nan 0.000 0.492 57 V N 1.351 120.887 119.914 -0.631 0.000 2.459 57 V HA 0.715 4.835 4.120 0.000 0.000 0.295 57 V C -1.262 174.719 176.094 -0.188 0.000 1.029 57 V CA -0.039 62.050 62.300 -0.351 0.000 0.874 57 V CB 1.798 33.386 31.823 -0.391 0.000 0.985 57 V HN 1.046 nan 8.190 nan 0.000 0.438 58 Q N 4.338 124.034 119.800 -0.173 0.000 2.342 58 Q HA 0.705 5.045 4.340 0.000 0.000 0.267 58 Q C -0.751 175.135 176.000 -0.190 0.000 1.038 58 Q CA -0.297 55.396 55.803 -0.183 0.000 0.832 58 Q CB 2.289 30.842 28.738 -0.308 0.000 1.323 58 Q HN 0.905 nan 8.270 nan 0.000 0.448 59 T N 0.431 114.849 114.554 -0.226 0.000 2.612 59 T HA 0.611 4.961 4.350 0.000 0.000 0.296 59 T C -0.174 174.335 174.700 -0.320 0.000 1.148 59 T CA 0.512 62.465 62.100 -0.246 0.000 1.077 59 T CB 0.888 69.358 68.868 -0.664 0.000 1.591 59 T HN 1.086 nan 8.240 nan 0.000 0.479 60 G N 1.567 110.171 108.800 -0.327 0.000 2.141 60 G HA2 -0.100 3.860 3.960 0.000 0.000 0.231 60 G HA3 -0.100 3.860 3.960 0.000 0.000 0.231 60 G C -0.420 174.633 174.900 0.255 0.000 0.984 60 G CA 0.422 45.539 45.100 0.029 0.000 0.660 60 G HN 0.802 nan 8.290 nan 0.000 0.525 61 D N 0.055 120.481 120.400 0.042 0.000 2.414 61 D HA 0.543 5.183 4.640 0.000 0.000 0.232 61 D C -0.678 175.570 176.300 -0.087 0.000 1.070 61 D CA -2.132 51.845 54.000 -0.038 0.000 0.839 61 D CB 1.761 42.398 40.800 -0.272 0.000 1.079 61 D HN 0.053 nan 8.370 nan 0.000 0.521 62 P HA -0.143 nan 4.420 nan 0.000 0.214 62 P C 1.398 178.623 177.300 -0.125 0.000 1.163 62 P CA 1.895 64.877 63.100 -0.195 0.000 0.883 62 P CB -0.006 31.477 31.700 -0.361 0.000 0.788 63 T N -4.020 110.471 114.554 -0.105 0.000 2.897 63 T HA -0.050 4.300 4.350 0.000 0.000 0.271 63 T C 1.757 176.407 174.700 -0.084 0.000 1.084 63 T CA 1.390 63.444 62.100 -0.077 0.000 1.123 63 T CB -1.596 67.237 68.868 -0.058 0.000 0.865 63 T HN 0.312 nan 8.240 nan 0.000 0.496 64 G N 0.715 109.437 108.800 -0.129 0.000 2.196 64 G HA2 -0.386 3.574 3.960 0.000 0.000 0.268 64 G HA3 -0.386 3.574 3.960 0.000 0.000 0.268 64 G C 1.137 175.957 174.900 -0.134 0.000 0.975 64 G CA 1.464 46.483 45.100 -0.136 0.000 0.648 64 G HN 1.042 nan 8.290 nan 0.000 0.538 65 T N -3.057 111.423 114.554 -0.125 0.000 2.643 65 T HA 0.383 4.733 4.350 0.000 0.000 0.256 65 T C 2.263 176.908 174.700 -0.091 0.000 1.061 65 T CA 2.513 64.572 62.100 -0.070 0.000 1.163 65 T CB -0.150 68.695 68.868 -0.039 0.000 0.865 65 T HN 1.978 nan 8.240 nan 0.000 0.407 66 G N 1.336 110.037 108.800 -0.165 0.000 3.578 66 G HA2 -0.039 3.921 3.960 0.000 0.000 0.220 66 G HA3 -0.039 3.921 3.960 0.000 0.000 0.220 66 G C 0.883 175.772 174.900 -0.018 0.000 0.933 66 G CA 0.082 45.111 45.100 -0.118 0.000 0.847 66 G HN 0.770 nan 8.290 nan 0.000 0.612 67 R N 0.501 120.990 120.500 -0.018 0.000 2.629 67 R HA 0.545 4.885 4.340 0.000 0.000 0.386 67 R C 0.777 177.091 176.300 0.024 0.000 1.071 67 R CA 0.234 56.348 56.100 0.024 0.000 1.104 67 R CB 0.795 31.115 30.300 0.033 0.000 1.370 67 R HN 0.348 nan 8.270 nan 0.000 0.574 68 G N -0.235 108.564 108.800 -0.001 0.000 2.601 68 G HA2 0.651 4.611 3.960 0.000 0.000 0.317 68 G HA3 0.651 4.611 3.960 0.000 0.000 0.317 68 G C -0.335 174.615 174.900 0.083 0.000 1.246 68 G CA -0.526 44.590 45.100 0.027 0.000 1.012 68 G HN 0.436 nan 8.290 nan 0.000 0.494 69 G N -1.120 107.763 108.800 0.139 0.000 2.587 69 G HA2 0.165 4.125 3.960 0.000 0.000 0.686 69 G HA3 0.165 4.125 3.960 0.000 0.000 0.686 69 G C -0.914 174.116 174.900 0.217 0.000 1.236 69 G CA 0.006 45.266 45.100 0.266 0.000 0.820 69 G HN 1.016 nan 8.290 nan 0.000 0.645 70 N N -1.689 117.129 118.700 0.196 0.000 3.116 70 N HA 0.688 5.428 4.740 0.000 0.000 0.244 70 N C 0.170 175.657 175.510 -0.038 0.000 1.485 70 N CA -0.228 52.880 53.050 0.096 0.000 0.884 70 N CB 1.514 40.053 38.487 0.088 0.000 1.415 70 N HN 1.221 nan 8.380 nan 0.000 0.524 71 S N 0.282 116.014 115.700 0.053 0.000 2.652 71 S HA 0.243 4.713 4.470 0.000 0.000 0.270 71 S C 1.227 175.656 174.600 -0.285 0.000 1.243 71 S CA -0.531 57.648 58.200 -0.033 0.000 0.999 71 S CB 1.188 64.586 63.200 0.330 0.000 0.973 71 S HN 0.568 nan 8.310 nan 0.000 0.544 72 I N 0.614 120.817 120.570 -0.612 0.000 2.315 72 I HA -0.099 4.071 4.170 0.000 0.000 0.251 72 I C 1.367 177.168 176.117 -0.526 0.000 1.125 72 I CA 1.307 62.191 61.300 -0.693 0.000 1.392 72 I CB -0.342 37.076 38.000 -0.970 0.000 1.065 72 I HN 0.718 nan 8.210 nan 0.000 0.424 73 W N 0.661 121.882 121.300 -0.133 0.000 3.077 73 W HA 0.297 4.957 4.660 -0.000 0.000 0.245 73 W C 1.834 178.328 176.519 -0.043 0.000 1.316 73 W CA 0.813 58.106 57.345 -0.086 0.000 1.537 73 W CB -1.209 28.198 29.460 -0.089 0.000 1.131 73 W HN 0.419 nan 8.180 nan 0.000 0.695 74 G N 1.460 110.318 108.800 0.097 0.000 2.155 74 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 74 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 74 G C 0.131 175.108 174.900 0.127 0.000 0.983 74 G CA 0.497 45.646 45.100 0.082 0.000 0.676 74 G HN 0.313 nan 8.290 nan 0.000 0.528 75 K N -0.243 120.276 120.400 0.199 0.000 2.525 75 K HA 0.395 4.715 4.320 0.000 0.000 0.254 75 K C -0.227 176.528 176.600 0.258 0.000 0.934 75 K CA -1.239 55.155 56.287 0.179 0.000 0.802 75 K CB 1.676 34.261 32.500 0.141 0.000 1.295 75 K HN -0.015 nan 8.250 nan 0.000 0.433 76 K N 2.153 122.666 120.400 0.188 0.000 2.485 76 K HA 0.092 4.413 4.320 0.000 0.000 0.277 76 K C 0.061 176.793 176.600 0.221 0.000 0.990 76 K CA 0.422 56.813 56.287 0.173 0.000 0.994 76 K CB -0.135 32.398 32.500 0.054 0.000 0.906 76 K HN 0.477 nan 8.250 nan 0.000 0.488 77 F N -1.304 118.687 119.950 0.068 0.000 2.618 77 F HA 0.485 5.012 4.527 -0.000 0.000 0.332 77 F C 0.108 175.896 175.800 -0.019 0.000 1.061 77 F CA -1.704 56.297 58.000 0.001 0.000 0.974 77 F CB 0.218 39.209 39.000 -0.015 0.000 1.310 77 F HN 0.292 nan 8.300 nan 0.000 0.491 78 E N 0.449 120.696 120.200 0.079 0.000 2.442 78 E HA 0.090 4.440 4.350 0.000 0.000 0.260 78 E C -0.795 175.740 176.600 -0.109 0.000 1.148 78 E CA -0.009 56.374 56.400 -0.030 0.000 0.976 78 E CB 0.098 29.798 29.700 -0.000 0.000 0.967 78 E HN 0.437 nan 8.360 nan 0.000 0.454 79 D N 1.096 121.381 120.400 -0.192 0.000 2.312 79 D HA 0.146 4.786 4.640 0.000 0.000 0.248 79 D C -0.380 175.702 176.300 -0.363 0.000 1.086 79 D CA -0.039 53.732 54.000 -0.382 0.000 0.948 79 D CB 0.817 41.224 40.800 -0.655 0.000 1.162 79 D HN 0.345 nan 8.370 nan 0.000 0.446 80 E N 1.108 121.049 120.200 -0.432 0.000 2.460 80 E HA 0.181 4.531 4.350 0.000 0.000 0.249 80 E C -1.071 175.403 176.600 -0.211 0.000 0.962 80 E CA -0.485 55.787 56.400 -0.213 0.000 0.787 80 E CB 0.893 30.582 29.700 -0.019 0.000 1.341 80 E HN 0.296 nan 8.360 nan 0.000 0.407 81 Y N 0.650 120.985 120.300 0.059 0.000 2.403 81 Y HA 0.538 5.088 4.550 0.000 0.000 0.323 81 Y C 0.601 176.518 175.900 0.028 0.000 1.226 81 Y CA -0.934 57.194 58.100 0.047 0.000 1.235 81 Y CB 2.022 40.498 38.460 0.027 0.000 1.248 81 Y HN 0.252 nan 8.280 nan 0.000 0.489 82 S N 0.316 116.131 115.700 0.193 0.000 2.572 82 S HA 0.209 4.679 4.470 0.000 0.000 0.274 82 S C 0.236 174.817 174.600 -0.032 0.000 1.150 82 S CA -0.752 57.491 58.200 0.071 0.000 0.944 82 S CB 0.672 63.925 63.200 0.088 0.000 1.071 82 S HN 0.803 nan 8.310 nan 0.000 0.479 83 E N 2.752 122.830 120.200 -0.203 0.000 2.401 83 E HA -0.155 4.195 4.350 0.000 0.000 0.199 83 E C 0.009 176.340 176.600 -0.447 0.000 1.023 83 E CA 1.337 57.519 56.400 -0.362 0.000 0.859 83 E CB -0.347 29.044 29.700 -0.515 0.000 0.780 83 E HN 0.786 nan 8.360 nan 0.000 0.523 84 Y N 0.592 120.881 120.300 -0.019 0.000 2.458 84 Y HA 0.353 4.903 4.550 0.000 0.000 0.256 84 Y C 0.464 176.311 175.900 -0.087 0.000 1.159 84 Y CA -0.223 57.845 58.100 -0.054 0.000 1.261 84 Y CB 0.650 39.064 38.460 -0.077 0.000 1.119 84 Y HN -0.054 nan 8.280 nan 0.000 0.524 85 L N 1.839 123.080 121.223 0.029 0.000 2.295 85 L HA 0.442 4.782 4.340 0.000 0.000 0.281 85 L C -0.554 176.309 176.870 -0.011 0.000 1.018 85 L CA -0.253 54.578 54.840 -0.015 0.000 0.841 85 L CB 1.046 43.114 42.059 0.014 0.000 1.218 85 L HN -0.028 nan 8.230 nan 0.000 0.424 86 K N 1.046 121.422 120.400 -0.040 0.000 2.508 86 K HA 0.411 4.731 4.320 0.000 0.000 0.260 86 K C -1.063 175.494 176.600 -0.071 0.000 0.949 86 K CA -1.073 55.206 56.287 -0.014 0.000 0.834 86 K CB 1.992 34.527 32.500 0.058 0.000 1.365 86 K HN 0.375 nan 8.250 nan 0.000 0.437 87 H N 1.364 120.472 119.070 0.063 0.000 2.998 87 H HA 0.061 4.617 4.556 0.000 0.000 0.241 87 H C 0.482 175.847 175.328 0.062 0.000 1.852 87 H CA -0.072 56.012 56.048 0.060 0.000 1.419 87 H CB -0.743 29.068 29.762 0.082 0.000 1.793 87 H HN 0.556 nan 8.280 nan 0.000 0.553 88 N N -0.000 118.767 118.700 0.112 0.000 2.197 88 N HA 0.078 4.818 4.740 0.000 0.000 0.201 88 N C -0.076 175.481 175.510 0.078 0.000 1.148 88 N CA -0.025 53.083 53.050 0.096 0.000 0.883 88 N CB 1.182 39.711 38.487 0.070 0.000 1.012 88 N HN 0.196 nan 8.380 nan 0.000 0.507 89 V N 0.803 120.757 119.914 0.068 0.000 3.130 89 V HA 0.330 4.450 4.120 0.000 0.000 0.310 89 V C -1.037 175.092 176.094 0.057 0.000 1.158 89 V CA -1.218 61.116 62.300 0.057 0.000 1.029 89 V CB 2.574 34.420 31.823 0.039 0.000 1.057 89 V HN 0.158 nan 8.190 nan 0.000 0.436 90 R N 2.364 122.900 120.500 0.059 0.000 2.404 90 R HA 0.476 4.816 4.340 0.000 0.000 0.315 90 R C 0.704 177.021 176.300 0.028 0.000 1.032 90 R CA 1.233 57.372 56.100 0.065 0.000 0.992 90 R CB 0.114 30.463 30.300 0.081 0.000 0.959 90 R HN 1.573 nan 8.270 nan 0.000 0.428 91 G N 2.610 111.407 108.800 -0.005 0.000 2.164 91 G HA2 -0.201 3.759 3.960 0.000 0.000 0.154 91 G HA3 -0.201 3.759 3.960 0.000 0.000 0.154 91 G C -0.215 174.616 174.900 -0.116 0.000 1.014 91 G CA -0.204 44.863 45.100 -0.055 0.000 0.683 91 G HN 0.524 nan 8.290 nan 0.000 0.500 92 V N 0.835 120.679 119.914 -0.117 0.000 2.811 92 V HA 0.479 4.599 4.120 0.000 0.000 0.302 92 V C 0.781 176.665 176.094 -0.351 0.000 1.063 92 V CA -0.197 61.982 62.300 -0.202 0.000 1.088 92 V CB 1.783 33.500 31.823 -0.177 0.000 0.982 92 V HN 0.262 nan 8.190 nan 0.000 0.485 93 V N 4.318 123.907 119.914 -0.541 0.000 2.409 93 V HA 0.566 4.686 4.120 0.000 0.000 0.291 93 V C -0.020 175.481 176.094 -0.988 0.000 1.020 93 V CA -0.088 61.746 62.300 -0.776 0.000 0.848 93 V CB 1.534 32.768 31.823 -0.981 0.000 0.990 93 V HN 0.952 nan 8.190 nan 0.000 0.430 94 S N 4.720 119.890 115.700 -0.883 0.000 2.632 94 S HA 0.683 5.153 4.470 0.000 0.000 0.289 94 S C -0.708 173.865 174.600 -0.046 0.000 1.115 94 S CA -0.846 57.048 58.200 -0.510 0.000 0.889 94 S CB 1.907 64.792 63.200 -0.524 0.000 1.116 94 S HN 0.540 nan 8.310 nan 0.000 0.486 95 M N 2.327 122.138 119.600 0.352 0.000 2.108 95 M HA 0.432 4.912 4.480 0.000 0.000 0.354 95 M C 0.426 177.054 176.300 0.547 0.000 1.229 95 M CA -0.491 55.064 55.300 0.425 0.000 1.081 95 M CB 0.363 33.114 32.600 0.253 0.000 1.606 95 M HN 0.840 nan 8.290 nan 0.000 0.467 96 A N 4.791 127.944 122.820 0.555 0.000 2.346 96 A HA 0.583 4.903 4.320 0.000 0.000 0.255 96 A C 0.263 178.077 177.584 0.385 0.000 1.113 96 A CA -0.079 52.242 52.037 0.474 0.000 0.798 96 A CB 0.243 19.434 19.000 0.319 0.000 1.073 96 A HN 0.999 nan 8.150 nan 0.000 0.502 97 N N -1.787 117.126 118.700 0.356 0.000 3.501 97 N HA 0.164 4.904 4.740 0.000 0.000 0.235 97 N C -1.698 173.939 175.510 0.213 0.000 1.442 97 N CA -0.704 52.491 53.050 0.242 0.000 0.872 97 N CB 0.513 39.112 38.487 0.188 0.000 1.414 97 N HN 0.244 nan 8.380 nan 0.000 0.485 98 N N -0.600 118.177 118.700 0.128 0.000 2.535 98 N HA 0.501 5.241 4.740 0.000 0.000 0.294 98 N C -0.288 175.263 175.510 0.068 0.000 1.408 98 N CA 0.607 53.720 53.050 0.104 0.000 0.927 98 N CB 0.544 39.079 38.487 0.080 0.000 1.276 98 N HN 0.995 nan 8.380 nan 0.000 0.505 99 G N 1.341 110.174 108.800 0.054 0.000 2.423 99 G HA2 -0.125 3.835 3.960 0.000 0.000 0.684 99 G HA3 -0.125 3.835 3.960 0.000 0.000 0.684 99 G C -3.169 171.722 174.900 -0.015 0.000 1.309 99 G CA -1.183 43.921 45.100 0.008 0.000 0.950 99 G HN -0.018 nan 8.290 nan 0.000 0.587 100 P HA 0.137 nan 4.420 nan 0.000 0.261 100 P C 0.001 177.287 177.300 -0.024 0.000 1.183 100 P CA 0.656 63.751 63.100 -0.007 0.000 0.761 100 P CB 0.079 31.788 31.700 0.015 0.000 0.785 101 N N 0.822 119.487 118.700 -0.059 0.000 2.756 101 N HA -0.123 4.617 4.740 0.000 0.000 0.248 101 N C 0.176 175.633 175.510 -0.088 0.000 1.062 101 N CA 1.561 54.557 53.050 -0.090 0.000 0.696 101 N CB -2.446 36.014 38.487 -0.046 0.000 0.946 101 N HN 0.647 nan 8.380 nan 0.000 0.548 102 T N -4.359 110.133 114.554 -0.103 0.000 3.339 102 T HA 0.170 4.520 4.350 0.000 0.000 0.292 102 T C 0.113 174.747 174.700 -0.110 0.000 1.012 102 T CA -0.627 61.435 62.100 -0.063 0.000 0.937 102 T CB 0.318 69.186 68.868 -0.000 0.000 1.164 102 T HN 0.068 nan 8.240 nan 0.000 0.509 103 N N 1.437 119.943 118.700 -0.323 0.000 2.483 103 N HA 0.390 5.130 4.740 0.000 0.000 0.264 103 N C 0.810 176.133 175.510 -0.311 0.000 1.197 103 N CA 0.518 53.272 53.050 -0.493 0.000 0.927 103 N CB 1.679 39.428 38.487 -1.229 0.000 1.065 103 N HN 0.586 nan 8.380 nan 0.000 0.461 104 G N 0.457 109.266 108.800 0.014 0.000 2.477 104 G HA2 0.039 3.999 3.960 0.000 0.000 0.197 104 G HA3 0.039 3.999 3.960 0.000 0.000 0.197 104 G C 0.695 175.767 174.900 0.287 0.000 1.860 104 G CA 0.294 45.514 45.100 0.199 0.000 0.714 104 G HN 0.556 nan 8.290 nan 0.000 0.782 105 S N -1.110 114.770 115.700 0.300 0.000 2.648 105 S HA 0.260 4.731 4.470 0.000 0.000 0.270 105 S C 0.565 175.528 174.600 0.605 0.000 1.082 105 S CA -0.086 58.382 58.200 0.446 0.000 1.116 105 S CB 0.112 63.555 63.200 0.406 0.000 1.040 105 S HN 0.347 nan 8.310 nan 0.000 0.572 106 Q N 1.335 121.386 119.800 0.419 0.000 2.364 106 Q HA 0.511 4.851 4.340 0.000 0.000 0.267 106 Q C -0.787 175.480 176.000 0.443 0.000 0.999 106 Q CA 0.119 56.127 55.803 0.343 0.000 0.886 106 Q CB 0.482 29.372 28.738 0.254 0.000 1.243 106 Q HN 0.667 nan 8.270 nan 0.000 0.415 107 F N -0.212 119.894 119.950 0.260 0.000 2.711 107 F HA 0.756 5.283 4.527 -0.000 0.000 0.313 107 F C -1.424 174.516 175.800 0.232 0.000 1.141 107 F CA -1.627 56.521 58.000 0.246 0.000 0.941 107 F CB 1.040 40.171 39.000 0.218 0.000 1.349 107 F HN 0.420 nan 8.300 nan 0.000 0.464 108 F N -0.144 119.915 119.950 0.183 0.000 2.629 108 F HA 0.897 5.424 4.527 0.000 0.000 0.316 108 F C -1.776 174.003 175.800 -0.034 0.000 1.081 108 F CA -2.089 55.879 58.000 -0.052 0.000 0.954 108 F CB 1.602 40.472 39.000 -0.216 0.000 1.337 108 F HN 0.474 nan 8.300 nan 0.000 0.474 109 I N 1.753 122.299 120.570 -0.039 0.000 2.447 109 I HA 0.352 4.522 4.170 0.000 0.000 0.287 109 I C -0.309 175.664 176.117 -0.240 0.000 1.023 109 I CA -0.911 60.278 61.300 -0.185 0.000 1.083 109 I CB 2.381 40.286 38.000 -0.157 0.000 1.245 109 I HN 0.847 nan 8.210 nan 0.000 0.434 110 T N 1.299 115.764 114.554 -0.149 0.000 2.907 110 T HA 0.236 4.586 4.350 0.000 0.000 0.298 110 T C 0.451 175.084 174.700 -0.111 0.000 1.017 110 T CA 0.048 62.089 62.100 -0.099 0.000 1.118 110 T CB 0.708 69.621 68.868 0.074 0.000 0.948 110 T HN 0.478 nan 8.240 nan 0.000 0.531 111 Y N 1.472 121.775 120.300 0.006 0.000 2.466 111 Y HA 0.432 4.982 4.550 0.000 0.000 0.272 111 Y C 1.628 177.550 175.900 0.037 0.000 1.169 111 Y CA -0.235 57.869 58.100 0.007 0.000 1.285 111 Y CB 0.546 39.006 38.460 -0.000 0.000 1.078 111 Y HN 1.122 nan 8.280 nan 0.000 0.523 112 G N -0.051 108.871 108.800 0.203 0.000 2.342 112 G HA2 0.101 4.061 3.960 0.000 0.000 0.297 112 G HA3 0.101 4.061 3.960 0.000 0.000 0.297 112 G C -1.745 173.251 174.900 0.159 0.000 1.313 112 G CA -1.202 43.993 45.100 0.157 0.000 0.830 112 G HN -0.125 nan 8.290 nan 0.000 0.506 113 K N 0.582 121.064 120.400 0.136 0.000 2.491 113 K HA 0.168 4.488 4.320 0.000 0.000 0.279 113 K C -0.646 176.064 176.600 0.182 0.000 1.026 113 K CA 0.661 57.034 56.287 0.142 0.000 1.070 113 K CB 0.237 32.803 32.500 0.109 0.000 0.887 113 K HN 0.305 nan 8.250 nan 0.000 0.481 114 Q N 5.463 125.384 119.800 0.202 0.000 3.230 114 Q HA 0.135 4.475 4.340 0.000 0.000 0.303 114 Q C -2.052 174.013 176.000 0.108 0.000 0.884 114 Q CA -1.595 54.330 55.803 0.203 0.000 0.859 114 Q CB 1.401 30.252 28.738 0.187 0.000 1.432 114 Q HN 0.587 nan 8.270 nan 0.000 0.403 115 P HA -0.214 nan 4.420 nan 0.000 0.218 115 P C 0.925 178.287 177.300 0.104 0.000 1.146 115 P CA 1.448 64.629 63.100 0.134 0.000 0.813 115 P CB -0.010 31.766 31.700 0.127 0.000 0.778 116 H N -0.805 118.284 119.070 0.031 0.000 2.563 116 H HA 0.107 4.663 4.556 0.000 0.000 0.272 116 H C 1.542 176.897 175.328 0.045 0.000 1.005 116 H CA 0.339 56.400 56.048 0.022 0.000 1.171 116 H CB -1.017 28.744 29.762 -0.002 0.000 1.351 116 H HN 0.213 nan 8.280 nan 0.000 0.602 117 L N 0.362 121.370 121.223 -0.358 0.000 2.463 117 L HA 0.105 4.445 4.340 0.000 0.000 0.219 117 L C 0.029 176.902 176.870 0.005 0.000 1.088 117 L CA -0.221 54.468 54.840 -0.252 0.000 0.849 117 L CB -0.016 41.554 42.059 -0.814 0.000 1.012 117 L HN -0.052 nan 8.230 nan 0.000 0.468 118 D N 1.366 121.811 120.400 0.075 0.000 2.533 118 D HA 0.006 4.646 4.640 0.000 0.000 0.236 118 D C 1.114 177.418 176.300 0.006 0.000 1.137 118 D CA 0.596 54.710 54.000 0.190 0.000 0.867 118 D CB 0.630 41.514 40.800 0.141 0.000 1.170 118 D HN 0.002 nan 8.370 nan 0.000 0.474 119 M N 0.810 120.346 119.600 -0.106 0.000 2.901 119 M HA -0.284 4.196 4.480 0.000 0.000 0.182 119 M C 0.731 176.573 176.300 -0.764 0.000 0.641 119 M CA 1.385 56.308 55.300 -0.629 0.000 0.689 119 M CB -1.621 30.727 32.600 -0.421 0.000 2.484 119 M HN 0.508 nan 8.290 nan 0.000 0.302 120 K N -1.794 118.459 120.400 -0.246 0.000 2.435 120 K HA 0.240 4.560 4.320 0.000 0.000 0.199 120 K C -0.395 175.945 176.600 -0.434 0.000 1.153 120 K CA 0.521 56.625 56.287 -0.304 0.000 0.974 120 K CB 0.942 33.266 32.500 -0.293 0.000 0.997 120 K HN 0.296 nan 8.250 nan 0.000 0.547 121 Y N 0.472 121.033 120.300 0.435 0.000 2.421 121 Y HA 0.194 4.744 4.550 0.000 0.000 0.339 121 Y C -0.305 175.908 175.900 0.522 0.000 0.996 121 Y CA -1.066 57.312 58.100 0.464 0.000 1.046 121 Y CB 1.848 40.583 38.460 0.458 0.000 1.226 121 Y HN -0.240 nan 8.280 nan 0.000 0.445 122 T N 3.658 118.449 114.554 0.395 0.000 2.761 122 T HA 0.197 4.547 4.350 0.000 0.000 0.287 122 T C -0.035 174.838 174.700 0.287 0.000 0.931 122 T CA -0.113 62.123 62.100 0.228 0.000 1.164 122 T CB -0.184 68.717 68.868 0.055 0.000 0.876 122 T HN 0.507 nan 8.240 nan 0.000 0.534 123 V N 5.471 125.501 119.914 0.195 0.000 2.465 123 V HA 0.617 4.737 4.120 0.000 0.000 0.279 123 V C 0.092 176.270 176.094 0.140 0.000 1.045 123 V CA -0.482 61.818 62.300 -0.000 0.000 0.938 123 V CB 0.087 31.775 31.823 -0.224 0.000 0.986 123 V HN 0.823 nan 8.190 nan 0.000 0.467 124 F N 4.258 124.160 119.950 -0.080 0.000 2.838 124 F HA 0.906 5.433 4.527 0.000 0.000 0.329 124 F C 0.399 175.970 175.800 -0.383 0.000 1.116 124 F CA -0.112 57.845 58.000 -0.072 0.000 1.155 124 F CB -0.163 38.758 39.000 -0.132 0.000 1.106 124 F HN 0.820 nan 8.300 nan 0.000 0.538 125 G N 0.585 108.768 108.800 -1.028 0.000 2.606 125 G HA2 0.537 4.497 3.960 0.000 0.000 0.300 125 G HA3 0.537 4.497 3.960 0.000 0.000 0.300 125 G C -2.243 172.156 174.900 -0.835 0.000 1.360 125 G CA -1.063 43.264 45.100 -1.289 0.000 0.783 125 G HN 0.256 nan 8.290 nan 0.000 0.484 126 K N -0.348 119.652 120.400 -0.666 0.000 2.557 126 K HA 0.498 4.818 4.320 0.000 0.000 0.257 126 K C -1.276 175.189 176.600 -0.226 0.000 0.933 126 K CA -0.676 55.436 56.287 -0.292 0.000 0.820 126 K CB 2.580 35.068 32.500 -0.020 0.000 1.330 126 K HN 0.372 nan 8.250 nan 0.000 0.432 127 V N 6.689 126.512 119.914 -0.153 0.000 2.421 127 V HA 0.046 4.166 4.120 0.000 0.000 0.271 127 V C 1.358 177.416 176.094 -0.061 0.000 1.031 127 V CA 0.190 62.430 62.300 -0.100 0.000 1.032 127 V CB 0.060 31.843 31.823 -0.067 0.000 1.009 127 V HN 0.724 nan 8.190 nan 0.000 0.477 128 I N 0.599 121.133 120.570 -0.060 0.000 3.035 128 I HA 0.416 4.586 4.170 0.000 0.000 0.271 128 I C 0.471 176.570 176.117 -0.030 0.000 1.190 128 I CA 0.545 61.823 61.300 -0.038 0.000 1.472 128 I CB 0.427 38.401 38.000 -0.044 0.000 1.116 128 I HN 0.545 nan 8.210 nan 0.000 0.443 129 D N -0.008 120.373 120.400 -0.032 0.000 2.736 129 D HA 0.512 5.152 4.640 0.000 0.000 0.223 129 D C 0.160 176.455 176.300 -0.008 0.000 1.231 129 D CA 0.447 54.434 54.000 -0.021 0.000 0.818 129 D CB 2.030 42.810 40.800 -0.032 0.000 1.587 129 D HN 0.304 nan 8.370 nan 0.000 0.463 130 G N 2.257 111.058 108.800 0.003 0.000 2.141 130 G HA2 -0.198 3.762 3.960 0.000 0.000 0.195 130 G HA3 -0.198 3.762 3.960 0.000 0.000 0.195 130 G C 0.924 175.833 174.900 0.015 0.000 1.012 130 G CA 0.159 45.268 45.100 0.014 0.000 0.696 130 G HN 0.428 nan 8.290 nan 0.000 0.508 131 L N 0.038 121.268 121.223 0.011 0.000 2.127 131 L HA -0.082 4.258 4.340 0.000 0.000 0.211 131 L C 2.721 179.602 176.870 0.019 0.000 1.089 131 L CA 2.702 57.551 54.840 0.016 0.000 0.757 131 L CB -1.022 41.046 42.059 0.014 0.000 0.899 131 L HN 0.493 nan 8.230 nan 0.000 0.434 132 E N -0.405 119.804 120.200 0.015 0.000 2.049 132 E HA -0.191 4.159 4.350 0.000 0.000 0.198 132 E C 2.072 178.680 176.600 0.013 0.000 1.007 132 E CA 1.905 58.313 56.400 0.013 0.000 0.809 132 E CB -0.692 29.016 29.700 0.014 0.000 0.749 132 E HN 0.348 nan 8.360 nan 0.000 0.450 133 T N 1.081 115.647 114.554 0.019 0.000 2.778 133 T HA -0.150 4.200 4.350 0.000 0.000 0.269 133 T C 1.753 176.456 174.700 0.006 0.000 1.050 133 T CA 0.890 63.000 62.100 0.017 0.000 1.137 133 T CB -0.226 68.662 68.868 0.032 0.000 0.860 133 T HN 0.079 nan 8.240 nan 0.000 0.468 134 L N 0.646 121.884 121.223 0.024 0.000 2.093 134 L HA -0.097 4.243 4.340 0.000 0.000 0.208 134 L C 2.444 179.353 176.870 0.066 0.000 1.085 134 L CA 1.174 56.057 54.840 0.070 0.000 0.755 134 L CB -0.440 41.681 42.059 0.104 0.000 0.904 134 L HN 0.227 nan 8.230 nan 0.000 0.435 135 D N -0.273 120.133 120.400 0.010 0.000 2.117 135 D HA -0.167 4.473 4.640 0.000 0.000 0.198 135 D C 2.061 178.327 176.300 -0.057 0.000 0.982 135 D CA 0.958 54.933 54.000 -0.042 0.000 0.828 135 D CB 0.009 40.791 40.800 -0.031 0.000 0.967 135 D HN 0.306 nan 8.370 nan 0.000 0.464 136 E N 0.841 121.023 120.200 -0.031 0.000 2.077 136 E HA -0.109 4.241 4.350 0.000 0.000 0.193 136 E C 2.569 179.139 176.600 -0.049 0.000 0.989 136 E CA 0.263 56.644 56.400 -0.032 0.000 0.800 136 E CB -0.393 29.299 29.700 -0.013 0.000 0.746 136 E HN 0.361 nan 8.360 nan 0.000 0.452 137 L N 0.710 121.899 121.223 -0.055 0.000 2.046 137 L HA -0.189 4.151 4.340 0.000 0.000 0.208 137 L C 2.656 179.500 176.870 -0.044 0.000 1.077 137 L CA 1.280 56.072 54.840 -0.079 0.000 0.747 137 L CB -0.305 41.668 42.059 -0.144 0.000 0.896 137 L HN 0.162 nan 8.230 nan 0.000 0.432 138 E N 0.996 121.118 120.200 -0.129 0.000 2.051 138 E HA -0.232 4.118 4.350 0.000 0.000 0.192 138 E C 1.378 177.843 176.600 -0.225 0.000 0.991 138 E CA 1.120 57.271 56.400 -0.416 0.000 0.799 138 E CB 0.117 29.319 29.700 -0.831 0.000 0.748 138 E HN 0.423 nan 8.360 nan 0.000 0.449 139 K N 0.840 121.147 120.400 -0.154 0.000 2.968 139 K HA 0.122 4.442 4.320 0.000 0.000 0.249 139 K C -0.223 176.346 176.600 -0.052 0.000 1.062 139 K CA -0.023 56.208 56.287 -0.093 0.000 1.215 139 K CB -0.204 32.251 32.500 -0.075 0.000 1.097 139 K HN 0.079 nan 8.250 nan 0.000 0.462 140 L N 2.054 123.252 121.223 -0.042 0.000 2.289 140 L HA 0.343 4.683 4.340 0.000 0.000 0.285 140 L C -2.207 174.665 176.870 0.004 0.000 1.049 140 L CA -2.629 52.203 54.840 -0.014 0.000 0.804 140 L CB 1.426 43.479 42.059 -0.010 0.000 1.195 140 L HN 0.060 nan 8.230 nan 0.000 0.428 141 P HA 0.004 nan 4.420 nan 0.000 0.261 141 P C -0.606 176.708 177.300 0.023 0.000 1.203 141 P CA 0.044 63.151 63.100 0.012 0.000 0.767 141 P CB 0.543 32.248 31.700 0.009 0.000 0.785 142 V N 1.357 121.290 119.914 0.033 0.000 3.204 142 V HA 0.523 4.643 4.120 0.000 0.000 0.316 142 V C 0.868 176.966 176.094 0.006 0.000 1.160 142 V CA -0.841 61.485 62.300 0.043 0.000 1.044 142 V CB 1.737 33.624 31.823 0.106 0.000 1.136 142 V HN 0.377 nan 8.190 nan 0.000 0.455 143 N N 0.033 118.722 118.700 -0.018 0.000 2.128 143 N HA -0.002 4.738 4.740 0.000 0.000 0.242 143 N C 0.648 176.077 175.510 -0.136 0.000 1.256 143 N CA 1.457 54.465 53.050 -0.070 0.000 0.933 143 N CB 0.316 38.752 38.487 -0.084 0.000 0.992 143 N HN 0.891 nan 8.380 nan 0.000 0.405 144 E N -1.611 118.440 120.200 -0.248 0.000 2.521 144 E HA 0.062 4.412 4.350 0.000 0.000 0.199 144 E C 0.120 176.423 176.600 -0.496 0.000 1.006 144 E CA 0.338 56.549 56.400 -0.315 0.000 1.630 144 E CB 0.200 29.806 29.700 -0.155 0.000 2.725 144 E HN 0.692 nan 8.360 nan 0.000 1.103 145 K N 0.166 120.331 120.400 -0.391 0.000 2.447 145 K HA 0.255 4.575 4.320 0.000 0.000 0.205 145 K C 1.090 177.525 176.600 -0.274 0.000 1.059 145 K CA 0.764 56.859 56.287 -0.319 0.000 1.065 145 K CB 0.909 33.323 32.500 -0.143 0.000 0.885 145 K HN 0.010 nan 8.250 nan 0.000 0.545 146 T N -3.999 110.352 114.554 -0.338 0.000 3.029 146 T HA 0.082 4.432 4.350 0.000 0.000 0.256 146 T C 0.446 175.162 174.700 0.027 0.000 0.914 146 T CA -0.082 61.963 62.100 -0.091 0.000 0.880 146 T CB -0.553 68.299 68.868 -0.027 0.000 1.246 146 T HN 0.209 nan 8.240 nan 0.000 0.523 147 Y N 0.468 120.781 120.300 0.022 0.000 4.798 147 Y HA -0.201 4.349 4.550 0.000 0.000 0.237 147 Y C 0.778 176.689 175.900 0.018 0.000 1.017 147 Y CA 0.013 58.125 58.100 0.021 0.000 2.010 147 Y CB -1.550 36.926 38.460 0.025 0.000 1.582 147 Y HN 0.218 nan 8.280 nan 0.000 0.621 148 R N 2.053 122.612 120.500 0.099 0.000 2.404 148 R HA 0.135 4.475 4.340 0.000 0.000 0.315 148 R C -2.396 173.943 176.300 0.064 0.000 1.032 148 R CA -1.326 54.825 56.100 0.084 0.000 0.992 148 R CB 0.316 30.652 30.300 0.061 0.000 0.959 148 R HN -0.042 nan 8.270 nan 0.000 0.428 149 P HA -0.077 nan 4.420 nan 0.000 0.265 149 P C 0.860 178.181 177.300 0.035 0.000 1.187 149 P CA 0.200 63.332 63.100 0.053 0.000 0.766 149 P CB 0.566 32.299 31.700 0.056 0.000 0.820 150 L N 1.047 122.286 121.223 0.027 0.000 2.017 150 L HA -0.109 4.231 4.340 0.000 0.000 0.208 150 L C 0.968 177.851 176.870 0.023 0.000 1.073 150 L CA 1.516 56.367 54.840 0.020 0.000 0.745 150 L CB -0.431 41.637 42.059 0.015 0.000 0.894 150 L HN 0.451 nan 8.230 nan 0.000 0.432 151 N N 0.398 119.114 118.700 0.027 0.000 2.421 151 N HA 0.147 4.887 4.740 0.000 0.000 0.285 151 N C -0.954 174.570 175.510 0.025 0.000 1.027 151 N CA -0.410 52.659 53.050 0.033 0.000 0.918 151 N CB 1.370 39.880 38.487 0.040 0.000 1.152 151 N HN -0.041 nan 8.380 nan 0.000 0.485 152 D N 0.508 120.914 120.400 0.011 0.000 2.424 152 D HA 0.083 4.723 4.640 0.000 0.000 0.244 152 D C -0.369 175.869 176.300 -0.103 0.000 1.134 152 D CA 0.357 54.304 54.000 -0.088 0.000 0.881 152 D CB 1.014 41.731 40.800 -0.139 0.000 1.191 152 D HN 0.025 nan 8.370 nan 0.000 0.445 153 V N 4.288 124.121 119.914 -0.135 0.000 2.483 153 V HA 0.368 4.488 4.120 0.000 0.000 0.297 153 V C -1.137 174.966 176.094 0.016 0.000 1.027 153 V CA -0.432 61.902 62.300 0.057 0.000 0.855 153 V CB 0.983 32.907 31.823 0.168 0.000 0.995 153 V HN 0.611 nan 8.190 nan 0.000 0.424 154 H N 5.191 124.363 119.070 0.171 0.000 2.630 154 H HA 0.639 5.195 4.556 0.000 0.000 0.343 154 H C -0.389 174.996 175.328 0.096 0.000 1.232 154 H CA -1.036 55.061 56.048 0.082 0.000 1.294 154 H CB 1.451 31.239 29.762 0.043 0.000 1.746 154 H HN 0.572 nan 8.280 nan 0.000 0.593 155 I N 1.861 122.519 120.570 0.147 0.000 2.388 155 I HA 0.127 4.297 4.170 0.000 0.000 0.281 155 I C 0.676 176.874 176.117 0.135 0.000 1.046 155 I CA -0.266 61.099 61.300 0.110 0.000 1.187 155 I CB 0.905 38.901 38.000 -0.005 0.000 1.351 155 I HN 0.541 nan 8.210 nan 0.000 0.472 156 K N 3.310 123.800 120.400 0.150 0.000 1.978 156 K HA -0.132 4.188 4.320 0.000 0.000 0.214 156 K C 0.104 176.761 176.600 0.096 0.000 1.049 156 K CA 1.399 57.744 56.287 0.097 0.000 0.939 156 K CB -0.008 32.547 32.500 0.091 0.000 0.721 156 K HN 0.709 nan 8.250 nan 0.000 0.441 157 D N -1.563 118.930 120.400 0.154 0.000 2.677 157 D HA 0.352 4.992 4.640 0.000 0.000 0.298 157 D C -0.916 175.519 176.300 0.226 0.000 1.250 157 D CA -0.694 53.397 54.000 0.151 0.000 0.888 157 D CB 0.877 41.739 40.800 0.104 0.000 1.397 157 D HN -0.022 nan 8.370 nan 0.000 0.461 158 I N -0.196 120.468 120.570 0.156 0.000 2.533 158 I HA 0.350 4.520 4.170 0.000 0.000 0.290 158 I C -0.577 175.558 176.117 0.030 0.000 1.056 158 I CA -0.668 60.670 61.300 0.063 0.000 1.057 158 I CB 2.409 40.410 38.000 0.001 0.000 1.240 158 I HN 0.194 nan 8.210 nan 0.000 0.423 159 T N 6.533 121.065 114.554 -0.038 0.000 2.767 159 T HA 0.554 4.904 4.350 0.000 0.000 0.288 159 T C -0.031 174.457 174.700 -0.353 0.000 0.963 159 T CA -0.248 61.782 62.100 -0.117 0.000 1.019 159 T CB 0.784 69.637 68.868 -0.025 0.000 0.923 159 T HN 0.260 nan 8.240 nan 0.000 0.468 160 I N 4.289 124.675 120.570 -0.307 0.000 2.353 160 I HA 0.276 4.446 4.170 0.000 0.000 0.293 160 I C 0.290 176.199 176.117 -0.347 0.000 0.992 160 I CA -0.807 60.328 61.300 -0.275 0.000 1.268 160 I CB 0.730 38.644 38.000 -0.144 0.000 1.387 160 I HN 0.508 nan 8.210 nan 0.000 0.478 161 H N 5.030 124.090 119.070 -0.016 0.000 2.457 161 H HA 0.588 5.144 4.556 0.000 0.000 0.335 161 H C -0.100 175.214 175.328 -0.025 0.000 1.115 161 H CA -0.614 55.422 56.048 -0.020 0.000 1.219 161 H CB 1.804 31.549 29.762 -0.029 0.000 1.471 161 H HN 0.689 nan 8.280 nan 0.000 0.491 162 A N 2.451 125.324 122.820 0.088 0.000 2.274 162 A HA 0.119 4.439 4.320 0.000 0.000 0.297 162 A C 0.583 178.177 177.584 0.016 0.000 1.191 162 A CA -0.720 51.340 52.037 0.039 0.000 0.889 162 A CB 0.185 19.200 19.000 0.025 0.000 1.294 162 A HN 0.760 nan 8.150 nan 0.000 0.506 163 N N 0.219 118.924 118.700 0.008 0.000 2.315 163 N HA 0.049 4.789 4.740 0.000 0.000 0.270 163 N C -1.957 173.507 175.510 -0.076 0.000 1.329 163 N CA -0.836 52.203 53.050 -0.017 0.000 0.860 163 N CB 0.407 38.916 38.487 0.037 0.000 1.095 163 N HN 0.160 nan 8.380 nan 0.000 0.487 164 P HA -0.036 nan 4.420 nan 0.000 0.228 164 P C -0.105 176.970 177.300 -0.375 0.000 1.151 164 P CA 1.054 63.927 63.100 -0.378 0.000 0.770 164 P CB 0.058 31.387 31.700 -0.618 0.000 0.786 165 F N -1.615 118.344 119.950 0.015 0.000 2.653 165 F HA 0.421 4.948 4.527 0.000 0.000 0.304 165 F C 1.523 177.331 175.800 0.013 0.000 1.092 165 F CA -1.256 56.751 58.000 0.012 0.000 1.279 165 F CB -1.156 37.851 39.000 0.011 0.000 1.044 165 F HN -0.196 nan 8.300 nan 0.000 0.564 166 A N 0.000 122.903 122.820 0.138 0.000 2.254 166 A HA 0.000 4.320 4.320 0.000 0.000 0.244 166 A CA 0.000 52.093 52.037 0.093 0.000 0.836 166 A CB 0.000 19.032 19.000 0.053 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486