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 2j3p_1_A DATA FIRST_RESID 22 DATA SEQUENCE NYKKPKLLYC SNGGHFLRIL PDGTVDGTRD RSDQHIQLQL SAESAGEVYI DATA SEQUENCE KGTETGQYLA MDTEGLLYGS QTPNEECLFL ERLEENHYNT YTSKKHAEKN DATA SEQUENCE WFVGLKKNGS CKRGPRTHYG QKAILFLPLP VSSD 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.398 175.510 -0.187 0.000 1.280 22 N CA 0.000 52.992 53.050 -0.097 0.000 0.885 22 N CB 0.000 38.406 38.487 -0.136 0.000 1.341 23 Y N 1.850 122.154 120.300 0.007 0.000 2.341 23 Y HA 0.375 4.927 4.550 0.002 0.000 0.340 23 Y C 1.277 177.183 175.900 0.010 0.000 0.997 23 Y CA -0.504 57.602 58.100 0.010 0.000 1.149 23 Y CB 1.290 39.755 38.460 0.009 0.000 1.171 23 Y HN 0.174 nan 8.280 nan 0.000 0.494 24 K N 2.095 122.570 120.400 0.125 0.000 3.148 24 K HA -0.223 4.099 4.320 0.003 0.000 0.267 24 K C -0.895 175.739 176.600 0.057 0.000 0.996 24 K CA 0.386 56.725 56.287 0.086 0.000 0.737 24 K CB -0.500 32.058 32.500 0.097 0.000 1.308 24 K HN 0.496 nan 8.250 nan 0.000 0.470 25 K N 0.015 120.437 120.400 0.037 0.000 2.185 25 K HA 0.498 4.820 4.320 0.003 0.000 0.240 25 K C -2.465 174.141 176.600 0.010 0.000 0.983 25 K CA -2.159 54.141 56.287 0.021 0.000 0.873 25 K CB 0.987 33.496 32.500 0.014 0.000 1.118 25 K HN -0.056 nan 8.250 nan 0.000 0.441 26 P HA 0.173 nan 4.420 nan 0.000 0.273 26 P C -0.530 176.769 177.300 -0.001 0.000 1.250 26 P CA -0.227 62.870 63.100 -0.005 0.000 0.793 26 P CB 0.565 32.255 31.700 -0.017 0.000 1.011 27 K N 0.422 120.824 120.400 0.003 0.000 2.400 27 K HA 0.617 4.938 4.320 0.003 0.000 0.246 27 K C -0.481 176.141 176.600 0.036 0.000 0.995 27 K CA -0.711 55.588 56.287 0.020 0.000 0.840 27 K CB 1.432 33.947 32.500 0.024 0.000 1.293 27 K HN 0.382 nan 8.250 nan 0.000 0.445 28 L N 1.283 122.556 121.223 0.082 0.000 2.333 28 L HA 0.571 4.913 4.340 0.003 0.000 0.269 28 L C -0.401 176.596 176.870 0.212 0.000 1.010 28 L CA -1.076 53.863 54.840 0.166 0.000 0.818 28 L CB 1.350 43.557 42.059 0.246 0.000 1.306 28 L HN 0.244 nan 8.230 nan 0.000 0.430 29 L N 2.186 123.562 121.223 0.256 0.000 2.318 29 L HA 0.365 4.706 4.340 0.003 0.000 0.277 29 L C -1.186 175.935 176.870 0.418 0.000 1.008 29 L CA -0.521 54.491 54.840 0.287 0.000 0.846 29 L CB 1.245 43.360 42.059 0.094 0.000 1.220 29 L HN 0.456 nan 8.230 nan 0.000 0.423 30 Y N 4.090 124.507 120.300 0.194 0.000 2.383 30 Y HA 0.275 4.826 4.550 0.003 0.000 0.344 30 Y C 0.001 175.894 175.900 -0.011 0.000 0.986 30 Y CA -0.490 57.556 58.100 -0.089 0.000 1.175 30 Y CB 1.104 39.460 38.460 -0.174 0.000 1.152 30 Y HN 0.603 nan 8.280 nan 0.000 0.511 31 C N 5.789 124.726 119.300 -0.604 0.000 2.415 31 C HA 0.222 4.683 4.460 0.003 0.000 0.369 31 C C 1.880 176.395 174.990 -0.792 0.000 1.279 31 C CA 0.373 58.941 59.018 -0.750 0.000 1.886 31 C CB -0.150 27.176 27.740 -0.691 0.000 2.468 31 C HN 1.118 nan 8.230 nan 0.000 0.553 32 S N 3.819 119.213 115.700 -0.509 0.000 2.383 32 S HA -0.170 4.302 4.470 0.003 0.000 0.229 32 S C 0.976 175.351 174.600 -0.375 0.000 1.030 32 S CA 1.360 59.305 58.200 -0.426 0.000 1.002 32 S CB -0.502 62.346 63.200 -0.586 0.000 0.829 32 S HN 0.889 nan 8.310 nan 0.000 0.467 33 N N 1.048 119.532 118.700 -0.361 0.000 2.406 33 N HA 0.290 5.031 4.740 0.003 0.000 0.269 33 N C 0.760 176.204 175.510 -0.111 0.000 1.210 33 N CA 1.016 53.933 53.050 -0.222 0.000 0.966 33 N CB -0.196 38.164 38.487 -0.211 0.000 1.293 33 N HN 0.447 nan 8.380 nan 0.000 0.491 34 G N 2.208 110.939 108.800 -0.115 0.000 2.184 34 G HA2 -0.247 3.714 3.960 0.003 0.000 0.264 34 G HA3 -0.247 3.714 3.960 0.003 0.000 0.264 34 G C 0.749 175.463 174.900 -0.310 0.000 0.975 34 G CA 0.320 45.359 45.100 -0.102 0.000 0.642 34 G HN 1.424 nan 8.290 nan 0.000 0.536 35 G N -1.035 107.521 108.800 -0.406 0.000 2.246 35 G HA2 -0.174 3.787 3.960 0.003 0.000 0.273 35 G HA3 -0.174 3.787 3.960 0.003 0.000 0.273 35 G C 0.000 174.494 174.900 -0.677 0.000 1.055 35 G CA 0.928 45.664 45.100 -0.607 0.000 0.851 35 G HN 1.382 nan 8.290 nan 0.000 0.500 36 H N -1.174 117.592 119.070 -0.507 0.000 2.487 36 H HA 0.588 5.146 4.556 0.003 0.000 0.333 36 H C 0.301 175.398 175.328 -0.385 0.000 1.114 36 H CA -0.160 55.717 56.048 -0.285 0.000 1.310 36 H CB 0.586 30.273 29.762 -0.126 0.000 1.462 36 H HN 0.200 nan 8.280 nan 0.000 0.516 37 F N 2.078 122.132 119.950 0.173 0.000 2.404 37 F HA 0.131 4.659 4.527 0.002 0.000 0.345 37 F C 0.177 176.082 175.800 0.175 0.000 1.110 37 F CA -0.913 57.199 58.000 0.186 0.000 1.130 37 F CB 0.576 39.674 39.000 0.163 0.000 1.129 37 F HN 0.318 nan 8.300 nan 0.000 0.500 38 L N 4.592 126.007 121.223 0.319 0.000 2.499 38 L HA 0.219 4.561 4.340 0.003 0.000 0.273 38 L C -0.044 176.909 176.870 0.138 0.000 1.195 38 L CA 0.408 55.357 54.840 0.181 0.000 0.882 38 L CB 0.120 42.198 42.059 0.032 0.000 1.133 38 L HN 0.701 nan 8.230 nan 0.000 0.483 39 R N 5.329 125.889 120.500 0.100 0.000 2.575 39 R HA 0.630 4.972 4.340 0.003 0.000 0.293 39 R C -1.531 174.796 176.300 0.045 0.000 0.983 39 R CA -0.621 55.537 56.100 0.096 0.000 0.887 39 R CB 1.069 31.444 30.300 0.124 0.000 1.184 39 R HN 0.740 nan 8.270 nan 0.000 0.445 40 I N 6.367 126.962 120.570 0.041 0.000 2.390 40 I HA 0.262 4.433 4.170 0.003 0.000 0.283 40 I C -0.365 175.732 176.117 -0.033 0.000 1.016 40 I CA -0.649 60.653 61.300 0.002 0.000 1.151 40 I CB 1.514 39.506 38.000 -0.014 0.000 1.293 40 I HN 0.433 nan 8.210 nan 0.000 0.458 41 L N 7.609 128.776 121.223 -0.094 0.000 2.399 41 L HA 0.333 4.675 4.340 0.003 0.000 0.266 41 L C -1.316 175.429 176.870 -0.209 0.000 1.114 41 L CA -1.473 53.210 54.840 -0.261 0.000 0.804 41 L CB 0.688 42.631 42.059 -0.192 0.000 1.146 41 L HN 0.301 nan 8.230 nan 0.000 0.451 42 P HA -0.184 nan 4.420 nan 0.000 0.217 42 P C 0.595 177.863 177.300 -0.054 0.000 1.148 42 P CA 1.130 64.157 63.100 -0.121 0.000 0.828 42 P CB -0.029 31.609 31.700 -0.103 0.000 0.783 43 D N -1.781 118.584 120.400 -0.058 0.000 2.363 43 D HA 0.047 4.689 4.640 0.003 0.000 0.226 43 D C 1.419 177.726 176.300 0.012 0.000 1.020 43 D CA 0.759 54.749 54.000 -0.017 0.000 0.892 43 D CB -0.980 39.809 40.800 -0.019 0.000 0.900 43 D HN 0.258 nan 8.370 nan 0.000 0.531 44 G N -0.763 108.046 108.800 0.016 0.000 2.175 44 G HA2 -0.258 3.703 3.960 0.003 0.000 0.244 44 G HA3 -0.258 3.703 3.960 0.003 0.000 0.244 44 G C 0.419 175.366 174.900 0.078 0.000 0.982 44 G CA 0.208 45.351 45.100 0.071 0.000 0.641 44 G HN 0.461 nan 8.290 nan 0.000 0.527 45 T N 0.993 115.566 114.554 0.031 0.000 2.916 45 T HA 0.448 4.800 4.350 0.003 0.000 0.303 45 T C 0.353 175.067 174.700 0.023 0.000 1.025 45 T CA 0.374 62.491 62.100 0.029 0.000 1.142 45 T CB 2.122 70.991 68.868 0.002 0.000 0.947 45 T HN 0.536 nan 8.240 nan 0.000 0.544 46 V N 4.980 124.915 119.914 0.035 0.000 2.495 46 V HA 0.584 4.706 4.120 0.003 0.000 0.298 46 V C -0.254 175.849 176.094 0.015 0.000 1.031 46 V CA -0.736 61.575 62.300 0.018 0.000 0.871 46 V CB 1.749 33.580 31.823 0.012 0.000 0.988 46 V HN 1.096 nan 8.190 nan 0.000 0.432 47 D N 3.114 123.524 120.400 0.017 0.000 3.236 47 D HA 0.639 5.280 4.640 0.003 0.000 0.325 47 D C -0.219 176.101 176.300 0.034 0.000 1.352 47 D CA -0.260 53.746 54.000 0.009 0.000 0.979 47 D CB 1.513 42.315 40.800 0.003 0.000 1.410 47 D HN 0.712 nan 8.370 nan 0.000 0.588 48 G N -1.680 107.128 108.800 0.013 0.000 2.563 48 G HA2 0.543 4.504 3.960 0.003 0.000 0.302 48 G HA3 0.543 4.504 3.960 0.003 0.000 0.302 48 G C -1.387 173.646 174.900 0.221 0.000 1.301 48 G CA -0.540 44.618 45.100 0.097 0.000 0.965 48 G HN 0.511 nan 8.290 nan 0.000 0.480 49 T N -0.564 114.196 114.554 0.343 0.000 2.893 49 T HA 0.404 4.755 4.350 0.003 0.000 0.293 49 T C 0.928 175.841 174.700 0.355 0.000 1.027 49 T CA -0.656 61.650 62.100 0.344 0.000 0.988 49 T CB 1.551 70.555 68.868 0.227 0.000 1.043 49 T HN 0.416 nan 8.240 nan 0.000 0.461 50 R N 1.383 121.999 120.500 0.194 0.000 2.275 50 R HA 0.090 4.432 4.340 0.003 0.000 0.199 50 R C -0.067 176.378 176.300 0.242 0.000 0.989 50 R CA 0.105 56.269 56.100 0.108 0.000 1.016 50 R CB 0.115 30.370 30.300 -0.075 0.000 0.918 50 R HN 0.505 nan 8.270 nan 0.000 0.473 51 D N 1.559 122.072 120.400 0.187 0.000 2.374 51 D HA -0.020 4.622 4.640 0.003 0.000 0.240 51 D C 1.041 177.342 176.300 0.003 0.000 1.229 51 D CA -0.253 53.804 54.000 0.094 0.000 0.895 51 D CB 0.655 41.493 40.800 0.063 0.000 1.046 51 D HN 0.155 nan 8.370 nan 0.000 0.498 52 R N 1.635 122.077 120.500 -0.097 0.000 2.316 52 R HA 0.029 4.370 4.340 0.003 0.000 0.202 52 R C 0.367 176.486 176.300 -0.301 0.000 1.029 52 R CA 0.288 56.108 56.100 -0.467 0.000 1.018 52 R CB -0.023 29.973 30.300 -0.507 0.000 0.888 52 R HN 0.093 nan 8.270 nan 0.000 0.471 53 S N 0.881 116.491 115.700 -0.150 0.000 2.575 53 S HA 0.028 4.499 4.470 0.003 0.000 0.237 53 S C -0.225 174.321 174.600 -0.089 0.000 0.975 53 S CA -0.576 57.555 58.200 -0.114 0.000 0.960 53 S CB -0.008 63.146 63.200 -0.076 0.000 0.822 53 S HN 0.351 nan 8.310 nan 0.000 0.472 54 D N 1.438 121.790 120.400 -0.079 0.000 2.423 54 D HA -0.003 4.639 4.640 0.003 0.000 0.238 54 D C 0.562 176.807 176.300 -0.092 0.000 1.142 54 D CA 0.326 54.303 54.000 -0.038 0.000 0.884 54 D CB 0.734 41.549 40.800 0.026 0.000 1.199 54 D HN 0.241 nan 8.370 nan 0.000 0.438 55 Q N 1.028 120.742 119.800 -0.144 0.000 2.444 55 Q HA -0.053 4.289 4.340 0.003 0.000 0.206 55 Q C 0.131 175.776 176.000 -0.592 0.000 0.948 55 Q CA 0.660 56.243 55.803 -0.365 0.000 0.946 55 Q CB 0.217 28.672 28.738 -0.473 0.000 1.027 55 Q HN 0.502 nan 8.270 nan 0.000 0.513 56 H N -1.122 117.941 119.070 -0.011 0.000 2.665 56 H HA 0.180 4.738 4.556 0.004 0.000 0.248 56 H C 0.716 176.043 175.328 -0.002 0.000 1.175 56 H CA -0.145 55.898 56.048 -0.007 0.000 0.952 56 H CB 0.460 30.224 29.762 0.003 0.000 1.883 56 H HN 0.213 nan 8.280 nan 0.000 0.623 57 I N -2.953 117.644 120.570 0.047 0.000 4.082 57 I HA 0.250 4.422 4.170 0.003 0.000 0.337 57 I C 0.096 176.222 176.117 0.015 0.000 1.352 57 I CA -0.213 61.117 61.300 0.051 0.000 1.097 57 I CB 0.404 38.437 38.000 0.054 0.000 1.048 57 I HN -0.043 nan 8.210 nan 0.000 0.393 58 Q N 2.782 122.571 119.800 -0.018 0.000 2.304 58 Q HA 0.577 4.918 4.340 0.003 0.000 0.260 58 Q C -0.974 175.010 176.000 -0.027 0.000 0.965 58 Q CA 0.131 55.918 55.803 -0.028 0.000 0.898 58 Q CB 1.904 30.615 28.738 -0.045 0.000 1.196 58 Q HN 0.431 nan 8.270 nan 0.000 0.402 59 L N 1.783 122.991 121.223 -0.025 0.000 2.354 59 L HA 0.479 4.820 4.340 0.003 0.000 0.264 59 L C -0.695 176.153 176.870 -0.036 0.000 1.008 59 L CA -1.034 53.780 54.840 -0.044 0.000 0.819 59 L CB 2.031 44.059 42.059 -0.050 0.000 1.339 59 L HN 0.452 nan 8.230 nan 0.000 0.420 60 Q N 1.639 121.411 119.800 -0.048 0.000 2.341 60 Q HA 0.554 4.896 4.340 0.003 0.000 0.268 60 Q C -1.585 174.425 176.000 0.017 0.000 1.013 60 Q CA -0.393 55.401 55.803 -0.014 0.000 0.798 60 Q CB 1.651 30.377 28.738 -0.020 0.000 1.253 60 Q HN 0.390 nan 8.270 nan 0.000 0.457 61 L N 2.876 124.122 121.223 0.039 0.000 2.264 61 L HA 0.577 4.919 4.340 0.003 0.000 0.289 61 L C -0.502 176.441 176.870 0.121 0.000 1.044 61 L CA 0.203 55.088 54.840 0.075 0.000 0.807 61 L CB 1.449 43.543 42.059 0.057 0.000 1.192 61 L HN 0.734 nan 8.230 nan 0.000 0.425 62 S N 2.275 118.091 115.700 0.194 0.000 2.526 62 S HA 0.930 5.402 4.470 0.003 0.000 0.293 62 S C -0.451 174.300 174.600 0.252 0.000 1.092 62 S CA -0.810 57.519 58.200 0.215 0.000 0.980 62 S CB 1.866 65.204 63.200 0.229 0.000 1.048 62 S HN 0.698 nan 8.310 nan 0.000 0.483 63 A N 1.281 124.214 122.820 0.189 0.000 2.316 63 A HA 0.704 5.026 4.320 0.003 0.000 0.284 63 A C 0.614 178.306 177.584 0.180 0.000 1.115 63 A CA -0.365 51.762 52.037 0.149 0.000 0.812 63 A CB 0.761 19.825 19.000 0.105 0.000 1.064 63 A HN 0.979 nan 8.150 nan 0.000 0.489 64 E N 1.162 121.429 120.200 0.113 0.000 3.172 64 E HA 0.283 4.635 4.350 0.003 0.000 0.339 64 E C 0.586 177.224 176.600 0.063 0.000 0.677 64 E CA 0.677 57.150 56.400 0.121 0.000 1.512 64 E CB -0.047 29.672 29.700 0.031 0.000 2.231 64 E HN 0.587 nan 8.360 nan 0.000 0.534 65 S N 0.066 115.779 115.700 0.022 0.000 2.634 65 S HA 0.581 5.052 4.470 0.003 0.000 0.261 65 S C -0.321 174.290 174.600 0.018 0.000 1.271 65 S CA -0.207 58.003 58.200 0.017 0.000 0.985 65 S CB 0.901 64.101 63.200 0.000 0.000 0.968 65 S HN 0.575 nan 8.310 nan 0.000 0.568 66 A N 0.302 123.133 122.820 0.018 0.000 2.548 66 A HA 0.468 4.790 4.320 0.003 0.000 0.247 66 A C 1.450 179.044 177.584 0.017 0.000 1.067 66 A CA 0.292 52.343 52.037 0.022 0.000 0.757 66 A CB -1.400 17.611 19.000 0.019 0.000 0.996 66 A HN 1.779 nan 8.150 nan 0.000 0.504 67 G N 1.870 110.687 108.800 0.028 0.000 2.179 67 G HA2 -0.205 3.756 3.960 0.003 0.000 0.260 67 G HA3 -0.205 3.756 3.960 0.003 0.000 0.260 67 G C -0.066 174.852 174.900 0.030 0.000 0.977 67 G CA 0.574 45.691 45.100 0.028 0.000 0.641 67 G HN 0.869 nan 8.290 nan 0.000 0.533 68 E N -0.152 120.056 120.200 0.014 0.000 2.171 68 E HA 0.586 4.938 4.350 0.003 0.000 0.271 68 E C 0.075 176.661 176.600 -0.024 0.000 0.916 68 E CA -0.450 55.936 56.400 -0.024 0.000 0.774 68 E CB 2.655 32.303 29.700 -0.086 0.000 1.128 68 E HN 0.779 nan 8.360 nan 0.000 0.403 69 V N 0.020 119.927 119.914 -0.012 0.000 2.962 69 V HA 0.569 4.691 4.120 0.003 0.000 0.313 69 V C -1.375 174.660 176.094 -0.098 0.000 1.099 69 V CA -0.902 61.410 62.300 0.020 0.000 0.971 69 V CB 1.036 32.973 31.823 0.190 0.000 1.028 69 V HN 0.547 nan 8.190 nan 0.000 0.430 70 Y N 2.189 122.603 120.300 0.189 0.000 2.420 70 Y HA 0.779 5.330 4.550 0.002 0.000 0.334 70 Y C 0.142 176.152 175.900 0.183 0.000 1.094 70 Y CA -0.932 57.311 58.100 0.240 0.000 1.126 70 Y CB 1.915 40.532 38.460 0.263 0.000 1.217 70 Y HN 0.558 nan 8.280 nan 0.000 0.462 71 I N 3.085 123.844 120.570 0.315 0.000 2.420 71 I HA 0.297 4.469 4.170 0.003 0.000 0.282 71 I C -0.654 175.477 176.117 0.023 0.000 1.019 71 I CA -0.677 60.656 61.300 0.056 0.000 1.130 71 I CB 1.345 39.230 38.000 -0.191 0.000 1.262 71 I HN 0.457 nan 8.210 nan 0.000 0.454 72 K N 4.840 125.179 120.400 -0.101 0.000 2.206 72 K HA 0.572 4.894 4.320 0.003 0.000 0.264 72 K C 0.102 176.563 176.600 -0.232 0.000 0.967 72 K CA -0.563 55.501 56.287 -0.372 0.000 0.844 72 K CB 1.705 33.822 32.500 -0.639 0.000 1.099 72 K HN 0.737 nan 8.250 nan 0.000 0.441 73 G N 2.239 110.914 108.800 -0.208 0.000 2.394 73 G HA2 0.014 3.975 3.960 0.003 0.000 0.298 73 G HA3 0.014 3.975 3.960 0.003 0.000 0.298 73 G C 1.027 175.862 174.900 -0.109 0.000 1.087 73 G CA -0.316 44.717 45.100 -0.111 0.000 1.035 73 G HN 0.837 nan 8.290 nan 0.000 0.420 74 T N 0.155 114.658 114.554 -0.085 0.000 2.915 74 T HA -0.110 4.242 4.350 0.003 0.000 0.269 74 T C 1.609 176.284 174.700 -0.042 0.000 1.071 74 T CA 1.381 63.438 62.100 -0.073 0.000 1.132 74 T CB -0.010 68.824 68.868 -0.056 0.000 0.878 74 T HN 0.498 nan 8.240 nan 0.000 0.479 75 E N 1.011 121.201 120.200 -0.017 0.000 2.427 75 E HA 0.011 4.363 4.350 0.003 0.000 0.196 75 E C 2.039 178.673 176.600 0.057 0.000 1.028 75 E CA 1.272 57.675 56.400 0.005 0.000 0.864 75 E CB 0.114 29.795 29.700 -0.031 0.000 0.813 75 E HN 0.869 nan 8.360 nan 0.000 0.514 76 T N -5.490 109.090 114.554 0.044 0.000 2.969 76 T HA 0.292 4.644 4.350 0.003 0.000 0.258 76 T C 1.550 176.248 174.700 -0.002 0.000 0.962 76 T CA 0.191 62.315 62.100 0.040 0.000 0.903 76 T CB 0.864 69.760 68.868 0.046 0.000 1.177 76 T HN 0.144 nan 8.240 nan 0.000 0.511 77 G N 1.643 110.414 108.800 -0.048 0.000 2.148 77 G HA2 -0.246 3.715 3.960 0.003 0.000 0.254 77 G HA3 -0.246 3.715 3.960 0.003 0.000 0.254 77 G C -0.214 174.616 174.900 -0.118 0.000 0.981 77 G CA 0.206 45.255 45.100 -0.085 0.000 0.670 77 G HN 0.709 nan 8.290 nan 0.000 0.528 78 Q N -0.793 118.940 119.800 -0.112 0.000 2.235 78 Q HA 0.608 4.949 4.340 0.003 0.000 0.250 78 Q C -0.609 175.279 176.000 -0.186 0.000 0.909 78 Q CA -0.683 55.088 55.803 -0.054 0.000 0.910 78 Q CB 1.047 29.789 28.738 0.007 0.000 1.223 78 Q HN 0.386 nan 8.270 nan 0.000 0.432 79 Y N 0.855 121.159 120.300 0.007 0.000 2.334 79 Y HA 0.224 4.775 4.550 0.001 0.000 0.328 79 Y C 0.013 175.901 175.900 -0.021 0.000 1.130 79 Y CA -0.854 57.256 58.100 0.017 0.000 1.163 79 Y CB 0.741 39.232 38.460 0.052 0.000 1.207 79 Y HN 0.502 nan 8.280 nan 0.000 0.471 80 L N 3.335 124.632 121.223 0.124 0.000 2.499 80 L HA 0.473 4.815 4.340 0.003 0.000 0.273 80 L C -0.163 176.801 176.870 0.158 0.000 1.195 80 L CA 0.408 55.270 54.840 0.037 0.000 0.882 80 L CB -0.361 41.642 42.059 -0.093 0.000 1.133 80 L HN 0.737 nan 8.230 nan 0.000 0.483 81 A N 6.297 129.062 122.820 -0.091 0.000 2.566 81 A HA 0.755 5.077 4.320 0.003 0.000 0.292 81 A C -1.153 176.392 177.584 -0.065 0.000 1.112 81 A CA -0.707 51.219 52.037 -0.186 0.000 0.707 81 A CB 1.444 19.975 19.000 -0.781 0.000 1.302 81 A HN 0.763 nan 8.150 nan 0.000 0.409 82 M N 2.196 121.903 119.600 0.179 0.000 2.259 82 M HA 0.428 4.909 4.480 0.003 0.000 0.304 82 M C -1.093 175.501 176.300 0.490 0.000 1.019 82 M CA -0.617 54.901 55.300 0.363 0.000 0.922 82 M CB 1.393 34.250 32.600 0.430 0.000 1.600 82 M HN 0.968 nan 8.290 nan 0.000 0.433 83 D N 2.317 123.023 120.400 0.510 0.000 2.447 83 D HA 0.157 4.799 4.640 0.003 0.000 0.265 83 D C 0.951 177.412 176.300 0.270 0.000 1.250 83 D CA 0.092 54.318 54.000 0.377 0.000 1.046 83 D CB 0.336 41.223 40.800 0.145 0.000 1.095 83 D HN 0.710 nan 8.370 nan 0.000 0.555 84 T N -3.193 111.490 114.554 0.215 0.000 3.051 84 T HA -0.071 4.281 4.350 0.003 0.000 0.269 84 T C 0.828 175.626 174.700 0.164 0.000 1.127 84 T CA 0.611 62.819 62.100 0.179 0.000 1.107 84 T CB -0.181 68.798 68.868 0.185 0.000 0.898 84 T HN 0.349 nan 8.240 nan 0.000 0.517 85 E N 0.812 121.048 120.200 0.060 0.000 2.474 85 E HA 0.298 4.650 4.350 0.003 0.000 0.195 85 E C 1.626 177.972 176.600 -0.423 0.000 1.039 85 E CA 0.471 56.830 56.400 -0.068 0.000 0.881 85 E CB 0.050 29.715 29.700 -0.058 0.000 0.970 85 E HN 0.680 nan 8.360 nan 0.000 0.486 86 G N 1.337 109.878 108.800 -0.431 0.000 2.157 86 G HA2 -0.261 3.700 3.960 0.003 0.000 0.239 86 G HA3 -0.261 3.700 3.960 0.003 0.000 0.239 86 G C -0.067 174.696 174.900 -0.228 0.000 0.982 86 G CA 0.227 44.930 45.100 -0.662 0.000 0.650 86 G HN 0.242 nan 8.290 nan 0.000 0.527 87 L N 1.523 122.708 121.223 -0.064 0.000 2.326 87 L HA 0.708 5.050 4.340 0.003 0.000 0.278 87 L C 0.679 177.656 176.870 0.178 0.000 1.092 87 L CA -0.707 54.152 54.840 0.032 0.000 0.810 87 L CB 0.773 42.850 42.059 0.031 0.000 1.153 87 L HN 0.160 nan 8.230 nan 0.000 0.439 88 L N 6.425 127.734 121.223 0.143 0.000 2.380 88 L HA 0.317 4.659 4.340 0.003 0.000 0.273 88 L C -0.704 176.303 176.870 0.229 0.000 1.138 88 L CA -0.231 54.705 54.840 0.160 0.000 0.832 88 L CB 0.280 42.378 42.059 0.065 0.000 1.124 88 L HN 0.718 nan 8.230 nan 0.000 0.454 89 Y N 0.356 120.708 120.300 0.087 0.000 2.625 89 Y HA 0.766 5.319 4.550 0.005 0.000 0.338 89 Y C -0.156 175.796 175.900 0.085 0.000 1.123 89 Y CA -1.399 56.741 58.100 0.067 0.000 1.046 89 Y CB 1.292 39.790 38.460 0.063 0.000 1.299 89 Y HN 0.463 nan 8.280 nan 0.000 0.464 90 G N 0.850 109.731 108.800 0.135 0.000 2.322 90 G HA2 0.437 4.399 3.960 0.003 0.000 0.309 90 G HA3 0.437 4.399 3.960 0.003 0.000 0.309 90 G C -1.203 173.795 174.900 0.164 0.000 1.121 90 G CA -0.613 44.522 45.100 0.057 0.000 0.886 90 G HN 0.678 nan 8.290 nan 0.000 0.447 91 S N 1.342 117.102 115.700 0.100 0.000 2.449 91 S HA 0.229 4.701 4.470 0.003 0.000 0.310 91 S C 1.018 175.744 174.600 0.211 0.000 1.096 91 S CA -0.557 57.765 58.200 0.203 0.000 1.095 91 S CB 1.784 65.075 63.200 0.152 0.000 1.007 91 S HN 0.549 nan 8.310 nan 0.000 0.474 92 Q N 2.773 122.680 119.800 0.178 0.000 2.226 92 Q HA 0.064 4.405 4.340 0.003 0.000 0.204 92 Q C 0.168 176.283 176.000 0.192 0.000 0.975 92 Q CA 1.389 57.288 55.803 0.161 0.000 0.866 92 Q CB 0.108 28.910 28.738 0.108 0.000 0.915 92 Q HN 0.714 nan 8.270 nan 0.000 0.440 93 T N 2.181 116.820 114.554 0.142 0.000 2.797 93 T HA 0.373 4.725 4.350 0.003 0.000 0.279 93 T C -2.703 171.947 174.700 -0.084 0.000 0.991 93 T CA -1.633 60.492 62.100 0.041 0.000 0.979 93 T CB 1.692 70.574 68.868 0.022 0.000 0.943 93 T HN 0.022 nan 8.240 nan 0.000 0.444 94 P HA 0.190 nan 4.420 nan 0.000 0.268 94 P C -0.769 176.378 177.300 -0.254 0.000 1.541 94 P CA -0.411 62.295 63.100 -0.656 0.000 1.093 94 P CB -0.091 30.747 31.700 -1.436 0.000 1.551 95 N N 0.798 119.448 118.700 -0.084 0.000 2.879 95 N HA 0.124 4.866 4.740 0.003 0.000 0.329 95 N C 1.112 176.627 175.510 0.009 0.000 1.337 95 N CA -0.868 52.172 53.050 -0.017 0.000 0.844 95 N CB 0.280 38.772 38.487 0.009 0.000 1.236 95 N HN 0.151 nan 8.380 nan 0.000 0.601 96 E N -0.580 119.614 120.200 -0.009 0.000 2.160 96 E HA -0.246 4.105 4.350 0.003 0.000 0.195 96 E C 0.394 176.935 176.600 -0.099 0.000 0.991 96 E CA 1.308 57.677 56.400 -0.052 0.000 0.810 96 E CB -0.025 29.640 29.700 -0.059 0.000 0.742 96 E HN 0.601 nan 8.360 nan 0.000 0.466 97 E N -0.949 119.224 120.200 -0.044 0.000 2.482 97 E HA -0.053 4.299 4.350 0.003 0.000 0.196 97 E C 1.150 177.662 176.600 -0.147 0.000 1.047 97 E CA 0.349 56.722 56.400 -0.045 0.000 0.869 97 E CB 0.155 29.936 29.700 0.134 0.000 0.836 97 E HN 0.262 nan 8.360 nan 0.000 0.520 98 C N 0.145 119.380 119.300 -0.109 0.000 2.906 98 C HA 0.295 4.756 4.460 0.003 0.000 0.274 98 C C 0.665 175.579 174.990 -0.128 0.000 1.257 98 C CA -0.609 58.405 59.018 -0.007 0.000 1.695 98 C CB -0.610 27.224 27.740 0.156 0.000 1.958 98 C HN 0.266 nan 8.230 nan 0.000 0.619 99 L N 1.291 122.283 121.223 -0.384 0.000 2.305 99 L HA 0.453 4.795 4.340 0.003 0.000 0.281 99 L C -0.752 175.744 176.870 -0.623 0.000 1.085 99 L CA 0.134 54.694 54.840 -0.466 0.000 0.813 99 L CB 0.665 42.489 42.059 -0.393 0.000 1.157 99 L HN 0.145 nan 8.230 nan 0.000 0.436 100 F N 3.157 123.053 119.950 -0.091 0.000 2.546 100 F HA 0.477 5.005 4.527 0.001 0.000 0.320 100 F C -0.188 175.636 175.800 0.040 0.000 1.076 100 F CA -0.686 57.335 58.000 0.034 0.000 0.928 100 F CB 1.650 40.737 39.000 0.146 0.000 1.189 100 F HN 0.135 nan 8.300 nan 0.000 0.465 101 L N 2.351 123.696 121.223 0.204 0.000 2.260 101 L HA 0.366 4.707 4.340 0.003 0.000 0.289 101 L C -0.039 176.897 176.870 0.109 0.000 1.057 101 L CA -0.333 54.570 54.840 0.105 0.000 0.811 101 L CB 1.039 43.118 42.059 0.032 0.000 1.184 101 L HN 0.638 nan 8.230 nan 0.000 0.429 102 E N 4.763 124.993 120.200 0.051 0.000 2.227 102 E HA 0.401 4.752 4.350 0.003 0.000 0.282 102 E C -0.828 175.715 176.600 -0.094 0.000 1.015 102 E CA -0.626 55.695 56.400 -0.132 0.000 0.823 102 E CB 0.997 30.686 29.700 -0.018 0.000 1.081 102 E HN 0.504 nan 8.360 nan 0.000 0.396 103 R N 3.246 123.664 120.500 -0.138 0.000 2.750 103 R HA 0.430 4.772 4.340 0.003 0.000 0.281 103 R C -1.259 175.017 176.300 -0.040 0.000 0.972 103 R CA -1.107 54.971 56.100 -0.037 0.000 0.912 103 R CB 1.201 31.523 30.300 0.036 0.000 1.187 103 R HN 0.364 nan 8.270 nan 0.000 0.464 104 L N 2.863 124.089 121.223 0.005 0.000 2.295 104 L HA 0.277 4.619 4.340 0.003 0.000 0.281 104 L C 0.079 176.968 176.870 0.031 0.000 1.018 104 L CA -0.237 54.618 54.840 0.025 0.000 0.841 104 L CB 1.025 43.106 42.059 0.037 0.000 1.218 104 L HN 0.395 nan 8.230 nan 0.000 0.424 105 E N 2.309 122.532 120.200 0.039 0.000 2.374 105 E HA 0.088 4.439 4.350 0.003 0.000 0.260 105 E C 0.786 177.346 176.600 -0.066 0.000 1.101 105 E CA -0.301 56.110 56.400 0.018 0.000 0.907 105 E CB 0.925 30.639 29.700 0.023 0.000 1.014 105 E HN 0.381 nan 8.360 nan 0.000 0.427 106 E N 1.286 121.432 120.200 -0.091 0.000 2.160 106 E HA -0.190 4.162 4.350 0.003 0.000 0.195 106 E C 1.138 177.489 176.600 -0.416 0.000 0.991 106 E CA 1.028 57.312 56.400 -0.193 0.000 0.810 106 E CB -0.126 29.513 29.700 -0.102 0.000 0.742 106 E HN 0.438 nan 8.360 nan 0.000 0.466 107 N N -0.055 118.498 118.700 -0.245 0.000 2.449 107 N HA -0.141 4.601 4.740 0.003 0.000 0.191 107 N C 0.025 175.530 175.510 -0.008 0.000 1.161 107 N CA 0.494 53.450 53.050 -0.156 0.000 0.863 107 N CB -0.273 38.189 38.487 -0.042 0.000 0.980 107 N HN 0.154 nan 8.380 nan 0.000 0.458 108 H N -3.427 115.740 119.070 0.161 0.000 3.642 108 H HA -0.199 4.358 4.556 0.002 0.000 0.185 108 H C -0.886 174.506 175.328 0.106 0.000 0.992 108 H CA 0.924 57.041 56.048 0.115 0.000 1.216 108 H CB -2.191 27.608 29.762 0.063 0.000 1.055 108 H HN 0.428 nan 8.280 nan 0.000 0.351 109 Y N 1.296 121.641 120.300 0.075 0.000 2.354 109 Y HA 0.395 4.946 4.550 0.002 0.000 0.322 109 Y C 1.207 177.143 175.900 0.061 0.000 1.253 109 Y CA -0.708 57.442 58.100 0.084 0.000 1.272 109 Y CB 0.843 39.324 38.460 0.036 0.000 1.255 109 Y HN 0.003 nan 8.280 nan 0.000 0.500 110 N N -0.183 118.667 118.700 0.250 0.000 2.404 110 N HA 0.420 5.162 4.740 0.003 0.000 0.297 110 N C -0.843 174.721 175.510 0.090 0.000 1.163 110 N CA -0.718 52.386 53.050 0.090 0.000 0.864 110 N CB 1.701 40.188 38.487 -0.001 0.000 1.247 110 N HN 0.610 nan 8.380 nan 0.000 0.510 111 T N -2.187 112.311 114.554 -0.093 0.000 2.912 111 T HA 0.661 5.013 4.350 0.003 0.000 0.288 111 T C -1.224 173.295 174.700 -0.301 0.000 1.030 111 T CA -0.556 61.561 62.100 0.029 0.000 1.020 111 T CB 0.761 69.731 68.868 0.171 0.000 1.056 111 T HN 0.305 nan 8.240 nan 0.000 0.480 112 Y N 0.241 120.759 120.300 0.364 0.000 2.326 112 Y HA 0.503 5.055 4.550 0.003 0.000 0.329 112 Y C 0.334 176.479 175.900 0.408 0.000 0.973 112 Y CA -0.808 57.452 58.100 0.267 0.000 1.162 112 Y CB 2.258 40.691 38.460 -0.044 0.000 1.147 112 Y HN 0.738 nan 8.280 nan 0.000 0.456 113 T N 1.911 116.715 114.554 0.416 0.000 2.794 113 T HA 0.186 4.538 4.350 0.003 0.000 0.280 113 T C 0.010 174.891 174.700 0.302 0.000 0.987 113 T CA -0.776 61.452 62.100 0.213 0.000 0.993 113 T CB 1.243 70.071 68.868 -0.066 0.000 0.939 113 T HN 0.592 nan 8.240 nan 0.000 0.449 114 S N 2.488 118.359 115.700 0.285 0.000 2.596 114 S HA -0.005 4.467 4.470 0.003 0.000 0.298 114 S C 1.527 176.055 174.600 -0.120 0.000 1.255 114 S CA -0.147 58.056 58.200 0.006 0.000 1.083 114 S CB 0.192 63.526 63.200 0.225 0.000 0.837 114 S HN 0.795 nan 8.310 nan 0.000 0.499 115 K N 4.568 124.811 120.400 -0.262 0.000 2.025 115 K HA -0.119 4.202 4.320 0.003 0.000 0.207 115 K C 2.117 178.573 176.600 -0.241 0.000 1.049 115 K CA 1.516 57.676 56.287 -0.211 0.000 0.933 115 K CB -0.236 32.132 32.500 -0.221 0.000 0.714 115 K HN 0.728 nan 8.250 nan 0.000 0.438 116 K N -0.371 119.837 120.400 -0.321 0.000 2.152 116 K HA -0.154 4.168 4.320 0.003 0.000 0.206 116 K C 0.678 176.913 176.600 -0.609 0.000 1.048 116 K CA 1.333 57.348 56.287 -0.454 0.000 0.933 116 K CB 0.049 32.231 32.500 -0.530 0.000 0.721 116 K HN 0.357 nan 8.250 nan 0.000 0.447 117 H N -1.039 117.928 119.070 -0.171 0.000 2.469 117 H HA 0.247 4.804 4.556 0.002 0.000 0.286 117 H C 1.007 176.140 175.328 -0.325 0.000 1.106 117 H CA 0.364 56.230 56.048 -0.303 0.000 1.055 117 H CB 0.834 30.382 29.762 -0.357 0.000 1.618 117 H HN 0.251 nan 8.280 nan 0.000 0.559 118 A N 1.519 124.234 122.820 -0.174 0.000 1.978 118 A HA -0.186 4.136 4.320 0.003 0.000 0.220 118 A C 2.331 179.803 177.584 -0.188 0.000 1.170 118 A CA 1.589 53.526 52.037 -0.165 0.000 0.636 118 A CB -0.065 18.851 19.000 -0.140 0.000 0.810 118 A HN 0.446 nan 8.150 nan 0.000 0.448 119 E N 0.781 120.864 120.200 -0.195 0.000 2.268 119 E HA -0.189 4.163 4.350 0.003 0.000 0.195 119 E C 1.252 177.724 176.600 -0.213 0.000 0.995 119 E CA 1.461 57.756 56.400 -0.175 0.000 0.836 119 E CB -0.327 29.282 29.700 -0.151 0.000 0.763 119 E HN 0.648 nan 8.360 nan 0.000 0.491 120 K N 0.310 120.497 120.400 -0.355 0.000 2.393 120 K HA 0.073 4.395 4.320 0.003 0.000 0.193 120 K C -0.093 176.340 176.600 -0.279 0.000 1.026 120 K CA 0.207 56.210 56.287 -0.475 0.000 1.064 120 K CB 0.119 31.899 32.500 -1.199 0.000 0.833 120 K HN 0.018 nan 8.250 nan 0.000 0.521 121 N N 0.425 118.992 118.700 -0.223 0.000 2.740 121 N HA -0.167 4.575 4.740 0.003 0.000 0.248 121 N C -1.409 174.031 175.510 -0.117 0.000 1.062 121 N CA 0.849 53.776 53.050 -0.206 0.000 0.704 121 N CB -1.362 37.076 38.487 -0.083 0.000 0.968 121 N HN 0.230 nan 8.380 nan 0.000 0.547 122 W N 0.702 121.885 121.300 -0.195 0.000 2.345 122 W HA 0.435 5.096 4.660 0.002 0.000 0.308 122 W C 0.691 177.152 176.519 -0.097 0.000 1.273 122 W CA -0.505 56.801 57.345 -0.066 0.000 1.243 122 W CB -0.435 29.046 29.460 0.034 0.000 1.260 122 W HN -0.038 nan 8.180 nan 0.000 0.509 123 F N 1.406 121.580 119.950 0.373 0.000 2.399 123 F HA 0.373 4.902 4.527 0.002 0.000 0.328 123 F C 0.569 176.531 175.800 0.269 0.000 1.084 123 F CA -1.156 57.033 58.000 0.315 0.000 1.053 123 F CB 0.496 39.654 39.000 0.264 0.000 1.209 123 F HN -0.249 nan 8.300 nan 0.000 0.502 124 V N 1.949 122.132 119.914 0.448 0.000 2.540 124 V HA 0.444 4.565 4.120 0.003 0.000 0.297 124 V C 0.492 176.821 176.094 0.391 0.000 1.024 124 V CA 0.236 62.668 62.300 0.221 0.000 1.105 124 V CB 0.016 31.751 31.823 -0.147 0.000 0.938 124 V HN 0.886 nan 8.190 nan 0.000 0.482 125 G N 4.549 113.534 108.800 0.308 0.000 2.733 125 G HA2 0.688 4.650 3.960 0.003 0.000 0.297 125 G HA3 0.688 4.650 3.960 0.003 0.000 0.297 125 G C -1.643 173.377 174.900 0.201 0.000 1.422 125 G CA -0.745 44.537 45.100 0.303 0.000 0.942 125 G HN 0.573 nan 8.290 nan 0.000 0.510 126 L N 1.019 122.310 121.223 0.113 0.000 2.386 126 L HA 0.503 4.845 4.340 0.003 0.000 0.271 126 L C 0.267 177.075 176.870 -0.103 0.000 0.993 126 L CA -0.993 53.839 54.840 -0.013 0.000 0.819 126 L CB 2.511 44.550 42.059 -0.034 0.000 1.294 126 L HN 0.411 nan 8.230 nan 0.000 0.414 127 K N 1.337 121.663 120.400 -0.123 0.000 2.120 127 K HA 0.202 4.524 4.320 0.003 0.000 0.245 127 K C 0.600 177.102 176.600 -0.163 0.000 1.024 127 K CA -0.479 55.736 56.287 -0.120 0.000 0.906 127 K CB 0.987 33.432 32.500 -0.092 0.000 1.051 127 K HN 0.438 nan 8.250 nan 0.000 0.491 128 K N 1.031 121.384 120.400 -0.078 0.000 2.280 128 K HA -0.145 4.176 4.320 0.003 0.000 0.202 128 K C 1.244 177.874 176.600 0.050 0.000 1.047 128 K CA 1.417 57.710 56.287 0.011 0.000 0.942 128 K CB -0.140 32.364 32.500 0.007 0.000 0.739 128 K HN 0.517 nan 8.250 nan 0.000 0.457 129 N N -0.141 118.532 118.700 -0.045 0.000 2.461 129 N HA -0.017 4.725 4.740 0.003 0.000 0.188 129 N C 0.974 176.416 175.510 -0.112 0.000 1.134 129 N CA 0.978 54.014 53.050 -0.024 0.000 0.878 129 N CB 0.473 38.948 38.487 -0.021 0.000 0.972 129 N HN 0.224 nan 8.380 nan 0.000 0.456 130 G N -0.631 107.917 108.800 -0.421 0.000 2.195 130 G HA2 -0.298 3.663 3.960 0.003 0.000 0.246 130 G HA3 -0.298 3.663 3.960 0.003 0.000 0.246 130 G C 0.104 174.842 174.900 -0.270 0.000 0.984 130 G CA 0.450 45.179 45.100 -0.618 0.000 0.633 130 G HN 0.881 nan 8.290 nan 0.000 0.525 131 S N -0.715 114.886 115.700 -0.166 0.000 2.632 131 S HA 0.575 5.047 4.470 0.003 0.000 0.271 131 S C 0.813 175.369 174.600 -0.073 0.000 1.260 131 S CA -0.141 58.006 58.200 -0.088 0.000 1.010 131 S CB 1.629 64.795 63.200 -0.056 0.000 0.965 131 S HN 0.888 nan 8.310 nan 0.000 0.534 132 C N 2.018 121.297 119.300 -0.035 0.000 2.596 132 C HA 0.196 4.658 4.460 0.003 0.000 0.414 132 C C 0.966 175.944 174.990 -0.021 0.000 1.396 132 C CA 0.143 59.154 59.018 -0.012 0.000 1.698 132 C CB -0.997 26.744 27.740 0.002 0.000 2.572 132 C HN 0.891 nan 8.230 nan 0.000 0.604 133 K N 4.493 124.891 120.400 -0.004 0.000 2.266 133 K HA 0.228 4.550 4.320 0.003 0.000 0.274 133 K C 0.648 177.238 176.600 -0.017 0.000 1.090 133 K CA -0.309 55.971 56.287 -0.011 0.000 0.925 133 K CB 0.357 32.858 32.500 0.003 0.000 1.225 133 K HN 0.795 nan 8.250 nan 0.000 0.458 134 R N 2.729 123.187 120.500 -0.070 0.000 2.734 134 R HA 0.072 4.414 4.340 0.003 0.000 0.266 134 R C 1.008 177.161 176.300 -0.246 0.000 1.044 134 R CA 0.430 56.441 56.100 -0.149 0.000 1.128 134 R CB 0.269 30.454 30.300 -0.192 0.000 1.010 134 R HN 0.652 nan 8.270 nan 0.000 0.461 135 G N 2.514 111.051 108.800 -0.438 0.000 2.732 135 G HA2 -0.291 3.670 3.960 0.003 0.000 0.222 135 G HA3 -0.291 3.670 3.960 0.003 0.000 0.222 135 G C -0.807 173.669 174.900 -0.707 0.000 1.203 135 G CA 0.810 45.492 45.100 -0.697 0.000 0.780 135 G HN 0.727 nan 8.290 nan 0.000 0.621 136 P HA -0.018 nan 4.420 nan 0.000 0.225 136 P C 1.454 178.736 177.300 -0.031 0.000 1.148 136 P CA 0.912 63.886 63.100 -0.209 0.000 0.779 136 P CB -0.016 31.607 31.700 -0.128 0.000 0.780 137 R N -0.388 120.065 120.500 -0.078 0.000 2.276 137 R HA 0.074 4.416 4.340 0.003 0.000 0.196 137 R C 1.159 177.500 176.300 0.067 0.000 0.961 137 R CA 0.434 56.530 56.100 -0.007 0.000 1.024 137 R CB -0.358 29.919 30.300 -0.039 0.000 0.940 137 R HN 0.283 nan 8.270 nan 0.000 0.480 138 T N -1.645 112.986 114.554 0.128 0.000 2.849 138 T HA 0.199 4.550 4.350 0.003 0.000 0.284 138 T C -0.472 174.460 174.700 0.386 0.000 1.004 138 T CA -0.458 61.789 62.100 0.244 0.000 1.021 138 T CB 1.479 70.564 68.868 0.362 0.000 1.013 138 T HN 0.209 nan 8.240 nan 0.000 0.527 139 H N -0.138 119.054 119.070 0.202 0.000 3.086 139 H HA 0.320 4.877 4.556 0.002 0.000 0.353 139 H C -1.698 173.678 175.328 0.080 0.000 1.134 139 H CA -0.899 55.273 56.048 0.206 0.000 1.248 139 H CB 0.868 30.693 29.762 0.104 0.000 1.878 139 H HN 0.775 nan 8.280 nan 0.000 0.527 140 Y N 4.155 124.270 120.300 -0.310 0.000 2.811 140 Y HA 0.267 4.818 4.550 0.002 0.000 0.334 140 Y C 1.516 177.218 175.900 -0.330 0.000 1.247 140 Y CA 2.403 60.291 58.100 -0.353 0.000 1.526 140 Y CB 0.181 38.555 38.460 -0.143 0.000 1.284 140 Y HN 0.990 nan 8.280 nan 0.000 0.586 141 G N 3.384 111.557 108.800 -1.046 0.000 2.241 141 G HA2 -0.267 3.695 3.960 0.003 0.000 0.244 141 G HA3 -0.267 3.695 3.960 0.003 0.000 0.244 141 G C 0.189 174.857 174.900 -0.385 0.000 0.998 141 G CA 0.164 44.842 45.100 -0.704 0.000 0.621 141 G HN 0.669 nan 8.290 nan 0.000 0.519 142 Q N 0.411 120.032 119.800 -0.299 0.000 2.364 142 Q HA 0.389 4.730 4.340 0.003 0.000 0.267 142 Q C 1.338 177.183 176.000 -0.258 0.000 0.999 142 Q CA 0.131 55.818 55.803 -0.194 0.000 0.886 142 Q CB 0.699 29.374 28.738 -0.106 0.000 1.243 142 Q HN 0.405 nan 8.270 nan 0.000 0.415 143 K N 1.318 121.580 120.400 -0.229 0.000 2.147 143 K HA -0.177 4.144 4.320 0.003 0.000 0.205 143 K C 1.851 178.270 176.600 -0.302 0.000 1.049 143 K CA 1.076 57.196 56.287 -0.279 0.000 0.936 143 K CB -0.108 32.246 32.500 -0.243 0.000 0.722 143 K HN 0.676 nan 8.250 nan 0.000 0.446 144 A N 1.967 124.651 122.820 -0.226 0.000 2.032 144 A HA -0.169 4.153 4.320 0.003 0.000 0.221 144 A C 2.021 179.477 177.584 -0.214 0.000 1.165 144 A CA 1.594 53.512 52.037 -0.198 0.000 0.645 144 A CB -0.751 18.192 19.000 -0.094 0.000 0.807 144 A HN 0.531 nan 8.150 nan 0.000 0.453 145 I N -3.711 116.733 120.570 -0.211 0.000 3.956 145 I HA 0.368 4.539 4.170 0.003 0.000 0.333 145 I C -0.277 175.803 176.117 -0.061 0.000 1.302 145 I CA -0.248 61.008 61.300 -0.074 0.000 1.122 145 I CB 0.088 37.911 38.000 -0.294 0.000 1.013 145 I HN -0.019 nan 8.210 nan 0.000 0.405 146 L N 2.221 123.255 121.223 -0.315 0.000 2.257 146 L HA 0.483 4.825 4.340 0.003 0.000 0.290 146 L C -1.207 175.537 176.870 -0.209 0.000 1.044 146 L CA -0.262 54.480 54.840 -0.163 0.000 0.810 146 L CB 0.876 42.760 42.059 -0.293 0.000 1.193 146 L HN 0.045 nan 8.230 nan 0.000 0.425 147 F N 3.911 124.050 119.950 0.315 0.000 2.529 147 F HA 0.411 4.940 4.527 0.003 0.000 0.320 147 F C -0.291 175.656 175.800 0.245 0.000 1.118 147 F CA -0.769 57.411 58.000 0.300 0.000 0.915 147 F CB 1.980 41.137 39.000 0.262 0.000 1.161 147 F HN 0.198 nan 8.300 nan 0.000 0.445 148 L N 6.533 127.890 121.223 0.222 0.000 2.265 148 L HA 0.636 4.978 4.340 0.003 0.000 0.289 148 L C -2.659 174.273 176.870 0.104 0.000 1.033 148 L CA -2.436 52.353 54.840 -0.086 0.000 0.814 148 L CB 0.781 42.525 42.059 -0.525 0.000 1.203 148 L HN 0.205 nan 8.230 nan 0.000 0.423 149 P HA 0.269 nan 4.420 nan 0.000 0.271 149 P C -1.099 176.236 177.300 0.058 0.000 1.220 149 P CA 0.160 63.325 63.100 0.108 0.000 0.768 149 P CB 0.645 32.411 31.700 0.110 0.000 0.848 150 L N 5.174 126.446 121.223 0.080 0.000 2.333 150 L HA 0.613 4.955 4.340 0.003 0.000 0.263 150 L C -2.261 174.631 176.870 0.037 0.000 1.014 150 L CA -2.726 52.145 54.840 0.051 0.000 0.820 150 L CB 2.659 44.773 42.059 0.091 0.000 1.352 150 L HN 0.179 nan 8.230 nan 0.000 0.421 151 P HA 0.189 nan 4.420 nan 0.000 0.276 151 P C -1.100 176.197 177.300 -0.006 0.000 1.252 151 P CA -0.314 62.784 63.100 -0.003 0.000 0.802 151 P CB 1.630 33.319 31.700 -0.017 0.000 1.035 152 V N 1.131 121.037 119.914 -0.013 0.000 2.555 152 V HA 0.242 4.363 4.120 0.003 0.000 0.302 152 V C 0.815 176.896 176.094 -0.022 0.000 1.038 152 V CA -0.494 61.791 62.300 -0.025 0.000 0.887 152 V CB 1.508 33.314 31.823 -0.028 0.000 0.991 152 V HN 0.725 nan 8.190 nan 0.000 0.434 153 S N 2.542 118.226 115.700 -0.026 0.000 2.584 153 S HA 0.081 4.552 4.470 0.003 0.000 0.270 153 S C 1.461 176.053 174.600 -0.014 0.000 1.346 153 S CA 0.110 58.298 58.200 -0.019 0.000 1.018 153 S CB 1.037 64.224 63.200 -0.022 0.000 0.899 153 S HN 1.089 nan 8.310 nan 0.000 0.542 154 S N 0.255 115.952 115.700 -0.005 0.000 2.399 154 S HA -0.068 4.404 4.470 0.003 0.000 0.231 154 S C 0.330 174.927 174.600 -0.006 0.000 1.022 154 S CA 0.942 59.142 58.200 0.001 0.000 0.983 154 S CB -0.923 62.283 63.200 0.011 0.000 0.803 154 S HN 0.968 nan 8.310 nan 0.000 0.480 155 D N 0.000 120.394 120.400 -0.011 0.000 6.856 155 D HA 0.000 4.642 4.640 0.003 0.000 0.175 155 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 155 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 155 D HN 0.000 nan 8.370 nan 0.000 0.683