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 2yxs_1_A DATA FIRST_RESID 15 DATA SEQUENCE LQNIIYNPVI PYVGTIPDQL DPGTLIVICG HVPSDADRFQ VDLQNGSSVK DATA SEQUENCE PRADVAFHFN PRFKRAGCIV CNTLINEKWG REEITYDTPF KREKSFEIVI DATA SEQUENCE XVLKDKFQVA VNGKHTLLYG HRIGPEKIDT LGIYGKVNIH SIGFSGPSSG 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.902 176.870 0.053 0.000 1.165 15 L CA 0.000 54.861 54.840 0.036 0.000 0.813 15 L CB 0.000 42.060 42.059 0.002 0.000 0.961 16 Q N 0.762 120.613 119.800 0.085 0.000 2.345 16 Q HA 0.439 4.777 4.340 -0.003 0.000 0.268 16 Q C -0.683 175.403 176.000 0.144 0.000 1.054 16 Q CA -0.498 55.364 55.803 0.098 0.000 0.835 16 Q CB 1.529 30.325 28.738 0.096 0.000 1.339 16 Q HN 0.626 nan 8.270 nan 0.000 0.447 17 N N 2.283 121.044 118.700 0.101 0.000 2.725 17 N HA -0.202 4.537 4.740 -0.003 0.000 0.251 17 N C -0.808 174.774 175.510 0.119 0.000 1.031 17 N CA 0.877 53.993 53.050 0.111 0.000 0.720 17 N CB -1.361 37.192 38.487 0.109 0.000 0.930 17 N HN 0.579 nan 8.380 nan 0.000 0.543 18 I N 1.027 121.597 120.570 0.000 0.000 2.588 18 I HA 0.089 4.258 4.170 -0.003 0.000 0.283 18 I C 0.881 176.832 176.117 -0.276 0.000 1.119 18 I CA 0.164 61.349 61.300 -0.192 0.000 1.419 18 I CB 0.528 38.318 38.000 -0.349 0.000 1.394 18 I HN 0.004 nan 8.210 nan 0.000 0.562 19 I N 6.985 127.344 120.570 -0.352 0.000 2.389 19 I HA 0.302 4.471 4.170 -0.003 0.000 0.288 19 I C -0.549 175.317 176.117 -0.419 0.000 0.999 19 I CA -0.637 60.498 61.300 -0.274 0.000 1.129 19 I CB 1.118 39.003 38.000 -0.191 0.000 1.288 19 I HN 0.350 nan 8.210 nan 0.000 0.444 20 Y N 3.585 123.858 120.300 -0.045 0.000 2.387 20 Y HA 0.245 4.793 4.550 -0.002 0.000 0.336 20 Y C 1.121 176.988 175.900 -0.055 0.000 1.067 20 Y CA -0.873 57.199 58.100 -0.048 0.000 1.114 20 Y CB 0.759 39.200 38.460 -0.031 0.000 1.208 20 Y HN 0.694 nan 8.280 nan 0.000 0.458 21 N N 2.026 120.797 118.700 0.118 0.000 2.689 21 N HA -0.155 4.583 4.740 -0.003 0.000 0.263 21 N C -2.772 172.743 175.510 0.008 0.000 0.987 21 N CA -0.118 52.962 53.050 0.050 0.000 0.782 21 N CB -0.452 38.061 38.487 0.044 0.000 0.903 21 N HN 0.325 nan 8.380 nan 0.000 0.547 22 P HA 0.123 nan 4.420 nan 0.000 0.274 22 P C -0.250 177.055 177.300 0.008 0.000 1.231 22 P CA -0.413 62.648 63.100 -0.065 0.000 0.790 22 P CB 0.962 32.453 31.700 -0.348 0.000 0.951 23 V N 3.714 123.676 119.914 0.080 0.000 2.555 23 V HA 0.055 4.173 4.120 -0.003 0.000 0.286 23 V C 0.787 176.947 176.094 0.109 0.000 1.044 23 V CA -0.006 62.342 62.300 0.080 0.000 1.026 23 V CB 0.317 32.189 31.823 0.081 0.000 0.981 23 V HN 0.359 nan 8.190 nan 0.000 0.480 24 I N 7.064 127.680 120.570 0.076 0.000 2.359 24 I HA 0.425 4.594 4.170 -0.003 0.000 0.294 24 I C -1.911 174.263 176.117 0.095 0.000 0.987 24 I CA -2.056 59.294 61.300 0.084 0.000 1.225 24 I CB 1.016 39.048 38.000 0.055 0.000 1.366 24 I HN 0.502 nan 8.210 nan 0.000 0.466 25 P HA 0.053 nan 4.420 nan 0.000 0.267 25 P C -1.438 175.901 177.300 0.064 0.000 1.205 25 P CA 0.050 63.221 63.100 0.120 0.000 0.765 25 P CB 0.091 31.945 31.700 0.256 0.000 0.828 26 Y N 3.405 123.596 120.300 -0.182 0.000 2.352 26 Y HA 0.542 5.091 4.550 -0.003 0.000 0.339 26 Y C -1.157 174.626 175.900 -0.195 0.000 0.992 26 Y CA -0.848 57.167 58.100 -0.141 0.000 1.100 26 Y CB 1.390 39.782 38.460 -0.113 0.000 1.192 26 Y HN 0.130 nan 8.280 nan 0.000 0.458 27 V N 5.977 125.354 119.914 -0.895 0.000 2.488 27 V HA 0.737 4.856 4.120 -0.003 0.000 0.293 27 V C -0.192 175.439 176.094 -0.773 0.000 1.027 27 V CA -0.338 61.571 62.300 -0.653 0.000 0.862 27 V CB 1.313 33.004 31.823 -0.220 0.000 1.008 27 V HN 1.028 nan 8.190 nan 0.000 0.428 28 G N 1.848 110.225 108.800 -0.705 0.000 2.667 28 G HA2 0.590 4.549 3.960 -0.003 0.000 0.298 28 G HA3 0.590 4.549 3.960 -0.003 0.000 0.298 28 G C -0.576 174.283 174.900 -0.068 0.000 1.377 28 G CA -0.547 44.363 45.100 -0.316 0.000 0.964 28 G HN 0.441 nan 8.290 nan 0.000 0.493 29 T N 1.764 116.296 114.554 -0.038 0.000 2.916 29 T HA 0.226 4.574 4.350 -0.003 0.000 0.303 29 T C 0.787 175.456 174.700 -0.051 0.000 1.025 29 T CA 0.407 62.489 62.100 -0.030 0.000 1.142 29 T CB 0.479 69.326 68.868 -0.034 0.000 0.947 29 T HN 0.263 nan 8.240 nan 0.000 0.544 30 I N 5.325 125.838 120.570 -0.094 0.000 2.474 30 I HA 0.158 4.326 4.170 -0.003 0.000 0.287 30 I C -1.165 174.768 176.117 -0.306 0.000 1.048 30 I CA -2.183 58.942 61.300 -0.292 0.000 1.383 30 I CB 1.392 39.252 38.000 -0.232 0.000 1.412 30 I HN 0.507 nan 8.210 nan 0.000 0.531 31 P HA -0.112 nan 4.420 nan 0.000 0.215 31 P C -0.317 176.872 177.300 -0.185 0.000 1.157 31 P CA 1.495 64.433 63.100 -0.269 0.000 0.874 31 P CB 0.211 31.735 31.700 -0.293 0.000 0.790 32 D N -2.102 118.172 120.400 -0.209 0.000 2.523 32 D HA 0.164 4.802 4.640 -0.003 0.000 0.236 32 D C -0.166 176.094 176.300 -0.067 0.000 1.094 32 D CA -0.576 53.363 54.000 -0.101 0.000 0.942 32 D CB 1.062 41.826 40.800 -0.060 0.000 1.447 32 D HN -0.115 nan 8.370 nan 0.000 0.479 33 Q N 0.685 120.467 119.800 -0.029 0.000 2.330 33 Q HA 0.128 4.466 4.340 -0.003 0.000 0.279 33 Q C 0.123 176.134 176.000 0.018 0.000 1.024 33 Q CA 0.223 56.022 55.803 -0.006 0.000 0.900 33 Q CB 0.946 29.681 28.738 -0.006 0.000 1.221 33 Q HN 0.325 nan 8.270 nan 0.000 0.396 34 L N 3.872 125.122 121.223 0.046 0.000 2.437 34 L HA 0.075 4.414 4.340 -0.003 0.000 0.243 34 L C 0.114 177.011 176.870 0.045 0.000 1.346 34 L CA -0.288 54.604 54.840 0.087 0.000 1.233 34 L CB -0.358 41.798 42.059 0.161 0.000 1.436 34 L HN 0.298 nan 8.230 nan 0.000 0.416 35 D N 2.351 122.769 120.400 0.031 0.000 2.362 35 D HA 0.161 4.799 4.640 -0.003 0.000 0.242 35 D C -2.115 174.197 176.300 0.020 0.000 1.132 35 D CA -1.412 52.594 54.000 0.010 0.000 0.907 35 D CB 0.594 41.399 40.800 0.009 0.000 1.195 35 D HN 0.080 nan 8.370 nan 0.000 0.429 36 P HA 0.014 nan 4.420 nan 0.000 0.259 36 P C 0.827 178.143 177.300 0.026 0.000 1.163 36 P CA 1.032 64.139 63.100 0.012 0.000 0.760 36 P CB 0.336 32.036 31.700 0.001 0.000 0.762 37 G N 1.557 110.380 108.800 0.038 0.000 2.213 37 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.226 37 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.226 37 G C 0.368 175.305 174.900 0.062 0.000 0.992 37 G CA -0.049 45.076 45.100 0.042 0.000 0.632 37 G HN 0.587 nan 8.290 nan 0.000 0.511 38 T N 1.878 116.480 114.554 0.081 0.000 2.930 38 T HA 0.525 4.873 4.350 -0.003 0.000 0.306 38 T C 0.451 175.228 174.700 0.127 0.000 1.045 38 T CA 0.384 62.551 62.100 0.112 0.000 1.134 38 T CB 1.078 70.030 68.868 0.139 0.000 0.961 38 T HN 0.366 nan 8.240 nan 0.000 0.545 39 L N 3.481 124.777 121.223 0.122 0.000 2.346 39 L HA 0.607 4.946 4.340 -0.003 0.000 0.274 39 L C -0.352 176.557 176.870 0.065 0.000 1.007 39 L CA -0.863 54.029 54.840 0.088 0.000 0.818 39 L CB 1.643 43.732 42.059 0.051 0.000 1.284 39 L HN 0.513 nan 8.230 nan 0.000 0.424 40 I N 3.370 123.940 120.570 0.001 0.000 2.411 40 I HA 0.327 4.495 4.170 -0.003 0.000 0.284 40 I C -0.708 175.299 176.117 -0.183 0.000 1.012 40 I CA -0.665 60.531 61.300 -0.174 0.000 1.119 40 I CB 1.940 39.894 38.000 -0.076 0.000 1.261 40 I HN 0.193 nan 8.210 nan 0.000 0.448 41 V N 7.715 127.477 119.914 -0.252 0.000 2.370 41 V HA 0.471 4.590 4.120 -0.003 0.000 0.283 41 V C 0.012 176.003 176.094 -0.172 0.000 1.023 41 V CA -0.356 61.852 62.300 -0.153 0.000 0.857 41 V CB 1.652 33.410 31.823 -0.108 0.000 0.985 41 V HN 0.488 nan 8.190 nan 0.000 0.443 42 I N 4.402 124.928 120.570 -0.073 0.000 2.439 42 I HA 0.423 4.591 4.170 -0.003 0.000 0.285 42 I C -0.510 175.640 176.117 0.055 0.000 1.021 42 I CA -0.140 61.140 61.300 -0.034 0.000 1.091 42 I CB 1.676 39.688 38.000 0.020 0.000 1.242 42 I HN 0.518 nan 8.210 nan 0.000 0.439 43 C N 4.811 124.070 119.300 -0.069 0.000 2.355 43 C HA 0.957 5.416 4.460 -0.003 0.000 0.332 43 C C 0.842 175.505 174.990 -0.545 0.000 1.255 43 C CA -0.196 58.705 59.018 -0.195 0.000 1.792 43 C CB 0.420 28.104 27.740 -0.093 0.000 2.300 43 C HN 1.022 nan 8.230 nan 0.000 0.515 44 G N 1.031 109.091 108.800 -1.234 0.000 2.650 44 G HA2 0.618 4.576 3.960 -0.003 0.000 0.310 44 G HA3 0.618 4.576 3.960 -0.003 0.000 0.310 44 G C -2.156 171.735 174.900 -1.681 0.000 1.270 44 G CA -0.300 43.812 45.100 -1.647 0.000 0.810 44 G HN 0.748 nan 8.290 nan 0.000 0.493 45 H N -1.827 116.592 119.070 -1.084 0.000 2.996 45 H HA 0.591 5.146 4.556 -0.002 0.000 0.368 45 H C -1.190 174.079 175.328 -0.099 0.000 1.185 45 H CA -0.512 55.279 56.048 -0.428 0.000 1.160 45 H CB 2.310 31.976 29.762 -0.160 0.000 1.820 45 H HN 0.357 nan 8.280 nan 0.000 0.547 46 V N 6.231 126.067 119.914 -0.130 0.000 2.364 46 V HA 0.274 4.393 4.120 -0.003 0.000 0.272 46 V C -2.110 173.960 176.094 -0.040 0.000 1.036 46 V CA -1.605 60.651 62.300 -0.074 0.000 0.880 46 V CB 0.790 32.516 31.823 -0.161 0.000 0.991 46 V HN 0.741 nan 8.190 nan 0.000 0.460 47 P HA 0.100 nan 4.420 nan 0.000 0.270 47 P C -0.089 177.185 177.300 -0.043 0.000 1.223 47 P CA 0.006 63.112 63.100 0.010 0.000 0.785 47 P CB 0.366 32.060 31.700 -0.009 0.000 0.923 48 S N 1.664 117.361 115.700 -0.005 0.000 2.546 48 S HA -0.015 4.454 4.470 -0.003 0.000 0.290 48 S C 0.708 175.285 174.600 -0.039 0.000 1.290 48 S CA 0.570 58.759 58.200 -0.018 0.000 1.069 48 S CB -0.651 62.550 63.200 0.003 0.000 0.846 48 S HN 0.690 nan 8.310 nan 0.000 0.495 49 D N 0.451 120.821 120.400 -0.050 0.000 2.983 49 D HA -0.197 4.441 4.640 -0.003 0.000 0.225 49 D C 0.279 176.547 176.300 -0.053 0.000 1.174 49 D CA 0.945 54.922 54.000 -0.038 0.000 0.831 49 D CB -1.084 39.710 40.800 -0.010 0.000 1.104 49 D HN 0.834 nan 8.370 nan 0.000 0.421 50 A N 0.423 123.165 122.820 -0.130 0.000 2.531 50 A HA 0.267 4.586 4.320 -0.003 0.000 0.236 50 A C 1.438 179.009 177.584 -0.022 0.000 1.062 50 A CA 0.663 52.627 52.037 -0.123 0.000 0.760 50 A CB 0.343 19.176 19.000 -0.279 0.000 0.995 50 A HN 0.365 nan 8.150 nan 0.000 0.501 51 D N 0.965 121.415 120.400 0.082 0.000 2.259 51 D HA 0.090 4.728 4.640 -0.003 0.000 0.216 51 D C 0.670 177.126 176.300 0.259 0.000 0.961 51 D CA 1.081 55.166 54.000 0.143 0.000 0.878 51 D CB -0.014 40.831 40.800 0.075 0.000 1.009 51 D HN 0.815 nan 8.370 nan 0.000 0.490 52 R N -1.684 118.966 120.500 0.250 0.000 2.829 52 R HA 0.505 4.844 4.340 -0.003 0.000 0.283 52 R C -1.647 174.793 176.300 0.233 0.000 1.013 52 R CA -1.103 55.115 56.100 0.197 0.000 0.848 52 R CB 0.414 30.687 30.300 -0.045 0.000 1.291 52 R HN 0.122 nan 8.270 nan 0.000 0.496 53 F N -0.921 119.029 119.950 -0.001 0.000 2.741 53 F HA 0.618 5.144 4.527 -0.001 0.000 0.313 53 F C -1.885 173.844 175.800 -0.118 0.000 1.153 53 F CA -0.895 57.096 58.000 -0.016 0.000 0.931 53 F CB 1.774 40.777 39.000 0.006 0.000 1.335 53 F HN 0.828 nan 8.300 nan 0.000 0.460 54 Q N 1.152 121.061 119.800 0.182 0.000 2.418 54 Q HA 0.757 5.095 4.340 -0.003 0.000 0.282 54 Q C -2.384 173.723 176.000 0.179 0.000 1.044 54 Q CA -1.193 54.588 55.803 -0.038 0.000 0.813 54 Q CB 2.825 31.536 28.738 -0.045 0.000 1.428 54 Q HN 0.714 nan 8.270 nan 0.000 0.402 55 V N 2.206 122.152 119.914 0.053 0.000 2.378 55 V HA 0.377 4.496 4.120 -0.003 0.000 0.288 55 V C -1.212 174.891 176.094 0.014 0.000 1.016 55 V CA -0.506 61.843 62.300 0.082 0.000 0.840 55 V CB 1.570 33.435 31.823 0.071 0.000 0.994 55 V HN 0.745 nan 8.190 nan 0.000 0.431 56 D N 4.947 125.425 120.400 0.131 0.000 2.375 56 D HA 0.493 5.131 4.640 -0.003 0.000 0.247 56 D C -0.465 175.925 176.300 0.150 0.000 1.061 56 D CA -0.244 53.855 54.000 0.165 0.000 0.834 56 D CB 2.649 43.657 40.800 0.346 0.000 1.247 56 D HN 0.319 nan 8.370 nan 0.000 0.489 57 L N 2.524 123.829 121.223 0.137 0.000 2.259 57 L HA 0.298 4.637 4.340 -0.003 0.000 0.288 57 L C 0.457 177.438 176.870 0.185 0.000 1.051 57 L CA -0.433 54.512 54.840 0.175 0.000 0.824 57 L CB 0.559 42.735 42.059 0.195 0.000 1.206 57 L HN 0.106 nan 8.230 nan 0.000 0.429 58 Q N 1.936 121.830 119.800 0.156 0.000 2.241 58 Q HA 0.306 4.645 4.340 -0.003 0.000 0.262 58 Q C -0.239 175.820 176.000 0.098 0.000 1.014 58 Q CA -0.823 55.055 55.803 0.125 0.000 0.885 58 Q CB 1.922 30.727 28.738 0.112 0.000 1.311 58 Q HN 0.334 nan 8.270 nan 0.000 0.461 59 N N 0.695 119.439 118.700 0.072 0.000 2.817 59 N HA 0.338 5.077 4.740 -0.003 0.000 0.234 59 N C -0.576 174.952 175.510 0.031 0.000 1.066 59 N CA 0.769 53.849 53.050 0.051 0.000 0.926 59 N CB 0.099 38.612 38.487 0.043 0.000 1.176 59 N HN 0.803 nan 8.380 nan 0.000 0.506 60 G N 1.257 110.074 108.800 0.029 0.000 2.710 60 G HA2 -0.183 3.776 3.960 -0.003 0.000 0.668 60 G HA3 -0.183 3.776 3.960 -0.003 0.000 0.668 60 G C -0.058 174.854 174.900 0.020 0.000 1.320 60 G CA -0.059 45.051 45.100 0.016 0.000 0.860 60 G HN 0.868 nan 8.290 nan 0.000 0.538 61 S N -1.597 114.110 115.700 0.011 0.000 2.749 61 S HA 0.604 5.073 4.470 -0.003 0.000 0.246 61 S C 0.703 175.309 174.600 0.011 0.000 1.023 61 S CA 1.010 59.220 58.200 0.017 0.000 1.012 61 S CB 0.772 63.973 63.200 0.002 0.000 0.942 61 S HN 1.906 nan 8.310 nan 0.000 0.531 62 S N 0.773 116.474 115.700 0.000 0.000 2.549 62 S HA 0.273 4.741 4.470 -0.003 0.000 0.286 62 S C 1.040 175.631 174.600 -0.015 0.000 1.314 62 S CA -0.352 57.843 58.200 -0.009 0.000 1.062 62 S CB 0.695 63.885 63.200 -0.016 0.000 0.865 62 S HN 0.293 nan 8.310 nan 0.000 0.498 63 V N 4.433 124.338 119.914 -0.016 0.000 2.949 63 V HA 0.323 4.442 4.120 -0.003 0.000 0.245 63 V C 0.760 176.831 176.094 -0.037 0.000 1.086 63 V CA 0.868 63.153 62.300 -0.026 0.000 1.097 63 V CB -0.161 31.653 31.823 -0.014 0.000 0.762 63 V HN 0.831 nan 8.190 nan 0.000 0.470 64 K N 1.838 122.220 120.400 -0.031 0.000 2.695 64 K HA 0.363 4.681 4.320 -0.003 0.000 0.255 64 K C -2.798 173.785 176.600 -0.029 0.000 1.016 64 K CA -1.200 55.067 56.287 -0.034 0.000 0.928 64 K CB 1.744 34.228 32.500 -0.027 0.000 1.235 64 K HN 0.095 nan 8.250 nan 0.000 0.467 65 P HA 0.054 nan 4.420 nan 0.000 0.269 65 P C -0.890 176.376 177.300 -0.057 0.000 1.209 65 P CA -0.403 62.668 63.100 -0.048 0.000 0.776 65 P CB 0.772 32.444 31.700 -0.046 0.000 0.876 66 R N 1.614 122.067 120.500 -0.080 0.000 2.449 66 R HA 0.341 4.680 4.340 -0.003 0.000 0.296 66 R C 0.136 176.378 176.300 -0.095 0.000 1.047 66 R CA -0.348 55.695 56.100 -0.094 0.000 1.018 66 R CB 0.079 30.296 30.300 -0.138 0.000 0.962 66 R HN 0.637 nan 8.270 nan 0.000 0.428 67 A N 4.579 127.360 122.820 -0.064 0.000 2.531 67 A HA 0.000 4.319 4.320 -0.003 0.000 0.236 67 A C -0.392 177.150 177.584 -0.069 0.000 1.062 67 A CA -0.054 51.956 52.037 -0.044 0.000 0.760 67 A CB 0.119 19.115 19.000 -0.007 0.000 0.995 67 A HN 0.810 nan 8.150 nan 0.000 0.501 68 D N 0.507 120.875 120.400 -0.052 0.000 2.423 68 D HA 0.316 4.955 4.640 -0.003 0.000 0.238 68 D C -0.309 175.984 176.300 -0.012 0.000 1.142 68 D CA 0.379 54.343 54.000 -0.060 0.000 0.884 68 D CB 0.971 41.761 40.800 -0.018 0.000 1.199 68 D HN 0.141 nan 8.370 nan 0.000 0.438 69 V N 2.334 122.237 119.914 -0.019 0.000 2.326 69 V HA 0.297 4.415 4.120 -0.003 0.000 0.281 69 V C 1.162 177.369 176.094 0.190 0.000 1.015 69 V CA -0.524 61.830 62.300 0.091 0.000 0.823 69 V CB 1.059 32.940 31.823 0.096 0.000 1.009 69 V HN 0.699 nan 8.190 nan 0.000 0.436 70 A N 4.646 127.612 122.820 0.243 0.000 1.902 70 A HA 0.020 4.338 4.320 -0.003 0.000 0.217 70 A C 0.636 178.531 177.584 0.520 0.000 1.181 70 A CA 1.633 53.887 52.037 0.362 0.000 0.623 70 A CB -0.038 19.188 19.000 0.377 0.000 0.818 70 A HN 0.675 nan 8.150 nan 0.000 0.443 71 F N -0.123 119.921 119.950 0.156 0.000 2.617 71 F HA 0.383 4.908 4.527 -0.004 0.000 0.325 71 F C -0.788 175.010 175.800 -0.004 0.000 1.179 71 F CA -1.504 56.459 58.000 -0.061 0.000 0.965 71 F CB 1.096 39.781 39.000 -0.525 0.000 1.232 71 F HN 0.269 nan 8.300 nan 0.000 0.461 72 H N 7.056 125.869 119.070 -0.428 0.000 2.581 72 H HA 0.302 4.856 4.556 -0.003 0.000 0.308 72 H C -1.756 173.124 175.328 -0.746 0.000 1.040 72 H CA -0.497 55.319 56.048 -0.386 0.000 1.231 72 H CB 0.912 30.650 29.762 -0.040 0.000 1.396 72 H HN 0.580 nan 8.280 nan 0.000 0.467 73 F N 6.195 125.447 119.950 -1.163 0.000 2.332 73 F HA 0.215 4.740 4.527 -0.003 0.000 0.368 73 F C -0.726 174.505 175.800 -0.949 0.000 1.110 73 F CA -0.810 56.556 58.000 -1.056 0.000 1.087 73 F CB 0.587 39.055 39.000 -0.887 0.000 1.235 73 F HN 0.533 nan 8.300 nan 0.000 0.470 74 N N 7.613 125.551 118.700 -1.270 0.000 2.746 74 N HA 0.441 5.180 4.740 -0.003 0.000 0.250 74 N C -3.147 171.687 175.510 -1.126 0.000 1.146 74 N CA -2.359 50.009 53.050 -1.137 0.000 0.828 74 N CB 1.290 39.144 38.487 -1.056 0.000 1.158 74 N HN 0.115 nan 8.380 nan 0.000 0.519 75 P HA 0.205 nan 4.420 nan 0.000 0.271 75 P C -0.738 175.861 177.300 -1.169 0.000 1.220 75 P CA 0.126 62.394 63.100 -1.386 0.000 0.768 75 P CB 0.637 31.193 31.700 -1.908 0.000 0.848 76 R N 2.526 122.444 120.500 -0.970 0.000 2.637 76 R HA 0.459 4.797 4.340 -0.003 0.000 0.291 76 R C -0.009 175.847 176.300 -0.740 0.000 0.963 76 R CA -0.494 55.213 56.100 -0.654 0.000 0.901 76 R CB 1.137 31.199 30.300 -0.397 0.000 1.160 76 R HN 0.425 nan 8.270 nan 0.000 0.457 77 F N 0.477 120.350 119.950 -0.128 0.000 2.717 77 F HA 0.256 4.783 4.527 -0.001 0.000 0.297 77 F C 0.649 176.427 175.800 -0.037 0.000 1.113 77 F CA -0.237 57.725 58.000 -0.063 0.000 1.319 77 F CB 0.394 39.377 39.000 -0.027 0.000 1.097 77 F HN 0.135 nan 8.300 nan 0.000 0.595 78 K N 1.536 121.995 120.400 0.099 0.000 2.414 78 K HA 0.195 4.514 4.320 -0.003 0.000 0.272 78 K C 0.509 177.127 176.600 0.030 0.000 0.993 78 K CA 0.008 56.331 56.287 0.060 0.000 0.964 78 K CB 0.596 33.114 32.500 0.030 0.000 0.925 78 K HN 0.153 nan 8.250 nan 0.000 0.487 79 R N -0.278 120.243 120.500 0.035 0.000 3.964 79 R HA -0.317 4.021 4.340 -0.003 0.000 0.391 79 R C 1.272 177.590 176.300 0.031 0.000 0.241 79 R CA 0.869 56.985 56.100 0.026 0.000 1.259 79 R CB -1.725 28.584 30.300 0.014 0.000 1.039 79 R HN 0.766 nan 8.270 nan 0.000 0.544 80 A N 1.365 124.199 122.820 0.024 0.000 2.067 80 A HA 0.292 4.611 4.320 -0.003 0.000 0.219 80 A C 1.064 178.658 177.584 0.017 0.000 1.158 80 A CA 2.015 54.069 52.037 0.028 0.000 0.661 80 A CB -0.636 18.385 19.000 0.034 0.000 0.801 80 A HN 1.651 nan 8.150 nan 0.000 0.452 81 G N -2.363 106.427 108.800 -0.015 0.000 2.705 81 G HA2 0.191 4.149 3.960 -0.003 0.000 0.686 81 G HA3 0.191 4.149 3.960 -0.003 0.000 0.686 81 G C -0.255 174.559 174.900 -0.143 0.000 1.285 81 G CA -0.393 44.648 45.100 -0.097 0.000 0.800 81 G HN 2.294 nan 8.290 nan 0.000 0.611 82 C N -0.199 118.927 119.300 -0.290 0.000 3.253 82 C HA 0.844 5.303 4.460 -0.003 0.000 0.362 82 C C -0.630 174.072 174.990 -0.480 0.000 1.487 82 C CA -1.179 57.639 59.018 -0.333 0.000 1.179 82 C CB 0.927 28.456 27.740 -0.351 0.000 1.660 82 C HN 1.360 nan 8.230 nan 0.000 0.438 83 I N 1.659 121.932 120.570 -0.496 0.000 2.468 83 I HA 0.530 4.698 4.170 -0.003 0.000 0.285 83 I C -0.700 175.075 176.117 -0.570 0.000 1.039 83 I CA -0.531 60.389 61.300 -0.633 0.000 1.074 83 I CB 1.899 39.526 38.000 -0.621 0.000 1.228 83 I HN 0.589 nan 8.210 nan 0.000 0.436 84 V N 5.230 124.782 119.914 -0.603 0.000 2.427 84 V HA 0.381 4.499 4.120 -0.003 0.000 0.286 84 V C -0.223 175.587 176.094 -0.474 0.000 1.034 84 V CA -0.368 61.659 62.300 -0.455 0.000 0.893 84 V CB 1.542 33.130 31.823 -0.391 0.000 0.982 84 V HN 0.791 nan 8.190 nan 0.000 0.452 85 C N 5.008 124.145 119.300 -0.271 0.000 2.455 85 C HA 0.782 5.241 4.460 -0.003 0.000 0.320 85 C C 0.196 175.179 174.990 -0.011 0.000 1.226 85 C CA -0.531 58.342 59.018 -0.242 0.000 1.569 85 C CB 1.218 28.892 27.740 -0.111 0.000 2.200 85 C HN 0.968 nan 8.230 nan 0.000 0.491 86 N N -0.088 118.625 118.700 0.021 0.000 3.277 86 N HA 0.570 5.309 4.740 -0.003 0.000 0.278 86 N C -1.636 174.145 175.510 0.452 0.000 1.544 86 N CA -0.199 53.021 53.050 0.284 0.000 0.869 86 N CB 2.262 40.822 38.487 0.120 0.000 1.584 86 N HN 0.614 nan 8.380 nan 0.000 0.564 87 T N 0.941 115.842 114.554 0.579 0.000 2.916 87 T HA 0.505 4.853 4.350 -0.003 0.000 0.298 87 T C -1.181 173.706 174.700 0.312 0.000 1.031 87 T CA -0.374 62.014 62.100 0.480 0.000 0.993 87 T CB 1.473 70.608 68.868 0.445 0.000 1.045 87 T HN 0.357 nan 8.240 nan 0.000 0.454 88 L N 4.667 125.871 121.223 -0.032 0.000 2.280 88 L HA 0.696 5.034 4.340 -0.003 0.000 0.287 88 L C -1.320 175.417 176.870 -0.221 0.000 1.023 88 L CA -0.339 54.214 54.840 -0.479 0.000 0.819 88 L CB 0.312 41.737 42.059 -1.056 0.000 1.212 88 L HN 0.625 nan 8.230 nan 0.000 0.420 89 I N 5.428 125.899 120.570 -0.165 0.000 2.447 89 I HA 0.361 4.530 4.170 -0.003 0.000 0.287 89 I C -0.164 175.887 176.117 -0.110 0.000 1.023 89 I CA -0.849 60.399 61.300 -0.087 0.000 1.083 89 I CB 1.479 39.470 38.000 -0.015 0.000 1.245 89 I HN 0.612 nan 8.210 nan 0.000 0.434 90 N N 5.617 124.258 118.700 -0.099 0.000 2.727 90 N HA -0.215 4.523 4.740 -0.003 0.000 0.249 90 N C -0.065 175.369 175.510 -0.127 0.000 1.048 90 N CA 1.310 54.305 53.050 -0.091 0.000 0.714 90 N CB -0.858 37.594 38.487 -0.058 0.000 0.959 90 N HN 0.830 nan 8.380 nan 0.000 0.544 91 E N -2.651 117.431 120.200 -0.196 0.000 3.070 91 E HA -0.258 4.091 4.350 -0.003 0.000 0.285 91 E C -0.645 175.786 176.600 -0.282 0.000 0.972 91 E CA 0.949 57.197 56.400 -0.253 0.000 0.915 91 E CB -0.886 28.716 29.700 -0.163 0.000 1.466 91 E HN 0.543 nan 8.360 nan 0.000 0.432 92 K N 0.172 120.402 120.400 -0.285 0.000 2.471 92 K HA 0.321 4.639 4.320 -0.003 0.000 0.252 92 K C -0.674 175.804 176.600 -0.203 0.000 0.938 92 K CA -0.583 55.585 56.287 -0.200 0.000 0.796 92 K CB 1.066 33.521 32.500 -0.074 0.000 1.161 92 K HN -0.007 nan 8.250 nan 0.000 0.425 93 W N 1.299 122.580 121.300 -0.033 0.000 2.190 93 W HA 0.204 4.862 4.660 -0.002 0.000 0.330 93 W C 1.162 177.684 176.519 0.004 0.000 1.299 93 W CA -0.132 57.194 57.345 -0.031 0.000 1.215 93 W CB 0.762 30.184 29.460 -0.063 0.000 1.147 93 W HN 0.742 nan 8.180 nan 0.000 0.563 94 G N 1.433 110.437 108.800 0.340 0.000 2.630 94 G HA2 0.291 4.249 3.960 -0.003 0.000 0.223 94 G HA3 0.291 4.249 3.960 -0.003 0.000 0.223 94 G C -0.885 174.131 174.900 0.193 0.000 1.434 94 G CA -1.043 44.188 45.100 0.218 0.000 1.057 94 G HN 0.486 nan 8.290 nan 0.000 0.570 95 R N 0.651 121.242 120.500 0.152 0.000 2.401 95 R HA 0.157 4.496 4.340 -0.003 0.000 0.299 95 R C -0.177 176.202 176.300 0.131 0.000 1.064 95 R CA 0.061 56.230 56.100 0.114 0.000 1.000 95 R CB 0.168 30.520 30.300 0.087 0.000 0.973 95 R HN 0.491 nan 8.270 nan 0.000 0.438 96 E N 3.179 123.426 120.200 0.079 0.000 2.373 96 E HA 0.003 4.351 4.350 -0.003 0.000 0.267 96 E C -0.705 175.936 176.600 0.069 0.000 1.032 96 E CA 0.268 56.698 56.400 0.050 0.000 0.889 96 E CB 1.010 30.684 29.700 -0.042 0.000 0.984 96 E HN 0.520 nan 8.360 nan 0.000 0.425 97 E N 2.803 123.064 120.200 0.101 0.000 2.141 97 E HA 0.294 4.642 4.350 -0.003 0.000 0.259 97 E C -0.674 175.916 176.600 -0.017 0.000 0.883 97 E CA -0.260 56.202 56.400 0.104 0.000 0.744 97 E CB 1.107 30.967 29.700 0.266 0.000 1.150 97 E HN 0.326 nan 8.360 nan 0.000 0.420 98 I N 2.155 122.656 120.570 -0.115 0.000 2.359 98 I HA 0.236 4.405 4.170 -0.003 0.000 0.294 98 I C 0.065 175.948 176.117 -0.390 0.000 0.987 98 I CA -0.438 60.661 61.300 -0.335 0.000 1.225 98 I CB 1.841 39.528 38.000 -0.521 0.000 1.366 98 I HN 0.284 nan 8.210 nan 0.000 0.466 99 T N 5.685 119.994 114.554 -0.408 0.000 2.772 99 T HA 0.286 4.635 4.350 -0.003 0.000 0.288 99 T C 0.362 174.839 174.700 -0.371 0.000 0.994 99 T CA -0.169 61.770 62.100 -0.269 0.000 0.951 99 T CB 0.461 69.239 68.868 -0.149 0.000 0.933 99 T HN 0.318 nan 8.240 nan 0.000 0.447 100 Y N 0.666 120.927 120.300 -0.065 0.000 2.544 100 Y HA 0.120 4.670 4.550 0.000 0.000 0.286 100 Y C 1.651 177.514 175.900 -0.063 0.000 1.141 100 Y CA -0.068 57.990 58.100 -0.069 0.000 1.299 100 Y CB 0.462 38.892 38.460 -0.049 0.000 1.030 100 Y HN 0.486 nan 8.280 nan 0.000 0.543 101 D N 0.875 121.308 120.400 0.055 0.000 2.557 101 D HA 0.026 4.664 4.640 -0.003 0.000 0.236 101 D C -0.491 175.788 176.300 -0.035 0.000 1.154 101 D CA 0.143 54.154 54.000 0.018 0.000 0.985 101 D CB 0.314 41.127 40.800 0.021 0.000 1.010 101 D HN -0.015 nan 8.370 nan 0.000 0.516 102 T N 2.292 116.817 114.554 -0.047 0.000 2.817 102 T HA 0.332 4.681 4.350 -0.003 0.000 0.293 102 T C -1.331 173.332 174.700 -0.062 0.000 0.964 102 T CA -1.384 60.677 62.100 -0.065 0.000 1.085 102 T CB 1.504 70.322 68.868 -0.083 0.000 0.921 102 T HN 0.232 nan 8.240 nan 0.000 0.502 103 P HA 0.217 nan 4.420 nan 0.000 0.261 103 P C -0.248 176.936 177.300 -0.193 0.000 1.268 103 P CA -0.197 62.785 63.100 -0.197 0.000 0.833 103 P CB 0.115 31.642 31.700 -0.288 0.000 1.231 104 F N 2.460 122.424 119.950 0.023 0.000 2.389 104 F HA 0.363 4.888 4.527 -0.003 0.000 0.337 104 F C 1.270 177.232 175.800 0.270 0.000 1.112 104 F CA 0.030 58.123 58.000 0.154 0.000 1.192 104 F CB 0.986 40.059 39.000 0.121 0.000 1.185 104 F HN -0.174 nan 8.300 nan 0.000 0.552 105 K N 1.742 122.453 120.400 0.518 0.000 2.542 105 K HA 0.538 4.857 4.320 -0.003 0.000 0.259 105 K C -1.256 175.419 176.600 0.125 0.000 0.932 105 K CA -1.200 55.284 56.287 0.328 0.000 0.820 105 K CB 1.848 34.452 32.500 0.173 0.000 1.345 105 K HN 0.457 nan 8.250 nan 0.000 0.432 106 R N 1.575 122.064 120.500 -0.017 0.000 2.640 106 R HA -0.027 4.311 4.340 -0.003 0.000 0.270 106 R C -0.340 175.916 176.300 -0.073 0.000 1.024 106 R CA 0.580 56.581 56.100 -0.166 0.000 1.085 106 R CB -0.017 30.196 30.300 -0.144 0.000 0.963 106 R HN 0.863 nan 8.270 nan 0.000 0.426 107 E N -0.209 119.939 120.200 -0.087 0.000 2.868 107 E HA -0.214 4.134 4.350 -0.003 0.000 0.278 107 E C -0.772 175.769 176.600 -0.099 0.000 1.009 107 E CA 0.875 57.295 56.400 0.033 0.000 0.856 107 E CB -0.628 29.122 29.700 0.083 0.000 1.428 107 E HN 0.405 nan 8.360 nan 0.000 0.423 108 K N 0.535 120.690 120.400 -0.409 0.000 2.371 108 K HA 0.416 4.734 4.320 -0.003 0.000 0.251 108 K C 0.167 176.444 176.600 -0.539 0.000 0.934 108 K CA -0.533 55.566 56.287 -0.314 0.000 0.798 108 K CB 1.853 34.332 32.500 -0.034 0.000 1.204 108 K HN 0.120 nan 8.250 nan 0.000 0.427 109 S N 1.084 116.649 115.700 -0.225 0.000 2.614 109 S HA 0.733 5.201 4.470 -0.003 0.000 0.265 109 S C -0.012 174.598 174.600 0.016 0.000 1.303 109 S CA -0.442 57.694 58.200 -0.106 0.000 1.000 109 S CB 0.033 63.299 63.200 0.110 0.000 0.935 109 S HN 0.475 nan 8.310 nan 0.000 0.551 110 F N -2.130 117.827 119.950 0.011 0.000 2.686 110 F HA 0.761 5.288 4.527 -0.001 0.000 0.311 110 F C -1.012 174.807 175.800 0.030 0.000 1.128 110 F CA -1.117 56.910 58.000 0.045 0.000 0.946 110 F CB 1.476 40.596 39.000 0.201 0.000 1.336 110 F HN 0.754 nan 8.300 nan 0.000 0.457 111 E N 2.508 122.914 120.200 0.343 0.000 2.265 111 E HA 0.537 4.885 4.350 -0.003 0.000 0.262 111 E C -1.883 174.857 176.600 0.234 0.000 0.889 111 E CA -0.556 55.977 56.400 0.221 0.000 0.789 111 E CB 1.663 31.415 29.700 0.087 0.000 1.221 111 E HN 0.772 nan 8.360 nan 0.000 0.414 112 I N 4.173 124.899 120.570 0.259 0.000 2.336 112 I HA 0.316 4.484 4.170 -0.003 0.000 0.292 112 I C -0.624 175.505 176.117 0.019 0.000 0.991 112 I CA -1.027 60.348 61.300 0.124 0.000 1.227 112 I CB 1.796 39.873 38.000 0.129 0.000 1.366 112 I HN 0.296 nan 8.210 nan 0.000 0.466 113 V N 7.551 127.455 119.914 -0.017 0.000 2.376 113 V HA 0.456 4.575 4.120 -0.003 0.000 0.287 113 V C 0.164 176.242 176.094 -0.027 0.000 1.015 113 V CA -0.336 61.953 62.300 -0.019 0.000 0.834 113 V CB 1.409 33.236 31.823 0.006 0.000 1.001 113 V HN 0.532 nan 8.190 nan 0.000 0.428 117 L N 2.548 123.762 121.223 -0.015 0.000 2.416 117 L HA 0.562 4.901 4.340 -0.003 0.000 0.263 117 L C 1.643 178.530 176.870 0.029 0.000 1.065 117 L CA -0.683 54.149 54.840 -0.013 0.000 0.798 117 L CB 0.983 43.012 42.059 -0.050 0.000 1.267 117 L HN 0.618 nan 8.230 nan 0.000 0.467 118 K N 0.943 121.348 120.400 0.008 0.000 2.026 118 K HA -0.177 4.141 4.320 -0.003 0.000 0.208 118 K C 1.259 177.907 176.600 0.080 0.000 1.048 118 K CA 2.095 58.395 56.287 0.021 0.000 0.929 118 K CB -0.103 32.395 32.500 -0.003 0.000 0.713 118 K HN 0.749 nan 8.250 nan 0.000 0.439 119 D N -0.794 119.608 120.400 0.003 0.000 2.379 119 D HA 0.022 4.661 4.640 -0.003 0.000 0.208 119 D C 0.044 176.145 176.300 -0.332 0.000 1.065 119 D CA 0.053 54.032 54.000 -0.035 0.000 0.848 119 D CB 0.223 40.986 40.800 -0.061 0.000 0.949 119 D HN 0.418 nan 8.370 nan 0.000 0.509 120 K N -1.503 118.520 120.400 -0.628 0.000 2.680 120 K HA 0.432 4.751 4.320 -0.003 0.000 0.295 120 K C -1.670 174.423 176.600 -0.846 0.000 1.052 120 K CA -0.913 54.784 56.287 -0.984 0.000 0.863 120 K CB 0.404 32.667 32.500 -0.396 0.000 1.549 120 K HN -0.193 nan 8.250 nan 0.000 0.391 121 F N 1.011 120.699 119.950 -0.437 0.000 2.450 121 F HA 0.399 4.923 4.527 -0.004 0.000 0.332 121 F C 0.111 175.823 175.800 -0.148 0.000 1.093 121 F CA -0.392 57.437 58.000 -0.285 0.000 1.003 121 F CB 2.038 40.665 39.000 -0.621 0.000 1.151 121 F HN 0.345 nan 8.300 nan 0.000 0.474 122 Q N 2.939 122.821 119.800 0.137 0.000 2.330 122 Q HA 0.594 4.932 4.340 -0.003 0.000 0.269 122 Q C -1.901 174.181 176.000 0.136 0.000 1.022 122 Q CA -0.576 55.316 55.803 0.149 0.000 0.796 122 Q CB 2.245 31.054 28.738 0.117 0.000 1.271 122 Q HN 0.564 nan 8.270 nan 0.000 0.450 123 V N 2.052 122.045 119.914 0.131 0.000 2.540 123 V HA 0.847 4.965 4.120 -0.003 0.000 0.302 123 V C -0.578 175.528 176.094 0.020 0.000 1.035 123 V CA -0.739 61.582 62.300 0.036 0.000 0.873 123 V CB 1.546 33.351 31.823 -0.030 0.000 0.992 123 V HN 0.843 nan 8.190 nan 0.000 0.428 124 A N 4.154 126.979 122.820 0.008 0.000 2.365 124 A HA 0.924 5.242 4.320 -0.003 0.000 0.318 124 A C -1.085 176.482 177.584 -0.028 0.000 1.091 124 A CA -0.601 51.439 52.037 0.005 0.000 0.763 124 A CB 1.909 20.940 19.000 0.052 0.000 1.248 124 A HN 0.688 nan 8.150 nan 0.000 0.442 125 V N 2.908 122.781 119.914 -0.068 0.000 2.487 125 V HA 0.365 4.483 4.120 -0.003 0.000 0.298 125 V C -0.178 175.866 176.094 -0.083 0.000 1.028 125 V CA -0.771 61.460 62.300 -0.115 0.000 0.860 125 V CB 1.320 32.933 31.823 -0.350 0.000 0.991 125 V HN 0.986 nan 8.190 nan 0.000 0.427 126 N N 3.702 122.389 118.700 -0.022 0.000 2.735 126 N HA -0.210 4.528 4.740 -0.003 0.000 0.248 126 N C 1.135 176.645 175.510 0.001 0.000 1.083 126 N CA 1.502 54.552 53.050 -0.001 0.000 0.703 126 N CB -1.131 37.345 38.487 -0.018 0.000 1.005 126 N HN 1.616 nan 8.380 nan 0.000 0.550 127 G N -0.852 107.953 108.800 0.008 0.000 2.179 127 G HA2 -0.363 3.596 3.960 -0.003 0.000 0.260 127 G HA3 -0.363 3.596 3.960 -0.003 0.000 0.260 127 G C -0.057 174.856 174.900 0.022 0.000 0.977 127 G CA 0.915 46.025 45.100 0.017 0.000 0.641 127 G HN 0.706 nan 8.290 nan 0.000 0.533 128 K N 0.206 120.613 120.400 0.011 0.000 2.345 128 K HA 0.503 4.822 4.320 -0.003 0.000 0.255 128 K C 0.222 176.845 176.600 0.039 0.000 0.934 128 K CA -0.973 55.330 56.287 0.026 0.000 0.801 128 K CB 0.833 33.333 32.500 0.001 0.000 1.137 128 K HN 0.277 nan 8.250 nan 0.000 0.424 129 H N 2.153 121.225 119.070 0.003 0.000 3.064 129 H HA -0.016 4.537 4.556 -0.005 0.000 0.329 129 H C -0.201 175.138 175.328 0.018 0.000 1.020 129 H CA 1.381 57.437 56.048 0.014 0.000 1.402 129 H CB 0.921 30.694 29.762 0.017 0.000 1.379 129 H HN 0.703 nan 8.280 nan 0.000 0.594 130 T N 4.616 118.797 114.554 -0.622 0.000 3.125 130 T HA 0.216 4.564 4.350 -0.003 0.000 0.252 130 T C -0.624 173.797 174.700 -0.465 0.000 0.981 130 T CA 0.651 62.504 62.100 -0.411 0.000 1.069 130 T CB 0.289 69.078 68.868 -0.131 0.000 1.091 130 T HN 0.544 nan 8.240 nan 0.000 0.460 131 L N -1.093 119.878 121.223 -0.419 0.000 2.838 131 L HA 0.720 5.059 4.340 -0.003 0.000 0.266 131 L C -2.075 174.893 176.870 0.165 0.000 1.040 131 L CA -1.198 53.600 54.840 -0.070 0.000 0.906 131 L CB 1.248 43.366 42.059 0.099 0.000 1.501 131 L HN -0.091 nan 8.230 nan 0.000 0.407 132 L N 0.894 122.255 121.223 0.229 0.000 2.341 132 L HA 0.661 5.000 4.340 -0.003 0.000 0.267 132 L C -1.651 175.368 176.870 0.249 0.000 1.009 132 L CA -0.748 54.221 54.840 0.216 0.000 0.819 132 L CB 2.292 44.445 42.059 0.157 0.000 1.323 132 L HN 0.789 nan 8.230 nan 0.000 0.425 133 Y N 0.708 121.022 120.300 0.025 0.000 2.287 133 Y HA 0.505 5.053 4.550 -0.003 0.000 0.325 133 Y C 0.253 176.103 175.900 -0.084 0.000 1.139 133 Y CA -0.735 57.387 58.100 0.038 0.000 1.167 133 Y CB 1.610 40.131 38.460 0.102 0.000 1.158 133 Y HN 0.594 nan 8.280 nan 0.000 0.434 134 G N 4.438 112.990 108.800 -0.414 0.000 2.432 134 G HA2 0.100 4.059 3.960 -0.003 0.000 0.239 134 G HA3 0.100 4.059 3.960 -0.003 0.000 0.239 134 G C -0.513 174.176 174.900 -0.352 0.000 1.291 134 G CA -0.317 44.549 45.100 -0.390 0.000 0.863 134 G HN 0.709 nan 8.290 nan 0.000 0.560 135 H N 1.324 120.314 119.070 -0.134 0.000 2.848 135 H HA 0.123 4.679 4.556 -0.001 0.000 0.341 135 H C 1.075 176.405 175.328 0.004 0.000 1.060 135 H CA 0.382 56.411 56.048 -0.033 0.000 1.444 135 H CB 1.351 31.042 29.762 -0.119 0.000 1.446 135 H HN 0.610 nan 8.280 nan 0.000 0.583 136 R N 2.033 122.678 120.500 0.242 0.000 2.287 136 R HA 0.327 4.666 4.340 -0.003 0.000 0.197 136 R C 0.195 176.588 176.300 0.155 0.000 0.900 136 R CA 0.273 56.470 56.100 0.162 0.000 1.052 136 R CB 1.049 31.464 30.300 0.192 0.000 1.117 136 R HN 0.393 nan 8.270 nan 0.000 0.568 137 I N 0.638 121.328 120.570 0.199 0.000 2.509 137 I HA 0.280 4.448 4.170 -0.003 0.000 0.293 137 I C 0.255 176.415 176.117 0.071 0.000 1.020 137 I CA -1.002 60.379 61.300 0.134 0.000 1.088 137 I CB 2.115 40.213 38.000 0.164 0.000 1.267 137 I HN 0.029 nan 8.210 nan 0.000 0.430 138 G N 6.575 115.379 108.800 0.006 0.000 2.254 138 G HA2 0.093 4.051 3.960 -0.003 0.000 0.253 138 G HA3 0.093 4.051 3.960 -0.003 0.000 0.253 138 G C -1.324 173.512 174.900 -0.107 0.000 1.246 138 G CA -0.674 44.376 45.100 -0.083 0.000 0.946 138 G HN 0.487 nan 8.290 nan 0.000 0.474 139 P HA -0.155 nan 4.420 nan 0.000 0.221 139 P C 1.424 178.698 177.300 -0.043 0.000 1.145 139 P CA 1.065 64.065 63.100 -0.167 0.000 0.795 139 P CB 0.325 31.764 31.700 -0.435 0.000 0.775 140 E N 1.414 121.575 120.200 -0.064 0.000 2.409 140 E HA -0.155 4.193 4.350 -0.003 0.000 0.198 140 E C 1.256 177.856 176.600 0.001 0.000 1.024 140 E CA 0.928 57.313 56.400 -0.025 0.000 0.861 140 E CB -0.569 29.111 29.700 -0.033 0.000 0.788 140 E HN 0.281 nan 8.360 nan 0.000 0.521 141 K N 0.480 120.888 120.400 0.013 0.000 2.426 141 K HA 0.235 4.553 4.320 -0.003 0.000 0.193 141 K C 0.513 177.144 176.600 0.052 0.000 1.028 141 K CA 0.014 56.319 56.287 0.029 0.000 1.047 141 K CB 0.262 32.782 32.500 0.034 0.000 0.821 141 K HN 0.163 nan 8.250 nan 0.000 0.513 142 I N 2.322 122.937 120.570 0.074 0.000 2.371 142 I HA -0.000 4.168 4.170 -0.003 0.000 0.290 142 I C 0.187 176.345 176.117 0.069 0.000 1.028 142 I CA -0.078 61.283 61.300 0.102 0.000 1.345 142 I CB 0.958 39.061 38.000 0.171 0.000 1.407 142 I HN 0.125 nan 8.210 nan 0.000 0.501 143 D N 1.819 122.252 120.400 0.055 0.000 2.538 143 D HA 0.088 4.727 4.640 -0.003 0.000 0.241 143 D C -0.093 176.220 176.300 0.021 0.000 1.297 143 D CA -0.038 53.975 54.000 0.022 0.000 0.804 143 D CB 0.591 41.395 40.800 0.006 0.000 1.122 143 D HN 0.304 nan 8.370 nan 0.000 0.519 144 T N 0.775 115.362 114.554 0.055 0.000 2.916 144 T HA 0.520 4.868 4.350 -0.003 0.000 0.298 144 T C -1.456 173.305 174.700 0.103 0.000 1.031 144 T CA -0.667 61.466 62.100 0.054 0.000 0.993 144 T CB 2.213 71.102 68.868 0.035 0.000 1.045 144 T HN 0.108 nan 8.240 nan 0.000 0.454 145 L N 2.594 123.887 121.223 0.116 0.000 2.322 145 L HA 0.873 5.211 4.340 -0.003 0.000 0.281 145 L C -0.019 176.902 176.870 0.085 0.000 1.014 145 L CA 0.071 55.017 54.840 0.177 0.000 0.815 145 L CB 1.091 43.350 42.059 0.335 0.000 1.247 145 L HN 0.794 nan 8.230 nan 0.000 0.421 146 G N 5.850 114.694 108.800 0.072 0.000 2.566 146 G HA2 0.689 4.647 3.960 -0.003 0.000 0.311 146 G HA3 0.689 4.647 3.960 -0.003 0.000 0.311 146 G C -1.345 173.403 174.900 -0.253 0.000 1.322 146 G CA -0.469 44.541 45.100 -0.150 0.000 0.969 146 G HN 0.593 nan 8.290 nan 0.000 0.490 147 I N 1.606 121.858 120.570 -0.531 0.000 2.478 147 I HA 0.413 4.581 4.170 -0.003 0.000 0.287 147 I C -1.205 174.635 176.117 -0.461 0.000 1.042 147 I CA -0.702 60.439 61.300 -0.265 0.000 1.067 147 I CB 1.891 39.890 38.000 -0.002 0.000 1.233 147 I HN 0.450 nan 8.210 nan 0.000 0.431 148 Y N 3.346 123.753 120.300 0.177 0.000 2.609 148 Y HA 0.863 5.412 4.550 -0.003 0.000 0.342 148 Y C 0.672 176.674 175.900 0.170 0.000 1.058 148 Y CA -0.755 57.434 58.100 0.149 0.000 1.055 148 Y CB 2.029 40.564 38.460 0.126 0.000 1.292 148 Y HN 0.772 nan 8.280 nan 0.000 0.476 149 G N 0.885 109.868 108.800 0.306 0.000 2.549 149 G HA2 -0.116 3.843 3.960 -0.003 0.000 0.404 149 G HA3 -0.116 3.843 3.960 -0.003 0.000 0.404 149 G C -1.561 173.449 174.900 0.183 0.000 1.292 149 G CA -1.283 43.961 45.100 0.239 0.000 0.935 149 G HN 0.551 nan 8.290 nan 0.000 0.512 150 K N -0.006 120.499 120.400 0.175 0.000 2.183 150 K HA 0.553 4.871 4.320 -0.003 0.000 0.272 150 K C -0.391 176.243 176.600 0.056 0.000 1.113 150 K CA -0.212 56.134 56.287 0.098 0.000 0.949 150 K CB 1.373 33.916 32.500 0.072 0.000 1.365 150 K HN 0.879 nan 8.250 nan 0.000 0.420 151 V N 2.454 122.347 119.914 -0.033 0.000 3.098 151 V HA 0.243 4.361 4.120 -0.003 0.000 0.294 151 V C -1.881 174.133 176.094 -0.132 0.000 1.351 151 V CA -0.991 61.186 62.300 -0.205 0.000 0.999 151 V CB 2.422 33.859 31.823 -0.645 0.000 1.104 151 V HN 0.668 nan 8.190 nan 0.000 0.438 152 N N 5.658 124.282 118.700 -0.128 0.000 2.417 152 N HA 0.535 5.273 4.740 -0.003 0.000 0.274 152 N C -1.040 174.361 175.510 -0.183 0.000 0.987 152 N CA -0.397 52.606 53.050 -0.078 0.000 0.912 152 N CB 1.875 40.369 38.487 0.012 0.000 1.177 152 N HN 0.491 nan 8.380 nan 0.000 0.490 153 I N 2.635 123.130 120.570 -0.125 0.000 2.321 153 I HA 0.172 4.340 4.170 -0.003 0.000 0.291 153 I C 1.407 177.506 176.117 -0.029 0.000 0.998 153 I CA -0.337 60.858 61.300 -0.176 0.000 1.227 153 I CB 0.676 38.580 38.000 -0.160 0.000 1.368 153 I HN 0.541 nan 8.210 nan 0.000 0.466 154 H N 3.344 122.326 119.070 -0.146 0.000 2.384 154 H HA 0.086 4.640 4.556 -0.002 0.000 0.300 154 H C 0.486 175.792 175.328 -0.036 0.000 1.057 154 H CA 0.337 56.338 56.048 -0.079 0.000 1.370 154 H CB 0.657 30.367 29.762 -0.086 0.000 1.417 154 H HN 0.670 nan 8.280 nan 0.000 0.527 155 S N 0.135 115.836 115.700 0.002 0.000 2.547 155 S HA 0.486 4.955 4.470 -0.003 0.000 0.270 155 S C -1.331 173.139 174.600 -0.216 0.000 1.150 155 S CA -1.017 57.102 58.200 -0.136 0.000 0.850 155 S CB 1.875 65.014 63.200 -0.102 0.000 1.118 155 S HN 0.141 nan 8.310 nan 0.000 0.461 156 I N 1.291 121.679 120.570 -0.304 0.000 2.466 156 I HA 0.729 4.898 4.170 -0.003 0.000 0.289 156 I C 0.311 176.226 176.117 -0.337 0.000 1.026 156 I CA -0.548 60.562 61.300 -0.318 0.000 1.078 156 I CB 2.163 39.979 38.000 -0.306 0.000 1.249 156 I HN 0.998 nan 8.210 nan 0.000 0.429 157 G N 4.905 113.449 108.800 -0.426 0.000 2.619 157 G HA2 0.800 4.758 3.960 -0.003 0.000 0.296 157 G HA3 0.800 4.758 3.960 -0.003 0.000 0.296 157 G C -1.664 172.908 174.900 -0.548 0.000 1.334 157 G CA -0.402 44.504 45.100 -0.323 0.000 0.934 157 G HN 0.304 nan 8.290 nan 0.000 0.476 158 F N 0.026 119.969 119.950 -0.012 0.000 2.551 158 F HA 0.719 5.245 4.527 -0.003 0.000 0.316 158 F C 0.381 176.190 175.800 0.015 0.000 1.089 158 F CA -0.868 57.139 58.000 0.012 0.000 0.915 158 F CB 2.997 42.010 39.000 0.020 0.000 1.186 158 F HN 0.430 nan 8.300 nan 0.000 0.456 159 S N 1.375 117.191 115.700 0.192 0.000 2.733 159 S HA 0.673 5.142 4.470 -0.003 0.000 0.294 159 S C -0.197 174.473 174.600 0.117 0.000 1.149 159 S CA -0.549 57.723 58.200 0.120 0.000 1.034 159 S CB 0.699 63.941 63.200 0.071 0.000 1.015 159 S HN 0.966 nan 8.310 nan 0.000 0.486 160 G N 4.589 113.446 108.800 0.095 0.000 2.634 160 G HA2 0.402 4.360 3.960 -0.003 0.000 0.255 160 G HA3 0.402 4.360 3.960 -0.003 0.000 0.255 160 G C -1.809 173.125 174.900 0.058 0.000 1.205 160 G CA -1.356 43.789 45.100 0.074 0.000 0.884 160 G HN 0.551 nan 8.290 nan 0.000 0.549 161 P HA -0.040 nan 4.420 nan 0.000 0.218 161 P C 1.516 178.834 177.300 0.030 0.000 1.148 161 P CA 1.152 64.274 63.100 0.037 0.000 0.822 161 P CB 0.317 32.035 31.700 0.030 0.000 0.784 162 S N -1.344 114.372 115.700 0.028 0.000 2.614 162 S HA 0.149 4.617 4.470 -0.003 0.000 0.230 162 S C 0.564 175.179 174.600 0.025 0.000 0.952 162 S CA -0.114 58.100 58.200 0.023 0.000 0.949 162 S CB -0.560 62.651 63.200 0.019 0.000 0.786 162 S HN 0.060 nan 8.310 nan 0.000 0.478 163 S N 1.956 117.675 115.700 0.031 0.000 2.560 163 S HA 0.573 5.041 4.470 -0.003 0.000 0.284 163 S C 0.765 175.380 174.600 0.026 0.000 1.327 163 S CA 0.104 58.323 58.200 0.032 0.000 1.055 163 S CB 0.914 64.137 63.200 0.039 0.000 0.868 163 S HN 0.711 nan 8.310 nan 0.000 0.506 164 G N 0.000 108.814 108.800 0.024 0.000 5.446 164 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 164 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 164 G CA 0.000 45.112 45.100 0.021 0.000 0.502 164 G HN 0.000 nan 8.290 nan 0.000 0.925