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 2qoz_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 Q N 2.661 122.467 119.800 0.010 0.000 2.525 2 Q HA 0.469 4.809 4.340 -0.000 0.000 0.203 2 Q C 0.315 176.309 176.000 -0.011 0.000 0.947 2 Q CA 1.340 57.146 55.803 0.004 0.000 0.881 2 Q CB -0.033 28.710 28.738 0.008 0.000 1.049 2 Q HN 1.496 nan 8.270 nan 0.000 0.600 3 V N -0.356 119.551 119.914 -0.011 0.000 3.765 3 V HA -0.256 3.864 4.120 -0.000 0.000 0.536 3 V C -0.595 175.477 176.094 -0.036 0.000 0.682 3 V CA -0.147 62.138 62.300 -0.025 0.000 2.098 3 V CB -0.755 31.044 31.823 -0.041 0.000 2.497 3 V HN 0.195 nan 8.190 nan 0.000 0.519 4 I N 4.567 125.110 120.570 -0.045 0.000 2.304 4 I HA 0.566 4.736 4.170 -0.000 0.000 0.291 4 I C 0.646 176.715 176.117 -0.079 0.000 1.018 4 I CA -0.247 61.019 61.300 -0.057 0.000 1.260 4 I CB 0.960 38.920 38.000 -0.066 0.000 1.390 4 I HN 0.721 nan 8.210 nan 0.000 0.475 5 L N 6.416 127.592 121.223 -0.077 0.000 2.529 5 L HA -0.046 4.294 4.340 -0.000 0.000 0.287 5 L C 0.710 177.526 176.870 -0.090 0.000 1.241 5 L CA 0.237 55.024 54.840 -0.089 0.000 0.857 5 L CB 0.090 42.105 42.059 -0.074 0.000 1.113 5 L HN 0.499 nan 8.230 nan 0.000 0.504 6 L N 1.308 122.472 121.223 -0.097 0.000 3.229 6 L HA 0.369 4.709 4.340 -0.000 0.000 0.286 6 L C -0.332 176.492 176.870 -0.078 0.000 1.239 6 L CA 0.687 55.471 54.840 -0.092 0.000 1.035 6 L CB -0.059 41.939 42.059 -0.102 0.000 1.408 6 L HN 0.795 nan 8.230 nan 0.000 0.593 7 D N -2.754 117.604 120.400 -0.069 0.000 4.216 7 D HA 0.031 4.671 4.640 -0.000 0.000 0.363 7 D C 0.791 177.069 176.300 -0.037 0.000 1.625 7 D CA -0.359 53.610 54.000 -0.052 0.000 0.968 7 D CB 0.477 41.244 40.800 -0.056 0.000 1.502 7 D HN -0.213 nan 8.370 nan 0.000 0.617 8 K N -0.001 120.385 120.400 -0.023 0.000 1.978 8 K HA -0.005 4.315 4.320 -0.000 0.000 0.214 8 K C 0.289 176.890 176.600 0.002 0.000 1.049 8 K CA 1.989 58.273 56.287 -0.005 0.000 0.939 8 K CB -0.332 32.173 32.500 0.009 0.000 0.721 8 K HN 0.323 nan 8.250 nan 0.000 0.441 9 V N 0.192 120.111 119.914 0.007 0.000 5.479 9 V HA -0.343 3.777 4.120 -0.000 0.000 0.289 9 V C 0.764 176.895 176.094 0.061 0.000 0.595 9 V CA 0.612 62.925 62.300 0.022 0.000 0.649 9 V CB -3.297 28.498 31.823 -0.047 0.000 0.390 9 V HN 0.659 nan 8.190 nan 0.000 0.974 10 A N 0.599 123.464 122.820 0.075 0.000 5.446 10 A HA -0.354 3.966 4.320 -0.000 0.000 0.400 10 A C 0.885 178.506 177.584 0.062 0.000 1.618 10 A CA 2.203 54.285 52.037 0.075 0.000 0.995 10 A CB -1.148 17.915 19.000 0.104 0.000 1.496 10 A HN 1.366 nan 8.150 nan 0.000 0.479 11 N N 1.050 119.793 118.700 0.072 0.000 3.085 11 N HA 0.344 5.084 4.740 -0.000 0.000 0.313 11 N C 0.536 176.083 175.510 0.061 0.000 1.277 11 N CA 1.229 54.314 53.050 0.059 0.000 1.150 11 N CB -0.491 38.030 38.487 0.058 0.000 1.437 11 N HN 1.018 nan 8.380 nan 0.000 0.558 12 L N -6.186 115.064 121.223 0.045 0.000 1.573 12 L HA 0.256 4.596 4.340 -0.000 0.000 0.168 12 L C 0.766 177.639 176.870 0.006 0.000 1.289 12 L CA -0.318 54.541 54.840 0.030 0.000 1.288 12 L CB -0.572 41.513 42.059 0.044 0.000 2.596 12 L HN 0.000 nan 8.230 nan 0.000 0.490 13 G N 0.630 109.429 108.800 -0.001 0.000 2.414 13 G HA2 0.415 4.375 3.960 -0.000 0.000 0.236 13 G HA3 0.415 4.375 3.960 -0.000 0.000 0.236 13 G C 0.363 175.255 174.900 -0.014 0.000 1.293 13 G CA 0.708 45.795 45.100 -0.021 0.000 0.869 13 G HN 0.353 nan 8.290 nan 0.000 0.556 14 S N 1.308 116.994 115.700 -0.023 0.000 2.874 14 S HA 0.205 4.675 4.470 -0.000 0.000 0.257 14 S C -0.197 174.387 174.600 -0.027 0.000 0.975 14 S CA -0.393 57.795 58.200 -0.019 0.000 1.326 14 S CB 0.103 63.295 63.200 -0.014 0.000 1.215 14 S HN 0.951 nan 8.310 nan 0.000 0.679 15 L N 1.670 122.870 121.223 -0.038 0.000 1.299 15 L HA -0.161 4.179 4.340 -0.000 0.000 0.392 15 L C 0.926 177.766 176.870 -0.050 0.000 1.003 15 L CA 1.747 56.559 54.840 -0.047 0.000 1.227 15 L CB -1.322 40.713 42.059 -0.039 0.000 0.619 15 L HN 0.779 nan 8.230 nan 0.000 0.333 16 G N 2.942 111.702 108.800 -0.068 0.000 2.200 16 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.268 16 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.268 16 G C 0.201 175.070 174.900 -0.052 0.000 0.986 16 G CA 1.277 46.333 45.100 -0.074 0.000 0.677 16 G HN 1.250 nan 8.290 nan 0.000 0.532 17 D N -0.418 119.956 120.400 -0.043 0.000 2.185 17 D HA 0.524 5.164 4.640 -0.000 0.000 0.247 17 D C 0.039 176.321 176.300 -0.031 0.000 1.027 17 D CA -0.565 53.418 54.000 -0.029 0.000 0.861 17 D CB 0.838 41.625 40.800 -0.021 0.000 1.202 17 D HN 0.169 nan 8.370 nan 0.000 0.453 18 Q N 3.067 122.856 119.800 -0.018 0.000 2.312 18 Q HA 0.603 4.943 4.340 -0.000 0.000 0.263 18 Q C -1.402 174.593 176.000 -0.008 0.000 0.995 18 Q CA -0.788 55.006 55.803 -0.016 0.000 0.853 18 Q CB 1.602 30.337 28.738 -0.005 0.000 1.300 18 Q HN 0.437 nan 8.270 nan 0.000 0.448 19 V N 0.458 120.366 119.914 -0.011 0.000 3.216 19 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 19 V C -0.328 175.768 176.094 0.003 0.000 1.286 19 V CA -1.345 60.955 62.300 -0.001 0.000 1.048 19 V CB 1.612 33.435 31.823 0.001 0.000 1.081 19 V HN 0.824 nan 8.190 nan 0.000 0.442 20 N N -0.054 118.655 118.700 0.014 0.000 2.340 20 N HA 0.600 5.340 4.740 -0.000 0.000 0.236 20 N C -0.428 175.104 175.510 0.036 0.000 1.296 20 N CA 0.732 53.796 53.050 0.023 0.000 0.896 20 N CB 1.496 39.999 38.487 0.027 0.000 1.127 20 N HN 1.030 nan 8.380 nan 0.000 0.442 21 V N 0.167 120.112 119.914 0.051 0.000 3.256 21 V HA 0.316 4.436 4.120 -0.000 0.000 0.292 21 V C -1.592 174.563 176.094 0.102 0.000 1.736 21 V CA -0.844 61.513 62.300 0.094 0.000 1.009 21 V CB 1.436 33.301 31.823 0.070 0.000 1.130 21 V HN 0.696 nan 8.190 nan 0.000 0.484 22 K N 0.912 121.407 120.400 0.158 0.000 2.164 22 K HA 0.740 5.060 4.320 -0.000 0.000 0.258 22 K C 0.700 177.379 176.600 0.131 0.000 0.951 22 K CA 0.044 56.405 56.287 0.122 0.000 0.844 22 K CB 1.825 34.387 32.500 0.104 0.000 1.099 22 K HN 0.830 nan 8.250 nan 0.000 0.435 23 A N 2.288 125.159 122.820 0.085 0.000 2.076 23 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 23 A C 1.914 179.555 177.584 0.096 0.000 1.160 23 A CA 2.047 54.130 52.037 0.076 0.000 0.653 23 A CB -0.842 18.188 19.000 0.050 0.000 0.801 23 A HN 0.948 nan 8.150 nan 0.000 0.455 24 G N -2.193 106.665 108.800 0.096 0.000 2.421 24 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 24 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 24 G C 1.490 176.487 174.900 0.163 0.000 1.143 24 G CA 1.044 46.197 45.100 0.088 0.000 0.784 24 G HN 0.470 nan 8.290 nan 0.000 0.541 25 Y N 1.642 121.973 120.300 0.052 0.000 2.220 25 Y HA 0.414 4.964 4.550 -0.000 0.000 0.291 25 Y C 2.046 178.023 175.900 0.129 0.000 1.129 25 Y CA -0.223 57.933 58.100 0.094 0.000 1.161 25 Y CB -0.628 37.881 38.460 0.082 0.000 0.997 25 Y HN 0.250 nan 8.280 nan 0.000 0.522 26 A N -0.186 122.775 122.820 0.235 0.000 2.249 26 A HA 0.417 4.737 4.320 -0.000 0.000 0.281 26 A C 0.615 178.264 177.584 0.109 0.000 1.127 26 A CA -0.342 51.759 52.037 0.108 0.000 0.833 26 A CB 0.209 19.237 19.000 0.048 0.000 1.140 26 A HN 0.305 nan 8.150 nan 0.000 0.502 27 R N -0.178 120.359 120.500 0.062 0.000 3.460 27 R HA -0.202 4.138 4.340 -0.000 0.000 0.254 27 R C 0.030 176.379 176.300 0.081 0.000 1.028 27 R CA 1.473 57.606 56.100 0.055 0.000 0.688 27 R CB -2.112 28.213 30.300 0.043 0.000 1.062 27 R HN 0.921 nan 8.270 nan 0.000 0.463 28 N N -3.587 115.186 118.700 0.123 0.000 1.874 28 N HA -0.002 4.738 4.740 -0.000 0.000 0.244 28 N C 0.031 175.714 175.510 0.289 0.000 1.422 28 N CA 0.475 53.622 53.050 0.161 0.000 0.727 28 N CB 0.419 38.994 38.487 0.146 0.000 1.128 28 N HN 0.121 nan 8.380 nan 0.000 0.566 29 F N 0.188 120.189 119.950 0.085 0.000 1.747 29 F HA 0.309 4.836 4.527 -0.000 0.000 0.242 29 F C 0.613 176.439 175.800 0.043 0.000 1.246 29 F CA -0.103 57.956 58.000 0.100 0.000 1.300 29 F CB -0.355 38.767 39.000 0.204 0.000 1.969 29 F HN -0.223 nan 8.300 nan 0.000 0.181 30 L N 0.681 121.944 121.223 0.067 0.000 2.137 30 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 30 L C 1.511 178.259 176.870 -0.203 0.000 1.085 30 L CA 1.809 56.519 54.840 -0.217 0.000 0.760 30 L CB -0.648 41.237 42.059 -0.291 0.000 0.893 30 L HN 0.222 nan 8.230 nan 0.000 0.434 31 V N -1.605 118.241 119.914 -0.113 0.000 3.608 31 V HA 0.090 4.210 4.120 -0.000 0.000 0.203 31 V C -1.748 174.285 176.094 -0.101 0.000 1.154 31 V CA -0.277 61.964 62.300 -0.098 0.000 1.386 31 V CB -1.268 30.526 31.823 -0.048 0.000 1.486 31 V HN 0.056 nan 8.190 nan 0.000 0.491 32 P HA -0.083 nan 4.420 nan 0.000 0.170 32 P C -0.054 177.196 177.300 -0.082 0.000 0.837 32 P CA 1.517 64.592 63.100 -0.042 0.000 1.279 32 P CB -0.163 31.538 31.700 0.002 0.000 1.424 33 Q N 1.292 121.025 119.800 -0.111 0.000 7.557 33 Q HA 0.107 4.447 4.340 -0.000 0.000 0.353 33 Q C 0.278 176.194 176.000 -0.140 0.000 0.935 33 Q CA 0.666 56.382 55.803 -0.144 0.000 0.561 33 Q CB -0.534 28.040 28.738 -0.273 0.000 0.368 33 Q HN 0.386 nan 8.270 nan 0.000 0.859 34 G N 0.986 109.689 108.800 -0.161 0.000 2.720 34 G HA2 0.049 4.008 3.960 -0.000 0.000 0.207 34 G HA3 0.049 4.008 3.960 -0.000 0.000 0.207 34 G C -0.388 174.417 174.900 -0.158 0.000 1.068 34 G CA 0.092 45.112 45.100 -0.133 0.000 1.077 34 G HN -0.020 nan 8.290 nan 0.000 0.597 35 K N -1.123 119.170 120.400 -0.177 0.000 2.603 35 K HA 0.637 4.957 4.320 -0.000 0.000 0.202 35 K C 0.477 176.981 176.600 -0.160 0.000 1.279 35 K CA 0.740 56.918 56.287 -0.181 0.000 1.056 35 K CB 1.327 33.676 32.500 -0.253 0.000 1.062 35 K HN 1.595 nan 8.250 nan 0.000 0.606 36 A N -0.148 122.589 122.820 -0.138 0.000 2.457 36 A HA 0.712 5.032 4.320 -0.000 0.000 0.305 36 A C -1.714 175.817 177.584 -0.089 0.000 1.110 36 A CA -0.312 51.656 52.037 -0.116 0.000 0.616 36 A CB 1.422 20.345 19.000 -0.128 0.000 1.371 36 A HN 0.012 nan 8.150 nan 0.000 0.525 37 V N 0.120 119.992 119.914 -0.070 0.000 2.915 37 V HA 0.539 4.659 4.120 -0.000 0.000 0.273 37 V C -3.041 173.038 176.094 -0.026 0.000 1.538 37 V CA -1.179 61.093 62.300 -0.047 0.000 0.946 37 V CB 2.167 33.959 31.823 -0.052 0.000 1.183 37 V HN 0.795 nan 8.190 nan 0.000 0.446 38 P HA 0.107 nan 4.420 nan 0.000 0.268 38 P C -0.391 176.917 177.300 0.014 0.000 1.189 38 P CA 0.704 63.804 63.100 0.001 0.000 0.771 38 P CB 0.492 32.194 31.700 0.003 0.000 0.822 39 A N 1.510 124.341 122.820 0.018 0.000 3.293 39 A HA 0.245 4.565 4.320 -0.000 0.000 0.282 39 A C 0.641 178.245 177.584 0.034 0.000 1.394 39 A CA -0.091 51.965 52.037 0.032 0.000 1.118 39 A CB -1.027 17.989 19.000 0.026 0.000 1.133 39 A HN 0.487 nan 8.150 nan 0.000 0.627 40 T N -1.572 113.001 114.554 0.032 0.000 4.313 40 T HA 0.356 4.706 4.350 -0.000 0.000 0.272 40 T C 0.805 175.518 174.700 0.022 0.000 1.298 40 T CA -0.265 61.846 62.100 0.018 0.000 1.124 40 T CB -0.438 68.431 68.868 0.002 0.000 1.352 40 T HN 0.479 nan 8.240 nan 0.000 1.013 41 K N 1.499 121.922 120.400 0.038 0.000 10.881 41 K HA -0.381 3.939 4.320 -0.000 0.000 0.508 41 K C 1.577 178.224 176.600 0.077 0.000 0.426 41 K CA 2.802 59.119 56.287 0.049 0.000 1.827 41 K CB -1.432 31.084 32.500 0.027 0.000 0.800 41 K HN 0.613 nan 8.250 nan 0.000 1.232 42 K N 0.506 120.918 120.400 0.021 0.000 2.127 42 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 42 K C 1.460 178.144 176.600 0.141 0.000 1.050 42 K CA 1.846 58.118 56.287 -0.026 0.000 0.929 42 K CB -0.469 31.863 32.500 -0.281 0.000 0.715 42 K HN 0.308 nan 8.250 nan 0.000 0.457 43 N N 0.539 119.375 118.700 0.227 0.000 2.513 43 N HA -0.123 4.617 4.740 -0.000 0.000 0.187 43 N C 1.452 177.274 175.510 0.520 0.000 1.056 43 N CA 1.317 54.616 53.050 0.416 0.000 0.907 43 N CB -0.045 38.549 38.487 0.178 0.000 0.954 43 N HN 0.383 nan 8.380 nan 0.000 0.445 44 I N -1.250 119.541 120.570 0.367 0.000 3.746 44 I HA 0.080 4.250 4.170 -0.000 0.000 0.262 44 I C 1.947 178.205 176.117 0.235 0.000 1.153 44 I CA -0.011 61.464 61.300 0.292 0.000 1.395 44 I CB -0.292 37.798 38.000 0.149 0.000 1.589 44 I HN -0.282 nan 8.210 nan 0.000 0.441 45 E N 1.506 121.798 120.200 0.154 0.000 2.085 45 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 45 E C 1.688 178.317 176.600 0.049 0.000 0.994 45 E CA 1.727 58.187 56.400 0.099 0.000 0.801 45 E CB -0.268 29.496 29.700 0.106 0.000 0.743 45 E HN 0.419 nan 8.360 nan 0.000 0.453 46 F N -1.134 118.669 119.950 -0.245 0.000 2.754 46 F HA 0.060 4.587 4.527 -0.000 0.000 0.303 46 F C 0.126 175.403 175.800 -0.873 0.000 1.196 46 F CA 0.140 57.816 58.000 -0.540 0.000 1.416 46 F CB 0.250 38.834 39.000 -0.693 0.000 1.092 46 F HN 0.017 nan 8.300 nan 0.000 0.541 47 F N -1.501 118.501 119.950 0.086 0.000 2.993 47 F HA 0.057 4.584 4.527 -0.000 0.000 0.338 47 F C 1.784 177.590 175.800 0.010 0.000 1.199 47 F CA -0.645 57.378 58.000 0.038 0.000 1.069 47 F CB -0.610 38.423 39.000 0.055 0.000 1.294 47 F HN -0.066 nan 8.300 nan 0.000 0.513 48 E N 1.158 121.421 120.200 0.105 0.000 2.085 48 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 48 E C 1.809 178.437 176.600 0.046 0.000 0.994 48 E CA 1.826 58.265 56.400 0.064 0.000 0.801 48 E CB -0.279 29.432 29.700 0.019 0.000 0.743 48 E HN 0.313 nan 8.360 nan 0.000 0.453 49 A N 0.573 123.406 122.820 0.022 0.000 2.251 49 A HA 0.141 4.461 4.320 -0.000 0.000 0.209 49 A C 1.984 179.591 177.584 0.038 0.000 1.187 49 A CA 0.206 52.251 52.037 0.012 0.000 0.823 49 A CB -0.183 18.804 19.000 -0.021 0.000 0.846 49 A HN -0.001 nan 8.150 nan 0.000 0.486 50 R N 0.459 121.012 120.500 0.089 0.000 2.117 50 R HA -0.103 4.237 4.340 -0.000 0.000 0.243 50 R C 1.839 178.172 176.300 0.056 0.000 1.143 50 R CA 1.673 57.839 56.100 0.109 0.000 0.968 50 R CB -0.402 30.021 30.300 0.205 0.000 0.863 50 R HN 0.518 nan 8.270 nan 0.000 0.444 51 R N -1.027 119.500 120.500 0.045 0.000 2.161 51 R HA 0.218 4.558 4.340 -0.000 0.000 0.213 51 R C 1.820 178.129 176.300 0.015 0.000 1.055 51 R CA 1.059 57.173 56.100 0.023 0.000 0.996 51 R CB -0.292 30.020 30.300 0.020 0.000 0.901 51 R HN 0.161 nan 8.270 nan 0.000 0.456 52 A N 0.624 123.454 122.820 0.016 0.000 2.167 52 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 52 A C 1.635 179.222 177.584 0.004 0.000 1.151 52 A CA 0.728 52.769 52.037 0.007 0.000 0.735 52 A CB -0.165 18.837 19.000 0.004 0.000 0.802 52 A HN 0.160 nan 8.150 nan 0.000 0.467 53 E N -0.318 119.887 120.200 0.009 0.000 2.331 53 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 53 E C 1.641 178.242 176.600 0.002 0.000 1.008 53 E CA 1.461 57.865 56.400 0.007 0.000 0.843 53 E CB -0.157 29.552 29.700 0.015 0.000 0.761 53 E HN 0.822 nan 8.360 nan 0.000 0.507 54 L N -3.621 117.603 121.223 0.001 0.000 2.663 54 L HA 0.366 4.706 4.340 -0.000 0.000 0.218 54 L C 1.570 178.437 176.870 -0.004 0.000 1.043 54 L CA -0.237 54.601 54.840 -0.003 0.000 0.876 54 L CB -0.249 41.808 42.059 -0.003 0.000 1.263 54 L HN -0.240 nan 8.230 nan 0.000 0.486 55 E N 1.432 121.631 120.200 -0.001 0.000 2.516 55 E HA 0.089 4.439 4.350 -0.000 0.000 0.199 55 E C 1.094 177.692 176.600 -0.003 0.000 1.069 55 E CA 0.998 57.397 56.400 -0.002 0.000 0.876 55 E CB 0.698 30.399 29.700 0.001 0.000 0.843 55 E HN 0.671 nan 8.360 nan 0.000 0.530 56 A N 0.257 123.075 122.820 -0.004 0.000 1.687 56 A HA 0.018 4.338 4.320 -0.000 0.000 0.158 56 A C 1.751 179.330 177.584 -0.008 0.000 1.516 56 A CA 0.457 52.490 52.037 -0.006 0.000 1.427 56 A CB -0.191 18.806 19.000 -0.005 0.000 1.263 56 A HN 0.053 nan 8.150 nan 0.000 0.837 57 K N 0.596 120.991 120.400 -0.007 0.000 2.113 57 K HA 0.020 4.340 4.320 -0.000 0.000 0.208 57 K C 0.344 176.938 176.600 -0.009 0.000 1.047 57 K CA 1.969 58.250 56.287 -0.009 0.000 0.928 57 K CB -0.449 32.047 32.500 -0.007 0.000 0.716 57 K HN 0.396 nan 8.250 nan 0.000 0.446 58 L N -0.409 120.809 121.223 -0.009 0.000 2.999 58 L HA 0.442 4.782 4.340 -0.000 0.000 0.263 58 L C 0.210 177.073 176.870 -0.013 0.000 1.320 58 L CA 0.008 54.842 54.840 -0.011 0.000 0.913 58 L CB 1.110 43.163 42.059 -0.009 0.000 1.296 58 L HN 0.304 nan 8.230 nan 0.000 0.546 59 A N -0.207 122.604 122.820 -0.014 0.000 1.704 59 A HA 0.062 4.382 4.320 -0.000 0.000 0.205 59 A C 1.666 179.238 177.584 -0.019 0.000 1.837 59 A CA 0.229 52.257 52.037 -0.015 0.000 1.364 59 A CB 0.246 19.240 19.000 -0.010 0.000 1.377 59 A HN 0.448 nan 8.150 nan 0.000 0.390 60 E N 0.111 120.301 120.200 -0.017 0.000 2.250 60 E HA 0.052 4.402 4.350 -0.000 0.000 0.192 60 E C 1.451 178.037 176.600 -0.023 0.000 0.986 60 E CA 1.117 57.507 56.400 -0.018 0.000 0.849 60 E CB -0.100 29.592 29.700 -0.013 0.000 0.797 60 E HN 0.283 nan 8.360 nan 0.000 0.482 61 V N 2.019 121.920 119.914 -0.022 0.000 2.759 61 V HA -0.029 4.091 4.120 -0.000 0.000 0.256 61 V C 0.916 176.991 176.094 -0.032 0.000 1.080 61 V CA 0.705 62.991 62.300 -0.023 0.000 1.101 61 V CB -0.512 31.300 31.823 -0.019 0.000 0.698 61 V HN 0.300 nan 8.190 nan 0.000 0.477 62 L N 0.548 121.747 121.223 -0.040 0.000 2.334 62 L HA 0.719 5.059 4.340 -0.000 0.000 0.286 62 L C 0.300 177.116 176.870 -0.090 0.000 1.108 62 L CA 0.530 55.335 54.840 -0.059 0.000 0.875 62 L CB 0.381 42.405 42.059 -0.058 0.000 1.246 62 L HN 0.022 nan 8.230 nan 0.000 0.439 63 A N 2.038 124.802 122.820 -0.092 0.000 2.538 63 A HA 0.660 4.980 4.320 -0.000 0.000 0.276 63 A C 1.515 179.035 177.584 -0.108 0.000 0.908 63 A CA 0.421 52.386 52.037 -0.119 0.000 1.042 63 A CB 0.273 19.232 19.000 -0.068 0.000 1.218 63 A HN 0.736 nan 8.150 nan 0.000 0.517 64 A N 0.389 123.154 122.820 -0.092 0.000 1.855 64 A HA 0.250 4.570 4.320 -0.000 0.000 0.215 64 A C 2.328 179.887 177.584 -0.041 0.000 1.191 64 A CA 1.970 53.978 52.037 -0.048 0.000 0.613 64 A CB -0.785 18.198 19.000 -0.028 0.000 0.829 64 A HN 1.330 nan 8.150 nan 0.000 0.442 65 A N 0.085 122.845 122.820 -0.100 0.000 2.015 65 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 65 A C 1.908 179.453 177.584 -0.064 0.000 1.163 65 A CA 2.023 54.029 52.037 -0.052 0.000 0.646 65 A CB -0.721 18.219 19.000 -0.101 0.000 0.806 65 A HN 0.671 nan 8.150 nan 0.000 0.448 66 N N 0.556 119.074 118.700 -0.303 0.000 2.109 66 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 66 N C 1.673 177.225 175.510 0.069 0.000 1.034 66 N CA 1.858 54.870 53.050 -0.065 0.000 0.846 66 N CB -0.465 37.912 38.487 -0.183 0.000 1.010 66 N HN 0.270 nan 8.380 nan 0.000 0.425 67 A N 0.612 123.434 122.820 0.004 0.000 2.194 67 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 67 A C 2.041 179.633 177.584 0.014 0.000 1.162 67 A CA 0.956 52.999 52.037 0.010 0.000 0.674 67 A CB -0.524 18.472 19.000 -0.007 0.000 0.789 67 A HN 0.284 nan 8.150 nan 0.000 0.470 68 R N -0.547 119.979 120.500 0.044 0.000 2.075 68 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 68 R C 2.424 178.713 176.300 -0.018 0.000 1.126 68 R CA 1.272 57.370 56.100 -0.004 0.000 0.963 68 R CB -1.152 29.229 30.300 0.134 0.000 0.858 68 R HN 0.517 nan 8.270 nan 0.000 0.435 69 A N 1.982 124.847 122.820 0.075 0.000 2.042 69 A HA -0.208 4.112 4.320 -0.000 0.000 0.222 69 A C 1.787 179.383 177.584 0.019 0.000 1.167 69 A CA 1.849 53.929 52.037 0.071 0.000 0.649 69 A CB -0.131 18.932 19.000 0.106 0.000 0.809 69 A HN 0.376 nan 8.150 nan 0.000 0.457 70 E N -0.523 119.678 120.200 0.003 0.000 2.228 70 E HA 0.042 4.392 4.350 -0.000 0.000 0.197 70 E C 1.711 178.288 176.600 -0.038 0.000 0.909 70 E CA 0.743 57.136 56.400 -0.012 0.000 0.911 70 E CB -0.457 29.243 29.700 -0.001 0.000 0.887 70 E HN 0.591 nan 8.360 nan 0.000 0.481 71 K N 0.853 121.223 120.400 -0.050 0.000 1.991 71 K HA 0.027 4.347 4.320 -0.000 0.000 0.207 71 K C 1.944 178.469 176.600 -0.126 0.000 1.045 71 K CA 0.874 57.119 56.287 -0.071 0.000 0.937 71 K CB -0.126 32.339 32.500 -0.058 0.000 0.720 71 K HN -0.061 nan 8.250 nan 0.000 0.438 72 I N 1.840 122.281 120.570 -0.215 0.000 3.456 72 I HA -0.123 4.047 4.170 -0.000 0.000 0.291 72 I C 1.144 177.098 176.117 -0.272 0.000 1.307 72 I CA 0.710 61.781 61.300 -0.382 0.000 1.333 72 I CB -0.411 37.037 38.000 -0.920 0.000 1.032 72 I HN 0.180 nan 8.210 nan 0.000 0.506 73 N N 0.244 118.854 118.700 -0.149 0.000 2.397 73 N HA 0.137 4.877 4.740 -0.000 0.000 0.190 73 N C 1.444 176.918 175.510 -0.060 0.000 1.099 73 N CA 0.761 53.760 53.050 -0.087 0.000 0.876 73 N CB 0.101 38.560 38.487 -0.047 0.000 1.143 73 N HN 0.104 nan 8.380 nan 0.000 0.468 74 A N 0.645 123.430 122.820 -0.059 0.000 2.346 74 A HA 0.309 4.629 4.320 -0.000 0.000 0.242 74 A C -0.427 177.133 177.584 -0.040 0.000 1.323 74 A CA -0.292 51.721 52.037 -0.040 0.000 0.940 74 A CB -1.175 17.804 19.000 -0.034 0.000 0.943 74 A HN 0.296 nan 8.150 nan 0.000 0.501 75 L N 0.382 121.577 121.223 -0.048 0.000 2.371 75 L HA 0.384 4.724 4.340 -0.000 0.000 0.272 75 L C 0.506 177.363 176.870 -0.022 0.000 1.124 75 L CA -0.631 54.185 54.840 -0.039 0.000 0.816 75 L CB 0.195 42.225 42.059 -0.048 0.000 1.129 75 L HN 0.343 nan 8.230 nan 0.000 0.448 76 E N 1.075 121.266 120.200 -0.015 0.000 2.130 76 E HA 0.225 4.575 4.350 -0.000 0.000 0.284 76 E C -0.632 175.966 176.600 -0.003 0.000 1.018 76 E CA -0.636 55.759 56.400 -0.008 0.000 0.817 76 E CB 0.381 30.077 29.700 -0.006 0.000 1.078 76 E HN 0.649 nan 8.360 nan 0.000 0.396 77 T N 1.209 115.763 114.554 -0.000 0.000 1.586 77 T HA -0.109 4.241 4.350 -0.000 0.000 0.639 77 T C -0.031 174.675 174.700 0.010 0.000 0.947 77 T CA 0.472 62.575 62.100 0.005 0.000 3.397 77 T CB -1.289 67.582 68.868 0.005 0.000 1.950 77 T HN 0.451 nan 8.240 nan 0.000 0.385 78 V N 4.403 124.326 119.914 0.015 0.000 2.370 78 V HA 0.801 4.920 4.120 -0.000 0.000 0.279 78 V C 0.665 176.782 176.094 0.038 0.000 1.029 78 V CA -0.222 62.093 62.300 0.025 0.000 0.870 78 V CB 1.653 33.492 31.823 0.026 0.000 0.984 78 V HN 1.119 nan 8.190 nan 0.000 0.451 79 T N 2.623 117.201 114.554 0.040 0.000 3.041 79 T HA 0.722 5.072 4.350 -0.000 0.000 0.321 79 T C -1.014 173.712 174.700 0.045 0.000 1.184 79 T CA -0.481 61.645 62.100 0.043 0.000 1.050 79 T CB 1.574 70.458 68.868 0.025 0.000 1.159 79 T HN 0.339 nan 8.240 nan 0.000 0.469 80 I N 2.109 122.709 120.570 0.050 0.000 2.436 80 I HA 0.584 4.754 4.170 -0.000 0.000 0.289 80 I C 0.644 176.770 176.117 0.015 0.000 1.010 80 I CA -1.282 60.045 61.300 0.045 0.000 1.098 80 I CB 1.794 39.841 38.000 0.078 0.000 1.266 80 I HN 1.038 nan 8.210 nan 0.000 0.434 81 A N 4.053 126.881 122.820 0.014 0.000 2.522 81 A HA 0.144 4.464 4.320 -0.000 0.000 0.256 81 A C 0.754 178.339 177.584 0.001 0.000 1.086 81 A CA 0.375 52.415 52.037 0.005 0.000 0.763 81 A CB 0.309 19.315 19.000 0.011 0.000 1.024 81 A HN 0.718 nan 8.150 nan 0.000 0.502 82 S N 1.591 117.283 115.700 -0.014 0.000 2.650 82 S HA 0.194 4.664 4.470 -0.000 0.000 0.240 82 S C -0.017 174.594 174.600 0.017 0.000 1.007 82 S CA -0.295 57.897 58.200 -0.014 0.000 0.984 82 S CB -0.458 62.703 63.200 -0.065 0.000 0.910 82 S HN 0.745 nan 8.310 nan 0.000 0.509 83 K N 2.013 122.425 120.400 0.020 0.000 6.088 83 K HA -0.153 4.167 4.320 -0.000 0.000 0.624 83 K C 0.130 176.734 176.600 0.007 0.000 1.685 83 K CA 0.753 57.060 56.287 0.033 0.000 1.516 83 K CB -1.554 31.021 32.500 0.126 0.000 1.815 83 K HN 0.547 nan 8.250 nan 0.000 0.319 84 A N 2.568 125.350 122.820 -0.063 0.000 2.504 84 A HA 0.428 4.748 4.320 -0.000 0.000 0.242 84 A C 1.038 178.526 177.584 -0.160 0.000 1.100 84 A CA 0.738 52.720 52.037 -0.091 0.000 0.786 84 A CB 0.351 19.287 19.000 -0.107 0.000 1.050 84 A HN 1.044 nan 8.150 nan 0.000 0.512 85 G N 0.231 108.961 108.800 -0.117 0.000 4.184 85 G HA2 0.490 4.450 3.960 -0.000 0.000 0.282 85 G HA3 0.490 4.450 3.960 -0.000 0.000 0.282 85 G C -0.863 173.993 174.900 -0.073 0.000 1.223 85 G CA 0.107 45.142 45.100 -0.110 0.000 0.773 85 G HN 0.833 nan 8.290 nan 0.000 0.519 86 D N 1.825 122.148 120.400 -0.129 0.000 3.357 86 D HA -0.155 4.485 4.640 -0.000 0.000 0.238 86 D C 0.629 176.904 176.300 -0.041 0.000 1.126 86 D CA 1.617 55.573 54.000 -0.074 0.000 0.984 86 D CB -0.884 39.894 40.800 -0.038 0.000 0.925 86 D HN 1.153 nan 8.370 nan 0.000 0.414 87 E N -1.125 119.048 120.200 -0.046 0.000 2.272 87 E HA -0.106 4.244 4.350 -0.000 0.000 0.160 87 E C 0.891 177.480 176.600 -0.019 0.000 1.627 87 E CA 1.310 57.692 56.400 -0.030 0.000 0.641 87 E CB -1.205 28.481 29.700 -0.024 0.000 1.060 87 E HN 0.997 nan 8.360 nan 0.000 0.324 88 G N 1.664 110.453 108.800 -0.018 0.000 1.732 88 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.054 88 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.054 88 G C -0.393 174.507 174.900 -0.000 0.000 0.951 88 G CA -0.385 44.711 45.100 -0.007 0.000 1.146 88 G HN 0.370 nan 8.290 nan 0.000 0.353 89 K N 0.198 120.608 120.400 0.015 0.000 2.218 89 K HA 0.422 4.742 4.320 -0.000 0.000 0.250 89 K C -0.303 176.326 176.600 0.048 0.000 1.024 89 K CA 0.184 56.492 56.287 0.036 0.000 0.842 89 K CB 0.247 32.782 32.500 0.058 0.000 1.041 89 K HN 0.197 nan 8.250 nan 0.000 0.522 90 L N -0.787 120.486 121.223 0.084 0.000 2.216 90 L HA 0.313 4.653 4.340 -0.000 0.000 0.260 90 L C 0.512 177.566 176.870 0.307 0.000 1.036 90 L CA -0.119 54.793 54.840 0.120 0.000 0.914 90 L CB 0.468 42.565 42.059 0.063 0.000 1.501 90 L HN 0.549 nan 8.230 nan 0.000 0.485 91 F N -1.042 118.898 119.950 -0.017 0.000 2.667 91 F HA 0.464 4.991 4.527 -0.000 0.000 0.288 91 F C 1.038 176.831 175.800 -0.012 0.000 1.086 91 F CA -0.018 57.975 58.000 -0.012 0.000 1.297 91 F CB 0.219 39.213 39.000 -0.011 0.000 1.059 91 F HN 0.409 nan 8.300 nan 0.000 0.624 92 G N -0.764 108.127 108.800 0.152 0.000 2.642 92 G HA2 0.438 4.398 3.960 -0.000 0.000 0.291 92 G HA3 0.438 4.398 3.960 -0.000 0.000 0.291 92 G C -0.915 174.005 174.900 0.033 0.000 1.345 92 G CA -0.414 44.725 45.100 0.064 0.000 1.043 92 G HN -0.014 nan 8.290 nan 0.000 0.528 93 S N 0.519 116.231 115.700 0.020 0.000 2.542 93 S HA 0.348 4.818 4.470 -0.000 0.000 0.245 93 S C -0.627 173.986 174.600 0.022 0.000 1.325 93 S CA -0.360 57.849 58.200 0.015 0.000 1.176 93 S CB 0.502 63.708 63.200 0.010 0.000 1.045 93 S HN 0.324 nan 8.310 nan 0.000 0.481 94 I N 3.238 123.815 120.570 0.013 0.000 2.312 94 I HA 0.493 4.663 4.170 -0.000 0.000 0.290 94 I C 0.972 177.146 176.117 0.094 0.000 1.008 94 I CA 0.188 61.507 61.300 0.030 0.000 1.226 94 I CB 0.603 38.584 38.000 -0.031 0.000 1.371 94 I HN 0.708 nan 8.210 nan 0.000 0.468 95 G N 4.371 113.259 108.800 0.145 0.000 3.009 95 G HA2 0.159 4.119 3.960 -0.000 0.000 0.193 95 G HA3 0.159 4.119 3.960 -0.000 0.000 0.193 95 G C 0.873 175.853 174.900 0.133 0.000 1.636 95 G CA 0.755 45.962 45.100 0.178 0.000 0.832 95 G HN 0.423 nan 8.290 nan 0.000 0.795 96 T N -0.457 114.127 114.554 0.049 0.000 2.988 96 T HA 0.011 4.361 4.350 -0.000 0.000 0.240 96 T C 2.302 177.006 174.700 0.006 0.000 1.014 96 T CA 1.250 63.350 62.100 0.001 0.000 1.155 96 T CB -0.360 68.495 68.868 -0.023 0.000 0.872 96 T HN 0.452 nan 8.240 nan 0.000 0.440 97 R N 2.506 123.012 120.500 0.010 0.000 2.154 97 R HA -0.184 4.156 4.340 -0.000 0.000 0.248 97 R C 1.686 178.001 176.300 0.025 0.000 1.155 97 R CA 2.283 58.388 56.100 0.008 0.000 0.979 97 R CB -1.170 29.136 30.300 0.011 0.000 0.869 97 R HN 0.661 nan 8.270 nan 0.000 0.452 98 D N 1.820 122.249 120.400 0.048 0.000 2.106 98 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 98 D C 1.343 177.692 176.300 0.080 0.000 0.977 98 D CA 0.577 54.616 54.000 0.066 0.000 0.844 98 D CB -0.143 40.708 40.800 0.084 0.000 1.002 98 D HN 0.177 nan 8.370 nan 0.000 0.461 99 I N 0.505 121.129 120.570 0.089 0.000 3.535 99 I HA 0.231 4.401 4.170 -0.000 0.000 0.307 99 I C 0.781 176.964 176.117 0.110 0.000 1.200 99 I CA 0.258 61.617 61.300 0.098 0.000 1.193 99 I CB -1.556 36.471 38.000 0.044 0.000 1.003 99 I HN 0.151 nan 8.210 nan 0.000 0.505 100 A N 0.637 123.502 122.820 0.075 0.000 2.592 100 A HA 0.391 4.711 4.320 -0.000 0.000 0.290 100 A C 0.482 178.099 177.584 0.055 0.000 0.998 100 A CA -0.071 51.974 52.037 0.013 0.000 0.983 100 A CB 0.180 19.108 19.000 -0.120 0.000 1.240 100 A HN 0.270 nan 8.150 nan 0.000 0.535 101 D N -2.458 118.010 120.400 0.114 0.000 3.809 101 D HA 0.024 4.664 4.640 -0.000 0.000 0.318 101 D C 0.911 177.263 176.300 0.086 0.000 0.800 101 D CA 0.753 54.813 54.000 0.099 0.000 0.820 101 D CB -0.784 40.048 40.800 0.053 0.000 1.740 101 D HN 0.221 nan 8.370 nan 0.000 0.225 102 A N 0.391 123.267 122.820 0.094 0.000 2.276 102 A HA 0.277 4.597 4.320 -0.000 0.000 0.205 102 A C 0.775 178.395 177.584 0.061 0.000 1.234 102 A CA 0.999 53.079 52.037 0.072 0.000 0.797 102 A CB -0.615 18.430 19.000 0.076 0.000 0.769 102 A HN 0.601 nan 8.150 nan 0.000 0.491 103 V N -3.192 116.763 119.914 0.067 0.000 2.260 103 V HA 0.382 4.502 4.120 -0.000 0.000 0.263 103 V C 0.658 176.779 176.094 0.045 0.000 1.036 103 V CA 0.289 62.619 62.300 0.051 0.000 0.874 103 V CB -0.353 31.500 31.823 0.050 0.000 1.116 103 V HN 0.281 nan 8.190 nan 0.000 0.454 104 T N 2.051 116.627 114.554 0.037 0.000 3.039 104 T HA 0.171 4.521 4.350 -0.000 0.000 0.250 104 T C 1.908 176.622 174.700 0.024 0.000 1.052 104 T CA 1.661 63.780 62.100 0.031 0.000 1.125 104 T CB 0.328 69.212 68.868 0.028 0.000 0.908 104 T HN 0.805 nan 8.240 nan 0.000 0.473 105 A N 1.038 123.871 122.820 0.021 0.000 1.930 105 A HA 0.409 4.729 4.320 -0.000 0.000 0.217 105 A C 2.492 180.085 177.584 0.015 0.000 1.175 105 A CA 1.599 53.646 52.037 0.016 0.000 0.627 105 A CB -1.008 18.001 19.000 0.015 0.000 0.815 105 A HN 0.631 nan 8.150 nan 0.000 0.443 106 A N -1.708 121.122 122.820 0.016 0.000 2.235 106 A HA 0.378 4.698 4.320 -0.000 0.000 0.208 106 A C 1.971 179.564 177.584 0.015 0.000 1.172 106 A CA 1.280 53.324 52.037 0.012 0.000 0.786 106 A CB -1.054 17.952 19.000 0.010 0.000 0.804 106 A HN 1.825 nan 8.150 nan 0.000 0.479 107 G N -1.527 107.284 108.800 0.019 0.000 2.189 107 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 107 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 107 G C 0.507 175.423 174.900 0.027 0.000 0.975 107 G CA 0.455 45.567 45.100 0.020 0.000 0.644 107 G HN 0.918 nan 8.290 nan 0.000 0.537 108 V N 2.396 122.327 119.914 0.029 0.000 2.159 108 V HA 0.209 4.329 4.120 -0.000 0.000 0.296 108 V C 0.817 176.951 176.094 0.066 0.000 1.762 108 V CA -0.165 62.158 62.300 0.039 0.000 1.708 108 V CB -0.327 31.511 31.823 0.024 0.000 1.484 108 V HN 0.377 nan 8.190 nan 0.000 0.512 109 E N 1.649 121.885 120.200 0.060 0.000 2.425 109 E HA 0.450 4.800 4.350 -0.000 0.000 0.258 109 E C 0.241 176.898 176.600 0.095 0.000 1.151 109 E CA 0.113 56.553 56.400 0.068 0.000 0.958 109 E CB 1.510 31.237 29.700 0.045 0.000 0.968 109 E HN 0.387 nan 8.360 nan 0.000 0.451 110 V N -3.529 116.438 119.914 0.090 0.000 3.130 110 V HA 0.843 4.963 4.120 -0.000 0.000 0.308 110 V C -0.731 175.369 176.094 0.010 0.000 1.572 110 V CA -0.805 61.544 62.300 0.081 0.000 1.012 110 V CB 1.094 33.027 31.823 0.182 0.000 1.052 110 V HN 0.777 nan 8.190 nan 0.000 0.478 111 A N -0.149 122.636 122.820 -0.059 0.000 2.313 111 A HA 0.857 5.177 4.320 -0.000 0.000 0.323 111 A C 0.307 177.816 177.584 -0.125 0.000 1.133 111 A CA -0.122 51.870 52.037 -0.075 0.000 0.847 111 A CB 1.505 20.462 19.000 -0.072 0.000 1.308 111 A HN 1.219 nan 8.150 nan 0.000 0.475 112 K N -0.096 120.253 120.400 -0.085 0.000 2.505 112 K HA 0.123 4.443 4.320 -0.000 0.000 0.192 112 K C 1.191 177.727 176.600 -0.106 0.000 1.025 112 K CA 1.366 57.602 56.287 -0.085 0.000 1.086 112 K CB -0.022 32.454 32.500 -0.041 0.000 0.840 112 K HN 0.333 nan 8.250 nan 0.000 0.514 113 S N 1.842 117.465 115.700 -0.127 0.000 2.362 113 S HA -0.096 4.374 4.470 -0.000 0.000 0.221 113 S C 0.463 174.973 174.600 -0.151 0.000 1.032 113 S CA 0.189 58.325 58.200 -0.107 0.000 0.973 113 S CB -0.304 62.847 63.200 -0.080 0.000 0.849 113 S HN 0.567 nan 8.310 nan 0.000 0.465 114 E N 3.063 123.076 120.200 -0.310 0.000 1.833 114 E HA 0.159 4.509 4.350 -0.000 0.000 0.258 114 E C -0.273 176.132 176.600 -0.325 0.000 1.257 114 E CA -0.182 55.950 56.400 -0.446 0.000 1.003 114 E CB -0.502 28.428 29.700 -1.283 0.000 1.068 114 E HN 0.333 nan 8.360 nan 0.000 0.422 115 V N 0.081 119.919 119.914 -0.127 0.000 3.087 115 V HA 0.600 4.720 4.120 -0.000 0.000 0.306 115 V C -0.566 175.465 176.094 -0.105 0.000 1.187 115 V CA -1.482 60.763 62.300 -0.092 0.000 0.999 115 V CB 2.131 33.899 31.823 -0.091 0.000 1.049 115 V HN 0.418 nan 8.190 nan 0.000 0.431 116 R N 2.487 122.907 120.500 -0.134 0.000 2.860 116 R HA 0.750 5.090 4.340 -0.000 0.000 0.282 116 R C -1.388 174.811 176.300 -0.169 0.000 1.408 116 R CA -0.222 55.764 56.100 -0.190 0.000 1.636 116 R CB -0.011 30.166 30.300 -0.205 0.000 1.187 116 R HN 0.875 nan 8.270 nan 0.000 0.611 117 L N 3.982 125.125 121.223 -0.132 0.000 2.534 117 L HA 0.360 4.700 4.340 -0.000 0.000 0.259 117 L C -1.744 175.090 176.870 -0.060 0.000 1.108 117 L CA -1.526 53.257 54.840 -0.096 0.000 0.905 117 L CB 2.037 44.042 42.059 -0.090 0.000 1.138 117 L HN 0.327 nan 8.230 nan 0.000 0.475 118 P HA -0.118 nan 4.420 nan 0.000 0.216 118 P C -0.201 177.088 177.300 -0.020 0.000 1.157 118 P CA 1.461 64.538 63.100 -0.038 0.000 0.880 118 P CB 0.247 31.925 31.700 -0.037 0.000 0.791 119 N N -2.307 116.386 118.700 -0.012 0.000 2.381 119 N HA 0.487 5.227 4.740 -0.000 0.000 0.294 119 N C -0.268 175.251 175.510 0.015 0.000 1.216 119 N CA -0.626 52.424 53.050 0.001 0.000 0.803 119 N CB 0.743 39.231 38.487 0.003 0.000 1.372 119 N HN -0.119 nan 8.380 nan 0.000 0.500 120 G N -0.311 108.501 108.800 0.020 0.000 2.305 120 G HA2 0.161 4.121 3.960 -0.000 0.000 0.243 120 G HA3 0.161 4.121 3.960 -0.000 0.000 0.243 120 G C -0.189 174.741 174.900 0.050 0.000 1.288 120 G CA -0.253 44.869 45.100 0.036 0.000 0.901 120 G HN 0.368 nan 8.290 nan 0.000 0.516 121 V N 5.030 124.999 119.914 0.091 0.000 2.397 121 V HA 0.010 4.130 4.120 -0.000 0.000 0.262 121 V C 1.022 177.139 176.094 0.040 0.000 1.047 121 V CA -0.469 61.891 62.300 0.100 0.000 1.003 121 V CB 0.287 32.252 31.823 0.237 0.000 1.037 121 V HN 0.689 nan 8.190 nan 0.000 0.480 122 L N 6.290 127.528 121.223 0.026 0.000 2.558 122 L HA -0.019 4.321 4.340 -0.000 0.000 0.301 122 L C 1.226 178.094 176.870 -0.003 0.000 1.267 122 L CA 0.711 55.558 54.840 0.012 0.000 0.854 122 L CB 0.155 42.221 42.059 0.012 0.000 1.103 122 L HN 0.552 nan 8.230 nan 0.000 0.522 123 R N 3.565 124.065 120.500 0.001 0.000 2.853 123 R HA 0.064 4.404 4.340 -0.000 0.000 0.238 123 R C -0.187 176.108 176.300 -0.008 0.000 1.538 123 R CA 0.199 56.297 56.100 -0.004 0.000 1.166 123 R CB -0.567 29.745 30.300 0.021 0.000 1.201 123 R HN 0.824 nan 8.270 nan 0.000 0.606 124 T N -1.424 113.114 114.554 -0.026 0.000 1.850 124 T HA 0.139 4.489 4.350 -0.000 0.000 0.176 124 T C 0.888 175.565 174.700 -0.038 0.000 0.702 124 T CA 0.027 62.113 62.100 -0.023 0.000 1.184 124 T CB 0.729 69.589 68.868 -0.014 0.000 3.221 124 T HN 0.401 nan 8.240 nan 0.000 0.405 125 T N -0.007 114.522 114.554 -0.041 0.000 4.858 125 T HA 0.217 4.567 4.350 -0.000 0.000 0.314 125 T C 0.499 175.184 174.700 -0.025 0.000 0.930 125 T CA 0.492 62.565 62.100 -0.045 0.000 0.590 125 T CB -1.044 67.805 68.868 -0.031 0.000 0.870 125 T HN 0.702 nan 8.240 nan 0.000 0.573 126 G N 1.087 109.881 108.800 -0.009 0.000 2.630 126 G HA2 0.289 4.249 3.960 -0.000 0.000 0.236 126 G HA3 0.289 4.249 3.960 -0.000 0.000 0.236 126 G C -0.152 174.773 174.900 0.041 0.000 1.248 126 G CA -0.232 44.878 45.100 0.016 0.000 0.844 126 G HN 0.566 nan 8.290 nan 0.000 0.588 127 E N 0.269 120.497 120.200 0.046 0.000 2.351 127 E HA -0.109 4.241 4.350 -0.000 0.000 0.241 127 E C 0.232 176.902 176.600 0.116 0.000 1.243 127 E CA -0.018 56.420 56.400 0.063 0.000 0.963 127 E CB -0.415 29.308 29.700 0.039 0.000 1.042 127 E HN 0.570 nan 8.360 nan 0.000 0.468 128 H N 4.537 123.609 119.070 0.004 0.000 3.524 128 H HA -0.043 4.513 4.556 -0.000 0.000 0.242 128 H C -0.455 174.877 175.328 0.006 0.000 1.328 128 H CA -0.174 55.877 56.048 0.006 0.000 1.534 128 H CB 0.155 29.923 29.762 0.011 0.000 1.689 128 H HN 0.508 nan 8.280 nan 0.000 0.537 129 E N 3.938 124.136 120.200 -0.004 0.000 1.972 129 E HA 0.067 4.417 4.350 -0.000 0.000 0.292 129 E C -0.273 176.250 176.600 -0.129 0.000 1.193 129 E CA -0.270 56.101 56.400 -0.049 0.000 1.228 129 E CB 0.419 30.100 29.700 -0.030 0.000 1.167 129 E HN 0.285 nan 8.360 nan 0.000 0.479 130 V N 2.048 121.855 119.914 -0.178 0.000 2.169 130 V HA 0.083 4.203 4.120 -0.000 0.000 0.271 130 V C 0.489 176.559 176.094 -0.040 0.000 1.372 130 V CA -0.477 61.708 62.300 -0.192 0.000 1.348 130 V CB -0.042 31.587 31.823 -0.323 0.000 1.379 130 V HN 0.401 nan 8.190 nan 0.000 0.491 131 S N 1.548 117.234 115.700 -0.024 0.000 2.614 131 S HA 0.257 4.727 4.470 -0.000 0.000 0.251 131 S C -0.020 174.714 174.600 0.222 0.000 1.388 131 S CA 0.117 58.365 58.200 0.081 0.000 0.973 131 S CB 0.162 63.376 63.200 0.023 0.000 0.926 131 S HN 0.438 nan 8.310 nan 0.000 0.580 132 F N 1.635 121.616 119.950 0.051 0.000 2.444 132 F HA 0.197 4.724 4.527 -0.000 0.000 0.360 132 F C 1.416 177.363 175.800 0.245 0.000 1.106 132 F CA -0.380 57.685 58.000 0.108 0.000 1.170 132 F CB 0.649 39.716 39.000 0.112 0.000 1.113 132 F HN 0.584 nan 8.300 nan 0.000 0.521 133 Q N 3.563 123.484 119.800 0.202 0.000 2.425 133 Q HA -0.040 4.300 4.340 -0.000 0.000 0.204 133 Q C 2.008 178.164 176.000 0.259 0.000 0.933 133 Q CA 0.332 56.359 55.803 0.375 0.000 0.939 133 Q CB 0.294 29.124 28.738 0.154 0.000 1.044 133 Q HN 0.686 nan 8.270 nan 0.000 0.513 134 V N 0.467 120.435 119.914 0.090 0.000 2.313 134 V HA -0.253 3.867 4.120 -0.000 0.000 0.253 134 V C 0.880 177.053 176.094 0.132 0.000 1.070 134 V CA 2.009 64.341 62.300 0.054 0.000 1.057 134 V CB -0.419 31.428 31.823 0.040 0.000 0.653 134 V HN 0.490 nan 8.190 nan 0.000 0.450 135 H N -0.977 118.111 119.070 0.029 0.000 2.476 135 H HA 0.324 4.880 4.556 -0.000 0.000 0.328 135 H C 1.104 176.165 175.328 -0.444 0.000 1.073 135 H CA -0.124 55.852 56.048 -0.119 0.000 1.229 135 H CB 1.786 31.505 29.762 -0.072 0.000 1.432 135 H HN 0.348 nan 8.280 nan 0.000 0.477 136 S N 3.513 119.030 115.700 -0.305 0.000 2.406 136 S HA -0.194 4.276 4.470 -0.000 0.000 0.211 136 S C 1.741 175.639 174.600 -1.169 0.000 1.045 136 S CA 1.020 58.814 58.200 -0.676 0.000 1.058 136 S CB -0.256 62.799 63.200 -0.242 0.000 1.044 136 S HN 0.827 nan 8.310 nan 0.000 0.413 137 E N 0.803 120.539 120.200 -0.773 0.000 2.012 137 E HA -0.184 4.166 4.350 -0.000 0.000 0.211 137 E C 0.038 176.168 176.600 -0.783 0.000 1.029 137 E CA 1.419 57.439 56.400 -0.633 0.000 0.867 137 E CB -0.162 29.320 29.700 -0.363 0.000 0.790 137 E HN 0.218 nan 8.360 nan 0.000 0.482 138 V N 2.449 121.729 119.914 -1.058 0.000 2.223 138 V HA 0.045 4.165 4.120 -0.000 0.000 0.249 138 V C 0.457 176.318 176.094 -0.389 0.000 1.233 138 V CA -0.026 61.965 62.300 -0.515 0.000 1.131 138 V CB -0.965 30.792 31.823 -0.110 0.000 1.298 138 V HN 0.242 nan 8.190 nan 0.000 0.498 139 F N 2.264 122.122 119.950 -0.152 0.000 1.988 139 F HA 0.308 4.835 4.527 -0.000 0.000 0.303 139 F C 1.379 177.234 175.800 0.091 0.000 1.423 139 F CA 1.775 59.777 58.000 0.005 0.000 1.187 139 F CB -0.028 38.975 39.000 0.006 0.000 0.919 139 F HN 0.539 nan 8.300 nan 0.000 0.526 140 A N -1.264 121.759 122.820 0.338 0.000 2.438 140 A HA 0.626 4.946 4.320 -0.000 0.000 0.301 140 A C -1.486 176.163 177.584 0.108 0.000 1.101 140 A CA -0.896 51.249 52.037 0.180 0.000 0.621 140 A CB 0.698 19.800 19.000 0.170 0.000 1.350 140 A HN 0.208 nan 8.150 nan 0.000 0.496 141 K N 0.708 121.132 120.400 0.039 0.000 2.800 141 K HA 0.546 4.866 4.320 -0.000 0.000 0.185 141 K C -1.258 175.338 176.600 -0.008 0.000 1.082 141 K CA 0.042 56.338 56.287 0.015 0.000 0.978 141 K CB 1.115 33.618 32.500 0.006 0.000 1.364 141 K HN 0.475 nan 8.250 nan 0.000 0.592 142 V N 3.687 123.610 119.914 0.015 0.000 2.435 142 V HA 0.540 4.660 4.120 -0.000 0.000 0.290 142 V C 0.468 176.575 176.094 0.021 0.000 1.030 142 V CA -0.834 61.474 62.300 0.014 0.000 0.881 142 V CB 0.846 32.720 31.823 0.085 0.000 0.983 142 V HN 0.497 nan 8.190 nan 0.000 0.445 143 I N 3.029 123.610 120.570 0.020 0.000 4.039 143 I HA 1.009 5.179 4.170 -0.000 0.000 0.245 143 I C -0.322 175.832 176.117 0.061 0.000 1.135 143 I CA -1.060 60.255 61.300 0.026 0.000 1.354 143 I CB 1.947 39.964 38.000 0.028 0.000 1.382 143 I HN 0.404 nan 8.210 nan 0.000 0.455 144 V N -0.284 119.688 119.914 0.097 0.000 2.810 144 V HA 0.227 4.347 4.120 -0.000 0.000 0.280 144 V C -1.936 174.246 176.094 0.147 0.000 1.906 144 V CA -0.685 61.696 62.300 0.135 0.000 0.876 144 V CB 1.889 33.840 31.823 0.213 0.000 1.351 144 V HN 0.949 nan 8.190 nan 0.000 0.388 145 N N -0.376 118.375 118.700 0.085 0.000 2.324 145 N HA 0.600 5.340 4.740 -0.000 0.000 0.285 145 N C -1.048 174.443 175.510 -0.031 0.000 1.076 145 N CA -0.401 52.666 53.050 0.029 0.000 0.864 145 N CB 2.516 41.016 38.487 0.022 0.000 1.632 145 N HN 0.498 nan 8.380 nan 0.000 0.478 146 V N 2.878 122.739 119.914 -0.089 0.000 2.434 146 V HA 0.088 4.208 4.120 -0.000 0.000 0.281 146 V C 0.438 176.502 176.094 -0.050 0.000 1.005 146 V CA 0.496 62.735 62.300 -0.102 0.000 1.089 146 V CB -0.411 31.341 31.823 -0.118 0.000 0.978 146 V HN 0.419 nan 8.190 nan 0.000 0.474 147 V N 4.561 124.454 119.914 -0.035 0.000 5.502 147 V HA 1.021 5.141 4.120 -0.000 0.000 0.283 147 V C 0.494 176.576 176.094 -0.021 0.000 1.523 147 V CA 0.230 62.516 62.300 -0.023 0.000 0.749 147 V CB 1.028 32.844 31.823 -0.010 0.000 1.393 147 V HN 0.897 nan 8.190 nan 0.000 0.425 148 A N -1.331 121.480 122.820 -0.015 0.000 5.274 148 A HA 0.471 4.791 4.320 -0.000 0.000 0.127 148 A C -0.421 177.161 177.584 -0.005 0.000 1.033 148 A CA -0.393 51.637 52.037 -0.012 0.000 1.722 148 A CB -0.283 18.695 19.000 -0.035 0.000 2.569 148 A HN 0.609 nan 8.150 nan 0.000 1.155 149 E N 0.000 120.194 120.200 -0.010 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 149 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440