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 3dll_1_A DATA FIRST_RESID 32 DATA SEQUENCE ALTEALPKTG GRNNRGRITS RFIGGGHKRL YRIIDFKRRD KSGVNAKVAA DATA SEQUENCE IEYDPNRSAR IALLHYADGE KRYILAPEGL TVGATVNAGP EAEPKLGNAL DATA SEQUENCE PLRFVPVGAV VHALELVPGK GAQLARSAGT SVQVQGKESD YVIVRLPSGE DATA SEQUENCE LRRVHSECYA TIGAVGNAEH KNIVLGKAGR SRWLGRKPHQ RGSAMNPVDH DATA SEQUENCE PHGGGEGRTG AGRVPVTP 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.616 177.584 0.054 0.000 1.274 32 A CA 0.000 52.059 52.037 0.037 0.000 0.836 32 A CB 0.000 19.017 19.000 0.028 0.000 0.831 33 L N -0.154 121.119 121.223 0.085 0.000 1.129 33 L HA 0.173 4.513 4.340 -0.000 0.000 0.369 33 L C -0.366 176.567 176.870 0.106 0.000 1.005 33 L CA 2.155 57.065 54.840 0.116 0.000 1.201 33 L CB -0.574 41.529 42.059 0.074 0.000 0.072 33 L HN 1.453 nan 8.230 nan 0.000 0.259 34 T N 4.047 118.693 114.554 0.153 0.000 3.003 34 T HA 0.466 4.816 4.350 -0.000 0.000 0.354 34 T C -0.629 174.131 174.700 0.100 0.000 1.651 34 T CA 0.204 62.369 62.100 0.108 0.000 1.103 34 T CB 1.050 69.979 68.868 0.102 0.000 1.450 34 T HN 1.156 nan 8.240 nan 0.000 0.484 35 E N 0.014 120.237 120.200 0.038 0.000 2.416 35 E HA -0.161 4.189 4.350 -0.000 0.000 0.249 35 E C -0.296 176.269 176.600 -0.060 0.000 1.124 35 E CA 1.094 57.501 56.400 0.012 0.000 0.732 35 E CB -1.489 28.244 29.700 0.055 0.000 1.286 35 E HN 0.966 nan 8.360 nan 0.000 0.394 36 A N -0.266 122.497 122.820 -0.095 0.000 2.637 36 A HA 0.897 5.217 4.320 -0.000 0.000 0.258 36 A C 0.228 177.759 177.584 -0.087 0.000 1.250 36 A CA -0.534 51.403 52.037 -0.167 0.000 0.931 36 A CB 0.951 19.816 19.000 -0.226 0.000 1.488 36 A HN 0.132 nan 8.150 nan 0.000 0.464 37 L N -0.426 120.755 121.223 -0.070 0.000 2.211 37 L HA 0.585 4.925 4.340 -0.000 0.000 0.259 37 L C -2.427 174.475 176.870 0.052 0.000 1.031 37 L CA -2.102 52.743 54.840 0.009 0.000 0.877 37 L CB 2.586 44.674 42.059 0.049 0.000 1.457 37 L HN 0.482 nan 8.230 nan 0.000 0.466 38 P HA 0.389 nan 4.420 nan 0.000 0.305 38 P C -1.189 176.152 177.300 0.068 0.000 1.378 38 P CA -0.627 62.509 63.100 0.059 0.000 0.926 38 P CB 2.980 34.701 31.700 0.035 0.000 1.051 39 K N 1.421 121.859 120.400 0.064 0.000 2.842 39 K HA 0.697 5.017 4.320 -0.000 0.000 0.310 39 K C -0.406 176.202 176.600 0.013 0.000 0.992 39 K CA -0.187 56.117 56.287 0.028 0.000 1.207 39 K CB -0.060 32.443 32.500 0.005 0.000 1.478 39 K HN 0.518 nan 8.250 nan 0.000 0.601 40 T N -0.901 113.652 114.554 -0.001 0.000 4.142 40 T HA 0.331 4.681 4.350 -0.000 0.000 0.429 40 T C -0.549 174.150 174.700 -0.003 0.000 1.124 40 T CA -0.207 61.895 62.100 0.002 0.000 1.062 40 T CB -0.392 68.476 68.868 0.001 0.000 1.278 40 T HN 0.672 nan 8.240 nan 0.000 0.444 41 G N 1.599 110.403 108.800 0.007 0.000 2.562 41 G HA2 0.508 4.468 3.960 -0.000 0.000 0.233 41 G HA3 0.508 4.468 3.960 -0.000 0.000 0.233 41 G C 0.531 175.432 174.900 0.001 0.000 1.266 41 G CA 0.318 45.423 45.100 0.008 0.000 0.852 41 G HN 1.529 nan 8.290 nan 0.000 0.581 42 G N 1.571 110.371 108.800 -0.001 0.000 2.093 42 G HA2 0.424 4.384 3.960 -0.000 0.000 0.298 42 G HA3 0.424 4.384 3.960 -0.000 0.000 0.298 42 G C -0.040 174.854 174.900 -0.010 0.000 1.713 42 G CA -0.738 44.358 45.100 -0.007 0.000 0.907 42 G HN 0.815 nan 8.290 nan 0.000 0.702 43 R N 1.648 122.141 120.500 -0.012 0.000 2.696 43 R HA 0.280 4.620 4.340 -0.000 0.000 0.355 43 R C 0.040 176.322 176.300 -0.031 0.000 1.138 43 R CA -0.435 55.654 56.100 -0.018 0.000 1.059 43 R CB -0.326 29.964 30.300 -0.017 0.000 1.380 43 R HN 0.890 nan 8.270 nan 0.000 0.578 44 N N -0.069 118.614 118.700 -0.028 0.000 4.713 44 N HA -0.013 4.727 4.740 -0.000 0.000 0.202 44 N C -1.966 173.528 175.510 -0.027 0.000 1.194 44 N CA -0.641 52.390 53.050 -0.032 0.000 0.865 44 N CB 0.455 38.918 38.487 -0.041 0.000 1.525 44 N HN 0.081 nan 8.380 nan 0.000 0.518 45 N N 0.489 119.173 118.700 -0.027 0.000 2.265 45 N HA 0.313 5.053 4.740 -0.000 0.000 0.300 45 N C 0.002 175.499 175.510 -0.022 0.000 1.148 45 N CA -0.172 52.864 53.050 -0.023 0.000 0.772 45 N CB 1.920 40.394 38.487 -0.022 0.000 1.434 45 N HN 0.699 nan 8.380 nan 0.000 0.481 46 R N 1.407 121.895 120.500 -0.019 0.000 3.758 46 R HA -0.227 4.113 4.340 -0.000 0.000 0.299 46 R C 0.055 176.344 176.300 -0.019 0.000 1.182 46 R CA 1.540 57.629 56.100 -0.018 0.000 0.809 46 R CB -1.769 28.520 30.300 -0.017 0.000 1.249 46 R HN 0.996 nan 8.270 nan 0.000 0.497 47 G N -0.551 108.237 108.800 -0.021 0.000 2.152 47 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.058 47 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.058 47 G C -0.958 173.926 174.900 -0.027 0.000 0.966 47 G CA -0.172 44.915 45.100 -0.022 0.000 1.149 47 G HN 0.395 nan 8.290 nan 0.000 0.402 48 R N 0.982 121.463 120.500 -0.032 0.000 2.546 48 R HA 0.588 4.928 4.340 -0.000 0.000 0.266 48 R C 0.301 176.572 176.300 -0.049 0.000 1.086 48 R CA -0.721 55.355 56.100 -0.039 0.000 1.160 48 R CB -0.057 30.218 30.300 -0.042 0.000 1.138 48 R HN 0.415 nan 8.270 nan 0.000 0.567 49 I N 2.046 122.580 120.570 -0.061 0.000 2.741 49 I HA -0.087 4.083 4.170 -0.000 0.000 0.288 49 I C 1.103 177.166 176.117 -0.091 0.000 1.192 49 I CA 0.720 61.971 61.300 -0.081 0.000 1.426 49 I CB 0.078 38.014 38.000 -0.107 0.000 1.367 49 I HN 0.708 nan 8.210 nan 0.000 0.563 50 T N 4.146 118.649 114.554 -0.086 0.000 3.348 50 T HA -0.015 4.335 4.350 -0.000 0.000 0.233 50 T C 0.809 175.446 174.700 -0.105 0.000 0.960 50 T CA 0.257 62.307 62.100 -0.083 0.000 1.343 50 T CB 0.142 68.975 68.868 -0.059 0.000 1.068 50 T HN 0.666 nan 8.240 nan 0.000 0.410 51 S N 3.404 119.050 115.700 -0.090 0.000 2.448 51 S HA 0.215 4.685 4.470 -0.000 0.000 0.279 51 S C 0.212 174.713 174.600 -0.166 0.000 1.195 51 S CA -0.787 57.360 58.200 -0.089 0.000 1.051 51 S CB -0.050 63.129 63.200 -0.035 0.000 0.948 51 S HN 0.210 nan 8.310 nan 0.000 0.493 52 R N 2.922 123.242 120.500 -0.300 0.000 2.678 52 R HA 0.090 4.430 4.340 -0.000 0.000 0.264 52 R C 0.293 176.213 176.300 -0.634 0.000 0.995 52 R CA 0.561 56.208 56.100 -0.754 0.000 1.098 52 R CB -0.386 29.186 30.300 -1.213 0.000 0.949 52 R HN 0.759 nan 8.270 nan 0.000 0.422 53 F N -1.148 118.782 119.950 -0.033 0.000 2.183 53 F HA -0.356 4.171 4.527 -0.000 0.000 0.318 53 F C 0.707 176.521 175.800 0.023 0.000 0.130 53 F CA 0.393 58.399 58.000 0.010 0.000 0.912 53 F CB -1.543 37.490 39.000 0.056 0.000 4.135 53 F HN 0.623 nan 8.300 nan 0.000 0.137 54 I N 0.940 121.675 120.570 0.275 0.000 8.511 54 I HA 0.184 4.354 4.170 -0.000 0.000 0.126 54 I C 0.514 176.688 176.117 0.094 0.000 1.779 54 I CA 1.336 62.726 61.300 0.151 0.000 2.154 54 I CB -0.653 37.415 38.000 0.113 0.000 3.703 54 I HN 1.749 nan 8.210 nan 0.000 0.204 55 G N 4.522 113.374 108.800 0.086 0.000 4.616 55 G HA2 0.393 4.353 3.960 -0.000 0.000 0.214 55 G HA3 0.393 4.353 3.960 -0.000 0.000 0.214 55 G C 0.742 175.684 174.900 0.069 0.000 0.653 55 G CA 0.373 45.511 45.100 0.064 0.000 0.816 55 G HN 1.436 nan 8.290 nan 0.000 0.601 56 G N 0.791 109.643 108.800 0.086 0.000 2.887 56 G HA2 0.426 4.386 3.960 -0.000 0.000 0.189 56 G HA3 0.426 4.386 3.960 -0.000 0.000 0.189 56 G C 1.251 176.214 174.900 0.105 0.000 1.467 56 G CA 2.105 47.266 45.100 0.102 0.000 0.818 56 G HN 1.858 nan 8.290 nan 0.000 0.641 57 G N -2.193 106.682 108.800 0.126 0.000 2.582 57 G HA2 0.283 4.243 3.960 -0.000 0.000 0.222 57 G HA3 0.283 4.243 3.960 -0.000 0.000 0.222 57 G C -0.198 174.824 174.900 0.204 0.000 1.311 57 G CA 0.656 45.833 45.100 0.128 0.000 0.915 57 G HN 1.903 nan 8.290 nan 0.000 0.528 58 H N 0.108 119.203 119.070 0.041 0.000 6.294 58 H HA 0.015 4.571 4.556 -0.000 0.000 0.889 58 H C 0.406 175.741 175.328 0.012 0.000 1.973 58 H CA 0.559 56.622 56.048 0.025 0.000 1.397 58 H CB -1.064 28.702 29.762 0.006 0.000 4.688 58 H HN 1.049 nan 8.280 nan 0.000 0.696 59 K N 2.919 123.376 120.400 0.094 0.000 4.489 59 K HA -0.211 4.109 4.320 -0.000 0.000 0.276 59 K C -0.141 176.535 176.600 0.127 0.000 0.763 59 K CA 1.114 57.448 56.287 0.079 0.000 0.735 59 K CB -0.392 32.119 32.500 0.018 0.000 1.902 59 K HN 0.626 nan 8.250 nan 0.000 0.411 60 R N 2.248 122.812 120.500 0.107 0.000 2.308 60 R HA 0.339 4.679 4.340 -0.000 0.000 0.305 60 R C 0.092 176.437 176.300 0.076 0.000 1.053 60 R CA -0.824 55.329 56.100 0.087 0.000 0.957 60 R CB 0.727 31.066 30.300 0.065 0.000 1.022 60 R HN 0.133 nan 8.270 nan 0.000 0.461 61 L N 2.382 123.651 121.223 0.077 0.000 2.421 61 L HA 0.294 4.634 4.340 -0.000 0.000 0.263 61 L C -0.480 176.478 176.870 0.146 0.000 1.122 61 L CA -1.021 53.868 54.840 0.082 0.000 0.804 61 L CB 0.592 42.679 42.059 0.047 0.000 1.150 61 L HN 0.542 nan 8.230 nan 0.000 0.457 62 Y N 3.283 123.561 120.300 -0.037 0.000 2.331 62 Y HA 0.336 4.886 4.550 -0.000 0.000 0.338 62 Y C -0.260 175.580 175.900 -0.100 0.000 0.976 62 Y CA -1.388 56.679 58.100 -0.055 0.000 1.137 62 Y CB 0.576 39.014 38.460 -0.036 0.000 1.172 62 Y HN 0.434 nan 8.280 nan 0.000 0.478 63 R N 6.022 126.185 120.500 -0.563 0.000 2.297 63 R HA 0.413 4.753 4.340 -0.000 0.000 0.308 63 R C -0.839 174.788 176.300 -1.123 0.000 1.029 63 R CA -0.784 54.863 56.100 -0.756 0.000 0.929 63 R CB 0.714 30.544 30.300 -0.783 0.000 1.046 63 R HN 0.587 nan 8.270 nan 0.000 0.461 64 I N 2.186 122.307 120.570 -0.748 0.000 2.533 64 I HA 0.166 4.336 4.170 -0.000 0.000 0.284 64 I C 0.889 176.769 176.117 -0.396 0.000 1.109 64 I CA -0.309 60.683 61.300 -0.515 0.000 1.412 64 I CB -0.185 37.658 38.000 -0.261 0.000 1.396 64 I HN 0.633 nan 8.210 nan 0.000 0.543 65 I N 2.002 122.400 120.570 -0.287 0.000 6.336 65 I HA 0.477 4.647 4.170 -0.000 0.000 0.232 65 I C -0.136 175.835 176.117 -0.243 0.000 0.812 65 I CA -0.209 60.938 61.300 -0.254 0.000 2.004 65 I CB 0.352 38.130 38.000 -0.371 0.000 1.381 65 I HN 0.716 nan 8.210 nan 0.000 0.477 66 D N -0.569 119.564 120.400 -0.445 0.000 2.385 66 D HA 0.041 4.681 4.640 -0.000 0.000 0.153 66 D C -1.437 174.530 176.300 -0.556 0.000 0.830 66 D CA -0.295 53.519 54.000 -0.310 0.000 1.097 66 D CB -0.017 40.658 40.800 -0.207 0.000 4.800 66 D HN 0.268 nan 8.370 nan 0.000 0.527 67 F N 2.649 122.590 119.950 -0.015 0.000 2.781 67 F HA 0.164 4.691 4.527 -0.000 0.000 0.322 67 F C 2.008 177.790 175.800 -0.030 0.000 1.108 67 F CA -0.438 57.555 58.000 -0.013 0.000 1.179 67 F CB 0.579 39.573 39.000 -0.011 0.000 1.072 67 F HN 0.262 nan 8.300 nan 0.000 0.545 68 K N 0.878 121.313 120.400 0.058 0.000 2.172 68 K HA 0.116 4.436 4.320 -0.000 0.000 0.203 68 K C 1.023 177.564 176.600 -0.099 0.000 1.040 68 K CA 0.524 56.785 56.287 -0.043 0.000 0.974 68 K CB -0.345 32.111 32.500 -0.074 0.000 0.857 68 K HN 0.101 nan 8.250 nan 0.000 0.464 69 R N 1.326 121.781 120.500 -0.075 0.000 3.333 69 R HA -0.180 4.160 4.340 -0.000 0.000 0.256 69 R C 0.379 176.636 176.300 -0.071 0.000 1.010 69 R CA 0.646 56.721 56.100 -0.041 0.000 0.680 69 R CB -0.750 29.591 30.300 0.069 0.000 1.102 69 R HN 0.470 nan 8.270 nan 0.000 0.440 70 R N -0.623 119.792 120.500 -0.141 0.000 2.215 70 R HA -0.008 4.332 4.340 -0.000 0.000 0.190 70 R C 1.076 177.328 176.300 -0.080 0.000 0.968 70 R CA 0.455 56.461 56.100 -0.158 0.000 1.122 70 R CB -0.069 30.055 30.300 -0.294 0.000 1.151 70 R HN 0.309 nan 8.270 nan 0.000 0.582 71 D N 1.242 121.589 120.400 -0.088 0.000 2.400 71 D HA -0.134 4.506 4.640 -0.000 0.000 0.242 71 D C 0.953 177.220 176.300 -0.055 0.000 1.077 71 D CA 0.806 54.768 54.000 -0.064 0.000 0.943 71 D CB 0.127 40.886 40.800 -0.070 0.000 0.882 71 D HN 0.016 nan 8.370 nan 0.000 0.529 72 K N -0.212 120.161 120.400 -0.044 0.000 2.387 72 K HA 0.035 4.355 4.320 -0.000 0.000 0.197 72 K C 0.551 177.212 176.600 0.100 0.000 1.127 72 K CA 0.007 56.298 56.287 0.007 0.000 0.950 72 K CB -0.202 32.263 32.500 -0.058 0.000 1.017 72 K HN 0.123 nan 8.250 nan 0.000 0.519 73 S N 0.909 116.667 115.700 0.098 0.000 4.232 73 S HA -0.080 4.390 4.470 -0.000 0.000 0.501 73 S C 0.996 175.661 174.600 0.108 0.000 0.873 73 S CA 1.231 59.508 58.200 0.128 0.000 1.564 73 S CB -0.963 62.312 63.200 0.126 0.000 1.069 73 S HN 0.624 nan 8.310 nan 0.000 0.541 74 G N 2.612 111.478 108.800 0.109 0.000 2.672 74 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.197 74 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.197 74 G C -0.169 174.765 174.900 0.057 0.000 0.995 74 G CA -0.097 45.048 45.100 0.076 0.000 0.754 74 G HN 1.030 nan 8.290 nan 0.000 0.505 75 V N 1.879 121.839 119.914 0.077 0.000 2.864 75 V HA 0.563 4.683 4.120 -0.000 0.000 0.314 75 V C 0.069 176.117 176.094 -0.075 0.000 1.073 75 V CA -1.114 61.202 62.300 0.027 0.000 0.956 75 V CB 1.840 33.702 31.823 0.064 0.000 1.023 75 V HN 0.292 nan 8.190 nan 0.000 0.435 76 N N 1.173 119.791 118.700 -0.137 0.000 2.381 76 N HA 0.805 5.545 4.740 -0.000 0.000 0.289 76 N C -0.342 174.931 175.510 -0.396 0.000 1.288 76 N CA 0.036 52.945 53.050 -0.235 0.000 0.960 76 N CB 1.343 39.738 38.487 -0.153 0.000 1.116 76 N HN 0.942 nan 8.380 nan 0.000 0.557 77 A N -0.299 122.282 122.820 -0.398 0.000 2.586 77 A HA 0.262 4.582 4.320 -0.000 0.000 0.298 77 A C -1.542 175.888 177.584 -0.258 0.000 1.013 77 A CA -0.732 51.044 52.037 -0.435 0.000 0.707 77 A CB 0.875 19.414 19.000 -0.768 0.000 1.276 77 A HN 0.305 nan 8.150 nan 0.000 0.414 78 K N 1.748 122.061 120.400 -0.146 0.000 2.263 78 K HA 0.349 4.669 4.320 -0.000 0.000 0.282 78 K C -0.139 176.440 176.600 -0.035 0.000 1.089 78 K CA -0.367 55.887 56.287 -0.054 0.000 0.907 78 K CB 1.025 33.537 32.500 0.020 0.000 1.148 78 K HN 0.556 nan 8.250 nan 0.000 0.470 79 V N 4.397 124.276 119.914 -0.057 0.000 2.459 79 V HA -0.141 3.979 4.120 -0.000 0.000 0.255 79 V C 1.773 177.848 176.094 -0.031 0.000 1.015 79 V CA 0.529 62.801 62.300 -0.047 0.000 1.163 79 V CB -0.566 31.232 31.823 -0.040 0.000 1.109 79 V HN 0.799 nan 8.190 nan 0.000 0.473 80 A N 4.393 127.195 122.820 -0.031 0.000 1.877 80 A HA 0.342 4.662 4.320 -0.000 0.000 0.216 80 A C 1.191 178.754 177.584 -0.036 0.000 1.186 80 A CA 1.695 53.715 52.037 -0.029 0.000 0.620 80 A CB -0.009 18.968 19.000 -0.038 0.000 0.822 80 A HN 1.287 nan 8.150 nan 0.000 0.443 81 A N -2.552 120.235 122.820 -0.054 0.000 2.536 81 A HA 0.597 4.917 4.320 -0.000 0.000 0.293 81 A C -1.531 176.035 177.584 -0.030 0.000 1.119 81 A CA -0.503 51.514 52.037 -0.034 0.000 0.654 81 A CB 0.103 19.087 19.000 -0.027 0.000 1.291 81 A HN 0.343 nan 8.150 nan 0.000 0.439 82 I N 1.363 121.941 120.570 0.013 0.000 2.934 82 I HA 0.233 4.403 4.170 -0.000 0.000 0.312 82 I C -0.242 175.942 176.117 0.111 0.000 1.342 82 I CA 0.016 61.349 61.300 0.056 0.000 0.946 82 I CB 0.517 38.563 38.000 0.076 0.000 2.034 82 I HN 0.548 nan 8.210 nan 0.000 0.604 83 E N 1.888 122.152 120.200 0.106 0.000 2.493 83 E HA -0.017 4.333 4.350 -0.000 0.000 0.255 83 E C -0.591 176.156 176.600 0.245 0.000 0.999 83 E CA 0.189 56.690 56.400 0.168 0.000 0.934 83 E CB 0.449 30.266 29.700 0.194 0.000 0.940 83 E HN 0.372 nan 8.360 nan 0.000 0.473 84 Y N 2.710 123.049 120.300 0.065 0.000 2.411 84 Y HA 0.010 4.560 4.550 -0.000 0.000 0.333 84 Y C 0.153 176.090 175.900 0.062 0.000 1.186 84 Y CA 0.211 58.347 58.100 0.060 0.000 1.381 84 Y CB 0.748 39.229 38.460 0.036 0.000 1.273 84 Y HN 0.496 nan 8.280 nan 0.000 0.546 85 D N 5.981 126.403 120.400 0.037 0.000 2.990 85 D HA 0.183 4.823 4.640 -0.000 0.000 0.227 85 D C -2.422 173.856 176.300 -0.037 0.000 1.249 85 D CA -1.057 52.956 54.000 0.023 0.000 0.891 85 D CB 1.960 42.773 40.800 0.021 0.000 1.647 85 D HN 0.275 nan 8.370 nan 0.000 0.530 86 P HA 0.050 nan 4.420 nan 0.000 0.286 86 P C 0.454 177.769 177.300 0.025 0.000 1.278 86 P CA 0.061 63.160 63.100 -0.002 0.000 0.785 86 P CB 0.972 32.679 31.700 0.012 0.000 1.269 87 N N -1.997 116.717 118.700 0.023 0.000 1.922 87 N HA -0.234 4.506 4.740 -0.000 0.000 0.219 87 N C 1.527 177.055 175.510 0.029 0.000 0.931 87 N CA 2.184 55.249 53.050 0.025 0.000 3.603 87 N CB -1.340 37.187 38.487 0.066 0.000 0.737 87 N HN 0.459 nan 8.380 nan 0.000 0.353 88 R N 1.099 121.621 120.500 0.036 0.000 2.051 88 R HA 0.047 4.387 4.340 -0.000 0.000 0.218 88 R C 1.075 177.386 176.300 0.019 0.000 1.188 88 R CA 1.935 58.054 56.100 0.033 0.000 0.992 88 R CB 0.047 30.377 30.300 0.051 0.000 0.883 88 R HN 0.502 nan 8.270 nan 0.000 0.444 89 S N -2.744 112.926 115.700 -0.050 0.000 3.362 89 S HA -0.106 4.364 4.470 -0.000 0.000 0.278 89 S C -0.508 174.063 174.600 -0.047 0.000 1.288 89 S CA 0.233 58.439 58.200 0.009 0.000 0.850 89 S CB -2.001 61.373 63.200 0.291 0.000 1.062 89 S HN 0.446 nan 8.310 nan 0.000 0.671 90 A N 1.242 123.985 122.820 -0.128 0.000 2.815 90 A HA 0.718 5.038 4.320 -0.000 0.000 0.318 90 A C 0.346 177.873 177.584 -0.096 0.000 1.186 90 A CA -0.705 51.289 52.037 -0.071 0.000 0.754 90 A CB 0.503 19.497 19.000 -0.009 0.000 1.151 90 A HN 0.623 nan 8.150 nan 0.000 0.452 91 R N 1.741 122.170 120.500 -0.118 0.000 4.776 91 R HA -0.113 4.227 4.340 -0.000 0.000 0.170 91 R C 0.318 176.665 176.300 0.079 0.000 0.329 91 R CA 0.402 56.534 56.100 0.054 0.000 0.928 91 R CB -0.968 29.508 30.300 0.294 0.000 0.921 91 R HN 0.735 nan 8.270 nan 0.000 0.273 92 I N 1.040 121.647 120.570 0.062 0.000 2.993 92 I HA 0.070 4.240 4.170 -0.000 0.000 0.286 92 I C 0.367 176.542 176.117 0.097 0.000 1.215 92 I CA 0.339 61.695 61.300 0.094 0.000 1.393 92 I CB 0.527 38.620 38.000 0.154 0.000 1.371 92 I HN 0.634 nan 8.210 nan 0.000 0.602 93 A N 6.916 129.765 122.820 0.049 0.000 2.350 93 A HA 0.596 4.916 4.320 -0.000 0.000 0.324 93 A C -1.164 176.331 177.584 -0.147 0.000 1.118 93 A CA -0.612 51.412 52.037 -0.020 0.000 0.783 93 A CB 1.412 20.413 19.000 0.000 0.000 1.236 93 A HN 0.614 nan 8.150 nan 0.000 0.457 94 L N 2.495 123.577 121.223 -0.234 0.000 2.265 94 L HA 0.620 4.960 4.340 -0.000 0.000 0.288 94 L C -0.869 175.902 176.870 -0.164 0.000 1.058 94 L CA 0.061 54.673 54.840 -0.381 0.000 0.809 94 L CB 0.448 42.263 42.059 -0.408 0.000 1.179 94 L HN 0.654 nan 8.230 nan 0.000 0.429 95 L N 4.271 125.440 121.223 -0.090 0.000 2.333 95 L HA 0.455 4.795 4.340 -0.000 0.000 0.269 95 L C -1.217 175.753 176.870 0.166 0.000 1.010 95 L CA -0.990 53.876 54.840 0.044 0.000 0.818 95 L CB 1.809 43.953 42.059 0.142 0.000 1.306 95 L HN 0.656 nan 8.230 nan 0.000 0.430 96 H N 1.759 120.863 119.070 0.056 0.000 2.791 96 H HA 0.330 4.886 4.556 -0.000 0.000 0.272 96 H C -1.511 173.887 175.328 0.117 0.000 1.188 96 H CA -0.609 55.496 56.048 0.095 0.000 1.436 96 H CB 0.178 29.952 29.762 0.020 0.000 1.467 96 H HN 0.203 nan 8.280 nan 0.000 0.500 97 Y N 3.791 123.917 120.300 -0.291 0.000 2.480 97 Y HA 0.238 4.788 4.550 -0.000 0.000 0.341 97 Y C 1.904 177.558 175.900 -0.410 0.000 1.031 97 Y CA 0.309 58.233 58.100 -0.292 0.000 1.295 97 Y CB 0.432 38.821 38.460 -0.117 0.000 1.162 97 Y HN 0.878 nan 8.280 nan 0.000 0.523 98 A N 2.539 125.165 122.820 -0.323 0.000 2.000 98 A HA -0.422 3.898 4.320 -0.000 0.000 0.235 98 A C 1.959 179.546 177.584 0.005 0.000 1.669 98 A CA 2.621 54.544 52.037 -0.191 0.000 0.728 98 A CB -0.811 18.143 19.000 -0.077 0.000 0.836 98 A HN 0.850 nan 8.150 nan 0.000 0.534 99 D N -1.455 118.975 120.400 0.051 0.000 2.239 99 D HA 0.136 4.776 4.640 -0.000 0.000 0.202 99 D C 1.476 177.865 176.300 0.147 0.000 0.993 99 D CA 1.960 56.012 54.000 0.086 0.000 0.874 99 D CB -0.640 40.200 40.800 0.067 0.000 0.922 99 D HN 1.429 nan 8.370 nan 0.000 0.464 100 G N 0.342 109.325 108.800 0.305 0.000 2.173 100 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.174 100 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.174 100 G C -0.148 174.870 174.900 0.197 0.000 1.025 100 G CA 0.203 45.508 45.100 0.341 0.000 0.706 100 G HN 0.490 nan 8.290 nan 0.000 0.499 101 E N -0.116 120.229 120.200 0.241 0.000 2.285 101 E HA 0.905 5.255 4.350 -0.000 0.000 0.254 101 E C -0.017 176.690 176.600 0.178 0.000 1.011 101 E CA -0.993 55.485 56.400 0.130 0.000 0.873 101 E CB 1.211 30.943 29.700 0.052 0.000 1.229 101 E HN 0.083 nan 8.360 nan 0.000 0.422 102 K N 0.352 120.804 120.400 0.086 0.000 2.435 102 K HA 0.663 4.983 4.320 -0.000 0.000 0.251 102 K C -0.674 175.950 176.600 0.041 0.000 0.954 102 K CA -0.856 55.484 56.287 0.088 0.000 0.820 102 K CB 2.386 34.920 32.500 0.057 0.000 1.292 102 K HN 0.603 nan 8.250 nan 0.000 0.436 103 R N 0.651 121.178 120.500 0.044 0.000 2.687 103 R HA 0.289 4.629 4.340 -0.000 0.000 0.265 103 R C -1.479 174.830 176.300 0.016 0.000 1.048 103 R CA -0.774 55.349 56.100 0.039 0.000 0.884 103 R CB 1.274 31.530 30.300 -0.073 0.000 1.258 103 R HN 0.467 nan 8.270 nan 0.000 0.469 104 Y N 1.450 121.706 120.300 -0.074 0.000 2.334 104 Y HA 0.556 5.106 4.550 -0.000 0.000 0.328 104 Y C -0.044 175.785 175.900 -0.119 0.000 1.130 104 Y CA -0.377 57.673 58.100 -0.084 0.000 1.163 104 Y CB 1.180 39.566 38.460 -0.124 0.000 1.207 104 Y HN 0.307 nan 8.280 nan 0.000 0.471 105 I N 2.515 123.096 120.570 0.019 0.000 2.686 105 I HA 0.211 4.381 4.170 -0.000 0.000 0.295 105 I C -0.806 175.298 176.117 -0.021 0.000 1.114 105 I CA -0.818 60.460 61.300 -0.036 0.000 1.038 105 I CB 1.899 39.906 38.000 0.011 0.000 1.238 105 I HN 0.381 nan 8.210 nan 0.000 0.420 106 L N 4.922 126.105 121.223 -0.066 0.000 2.583 106 L HA 0.140 4.480 4.340 -0.000 0.000 0.280 106 L C 0.818 177.704 176.870 0.026 0.000 1.261 106 L CA -0.335 54.489 54.840 -0.027 0.000 1.164 106 L CB -0.762 41.249 42.059 -0.080 0.000 1.402 106 L HN 0.829 nan 8.230 nan 0.000 0.443 107 A N 6.148 128.999 122.820 0.053 0.000 2.540 107 A HA 0.065 4.385 4.320 -0.000 0.000 0.268 107 A C -1.072 176.587 177.584 0.126 0.000 1.061 107 A CA -0.817 51.269 52.037 0.081 0.000 0.821 107 A CB -0.390 18.654 19.000 0.072 0.000 0.970 107 A HN 0.473 nan 8.150 nan 0.000 0.524 108 P HA -0.100 nan 4.420 nan 0.000 0.207 108 P C 0.315 177.714 177.300 0.165 0.000 1.072 108 P CA 1.339 64.633 63.100 0.324 0.000 0.798 108 P CB 0.301 32.168 31.700 0.278 0.000 0.570 109 E N -1.090 119.163 120.200 0.089 0.000 3.544 109 E HA 0.456 4.806 4.350 -0.000 0.000 0.264 109 E C -0.074 176.545 176.600 0.032 0.000 1.225 109 E CA -0.148 56.286 56.400 0.058 0.000 1.045 109 E CB -0.325 29.401 29.700 0.042 0.000 1.338 109 E HN 0.589 nan 8.360 nan 0.000 0.395 110 G N 1.857 110.679 108.800 0.036 0.000 2.834 110 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.217 110 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.217 110 G C -0.115 174.795 174.900 0.016 0.000 0.974 110 G CA -0.256 44.857 45.100 0.022 0.000 0.826 110 G HN 0.257 nan 8.290 nan 0.000 0.584 111 L N 1.931 123.167 121.223 0.022 0.000 2.464 111 L HA 0.581 4.921 4.340 -0.000 0.000 0.264 111 L C 1.334 178.210 176.870 0.010 0.000 1.199 111 L CA 0.536 55.383 54.840 0.012 0.000 0.818 111 L CB 0.789 42.855 42.059 0.012 0.000 1.102 111 L HN 0.385 nan 8.230 nan 0.000 0.473 112 T N -2.380 112.174 114.554 0.001 0.000 2.905 112 T HA 0.358 4.708 4.350 -0.000 0.000 0.283 112 T C 0.113 174.812 174.700 -0.003 0.000 1.031 112 T CA -0.786 61.315 62.100 0.001 0.000 1.002 112 T CB 1.435 70.302 68.868 -0.002 0.000 1.200 112 T HN 0.177 nan 8.240 nan 0.000 0.560 113 V N 1.961 121.873 119.914 -0.002 0.000 2.516 113 V HA 0.330 4.450 4.120 -0.000 0.000 0.240 113 V C 1.689 177.778 176.094 -0.008 0.000 1.084 113 V CA 1.448 63.745 62.300 -0.005 0.000 1.254 113 V CB -1.240 30.581 31.823 -0.004 0.000 1.224 113 V HN 1.470 nan 8.190 nan 0.000 0.480 114 G N 3.522 112.315 108.800 -0.012 0.000 2.142 114 G HA2 -0.062 3.897 3.960 -0.000 0.000 0.225 114 G HA3 -0.062 3.897 3.960 -0.000 0.000 0.225 114 G C 0.303 175.191 174.900 -0.020 0.000 1.015 114 G CA 0.036 45.127 45.100 -0.015 0.000 0.716 114 G HN 1.358 nan 8.290 nan 0.000 0.508 115 A N -0.702 122.105 122.820 -0.022 0.000 2.366 115 A HA 0.826 5.146 4.320 -0.000 0.000 0.249 115 A C 0.772 178.331 177.584 -0.043 0.000 1.084 115 A CA 1.214 53.235 52.037 -0.027 0.000 0.794 115 A CB 0.844 19.831 19.000 -0.021 0.000 1.034 115 A HN 1.451 nan 8.150 nan 0.000 0.491 116 T N -0.950 113.572 114.554 -0.054 0.000 2.910 116 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 116 T C -1.120 173.522 174.700 -0.097 0.000 1.050 116 T CA -0.402 61.646 62.100 -0.086 0.000 1.011 116 T CB 1.170 69.984 68.868 -0.090 0.000 1.195 116 T HN 1.265 nan 8.240 nan 0.000 0.540 117 V N 2.236 122.060 119.914 -0.149 0.000 3.023 117 V HA 0.453 4.573 4.120 -0.000 0.000 0.294 117 V C -0.496 175.475 176.094 -0.205 0.000 1.324 117 V CA -0.827 61.388 62.300 -0.141 0.000 0.979 117 V CB 2.503 34.260 31.823 -0.109 0.000 1.093 117 V HN 1.070 nan 8.190 nan 0.000 0.434 118 N N 1.981 120.605 118.700 -0.126 0.000 2.645 118 N HA 0.945 5.685 4.740 -0.000 0.000 0.308 118 N C -0.593 174.892 175.510 -0.040 0.000 1.335 118 N CA 0.295 53.285 53.050 -0.100 0.000 0.909 118 N CB 1.596 40.057 38.487 -0.043 0.000 1.109 118 N HN 1.162 nan 8.380 nan 0.000 0.555 119 A N -1.458 121.382 122.820 0.034 0.000 2.585 119 A HA 0.615 4.935 4.320 -0.000 0.000 0.299 119 A C -0.724 176.940 177.584 0.133 0.000 1.047 119 A CA -0.052 52.048 52.037 0.105 0.000 0.723 119 A CB 0.359 19.467 19.000 0.179 0.000 1.275 119 A HN 1.193 nan 8.150 nan 0.000 0.408 120 G N 1.822 110.716 108.800 0.156 0.000 2.539 120 G HA2 0.311 4.271 3.960 -0.000 0.000 0.686 120 G HA3 0.311 4.271 3.960 -0.000 0.000 0.686 120 G C -1.554 173.387 174.900 0.068 0.000 1.258 120 G CA 0.052 45.247 45.100 0.160 0.000 0.846 120 G HN 0.966 nan 8.290 nan 0.000 0.647 121 P HA -0.226 nan 4.420 nan 0.000 0.222 121 P C 0.967 178.414 177.300 0.245 0.000 1.154 121 P CA 2.226 65.427 63.100 0.169 0.000 0.874 121 P CB -0.147 31.748 31.700 0.324 0.000 0.787 122 E N -0.147 120.141 120.200 0.147 0.000 2.379 122 E HA 0.375 4.725 4.350 -0.000 0.000 0.209 122 E C 0.299 176.939 176.600 0.065 0.000 1.284 122 E CA -0.301 56.154 56.400 0.091 0.000 1.333 122 E CB -0.877 28.863 29.700 0.067 0.000 1.307 122 E HN 0.236 nan 8.360 nan 0.000 0.441 123 A N 1.807 124.672 122.820 0.075 0.000 2.318 123 A HA 0.409 4.729 4.320 -0.000 0.000 0.324 123 A C -0.365 177.243 177.584 0.040 0.000 1.170 123 A CA -1.007 51.057 52.037 0.045 0.000 0.810 123 A CB 0.576 19.598 19.000 0.036 0.000 1.198 123 A HN 0.383 nan 8.150 nan 0.000 0.484 124 E N 3.593 123.805 120.200 0.020 0.000 2.046 124 E HA 0.297 4.647 4.350 -0.000 0.000 0.279 124 E C -2.362 174.242 176.600 0.006 0.000 0.989 124 E CA -2.012 54.395 56.400 0.012 0.000 0.798 124 E CB 0.507 30.208 29.700 0.002 0.000 1.086 124 E HN 0.363 nan 8.360 nan 0.000 0.399 125 P HA -0.194 nan 4.420 nan 0.000 0.100 125 P C -0.699 176.595 177.300 -0.009 0.000 0.856 125 P CA 0.992 64.092 63.100 0.000 0.000 1.048 125 P CB -0.238 31.464 31.700 0.002 0.000 1.594 126 K N 0.842 121.236 120.400 -0.010 0.000 2.288 126 K HA 0.380 4.700 4.320 -0.000 0.000 0.234 126 K C 0.874 177.463 176.600 -0.018 0.000 1.037 126 K CA -1.346 54.932 56.287 -0.015 0.000 0.914 126 K CB 0.787 33.278 32.500 -0.015 0.000 1.197 126 K HN 0.107 nan 8.250 nan 0.000 0.471 127 L N 2.335 123.546 121.223 -0.020 0.000 7.375 127 L HA -0.183 4.157 4.340 -0.000 0.000 0.332 127 L C 0.606 177.471 176.870 -0.009 0.000 1.757 127 L CA 0.506 55.334 54.840 -0.019 0.000 0.694 127 L CB -2.501 39.551 42.059 -0.013 0.000 1.435 127 L HN 0.901 nan 8.230 nan 0.000 0.259 128 G N 1.217 110.007 108.800 -0.018 0.000 3.379 128 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.653 128 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.653 128 G C -0.509 174.415 174.900 0.040 0.000 0.872 128 G CA -0.677 44.436 45.100 0.021 0.000 0.754 128 G HN 0.592 nan 8.290 nan 0.000 0.467 129 N N 0.008 118.740 118.700 0.054 0.000 2.525 129 N HA 0.662 5.402 4.740 -0.000 0.000 0.270 129 N C 0.302 175.875 175.510 0.105 0.000 1.321 129 N CA -0.115 52.972 53.050 0.061 0.000 0.797 129 N CB 1.987 40.492 38.487 0.030 0.000 1.529 129 N HN 1.197 nan 8.380 nan 0.000 0.491 130 A N 1.452 124.357 122.820 0.141 0.000 3.074 130 A HA 0.307 4.627 4.320 -0.000 0.000 0.251 130 A C 0.301 178.007 177.584 0.204 0.000 1.695 130 A CA -0.196 52.001 52.037 0.266 0.000 1.343 130 A CB -1.319 17.858 19.000 0.295 0.000 1.078 130 A HN 0.462 nan 8.150 nan 0.000 0.644 131 L N -2.368 118.838 121.223 -0.029 0.000 2.331 131 L HA 0.745 5.085 4.340 -0.000 0.000 0.275 131 L C -2.456 174.027 176.870 -0.644 0.000 1.022 131 L CA -2.429 52.197 54.840 -0.357 0.000 0.812 131 L CB 1.465 43.431 42.059 -0.155 0.000 1.257 131 L HN 0.033 nan 8.230 nan 0.000 0.435 132 P HA 0.027 nan 4.420 nan 0.000 0.327 132 P C 0.216 177.291 177.300 -0.375 0.000 1.342 132 P CA -0.219 62.394 63.100 -0.812 0.000 0.761 132 P CB 1.185 32.325 31.700 -0.932 0.000 1.675 133 L N -0.988 120.072 121.223 -0.273 0.000 2.526 133 L HA 0.124 4.464 4.340 -0.000 0.000 0.210 133 L C 2.913 179.767 176.870 -0.026 0.000 1.048 133 L CA 0.967 55.743 54.840 -0.107 0.000 0.852 133 L CB -1.065 40.968 42.059 -0.043 0.000 1.128 133 L HN 0.311 nan 8.230 nan 0.000 0.482 134 R N 0.063 120.559 120.500 -0.006 0.000 2.080 134 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 134 R C 2.173 178.640 176.300 0.278 0.000 1.137 134 R CA 1.680 57.869 56.100 0.149 0.000 0.943 134 R CB -1.276 29.155 30.300 0.219 0.000 0.846 134 R HN 0.181 nan 8.270 nan 0.000 0.431 135 F N 1.904 121.829 119.950 -0.041 0.000 2.481 135 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 135 F C 0.564 176.340 175.800 -0.041 0.000 1.095 135 F CA -0.438 57.535 58.000 -0.044 0.000 1.465 135 F CB -0.036 38.924 39.000 -0.066 0.000 1.098 135 F HN -0.120 nan 8.300 nan 0.000 0.585 136 V N 1.239 121.238 119.914 0.143 0.000 2.465 136 V HA 0.150 4.270 4.120 -0.000 0.000 0.279 136 V C -1.698 174.427 176.094 0.051 0.000 1.045 136 V CA -1.846 60.493 62.300 0.065 0.000 0.938 136 V CB 0.901 32.736 31.823 0.019 0.000 0.986 136 V HN -0.165 nan 8.190 nan 0.000 0.467 137 P HA 0.095 nan 4.420 nan 0.000 0.272 137 P C -0.451 176.862 177.300 0.021 0.000 1.248 137 P CA -0.127 62.988 63.100 0.024 0.000 0.799 137 P CB 0.339 32.047 31.700 0.014 0.000 0.997 138 V N -0.153 119.772 119.914 0.018 0.000 2.953 138 V HA 0.363 4.483 4.120 -0.000 0.000 0.304 138 V C 1.582 177.683 176.094 0.012 0.000 1.073 138 V CA 0.447 62.757 62.300 0.017 0.000 1.064 138 V CB 0.090 31.923 31.823 0.016 0.000 1.047 138 V HN 0.952 nan 8.190 nan 0.000 0.478 139 G N 2.473 111.280 108.800 0.012 0.000 2.380 139 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.298 139 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.298 139 G C 0.486 175.388 174.900 0.003 0.000 0.989 139 G CA 0.378 45.483 45.100 0.008 0.000 0.836 139 G HN 1.609 nan 8.290 nan 0.000 0.511 140 A N 0.328 123.150 122.820 0.003 0.000 2.990 140 A HA 0.577 4.897 4.320 -0.000 0.000 0.282 140 A C 1.191 178.768 177.584 -0.011 0.000 1.688 140 A CA 0.219 52.254 52.037 -0.004 0.000 1.391 140 A CB -0.458 18.542 19.000 -0.000 0.000 1.112 140 A HN 1.883 nan 8.150 nan 0.000 0.588 141 V N 1.321 121.225 119.914 -0.016 0.000 2.832 141 V HA 0.272 4.392 4.120 -0.000 0.000 0.299 141 V C 0.510 176.572 176.094 -0.054 0.000 1.201 141 V CA 0.633 62.918 62.300 -0.025 0.000 1.325 141 V CB -1.034 30.772 31.823 -0.028 0.000 0.871 141 V HN 1.326 nan 8.190 nan 0.000 0.509 142 V N 1.951 121.838 119.914 -0.045 0.000 3.076 142 V HA 0.900 5.020 4.120 -0.000 0.000 0.311 142 V C -0.411 175.696 176.094 0.022 0.000 1.461 142 V CA -0.186 62.066 62.300 -0.080 0.000 1.029 142 V CB 1.491 33.311 31.823 -0.006 0.000 1.061 142 V HN 1.588 nan 8.190 nan 0.000 0.474 143 H N -2.815 116.279 119.070 0.041 0.000 3.012 143 H HA 0.626 5.182 4.556 -0.000 0.000 0.258 143 H C 0.600 175.972 175.328 0.073 0.000 1.530 143 H CA -0.646 55.431 56.048 0.049 0.000 1.187 143 H CB 0.913 30.704 29.762 0.048 0.000 1.907 143 H HN 2.328 nan 8.280 nan 0.000 0.695 144 A N -0.191 122.677 122.820 0.080 0.000 2.822 144 A HA -0.257 4.063 4.320 -0.000 0.000 0.279 144 A C 0.751 178.420 177.584 0.140 0.000 1.356 144 A CA 1.230 53.297 52.037 0.050 0.000 0.961 144 A CB -2.269 16.739 19.000 0.013 0.000 0.977 144 A HN 0.772 nan 8.150 nan 0.000 0.650 145 L N -0.498 120.806 121.223 0.135 0.000 2.342 145 L HA 0.351 4.691 4.340 -0.000 0.000 0.258 145 L C 0.721 177.633 176.870 0.071 0.000 1.284 145 L CA 1.964 56.866 54.840 0.103 0.000 0.811 145 L CB 0.158 42.263 42.059 0.077 0.000 1.070 145 L HN 0.590 nan 8.230 nan 0.000 0.625 146 E N -0.636 119.593 120.200 0.048 0.000 2.445 146 E HA 0.355 4.705 4.350 -0.000 0.000 0.273 146 E C -0.394 176.204 176.600 -0.004 0.000 0.961 146 E CA -0.715 55.698 56.400 0.022 0.000 0.807 146 E CB 1.215 30.936 29.700 0.036 0.000 1.362 146 E HN 0.662 nan 8.360 nan 0.000 0.453 147 L N 0.955 122.168 121.223 -0.016 0.000 2.993 147 L HA 0.383 4.723 4.340 -0.000 0.000 0.264 147 L C -0.790 176.072 176.870 -0.014 0.000 1.154 147 L CA 0.163 54.989 54.840 -0.023 0.000 0.972 147 L CB 1.641 43.682 42.059 -0.029 0.000 1.373 147 L HN 0.224 nan 8.230 nan 0.000 0.564 148 V N 0.459 120.366 119.914 -0.011 0.000 2.697 148 V HA 0.239 4.359 4.120 -0.000 0.000 0.296 148 V C -2.446 173.646 176.094 -0.004 0.000 1.140 148 V CA -1.171 61.135 62.300 0.010 0.000 0.921 148 V CB 2.278 34.114 31.823 0.022 0.000 1.036 148 V HN -0.067 nan 8.190 nan 0.000 0.438 149 P HA 0.028 nan 4.420 nan 0.000 0.251 149 P C 0.818 178.106 177.300 -0.019 0.000 1.116 149 P CA 2.479 65.568 63.100 -0.017 0.000 0.776 149 P CB -0.118 31.604 31.700 0.038 0.000 0.701 150 G N 3.462 112.228 108.800 -0.057 0.000 2.512 150 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.254 150 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.254 150 G C 0.348 175.226 174.900 -0.035 0.000 1.199 150 G CA 0.326 45.380 45.100 -0.076 0.000 0.941 150 G HN 0.678 nan 8.290 nan 0.000 0.569 151 K N -0.382 120.005 120.400 -0.022 0.000 3.048 151 K HA -0.094 4.226 4.320 -0.000 0.000 0.274 151 K C 1.418 178.018 176.600 -0.000 0.000 1.098 151 K CA 1.776 58.058 56.287 -0.009 0.000 0.807 151 K CB -1.494 31.000 32.500 -0.010 0.000 1.217 151 K HN 2.787 nan 8.250 nan 0.000 0.477 152 G N -0.857 107.955 108.800 0.020 0.000 2.750 152 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.333 152 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.333 152 G C 0.320 175.257 174.900 0.062 0.000 1.363 152 G CA 0.462 45.614 45.100 0.087 0.000 0.919 152 G HN 0.992 nan 8.290 nan 0.000 0.559 153 A N -1.633 121.273 122.820 0.143 0.000 2.377 153 A HA 0.519 4.839 4.320 -0.000 0.000 0.274 153 A C 1.152 178.664 177.584 -0.121 0.000 1.178 153 A CA 2.051 54.117 52.037 0.049 0.000 0.836 153 A CB 0.301 19.415 19.000 0.189 0.000 1.111 153 A HN 1.612 nan 8.150 nan 0.000 0.517 154 Q N -2.432 117.298 119.800 -0.116 0.000 1.300 154 Q HA 0.198 4.538 4.340 -0.000 0.000 0.127 154 Q C -1.373 174.577 176.000 -0.082 0.000 0.744 154 Q CA -0.006 55.717 55.803 -0.134 0.000 0.613 154 Q CB -0.100 28.581 28.738 -0.096 0.000 1.105 154 Q HN 0.645 nan 8.270 nan 0.000 0.320 155 L N -0.683 120.511 121.223 -0.048 0.000 2.409 155 L HA 0.798 5.138 4.340 -0.000 0.000 0.255 155 L C -0.057 176.815 176.870 0.003 0.000 1.027 155 L CA -0.890 53.938 54.840 -0.020 0.000 0.834 155 L CB 1.560 43.617 42.059 -0.004 0.000 1.426 155 L HN 0.001 nan 8.230 nan 0.000 0.411 156 A N 1.370 124.198 122.820 0.014 0.000 2.253 156 A HA -0.225 4.095 4.320 -0.000 0.000 0.278 156 A C 0.402 178.005 177.584 0.033 0.000 1.381 156 A CA 1.476 53.536 52.037 0.039 0.000 0.771 156 A CB -1.405 17.642 19.000 0.078 0.000 1.092 156 A HN 0.720 nan 8.150 nan 0.000 0.360 157 R N -0.307 120.190 120.500 -0.006 0.000 2.748 157 R HA 0.574 4.914 4.340 -0.000 0.000 0.283 157 R C -0.453 175.841 176.300 -0.009 0.000 1.507 157 R CA 0.371 56.457 56.100 -0.023 0.000 1.666 157 R CB 0.175 30.466 30.300 -0.015 0.000 1.237 157 R HN 0.837 nan 8.270 nan 0.000 0.633 158 S N -0.601 115.096 115.700 -0.006 0.000 2.604 158 S HA 0.611 5.081 4.470 -0.000 0.000 0.296 158 S C 0.355 174.933 174.600 -0.037 0.000 1.097 158 S CA -0.624 57.567 58.200 -0.014 0.000 0.883 158 S CB 1.398 64.589 63.200 -0.016 0.000 1.081 158 S HN 0.812 nan 8.310 nan 0.000 0.448 159 A N 2.055 124.827 122.820 -0.079 0.000 1.738 159 A HA 0.083 4.403 4.320 -0.000 0.000 0.336 159 A C 1.385 178.929 177.584 -0.067 0.000 1.830 159 A CA 1.498 53.435 52.037 -0.167 0.000 1.071 159 A CB -1.725 17.151 19.000 -0.207 0.000 1.468 159 A HN 2.785 nan 8.150 nan 0.000 0.710 160 G N -1.555 107.229 108.800 -0.026 0.000 5.473 160 G HA2 0.547 4.507 3.960 -0.000 0.000 0.206 160 G HA3 0.547 4.507 3.960 -0.000 0.000 0.206 160 G C 0.029 174.952 174.900 0.038 0.000 0.904 160 G CA 1.048 46.164 45.100 0.027 0.000 0.697 160 G HN 1.838 nan 8.290 nan 0.000 0.279 161 T N -0.100 114.477 114.554 0.038 0.000 2.888 161 T HA 0.467 4.817 4.350 -0.000 0.000 0.301 161 T C 0.613 175.358 174.700 0.074 0.000 1.001 161 T CA 0.358 62.482 62.100 0.041 0.000 1.147 161 T CB 1.462 70.348 68.868 0.029 0.000 0.931 161 T HN 0.791 nan 8.240 nan 0.000 0.541 162 S N 2.423 118.152 115.700 0.049 0.000 2.532 162 S HA 0.407 4.877 4.470 -0.000 0.000 0.318 162 S C -0.102 174.521 174.600 0.037 0.000 1.083 162 S CA -1.008 57.218 58.200 0.044 0.000 1.131 162 S CB 0.862 64.074 63.200 0.020 0.000 0.973 162 S HN 0.916 nan 8.310 nan 0.000 0.468 163 V N 4.022 123.967 119.914 0.052 0.000 2.508 163 V HA 0.288 4.408 4.120 -0.000 0.000 0.281 163 V C 0.106 176.215 176.094 0.025 0.000 1.041 163 V CA -0.048 62.276 62.300 0.040 0.000 1.016 163 V CB 0.970 32.824 31.823 0.052 0.000 0.984 163 V HN 1.016 nan 8.190 nan 0.000 0.478 164 Q N 5.056 124.868 119.800 0.019 0.000 2.230 164 Q HA 0.580 4.920 4.340 -0.000 0.000 0.253 164 Q C -0.807 175.203 176.000 0.016 0.000 0.919 164 Q CA -0.687 55.124 55.803 0.013 0.000 0.908 164 Q CB 1.911 30.655 28.738 0.011 0.000 1.245 164 Q HN 0.735 nan 8.270 nan 0.000 0.437 165 V N 2.527 122.450 119.914 0.015 0.000 3.369 165 V HA 0.511 4.631 4.120 -0.000 0.000 0.309 165 V C -0.221 175.885 176.094 0.020 0.000 1.069 165 V CA -0.502 61.810 62.300 0.020 0.000 1.042 165 V CB 1.629 33.464 31.823 0.021 0.000 1.192 165 V HN 0.962 nan 8.190 nan 0.000 0.447 166 Q N -1.141 118.674 119.800 0.025 0.000 2.900 166 Q HA 0.432 4.772 4.340 -0.000 0.000 0.297 166 Q C -0.211 175.809 176.000 0.033 0.000 0.889 166 Q CA -0.463 55.355 55.803 0.025 0.000 0.777 166 Q CB 1.440 30.192 28.738 0.022 0.000 1.518 166 Q HN 1.254 nan 8.270 nan 0.000 0.430 167 G N 1.620 110.439 108.800 0.032 0.000 2.940 167 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.275 167 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.275 167 G C -0.455 174.475 174.900 0.051 0.000 0.350 167 G CA 0.674 45.797 45.100 0.038 0.000 1.186 167 G HN 0.473 nan 8.290 nan 0.000 0.207 168 K N 1.062 121.493 120.400 0.051 0.000 2.118 168 K HA 0.557 4.877 4.320 -0.000 0.000 0.267 168 K C -0.051 176.588 176.600 0.065 0.000 0.991 168 K CA -0.604 55.721 56.287 0.064 0.000 0.916 168 K CB 0.937 33.472 32.500 0.058 0.000 1.041 168 K HN 0.580 nan 8.250 nan 0.000 0.455 169 E N 3.120 123.369 120.200 0.082 0.000 2.378 169 E HA 0.090 4.440 4.350 -0.000 0.000 0.282 169 E C -0.548 176.076 176.600 0.040 0.000 0.910 169 E CA -0.102 56.341 56.400 0.071 0.000 0.816 169 E CB 1.052 30.813 29.700 0.102 0.000 1.359 169 E HN 0.838 nan 8.360 nan 0.000 0.397 170 S N 4.120 119.821 115.700 0.002 0.000 2.859 170 S HA -0.312 4.158 4.470 -0.000 0.000 0.245 170 S C 0.660 175.216 174.600 -0.073 0.000 1.352 170 S CA 2.527 60.695 58.200 -0.053 0.000 2.857 170 S CB -0.977 62.160 63.200 -0.106 0.000 1.421 170 S HN 0.830 nan 8.310 nan 0.000 0.495 171 D N -1.744 118.588 120.400 -0.113 0.000 2.006 171 D HA 0.214 4.854 4.640 -0.000 0.000 0.470 171 D C 0.234 176.583 176.300 0.081 0.000 0.943 171 D CA 0.120 54.075 54.000 -0.076 0.000 0.970 171 D CB -0.018 40.632 40.800 -0.250 0.000 1.599 171 D HN 0.579 nan 8.370 nan 0.000 0.516 172 Y N 1.399 121.755 120.300 0.094 0.000 2.296 172 Y HA 0.306 4.856 4.550 -0.000 0.000 0.343 172 Y C 1.012 176.957 175.900 0.075 0.000 1.292 172 Y CA -0.498 57.668 58.100 0.110 0.000 1.490 172 Y CB 1.015 39.518 38.460 0.071 0.000 1.359 172 Y HN -0.349 nan 8.280 nan 0.000 0.599 173 V N 1.526 121.593 119.914 0.254 0.000 3.139 173 V HA 0.403 4.523 4.120 -0.000 0.000 0.310 173 V C -0.819 175.332 176.094 0.095 0.000 1.260 173 V CA -1.023 61.359 62.300 0.137 0.000 1.064 173 V CB 2.234 34.117 31.823 0.101 0.000 1.160 173 V HN 0.384 nan 8.190 nan 0.000 0.470 174 I N 2.391 122.998 120.570 0.063 0.000 2.468 174 I HA 0.548 4.718 4.170 -0.000 0.000 0.284 174 I C -0.542 175.592 176.117 0.030 0.000 1.038 174 I CA -0.364 60.961 61.300 0.042 0.000 1.083 174 I CB 1.405 39.429 38.000 0.039 0.000 1.223 174 I HN 0.487 nan 8.210 nan 0.000 0.443 175 V N 4.026 123.952 119.914 0.020 0.000 2.914 175 V HA 0.659 4.779 4.120 -0.000 0.000 0.314 175 V C -0.036 176.065 176.094 0.011 0.000 1.084 175 V CA -1.114 61.196 62.300 0.016 0.000 0.963 175 V CB 2.552 34.385 31.823 0.016 0.000 1.025 175 V HN 0.767 nan 8.190 nan 0.000 0.432 176 R N 2.887 123.394 120.500 0.012 0.000 2.346 176 R HA 0.549 4.889 4.340 -0.000 0.000 0.309 176 R C -1.001 175.306 176.300 0.011 0.000 1.119 176 R CA -0.560 55.546 56.100 0.010 0.000 1.112 176 R CB 0.323 30.629 30.300 0.011 0.000 1.132 176 R HN 0.862 nan 8.270 nan 0.000 0.538 177 L N 6.352 127.580 121.223 0.007 0.000 2.426 177 L HA 0.201 4.541 4.340 -0.000 0.000 0.271 177 L C -0.884 175.991 176.870 0.008 0.000 1.169 177 L CA -1.755 53.090 54.840 0.008 0.000 0.836 177 L CB 0.771 42.831 42.059 0.001 0.000 1.112 177 L HN 0.422 nan 8.230 nan 0.000 0.465 178 P HA -0.326 nan 4.420 nan 0.000 0.225 178 P C 1.426 178.729 177.300 0.005 0.000 1.154 178 P CA 2.146 65.251 63.100 0.008 0.000 0.885 178 P CB -0.056 31.649 31.700 0.008 0.000 0.785 179 S N -1.014 114.688 115.700 0.003 0.000 2.387 179 S HA -0.037 4.433 4.470 -0.000 0.000 0.230 179 S C 1.678 176.280 174.600 0.003 0.000 1.035 179 S CA 1.318 59.520 58.200 0.002 0.000 1.014 179 S CB -1.660 61.540 63.200 -0.000 0.000 0.836 179 S HN 0.489 nan 8.310 nan 0.000 0.466 180 G N 0.888 109.690 108.800 0.004 0.000 2.309 180 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.183 180 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.183 180 G C -0.456 174.446 174.900 0.003 0.000 1.063 180 G CA 0.031 45.133 45.100 0.004 0.000 0.768 180 G HN 0.779 nan 8.290 nan 0.000 0.490 181 E N -0.408 119.793 120.200 0.002 0.000 2.299 181 E HA 0.746 5.096 4.350 -0.000 0.000 0.265 181 E C -0.513 176.087 176.600 0.000 0.000 0.911 181 E CA -1.221 55.179 56.400 -0.000 0.000 0.789 181 E CB 1.314 31.012 29.700 -0.003 0.000 1.246 181 E HN 0.211 nan 8.360 nan 0.000 0.427 182 L N 3.622 124.844 121.223 -0.001 0.000 2.353 182 L HA 0.499 4.839 4.340 -0.000 0.000 0.270 182 L C -0.026 176.839 176.870 -0.008 0.000 1.003 182 L CA -0.709 54.130 54.840 -0.000 0.000 0.862 182 L CB 1.150 43.212 42.059 0.004 0.000 1.221 182 L HN 0.342 nan 8.230 nan 0.000 0.430 183 R N 2.968 123.460 120.500 -0.014 0.000 2.604 183 R HA 0.533 4.873 4.340 -0.000 0.000 0.287 183 R C -0.671 175.604 176.300 -0.042 0.000 0.970 183 R CA -0.712 55.368 56.100 -0.033 0.000 0.946 183 R CB 2.208 32.485 30.300 -0.038 0.000 1.127 183 R HN 0.571 nan 8.270 nan 0.000 0.473 184 R N 1.176 121.625 120.500 -0.085 0.000 2.500 184 R HA 0.616 4.956 4.340 -0.000 0.000 0.277 184 R C -0.930 175.237 176.300 -0.223 0.000 1.026 184 R CA -0.584 55.445 56.100 -0.118 0.000 1.058 184 R CB 1.064 31.268 30.300 -0.159 0.000 1.078 184 R HN 0.344 nan 8.270 nan 0.000 0.509 185 V N 2.650 122.463 119.914 -0.167 0.000 3.174 185 V HA 0.167 4.287 4.120 -0.000 0.000 0.280 185 V C -0.938 175.341 176.094 0.308 0.000 1.554 185 V CA -1.096 61.153 62.300 -0.086 0.000 1.016 185 V CB 1.796 33.609 31.823 -0.018 0.000 1.197 185 V HN 0.998 nan 8.190 nan 0.000 0.453 186 H N 0.469 119.773 119.070 0.390 0.000 2.630 186 H HA 0.528 5.084 4.556 -0.000 0.000 0.343 186 H C 1.190 176.615 175.328 0.162 0.000 1.232 186 H CA -0.205 56.076 56.048 0.388 0.000 1.294 186 H CB 1.571 31.536 29.762 0.338 0.000 1.746 186 H HN 0.642 nan 8.280 nan 0.000 0.593 187 S N -0.100 115.657 115.700 0.095 0.000 2.419 187 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 187 S C 1.065 175.578 174.600 -0.145 0.000 1.019 187 S CA 1.259 59.431 58.200 -0.047 0.000 0.982 187 S CB -0.661 62.526 63.200 -0.023 0.000 0.789 187 S HN 0.729 nan 8.310 nan 0.000 0.490 188 E N 0.326 120.400 120.200 -0.211 0.000 2.526 188 E HA -0.024 4.326 4.350 -0.000 0.000 0.205 188 E C -0.537 175.991 176.600 -0.121 0.000 1.104 188 E CA 0.127 56.445 56.400 -0.136 0.000 0.899 188 E CB -0.491 29.190 29.700 -0.032 0.000 0.838 188 E HN 0.544 nan 8.360 nan 0.000 0.564 189 C N 1.037 120.248 119.300 -0.148 0.000 2.335 189 C HA 0.317 4.777 4.460 -0.000 0.000 0.318 189 C C 0.467 175.518 174.990 0.102 0.000 1.150 189 C CA -1.324 57.681 59.018 -0.023 0.000 1.466 189 C CB -1.102 26.573 27.740 -0.109 0.000 2.024 189 C HN 0.282 nan 8.230 nan 0.000 0.429 190 Y N 1.541 121.795 120.300 -0.077 0.000 2.117 190 Y HA 0.302 4.852 4.550 -0.000 0.000 0.380 190 Y C 1.108 177.003 175.900 -0.007 0.000 1.241 190 Y CA 0.696 58.768 58.100 -0.046 0.000 1.732 190 Y CB 0.386 38.834 38.460 -0.020 0.000 1.453 190 Y HN 0.791 nan 8.280 nan 0.000 0.740 191 A N -0.417 122.515 122.820 0.187 0.000 2.550 191 A HA 0.486 4.806 4.320 -0.000 0.000 0.295 191 A C -1.368 176.308 177.584 0.154 0.000 1.001 191 A CA -0.821 51.305 52.037 0.149 0.000 0.660 191 A CB 0.631 19.683 19.000 0.088 0.000 1.308 191 A HN 0.429 nan 8.150 nan 0.000 0.426 192 T N 2.488 117.174 114.554 0.221 0.000 2.797 192 T HA 0.496 4.846 4.350 -0.000 0.000 0.279 192 T C 0.516 175.244 174.700 0.046 0.000 0.991 192 T CA -0.429 61.797 62.100 0.210 0.000 0.979 192 T CB 0.556 69.654 68.868 0.383 0.000 0.943 192 T HN 0.525 nan 8.240 nan 0.000 0.444 193 I N 2.845 123.397 120.570 -0.029 0.000 3.055 193 I HA 0.058 4.228 4.170 -0.000 0.000 0.308 193 I C 1.625 177.568 176.117 -0.291 0.000 1.224 193 I CA 1.190 62.425 61.300 -0.109 0.000 1.443 193 I CB -1.175 36.786 38.000 -0.064 0.000 1.318 193 I HN 1.017 nan 8.210 nan 0.000 0.577 194 G N 4.210 112.876 108.800 -0.224 0.000 2.774 194 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.279 194 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.279 194 G C 0.027 174.661 174.900 -0.444 0.000 1.372 194 G CA 0.016 44.966 45.100 -0.250 0.000 0.913 194 G HN 1.195 nan 8.290 nan 0.000 0.562 195 A N -1.548 121.145 122.820 -0.212 0.000 2.274 195 A HA 0.903 5.223 4.320 -0.000 0.000 0.297 195 A C 1.155 178.801 177.584 0.103 0.000 1.191 195 A CA 0.567 52.580 52.037 -0.039 0.000 0.889 195 A CB 0.654 19.670 19.000 0.027 0.000 1.294 195 A HN 1.989 nan 8.150 nan 0.000 0.506 196 V N -2.385 117.686 119.914 0.261 0.000 6.042 196 V HA 0.857 4.977 4.120 -0.000 0.000 0.274 196 V C 1.353 177.512 176.094 0.108 0.000 1.560 196 V CA 0.324 62.755 62.300 0.219 0.000 0.633 196 V CB 0.037 31.963 31.823 0.172 0.000 1.429 196 V HN 1.571 nan 8.190 nan 0.000 0.386 197 G N -1.163 107.685 108.800 0.080 0.000 4.386 197 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.183 197 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.183 197 G C 0.360 175.296 174.900 0.058 0.000 1.226 197 G CA 0.682 45.817 45.100 0.058 0.000 0.926 197 G HN 0.867 nan 8.290 nan 0.000 0.306 198 N N 0.211 118.974 118.700 0.105 0.000 2.644 198 N HA -0.113 4.627 4.740 -0.000 0.000 0.248 198 N C 1.229 176.850 175.510 0.184 0.000 1.150 198 N CA 2.382 55.537 53.050 0.176 0.000 0.727 198 N CB -0.868 37.688 38.487 0.116 0.000 1.091 198 N HN 2.093 nan 8.380 nan 0.000 0.556 199 A N -1.175 121.716 122.820 0.118 0.000 3.413 199 A HA -0.256 4.064 4.320 -0.000 0.000 0.268 199 A C 0.360 177.989 177.584 0.075 0.000 1.128 199 A CA 2.687 54.781 52.037 0.096 0.000 1.062 199 A CB -2.380 16.689 19.000 0.114 0.000 1.121 199 A HN 2.123 nan 8.150 nan 0.000 0.895 200 E N -1.143 119.080 120.200 0.038 0.000 7.516 200 E HA -0.196 4.154 4.350 -0.000 0.000 0.417 200 E C -0.506 176.148 176.600 0.090 0.000 0.487 200 E CA 1.675 58.061 56.400 -0.023 0.000 0.890 200 E CB -2.382 27.317 29.700 -0.001 0.000 0.951 200 E HN 1.075 nan 8.360 nan 0.000 0.265 201 H N 3.852 122.955 119.070 0.055 0.000 3.362 201 H HA 0.136 4.692 4.556 -0.000 0.000 0.248 201 H C 0.815 176.168 175.328 0.043 0.000 1.276 201 H CA 0.135 56.216 56.048 0.055 0.000 1.520 201 H CB 0.722 30.513 29.762 0.048 0.000 1.624 201 H HN 0.531 nan 8.280 nan 0.000 0.502 202 K N 2.394 122.888 120.400 0.157 0.000 2.831 202 K HA -0.050 4.270 4.320 -0.000 0.000 0.251 202 K C 1.604 178.250 176.600 0.076 0.000 1.221 202 K CA 0.588 56.931 56.287 0.093 0.000 0.976 202 K CB -0.380 32.160 32.500 0.068 0.000 1.745 202 K HN 0.477 nan 8.250 nan 0.000 0.414 203 N N 0.950 119.690 118.700 0.065 0.000 2.659 203 N HA -0.132 4.608 4.740 -0.000 0.000 0.194 203 N C -0.114 175.427 175.510 0.050 0.000 1.140 203 N CA 0.719 53.798 53.050 0.049 0.000 0.936 203 N CB -0.583 37.928 38.487 0.041 0.000 0.970 203 N HN 0.335 nan 8.380 nan 0.000 0.449 204 I N 1.026 121.636 120.570 0.066 0.000 2.533 204 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 204 I C 0.834 176.980 176.117 0.048 0.000 1.109 204 I CA -0.243 61.091 61.300 0.056 0.000 1.412 204 I CB 1.027 39.063 38.000 0.061 0.000 1.396 204 I HN 0.147 nan 8.210 nan 0.000 0.543 205 V N 4.409 124.345 119.914 0.036 0.000 3.411 205 V HA 0.270 4.390 4.120 -0.000 0.000 0.287 205 V C 1.076 177.180 176.094 0.017 0.000 1.543 205 V CA -0.087 62.228 62.300 0.025 0.000 1.028 205 V CB 0.136 31.971 31.823 0.020 0.000 0.840 205 V HN 0.919 nan 8.190 nan 0.000 0.435 206 L N -0.128 121.112 121.223 0.029 0.000 2.848 206 L HA -0.233 4.107 4.340 -0.000 0.000 0.400 206 L C 1.768 178.648 176.870 0.017 0.000 2.308 206 L CA 1.829 56.686 54.840 0.028 0.000 2.916 206 L CB -1.929 40.131 42.059 0.001 0.000 1.824 206 L HN 1.075 nan 8.230 nan 0.000 0.807 207 G N -0.968 107.830 108.800 -0.003 0.000 3.299 207 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.251 207 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.251 207 G C -0.284 174.590 174.900 -0.042 0.000 1.741 207 G CA 0.269 45.362 45.100 -0.012 0.000 1.151 207 G HN 0.205 nan 8.290 nan 0.000 0.561 208 K N 1.529 121.885 120.400 -0.074 0.000 2.156 208 K HA 0.779 5.099 4.320 -0.000 0.000 0.250 208 K C 0.671 177.180 176.600 -0.152 0.000 0.955 208 K CA 0.075 56.300 56.287 -0.103 0.000 0.855 208 K CB 1.538 33.972 32.500 -0.110 0.000 1.101 208 K HN 1.145 nan 8.250 nan 0.000 0.434 209 A N 0.196 122.934 122.820 -0.138 0.000 2.547 209 A HA 0.366 4.686 4.320 -0.000 0.000 0.233 209 A C 1.232 178.667 177.584 -0.248 0.000 1.067 209 A CA 1.476 53.419 52.037 -0.156 0.000 0.763 209 A CB -0.536 18.391 19.000 -0.122 0.000 1.007 209 A HN 0.921 nan 8.150 nan 0.000 0.506 210 G N 0.803 109.431 108.800 -0.287 0.000 2.349 210 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.213 210 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.213 210 G C 1.248 175.673 174.900 -0.792 0.000 1.044 210 G CA 0.987 45.797 45.100 -0.483 0.000 0.633 210 G HN 1.104 nan 8.290 nan 0.000 0.506 211 R N 1.766 121.868 120.500 -0.664 0.000 2.193 211 R HA 0.043 4.383 4.340 -0.000 0.000 0.229 211 R C 2.796 179.017 176.300 -0.131 0.000 1.110 211 R CA 2.551 58.283 56.100 -0.613 0.000 0.988 211 R CB -0.287 29.945 30.300 -0.113 0.000 0.871 211 R HN 0.697 nan 8.270 nan 0.000 0.458 212 S N 0.349 115.962 115.700 -0.145 0.000 2.335 212 S HA -0.092 4.378 4.470 -0.000 0.000 0.216 212 S C 1.789 176.402 174.600 0.021 0.000 1.032 212 S CA 0.441 58.622 58.200 -0.033 0.000 1.000 212 S CB -0.313 62.848 63.200 -0.066 0.000 0.928 212 S HN 0.262 nan 8.310 nan 0.000 0.434 213 R N 0.887 121.356 120.500 -0.052 0.000 2.226 213 R HA -0.060 4.280 4.340 -0.000 0.000 0.246 213 R C 1.689 178.107 176.300 0.198 0.000 1.161 213 R CA 1.088 57.202 56.100 0.023 0.000 0.997 213 R CB -1.432 28.833 30.300 -0.059 0.000 0.870 213 R HN 0.724 nan 8.270 nan 0.000 0.465 214 W N 0.824 122.140 121.300 0.027 0.000 2.662 214 W HA -0.170 4.490 4.660 -0.000 0.000 0.249 214 W C 0.432 176.972 176.519 0.035 0.000 1.251 214 W CA 0.009 57.374 57.345 0.033 0.000 1.277 214 W CB 0.191 29.656 29.460 0.008 0.000 1.140 214 W HN 0.153 nan 8.180 nan 0.000 0.645 215 L N -4.030 117.340 121.223 0.245 0.000 1.301 215 L HA 0.266 4.606 4.340 -0.000 0.000 0.088 215 L C 1.593 178.531 176.870 0.113 0.000 1.466 215 L CA 0.557 55.490 54.840 0.155 0.000 1.141 215 L CB -1.404 40.728 42.059 0.123 0.000 2.338 215 L HN -0.238 nan 8.230 nan 0.000 0.453 216 G N 0.465 109.322 108.800 0.095 0.000 2.519 216 G HA2 0.446 4.406 3.960 -0.000 0.000 0.161 216 G HA3 0.446 4.406 3.960 -0.000 0.000 0.161 216 G C -0.227 174.732 174.900 0.099 0.000 1.671 216 G CA 0.792 45.946 45.100 0.089 0.000 1.028 216 G HN 0.452 nan 8.290 nan 0.000 0.486 217 R N -2.163 118.397 120.500 0.101 0.000 3.231 217 R HA 0.101 4.441 4.340 -0.000 0.000 0.279 217 R C -0.557 175.815 176.300 0.121 0.000 0.990 217 R CA -0.530 55.637 56.100 0.112 0.000 0.879 217 R CB 0.209 30.594 30.300 0.142 0.000 1.289 217 R HN 0.520 nan 8.270 nan 0.000 0.529 218 K N 1.820 122.279 120.400 0.098 0.000 3.371 218 K HA -0.158 4.162 4.320 -0.000 0.000 0.263 218 K C -2.112 174.484 176.600 -0.006 0.000 0.829 218 K CA 0.870 57.210 56.287 0.088 0.000 0.606 218 K CB -1.362 31.253 32.500 0.192 0.000 1.552 218 K HN 0.484 nan 8.250 nan 0.000 0.465 219 P HA -0.219 nan 4.420 nan 0.000 0.255 219 P C -0.105 176.989 177.300 -0.343 0.000 1.104 219 P CA 1.145 64.126 63.100 -0.200 0.000 0.764 219 P CB -0.147 31.466 31.700 -0.144 0.000 0.682 220 H N 0.182 118.648 119.070 -1.005 0.000 3.072 220 H HA -0.207 4.349 4.556 -0.000 0.000 0.286 220 H C 0.837 175.897 175.328 -0.448 0.000 0.900 220 H CA 0.375 55.729 56.048 -1.157 0.000 1.334 220 H CB 0.266 29.639 29.762 -0.648 0.000 1.150 220 H HN 0.451 nan 8.280 nan 0.000 0.597 221 Q N 2.769 122.506 119.800 -0.104 0.000 2.290 221 Q HA 0.234 4.574 4.340 -0.000 0.000 0.259 221 Q C -0.591 175.415 176.000 0.011 0.000 0.941 221 Q CA -0.641 55.176 55.803 0.022 0.000 0.912 221 Q CB 0.790 29.601 28.738 0.122 0.000 1.244 221 Q HN 0.439 nan 8.270 nan 0.000 0.441 222 R N 2.362 122.851 120.500 -0.019 0.000 2.296 222 R HA 0.208 4.548 4.340 -0.000 0.000 0.323 222 R C 1.112 177.329 176.300 -0.137 0.000 1.067 222 R CA 0.384 56.459 56.100 -0.041 0.000 0.946 222 R CB 0.502 30.789 30.300 -0.021 0.000 0.991 222 R HN 0.947 nan 8.270 nan 0.000 0.448 223 G N 1.237 109.830 108.800 -0.346 0.000 2.657 223 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.210 223 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.210 223 G C 1.215 175.894 174.900 -0.368 0.000 1.145 223 G CA 0.951 45.508 45.100 -0.904 0.000 0.776 223 G HN 0.670 nan 8.290 nan 0.000 0.540 224 S N -0.221 115.421 115.700 -0.098 0.000 2.412 224 S HA 0.403 4.873 4.470 -0.000 0.000 0.223 224 S C 1.641 176.235 174.600 -0.009 0.000 1.048 224 S CA 0.716 58.919 58.200 0.004 0.000 0.954 224 S CB 0.073 63.269 63.200 -0.007 0.000 0.840 224 S HN 0.559 nan 8.310 nan 0.000 0.503 225 A N 1.529 124.332 122.820 -0.028 0.000 3.078 225 A HA 0.770 5.090 4.320 -0.000 0.000 0.279 225 A C -0.093 177.480 177.584 -0.018 0.000 1.594 225 A CA -0.561 51.467 52.037 -0.015 0.000 1.301 225 A CB -0.641 18.351 19.000 -0.014 0.000 1.162 225 A HN 0.634 nan 8.150 nan 0.000 0.585 226 M N 0.294 119.888 119.600 -0.010 0.000 3.528 226 M HA 0.426 4.906 4.480 -0.000 0.000 0.379 226 M C -1.362 174.955 176.300 0.028 0.000 1.684 226 M CA -0.683 54.618 55.300 0.002 0.000 0.776 226 M CB 1.462 34.049 32.600 -0.022 0.000 2.539 226 M HN 0.406 nan 8.290 nan 0.000 0.445 227 N N -0.273 118.456 118.700 0.047 0.000 2.235 227 N HA 0.361 5.101 4.740 -0.000 0.000 0.293 227 N C -2.480 173.069 175.510 0.064 0.000 1.083 227 N CA -1.219 51.861 53.050 0.049 0.000 0.801 227 N CB 2.299 40.806 38.487 0.033 0.000 1.559 227 N HN 0.153 nan 8.380 nan 0.000 0.472 228 P HA -0.257 nan 4.420 nan 0.000 0.225 228 P C 1.475 178.802 177.300 0.045 0.000 1.154 228 P CA 1.357 64.488 63.100 0.053 0.000 0.933 228 P CB 0.400 32.122 31.700 0.036 0.000 0.790 229 V N 0.516 120.451 119.914 0.034 0.000 2.231 229 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 229 V C 1.929 178.040 176.094 0.029 0.000 1.058 229 V CA 2.543 64.858 62.300 0.025 0.000 1.022 229 V CB -1.265 30.570 31.823 0.020 0.000 0.640 229 V HN 0.197 nan 8.190 nan 0.000 0.445 230 D N -1.955 118.473 120.400 0.047 0.000 2.213 230 D HA 0.033 4.673 4.640 -0.000 0.000 0.205 230 D C 0.882 177.247 176.300 0.108 0.000 0.961 230 D CA 0.878 54.912 54.000 0.057 0.000 0.853 230 D CB 0.136 40.968 40.800 0.053 0.000 0.967 230 D HN 0.715 nan 8.370 nan 0.000 0.496 231 H N -1.330 117.732 119.070 -0.015 0.000 3.038 231 H HA 0.188 4.744 4.556 -0.000 0.000 0.362 231 H C -2.250 173.061 175.328 -0.029 0.000 1.167 231 H CA -1.278 54.747 56.048 -0.038 0.000 1.197 231 H CB 2.503 32.238 29.762 -0.044 0.000 1.840 231 H HN -0.374 nan 8.280 nan 0.000 0.540 232 P HA -0.223 nan 4.420 nan 0.000 0.218 232 P C 0.546 177.980 177.300 0.223 0.000 1.152 232 P CA 1.821 64.851 63.100 -0.117 0.000 0.857 232 P CB 0.028 31.503 31.700 -0.376 0.000 0.787 233 H N -1.735 117.625 119.070 0.483 0.000 2.495 233 H HA 0.092 4.648 4.556 -0.000 0.000 0.287 233 H C 1.519 176.935 175.328 0.147 0.000 1.033 233 H CA -0.252 55.962 56.048 0.277 0.000 1.307 233 H CB -0.382 29.525 29.762 0.241 0.000 1.401 233 H HN 0.150 nan 8.280 nan 0.000 0.555 234 G N 0.333 109.305 108.800 0.288 0.000 2.855 234 G HA2 0.219 4.179 3.960 -0.000 0.000 0.248 234 G HA3 0.219 4.179 3.960 -0.000 0.000 0.248 234 G C 0.537 175.494 174.900 0.095 0.000 1.243 234 G CA 0.207 45.392 45.100 0.140 0.000 0.881 234 G HN 0.639 nan 8.290 nan 0.000 0.598 235 G N -1.803 107.033 108.800 0.060 0.000 2.782 235 G HA2 0.493 4.453 3.960 -0.000 0.000 0.228 235 G HA3 0.493 4.453 3.960 -0.000 0.000 0.228 235 G C 0.934 175.853 174.900 0.032 0.000 1.372 235 G CA 0.524 45.650 45.100 0.042 0.000 0.862 235 G HN 2.885 nan 8.290 nan 0.000 0.547 236 G N -1.230 107.584 108.800 0.023 0.000 2.785 236 G HA2 0.377 4.337 3.960 -0.000 0.000 0.218 236 G HA3 0.377 4.337 3.960 -0.000 0.000 0.218 236 G C 0.373 175.280 174.900 0.011 0.000 1.251 236 G CA 1.354 46.463 45.100 0.016 0.000 1.129 236 G HN 2.194 nan 8.290 nan 0.000 0.573 237 E N -1.410 118.795 120.200 0.008 0.000 1.624 237 E HA 0.216 4.566 4.350 -0.000 0.000 0.181 237 E C 0.867 177.469 176.600 0.002 0.000 0.783 237 E CA 1.263 57.666 56.400 0.005 0.000 1.147 237 E CB -0.779 28.924 29.700 0.005 0.000 3.415 237 E HN 1.506 nan 8.360 nan 0.000 0.588 238 G N 0.359 109.159 108.800 0.001 0.000 3.302 238 G HA2 0.445 4.405 3.960 -0.000 0.000 0.137 238 G HA3 0.445 4.405 3.960 -0.000 0.000 0.137 238 G C -0.185 174.713 174.900 -0.004 0.000 1.353 238 G CA -0.033 45.066 45.100 -0.002 0.000 0.965 238 G HN -0.001 nan 8.290 nan 0.000 0.564 239 R N -1.707 118.789 120.500 -0.007 0.000 2.774 239 R HA 0.655 4.995 4.340 -0.000 0.000 0.279 239 R C -0.695 175.595 176.300 -0.017 0.000 1.022 239 R CA 0.251 56.344 56.100 -0.012 0.000 0.855 239 R CB 1.597 31.889 30.300 -0.014 0.000 1.279 239 R HN 0.668 nan 8.270 nan 0.000 0.485 240 T N -2.098 112.439 114.554 -0.029 0.000 2.655 240 T HA 0.465 4.815 4.350 -0.000 0.000 0.229 240 T C -0.839 173.816 174.700 -0.074 0.000 2.258 240 T CA 0.301 62.378 62.100 -0.038 0.000 0.929 240 T CB 0.191 69.044 68.868 -0.024 0.000 2.374 240 T HN 0.741 nan 8.240 nan 0.000 0.338 241 G N 0.345 109.094 108.800 -0.085 0.000 3.410 241 G HA2 0.576 4.536 3.960 -0.000 0.000 0.127 241 G HA3 0.576 4.536 3.960 -0.000 0.000 0.127 241 G C 0.461 175.289 174.900 -0.119 0.000 1.332 241 G CA 1.115 46.123 45.100 -0.153 0.000 1.156 241 G HN 2.115 nan 8.290 nan 0.000 0.591 242 A N -0.289 122.497 122.820 -0.058 0.000 2.060 242 A HA 0.415 4.735 4.320 -0.000 0.000 0.267 242 A C 1.969 179.562 177.584 0.016 0.000 1.378 242 A CA 2.229 54.257 52.037 -0.014 0.000 0.733 242 A CB -1.381 17.620 19.000 0.001 0.000 1.188 242 A HN 2.804 nan 8.150 nan 0.000 0.311 243 G N 0.433 109.244 108.800 0.019 0.000 2.391 243 G HA2 0.083 4.043 3.960 -0.000 0.000 0.204 243 G HA3 0.083 4.043 3.960 -0.000 0.000 0.204 243 G C 0.289 175.237 174.900 0.080 0.000 1.012 243 G CA 0.326 45.455 45.100 0.049 0.000 0.651 243 G HN 2.307 nan 8.290 nan 0.000 0.494 244 R N -0.782 119.777 120.500 0.100 0.000 2.557 244 R HA 0.075 4.415 4.340 -0.000 0.000 0.289 244 R C 0.312 176.748 176.300 0.227 0.000 1.001 244 R CA 1.200 57.406 56.100 0.177 0.000 0.869 244 R CB -2.287 28.060 30.300 0.078 0.000 2.320 244 R HN 1.875 nan 8.270 nan 0.000 0.517 245 V N -0.882 119.248 119.914 0.361 0.000 3.155 245 V HA 0.987 5.107 4.120 -0.000 0.000 0.313 245 V C -2.036 174.050 176.094 -0.014 0.000 1.162 245 V CA -2.221 60.141 62.300 0.103 0.000 1.048 245 V CB 2.884 34.709 31.823 0.003 0.000 1.092 245 V HN 0.438 nan 8.190 nan 0.000 0.447 246 P HA 0.449 nan 4.420 nan 0.000 0.289 246 P C 0.064 177.220 177.300 -0.241 0.000 1.300 246 P CA -0.331 62.722 63.100 -0.078 0.000 0.828 246 P CB 1.782 33.468 31.700 -0.024 0.000 1.235 247 V N -2.241 117.590 119.914 -0.138 0.000 3.367 247 V HA 0.254 4.374 4.120 -0.000 0.000 0.304 247 V C 0.838 176.800 176.094 -0.219 0.000 1.131 247 V CA 0.924 63.099 62.300 -0.208 0.000 1.233 247 V CB -1.503 30.309 31.823 -0.018 0.000 1.021 247 V HN 1.276 nan 8.190 nan 0.000 0.497 248 T N 0.054 114.477 114.554 -0.218 0.000 0.541 248 T HA -0.153 4.197 4.350 -0.000 0.000 0.774 248 T C -2.138 172.456 174.700 -0.176 0.000 0.992 248 T CA 0.686 62.694 62.100 -0.154 0.000 4.077 248 T CB -2.597 66.212 68.868 -0.098 0.000 2.303 248 T HN 1.339 nan 8.240 nan 0.000 0.398 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.040 63.100 -0.100 0.000 0.800 249 P CB 0.000 31.655 31.700 -0.075 0.000 0.726