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 2x1v_1_A DATA FIRST_RESID 2 DATA SEQUENCE TEYKLVVVGA GGVGKSALTI QLIQNHFVXX XXXXXXDSYR KQVVIDGETC DATA SEQUENCE LLDILDTAXX XXXXXXXXXX XXXXEGFLCV FAINNTKSFE DIHQYREQIK DATA SEQUENCE RVKDSDDVPM VLVGNKCDLA ARTVESRQAQ DLARSYGIPY IETSAKTRQG DATA SEQUENCE VEDAFYTLVR EFR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.574 174.700 -0.211 0.000 1.109 2 T CA 0.000 62.009 62.100 -0.152 0.000 1.349 2 T CB 0.000 68.784 68.868 -0.140 0.000 0.612 3 E N -0.334 119.710 120.200 -0.260 0.000 2.267 3 E HA -0.137 4.212 4.350 -0.001 0.000 0.229 3 E C -1.114 175.368 176.600 -0.197 0.000 1.193 3 E CA 0.237 56.410 56.400 -0.379 0.000 0.695 3 E CB -1.770 27.699 29.700 -0.386 0.000 1.219 3 E HN 0.599 nan 8.360 nan 0.000 0.391 4 Y N -0.161 120.051 120.300 -0.146 0.000 2.480 4 Y HA 0.346 4.895 4.550 -0.001 0.000 0.338 4 Y C 1.682 177.552 175.900 -0.050 0.000 1.220 4 Y CA 1.282 59.342 58.100 -0.066 0.000 1.430 4 Y CB 0.751 39.199 38.460 -0.020 0.000 1.311 4 Y HN 0.237 nan 8.280 nan 0.000 0.575 5 K N 3.302 123.806 120.400 0.174 0.000 2.520 5 K HA 0.323 4.643 4.320 -0.001 0.000 0.206 5 K C 0.296 176.978 176.600 0.138 0.000 1.122 5 K CA 0.181 56.625 56.287 0.262 0.000 1.045 5 K CB -0.713 31.980 32.500 0.320 0.000 0.932 5 K HN 0.757 nan 8.250 nan 0.000 0.571 6 L N 0.992 122.272 121.223 0.095 0.000 3.954 6 L HA -0.170 4.169 4.340 -0.001 0.000 0.462 6 L C 0.030 176.987 176.870 0.146 0.000 1.195 6 L CA 0.008 54.932 54.840 0.141 0.000 0.739 6 L CB -2.256 39.964 42.059 0.268 0.000 1.599 6 L HN 0.218 nan 8.230 nan 0.000 0.838 7 V N 0.931 120.878 119.914 0.055 0.000 2.458 7 V HA -0.027 4.092 4.120 -0.001 0.000 0.287 7 V C 0.925 177.112 176.094 0.155 0.000 1.009 7 V CA 0.061 62.442 62.300 0.135 0.000 1.091 7 V CB 1.132 33.085 31.823 0.216 0.000 0.960 7 V HN 0.232 nan 8.190 nan 0.000 0.476 8 V N 6.942 126.941 119.914 0.142 0.000 2.348 8 V HA 0.437 4.557 4.120 -0.001 0.000 0.270 8 V C 0.015 176.130 176.094 0.036 0.000 1.037 8 V CA -0.316 62.036 62.300 0.086 0.000 0.872 8 V CB 1.194 33.099 31.823 0.138 0.000 1.002 8 V HN 0.757 nan 8.190 nan 0.000 0.464 9 V N 2.281 122.159 119.914 -0.059 0.000 2.638 9 V HA 1.120 5.240 4.120 -0.001 0.000 0.306 9 V C -0.023 175.819 176.094 -0.420 0.000 1.052 9 V CA -0.056 62.115 62.300 -0.215 0.000 0.885 9 V CB 1.422 33.048 31.823 -0.327 0.000 0.999 9 V HN 1.042 nan 8.190 nan 0.000 0.424 10 G N 2.065 110.708 108.800 -0.262 0.000 2.523 10 G HA2 0.773 4.732 3.960 -0.001 0.000 0.291 10 G HA3 0.773 4.732 3.960 -0.001 0.000 0.291 10 G C -0.501 174.524 174.900 0.208 0.000 1.450 10 G CA -0.346 44.724 45.100 -0.049 0.000 0.790 10 G HN 1.698 nan 8.290 nan 0.000 0.496 11 A N -0.451 122.548 122.820 0.300 0.000 2.531 11 A HA 0.565 4.885 4.320 -0.001 0.000 0.236 11 A C 1.315 178.991 177.584 0.153 0.000 1.062 11 A CA 0.806 52.979 52.037 0.227 0.000 0.760 11 A CB -0.111 19.012 19.000 0.204 0.000 0.995 11 A HN 2.204 nan 8.150 nan 0.000 0.501 12 G N 0.312 109.186 108.800 0.122 0.000 2.224 12 G HA2 0.492 4.451 3.960 -0.001 0.000 0.239 12 G HA3 0.492 4.451 3.960 -0.001 0.000 0.239 12 G C 1.246 176.199 174.900 0.088 0.000 1.240 12 G CA 0.536 45.691 45.100 0.093 0.000 0.896 12 G HN 2.422 nan 8.290 nan 0.000 0.496 13 G N 0.135 108.981 108.800 0.077 0.000 2.136 13 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.242 13 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.242 13 G C 1.107 176.056 174.900 0.081 0.000 0.989 13 G CA 0.768 45.911 45.100 0.072 0.000 0.682 13 G HN 1.903 nan 8.290 nan 0.000 0.522 14 V N -2.996 116.971 119.914 0.088 0.000 2.788 14 V HA 0.545 4.665 4.120 -0.001 0.000 0.251 14 V C 1.925 178.053 176.094 0.055 0.000 1.068 14 V CA 1.554 63.904 62.300 0.083 0.000 1.090 14 V CB -0.116 31.769 31.823 0.104 0.000 0.710 14 V HN 2.213 nan 8.190 nan 0.000 0.467 15 G N 0.290 109.127 108.800 0.062 0.000 2.157 15 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.118 15 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.118 15 G C 0.425 175.363 174.900 0.062 0.000 1.032 15 G CA 0.171 45.312 45.100 0.067 0.000 0.697 15 G HN 0.458 nan 8.290 nan 0.000 0.495 16 K N 0.397 120.834 120.400 0.061 0.000 2.057 16 K HA 0.021 4.340 4.320 -0.001 0.000 0.206 16 K C 2.547 179.202 176.600 0.092 0.000 1.050 16 K CA 1.595 57.926 56.287 0.073 0.000 0.935 16 K CB -0.171 32.370 32.500 0.069 0.000 0.715 16 K HN 0.262 nan 8.250 nan 0.000 0.439 17 S N 1.119 116.861 115.700 0.070 0.000 2.368 17 S HA -0.112 4.358 4.470 -0.001 0.000 0.224 17 S C 2.210 176.817 174.600 0.012 0.000 1.029 17 S CA 1.169 59.399 58.200 0.050 0.000 0.988 17 S CB -0.235 62.984 63.200 0.031 0.000 0.838 17 S HN 0.428 nan 8.310 nan 0.000 0.462 18 A N 1.479 124.316 122.820 0.028 0.000 1.902 18 A HA -0.017 4.303 4.320 -0.001 0.000 0.217 18 A C 2.124 179.755 177.584 0.078 0.000 1.181 18 A CA 1.169 53.237 52.037 0.052 0.000 0.623 18 A CB -0.740 18.363 19.000 0.173 0.000 0.818 18 A HN 0.435 nan 8.150 nan 0.000 0.443 19 L N -0.904 120.377 121.223 0.097 0.000 1.994 19 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 19 L C 2.864 179.813 176.870 0.133 0.000 1.071 19 L CA 1.873 56.794 54.840 0.134 0.000 0.745 19 L CB -1.069 41.089 42.059 0.166 0.000 0.892 19 L HN 0.337 nan 8.230 nan 0.000 0.431 20 T N 0.188 114.818 114.554 0.125 0.000 2.652 20 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 20 T C 1.945 176.502 174.700 -0.239 0.000 1.039 20 T CA 1.201 63.289 62.100 -0.019 0.000 1.153 20 T CB -0.138 68.764 68.868 0.057 0.000 0.863 20 T HN 0.054 nan 8.240 nan 0.000 0.428 21 I N 1.498 121.922 120.570 -0.243 0.000 2.335 21 I HA -0.137 4.033 4.170 -0.001 0.000 0.251 21 I C 2.570 178.515 176.117 -0.287 0.000 1.129 21 I CA 1.281 62.368 61.300 -0.353 0.000 1.402 21 I CB -1.299 36.475 38.000 -0.376 0.000 1.069 21 I HN 0.253 nan 8.210 nan 0.000 0.424 22 Q N 0.945 120.637 119.800 -0.180 0.000 2.096 22 Q HA -0.215 4.125 4.340 -0.001 0.000 0.204 22 Q C 2.169 178.097 176.000 -0.121 0.000 0.982 22 Q CA 1.714 57.455 55.803 -0.103 0.000 0.850 22 Q CB -0.531 28.195 28.738 -0.020 0.000 0.901 22 Q HN 0.435 nan 8.270 nan 0.000 0.422 23 L N -0.554 120.558 121.223 -0.185 0.000 1.976 23 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 23 L C 1.974 178.710 176.870 -0.224 0.000 1.071 23 L CA 1.537 56.222 54.840 -0.258 0.000 0.746 23 L CB -0.572 41.149 42.059 -0.562 0.000 0.890 23 L HN 0.285 nan 8.230 nan 0.000 0.432 24 I N -0.486 119.912 120.570 -0.287 0.000 2.133 24 I HA -0.240 3.929 4.170 -0.001 0.000 0.238 24 I C 2.316 178.351 176.117 -0.137 0.000 1.074 24 I CA 1.594 62.748 61.300 -0.244 0.000 1.342 24 I CB -1.477 36.267 38.000 -0.426 0.000 1.053 24 I HN 0.477 nan 8.210 nan 0.000 0.404 25 Q N -0.132 119.597 119.800 -0.119 0.000 2.319 25 Q HA 0.083 4.422 4.340 -0.001 0.000 0.202 25 Q C -0.167 175.943 176.000 0.184 0.000 0.896 25 Q CA -0.050 55.795 55.803 0.070 0.000 0.942 25 Q CB 0.103 28.971 28.738 0.215 0.000 1.083 25 Q HN 0.479 nan 8.270 nan 0.000 0.510 26 N N 1.071 119.797 118.700 0.044 0.000 2.708 26 N HA -0.207 4.532 4.740 -0.001 0.000 0.249 26 N C -0.974 174.625 175.510 0.149 0.000 1.097 26 N CA 1.108 54.190 53.050 0.054 0.000 0.710 26 N CB -1.263 37.245 38.487 0.035 0.000 1.032 26 N HN 0.622 nan 8.380 nan 0.000 0.551 27 H N -3.205 115.864 119.070 -0.001 0.000 2.930 27 H HA 0.479 5.036 4.556 0.001 0.000 0.371 27 H C -1.234 174.150 175.328 0.093 0.000 1.169 27 H CA -1.190 54.883 56.048 0.040 0.000 1.157 27 H CB 0.804 30.573 29.762 0.012 0.000 1.789 27 H HN 0.058 nan 8.280 nan 0.000 0.547 28 F N 4.583 124.509 119.950 -0.041 0.000 2.413 28 F HA 0.431 4.954 4.527 -0.006 0.000 0.359 28 F C -0.229 175.541 175.800 -0.050 0.000 1.122 28 F CA -0.585 57.367 58.000 -0.079 0.000 1.160 28 F CB 0.346 39.328 39.000 -0.029 0.000 1.146 28 F HN 0.630 nan 8.300 nan 0.000 0.514 39 S N 0.165 115.634 115.700 -0.386 0.000 2.600 39 S HA 0.867 5.337 4.470 -0.001 0.000 0.300 39 S C -1.223 173.007 174.600 -0.616 0.000 1.087 39 S CA -0.596 57.424 58.200 -0.300 0.000 0.965 39 S CB 1.786 64.923 63.200 -0.104 0.000 1.089 39 S HN 0.413 nan 8.310 nan 0.000 0.496 40 Y N -0.494 119.808 120.300 0.003 0.000 2.524 40 Y HA 0.650 5.200 4.550 0.001 0.000 0.347 40 Y C 0.137 176.015 175.900 -0.036 0.000 1.005 40 Y CA -0.993 57.096 58.100 -0.019 0.000 1.025 40 Y CB 2.142 40.583 38.460 -0.031 0.000 1.275 40 Y HN 0.612 nan 8.280 nan 0.000 0.460 41 R N 1.657 122.218 120.500 0.100 0.000 2.599 41 R HA 0.719 5.058 4.340 -0.001 0.000 0.295 41 R C -1.437 174.870 176.300 0.012 0.000 0.963 41 R CA -1.164 54.947 56.100 0.019 0.000 0.883 41 R CB 2.051 32.335 30.300 -0.027 0.000 1.171 41 R HN 0.470 nan 8.270 nan 0.000 0.450 42 K N 1.352 121.738 120.400 -0.023 0.000 2.589 42 K HA 0.075 4.394 4.320 -0.001 0.000 0.253 42 K C -1.572 174.994 176.600 -0.056 0.000 0.974 42 K CA -0.543 55.724 56.287 -0.034 0.000 0.835 42 K CB 1.876 34.353 32.500 -0.038 0.000 1.272 42 K HN 0.493 nan 8.250 nan 0.000 0.444 43 Q N 3.456 123.224 119.800 -0.053 0.000 2.271 43 Q HA 0.333 4.673 4.340 -0.001 0.000 0.273 43 Q C -0.456 175.504 176.000 -0.068 0.000 1.051 43 Q CA -0.265 55.499 55.803 -0.064 0.000 0.901 43 Q CB 0.446 29.153 28.738 -0.052 0.000 1.174 43 Q HN 0.460 nan 8.270 nan 0.000 0.385 44 V N 1.091 120.946 119.914 -0.098 0.000 3.074 44 V HA 0.733 4.852 4.120 -0.001 0.000 0.314 44 V C -0.710 175.294 176.094 -0.150 0.000 1.117 44 V CA -1.016 61.212 62.300 -0.121 0.000 1.014 44 V CB 2.094 33.808 31.823 -0.183 0.000 1.057 44 V HN 0.468 nan 8.190 nan 0.000 0.438 45 V N 3.215 123.037 119.914 -0.153 0.000 2.357 45 V HA 0.543 4.662 4.120 -0.001 0.000 0.284 45 V C -0.327 175.631 176.094 -0.226 0.000 1.018 45 V CA -0.161 62.053 62.300 -0.144 0.000 0.841 45 V CB 1.072 32.852 31.823 -0.071 0.000 0.991 45 V HN 0.746 nan 8.190 nan 0.000 0.437 46 I N 3.722 124.143 120.570 -0.249 0.000 2.410 46 I HA 0.419 4.589 4.170 -0.001 0.000 0.286 46 I C -0.084 175.966 176.117 -0.111 0.000 1.009 46 I CA -0.553 60.580 61.300 -0.279 0.000 1.111 46 I CB 1.511 39.260 38.000 -0.419 0.000 1.262 46 I HN 0.658 nan 8.210 nan 0.000 0.443 47 D N 4.973 125.348 120.400 -0.043 0.000 2.837 47 D HA -0.197 4.443 4.640 -0.001 0.000 0.230 47 D C 1.040 177.328 176.300 -0.019 0.000 1.152 47 D CA 1.628 55.623 54.000 -0.009 0.000 0.736 47 D CB -0.858 39.944 40.800 0.004 0.000 1.084 47 D HN 1.108 nan 8.370 nan 0.000 0.429 48 G N -0.458 108.324 108.800 -0.030 0.000 2.308 48 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.221 48 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.221 48 G C 0.158 175.035 174.900 -0.040 0.000 1.032 48 G CA 0.144 45.228 45.100 -0.027 0.000 0.623 48 G HN 0.650 nan 8.290 nan 0.000 0.506 49 E N 1.634 121.802 120.200 -0.052 0.000 2.316 49 E HA 0.468 4.817 4.350 -0.001 0.000 0.275 49 E C -0.464 176.087 176.600 -0.081 0.000 1.029 49 E CA 0.070 56.434 56.400 -0.060 0.000 0.871 49 E CB 0.377 30.041 29.700 -0.061 0.000 1.022 49 E HN 0.109 nan 8.360 nan 0.000 0.418 50 T N 5.125 119.637 114.554 -0.069 0.000 2.739 50 T HA 0.274 4.623 4.350 -0.001 0.000 0.298 50 T C -0.239 174.410 174.700 -0.085 0.000 0.929 50 T CA -0.560 61.494 62.100 -0.076 0.000 1.014 50 T CB -0.556 68.278 68.868 -0.057 0.000 0.914 50 T HN 0.563 nan 8.240 nan 0.000 0.509 51 C N 0.725 119.959 119.300 -0.109 0.000 3.044 51 C HA 0.976 5.435 4.460 -0.001 0.000 0.315 51 C C 0.005 174.922 174.990 -0.122 0.000 1.320 51 C CA -1.358 57.589 59.018 -0.118 0.000 1.582 51 C CB 0.224 27.878 27.740 -0.142 0.000 2.039 51 C HN 0.910 nan 8.230 nan 0.000 0.466 52 L N 1.192 122.339 121.223 -0.127 0.000 2.287 52 L HA 0.845 5.184 4.340 -0.001 0.000 0.287 52 L C -0.575 176.214 176.870 -0.135 0.000 1.022 52 L CA -0.447 54.321 54.840 -0.120 0.000 0.814 52 L CB 0.536 42.524 42.059 -0.117 0.000 1.217 52 L HN 0.783 nan 8.230 nan 0.000 0.420 53 L N 3.430 124.588 121.223 -0.109 0.000 2.265 53 L HA 0.497 4.836 4.340 -0.001 0.000 0.288 53 L C 0.255 177.086 176.870 -0.065 0.000 1.058 53 L CA -0.231 54.557 54.840 -0.087 0.000 0.809 53 L CB 1.371 43.394 42.059 -0.061 0.000 1.179 53 L HN 0.804 nan 8.230 nan 0.000 0.429 54 D N 5.375 125.733 120.400 -0.070 0.000 2.392 54 D HA 0.278 4.917 4.640 -0.001 0.000 0.228 54 D C -0.732 175.601 176.300 0.055 0.000 1.074 54 D CA -0.296 53.682 54.000 -0.036 0.000 0.838 54 D CB 0.822 41.542 40.800 -0.133 0.000 1.067 54 D HN 0.350 nan 8.370 nan 0.000 0.511 55 I N 4.331 124.964 120.570 0.104 0.000 2.355 55 I HA 0.159 4.328 4.170 -0.001 0.000 0.288 55 I C -0.178 176.058 176.117 0.197 0.000 0.999 55 I CA -1.064 60.341 61.300 0.174 0.000 1.163 55 I CB 1.881 39.981 38.000 0.167 0.000 1.316 55 I HN 0.252 nan 8.210 nan 0.000 0.454 56 L N 6.913 128.245 121.223 0.181 0.000 2.268 56 L HA 0.334 4.674 4.340 -0.001 0.000 0.289 56 L C -0.251 176.723 176.870 0.174 0.000 1.064 56 L CA 0.037 54.969 54.840 0.153 0.000 0.824 56 L CB 0.498 42.637 42.059 0.133 0.000 1.202 56 L HN 0.429 nan 8.230 nan 0.000 0.433 57 D N 3.259 123.771 120.400 0.188 0.000 2.336 57 D HA 0.192 4.831 4.640 -0.001 0.000 0.249 57 D C -0.132 176.241 176.300 0.122 0.000 1.213 57 D CA -0.062 54.044 54.000 0.177 0.000 0.870 57 D CB 0.776 41.712 40.800 0.228 0.000 1.076 57 D HN 0.649 nan 8.370 nan 0.000 0.483 58 T N 0.949 115.566 114.554 0.104 0.000 2.909 58 T HA 0.742 5.091 4.350 -0.001 0.000 0.289 58 T C 0.116 174.862 174.700 0.078 0.000 1.005 58 T CA -0.783 61.368 62.100 0.085 0.000 1.084 58 T CB 1.668 70.585 68.868 0.082 0.000 0.975 58 T HN 0.363 nan 8.240 nan 0.000 0.509 77 G N 0.880 109.477 108.800 -0.339 0.000 2.591 77 G HA2 0.635 4.594 3.960 -0.001 0.000 0.306 77 G HA3 0.635 4.594 3.960 -0.001 0.000 0.306 77 G C -1.371 173.155 174.900 -0.622 0.000 1.334 77 G CA -0.505 44.396 45.100 -0.331 0.000 0.981 77 G HN -0.050 nan 8.290 nan 0.000 0.491 78 F N 0.780 120.772 119.950 0.070 0.000 2.507 78 F HA 0.456 4.982 4.527 -0.001 0.000 0.328 78 F C 0.071 175.863 175.800 -0.013 0.000 1.136 78 F CA -0.791 57.222 58.000 0.021 0.000 0.930 78 F CB 2.388 41.377 39.000 -0.019 0.000 1.166 78 F HN 0.084 nan 8.300 nan 0.000 0.436 79 L N 3.816 125.093 121.223 0.090 0.000 2.268 79 L HA 0.371 4.711 4.340 -0.001 0.000 0.289 79 L C -0.869 175.988 176.870 -0.020 0.000 1.064 79 L CA -0.277 54.543 54.840 -0.034 0.000 0.824 79 L CB 0.487 42.404 42.059 -0.237 0.000 1.202 79 L HN 0.725 nan 8.230 nan 0.000 0.433 80 C N 4.333 123.642 119.300 0.015 0.000 2.223 80 C HA 0.471 4.931 4.460 -0.001 0.000 0.324 80 C C 0.393 175.433 174.990 0.084 0.000 1.196 80 C CA -0.912 58.104 59.018 -0.004 0.000 1.628 80 C CB 0.123 27.891 27.740 0.046 0.000 2.229 80 C HN 0.429 nan 8.230 nan 0.000 0.486 81 V N 5.070 125.007 119.914 0.038 0.000 2.435 81 V HA 0.662 4.782 4.120 -0.001 0.000 0.290 81 V C -0.136 176.081 176.094 0.205 0.000 1.030 81 V CA -0.381 61.955 62.300 0.059 0.000 0.881 81 V CB 0.979 32.788 31.823 -0.023 0.000 0.983 81 V HN 0.760 nan 8.190 nan 0.000 0.445 82 F N 2.112 122.155 119.950 0.154 0.000 2.654 82 F HA 1.004 5.531 4.527 0.001 0.000 0.334 82 F C -0.051 175.840 175.800 0.152 0.000 1.078 82 F CA -1.487 56.624 58.000 0.185 0.000 0.986 82 F CB 1.535 40.706 39.000 0.283 0.000 1.362 82 F HN 0.571 nan 8.300 nan 0.000 0.498 83 A N 1.604 124.569 122.820 0.242 0.000 2.317 83 A HA 0.575 4.894 4.320 -0.001 0.000 0.327 83 A C 0.596 178.328 177.584 0.248 0.000 1.178 83 A CA -0.675 51.420 52.037 0.096 0.000 0.817 83 A CB 0.485 19.549 19.000 0.107 0.000 1.189 83 A HN 1.140 nan 8.150 nan 0.000 0.489 84 I N 0.069 120.711 120.570 0.120 0.000 3.334 84 I HA -0.007 4.162 4.170 -0.001 0.000 0.282 84 I C 0.604 176.798 176.117 0.128 0.000 1.313 84 I CA 1.456 62.873 61.300 0.194 0.000 1.396 84 I CB -0.648 37.419 38.000 0.113 0.000 1.054 84 I HN 0.764 nan 8.210 nan 0.000 0.495 85 N N 0.134 118.902 118.700 0.115 0.000 2.238 85 N HA 0.081 4.820 4.740 -0.001 0.000 0.235 85 N C 0.015 175.585 175.510 0.100 0.000 1.209 85 N CA -0.510 52.590 53.050 0.084 0.000 0.879 85 N CB 0.236 38.758 38.487 0.059 0.000 1.136 85 N HN 0.132 nan 8.380 nan 0.000 0.517 86 N N 0.471 119.260 118.700 0.148 0.000 2.716 86 N HA 0.167 4.907 4.740 -0.001 0.000 0.253 86 N C 0.022 175.643 175.510 0.185 0.000 1.170 86 N CA -0.231 52.911 53.050 0.153 0.000 0.807 86 N CB 1.298 39.882 38.487 0.162 0.000 1.183 86 N HN 0.019 nan 8.380 nan 0.000 0.524 87 T N 1.228 115.862 114.554 0.134 0.000 2.759 87 T HA -0.167 4.182 4.350 -0.001 0.000 0.269 87 T C 1.626 176.422 174.700 0.161 0.000 1.042 87 T CA 1.346 63.528 62.100 0.136 0.000 1.140 87 T CB 0.177 69.095 68.868 0.083 0.000 0.864 87 T HN 0.446 nan 8.240 nan 0.000 0.455 88 K N 1.628 122.102 120.400 0.124 0.000 2.097 88 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 88 K C 2.465 179.140 176.600 0.125 0.000 1.049 88 K CA 1.616 57.962 56.287 0.100 0.000 0.933 88 K CB -0.319 32.227 32.500 0.077 0.000 0.717 88 K HN 0.387 nan 8.250 nan 0.000 0.442 89 S N -0.648 115.164 115.700 0.187 0.000 2.447 89 S HA -0.121 4.348 4.470 -0.001 0.000 0.233 89 S C 1.848 176.625 174.600 0.296 0.000 1.006 89 S CA 0.574 58.925 58.200 0.250 0.000 0.957 89 S CB -0.505 62.868 63.200 0.289 0.000 0.773 89 S HN 0.421 nan 8.310 nan 0.000 0.507 90 F N 2.384 122.363 119.950 0.048 0.000 2.219 90 F HA 0.266 4.793 4.527 -0.001 0.000 0.294 90 F C 2.110 177.840 175.800 -0.117 0.000 1.086 90 F CA 1.095 58.961 58.000 -0.223 0.000 1.330 90 F CB -0.254 38.467 39.000 -0.466 0.000 1.047 90 F HN 0.199 nan 8.300 nan 0.000 0.495 91 E N -0.123 120.005 120.200 -0.120 0.000 2.338 91 E HA -0.169 4.180 4.350 -0.001 0.000 0.197 91 E C 1.275 177.799 176.600 -0.126 0.000 1.007 91 E CA 1.025 57.319 56.400 -0.176 0.000 0.849 91 E CB -0.189 29.495 29.700 -0.028 0.000 0.774 91 E HN 0.429 nan 8.360 nan 0.000 0.506 92 D N 0.639 120.999 120.400 -0.067 0.000 2.269 92 D HA -0.087 4.552 4.640 -0.001 0.000 0.208 92 D C 1.723 177.991 176.300 -0.053 0.000 0.963 92 D CA 0.372 54.324 54.000 -0.080 0.000 0.864 92 D CB 0.011 40.796 40.800 -0.024 0.000 0.936 92 D HN 0.105 nan 8.370 nan 0.000 0.505 93 I N 0.956 121.527 120.570 0.003 0.000 2.185 93 I HA -0.297 3.872 4.170 -0.001 0.000 0.246 93 I C 2.266 178.436 176.117 0.089 0.000 1.088 93 I CA 1.414 62.775 61.300 0.101 0.000 1.347 93 I CB -1.159 36.786 38.000 -0.092 0.000 1.041 93 I HN 0.168 nan 8.210 nan 0.000 0.415 94 H N 1.750 120.772 119.070 -0.081 0.000 2.353 94 H HA -0.159 4.396 4.556 -0.001 0.000 0.300 94 H C 2.099 177.366 175.328 -0.102 0.000 1.090 94 H CA 1.753 57.773 56.048 -0.046 0.000 1.327 94 H CB 0.105 29.828 29.762 -0.065 0.000 1.383 94 H HN 0.319 nan 8.280 nan 0.000 0.508 95 Q N -0.547 119.061 119.800 -0.320 0.000 2.119 95 Q HA -0.144 4.195 4.340 -0.001 0.000 0.201 95 Q C 2.078 177.877 176.000 -0.336 0.000 0.972 95 Q CA 1.142 56.700 55.803 -0.408 0.000 0.847 95 Q CB -0.724 27.788 28.738 -0.376 0.000 0.903 95 Q HN 0.578 nan 8.270 nan 0.000 0.433 96 Y N 1.343 121.530 120.300 -0.187 0.000 2.181 96 Y HA -0.186 4.363 4.550 -0.001 0.000 0.288 96 Y C 2.700 178.440 175.900 -0.267 0.000 1.146 96 Y CA 1.441 59.428 58.100 -0.188 0.000 1.164 96 Y CB -0.398 37.993 38.460 -0.115 0.000 0.982 96 Y HN 0.073 nan 8.280 nan 0.000 0.515 97 R N 0.728 121.139 120.500 -0.147 0.000 2.066 97 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 97 R C 1.902 178.021 176.300 -0.303 0.000 1.131 97 R CA 1.654 57.564 56.100 -0.316 0.000 0.955 97 R CB -0.349 29.609 30.300 -0.569 0.000 0.851 97 R HN 0.105 nan 8.270 nan 0.000 0.432 98 E N 0.389 120.391 120.200 -0.329 0.000 2.153 98 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 98 E C 1.718 178.190 176.600 -0.213 0.000 0.988 98 E CA 1.114 57.345 56.400 -0.281 0.000 0.811 98 E CB -0.130 29.349 29.700 -0.369 0.000 0.746 98 E HN 0.570 nan 8.360 nan 0.000 0.466 99 Q N -0.061 119.612 119.800 -0.211 0.000 2.311 99 Q HA 0.015 4.354 4.340 -0.001 0.000 0.203 99 Q C 2.059 177.942 176.000 -0.195 0.000 0.954 99 Q CA 0.332 56.032 55.803 -0.171 0.000 0.885 99 Q CB 0.206 28.858 28.738 -0.144 0.000 0.963 99 Q HN 0.254 nan 8.270 nan 0.000 0.471 100 I N -0.002 120.416 120.570 -0.252 0.000 2.400 100 I HA -0.181 3.988 4.170 -0.001 0.000 0.248 100 I C 2.159 178.160 176.117 -0.192 0.000 1.109 100 I CA 0.752 61.857 61.300 -0.324 0.000 1.425 100 I CB -0.073 37.653 38.000 -0.458 0.000 1.094 100 I HN 0.079 nan 8.210 nan 0.000 0.425 101 K N 0.582 120.883 120.400 -0.166 0.000 2.147 101 K HA -0.166 4.154 4.320 -0.001 0.000 0.205 101 K C 2.190 178.739 176.600 -0.086 0.000 1.049 101 K CA 1.060 57.281 56.287 -0.111 0.000 0.936 101 K CB -0.041 32.393 32.500 -0.111 0.000 0.722 101 K HN 0.139 nan 8.250 nan 0.000 0.446 102 R N 0.595 121.035 120.500 -0.100 0.000 2.275 102 R HA -0.044 4.296 4.340 -0.001 0.000 0.199 102 R C 1.717 177.979 176.300 -0.063 0.000 0.989 102 R CA 0.639 56.693 56.100 -0.077 0.000 1.016 102 R CB 0.422 30.669 30.300 -0.087 0.000 0.918 102 R HN 0.125 nan 8.270 nan 0.000 0.473 103 V N -3.386 116.486 119.914 -0.070 0.000 3.523 103 V HA 0.264 4.383 4.120 -0.001 0.000 0.255 103 V C 1.162 177.245 176.094 -0.018 0.000 1.226 103 V CA 0.264 62.536 62.300 -0.046 0.000 1.092 103 V CB 0.555 32.344 31.823 -0.056 0.000 0.817 103 V HN -0.004 nan 8.190 nan 0.000 0.458 104 K N 0.115 120.505 120.400 -0.016 0.000 2.358 104 K HA 0.181 4.501 4.320 -0.001 0.000 0.200 104 K C 0.674 177.273 176.600 -0.001 0.000 1.030 104 K CA 0.754 57.049 56.287 0.013 0.000 1.097 104 K CB 0.097 32.627 32.500 0.049 0.000 0.862 104 K HN 0.502 nan 8.250 nan 0.000 0.534 105 D N 1.036 121.426 120.400 -0.017 0.000 2.911 105 D HA -0.154 4.486 4.640 -0.001 0.000 0.227 105 D C -0.933 175.359 176.300 -0.015 0.000 1.164 105 D CA 0.886 54.876 54.000 -0.017 0.000 0.782 105 D CB -0.985 39.809 40.800 -0.010 0.000 1.094 105 D HN 0.165 nan 8.370 nan 0.000 0.425 106 S N -0.829 114.860 115.700 -0.018 0.000 2.546 106 S HA 0.511 4.980 4.470 -0.001 0.000 0.274 106 S C -0.022 174.563 174.600 -0.024 0.000 1.121 106 S CA -0.019 58.172 58.200 -0.015 0.000 0.887 106 S CB 1.510 64.705 63.200 -0.009 0.000 1.094 106 S HN 0.119 nan 8.310 nan 0.000 0.474 107 D N 1.281 121.670 120.400 -0.018 0.000 2.340 107 D HA 0.222 4.861 4.640 -0.001 0.000 0.217 107 D C -0.304 175.989 176.300 -0.012 0.000 1.081 107 D CA 0.028 54.016 54.000 -0.020 0.000 0.842 107 D CB 0.121 40.916 40.800 -0.008 0.000 0.934 107 D HN 0.331 nan 8.370 nan 0.000 0.511 108 D N 0.471 120.864 120.400 -0.013 0.000 2.378 108 D HA 0.270 4.910 4.640 -0.001 0.000 0.265 108 D C -1.475 174.806 176.300 -0.031 0.000 1.229 108 D CA -0.563 53.428 54.000 -0.016 0.000 0.914 108 D CB 1.125 41.918 40.800 -0.012 0.000 1.140 108 D HN -0.189 nan 8.370 nan 0.000 0.516 109 V N 4.050 123.948 119.914 -0.026 0.000 2.656 109 V HA 0.481 4.600 4.120 -0.001 0.000 0.307 109 V C -2.083 173.974 176.094 -0.063 0.000 1.051 109 V CA -1.933 60.349 62.300 -0.031 0.000 0.893 109 V CB 2.267 34.137 31.823 0.079 0.000 0.999 109 V HN 0.368 nan 8.190 nan 0.000 0.426 110 P HA 0.216 nan 4.420 nan 0.000 0.262 110 P C -0.666 176.611 177.300 -0.040 0.000 1.199 110 P CA 0.408 63.343 63.100 -0.275 0.000 0.763 110 P CB 0.181 31.364 31.700 -0.861 0.000 0.790 111 M N 3.180 122.804 119.600 0.041 0.000 2.365 111 M HA 0.427 4.907 4.480 -0.001 0.000 0.288 111 M C -2.153 174.215 176.300 0.113 0.000 1.152 111 M CA -0.728 54.647 55.300 0.124 0.000 0.948 111 M CB 1.923 34.606 32.600 0.138 0.000 1.729 111 M HN -0.068 nan 8.290 nan 0.000 0.487 112 V N 4.388 124.369 119.914 0.112 0.000 2.588 112 V HA 0.527 4.647 4.120 -0.001 0.000 0.304 112 V C -1.095 175.086 176.094 0.144 0.000 1.042 112 V CA -0.810 61.557 62.300 0.111 0.000 0.877 112 V CB 1.988 33.841 31.823 0.051 0.000 0.996 112 V HN 0.808 nan 8.190 nan 0.000 0.425 113 L N 6.434 127.800 121.223 0.239 0.000 2.265 113 L HA 0.639 4.978 4.340 -0.001 0.000 0.288 113 L C -0.511 176.570 176.870 0.353 0.000 1.058 113 L CA 0.352 55.416 54.840 0.373 0.000 0.809 113 L CB 1.301 43.666 42.059 0.510 0.000 1.179 113 L HN 0.451 nan 8.230 nan 0.000 0.429 114 V N 4.808 124.854 119.914 0.219 0.000 2.409 114 V HA 0.573 4.693 4.120 -0.001 0.000 0.291 114 V C 0.655 176.544 176.094 -0.342 0.000 1.020 114 V CA -0.427 61.837 62.300 -0.059 0.000 0.848 114 V CB 1.383 33.120 31.823 -0.143 0.000 0.990 114 V HN 0.892 nan 8.190 nan 0.000 0.430 115 G N 3.139 111.676 108.800 -0.437 0.000 2.696 115 G HA2 0.300 4.259 3.960 -0.001 0.000 0.329 115 G HA3 0.300 4.259 3.960 -0.001 0.000 0.329 115 G C -0.198 174.414 174.900 -0.480 0.000 0.973 115 G CA -0.322 44.273 45.100 -0.841 0.000 1.257 115 G HN 0.613 nan 8.290 nan 0.000 0.456 116 N N 1.308 119.731 118.700 -0.461 0.000 2.445 116 N HA 0.240 4.979 4.740 -0.001 0.000 0.264 116 N C 0.685 176.110 175.510 -0.142 0.000 1.227 116 N CA -0.235 52.680 53.050 -0.227 0.000 0.963 116 N CB 0.396 38.792 38.487 -0.152 0.000 1.188 116 N HN 0.503 nan 8.380 nan 0.000 0.491 117 K N 0.025 120.369 120.400 -0.094 0.000 3.263 117 K HA -0.163 4.157 4.320 -0.001 0.000 0.277 117 K C 0.756 177.323 176.600 -0.055 0.000 1.207 117 K CA 0.721 56.973 56.287 -0.059 0.000 0.818 117 K CB -2.616 29.872 32.500 -0.018 0.000 1.313 117 K HN 0.723 nan 8.250 nan 0.000 0.512 118 C N -0.712 118.545 119.300 -0.072 0.000 2.466 118 C HA -0.046 4.413 4.460 -0.001 0.000 0.283 118 C C 1.963 176.923 174.990 -0.050 0.000 1.472 118 C CA 0.706 59.692 59.018 -0.054 0.000 1.765 118 C CB -0.611 27.091 27.740 -0.064 0.000 1.724 118 C HN 0.590 nan 8.230 nan 0.000 0.560 119 D N 0.906 121.267 120.400 -0.066 0.000 2.347 119 D HA 0.001 4.640 4.640 -0.001 0.000 0.215 119 D C 0.740 177.015 176.300 -0.043 0.000 0.976 119 D CA 0.363 54.325 54.000 -0.065 0.000 0.884 119 D CB -0.094 40.647 40.800 -0.098 0.000 0.915 119 D HN 0.531 nan 8.370 nan 0.000 0.526 120 L N 0.471 121.676 121.223 -0.030 0.000 2.379 120 L HA 0.363 4.702 4.340 -0.001 0.000 0.269 120 L C 1.457 178.324 176.870 -0.006 0.000 1.084 120 L CA -0.545 54.287 54.840 -0.013 0.000 0.802 120 L CB 1.650 43.709 42.059 -0.001 0.000 1.175 120 L HN -0.102 nan 8.230 nan 0.000 0.448 121 A N 2.012 124.831 122.820 -0.002 0.000 2.178 121 A HA 0.206 4.526 4.320 -0.001 0.000 0.211 121 A C 1.426 179.013 177.584 0.006 0.000 1.157 121 A CA 0.723 52.760 52.037 0.000 0.000 0.780 121 A CB -0.160 18.839 19.000 -0.000 0.000 0.828 121 A HN 0.729 nan 8.150 nan 0.000 0.476 122 A N 0.611 123.438 122.820 0.010 0.000 3.033 122 A HA 0.271 4.590 4.320 -0.001 0.000 0.250 122 A C 0.771 178.367 177.584 0.020 0.000 1.633 122 A CA -0.392 51.654 52.037 0.016 0.000 1.290 122 A CB -0.754 18.259 19.000 0.021 0.000 1.048 122 A HN 0.396 nan 8.150 nan 0.000 0.648 123 R N 0.955 121.465 120.500 0.016 0.000 2.242 123 R HA 0.170 4.509 4.340 -0.001 0.000 0.334 123 R C 0.681 176.987 176.300 0.010 0.000 1.071 123 R CA 0.795 56.907 56.100 0.019 0.000 0.922 123 R CB 0.400 30.709 30.300 0.015 0.000 1.023 123 R HN 0.463 nan 8.270 nan 0.000 0.458 124 T N -0.211 114.352 114.554 0.015 0.000 3.015 124 T HA 0.090 4.439 4.350 -0.001 0.000 0.250 124 T C 0.684 175.361 174.700 -0.038 0.000 1.057 124 T CA -0.072 62.027 62.100 -0.001 0.000 1.066 124 T CB 0.379 69.257 68.868 0.015 0.000 0.959 124 T HN 0.217 nan 8.240 nan 0.000 0.488 125 V N 3.414 123.303 119.914 -0.043 0.000 2.348 125 V HA 0.344 4.464 4.120 -0.001 0.000 0.270 125 V C -0.108 175.904 176.094 -0.136 0.000 1.037 125 V CA -1.034 61.167 62.300 -0.165 0.000 0.872 125 V CB 0.928 32.635 31.823 -0.193 0.000 1.002 125 V HN 0.340 nan 8.190 nan 0.000 0.464 126 E N 2.743 122.834 120.200 -0.182 0.000 2.354 126 E HA 0.240 4.590 4.350 -0.001 0.000 0.269 126 E C 1.156 177.676 176.600 -0.133 0.000 1.036 126 E CA -0.163 56.166 56.400 -0.118 0.000 0.876 126 E CB 1.372 31.010 29.700 -0.103 0.000 1.009 126 E HN 0.598 nan 8.360 nan 0.000 0.416 127 S N 2.333 118.009 115.700 -0.040 0.000 2.380 127 S HA -0.262 4.207 4.470 -0.001 0.000 0.229 127 S C 1.730 176.280 174.600 -0.084 0.000 1.043 127 S CA 1.739 59.947 58.200 0.014 0.000 1.038 127 S CB -0.122 63.126 63.200 0.081 0.000 0.872 127 S HN 0.523 nan 8.310 nan 0.000 0.456 128 R N 1.138 121.586 120.500 -0.087 0.000 2.081 128 R HA -0.144 4.195 4.340 -0.001 0.000 0.235 128 R C 2.327 178.529 176.300 -0.163 0.000 1.131 128 R CA 1.579 57.620 56.100 -0.098 0.000 0.960 128 R CB -0.271 29.988 30.300 -0.069 0.000 0.856 128 R HN 0.508 nan 8.270 nan 0.000 0.436 129 Q N -0.005 119.662 119.800 -0.221 0.000 2.030 129 Q HA -0.155 4.184 4.340 -0.001 0.000 0.204 129 Q C 2.274 178.102 176.000 -0.286 0.000 0.986 129 Q CA 1.802 57.450 55.803 -0.258 0.000 0.843 129 Q CB -0.262 28.237 28.738 -0.397 0.000 0.904 129 Q HN 0.468 nan 8.270 nan 0.000 0.420 130 A N 1.158 123.657 122.820 -0.536 0.000 1.917 130 A HA -0.293 4.026 4.320 -0.001 0.000 0.219 130 A C 2.005 179.256 177.584 -0.555 0.000 1.182 130 A CA 1.862 53.563 52.037 -0.560 0.000 0.633 130 A CB -0.570 17.892 19.000 -0.898 0.000 0.819 130 A HN 0.386 nan 8.150 nan 0.000 0.448 131 Q N -0.768 118.733 119.800 -0.498 0.000 2.119 131 Q HA -0.147 4.192 4.340 -0.001 0.000 0.201 131 Q C 1.363 177.282 176.000 -0.134 0.000 0.972 131 Q CA 1.340 57.004 55.803 -0.233 0.000 0.847 131 Q CB -0.154 28.539 28.738 -0.074 0.000 0.903 131 Q HN 0.583 nan 8.270 nan 0.000 0.433 132 D N 0.308 120.626 120.400 -0.136 0.000 2.264 132 D HA -0.116 4.523 4.640 -0.001 0.000 0.208 132 D C 1.594 177.791 176.300 -0.173 0.000 0.966 132 D CA 0.596 54.527 54.000 -0.115 0.000 0.864 132 D CB 0.071 40.815 40.800 -0.094 0.000 0.933 132 D HN 0.107 nan 8.370 nan 0.000 0.499 133 L N 0.561 121.660 121.223 -0.206 0.000 2.127 133 L HA 0.142 4.481 4.340 -0.001 0.000 0.203 133 L C 2.070 178.595 176.870 -0.575 0.000 1.080 133 L CA 1.201 55.789 54.840 -0.419 0.000 0.768 133 L CB -0.687 41.192 42.059 -0.301 0.000 0.924 133 L HN -0.048 nan 8.230 nan 0.000 0.444 134 A N -0.247 122.433 122.820 -0.234 0.000 1.972 134 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 134 A C 2.498 180.072 177.584 -0.018 0.000 1.169 134 A CA 1.612 53.630 52.037 -0.032 0.000 0.635 134 A CB -0.671 18.404 19.000 0.126 0.000 0.810 134 A HN 0.478 nan 8.150 nan 0.000 0.446 135 R N 0.748 121.207 120.500 -0.069 0.000 2.070 135 R HA -0.139 4.201 4.340 -0.001 0.000 0.233 135 R C 2.257 178.539 176.300 -0.029 0.000 1.137 135 R CA 2.243 58.325 56.100 -0.030 0.000 0.945 135 R CB -0.585 29.690 30.300 -0.042 0.000 0.845 135 R HN 0.589 nan 8.270 nan 0.000 0.430 136 S N -0.498 115.132 115.700 -0.116 0.000 2.507 136 S HA -0.094 4.376 4.470 -0.001 0.000 0.235 136 S C 1.338 176.016 174.600 0.131 0.000 0.988 136 S CA 0.582 58.749 58.200 -0.054 0.000 0.944 136 S CB -0.251 62.867 63.200 -0.136 0.000 0.762 136 S HN 0.386 nan 8.310 nan 0.000 0.526 137 Y N 1.331 121.644 120.300 0.021 0.000 2.497 137 Y HA 0.414 4.963 4.550 -0.001 0.000 0.265 137 Y C 2.007 177.925 175.900 0.030 0.000 1.111 137 Y CA -1.004 57.112 58.100 0.027 0.000 1.288 137 Y CB -0.691 37.792 38.460 0.038 0.000 1.082 137 Y HN 0.383 nan 8.280 nan 0.000 0.536 138 G N 1.662 110.568 108.800 0.177 0.000 2.176 138 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.252 138 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.252 138 G C 0.174 175.146 174.900 0.119 0.000 1.024 138 G CA 0.513 45.682 45.100 0.115 0.000 0.755 138 G HN 0.477 nan 8.290 nan 0.000 0.507 139 I N -3.278 117.387 120.570 0.157 0.000 2.785 139 I HA 0.810 4.980 4.170 -0.001 0.000 0.302 139 I C -2.532 173.679 176.117 0.158 0.000 1.069 139 I CA -3.325 58.067 61.300 0.154 0.000 1.045 139 I CB 2.076 40.190 38.000 0.190 0.000 1.236 139 I HN -0.145 nan 8.210 nan 0.000 0.429 140 P HA 0.110 nan 4.420 nan 0.000 0.270 140 P C -1.732 175.705 177.300 0.230 0.000 1.223 140 P CA 0.354 63.545 63.100 0.151 0.000 0.785 140 P CB 0.154 31.917 31.700 0.105 0.000 0.923 141 Y N 2.210 122.560 120.300 0.085 0.000 2.361 141 Y HA 0.587 5.137 4.550 -0.000 0.000 0.337 141 Y C -1.313 174.627 175.900 0.066 0.000 0.965 141 Y CA -0.887 57.275 58.100 0.102 0.000 1.091 141 Y CB 1.022 39.556 38.460 0.123 0.000 1.182 141 Y HN 0.180 nan 8.280 nan 0.000 0.450 142 I N 6.107 126.342 120.570 -0.558 0.000 2.447 142 I HA 0.283 4.452 4.170 -0.001 0.000 0.287 142 I C -0.852 174.826 176.117 -0.731 0.000 1.023 142 I CA -0.820 60.158 61.300 -0.535 0.000 1.083 142 I CB 2.111 39.965 38.000 -0.244 0.000 1.245 142 I HN 0.656 nan 8.210 nan 0.000 0.434 143 E N 4.412 124.229 120.200 -0.637 0.000 2.259 143 E HA 0.370 4.720 4.350 -0.001 0.000 0.281 143 E C -0.172 176.278 176.600 -0.251 0.000 1.027 143 E CA -0.255 55.899 56.400 -0.410 0.000 0.838 143 E CB 1.512 31.074 29.700 -0.229 0.000 1.066 143 E HN 0.656 nan 8.360 nan 0.000 0.401 144 T N -0.595 113.829 114.554 -0.216 0.000 2.887 144 T HA 0.597 4.946 4.350 -0.001 0.000 0.292 144 T C -0.530 174.089 174.700 -0.134 0.000 1.087 144 T CA -0.938 61.066 62.100 -0.161 0.000 1.009 144 T CB 1.885 70.664 68.868 -0.149 0.000 1.203 144 T HN 0.230 nan 8.240 nan 0.000 0.518 145 S N -0.589 115.039 115.700 -0.120 0.000 2.614 145 S HA 0.635 5.105 4.470 -0.001 0.000 0.288 145 S C 0.711 175.231 174.600 -0.133 0.000 1.137 145 S CA -0.194 57.929 58.200 -0.129 0.000 0.992 145 S CB 1.054 64.168 63.200 -0.143 0.000 1.026 145 S HN 1.205 nan 8.310 nan 0.000 0.486 146 A N 4.666 127.416 122.820 -0.117 0.000 2.132 146 A HA 0.188 4.507 4.320 -0.001 0.000 0.213 146 A C 1.861 179.262 177.584 -0.305 0.000 1.154 146 A CA 0.798 52.797 52.037 -0.063 0.000 0.753 146 A CB -0.276 18.788 19.000 0.108 0.000 0.826 146 A HN 0.837 nan 8.150 nan 0.000 0.469 147 K N 0.643 120.597 120.400 -0.743 0.000 1.991 147 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 147 K C 1.081 177.238 176.600 -0.738 0.000 1.045 147 K CA 1.624 56.952 56.287 -1.597 0.000 0.937 147 K CB -0.432 31.406 32.500 -1.102 0.000 0.720 147 K HN 0.455 nan 8.250 nan 0.000 0.438 148 T N -2.255 112.057 114.554 -0.403 0.000 2.904 148 T HA 0.343 4.692 4.350 -0.001 0.000 0.290 148 T C 0.770 175.361 174.700 -0.181 0.000 1.018 148 T CA -0.337 61.629 62.100 -0.224 0.000 1.075 148 T CB 1.605 70.377 68.868 -0.160 0.000 0.986 148 T HN 0.334 nan 8.240 nan 0.000 0.523 149 R N 0.677 121.107 120.500 -0.116 0.000 2.423 149 R HA 0.257 4.596 4.340 -0.001 0.000 0.248 149 R C 0.981 177.229 176.300 -0.087 0.000 1.019 149 R CA 0.149 56.196 56.100 -0.087 0.000 1.119 149 R CB -1.433 28.831 30.300 -0.060 0.000 1.176 149 R HN 0.878 nan 8.270 nan 0.000 0.526 150 Q N 0.373 120.115 119.800 -0.098 0.000 2.242 150 Q HA 0.237 4.577 4.340 -0.001 0.000 0.284 150 Q C 0.913 176.856 176.000 -0.095 0.000 1.130 150 Q CA 1.179 56.927 55.803 -0.091 0.000 0.940 150 Q CB -0.019 28.663 28.738 -0.092 0.000 1.146 150 Q HN 0.730 nan 8.270 nan 0.000 0.388 151 G N 2.525 111.269 108.800 -0.093 0.000 2.143 151 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.248 151 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.248 151 G C 0.511 175.351 174.900 -0.101 0.000 0.991 151 G CA 0.245 45.284 45.100 -0.102 0.000 0.689 151 G HN 0.555 nan 8.290 nan 0.000 0.522 152 V N -0.010 119.852 119.914 -0.086 0.000 2.283 152 V HA -0.105 4.014 4.120 -0.001 0.000 0.243 152 V C 2.556 178.626 176.094 -0.041 0.000 1.039 152 V CA 2.709 64.990 62.300 -0.031 0.000 1.016 152 V CB -0.545 31.270 31.823 -0.013 0.000 0.650 152 V HN 0.568 nan 8.190 nan 0.000 0.449 153 E N 0.114 120.178 120.200 -0.226 0.000 2.058 153 E HA -0.275 4.074 4.350 -0.001 0.000 0.194 153 E C 2.002 178.312 176.600 -0.483 0.000 0.997 153 E CA 1.668 57.690 56.400 -0.629 0.000 0.801 153 E CB -0.255 28.946 29.700 -0.832 0.000 0.746 153 E HN 0.567 nan 8.360 nan 0.000 0.450 154 D N 0.201 120.453 120.400 -0.247 0.000 2.149 154 D HA -0.208 4.431 4.640 -0.001 0.000 0.194 154 D C 1.774 178.055 176.300 -0.031 0.000 1.001 154 D CA 1.495 55.436 54.000 -0.098 0.000 0.849 154 D CB -0.306 40.447 40.800 -0.078 0.000 0.939 154 D HN 0.227 nan 8.370 nan 0.000 0.449 155 A N -0.307 122.479 122.820 -0.057 0.000 1.873 155 A HA -0.107 4.212 4.320 -0.001 0.000 0.215 155 A C 2.135 179.686 177.584 -0.055 0.000 1.186 155 A CA 0.917 52.901 52.037 -0.089 0.000 0.616 155 A CB -0.933 17.960 19.000 -0.179 0.000 0.823 155 A HN 0.175 nan 8.150 nan 0.000 0.442 156 F N -1.587 118.380 119.950 0.029 0.000 2.146 156 F HA -0.122 4.405 4.527 -0.001 0.000 0.298 156 F C 2.286 178.265 175.800 0.298 0.000 1.096 156 F CA 1.341 59.427 58.000 0.143 0.000 1.275 156 F CB -0.394 38.696 39.000 0.150 0.000 1.008 156 F HN 0.246 nan 8.300 nan 0.000 0.480 157 Y N -0.080 120.340 120.300 0.199 0.000 2.293 157 Y HA -0.153 4.396 4.550 -0.001 0.000 0.291 157 Y C 2.655 178.611 175.900 0.094 0.000 1.137 157 Y CA 0.994 59.165 58.100 0.117 0.000 1.202 157 Y CB -1.891 36.616 38.460 0.078 0.000 0.990 157 Y HN -0.010 nan 8.280 nan 0.000 0.537 158 T N 0.567 115.265 114.554 0.239 0.000 2.867 158 T HA -0.135 4.215 4.350 -0.001 0.000 0.268 158 T C 2.027 176.817 174.700 0.150 0.000 1.057 158 T CA 0.993 63.181 62.100 0.148 0.000 1.136 158 T CB -0.476 68.441 68.868 0.082 0.000 0.874 158 T HN 0.138 nan 8.240 nan 0.000 0.466 159 L N 1.157 122.479 121.223 0.164 0.000 2.109 159 L HA 0.068 4.407 4.340 -0.001 0.000 0.207 159 L C 2.329 179.389 176.870 0.318 0.000 1.086 159 L CA 1.352 56.306 54.840 0.190 0.000 0.760 159 L CB -0.647 41.500 42.059 0.147 0.000 0.910 159 L HN 0.064 nan 8.230 nan 0.000 0.437 160 V N -0.240 119.832 119.914 0.264 0.000 2.427 160 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 160 V C 2.606 178.848 176.094 0.246 0.000 1.051 160 V CA 1.689 64.118 62.300 0.214 0.000 1.048 160 V CB -0.633 31.206 31.823 0.028 0.000 0.666 160 V HN 0.435 nan 8.190 nan 0.000 0.456 161 R N -0.003 120.605 120.500 0.181 0.000 2.189 161 R HA -0.090 4.249 4.340 -0.001 0.000 0.223 161 R C 1.975 178.364 176.300 0.148 0.000 1.092 161 R CA 0.808 56.992 56.100 0.141 0.000 0.989 161 R CB -0.157 30.209 30.300 0.110 0.000 0.876 161 R HN 0.484 nan 8.270 nan 0.000 0.457 162 E N -0.229 120.071 120.200 0.167 0.000 2.482 162 E HA -0.077 4.272 4.350 -0.001 0.000 0.196 162 E C 1.105 177.718 176.600 0.023 0.000 1.047 162 E CA 0.702 57.150 56.400 0.080 0.000 0.869 162 E CB 0.091 29.812 29.700 0.036 0.000 0.836 162 E HN 0.364 nan 8.360 nan 0.000 0.520 163 F N 0.606 120.572 119.950 0.028 0.000 2.569 163 F HA 0.063 4.590 4.527 -0.001 0.000 0.295 163 F C 1.370 177.181 175.800 0.019 0.000 1.115 163 F CA 0.439 58.451 58.000 0.020 0.000 1.450 163 F CB 0.417 39.425 39.000 0.013 0.000 1.107 163 F HN -0.194 nan 8.300 nan 0.000 0.563 164 R N 0.000 120.618 120.500 0.196 0.000 2.786 164 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 164 R CA 0.000 56.169 56.100 0.116 0.000 0.921 164 R CB 0.000 30.356 30.300 0.093 0.000 0.687 164 R HN 0.000 nan 8.270 nan 0.000 0.535