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 2o1q_1_B DATA FIRST_RESID 2 DATA SEQUENCE LKSKIKEEYV QXDQVDWKPF PAAFSTGGIR WKLLHVSPEX GSWTAIFDCP DATA SEQUENCE AGSSFAAHVH VGPGEYFLTK GKXDVRGGKA AGGDTAIAPG YGYESANARH DATA SEQUENCE DKTEFPVASE FYXSFLGPLT FVKPDGSPIA VIGWEDAQGA WAA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.874 176.870 0.006 0.000 1.165 2 L CA 0.000 54.844 54.840 0.006 0.000 0.813 2 L CB 0.000 42.062 42.059 0.005 0.000 0.961 3 K N 0.789 121.193 120.400 0.006 0.000 2.382 3 K HA 0.483 4.804 4.320 0.002 0.000 0.275 3 K C -0.270 176.334 176.600 0.006 0.000 1.009 3 K CA -0.277 56.014 56.287 0.006 0.000 0.970 3 K CB 0.701 33.204 32.500 0.006 0.000 0.934 3 K HN 0.510 nan 8.250 nan 0.000 0.479 4 S N 1.725 117.429 115.700 0.007 0.000 2.652 4 S HA 0.170 4.641 4.470 0.002 0.000 0.270 4 S C 0.020 174.624 174.600 0.007 0.000 1.243 4 S CA -0.790 57.414 58.200 0.007 0.000 0.999 4 S CB 0.913 64.118 63.200 0.009 0.000 0.973 4 S HN 0.343 nan 8.310 nan 0.000 0.544 5 K N 1.036 121.440 120.400 0.008 0.000 2.319 5 K HA 0.203 4.525 4.320 0.002 0.000 0.265 5 K C -0.119 176.488 176.600 0.011 0.000 1.000 5 K CA -0.280 56.012 56.287 0.008 0.000 0.943 5 K CB 0.232 32.737 32.500 0.008 0.000 0.950 5 K HN 0.351 nan 8.250 nan 0.000 0.485 6 I N 2.356 122.934 120.570 0.013 0.000 2.634 6 I HA -0.026 4.146 4.170 0.002 0.000 0.284 6 I C 0.665 176.797 176.117 0.025 0.000 1.124 6 I CA 0.061 61.373 61.300 0.019 0.000 1.417 6 I CB 0.847 38.860 38.000 0.023 0.000 1.396 6 I HN 0.355 nan 8.210 nan 0.000 0.571 7 K N 4.389 124.808 120.400 0.032 0.000 2.326 7 K HA 0.103 4.424 4.320 0.002 0.000 0.275 7 K C 0.065 176.692 176.600 0.046 0.000 1.018 7 K CA -0.585 55.724 56.287 0.036 0.000 0.962 7 K CB 0.404 32.928 32.500 0.039 0.000 0.953 7 K HN 0.527 nan 8.250 nan 0.000 0.475 8 E N 1.444 121.668 120.200 0.040 0.000 2.390 8 E HA 0.181 4.533 4.350 0.002 0.000 0.261 8 E C -0.193 176.449 176.600 0.070 0.000 1.076 8 E CA 0.046 56.473 56.400 0.045 0.000 0.905 8 E CB 0.467 30.189 29.700 0.036 0.000 0.984 8 E HN 0.494 nan 8.360 nan 0.000 0.427 9 E N 0.534 120.783 120.200 0.083 0.000 2.343 9 E HA 0.472 4.823 4.350 0.002 0.000 0.270 9 E C -1.452 175.246 176.600 0.163 0.000 0.895 9 E CA -0.986 55.481 56.400 0.112 0.000 0.767 9 E CB 1.927 31.697 29.700 0.116 0.000 1.248 9 E HN 0.407 nan 8.360 nan 0.000 0.440 10 Y N 0.621 120.935 120.300 0.024 0.000 2.470 10 Y HA 0.466 5.017 4.550 0.002 0.000 0.341 10 Y C -1.822 174.087 175.900 0.015 0.000 1.021 10 Y CA -0.795 57.314 58.100 0.015 0.000 1.025 10 Y CB 1.475 39.940 38.460 0.008 0.000 1.266 10 Y HN 0.338 nan 8.280 nan 0.000 0.448 11 V N 6.325 125.705 119.914 -0.889 0.000 2.444 11 V HA 0.351 4.472 4.120 0.002 0.000 0.294 11 V C -0.249 175.309 176.094 -0.895 0.000 1.022 11 V CA -0.750 61.158 62.300 -0.654 0.000 0.850 11 V CB 1.327 32.950 31.823 -0.333 0.000 0.992 11 V HN 0.805 nan 8.190 nan 0.000 0.426 15 Q N 0.816 120.572 119.800 -0.073 0.000 2.220 15 Q HA 0.343 4.684 4.340 0.002 0.000 0.205 15 Q C -0.325 175.639 176.000 -0.061 0.000 0.865 15 Q CA 0.084 55.858 55.803 -0.049 0.000 0.960 15 Q CB 2.006 30.729 28.738 -0.025 0.000 1.097 15 Q HN 0.068 nan 8.270 nan 0.000 0.493 16 V N 1.494 121.347 119.914 -0.102 0.000 2.448 16 V HA 0.200 4.321 4.120 0.002 0.000 0.295 16 V C -0.277 175.734 176.094 -0.138 0.000 1.025 16 V CA -0.954 61.297 62.300 -0.081 0.000 0.859 16 V CB 1.813 33.587 31.823 -0.081 0.000 0.988 16 V HN 0.105 nan 8.190 nan 0.000 0.431 17 D N 2.942 123.305 120.400 -0.062 0.000 2.345 17 D HA 0.148 4.789 4.640 0.002 0.000 0.247 17 D C -0.076 176.235 176.300 0.019 0.000 1.108 17 D CA -0.052 53.926 54.000 -0.036 0.000 0.894 17 D CB 0.885 41.697 40.800 0.019 0.000 1.203 17 D HN 0.467 nan 8.370 nan 0.000 0.430 18 W N 1.731 123.103 121.300 0.120 0.000 2.257 18 W HA 0.039 4.700 4.660 0.002 0.000 0.337 18 W C 1.155 177.783 176.519 0.182 0.000 1.321 18 W CA -0.017 57.431 57.345 0.172 0.000 1.267 18 W CB 0.452 29.993 29.460 0.135 0.000 1.187 18 W HN -0.042 nan 8.180 nan 0.000 0.565 19 K N 3.875 124.611 120.400 0.559 0.000 2.281 19 K HA 0.430 4.751 4.320 0.002 0.000 0.242 19 K C -2.433 174.507 176.600 0.567 0.000 0.971 19 K CA -2.052 54.486 56.287 0.419 0.000 0.834 19 K CB 1.289 33.942 32.500 0.254 0.000 1.181 19 K HN -0.014 nan 8.250 nan 0.000 0.435 20 P HA 0.020 nan 4.420 nan 0.000 0.271 20 P C -0.931 176.588 177.300 0.366 0.000 1.220 20 P CA -0.150 63.141 63.100 0.318 0.000 0.768 20 P CB 0.246 32.042 31.700 0.160 0.000 0.848 21 F N 5.682 125.708 119.950 0.125 0.000 2.429 21 F HA 0.334 4.863 4.527 0.002 0.000 0.348 21 F C -1.824 173.919 175.800 -0.095 0.000 1.109 21 F CA -2.357 55.536 58.000 -0.178 0.000 1.232 21 F CB -0.052 38.864 39.000 -0.141 0.000 1.157 21 F HN 0.283 nan 8.300 nan 0.000 0.564 22 P HA -0.005 nan 4.420 nan 0.000 0.260 22 P C -0.179 176.957 177.300 -0.272 0.000 1.172 22 P CA 0.542 63.346 63.100 -0.492 0.000 0.760 22 P CB 0.604 31.949 31.700 -0.591 0.000 0.773 23 A N 4.595 127.300 122.820 -0.192 0.000 2.070 23 A HA -0.126 4.195 4.320 0.002 0.000 0.220 23 A C 2.082 179.517 177.584 -0.248 0.000 1.159 23 A CA 1.751 53.700 52.037 -0.146 0.000 0.656 23 A CB -1.126 17.801 19.000 -0.122 0.000 0.800 23 A HN 0.549 nan 8.150 nan 0.000 0.453 24 A N -1.641 120.894 122.820 -0.474 0.000 2.070 24 A HA 0.123 4.444 4.320 0.002 0.000 0.220 24 A C 1.214 178.294 177.584 -0.840 0.000 1.159 24 A CA 1.243 52.811 52.037 -0.780 0.000 0.656 24 A CB -0.435 17.805 19.000 -1.267 0.000 0.800 24 A HN 0.495 nan 8.150 nan 0.000 0.453 25 F N -0.702 119.113 119.950 -0.225 0.000 2.772 25 F HA 0.287 4.815 4.527 0.002 0.000 0.316 25 F C 0.707 176.576 175.800 0.114 0.000 1.114 25 F CA -0.016 57.815 58.000 -0.281 0.000 1.191 25 F CB 0.166 38.711 39.000 -0.758 0.000 1.065 25 F HN 0.180 nan 8.300 nan 0.000 0.534 26 S N -1.072 114.746 115.700 0.196 0.000 2.588 26 S HA 0.768 5.240 4.470 0.002 0.000 0.269 26 S C -0.607 174.015 174.600 0.036 0.000 1.157 26 S CA -0.436 57.851 58.200 0.145 0.000 0.824 26 S CB 2.261 65.567 63.200 0.178 0.000 1.126 26 S HN 0.068 nan 8.310 nan 0.000 0.464 27 T N -2.727 111.818 114.554 -0.016 0.000 2.906 27 T HA 0.790 5.141 4.350 0.002 0.000 0.295 27 T C 0.906 175.579 174.700 -0.045 0.000 1.075 27 T CA -0.015 62.074 62.100 -0.018 0.000 1.005 27 T CB 0.897 69.766 68.868 0.001 0.000 1.136 27 T HN 2.536 nan 8.240 nan 0.000 0.498 28 G N -0.064 108.716 108.800 -0.032 0.000 2.176 28 G HA2 0.251 4.212 3.960 0.002 0.000 0.232 28 G HA3 0.251 4.212 3.960 0.002 0.000 0.232 28 G C 1.072 175.944 174.900 -0.047 0.000 0.986 28 G CA 0.488 45.565 45.100 -0.038 0.000 0.643 28 G HN 2.554 nan 8.290 nan 0.000 0.522 29 G N -0.303 108.476 108.800 -0.035 0.000 2.248 29 G HA2 -0.180 3.781 3.960 0.002 0.000 0.263 29 G HA3 -0.180 3.781 3.960 0.002 0.000 0.263 29 G C 0.328 175.209 174.900 -0.032 0.000 1.082 29 G CA 0.171 45.259 45.100 -0.020 0.000 0.863 29 G HN 1.393 nan 8.290 nan 0.000 0.495 30 I N 0.134 120.679 120.570 -0.043 0.000 2.710 30 I HA 0.143 4.314 4.170 0.002 0.000 0.286 30 I C 1.307 177.498 176.117 0.124 0.000 1.181 30 I CA 0.428 61.699 61.300 -0.047 0.000 1.430 30 I CB 0.311 38.210 38.000 -0.169 0.000 1.367 30 I HN 0.220 nan 8.210 nan 0.000 0.577 31 R N 5.992 126.559 120.500 0.110 0.000 2.828 31 R HA 0.605 4.946 4.340 0.002 0.000 0.264 31 R C -1.133 175.533 176.300 0.610 0.000 1.022 31 R CA -0.647 55.650 56.100 0.329 0.000 1.021 31 R CB 2.222 32.606 30.300 0.141 0.000 1.163 31 R HN 0.687 nan 8.270 nan 0.000 0.494 32 W N -0.025 121.607 121.300 0.554 0.000 3.074 32 W HA 0.506 5.167 4.660 0.002 0.000 0.332 32 W C -1.960 174.780 176.519 0.369 0.000 1.253 32 W CA -1.385 56.206 57.345 0.411 0.000 1.180 32 W CB 0.573 30.111 29.460 0.130 0.000 1.445 32 W HN 0.373 nan 8.180 nan 0.000 0.573 33 K N 2.428 122.662 120.400 -0.276 0.000 2.579 33 K HA 0.415 4.736 4.320 0.002 0.000 0.250 33 K C -1.002 174.817 176.600 -1.302 0.000 0.952 33 K CA -1.030 54.692 56.287 -0.943 0.000 0.857 33 K CB 2.633 34.723 32.500 -0.683 0.000 1.123 33 K HN 0.349 nan 8.250 nan 0.000 0.433 34 L N 4.496 124.325 121.223 -2.324 0.000 2.360 34 L HA 0.147 4.489 4.340 0.002 0.000 0.276 34 L C 0.234 176.462 176.870 -1.070 0.000 1.121 34 L CA 0.464 54.329 54.840 -1.625 0.000 0.845 34 L CB 0.316 41.287 42.059 -1.813 0.000 1.143 34 L HN 0.768 nan 8.230 nan 0.000 0.452 35 L N 3.809 124.720 121.223 -0.519 0.000 2.500 35 L HA 0.292 4.634 4.340 0.002 0.000 0.219 35 L C -0.293 176.539 176.870 -0.063 0.000 1.057 35 L CA -0.199 54.477 54.840 -0.273 0.000 0.854 35 L CB 0.083 42.051 42.059 -0.151 0.000 1.078 35 L HN 0.748 nan 8.230 nan 0.000 0.480 36 H N -0.549 118.458 119.070 -0.105 0.000 3.112 36 H HA 0.488 5.045 4.556 0.002 0.000 0.347 36 H C -1.451 173.946 175.328 0.114 0.000 1.188 36 H CA -1.015 55.034 56.048 0.002 0.000 1.240 36 H CB 1.682 31.457 29.762 0.023 0.000 1.920 36 H HN -0.186 nan 8.280 nan 0.000 0.535 37 V N 1.765 121.305 119.914 -0.624 0.000 2.823 37 V HA 0.756 4.877 4.120 0.002 0.000 0.312 37 V C -0.720 174.960 176.094 -0.690 0.000 1.072 37 V CA -0.632 61.463 62.300 -0.341 0.000 0.937 37 V CB 2.016 33.920 31.823 0.134 0.000 1.013 37 V HN 0.748 nan 8.190 nan 0.000 0.430 38 S N 4.767 120.292 115.700 -0.291 0.000 2.601 38 S HA 0.498 4.969 4.470 0.002 0.000 0.312 38 S C -1.967 172.251 174.600 -0.636 0.000 1.107 38 S CA -0.902 57.155 58.200 -0.238 0.000 1.129 38 S CB 1.638 64.884 63.200 0.076 0.000 0.982 38 S HN 0.819 nan 8.310 nan 0.000 0.469 39 P HA -0.086 nan 4.420 nan 0.000 0.218 39 P C 0.663 177.524 177.300 -0.733 0.000 1.149 39 P CA 0.700 62.947 63.100 -1.422 0.000 0.817 39 P CB 0.316 31.506 31.700 -0.850 0.000 0.785 43 S N 0.535 116.396 115.700 0.269 0.000 2.672 43 S HA 0.895 5.366 4.470 0.002 0.000 0.276 43 S C -0.242 174.694 174.600 0.560 0.000 1.207 43 S CA -0.636 57.794 58.200 0.383 0.000 1.002 43 S CB 1.482 64.817 63.200 0.226 0.000 0.998 43 S HN 1.000 nan 8.310 nan 0.000 0.542 44 W N -1.207 120.274 121.300 0.301 0.000 3.248 44 W HA 0.609 5.270 4.660 0.002 0.000 0.311 44 W C -2.069 174.670 176.519 0.367 0.000 1.258 44 W CA -0.881 56.643 57.345 0.298 0.000 1.191 44 W CB 0.379 30.007 29.460 0.279 0.000 1.389 44 W HN 0.629 nan 8.180 nan 0.000 0.561 45 T N 1.601 116.383 114.554 0.380 0.000 2.952 45 T HA 0.757 5.109 4.350 0.002 0.000 0.305 45 T C -0.824 173.896 174.700 0.034 0.000 1.064 45 T CA -0.223 61.931 62.100 0.091 0.000 1.008 45 T CB 1.971 70.819 68.868 -0.034 0.000 1.078 45 T HN 0.835 nan 8.240 nan 0.000 0.459 46 A N 2.407 125.181 122.820 -0.076 0.000 2.609 46 A HA 0.913 5.235 4.320 0.002 0.000 0.291 46 A C -1.670 175.691 177.584 -0.372 0.000 1.096 46 A CA -0.753 51.148 52.037 -0.225 0.000 0.684 46 A CB 1.337 20.327 19.000 -0.017 0.000 1.282 46 A HN 0.890 nan 8.150 nan 0.000 0.412 47 I N 0.082 120.399 120.570 -0.422 0.000 2.603 47 I HA 0.786 4.957 4.170 0.002 0.000 0.300 47 I C -1.806 174.144 176.117 -0.279 0.000 1.017 47 I CA -1.014 60.157 61.300 -0.215 0.000 1.098 47 I CB 1.439 39.461 38.000 0.036 0.000 1.279 47 I HN 0.546 nan 8.210 nan 0.000 0.437 48 F N 4.296 124.227 119.950 -0.032 0.000 2.540 48 F HA 0.360 4.889 4.527 0.002 0.000 0.317 48 F C -0.536 175.190 175.800 -0.124 0.000 1.104 48 F CA -0.747 57.227 58.000 -0.043 0.000 0.913 48 F CB 1.559 40.300 39.000 -0.432 0.000 1.170 48 F HN 0.313 nan 8.300 nan 0.000 0.450 49 D N 2.200 122.500 120.400 -0.167 0.000 2.427 49 D HA 0.448 5.090 4.640 0.002 0.000 0.226 49 D C -1.445 174.649 176.300 -0.343 0.000 1.076 49 D CA -0.079 53.610 54.000 -0.519 0.000 0.849 49 D CB 0.720 40.721 40.800 -1.332 0.000 1.052 49 D HN 0.502 nan 8.370 nan 0.000 0.515 50 C N 6.555 125.640 119.300 -0.359 0.000 2.291 50 C HA 0.504 4.965 4.460 0.002 0.000 0.322 50 C C -2.174 172.618 174.990 -0.331 0.000 1.205 50 C CA -1.521 57.205 59.018 -0.487 0.000 1.495 50 C CB 0.748 27.789 27.740 -1.164 0.000 2.127 50 C HN 0.556 nan 8.230 nan 0.000 0.452 51 P HA 0.199 nan 4.420 nan 0.000 0.270 51 P C -0.155 177.114 177.300 -0.052 0.000 1.223 51 P CA 0.150 63.179 63.100 -0.118 0.000 0.785 51 P CB 0.533 32.178 31.700 -0.092 0.000 0.923 52 A N 1.899 124.711 122.820 -0.013 0.000 2.540 52 A HA 0.384 4.706 4.320 0.002 0.000 0.239 52 A C 1.574 179.177 177.584 0.033 0.000 1.061 52 A CA 0.913 52.969 52.037 0.032 0.000 0.758 52 A CB -1.580 17.433 19.000 0.021 0.000 0.991 52 A HN 0.877 nan 8.150 nan 0.000 0.502 53 G N 1.317 110.154 108.800 0.062 0.000 2.234 53 G HA2 -0.218 3.743 3.960 0.002 0.000 0.260 53 G HA3 -0.218 3.743 3.960 0.002 0.000 0.260 53 G C 0.701 175.633 174.900 0.053 0.000 0.987 53 G CA 1.019 46.145 45.100 0.044 0.000 0.625 53 G HN 2.181 nan 8.290 nan 0.000 0.532 54 S N -0.139 115.605 115.700 0.074 0.000 2.600 54 S HA 0.734 5.206 4.470 0.002 0.000 0.265 54 S C 0.226 174.912 174.600 0.142 0.000 1.325 54 S CA 0.866 59.093 58.200 0.045 0.000 1.002 54 S CB 1.924 65.082 63.200 -0.069 0.000 0.921 54 S HN 2.164 nan 8.310 nan 0.000 0.554 55 S N 0.098 115.803 115.700 0.007 0.000 2.565 55 S HA 0.694 5.165 4.470 0.002 0.000 0.269 55 S C -1.432 173.089 174.600 -0.131 0.000 1.153 55 S CA -1.059 57.151 58.200 0.017 0.000 0.835 55 S CB 0.301 63.532 63.200 0.052 0.000 1.122 55 S HN 0.572 nan 8.310 nan 0.000 0.462 56 F N 1.586 121.672 119.950 0.226 0.000 2.425 56 F HA 0.767 5.296 4.527 0.002 0.000 0.331 56 F C 1.112 177.135 175.800 0.372 0.000 1.085 56 F CA -0.183 58.004 58.000 0.311 0.000 1.028 56 F CB 1.486 40.691 39.000 0.342 0.000 1.177 56 F HN 0.986 nan 8.300 nan 0.000 0.487 57 A N 1.687 124.900 122.820 0.654 0.000 2.507 57 A HA 0.493 4.814 4.320 0.002 0.000 0.235 57 A C 0.213 178.215 177.584 0.697 0.000 1.070 57 A CA -0.192 52.200 52.037 0.590 0.000 0.768 57 A CB -0.341 19.009 19.000 0.583 0.000 1.011 57 A HN 1.024 nan 8.150 nan 0.000 0.502 58 A N 2.521 125.593 122.820 0.420 0.000 2.567 58 A HA 0.497 4.818 4.320 0.002 0.000 0.240 58 A C 0.465 178.169 177.584 0.200 0.000 1.053 58 A CA 0.862 53.036 52.037 0.228 0.000 0.755 58 A CB -0.521 18.563 19.000 0.140 0.000 0.978 58 A HN 1.480 nan 8.150 nan 0.000 0.507 59 H N -0.910 118.121 119.070 -0.066 0.000 3.017 59 H HA 0.688 5.245 4.556 0.002 0.000 0.346 59 H C -2.007 173.175 175.328 -0.244 0.000 1.286 59 H CA -1.030 54.809 56.048 -0.349 0.000 1.120 59 H CB 0.926 30.098 29.762 -0.984 0.000 1.860 59 H HN 0.429 nan 8.280 nan 0.000 0.542 60 V N 1.856 121.654 119.914 -0.193 0.000 2.588 60 V HA 0.198 4.320 4.120 0.002 0.000 0.304 60 V C -0.036 175.969 176.094 -0.148 0.000 1.042 60 V CA -0.743 61.467 62.300 -0.151 0.000 0.877 60 V CB 1.544 33.307 31.823 -0.099 0.000 0.996 60 V HN 0.731 nan 8.190 nan 0.000 0.425 61 H N 3.493 122.467 119.070 -0.160 0.000 2.742 61 H HA 0.137 4.694 4.556 0.002 0.000 0.302 61 H C 0.959 176.251 175.328 -0.060 0.000 1.069 61 H CA 0.072 56.069 56.048 -0.085 0.000 1.446 61 H CB 2.086 31.769 29.762 -0.132 0.000 1.462 61 H HN 0.643 nan 8.280 nan 0.000 0.499 62 V N 1.684 121.630 119.914 0.052 0.000 3.306 62 V HA 0.261 4.382 4.120 0.002 0.000 0.264 62 V C 0.892 177.029 176.094 0.072 0.000 1.149 62 V CA 1.098 63.428 62.300 0.051 0.000 1.143 62 V CB 0.070 31.920 31.823 0.045 0.000 0.767 62 V HN 0.694 nan 8.190 nan 0.000 0.476 63 G N 0.118 108.980 108.800 0.103 0.000 2.766 63 G HA2 0.640 4.601 3.960 0.002 0.000 0.288 63 G HA3 0.640 4.601 3.960 0.002 0.000 0.288 63 G C -3.361 171.572 174.900 0.055 0.000 1.408 63 G CA -1.461 43.689 45.100 0.083 0.000 0.852 63 G HN 0.120 nan 8.290 nan 0.000 0.487 64 P HA 0.341 nan 4.420 nan 0.000 0.268 64 P C 0.043 177.275 177.300 -0.114 0.000 1.205 64 P CA 0.232 63.247 63.100 -0.141 0.000 0.771 64 P CB 1.531 33.203 31.700 -0.047 0.000 0.858 65 G N 1.611 110.246 108.800 -0.275 0.000 2.519 65 G HA2 0.583 4.545 3.960 0.002 0.000 0.307 65 G HA3 0.583 4.545 3.960 0.002 0.000 0.307 65 G C -1.423 173.292 174.900 -0.309 0.000 1.266 65 G CA -0.614 44.321 45.100 -0.276 0.000 0.970 65 G HN 0.464 nan 8.290 nan 0.000 0.481 66 E N -0.189 119.871 120.200 -0.233 0.000 2.275 66 E HA 0.380 4.731 4.350 0.002 0.000 0.270 66 E C -1.663 174.887 176.600 -0.083 0.000 0.882 66 E CA -0.718 55.588 56.400 -0.156 0.000 0.758 66 E CB 2.550 32.326 29.700 0.126 0.000 1.195 66 E HN 0.626 nan 8.360 nan 0.000 0.419 67 Y N 0.407 120.626 120.300 -0.134 0.000 2.536 67 Y HA 0.741 5.293 4.550 0.002 0.000 0.347 67 Y C -1.418 174.646 175.900 0.273 0.000 1.000 67 Y CA -1.736 56.429 58.100 0.108 0.000 1.051 67 Y CB 1.246 39.748 38.460 0.071 0.000 1.259 67 Y HN 0.422 nan 8.280 nan 0.000 0.468 68 F N 5.142 125.412 119.950 0.534 0.000 2.500 68 F HA 0.510 5.038 4.527 0.002 0.000 0.349 68 F C -1.851 174.254 175.800 0.508 0.000 1.127 68 F CA -2.385 55.881 58.000 0.443 0.000 0.998 68 F CB 1.230 40.430 39.000 0.333 0.000 1.237 68 F HN 0.655 nan 8.300 nan 0.000 0.439 69 L N 7.009 128.636 121.223 0.672 0.000 2.283 69 L HA 0.322 4.663 4.340 0.002 0.000 0.287 69 L C 1.061 178.028 176.870 0.161 0.000 1.073 69 L CA 0.511 55.583 54.840 0.387 0.000 0.822 69 L CB 0.649 42.901 42.059 0.322 0.000 1.186 69 L HN 0.763 nan 8.230 nan 0.000 0.436 70 T N 1.044 115.567 114.554 -0.051 0.000 3.037 70 T HA 0.176 4.527 4.350 0.002 0.000 0.251 70 T C 0.655 175.348 174.700 -0.011 0.000 1.079 70 T CA 0.055 62.028 62.100 -0.212 0.000 1.067 70 T CB 0.011 68.649 68.868 -0.382 0.000 0.948 70 T HN 0.488 nan 8.240 nan 0.000 0.496 71 K N -0.103 120.334 120.400 0.062 0.000 2.543 71 K HA 0.493 4.814 4.320 0.002 0.000 0.255 71 K C 0.209 176.870 176.600 0.102 0.000 0.934 71 K CA 0.050 56.380 56.287 0.072 0.000 0.810 71 K CB 1.458 33.990 32.500 0.052 0.000 1.315 71 K HN 0.287 nan 8.250 nan 0.000 0.433 72 G N 1.235 110.090 108.800 0.091 0.000 2.496 72 G HA2 -0.196 3.766 3.960 0.002 0.000 0.243 72 G HA3 -0.196 3.766 3.960 0.002 0.000 0.243 72 G C -0.985 173.981 174.900 0.109 0.000 1.176 72 G CA 0.097 45.256 45.100 0.099 0.000 0.940 72 G HN 0.773 nan 8.290 nan 0.000 0.573 76 V N 2.458 122.191 119.914 -0.301 0.000 2.680 76 V HA 0.491 4.612 4.120 0.002 0.000 0.309 76 V C 0.882 176.855 176.094 -0.203 0.000 1.052 76 V CA -0.733 61.358 62.300 -0.348 0.000 0.908 76 V CB 1.965 33.552 31.823 -0.392 0.000 1.001 76 V HN 0.651 nan 8.190 nan 0.000 0.431 77 R N 2.660 123.061 120.500 -0.165 0.000 3.610 77 R HA -0.231 4.110 4.340 0.002 0.000 0.274 77 R C 1.106 177.369 176.300 -0.062 0.000 1.123 77 R CA 0.832 56.900 56.100 -0.053 0.000 0.747 77 R CB -1.610 28.686 30.300 -0.007 0.000 1.149 77 R HN 1.607 nan 8.270 nan 0.000 0.471 78 G N -2.075 106.673 108.800 -0.087 0.000 2.176 78 G HA2 -0.004 3.958 3.960 0.002 0.000 0.232 78 G HA3 -0.004 3.958 3.960 0.002 0.000 0.232 78 G C 0.589 175.445 174.900 -0.074 0.000 0.986 78 G CA -0.015 45.043 45.100 -0.070 0.000 0.643 78 G HN 1.406 nan 8.290 nan 0.000 0.522 79 G N -0.705 108.039 108.800 -0.092 0.000 2.758 79 G HA2 0.092 4.053 3.960 0.002 0.000 0.686 79 G HA3 0.092 4.053 3.960 0.002 0.000 0.686 79 G C 0.478 175.347 174.900 -0.053 0.000 1.389 79 G CA 0.567 45.619 45.100 -0.080 0.000 0.845 79 G HN 0.775 nan 8.290 nan 0.000 0.572 80 K N 0.605 120.980 120.400 -0.042 0.000 2.097 80 K HA 0.001 4.322 4.320 0.002 0.000 0.206 80 K C 2.949 179.537 176.600 -0.021 0.000 1.049 80 K CA 2.177 58.449 56.287 -0.026 0.000 0.933 80 K CB -0.575 31.915 32.500 -0.017 0.000 0.717 80 K HN 1.041 nan 8.250 nan 0.000 0.442 81 A N 0.896 123.703 122.820 -0.023 0.000 1.940 81 A HA -0.123 4.199 4.320 0.002 0.000 0.219 81 A C 2.064 179.637 177.584 -0.018 0.000 1.176 81 A CA 2.000 54.026 52.037 -0.018 0.000 0.631 81 A CB -0.441 18.547 19.000 -0.019 0.000 0.814 81 A HN 0.373 nan 8.150 nan 0.000 0.446 82 A N -2.063 120.743 122.820 -0.023 0.000 2.278 82 A HA 0.442 4.763 4.320 0.002 0.000 0.212 82 A C 1.665 179.238 177.584 -0.019 0.000 1.213 82 A CA 1.057 53.082 52.037 -0.021 0.000 0.840 82 A CB -0.920 18.064 19.000 -0.027 0.000 0.866 82 A HN 1.890 nan 8.150 nan 0.000 0.489 83 G N -2.076 106.714 108.800 -0.017 0.000 2.176 83 G HA2 -0.106 3.855 3.960 0.002 0.000 0.253 83 G HA3 -0.106 3.855 3.960 0.002 0.000 0.253 83 G C 0.852 175.743 174.900 -0.016 0.000 0.979 83 G CA 0.445 45.536 45.100 -0.014 0.000 0.641 83 G HN 1.252 nan 8.290 nan 0.000 0.530 84 G N -1.016 107.769 108.800 -0.025 0.000 2.975 84 G HA2 0.555 4.516 3.960 0.002 0.000 0.159 84 G HA3 0.555 4.516 3.960 0.002 0.000 0.159 84 G C -0.633 174.249 174.900 -0.030 0.000 1.525 84 G CA 0.413 45.494 45.100 -0.032 0.000 1.075 84 G HN 0.283 nan 8.290 nan 0.000 0.574 85 D N -1.363 119.010 120.400 -0.045 0.000 2.645 85 D HA 0.494 5.136 4.640 0.002 0.000 0.228 85 D C -1.203 175.060 176.300 -0.061 0.000 1.148 85 D CA -0.124 53.856 54.000 -0.034 0.000 0.860 85 D CB 2.292 43.087 40.800 -0.008 0.000 1.548 85 D HN 0.118 nan 8.370 nan 0.000 0.460 86 T N 0.735 115.265 114.554 -0.041 0.000 2.864 86 T HA 0.556 4.907 4.350 0.002 0.000 0.310 86 T C -0.215 174.474 174.700 -0.019 0.000 1.040 86 T CA -0.466 61.601 62.100 -0.055 0.000 0.977 86 T CB 1.058 69.902 68.868 -0.041 0.000 0.976 86 T HN 0.410 nan 8.240 nan 0.000 0.459 87 A N 4.431 127.234 122.820 -0.029 0.000 2.363 87 A HA 0.768 5.090 4.320 0.002 0.000 0.270 87 A C -0.159 177.453 177.584 0.048 0.000 1.121 87 A CA -0.446 51.619 52.037 0.048 0.000 0.800 87 A CB 0.070 19.118 19.000 0.080 0.000 1.052 87 A HN 0.866 nan 8.150 nan 0.000 0.493 88 I N 1.909 122.531 120.570 0.085 0.000 2.466 88 I HA 0.440 4.611 4.170 0.002 0.000 0.289 88 I C 0.667 176.859 176.117 0.125 0.000 1.026 88 I CA -0.577 60.774 61.300 0.086 0.000 1.078 88 I CB 1.919 39.959 38.000 0.066 0.000 1.249 88 I HN 0.745 nan 8.210 nan 0.000 0.429 89 A N 8.004 130.903 122.820 0.131 0.000 2.511 89 A HA 0.440 4.761 4.320 0.002 0.000 0.242 89 A C -2.192 175.479 177.584 0.145 0.000 1.069 89 A CA -0.740 51.392 52.037 0.159 0.000 0.763 89 A CB -0.553 18.524 19.000 0.127 0.000 1.001 89 A HN 0.484 nan 8.150 nan 0.000 0.498 90 P HA 0.446 nan 4.420 nan 0.000 0.287 90 P C -0.137 177.338 177.300 0.292 0.000 1.294 90 P CA 0.173 63.449 63.100 0.293 0.000 0.776 90 P CB 1.276 33.173 31.700 0.328 0.000 0.889 91 G N 2.053 111.075 108.800 0.370 0.000 2.571 91 G HA2 0.518 4.479 3.960 0.002 0.000 0.304 91 G HA3 0.518 4.479 3.960 0.002 0.000 0.304 91 G C -2.265 172.876 174.900 0.402 0.000 1.314 91 G CA -0.577 44.718 45.100 0.325 0.000 0.975 91 G HN 0.467 nan 8.290 nan 0.000 0.485 92 Y N 0.812 121.165 120.300 0.088 0.000 2.429 92 Y HA 0.716 5.267 4.550 0.002 0.000 0.342 92 Y C 0.086 175.767 175.900 -0.365 0.000 1.004 92 Y CA -0.801 57.237 58.100 -0.104 0.000 1.075 92 Y CB 2.329 40.707 38.460 -0.137 0.000 1.214 92 Y HN 0.771 nan 8.280 nan 0.000 0.455 93 G N 4.059 111.649 108.800 -2.017 0.000 2.662 93 G HA2 0.361 4.323 3.960 0.002 0.000 0.302 93 G HA3 0.361 4.323 3.960 0.002 0.000 0.302 93 G C -2.659 171.367 174.900 -1.456 0.000 1.389 93 G CA -0.738 43.329 45.100 -1.721 0.000 0.998 93 G HN 0.638 nan 8.290 nan 0.000 0.502 94 Y N 1.964 121.795 120.300 -0.781 0.000 2.369 94 Y HA 0.491 5.042 4.550 0.002 0.000 0.337 94 Y C -0.269 175.494 175.900 -0.229 0.000 0.961 94 Y CA -0.874 57.001 58.100 -0.374 0.000 1.186 94 Y CB 1.295 39.693 38.460 -0.103 0.000 1.139 94 Y HN 0.311 nan 8.280 nan 0.000 0.494 95 E N 4.647 124.469 120.200 -0.631 0.000 2.081 95 E HA 0.193 4.544 4.350 0.002 0.000 0.276 95 E C -0.426 175.722 176.600 -0.754 0.000 0.950 95 E CA -0.317 55.762 56.400 -0.535 0.000 0.776 95 E CB 1.147 30.604 29.700 -0.404 0.000 1.094 95 E HN 0.734 nan 8.360 nan 0.000 0.402 96 S N 1.098 116.452 115.700 -0.577 0.000 2.593 96 S HA 0.450 4.922 4.470 0.002 0.000 0.269 96 S C 0.590 175.045 174.600 -0.241 0.000 1.334 96 S CA -0.828 57.114 58.200 -0.430 0.000 1.015 96 S CB 1.128 64.269 63.200 -0.099 0.000 0.912 96 S HN 0.518 nan 8.310 nan 0.000 0.541 97 A N 1.879 124.626 122.820 -0.123 0.000 2.584 97 A HA 0.263 4.584 4.320 0.002 0.000 0.239 97 A C 0.909 178.468 177.584 -0.043 0.000 1.043 97 A CA 0.368 52.380 52.037 -0.041 0.000 0.756 97 A CB -1.233 17.772 19.000 0.008 0.000 0.963 97 A HN 1.191 nan 8.150 nan 0.000 0.511 98 N N -1.685 116.999 118.700 -0.027 0.000 2.948 98 N HA -0.153 4.588 4.740 0.002 0.000 0.239 98 N C 0.092 175.555 175.510 -0.079 0.000 0.954 98 N CA 1.189 54.217 53.050 -0.037 0.000 0.941 98 N CB -2.014 36.459 38.487 -0.023 0.000 1.101 98 N HN 1.378 nan 8.380 nan 0.000 0.579 99 A N 0.607 123.345 122.820 -0.137 0.000 2.520 99 A HA 0.375 4.696 4.320 0.002 0.000 0.245 99 A C 0.469 177.890 177.584 -0.271 0.000 1.072 99 A CA 0.403 52.303 52.037 -0.229 0.000 0.761 99 A CB 0.230 18.979 19.000 -0.418 0.000 1.004 99 A HN 0.273 nan 8.150 nan 0.000 0.499 100 R N 1.807 122.193 120.500 -0.190 0.000 2.255 100 R HA 0.380 4.721 4.340 0.002 0.000 0.326 100 R C -1.026 175.219 176.300 -0.093 0.000 0.986 100 R CA -0.117 55.887 56.100 -0.160 0.000 0.847 100 R CB 0.961 31.212 30.300 -0.081 0.000 1.111 100 R HN 0.867 nan 8.270 nan 0.000 0.452 101 H N 1.891 120.789 119.070 -0.287 0.000 2.632 101 H HA 0.099 4.656 4.556 0.002 0.000 0.258 101 H C -0.226 174.899 175.328 -0.338 0.000 1.278 101 H CA -0.690 55.140 56.048 -0.362 0.000 1.352 101 H CB 1.094 30.484 29.762 -0.620 0.000 1.418 101 H HN 0.605 nan 8.280 nan 0.000 0.513 102 D N 1.574 121.943 120.400 -0.051 0.000 2.144 102 D HA -0.088 4.553 4.640 0.002 0.000 0.200 102 D C 0.623 176.939 176.300 0.026 0.000 0.978 102 D CA 1.422 55.411 54.000 -0.017 0.000 0.833 102 D CB 0.526 41.323 40.800 -0.005 0.000 0.961 102 D HN 0.386 nan 8.370 nan 0.000 0.470 103 K N 0.396 120.797 120.400 0.002 0.000 2.897 103 K HA 0.130 4.452 4.320 0.002 0.000 0.243 103 K C -1.358 175.216 176.600 -0.044 0.000 1.189 103 K CA -0.154 56.150 56.287 0.028 0.000 1.032 103 K CB 0.669 33.182 32.500 0.021 0.000 1.302 103 K HN -0.254 nan 8.250 nan 0.000 0.568 104 T N 3.306 117.843 114.554 -0.027 0.000 2.799 104 T HA 0.109 4.461 4.350 0.002 0.000 0.296 104 T C -0.344 174.240 174.700 -0.193 0.000 0.947 104 T CA 0.126 62.114 62.100 -0.186 0.000 1.141 104 T CB 0.512 69.278 68.868 -0.171 0.000 0.891 104 T HN 0.619 nan 8.240 nan 0.000 0.533 105 E N 1.999 121.932 120.200 -0.446 0.000 2.446 105 E HA 0.590 4.941 4.350 0.002 0.000 0.276 105 E C -1.653 174.519 176.600 -0.713 0.000 0.969 105 E CA -1.140 55.016 56.400 -0.407 0.000 0.800 105 E CB 1.307 30.925 29.700 -0.137 0.000 1.341 105 E HN 0.372 nan 8.360 nan 0.000 0.460 106 F N 0.867 120.779 119.950 -0.063 0.000 2.513 106 F HA 0.325 4.854 4.527 0.002 0.000 0.358 106 F C -1.876 173.899 175.800 -0.041 0.000 1.118 106 F CA -2.154 55.812 58.000 -0.055 0.000 1.037 106 F CB 2.016 40.989 39.000 -0.045 0.000 1.276 106 F HN 0.327 nan 8.300 nan 0.000 0.446 107 P HA -0.063 nan 4.420 nan 0.000 0.226 107 P C 0.183 177.518 177.300 0.057 0.000 1.153 107 P CA 0.986 64.109 63.100 0.038 0.000 0.777 107 P CB 0.414 32.116 31.700 0.002 0.000 0.794 108 V N -5.121 114.846 119.914 0.089 0.000 3.141 108 V HA 0.859 4.981 4.120 0.002 0.000 0.312 108 V C -0.537 175.606 176.094 0.082 0.000 1.157 108 V CA -1.817 60.524 62.300 0.069 0.000 1.041 108 V CB 1.180 33.035 31.823 0.054 0.000 1.071 108 V HN -0.010 nan 8.190 nan 0.000 0.441 109 A N 1.504 124.344 122.820 0.033 0.000 2.520 109 A HA 0.669 4.991 4.320 0.002 0.000 0.245 109 A C 0.416 178.002 177.584 0.003 0.000 1.072 109 A CA 0.428 52.460 52.037 -0.009 0.000 0.761 109 A CB -0.592 18.393 19.000 -0.026 0.000 1.004 109 A HN 1.237 nan 8.150 nan 0.000 0.499 110 S N 0.596 116.267 115.700 -0.048 0.000 2.618 110 S HA 0.668 5.139 4.470 0.002 0.000 0.277 110 S C -0.832 173.751 174.600 -0.028 0.000 1.138 110 S CA -0.719 57.488 58.200 0.011 0.000 0.844 110 S CB 1.883 65.158 63.200 0.125 0.000 1.127 110 S HN 0.835 nan 8.310 nan 0.000 0.474 111 E N 0.756 121.012 120.200 0.093 0.000 2.308 111 E HA 0.600 4.951 4.350 0.002 0.000 0.275 111 E C -1.929 174.856 176.600 0.308 0.000 0.890 111 E CA -0.685 55.796 56.400 0.136 0.000 0.754 111 E CB 1.273 31.032 29.700 0.099 0.000 1.207 111 E HN 0.545 nan 8.360 nan 0.000 0.426 112 F N 2.372 122.444 119.950 0.203 0.000 2.619 112 F HA 0.570 5.098 4.527 0.002 0.000 0.308 112 F C -1.888 174.160 175.800 0.413 0.000 1.097 112 F CA -0.950 57.207 58.000 0.262 0.000 0.953 112 F CB 0.799 39.941 39.000 0.237 0.000 1.287 112 F HN 0.460 nan 8.300 nan 0.000 0.446 116 F N 1.970 121.684 119.950 -0.393 0.000 2.518 116 F HA 0.602 5.130 4.527 0.002 0.000 0.323 116 F C -0.435 175.246 175.800 -0.199 0.000 1.129 116 F CA -0.827 56.921 58.000 -0.420 0.000 0.920 116 F CB 1.299 39.680 39.000 -1.032 0.000 1.160 116 F HN 0.389 nan 8.300 nan 0.000 0.440 117 L N 4.046 125.344 121.223 0.126 0.000 2.268 117 L HA 0.816 5.157 4.340 0.002 0.000 0.289 117 L C 0.240 177.254 176.870 0.240 0.000 1.064 117 L CA 0.269 55.214 54.840 0.175 0.000 0.824 117 L CB -0.047 42.086 42.059 0.124 0.000 1.202 117 L HN 0.840 nan 8.230 nan 0.000 0.433 118 G N 5.130 114.136 108.800 0.344 0.000 2.728 118 G HA2 -0.129 3.832 3.960 0.002 0.000 0.294 118 G HA3 -0.129 3.832 3.960 0.002 0.000 0.294 118 G C -3.036 172.138 174.900 0.456 0.000 1.342 118 G CA -0.514 44.793 45.100 0.345 0.000 0.866 118 G HN 0.646 nan 8.290 nan 0.000 0.534 119 P HA 0.551 nan 4.420 nan 0.000 0.276 119 P C -0.096 177.251 177.300 0.079 0.000 1.261 119 P CA -0.473 62.749 63.100 0.204 0.000 0.800 119 P CB 0.706 32.444 31.700 0.064 0.000 1.066 120 L N 0.545 121.737 121.223 -0.051 0.000 2.295 120 L HA 0.367 4.709 4.340 0.002 0.000 0.285 120 L C 0.524 177.214 176.870 -0.300 0.000 1.035 120 L CA -0.373 54.273 54.840 -0.323 0.000 0.806 120 L CB 1.045 42.724 42.059 -0.635 0.000 1.214 120 L HN 0.230 nan 8.230 nan 0.000 0.426 121 T N 2.946 117.337 114.554 -0.273 0.000 2.738 121 T HA 0.416 4.767 4.350 0.002 0.000 0.298 121 T C -0.252 174.309 174.700 -0.232 0.000 0.962 121 T CA -0.240 61.768 62.100 -0.154 0.000 0.972 121 T CB -0.057 68.768 68.868 -0.070 0.000 0.928 121 T HN 0.083 nan 8.240 nan 0.000 0.474 122 F N 3.301 123.223 119.950 -0.047 0.000 2.427 122 F HA 0.453 4.981 4.527 0.002 0.000 0.352 122 F C 0.757 176.604 175.800 0.079 0.000 1.100 122 F CA -0.639 57.390 58.000 0.049 0.000 1.191 122 F CB 0.727 39.746 39.000 0.032 0.000 1.128 122 F HN 0.302 nan 8.300 nan 0.000 0.533 123 V N 0.344 120.390 119.914 0.221 0.000 2.960 123 V HA 0.606 4.728 4.120 0.002 0.000 0.315 123 V C -0.466 175.714 176.094 0.144 0.000 1.087 123 V CA -1.526 60.857 62.300 0.138 0.000 0.982 123 V CB 1.711 33.572 31.823 0.064 0.000 1.039 123 V HN 0.651 nan 8.190 nan 0.000 0.437 124 K N 2.282 122.745 120.400 0.104 0.000 2.120 124 K HA 0.377 4.699 4.320 0.002 0.000 0.245 124 K C -1.877 174.761 176.600 0.064 0.000 1.024 124 K CA -1.270 55.068 56.287 0.084 0.000 0.906 124 K CB 0.502 33.040 32.500 0.064 0.000 1.051 124 K HN 0.438 nan 8.250 nan 0.000 0.491 125 P HA -0.196 nan 4.420 nan 0.000 0.218 125 P C 0.299 177.617 177.300 0.029 0.000 1.148 125 P CA 1.374 64.498 63.100 0.040 0.000 0.822 125 P CB 0.017 31.737 31.700 0.034 0.000 0.784 126 D N -1.859 118.558 120.400 0.029 0.000 2.363 126 D HA 0.045 4.686 4.640 0.002 0.000 0.226 126 D C 1.431 177.743 176.300 0.021 0.000 1.020 126 D CA 0.846 54.859 54.000 0.022 0.000 0.892 126 D CB -0.996 39.816 40.800 0.020 0.000 0.900 126 D HN 0.246 nan 8.370 nan 0.000 0.531 127 G N -0.712 108.104 108.800 0.027 0.000 2.175 127 G HA2 -0.269 3.692 3.960 0.002 0.000 0.244 127 G HA3 -0.269 3.692 3.960 0.002 0.000 0.244 127 G C 0.324 175.241 174.900 0.028 0.000 0.982 127 G CA 0.139 45.252 45.100 0.022 0.000 0.641 127 G HN 0.421 nan 8.290 nan 0.000 0.527 128 S N 3.037 118.757 115.700 0.034 0.000 2.560 128 S HA 0.456 4.927 4.470 0.002 0.000 0.284 128 S C -1.726 172.905 174.600 0.051 0.000 1.327 128 S CA -0.208 58.014 58.200 0.037 0.000 1.055 128 S CB 1.335 64.558 63.200 0.037 0.000 0.868 128 S HN 0.425 nan 8.310 nan 0.000 0.506 129 P HA 0.252 nan 4.420 nan 0.000 0.276 129 P C 0.155 177.505 177.300 0.084 0.000 1.235 129 P CA -0.195 62.943 63.100 0.063 0.000 0.772 129 P CB 0.623 32.350 31.700 0.044 0.000 0.871 130 I N 1.783 122.431 120.570 0.130 0.000 2.512 130 I HA 0.159 4.330 4.170 0.002 0.000 0.247 130 I C 1.042 177.252 176.117 0.155 0.000 1.094 130 I CA 0.814 62.206 61.300 0.153 0.000 1.427 130 I CB 0.005 38.141 38.000 0.227 0.000 1.149 130 I HN 0.369 nan 8.210 nan 0.000 0.438 131 A N 0.113 123.041 122.820 0.180 0.000 2.566 131 A HA 0.636 4.957 4.320 0.002 0.000 0.297 131 A C -1.296 176.331 177.584 0.071 0.000 1.059 131 A CA -0.350 51.762 52.037 0.126 0.000 0.691 131 A CB 1.400 20.517 19.000 0.195 0.000 1.282 131 A HN -0.139 nan 8.150 nan 0.000 0.401 132 V N 3.790 123.709 119.914 0.009 0.000 2.328 132 V HA 0.386 4.508 4.120 0.002 0.000 0.278 132 V C -0.570 175.473 176.094 -0.085 0.000 1.021 132 V CA -0.345 61.939 62.300 -0.027 0.000 0.838 132 V CB 0.986 32.798 31.823 -0.019 0.000 0.999 132 V HN 0.654 nan 8.190 nan 0.000 0.447 133 I N 4.990 125.492 120.570 -0.113 0.000 2.354 133 I HA 0.623 4.794 4.170 0.002 0.000 0.286 133 I C 0.704 176.674 176.117 -0.245 0.000 1.007 133 I CA 0.250 61.421 61.300 -0.215 0.000 1.167 133 I CB 1.096 38.936 38.000 -0.266 0.000 1.320 133 I HN 0.678 nan 8.210 nan 0.000 0.458 134 G N 5.846 114.439 108.800 -0.346 0.000 3.209 134 G HA2 0.335 4.296 3.960 0.002 0.000 0.236 134 G HA3 0.335 4.296 3.960 0.002 0.000 0.236 134 G C 0.737 175.201 174.900 -0.726 0.000 1.329 134 G CA -0.457 44.430 45.100 -0.356 0.000 1.015 134 G HN 0.645 nan 8.290 nan 0.000 0.571 135 W N 0.556 121.548 121.300 -0.514 0.000 2.321 135 W HA -0.131 4.530 4.660 0.002 0.000 0.306 135 W C 1.501 177.838 176.519 -0.304 0.000 1.217 135 W CA 1.975 59.047 57.345 -0.455 0.000 1.257 135 W CB -0.489 28.937 29.460 -0.057 0.000 1.145 135 W HN 0.592 nan 8.180 nan 0.000 0.509 136 E N 1.146 120.509 120.200 -1.395 0.000 2.216 136 E HA -0.176 4.175 4.350 0.002 0.000 0.192 136 E C 1.414 177.650 176.600 -0.606 0.000 0.988 136 E CA 1.414 57.038 56.400 -1.292 0.000 0.834 136 E CB -0.963 27.724 29.700 -1.687 0.000 0.772 136 E HN 0.273 nan 8.360 nan 0.000 0.479 137 D N 1.697 121.771 120.400 -0.543 0.000 2.117 137 D HA -0.064 4.577 4.640 0.002 0.000 0.198 137 D C 1.952 178.098 176.300 -0.256 0.000 0.982 137 D CA 1.672 55.461 54.000 -0.351 0.000 0.828 137 D CB -0.121 40.475 40.800 -0.339 0.000 0.967 137 D HN 0.337 nan 8.370 nan 0.000 0.464 138 A N 1.353 123.956 122.820 -0.362 0.000 1.883 138 A HA -0.269 4.052 4.320 0.002 0.000 0.217 138 A C 2.202 179.881 177.584 0.158 0.000 1.186 138 A CA 1.966 53.957 52.037 -0.078 0.000 0.624 138 A CB -0.869 17.913 19.000 -0.363 0.000 0.822 138 A HN 0.238 nan 8.150 nan 0.000 0.444 139 Q N -0.698 119.113 119.800 0.019 0.000 2.061 139 Q HA -0.137 4.204 4.340 0.002 0.000 0.204 139 Q C 2.050 178.123 176.000 0.122 0.000 0.984 139 Q CA 1.888 57.753 55.803 0.103 0.000 0.846 139 Q CB -0.589 28.198 28.738 0.081 0.000 0.902 139 Q HN 0.572 nan 8.270 nan 0.000 0.421 140 G N 0.021 108.828 108.800 0.012 0.000 2.422 140 G HA2 -0.214 3.747 3.960 0.002 0.000 0.218 140 G HA3 -0.214 3.747 3.960 0.002 0.000 0.218 140 G C 1.399 176.337 174.900 0.064 0.000 1.146 140 G CA 0.791 45.891 45.100 0.001 0.000 0.769 140 G HN 0.502 nan 8.290 nan 0.000 0.547 141 A N -0.406 122.497 122.820 0.138 0.000 2.016 141 A HA 0.082 4.403 4.320 0.002 0.000 0.217 141 A C 2.088 179.905 177.584 0.387 0.000 1.162 141 A CA 1.114 53.275 52.037 0.206 0.000 0.662 141 A CB -0.526 18.571 19.000 0.162 0.000 0.812 141 A HN 0.614 nan 8.150 nan 0.000 0.450 142 W N 0.396 121.822 121.300 0.211 0.000 2.494 142 W HA 0.034 4.695 4.660 0.002 0.000 0.286 142 W C 2.033 178.551 176.519 -0.002 0.000 1.218 142 W CA 1.046 58.428 57.345 0.061 0.000 1.313 142 W CB 0.045 29.407 29.460 -0.163 0.000 1.105 142 W HN 0.388 nan 8.180 nan 0.000 0.561 143 A N 0.923 123.742 122.820 -0.001 0.000 2.014 143 A HA 0.333 4.654 4.320 0.002 0.000 0.218 143 A C 0.876 178.362 177.584 -0.163 0.000 1.163 143 A CA 1.652 53.628 52.037 -0.101 0.000 0.652 143 A CB -0.615 18.394 19.000 0.015 0.000 0.808 143 A HN 0.253 nan 8.150 nan 0.000 0.449 144 A N 0.000 122.747 122.820 -0.121 0.000 2.254 144 A HA 0.000 4.321 4.320 0.002 0.000 0.244 144 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 144 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486