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 1uxm_1_I DATA FIRST_RESID 1 DATA SEQUENCE ATKVVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.044 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 T N 0.283 114.868 114.554 0.053 0.000 2.901 2 T HA 0.170 4.520 4.350 -0.000 0.000 0.252 2 T C 0.728 175.491 174.700 0.104 0.000 1.035 2 T CA 1.126 63.271 62.100 0.074 0.000 1.142 2 T CB -0.067 68.840 68.868 0.066 0.000 0.869 2 T HN 0.581 nan 8.240 nan 0.000 0.442 3 K N 0.979 121.435 120.400 0.093 0.000 2.345 3 K HA 0.727 5.046 4.320 -0.000 0.000 0.255 3 K C -1.596 175.051 176.600 0.079 0.000 0.934 3 K CA -0.547 55.809 56.287 0.115 0.000 0.801 3 K CB 3.031 35.601 32.500 0.116 0.000 1.137 3 K HN -0.061 nan 8.250 nan 0.000 0.424 4 V N 2.270 122.244 119.914 0.100 0.000 3.078 4 V HA 0.550 4.670 4.120 -0.000 0.000 0.311 4 V C -1.190 174.967 176.094 0.104 0.000 1.138 4 V CA -0.877 61.459 62.300 0.059 0.000 1.007 4 V CB 2.465 34.279 31.823 -0.014 0.000 1.045 4 V HN 0.538 nan 8.190 nan 0.000 0.432 5 V N 2.441 122.392 119.914 0.062 0.000 3.049 5 V HA 0.788 4.907 4.120 -0.000 0.000 0.309 5 V C -1.525 174.610 176.094 0.069 0.000 1.148 5 V CA -0.342 61.998 62.300 0.067 0.000 0.990 5 V CB 2.143 33.961 31.823 -0.008 0.000 1.039 5 V HN 1.130 nan 8.190 nan 0.000 0.430 6 C N 5.205 124.562 119.300 0.095 0.000 2.551 6 C HA 0.780 5.240 4.460 -0.000 0.000 0.332 6 C C -0.970 174.042 174.990 0.036 0.000 1.139 6 C CA -0.319 58.742 59.018 0.071 0.000 1.328 6 C CB 0.784 28.619 27.740 0.158 0.000 1.903 6 C HN 0.820 nan 8.230 nan 0.000 0.459 7 V N 7.062 126.981 119.914 0.009 0.000 2.370 7 V HA 0.418 4.538 4.120 -0.000 0.000 0.279 7 V C -0.299 175.796 176.094 0.001 0.000 1.029 7 V CA -0.457 61.843 62.300 -0.001 0.000 0.870 7 V CB 1.196 33.013 31.823 -0.010 0.000 0.984 7 V HN 0.678 nan 8.190 nan 0.000 0.451 8 L N 6.261 127.487 121.223 0.005 0.000 2.290 8 L HA 0.543 4.883 4.340 -0.000 0.000 0.284 8 L C 0.177 177.041 176.870 -0.011 0.000 1.078 8 L CA 0.222 55.063 54.840 0.001 0.000 0.815 8 L CB 0.671 42.741 42.059 0.019 0.000 1.162 8 L HN 0.619 nan 8.230 nan 0.000 0.435 9 K N 1.061 121.450 120.400 -0.018 0.000 2.512 9 K HA 0.861 5.180 4.320 -0.000 0.000 0.263 9 K C -0.351 176.234 176.600 -0.023 0.000 0.966 9 K CA -0.756 55.520 56.287 -0.019 0.000 0.851 9 K CB 2.734 35.224 32.500 -0.017 0.000 1.395 9 K HN 0.725 nan 8.250 nan 0.000 0.440 10 G N -0.160 108.628 108.800 -0.020 0.000 2.753 10 G HA2 0.141 4.101 3.960 -0.000 0.000 0.303 10 G HA3 0.141 4.101 3.960 -0.000 0.000 0.303 10 G C -0.794 174.098 174.900 -0.013 0.000 1.242 10 G CA -0.392 44.696 45.100 -0.020 0.000 0.810 10 G HN 0.512 nan 8.290 nan 0.000 0.515 11 D N -0.269 120.126 120.400 -0.009 0.000 2.354 11 D HA 0.184 4.824 4.640 -0.000 0.000 0.209 11 D C 1.482 177.780 176.300 -0.003 0.000 1.015 11 D CA 0.927 54.924 54.000 -0.005 0.000 0.867 11 D CB 0.735 41.534 40.800 -0.001 0.000 0.933 11 D HN 0.428 nan 8.370 nan 0.000 0.520 12 G N 1.110 109.908 108.800 -0.004 0.000 2.849 12 G HA2 0.310 4.270 3.960 -0.000 0.000 0.174 12 G HA3 0.310 4.270 3.960 -0.000 0.000 0.174 12 G C -1.665 173.231 174.900 -0.008 0.000 1.370 12 G CA -0.439 44.659 45.100 -0.003 0.000 1.040 12 G HN -0.068 nan 8.290 nan 0.000 0.582 13 P HA 0.208 nan 4.420 nan 0.000 0.262 13 P C -0.158 177.129 177.300 -0.022 0.000 1.304 13 P CA -0.074 63.018 63.100 -0.013 0.000 0.859 13 P CB 0.455 32.149 31.700 -0.010 0.000 1.310 14 V N 2.905 122.803 119.914 -0.026 0.000 2.405 14 V HA 0.145 4.265 4.120 -0.000 0.000 0.264 14 V C 0.462 176.536 176.094 -0.033 0.000 1.048 14 V CA 0.305 62.580 62.300 -0.041 0.000 0.966 14 V CB -0.045 31.748 31.823 -0.051 0.000 1.015 14 V HN 0.316 nan 8.190 nan 0.000 0.477 15 Q N 4.138 123.918 119.800 -0.034 0.000 2.482 15 Q HA 0.885 5.224 4.340 -0.000 0.000 0.286 15 Q C -0.435 175.549 176.000 -0.027 0.000 1.007 15 Q CA -0.866 54.922 55.803 -0.025 0.000 0.801 15 Q CB 2.834 31.560 28.738 -0.021 0.000 1.455 15 Q HN 0.702 nan 8.270 nan 0.000 0.398 16 G N 0.440 109.228 108.800 -0.020 0.000 2.428 16 G HA2 0.581 4.540 3.960 -0.000 0.000 0.304 16 G HA3 0.581 4.540 3.960 -0.000 0.000 0.304 16 G C -1.858 173.029 174.900 -0.023 0.000 1.303 16 G CA -0.818 44.267 45.100 -0.025 0.000 0.825 16 G HN 0.562 nan 8.290 nan 0.000 0.484 17 I N 0.568 121.113 120.570 -0.042 0.000 2.571 17 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 17 I C -1.133 174.914 176.117 -0.116 0.000 1.115 17 I CA -0.731 60.532 61.300 -0.061 0.000 1.045 17 I CB 2.189 40.146 38.000 -0.071 0.000 1.238 17 I HN 0.183 nan 8.210 nan 0.000 0.424 18 I N 4.859 125.363 120.570 -0.110 0.000 2.498 18 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 18 I C -0.519 175.393 176.117 -0.341 0.000 1.032 18 I CA -0.743 60.414 61.300 -0.238 0.000 1.073 18 I CB 1.773 39.724 38.000 -0.080 0.000 1.251 18 I HN 0.575 nan 8.210 nan 0.000 0.426 19 N N 5.403 123.656 118.700 -0.745 0.000 2.466 19 N HA 0.701 5.441 4.740 -0.000 0.000 0.294 19 N C -1.368 173.709 175.510 -0.723 0.000 1.129 19 N CA -0.316 52.246 53.050 -0.814 0.000 0.931 19 N CB 1.580 39.049 38.487 -1.696 0.000 1.193 19 N HN 0.234 nan 8.380 nan 0.000 0.500 20 F N 0.074 119.874 119.950 -0.251 0.000 2.569 20 F HA 0.417 4.944 4.527 -0.001 0.000 0.312 20 F C -0.121 175.759 175.800 0.133 0.000 1.109 20 F CA -0.743 57.265 58.000 0.013 0.000 0.919 20 F CB 2.045 41.052 39.000 0.013 0.000 1.211 20 F HN 0.381 nan 8.300 nan 0.000 0.446 21 E N 2.962 123.419 120.200 0.430 0.000 2.308 21 E HA 0.399 4.748 4.350 -0.000 0.000 0.275 21 E C -1.970 174.771 176.600 0.235 0.000 0.890 21 E CA -0.658 55.941 56.400 0.331 0.000 0.754 21 E CB 2.375 32.316 29.700 0.401 0.000 1.207 21 E HN 0.745 nan 8.360 nan 0.000 0.426 22 Q N 3.593 123.493 119.800 0.167 0.000 2.305 22 Q HA 0.331 4.671 4.340 -0.000 0.000 0.271 22 Q C -0.429 175.623 176.000 0.088 0.000 1.046 22 Q CA -0.503 55.373 55.803 0.122 0.000 0.798 22 Q CB 1.690 30.496 28.738 0.113 0.000 1.286 22 Q HN 0.614 nan 8.270 nan 0.000 0.435 23 K N 1.520 121.961 120.400 0.067 0.000 2.335 23 K HA 0.164 4.484 4.320 -0.000 0.000 0.195 23 K C -0.284 176.339 176.600 0.038 0.000 1.058 23 K CA 0.543 56.859 56.287 0.049 0.000 0.988 23 K CB 0.772 33.295 32.500 0.038 0.000 0.880 23 K HN 0.485 nan 8.250 nan 0.000 0.513 24 E N -0.553 119.670 120.200 0.038 0.000 2.336 24 E HA 0.084 4.434 4.350 -0.000 0.000 0.267 24 E C 0.398 177.016 176.600 0.030 0.000 0.906 24 E CA -0.283 56.134 56.400 0.029 0.000 0.781 24 E CB 1.929 31.642 29.700 0.022 0.000 1.261 24 E HN -0.024 nan 8.360 nan 0.000 0.436 25 S N 1.705 117.418 115.700 0.021 0.000 2.355 25 S HA -0.158 4.311 4.470 -0.000 0.000 0.222 25 S C 1.272 175.879 174.600 0.012 0.000 1.031 25 S CA 1.205 59.415 58.200 0.017 0.000 0.993 25 S CB -0.147 63.059 63.200 0.010 0.000 0.859 25 S HN 0.488 nan 8.310 nan 0.000 0.453 26 N N 2.716 121.421 118.700 0.008 0.000 2.623 26 N HA 0.317 5.057 4.740 -0.000 0.000 0.263 26 N C -0.222 175.297 175.510 0.015 0.000 1.218 26 N CA 0.218 53.270 53.050 0.004 0.000 0.949 26 N CB -0.285 38.201 38.487 -0.001 0.000 1.270 26 N HN 0.593 nan 8.380 nan 0.000 0.507 27 G N 0.233 109.049 108.800 0.027 0.000 2.619 27 G HA2 0.469 4.428 3.960 -0.000 0.000 0.296 27 G HA3 0.469 4.428 3.960 -0.000 0.000 0.296 27 G C -3.026 171.908 174.900 0.056 0.000 1.334 27 G CA -1.208 43.914 45.100 0.037 0.000 0.934 27 G HN 0.071 nan 8.290 nan 0.000 0.476 28 P HA 0.174 nan 4.420 nan 0.000 0.266 28 P C -0.326 177.035 177.300 0.100 0.000 1.195 28 P CA -0.069 63.076 63.100 0.075 0.000 0.768 28 P CB 1.396 33.131 31.700 0.059 0.000 0.838 29 V N 4.369 124.364 119.914 0.134 0.000 2.394 29 V HA 0.219 4.338 4.120 -0.000 0.000 0.282 29 V C 0.755 176.963 176.094 0.190 0.000 1.031 29 V CA -0.499 61.912 62.300 0.185 0.000 0.881 29 V CB 0.991 32.961 31.823 0.243 0.000 0.982 29 V HN 0.428 nan 8.190 nan 0.000 0.451 30 K N 3.300 123.824 120.400 0.207 0.000 2.258 30 K HA 0.531 4.851 4.320 -0.000 0.000 0.284 30 K C -0.631 176.155 176.600 0.309 0.000 1.051 30 K CA -0.214 56.203 56.287 0.217 0.000 0.923 30 K CB 1.711 34.308 32.500 0.162 0.000 1.046 30 K HN 0.536 nan 8.250 nan 0.000 0.474 31 V N 5.253 125.288 119.914 0.202 0.000 2.407 31 V HA 0.721 4.841 4.120 -0.000 0.000 0.291 31 V C -1.751 174.417 176.094 0.122 0.000 1.018 31 V CA -0.404 61.876 62.300 -0.033 0.000 0.842 31 V CB 0.193 31.794 31.823 -0.371 0.000 0.996 31 V HN 0.885 nan 8.190 nan 0.000 0.426 32 W N 5.097 126.269 121.300 -0.214 0.000 3.062 32 W HA 1.007 5.667 4.660 -0.000 0.000 0.336 32 W C -0.299 176.142 176.519 -0.129 0.000 1.224 32 W CA -0.215 57.043 57.345 -0.145 0.000 1.159 32 W CB 1.154 30.559 29.460 -0.091 0.000 1.454 32 W HN 1.164 nan 8.180 nan 0.000 0.569 33 G N 0.410 109.147 108.800 -0.105 0.000 2.398 33 G HA2 0.420 4.379 3.960 -0.000 0.000 0.251 33 G HA3 0.420 4.379 3.960 -0.000 0.000 0.251 33 G C -1.572 173.280 174.900 -0.081 0.000 1.277 33 G CA -0.236 44.748 45.100 -0.193 0.000 0.927 33 G HN 1.203 nan 8.290 nan 0.000 0.477 34 S N -0.950 114.697 115.700 -0.089 0.000 2.540 34 S HA 0.796 5.265 4.470 -0.000 0.000 0.275 34 S C -1.067 173.491 174.600 -0.070 0.000 1.123 34 S CA -0.669 57.490 58.200 -0.068 0.000 0.907 34 S CB 1.102 64.280 63.200 -0.037 0.000 1.081 34 S HN 0.792 nan 8.310 nan 0.000 0.476 35 I N 3.927 124.449 120.570 -0.080 0.000 2.608 35 I HA 0.560 4.730 4.170 -0.000 0.000 0.295 35 I C -0.330 175.745 176.117 -0.072 0.000 1.049 35 I CA -0.825 60.432 61.300 -0.071 0.000 1.063 35 I CB 2.312 40.262 38.000 -0.083 0.000 1.248 35 I HN 0.718 nan 8.210 nan 0.000 0.424 36 K N 2.360 122.724 120.400 -0.060 0.000 2.409 36 K HA 0.797 5.117 4.320 -0.000 0.000 0.252 36 K C 0.447 177.012 176.600 -0.058 0.000 1.036 36 K CA -0.415 55.839 56.287 -0.054 0.000 0.871 36 K CB 1.962 34.440 32.500 -0.036 0.000 1.374 36 K HN 0.758 nan 8.250 nan 0.000 0.459 37 G N -0.047 108.725 108.800 -0.047 0.000 2.143 37 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.248 37 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.248 37 G C -0.434 174.432 174.900 -0.057 0.000 0.991 37 G CA 0.192 45.268 45.100 -0.040 0.000 0.689 37 G HN 0.234 nan 8.290 nan 0.000 0.522 38 L N 1.160 122.329 121.223 -0.090 0.000 2.416 38 L HA 0.715 5.055 4.340 -0.000 0.000 0.262 38 L C 1.568 178.428 176.870 -0.018 0.000 1.093 38 L CA 0.052 54.804 54.840 -0.147 0.000 0.801 38 L CB 0.905 42.767 42.059 -0.327 0.000 1.191 38 L HN 0.436 nan 8.230 nan 0.000 0.459 39 T N -1.861 112.750 114.554 0.094 0.000 2.874 39 T HA 0.313 4.663 4.350 -0.000 0.000 0.281 39 T C 0.111 174.947 174.700 0.227 0.000 0.994 39 T CA -0.766 61.429 62.100 0.160 0.000 1.015 39 T CB 0.893 69.869 68.868 0.180 0.000 1.028 39 T HN 0.533 nan 8.240 nan 0.000 0.523 40 E N 0.010 120.287 120.200 0.127 0.000 2.373 40 E HA 0.451 4.801 4.350 -0.000 0.000 0.267 40 E C 0.824 177.477 176.600 0.088 0.000 1.032 40 E CA 0.664 57.122 56.400 0.096 0.000 0.889 40 E CB -0.302 29.428 29.700 0.049 0.000 0.984 40 E HN 1.128 nan 8.360 nan 0.000 0.425 41 G N 2.202 111.049 108.800 0.077 0.000 2.451 41 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.208 41 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.208 41 G C -1.295 173.625 174.900 0.033 0.000 1.248 41 G CA -0.443 44.672 45.100 0.026 0.000 0.989 41 G HN 0.472 nan 8.290 nan 0.000 0.559 42 L N 2.052 123.235 121.223 -0.068 0.000 2.371 42 L HA 0.621 4.960 4.340 -0.000 0.000 0.272 42 L C 0.537 177.259 176.870 -0.246 0.000 1.124 42 L CA -0.127 54.677 54.840 -0.060 0.000 0.816 42 L CB 1.009 43.045 42.059 -0.039 0.000 1.129 42 L HN 0.618 nan 8.230 nan 0.000 0.448 43 H N 1.151 120.247 119.070 0.043 0.000 2.782 43 H HA 0.339 4.895 4.556 -0.000 0.000 0.347 43 H C 0.005 175.397 175.328 0.107 0.000 1.038 43 H CA -0.746 55.354 56.048 0.086 0.000 1.255 43 H CB 1.884 31.691 29.762 0.076 0.000 1.623 43 H HN 0.749 nan 8.280 nan 0.000 0.525 44 G N 1.597 110.550 108.800 0.254 0.000 2.414 44 G HA2 0.173 4.133 3.960 -0.000 0.000 0.236 44 G HA3 0.173 4.133 3.960 -0.000 0.000 0.236 44 G C -0.950 173.959 174.900 0.014 0.000 1.293 44 G CA 0.161 45.338 45.100 0.128 0.000 0.869 44 G HN 0.385 nan 8.290 nan 0.000 0.556 45 F N 2.489 122.089 119.950 -0.582 0.000 2.828 45 F HA 0.467 4.993 4.527 -0.001 0.000 0.355 45 F C -0.535 174.997 175.800 -0.447 0.000 1.200 45 F CA -0.989 56.810 58.000 -0.336 0.000 1.062 45 F CB 1.088 40.011 39.000 -0.129 0.000 1.351 45 F HN 0.613 nan 8.300 nan 0.000 0.504 46 H N 2.804 121.813 119.070 -0.102 0.000 2.821 46 H HA 0.649 5.205 4.556 -0.001 0.000 0.373 46 H C -1.156 174.079 175.328 -0.155 0.000 1.165 46 H CA -1.339 54.598 56.048 -0.184 0.000 1.154 46 H CB 2.140 31.643 29.762 -0.431 0.000 1.765 46 H HN 0.217 nan 8.280 nan 0.000 0.549 47 V N 3.311 123.225 119.914 -0.000 0.000 2.406 47 V HA 0.084 4.204 4.120 -0.000 0.000 0.272 47 V C 0.225 176.350 176.094 0.053 0.000 1.043 47 V CA -0.257 62.052 62.300 0.014 0.000 0.915 47 V CB 0.095 31.922 31.823 0.006 0.000 0.988 47 V HN 0.736 nan 8.190 nan 0.000 0.466 48 H N 2.785 121.855 119.070 0.001 0.000 2.508 48 H HA 0.241 4.797 4.556 -0.000 0.000 0.344 48 H C 0.846 176.088 175.328 -0.143 0.000 1.192 48 H CA -0.416 55.643 56.048 0.017 0.000 1.290 48 H CB 2.082 31.875 29.762 0.051 0.000 1.571 48 H HN 0.720 nan 8.280 nan 0.000 0.555 49 E N 1.372 121.468 120.200 -0.173 0.000 2.047 49 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 49 E C -0.420 175.839 176.600 -0.569 0.000 0.987 49 E CA 0.975 57.068 56.400 -0.511 0.000 0.799 49 E CB 0.265 29.402 29.700 -0.939 0.000 0.752 49 E HN 0.223 nan 8.360 nan 0.000 0.449 50 F N -0.534 119.416 119.950 -0.000 0.000 2.443 50 F HA 0.407 4.934 4.527 -0.000 0.000 0.335 50 F C 0.937 176.707 175.800 -0.052 0.000 1.104 50 F CA -0.951 57.029 58.000 -0.035 0.000 1.013 50 F CB 1.671 40.665 39.000 -0.010 0.000 1.136 50 F HN -0.147 nan 8.300 nan 0.000 0.470 51 G N 1.460 110.326 108.800 0.109 0.000 3.581 51 G HA2 0.112 4.072 3.960 -0.000 0.000 0.255 51 G HA3 0.112 4.072 3.960 -0.000 0.000 0.255 51 G C -0.764 174.160 174.900 0.041 0.000 1.121 51 G CA -0.123 44.993 45.100 0.027 0.000 1.739 51 G HN 0.513 nan 8.290 nan 0.000 0.646 52 D N 0.192 120.638 120.400 0.076 0.000 2.471 52 D HA 0.107 4.747 4.640 -0.000 0.000 0.245 52 D C -0.003 176.310 176.300 0.021 0.000 1.116 52 D CA -0.591 53.431 54.000 0.037 0.000 0.853 52 D CB 0.694 41.511 40.800 0.029 0.000 1.123 52 D HN 0.192 nan 8.370 nan 0.000 0.540 53 N N 2.566 121.265 118.700 -0.000 0.000 2.273 53 N HA -0.039 4.701 4.740 -0.000 0.000 0.231 53 N C 1.055 176.558 175.510 -0.012 0.000 1.134 53 N CA 0.067 53.112 53.050 -0.008 0.000 0.856 53 N CB 0.537 39.015 38.487 -0.014 0.000 1.068 53 N HN 0.443 nan 8.380 nan 0.000 0.510 54 T N -2.189 112.357 114.554 -0.014 0.000 2.759 54 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 54 T C 1.344 176.035 174.700 -0.015 0.000 1.042 54 T CA 1.193 63.282 62.100 -0.018 0.000 1.140 54 T CB -0.086 68.767 68.868 -0.026 0.000 0.864 54 T HN 0.179 nan 8.240 nan 0.000 0.455 55 A N 0.577 123.390 122.820 -0.011 0.000 2.676 55 A HA 0.735 5.055 4.320 -0.000 0.000 0.297 55 A C 1.120 178.699 177.584 -0.008 0.000 1.132 55 A CA 0.142 52.174 52.037 -0.009 0.000 0.972 55 A CB -0.559 18.438 19.000 -0.007 0.000 1.197 55 A HN 1.274 nan 8.150 nan 0.000 0.524 56 G N -1.277 107.516 108.800 -0.011 0.000 2.568 56 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.222 56 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.222 56 G C 0.829 175.716 174.900 -0.022 0.000 1.321 56 G CA -0.257 44.834 45.100 -0.015 0.000 0.893 56 G HN 0.649 nan 8.290 nan 0.000 0.569 57 c N 0.354 118.932 118.600 -0.036 0.000 2.448 57 c HA 0.133 4.703 4.570 -0.000 0.000 0.280 57 c C 3.121 177.174 174.090 -0.061 0.000 1.398 57 c CA 1.850 58.138 56.329 -0.069 0.000 1.774 57 c CB -1.567 40.883 42.510 -0.100 0.000 1.888 57 c HN 0.852 nan 8.230 nan 0.000 0.519 58 T N 1.632 116.173 114.554 -0.022 0.000 2.720 58 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 58 T C 1.901 176.621 174.700 0.033 0.000 1.037 58 T CA 2.128 64.231 62.100 0.005 0.000 1.144 58 T CB -0.368 68.508 68.868 0.013 0.000 0.864 58 T HN 0.777 nan 8.240 nan 0.000 0.444 59 S N 1.388 117.106 115.700 0.029 0.000 2.603 59 S HA 0.222 4.692 4.470 -0.000 0.000 0.229 59 S C 2.071 176.754 174.600 0.138 0.000 0.972 59 S CA 0.502 58.736 58.200 0.057 0.000 0.935 59 S CB -0.365 62.844 63.200 0.016 0.000 0.769 59 S HN 0.490 nan 8.310 nan 0.000 0.536 60 A N 1.381 124.264 122.820 0.106 0.000 2.209 60 A HA 0.488 4.808 4.320 -0.000 0.000 0.212 60 A C 1.633 179.382 177.584 0.275 0.000 1.158 60 A CA 0.638 52.767 52.037 0.153 0.000 0.742 60 A CB -1.380 17.609 19.000 -0.019 0.000 0.790 60 A HN 1.369 nan 8.150 nan 0.000 0.472 61 G N -0.790 108.188 108.800 0.296 0.000 2.601 61 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.252 61 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.252 61 G C -2.598 172.464 174.900 0.271 0.000 1.294 61 G CA -0.076 45.205 45.100 0.302 0.000 0.912 61 G HN 0.482 nan 8.290 nan 0.000 0.574 62 P HA 0.397 nan 4.420 nan 0.000 0.297 62 P C -0.143 177.060 177.300 -0.161 0.000 1.307 62 P CA -0.674 62.407 63.100 -0.033 0.000 0.773 62 P CB 0.275 31.877 31.700 -0.164 0.000 1.265 63 H N -1.351 117.426 119.070 -0.487 0.000 2.790 63 H HA 0.066 4.622 4.556 -0.001 0.000 0.358 63 H C -0.031 175.096 175.328 -0.334 0.000 1.103 63 H CA -0.634 55.071 56.048 -0.572 0.000 1.426 63 H CB -0.040 29.435 29.762 -0.478 0.000 1.424 63 H HN 0.274 nan 8.280 nan 0.000 0.599 64 F N 3.192 123.008 119.950 -0.223 0.000 2.571 64 F HA -0.019 4.508 4.527 -0.000 0.000 0.384 64 F C 0.204 175.886 175.800 -0.196 0.000 1.058 64 F CA -0.481 57.388 58.000 -0.218 0.000 1.200 64 F CB -0.219 38.683 39.000 -0.163 0.000 1.077 64 F HN 0.516 nan 8.300 nan 0.000 0.558 65 N N 8.018 126.481 118.700 -0.396 0.000 2.697 65 N HA 0.301 5.041 4.740 -0.000 0.000 0.253 65 N C -2.147 173.129 175.510 -0.390 0.000 1.604 65 N CA -1.446 51.359 53.050 -0.408 0.000 0.772 65 N CB 0.574 38.884 38.487 -0.294 0.000 1.267 65 N HN 0.243 nan 8.380 nan 0.000 0.510 66 P HA -0.076 nan 4.420 nan 0.000 0.222 66 P C 0.603 177.789 177.300 -0.190 0.000 1.147 66 P CA 0.882 63.770 63.100 -0.353 0.000 0.790 66 P CB 0.478 31.915 31.700 -0.439 0.000 0.780 67 L N -0.867 120.238 121.223 -0.197 0.000 2.741 67 L HA 0.198 4.538 4.340 -0.000 0.000 0.237 67 L C 0.438 177.273 176.870 -0.058 0.000 1.178 67 L CA -0.215 54.571 54.840 -0.090 0.000 0.973 67 L CB -0.662 41.357 42.059 -0.067 0.000 1.255 67 L HN -0.203 nan 8.230 nan 0.000 0.498 68 S N 0.949 116.610 115.700 -0.064 0.000 3.491 68 S HA -0.173 4.297 4.470 -0.000 0.000 0.371 68 S C 0.563 175.166 174.600 0.006 0.000 0.980 68 S CA 0.669 58.853 58.200 -0.026 0.000 1.204 68 S CB -1.301 61.888 63.200 -0.019 0.000 0.915 68 S HN 0.471 nan 8.310 nan 0.000 0.482 69 R N 0.787 121.306 120.500 0.032 0.000 2.608 69 R HA 0.500 4.840 4.340 -0.000 0.000 0.255 69 R C 0.528 176.877 176.300 0.082 0.000 1.086 69 R CA -0.797 55.320 56.100 0.028 0.000 1.125 69 R CB 0.646 30.934 30.300 -0.020 0.000 1.193 69 R HN 0.272 nan 8.270 nan 0.000 0.553 70 K N 0.555 120.943 120.400 -0.020 0.000 2.090 70 K HA 0.132 4.452 4.320 -0.000 0.000 0.250 70 K C -0.014 176.365 176.600 -0.369 0.000 1.004 70 K CA -0.553 55.702 56.287 -0.053 0.000 0.919 70 K CB 0.431 32.909 32.500 -0.037 0.000 1.045 70 K HN 0.455 nan 8.250 nan 0.000 0.471 71 H N -0.832 117.927 119.070 -0.518 0.000 2.707 71 H HA 0.317 4.873 4.556 -0.000 0.000 0.359 71 H C 0.022 175.155 175.328 -0.324 0.000 1.113 71 H CA 1.125 56.743 56.048 -0.717 0.000 1.422 71 H CB 0.714 30.322 29.762 -0.257 0.000 1.443 71 H HN 0.684 nan 8.280 nan 0.000 0.591 72 G N 1.423 109.681 108.800 -0.903 0.000 2.619 72 G HA2 0.466 4.426 3.960 -0.000 0.000 0.305 72 G HA3 0.466 4.426 3.960 -0.000 0.000 0.305 72 G C -0.595 174.036 174.900 -0.448 0.000 1.330 72 G CA -0.473 44.350 45.100 -0.461 0.000 0.789 72 G HN 0.887 nan 8.290 nan 0.000 0.487 73 G N -0.842 107.848 108.800 -0.185 0.000 2.502 73 G HA2 0.555 4.514 3.960 -0.000 0.000 0.305 73 G HA3 0.555 4.514 3.960 -0.000 0.000 0.305 73 G C -1.249 173.608 174.900 -0.071 0.000 1.190 73 G CA -1.013 44.033 45.100 -0.089 0.000 0.933 73 G HN 0.311 nan 8.290 nan 0.000 0.503 74 P HA -0.096 nan 4.420 nan 0.000 0.216 74 P C 1.487 178.787 177.300 0.000 0.000 1.150 74 P CA 1.164 64.268 63.100 0.007 0.000 0.843 74 P CB 0.299 32.025 31.700 0.043 0.000 0.787 75 K N -0.900 119.499 120.400 -0.002 0.000 2.404 75 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 75 K C 0.180 176.771 176.600 -0.014 0.000 1.023 75 K CA 0.113 56.399 56.287 -0.001 0.000 1.094 75 K CB -0.596 31.907 32.500 0.004 0.000 0.841 75 K HN 0.220 nan 8.250 nan 0.000 0.523 76 D N 0.998 121.379 120.400 -0.032 0.000 2.382 76 D HA -0.044 4.596 4.640 -0.000 0.000 0.245 76 D C 1.255 177.530 176.300 -0.042 0.000 1.120 76 D CA 0.158 54.132 54.000 -0.043 0.000 0.890 76 D CB 1.433 42.190 40.800 -0.071 0.000 1.201 76 D HN -0.016 nan 8.370 nan 0.000 0.433 77 E N 1.482 121.661 120.200 -0.034 0.000 2.077 77 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 77 E C 0.176 176.750 176.600 -0.044 0.000 0.989 77 E CA 1.170 57.553 56.400 -0.029 0.000 0.800 77 E CB 0.172 29.858 29.700 -0.022 0.000 0.746 77 E HN 0.377 nan 8.360 nan 0.000 0.452 78 E N 0.158 120.321 120.200 -0.061 0.000 2.055 78 E HA 0.304 4.653 4.350 -0.000 0.000 0.274 78 E C -1.026 175.490 176.600 -0.140 0.000 0.949 78 E CA -0.508 55.844 56.400 -0.081 0.000 0.775 78 E CB 0.312 29.970 29.700 -0.069 0.000 1.097 78 E HN 0.219 nan 8.360 nan 0.000 0.404 79 R N 1.583 121.988 120.500 -0.157 0.000 2.712 79 R HA 0.399 4.739 4.340 -0.000 0.000 0.272 79 R C -1.159 175.025 176.300 -0.193 0.000 1.032 79 R CA -0.856 55.086 56.100 -0.264 0.000 0.874 79 R CB 0.261 30.418 30.300 -0.239 0.000 1.256 79 R HN 0.419 nan 8.270 nan 0.000 0.468 80 H N 0.023 119.017 119.070 -0.127 0.000 2.790 80 H HA 0.089 4.645 4.556 -0.000 0.000 0.358 80 H C 0.920 176.143 175.328 -0.175 0.000 1.103 80 H CA -0.300 55.666 56.048 -0.137 0.000 1.426 80 H CB 1.208 30.942 29.762 -0.047 0.000 1.424 80 H HN 0.310 nan 8.280 nan 0.000 0.599 81 V N 2.676 122.484 119.914 -0.177 0.000 2.380 81 V HA -0.246 3.874 4.120 -0.000 0.000 0.251 81 V C 2.313 178.390 176.094 -0.028 0.000 1.063 81 V CA 2.348 64.496 62.300 -0.253 0.000 1.055 81 V CB -0.737 30.677 31.823 -0.682 0.000 0.657 81 V HN 1.083 nan 8.190 nan 0.000 0.455 82 G N -0.565 108.266 108.800 0.051 0.000 2.848 82 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.208 82 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.208 82 G C 0.120 175.069 174.900 0.081 0.000 1.152 82 G CA -0.065 45.102 45.100 0.112 0.000 0.789 82 G HN 0.484 nan 8.290 nan 0.000 0.531 83 D N 0.813 121.258 120.400 0.076 0.000 2.383 83 D HA 0.183 4.823 4.640 -0.000 0.000 0.245 83 D C 1.083 177.442 176.300 0.098 0.000 1.263 83 D CA 0.049 54.096 54.000 0.079 0.000 0.936 83 D CB 1.075 41.801 40.800 -0.124 0.000 1.053 83 D HN 0.131 nan 8.370 nan 0.000 0.507 84 L N 1.262 122.578 121.223 0.155 0.000 2.700 84 L HA 0.246 4.586 4.340 -0.000 0.000 0.234 84 L C 1.539 178.522 176.870 0.190 0.000 1.156 84 L CA -0.239 54.705 54.840 0.173 0.000 0.946 84 L CB -0.280 41.914 42.059 0.225 0.000 1.216 84 L HN 0.554 nan 8.230 nan 0.000 0.493 85 G N 0.949 109.851 108.800 0.170 0.000 2.509 85 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.259 85 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.259 85 G C -0.198 174.785 174.900 0.138 0.000 1.169 85 G CA -0.362 44.827 45.100 0.148 0.000 0.953 85 G HN 0.290 nan 8.290 nan 0.000 0.563 86 N N -0.112 118.649 118.700 0.101 0.000 2.362 86 N HA 0.662 5.401 4.740 -0.000 0.000 0.299 86 N C 0.029 175.539 175.510 0.001 0.000 1.170 86 N CA 0.277 53.373 53.050 0.076 0.000 0.825 86 N CB 2.174 40.697 38.487 0.060 0.000 1.299 86 N HN 1.294 nan 8.380 nan 0.000 0.502 87 V N -1.947 117.941 119.914 -0.044 0.000 2.919 87 V HA 0.715 4.834 4.120 -0.000 0.000 0.316 87 V C -0.071 176.003 176.094 -0.033 0.000 1.077 87 V CA -0.505 61.699 62.300 -0.159 0.000 0.977 87 V CB 1.674 33.237 31.823 -0.433 0.000 1.039 87 V HN 0.535 nan 8.190 nan 0.000 0.441 88 T N 2.748 117.275 114.554 -0.045 0.000 2.779 88 T HA 0.780 5.130 4.350 -0.000 0.000 0.280 88 T C -0.019 174.689 174.700 0.013 0.000 0.987 88 T CA 0.111 62.218 62.100 0.011 0.000 0.966 88 T CB 1.247 70.112 68.868 -0.006 0.000 0.933 88 T HN 1.339 nan 8.240 nan 0.000 0.442 89 A N 3.363 126.225 122.820 0.071 0.000 2.306 89 A HA 0.667 4.987 4.320 -0.000 0.000 0.314 89 A C 0.311 177.914 177.584 0.032 0.000 1.164 89 A CA -0.882 51.176 52.037 0.036 0.000 0.822 89 A CB 0.400 19.427 19.000 0.045 0.000 1.130 89 A HN 0.866 nan 8.150 nan 0.000 0.496 90 D N 1.157 121.563 120.400 0.010 0.000 2.425 90 D HA 0.177 4.817 4.640 -0.000 0.000 0.274 90 D C 0.824 177.133 176.300 0.015 0.000 1.242 90 D CA -0.070 53.936 54.000 0.009 0.000 1.060 90 D CB 0.239 41.039 40.800 -0.000 0.000 1.112 90 D HN 0.409 nan 8.370 nan 0.000 0.561 91 K N -1.508 118.899 120.400 0.010 0.000 2.432 91 K HA 0.041 4.360 4.320 -0.000 0.000 0.196 91 K C 0.494 177.099 176.600 0.009 0.000 1.038 91 K CA 0.885 57.179 56.287 0.012 0.000 0.986 91 K CB -0.058 32.447 32.500 0.009 0.000 0.782 91 K HN 0.140 nan 8.250 nan 0.000 0.485 92 D N 0.576 120.979 120.400 0.004 0.000 2.340 92 D HA 0.100 4.739 4.640 -0.000 0.000 0.220 92 D C 0.874 177.172 176.300 -0.003 0.000 1.039 92 D CA 0.874 54.873 54.000 -0.000 0.000 0.866 92 D CB 0.490 41.288 40.800 -0.003 0.000 0.913 92 D HN 0.469 nan 8.370 nan 0.000 0.523 93 G N 0.336 109.136 108.800 -0.000 0.000 2.148 93 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.254 93 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.254 93 G C 0.289 175.171 174.900 -0.029 0.000 0.981 93 G CA 0.321 45.416 45.100 -0.009 0.000 0.670 93 G HN 0.283 nan 8.290 nan 0.000 0.528 94 V N 0.622 120.521 119.914 -0.025 0.000 2.398 94 V HA 0.784 4.903 4.120 -0.000 0.000 0.286 94 V C 0.566 176.634 176.094 -0.043 0.000 1.026 94 V CA -0.263 62.015 62.300 -0.037 0.000 0.868 94 V CB 1.650 33.457 31.823 -0.027 0.000 0.982 94 V HN 1.116 nan 8.190 nan 0.000 0.443 95 A N 3.491 126.271 122.820 -0.068 0.000 2.258 95 A HA 0.561 4.880 4.320 -0.000 0.000 0.316 95 A C -0.332 177.198 177.584 -0.090 0.000 1.279 95 A CA -0.562 51.425 52.037 -0.084 0.000 0.876 95 A CB 0.222 19.147 19.000 -0.125 0.000 1.170 95 A HN 0.782 nan 8.150 nan 0.000 0.520 96 D N 2.884 123.243 120.400 -0.069 0.000 2.428 96 D HA 0.309 4.948 4.640 -0.000 0.000 0.221 96 D C -0.275 175.982 176.300 -0.073 0.000 1.123 96 D CA 0.225 54.193 54.000 -0.052 0.000 0.869 96 D CB 1.594 42.382 40.800 -0.020 0.000 1.032 96 D HN 0.224 nan 8.370 nan 0.000 0.506 97 V N 1.828 121.679 119.914 -0.105 0.000 2.546 97 V HA 0.369 4.488 4.120 -0.000 0.000 0.284 97 V C 0.539 176.614 176.094 -0.032 0.000 1.050 97 V CA -0.099 62.107 62.300 -0.158 0.000 0.981 97 V CB 1.590 33.222 31.823 -0.318 0.000 0.990 97 V HN 0.477 nan 8.190 nan 0.000 0.474 98 S N 5.271 120.952 115.700 -0.032 0.000 2.545 98 S HA 0.649 5.119 4.470 -0.000 0.000 0.259 98 S C -1.222 173.391 174.600 0.021 0.000 1.092 98 S CA -0.418 57.808 58.200 0.042 0.000 1.054 98 S CB 0.263 63.483 63.200 0.033 0.000 1.146 98 S HN 0.560 nan 8.310 nan 0.000 0.447 99 I N 2.890 123.492 120.570 0.054 0.000 2.865 99 I HA 0.531 4.701 4.170 -0.000 0.000 0.302 99 I C -0.558 175.610 176.117 0.085 0.000 1.140 99 I CA -0.630 60.708 61.300 0.062 0.000 1.021 99 I CB 2.358 40.412 38.000 0.091 0.000 1.233 99 I HN 0.560 nan 8.210 nan 0.000 0.427 100 E N 3.646 123.892 120.200 0.076 0.000 2.234 100 E HA 0.444 4.794 4.350 -0.000 0.000 0.266 100 E C -1.932 174.723 176.600 0.092 0.000 0.877 100 E CA -0.508 55.942 56.400 0.082 0.000 0.758 100 E CB 2.241 31.973 29.700 0.053 0.000 1.170 100 E HN 0.582 nan 8.360 nan 0.000 0.415 101 D N 1.508 121.976 120.400 0.113 0.000 2.990 101 D HA 0.253 4.893 4.640 -0.000 0.000 0.227 101 D C -0.608 175.761 176.300 0.115 0.000 1.249 101 D CA -0.360 53.709 54.000 0.115 0.000 0.891 101 D CB 1.789 42.674 40.800 0.142 0.000 1.647 101 D HN 0.218 nan 8.370 nan 0.000 0.530 102 S N 1.310 117.067 115.700 0.094 0.000 2.539 102 S HA 0.080 4.550 4.470 -0.000 0.000 0.221 102 S C 1.414 176.078 174.600 0.107 0.000 0.987 102 S CA -0.264 57.989 58.200 0.088 0.000 0.929 102 S CB 0.642 63.877 63.200 0.060 0.000 0.832 102 S HN 0.393 nan 8.310 nan 0.000 0.492 103 V N 2.522 122.513 119.914 0.129 0.000 2.426 103 V HA 0.162 4.281 4.120 -0.000 0.000 0.242 103 V C 1.180 177.436 176.094 0.271 0.000 1.036 103 V CA 0.525 62.935 62.300 0.184 0.000 1.044 103 V CB -0.407 31.484 31.823 0.114 0.000 0.688 103 V HN 0.588 nan 8.190 nan 0.000 0.462 104 I N -1.203 119.487 120.570 0.201 0.000 3.060 104 I HA 0.464 4.634 4.170 -0.000 0.000 0.285 104 I C 0.115 176.358 176.117 0.210 0.000 1.190 104 I CA 0.513 61.946 61.300 0.222 0.000 1.363 104 I CB 0.891 39.011 38.000 0.200 0.000 1.396 104 I HN 0.143 nan 8.210 nan 0.000 0.607 105 S N 2.609 118.426 115.700 0.195 0.000 2.596 105 S HA 0.539 5.009 4.470 -0.000 0.000 0.270 105 S C -0.077 174.575 174.600 0.087 0.000 1.155 105 S CA -0.895 57.386 58.200 0.135 0.000 0.827 105 S CB 1.648 64.918 63.200 0.116 0.000 1.130 105 S HN 0.702 nan 8.310 nan 0.000 0.467 106 L N 2.198 123.459 121.223 0.062 0.000 2.667 106 L HA 0.354 4.694 4.340 -0.000 0.000 0.232 106 L C 0.241 177.124 176.870 0.022 0.000 1.138 106 L CA -0.060 54.794 54.840 0.023 0.000 0.921 106 L CB -0.081 41.999 42.059 0.035 0.000 1.180 106 L HN 0.658 nan 8.230 nan 0.000 0.487 107 S N -1.841 113.882 115.700 0.038 0.000 2.625 107 S HA 0.825 5.295 4.470 -0.000 0.000 0.271 107 S C 0.013 174.638 174.600 0.042 0.000 1.161 107 S CA -0.200 58.019 58.200 0.031 0.000 0.820 107 S CB 2.253 65.467 63.200 0.024 0.000 1.137 107 S HN 0.292 nan 8.310 nan 0.000 0.470 108 G N 1.254 110.075 108.800 0.034 0.000 2.645 108 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.239 108 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.239 108 G C -0.020 174.928 174.900 0.080 0.000 1.331 108 G CA 0.514 45.634 45.100 0.033 0.000 0.890 108 G HN 0.792 nan 8.290 nan 0.000 0.572 109 D N -0.195 120.249 120.400 0.074 0.000 2.265 109 D HA -0.032 4.608 4.640 -0.000 0.000 0.208 109 D C 1.723 178.254 176.300 0.385 0.000 0.977 109 D CA 1.440 55.545 54.000 0.175 0.000 0.871 109 D CB -0.171 40.710 40.800 0.134 0.000 0.925 109 D HN 0.618 nan 8.370 nan 0.000 0.485 110 H N -1.398 117.755 119.070 0.137 0.000 2.505 110 H HA 0.190 4.745 4.556 -0.000 0.000 0.286 110 H C 0.400 175.908 175.328 0.300 0.000 1.072 110 H CA -0.867 55.323 56.048 0.237 0.000 1.141 110 H CB 0.460 30.292 29.762 0.117 0.000 1.550 110 H HN 0.021 nan 8.280 nan 0.000 0.547 111 C N 2.193 121.659 119.300 0.276 0.000 2.634 111 C HA 0.004 4.464 4.460 -0.000 0.000 0.417 111 C C 2.058 177.020 174.990 -0.047 0.000 1.334 111 C CA 0.016 59.091 59.018 0.095 0.000 1.829 111 C CB -0.964 26.797 27.740 0.035 0.000 2.665 111 C HN 0.718 nan 8.230 nan 0.000 0.614 112 I N 4.504 124.991 120.570 -0.138 0.000 4.139 112 I HA 0.337 4.506 4.170 -0.000 0.000 0.335 112 I C 0.189 176.112 176.117 -0.323 0.000 1.327 112 I CA -0.253 60.859 61.300 -0.312 0.000 1.112 112 I CB -0.367 37.462 38.000 -0.284 0.000 1.058 112 I HN 0.331 nan 8.210 nan 0.000 0.396 113 I N 3.846 124.274 120.570 -0.236 0.000 2.752 113 I HA 0.108 4.278 4.170 -0.000 0.000 0.289 113 I C 1.597 177.608 176.117 -0.177 0.000 1.197 113 I CA 1.343 62.525 61.300 -0.197 0.000 1.432 113 I CB -0.687 37.238 38.000 -0.125 0.000 1.359 113 I HN 0.625 nan 8.210 nan 0.000 0.571 114 G N 6.006 114.713 108.800 -0.156 0.000 2.199 114 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 114 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 114 G C 0.661 175.481 174.900 -0.133 0.000 0.982 114 G CA -0.079 44.951 45.100 -0.117 0.000 0.632 114 G HN 0.588 nan 8.290 nan 0.000 0.529 115 R N -0.368 120.006 120.500 -0.210 0.000 2.603 115 R HA 0.687 5.027 4.340 -0.000 0.000 0.231 115 R C -0.473 175.733 176.300 -0.157 0.000 1.263 115 R CA -0.206 55.761 56.100 -0.223 0.000 1.102 115 R CB 0.485 30.535 30.300 -0.417 0.000 1.527 115 R HN 0.119 nan 8.270 nan 0.000 0.554 116 T N 1.518 116.006 114.554 -0.110 0.000 2.807 116 T HA 0.310 4.660 4.350 -0.000 0.000 0.279 116 T C -0.995 173.678 174.700 -0.045 0.000 0.993 116 T CA -0.597 61.466 62.100 -0.062 0.000 0.970 116 T CB 1.163 70.017 68.868 -0.022 0.000 0.950 116 T HN 0.139 nan 8.240 nan 0.000 0.441 117 L N 5.306 126.490 121.223 -0.064 0.000 2.275 117 L HA 0.690 5.030 4.340 -0.000 0.000 0.288 117 L C -0.900 175.921 176.870 -0.082 0.000 1.046 117 L CA -0.164 54.624 54.840 -0.085 0.000 0.805 117 L CB 0.829 42.855 42.059 -0.054 0.000 1.193 117 L HN 0.422 nan 8.230 nan 0.000 0.426 118 V N 5.421 125.286 119.914 -0.083 0.000 2.680 118 V HA 0.559 4.678 4.120 -0.000 0.000 0.309 118 V C -0.660 175.370 176.094 -0.107 0.000 1.052 118 V CA -0.821 61.402 62.300 -0.127 0.000 0.908 118 V CB 2.027 33.713 31.823 -0.228 0.000 1.001 118 V HN 0.540 nan 8.190 nan 0.000 0.431 119 V N 4.063 123.932 119.914 -0.076 0.000 2.495 119 V HA 0.579 4.699 4.120 -0.000 0.000 0.298 119 V C -0.564 175.511 176.094 -0.032 0.000 1.031 119 V CA -0.266 62.070 62.300 0.060 0.000 0.871 119 V CB 1.436 33.330 31.823 0.119 0.000 0.988 119 V HN 0.912 nan 8.190 nan 0.000 0.432 120 H N 3.628 122.825 119.070 0.211 0.000 2.508 120 H HA 0.328 4.883 4.556 -0.000 0.000 0.344 120 H C 0.684 176.207 175.328 0.325 0.000 1.192 120 H CA 0.072 56.266 56.048 0.243 0.000 1.290 120 H CB 2.084 32.017 29.762 0.285 0.000 1.571 120 H HN 0.848 nan 8.280 nan 0.000 0.555 121 E N 1.236 121.683 120.200 0.412 0.000 2.107 121 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 121 E C -0.359 176.379 176.600 0.229 0.000 0.982 121 E CA 0.961 57.556 56.400 0.325 0.000 0.809 121 E CB 0.416 30.238 29.700 0.203 0.000 0.756 121 E HN 0.429 nan 8.360 nan 0.000 0.459 122 K N -0.496 119.987 120.400 0.139 0.000 2.331 122 K HA 0.579 4.899 4.320 -0.000 0.000 0.238 122 K C -0.789 175.782 176.600 -0.049 0.000 1.058 122 K CA -0.659 55.611 56.287 -0.029 0.000 0.871 122 K CB 1.466 33.968 32.500 0.004 0.000 1.292 122 K HN 0.014 nan 8.250 nan 0.000 0.470 123 A N 1.045 123.814 122.820 -0.085 0.000 2.445 123 A HA 0.036 4.356 4.320 -0.000 0.000 0.242 123 A C -0.326 177.286 177.584 0.047 0.000 1.075 123 A CA 0.037 52.055 52.037 -0.031 0.000 0.777 123 A CB 0.054 19.031 19.000 -0.039 0.000 1.013 123 A HN 0.648 nan 8.150 nan 0.000 0.493 124 D N 1.053 121.519 120.400 0.110 0.000 2.317 124 D HA 0.156 4.796 4.640 -0.000 0.000 0.252 124 D C 0.067 176.448 176.300 0.135 0.000 1.174 124 D CA -0.190 53.920 54.000 0.183 0.000 0.866 124 D CB 0.946 41.938 40.800 0.320 0.000 1.127 124 D HN 0.514 nan 8.370 nan 0.000 0.467 125 D N 3.925 124.389 120.400 0.106 0.000 2.323 125 D HA -0.045 4.594 4.640 -0.000 0.000 0.239 125 D C 1.211 177.576 176.300 0.109 0.000 1.129 125 D CA -0.178 53.869 54.000 0.079 0.000 0.865 125 D CB -0.603 40.223 40.800 0.043 0.000 0.913 125 D HN 0.553 nan 8.370 nan 0.000 0.517 126 L N -1.482 119.850 121.223 0.182 0.000 4.312 126 L HA -0.257 4.083 4.340 -0.000 0.000 0.427 126 L C 1.253 178.194 176.870 0.119 0.000 1.149 126 L CA 0.397 55.320 54.840 0.140 0.000 0.978 126 L CB -2.347 39.748 42.059 0.060 0.000 1.963 126 L HN 0.466 nan 8.230 nan 0.000 0.970 127 G N -0.129 108.795 108.800 0.206 0.000 2.149 127 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.235 127 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.235 127 G C 0.323 175.257 174.900 0.056 0.000 1.018 127 G CA 0.524 45.712 45.100 0.147 0.000 0.728 127 G HN 0.517 nan 8.290 nan 0.000 0.508 128 K N -0.306 120.122 120.400 0.048 0.000 2.676 128 K HA 0.400 4.720 4.320 -0.000 0.000 0.205 128 K C 1.877 178.489 176.600 0.019 0.000 1.084 128 K CA 0.294 56.596 56.287 0.025 0.000 1.057 128 K CB 0.707 33.218 32.500 0.020 0.000 0.791 128 K HN 0.261 nan 8.250 nan 0.000 0.484 129 G N -0.017 108.795 108.800 0.019 0.000 2.712 129 G HA2 0.097 4.057 3.960 -0.000 0.000 0.212 129 G HA3 0.097 4.057 3.960 -0.000 0.000 0.212 129 G C 1.057 175.959 174.900 0.004 0.000 1.142 129 G CA 0.387 45.492 45.100 0.009 0.000 0.789 129 G HN 0.414 nan 8.290 nan 0.000 0.535 130 G N 0.082 108.885 108.800 0.004 0.000 2.162 130 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.260 130 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.260 130 G C 0.148 175.047 174.900 -0.002 0.000 0.976 130 G CA 0.556 45.657 45.100 0.001 0.000 0.655 130 G HN 1.122 nan 8.290 nan 0.000 0.533 131 N N -0.567 118.131 118.700 -0.004 0.000 2.240 131 N HA 0.487 5.226 4.740 -0.000 0.000 0.302 131 N C 0.709 176.211 175.510 -0.012 0.000 1.106 131 N CA -0.378 52.668 53.050 -0.008 0.000 0.778 131 N CB 1.036 39.517 38.487 -0.010 0.000 1.431 131 N HN 0.174 nan 8.380 nan 0.000 0.479 132 E N 0.178 120.371 120.200 -0.013 0.000 2.136 132 E HA -0.367 3.983 4.350 -0.000 0.000 0.208 132 E C 0.730 177.313 176.600 -0.028 0.000 1.035 132 E CA 2.173 58.563 56.400 -0.016 0.000 0.838 132 E CB 0.009 29.701 29.700 -0.015 0.000 0.748 132 E HN 0.811 nan 8.360 nan 0.000 0.459 133 E N 0.641 120.818 120.200 -0.037 0.000 2.058 133 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 133 E C 2.069 178.617 176.600 -0.086 0.000 0.997 133 E CA 1.517 57.879 56.400 -0.063 0.000 0.801 133 E CB -0.319 29.347 29.700 -0.057 0.000 0.746 133 E HN 0.111 nan 8.360 nan 0.000 0.450 134 S N -1.128 114.538 115.700 -0.058 0.000 2.392 134 S HA -0.233 4.237 4.470 -0.000 0.000 0.232 134 S C 2.046 176.628 174.600 -0.030 0.000 1.041 134 S CA 1.984 60.154 58.200 -0.049 0.000 1.026 134 S CB -0.844 62.351 63.200 -0.008 0.000 0.845 134 S HN 0.487 nan 8.310 nan 0.000 0.465 135 T N -0.544 114.003 114.554 -0.012 0.000 3.163 135 T HA 0.131 4.481 4.350 -0.000 0.000 0.260 135 T C 1.357 176.085 174.700 0.047 0.000 1.156 135 T CA 0.972 63.086 62.100 0.024 0.000 1.072 135 T CB -0.158 68.717 68.868 0.012 0.000 0.937 135 T HN 0.544 nan 8.240 nan 0.000 0.528 136 K N -0.579 119.798 120.400 -0.038 0.000 2.424 136 K HA 0.152 4.472 4.320 -0.000 0.000 0.200 136 K C 1.929 178.366 176.600 -0.272 0.000 1.279 136 K CA 0.871 57.131 56.287 -0.045 0.000 0.918 136 K CB 0.686 33.120 32.500 -0.110 0.000 1.287 136 K HN 0.318 nan 8.250 nan 0.000 0.502 137 T N -3.557 110.712 114.554 -0.476 0.000 3.009 137 T HA 0.214 4.564 4.350 -0.000 0.000 0.267 137 T C 1.222 175.493 174.700 -0.714 0.000 0.942 137 T CA 0.386 62.115 62.100 -0.619 0.000 0.883 137 T CB 1.050 69.686 68.868 -0.387 0.000 1.192 137 T HN 0.246 nan 8.240 nan 0.000 0.524 138 G N 2.921 111.357 108.800 -0.606 0.000 2.198 138 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.260 138 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.260 138 G C 0.357 175.182 174.900 -0.123 0.000 1.025 138 G CA 0.131 45.074 45.100 -0.261 0.000 0.769 138 G HN 0.650 nan 8.290 nan 0.000 0.507 139 N N -2.327 116.285 118.700 -0.145 0.000 2.725 139 N HA -0.290 4.449 4.740 -0.000 0.000 0.249 139 N C 1.486 176.955 175.510 -0.068 0.000 1.103 139 N CA 1.414 54.413 53.050 -0.085 0.000 0.707 139 N CB -1.283 37.179 38.487 -0.042 0.000 1.043 139 N HN 1.529 nan 8.380 nan 0.000 0.553 140 A N -0.063 122.682 122.820 -0.125 0.000 2.209 140 A HA 0.370 4.690 4.320 -0.000 0.000 0.212 140 A C 1.629 179.197 177.584 -0.027 0.000 1.158 140 A CA 1.810 53.797 52.037 -0.084 0.000 0.742 140 A CB -0.260 18.642 19.000 -0.163 0.000 0.790 140 A HN 1.138 nan 8.150 nan 0.000 0.472 141 G N -0.760 108.016 108.800 -0.039 0.000 2.539 141 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.256 141 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.256 141 G C 0.323 175.337 174.900 0.191 0.000 1.233 141 G CA -0.110 45.029 45.100 0.064 0.000 0.936 141 G HN 1.036 nan 8.290 nan 0.000 0.571 142 S N 0.571 116.395 115.700 0.207 0.000 2.580 142 S HA 0.419 4.888 4.470 -0.000 0.000 0.261 142 S C 0.714 175.513 174.600 0.331 0.000 1.366 142 S CA 0.200 58.530 58.200 0.216 0.000 0.996 142 S CB 0.436 63.715 63.200 0.131 0.000 0.902 142 S HN 0.682 nan 8.310 nan 0.000 0.566 143 R N 1.132 121.721 120.500 0.148 0.000 2.215 143 R HA 0.298 4.637 4.340 -0.000 0.000 0.337 143 R C 0.430 176.718 176.300 -0.020 0.000 1.010 143 R CA -0.302 55.776 56.100 -0.036 0.000 0.871 143 R CB 0.314 30.551 30.300 -0.105 0.000 1.134 143 R HN 0.557 nan 8.270 nan 0.000 0.477 144 L N 1.319 122.533 121.223 -0.015 0.000 2.179 144 L HA 0.125 4.464 4.340 -0.000 0.000 0.208 144 L C 0.820 177.672 176.870 -0.031 0.000 1.096 144 L CA 0.757 55.596 54.840 -0.002 0.000 0.779 144 L CB 0.004 42.068 42.059 0.009 0.000 0.922 144 L HN 0.670 nan 8.230 nan 0.000 0.443 145 A N -1.311 121.474 122.820 -0.058 0.000 2.597 145 A HA 0.565 4.885 4.320 -0.000 0.000 0.292 145 A C -1.202 176.338 177.584 -0.072 0.000 1.057 145 A CA -0.498 51.508 52.037 -0.052 0.000 0.674 145 A CB 0.909 19.889 19.000 -0.033 0.000 1.278 145 A HN 0.198 nan 8.150 nan 0.000 0.416 146 c N -1.001 117.564 118.600 -0.059 0.000 3.320 146 c HA 1.072 5.642 4.570 -0.000 0.000 0.335 146 c C 0.134 174.200 174.090 -0.039 0.000 1.430 146 c CA -0.085 56.205 56.329 -0.064 0.000 1.271 146 c CB 1.189 43.640 42.510 -0.098 0.000 1.609 146 c HN 2.635 nan 8.230 nan 0.000 0.457 147 G N -0.362 108.416 108.800 -0.037 0.000 2.601 147 G HA2 0.611 4.571 3.960 -0.000 0.000 0.291 147 G HA3 0.611 4.571 3.960 -0.000 0.000 0.291 147 G C -1.709 173.167 174.900 -0.039 0.000 1.456 147 G CA -0.457 44.626 45.100 -0.029 0.000 0.804 147 G HN 1.271 nan 8.290 nan 0.000 0.499 148 V N 1.032 120.922 119.914 -0.041 0.000 2.583 148 V HA 0.319 4.439 4.120 -0.000 0.000 0.287 148 V C 0.505 176.554 176.094 -0.075 0.000 1.051 148 V CA -0.287 61.978 62.300 -0.058 0.000 1.010 148 V CB 1.264 33.059 31.823 -0.046 0.000 0.988 148 V HN 0.519 nan 8.190 nan 0.000 0.478 149 I N 4.200 124.695 120.570 -0.125 0.000 2.352 149 I HA 0.520 4.689 4.170 -0.000 0.000 0.290 149 I C 0.854 176.887 176.117 -0.140 0.000 1.036 149 I CA 0.422 61.618 61.300 -0.175 0.000 1.336 149 I CB 0.885 38.679 38.000 -0.343 0.000 1.407 149 I HN 0.743 nan 8.210 nan 0.000 0.497 150 G N 6.256 115.000 108.800 -0.094 0.000 2.569 150 G HA2 0.682 4.642 3.960 -0.000 0.000 0.300 150 G HA3 0.682 4.642 3.960 -0.000 0.000 0.300 150 G C -0.687 174.185 174.900 -0.047 0.000 1.269 150 G CA -0.802 44.260 45.100 -0.064 0.000 0.959 150 G HN 0.449 nan 8.290 nan 0.000 0.478 151 I N 1.253 121.803 120.570 -0.034 0.000 2.556 151 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 151 I C 0.925 177.041 176.117 -0.003 0.000 1.114 151 I CA 0.178 61.469 61.300 -0.016 0.000 1.418 151 I CB 1.175 39.167 38.000 -0.013 0.000 1.394 151 I HN 0.522 nan 8.210 nan 0.000 0.552 152 A N 6.176 129.003 122.820 0.012 0.000 2.322 152 A HA 0.513 4.832 4.320 -0.000 0.000 0.327 152 A C -0.332 177.268 177.584 0.027 0.000 1.134 152 A CA -0.571 51.477 52.037 0.018 0.000 0.831 152 A CB 1.266 20.280 19.000 0.024 0.000 1.288 152 A HN 0.710 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.817 119.800 0.028 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481