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 1hl5_1_H DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG 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 0.000 177.623 177.584 0.065 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.043 19.000 0.072 0.000 0.831 2 T N 0.909 115.505 114.554 0.070 0.000 2.882 2 T HA 0.671 5.021 4.350 -0.000 0.000 0.287 2 T C -0.274 174.485 174.700 0.098 0.000 0.992 2 T CA -0.069 62.072 62.100 0.067 0.000 1.076 2 T CB 0.255 69.150 68.868 0.046 0.000 0.961 2 T HN 0.636 nan 8.240 nan 0.000 0.490 3 K N 1.995 122.449 120.400 0.090 0.000 2.375 3 K HA 0.798 5.118 4.320 -0.000 0.000 0.249 3 K C -0.933 175.718 176.600 0.085 0.000 0.942 3 K CA -1.073 55.286 56.287 0.120 0.000 0.806 3 K CB 2.392 34.962 32.500 0.116 0.000 1.227 3 K HN 0.791 nan 8.250 nan 0.000 0.430 4 A N 1.141 124.034 122.820 0.122 0.000 2.569 4 A HA 0.856 5.176 4.320 -0.000 0.000 0.290 4 A C -1.646 176.043 177.584 0.175 0.000 1.136 4 A CA -0.754 51.327 52.037 0.074 0.000 0.710 4 A CB 2.048 20.997 19.000 -0.085 0.000 1.303 4 A HN 0.415 nan 8.150 nan 0.000 0.413 5 V N -0.936 119.053 119.914 0.125 0.000 3.120 5 V HA 0.678 4.798 4.120 -0.000 0.000 0.303 5 V C -1.556 174.607 176.094 0.114 0.000 1.238 5 V CA -0.234 62.135 62.300 0.114 0.000 1.008 5 V CB 1.805 33.630 31.823 0.005 0.000 1.064 5 V HN 1.795 nan 8.190 nan 0.000 0.434 6 C N 5.247 124.619 119.300 0.120 0.000 2.551 6 C HA 0.776 5.236 4.460 -0.000 0.000 0.332 6 C C -0.979 174.030 174.990 0.033 0.000 1.139 6 C CA -0.308 58.764 59.018 0.090 0.000 1.328 6 C CB 0.862 28.717 27.740 0.192 0.000 1.903 6 C HN 0.833 nan 8.230 nan 0.000 0.459 7 V N 7.482 127.401 119.914 0.009 0.000 2.350 7 V HA 0.378 4.498 4.120 -0.000 0.000 0.276 7 V C 0.066 176.158 176.094 -0.004 0.000 1.028 7 V CA -0.202 62.095 62.300 -0.005 0.000 0.860 7 V CB 1.176 32.992 31.823 -0.012 0.000 0.990 7 V HN 0.746 nan 8.190 nan 0.000 0.453 8 L N 6.253 127.475 121.223 -0.002 0.000 2.276 8 L HA 0.587 4.927 4.340 -0.000 0.000 0.286 8 L C 0.130 176.990 176.870 -0.017 0.000 1.061 8 L CA -0.154 54.682 54.840 -0.006 0.000 0.807 8 L CB 0.817 42.882 42.059 0.009 0.000 1.177 8 L HN 0.587 nan 8.230 nan 0.000 0.429 9 K N 1.712 122.098 120.400 -0.023 0.000 2.512 9 K HA 0.823 5.143 4.320 -0.000 0.000 0.263 9 K C -0.381 176.201 176.600 -0.030 0.000 0.966 9 K CA -0.812 55.460 56.287 -0.025 0.000 0.851 9 K CB 2.668 35.155 32.500 -0.021 0.000 1.395 9 K HN 0.693 nan 8.250 nan 0.000 0.440 10 G N -0.220 108.563 108.800 -0.028 0.000 2.846 10 G HA2 0.147 4.106 3.960 -0.000 0.000 0.299 10 G HA3 0.147 4.106 3.960 -0.000 0.000 0.299 10 G C -0.649 174.238 174.900 -0.021 0.000 1.242 10 G CA -0.383 44.700 45.100 -0.029 0.000 0.800 10 G HN 0.492 nan 8.290 nan 0.000 0.538 11 D N -0.180 120.210 120.400 -0.018 0.000 2.277 11 D HA 0.117 4.757 4.640 -0.000 0.000 0.208 11 D C 1.609 177.903 176.300 -0.009 0.000 0.962 11 D CA 1.146 55.139 54.000 -0.011 0.000 0.865 11 D CB 0.272 41.068 40.800 -0.008 0.000 0.939 11 D HN 0.404 nan 8.370 nan 0.000 0.510 12 G N 0.945 109.739 108.800 -0.010 0.000 2.695 12 G HA2 0.283 4.243 3.960 -0.000 0.000 0.213 12 G HA3 0.283 4.243 3.960 -0.000 0.000 0.213 12 G C -1.637 173.255 174.900 -0.013 0.000 1.406 12 G CA -0.407 44.688 45.100 -0.009 0.000 1.049 12 G HN -0.041 nan 8.290 nan 0.000 0.573 13 P HA 0.190 nan 4.420 nan 0.000 0.261 13 P C -0.026 177.257 177.300 -0.028 0.000 1.268 13 P CA -0.095 62.994 63.100 -0.018 0.000 0.833 13 P CB 0.401 32.093 31.700 -0.015 0.000 1.231 14 V N 1.536 121.430 119.914 -0.034 0.000 2.470 14 V HA 0.117 4.237 4.120 -0.000 0.000 0.276 14 V C 0.397 176.467 176.094 -0.039 0.000 1.040 14 V CA 0.506 62.777 62.300 -0.049 0.000 1.008 14 V CB 0.236 32.021 31.823 -0.062 0.000 0.990 14 V HN 0.183 nan 8.190 nan 0.000 0.477 15 Q N 2.523 122.300 119.800 -0.039 0.000 2.377 15 Q HA 0.741 5.081 4.340 -0.000 0.000 0.279 15 Q C -0.215 175.766 176.000 -0.032 0.000 1.049 15 Q CA -0.549 55.236 55.803 -0.031 0.000 0.825 15 Q CB 2.916 31.638 28.738 -0.026 0.000 1.401 15 Q HN 0.926 nan 8.270 nan 0.000 0.404 16 G N 0.898 109.683 108.800 -0.025 0.000 2.559 16 G HA2 0.652 4.612 3.960 -0.000 0.000 0.291 16 G HA3 0.652 4.612 3.960 -0.000 0.000 0.291 16 G C -1.778 173.105 174.900 -0.029 0.000 1.424 16 G CA -0.552 44.531 45.100 -0.029 0.000 0.786 16 G HN 0.435 nan 8.290 nan 0.000 0.485 17 I N 0.759 121.300 120.570 -0.049 0.000 2.499 17 I HA 0.433 4.603 4.170 -0.000 0.000 0.288 17 I C -1.014 175.024 176.117 -0.131 0.000 1.048 17 I CA -0.801 60.455 61.300 -0.072 0.000 1.062 17 I CB 2.075 40.028 38.000 -0.078 0.000 1.238 17 I HN 0.144 nan 8.210 nan 0.000 0.426 18 I N 5.035 125.519 120.570 -0.144 0.000 2.498 18 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 18 I C -0.478 175.378 176.117 -0.436 0.000 1.032 18 I CA -0.714 60.413 61.300 -0.289 0.000 1.073 18 I CB 1.747 39.661 38.000 -0.143 0.000 1.251 18 I HN 0.585 nan 8.210 nan 0.000 0.426 19 N N 5.381 123.574 118.700 -0.845 0.000 2.456 19 N HA 0.690 5.430 4.740 -0.000 0.000 0.296 19 N C -1.329 173.597 175.510 -0.975 0.000 1.102 19 N CA -0.326 52.148 53.050 -0.960 0.000 0.924 19 N CB 1.607 38.971 38.487 -1.871 0.000 1.186 19 N HN 0.229 nan 8.380 nan 0.000 0.492 20 F N 0.132 119.894 119.950 -0.312 0.000 2.551 20 F HA 0.457 4.984 4.527 -0.000 0.000 0.316 20 F C -0.005 175.885 175.800 0.151 0.000 1.089 20 F CA -0.746 57.252 58.000 -0.003 0.000 0.915 20 F CB 2.054 41.060 39.000 0.011 0.000 1.186 20 F HN 0.357 nan 8.300 nan 0.000 0.456 21 E N 2.066 122.553 120.200 0.479 0.000 2.304 21 E HA 0.291 4.641 4.350 -0.000 0.000 0.277 21 E C -1.827 174.927 176.600 0.256 0.000 0.898 21 E CA -0.679 55.941 56.400 0.367 0.000 0.764 21 E CB 1.957 31.913 29.700 0.426 0.000 1.216 21 E HN 0.718 nan 8.360 nan 0.000 0.419 22 Q N 4.449 124.357 119.800 0.180 0.000 2.394 22 Q HA 0.274 4.614 4.340 -0.000 0.000 0.261 22 Q C -0.151 175.905 176.000 0.094 0.000 1.023 22 Q CA -0.339 55.542 55.803 0.131 0.000 0.720 22 Q CB 1.076 29.885 28.738 0.117 0.000 1.241 22 Q HN 0.555 nan 8.270 nan 0.000 0.483 23 K N 1.714 122.159 120.400 0.076 0.000 2.155 23 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 23 K C -0.019 176.607 176.600 0.043 0.000 1.052 23 K CA 0.955 57.274 56.287 0.054 0.000 0.948 23 K CB 0.390 32.913 32.500 0.037 0.000 0.728 23 K HN 0.414 nan 8.250 nan 0.000 0.448 24 E N -0.143 120.082 120.200 0.042 0.000 2.288 24 E HA 0.164 4.514 4.350 -0.000 0.000 0.268 24 E C -1.395 175.224 176.600 0.033 0.000 0.885 24 E CA -0.378 56.041 56.400 0.032 0.000 0.767 24 E CB 2.002 31.717 29.700 0.025 0.000 1.220 24 E HN -0.107 nan 8.360 nan 0.000 0.427 25 S N 2.955 118.670 115.700 0.026 0.000 2.575 25 S HA -0.059 4.411 4.470 -0.000 0.000 0.295 25 S C 0.697 175.308 174.600 0.019 0.000 1.267 25 S CA 0.944 59.157 58.200 0.022 0.000 1.074 25 S CB -0.214 62.995 63.200 0.014 0.000 0.829 25 S HN 0.762 nan 8.310 nan 0.000 0.497 26 N N 1.948 120.660 118.700 0.020 0.000 2.815 26 N HA -0.146 4.594 4.740 -0.000 0.000 0.247 26 N C 0.206 175.732 175.510 0.027 0.000 1.030 26 N CA 1.607 54.665 53.050 0.013 0.000 0.881 26 N CB -1.591 36.891 38.487 -0.008 0.000 1.134 26 N HN 0.790 nan 8.380 nan 0.000 0.582 27 G N -0.699 108.123 108.800 0.037 0.000 2.563 27 G HA2 0.524 4.484 3.960 -0.000 0.000 0.283 27 G HA3 0.524 4.484 3.960 -0.000 0.000 0.283 27 G C -2.473 172.464 174.900 0.062 0.000 1.309 27 G CA -0.751 44.374 45.100 0.043 0.000 1.022 27 G HN 0.185 nan 8.290 nan 0.000 0.501 28 P HA 0.189 nan 4.420 nan 0.000 0.266 28 P C -0.472 176.891 177.300 0.105 0.000 1.195 28 P CA -0.165 62.981 63.100 0.077 0.000 0.768 28 P CB 0.930 32.666 31.700 0.059 0.000 0.838 29 V N 4.538 124.536 119.914 0.140 0.000 2.370 29 V HA 0.234 4.354 4.120 -0.000 0.000 0.283 29 V C 0.499 176.718 176.094 0.209 0.000 1.023 29 V CA -0.555 61.863 62.300 0.196 0.000 0.857 29 V CB 1.136 33.106 31.823 0.245 0.000 0.985 29 V HN 0.416 nan 8.190 nan 0.000 0.443 30 K N 3.505 124.044 120.400 0.232 0.000 2.205 30 K HA 0.641 4.961 4.320 -0.000 0.000 0.279 30 K C -1.015 175.806 176.600 0.369 0.000 1.027 30 K CA -0.460 55.975 56.287 0.246 0.000 0.932 30 K CB 1.788 34.371 32.500 0.138 0.000 1.032 30 K HN 0.446 nan 8.250 nan 0.000 0.466 31 V N 3.852 123.930 119.914 0.274 0.000 2.443 31 V HA 0.503 4.623 4.120 -0.000 0.000 0.293 31 V C -1.090 175.116 176.094 0.187 0.000 1.021 31 V CA -0.818 61.496 62.300 0.023 0.000 0.848 31 V CB 0.397 32.199 31.823 -0.035 0.000 0.998 31 V HN 0.958 nan 8.190 nan 0.000 0.424 32 W N 3.618 124.788 121.300 -0.217 0.000 3.248 32 W HA 0.923 5.583 4.660 -0.000 0.000 0.311 32 W C -0.187 176.255 176.519 -0.129 0.000 1.258 32 W CA -0.043 57.219 57.345 -0.139 0.000 1.191 32 W CB 1.221 30.627 29.460 -0.091 0.000 1.389 32 W HN 0.975 nan 8.180 nan 0.000 0.561 33 G N 0.447 109.208 108.800 -0.065 0.000 2.404 33 G HA2 0.451 4.411 3.960 -0.000 0.000 0.253 33 G HA3 0.451 4.411 3.960 -0.000 0.000 0.253 33 G C -1.647 173.217 174.900 -0.060 0.000 1.253 33 G CA -0.211 44.797 45.100 -0.153 0.000 0.917 33 G HN 1.021 nan 8.290 nan 0.000 0.480 34 S N -1.014 114.641 115.700 -0.074 0.000 2.546 34 S HA 0.792 5.262 4.470 -0.000 0.000 0.274 34 S C -1.200 173.361 174.600 -0.065 0.000 1.121 34 S CA -0.627 57.538 58.200 -0.058 0.000 0.887 34 S CB 1.127 64.308 63.200 -0.031 0.000 1.094 34 S HN 0.677 nan 8.310 nan 0.000 0.474 35 I N 3.964 124.489 120.570 -0.074 0.000 2.545 35 I HA 0.500 4.670 4.170 -0.000 0.000 0.292 35 I C -0.321 175.753 176.117 -0.071 0.000 1.040 35 I CA -0.787 60.471 61.300 -0.070 0.000 1.068 35 I CB 2.198 40.148 38.000 -0.085 0.000 1.251 35 I HN 0.625 nan 8.210 nan 0.000 0.424 36 K N 2.921 123.285 120.400 -0.060 0.000 2.346 36 K HA 0.825 5.145 4.320 -0.000 0.000 0.238 36 K C 0.517 177.080 176.600 -0.062 0.000 1.039 36 K CA -0.376 55.877 56.287 -0.056 0.000 0.861 36 K CB 1.963 34.441 32.500 -0.038 0.000 1.278 36 K HN 0.746 nan 8.250 nan 0.000 0.460 37 G N 0.148 108.916 108.800 -0.053 0.000 2.141 37 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.242 37 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.242 37 G C -0.301 174.560 174.900 -0.065 0.000 0.982 37 G CA 0.225 45.297 45.100 -0.047 0.000 0.662 37 G HN 0.355 nan 8.290 nan 0.000 0.527 38 L N 1.502 122.665 121.223 -0.100 0.000 2.360 38 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 38 L C 1.472 178.325 176.870 -0.027 0.000 1.057 38 L CA -0.400 54.340 54.840 -0.166 0.000 0.803 38 L CB 1.302 43.142 42.059 -0.364 0.000 1.207 38 L HN 0.336 nan 8.230 nan 0.000 0.445 39 T N -1.528 113.075 114.554 0.082 0.000 2.926 39 T HA 0.080 4.430 4.350 -0.000 0.000 0.307 39 T C 0.058 174.892 174.700 0.224 0.000 1.059 39 T CA -0.725 61.466 62.100 0.152 0.000 1.122 39 T CB 0.893 69.866 68.868 0.174 0.000 0.972 39 T HN 0.646 nan 8.240 nan 0.000 0.545 40 E N 1.034 121.306 120.200 0.119 0.000 2.452 40 E HA 0.387 4.737 4.350 -0.000 0.000 0.261 40 E C 0.833 177.488 176.600 0.092 0.000 0.987 40 E CA 0.807 57.263 56.400 0.094 0.000 0.926 40 E CB -0.481 29.247 29.700 0.048 0.000 0.934 40 E HN 1.155 nan 8.360 nan 0.000 0.452 41 G N 2.395 111.243 108.800 0.080 0.000 2.409 41 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.421 41 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.421 41 G C -0.912 173.996 174.900 0.013 0.000 1.259 41 G CA -0.508 44.604 45.100 0.020 0.000 1.011 41 G HN 0.569 nan 8.290 nan 0.000 0.497 42 L N 1.399 122.568 121.223 -0.091 0.000 2.349 42 L HA 0.537 4.877 4.340 -0.000 0.000 0.275 42 L C 0.235 176.954 176.870 -0.252 0.000 1.115 42 L CA -0.552 54.243 54.840 -0.075 0.000 0.820 42 L CB 0.949 42.982 42.059 -0.043 0.000 1.135 42 L HN 0.547 nan 8.230 nan 0.000 0.445 43 H N 1.847 120.939 119.070 0.036 0.000 2.782 43 H HA 0.215 4.771 4.556 -0.000 0.000 0.347 43 H C 0.034 175.421 175.328 0.097 0.000 1.038 43 H CA -0.678 55.414 56.048 0.074 0.000 1.255 43 H CB 1.995 31.794 29.762 0.063 0.000 1.623 43 H HN 0.777 nan 8.280 nan 0.000 0.525 44 G N 1.704 110.637 108.800 0.222 0.000 2.484 44 G HA2 0.162 4.122 3.960 -0.000 0.000 0.235 44 G HA3 0.162 4.122 3.960 -0.000 0.000 0.235 44 G C -0.923 174.022 174.900 0.074 0.000 1.282 44 G CA 0.200 45.367 45.100 0.112 0.000 0.857 44 G HN 0.421 nan 8.290 nan 0.000 0.571 45 F N 2.277 121.918 119.950 -0.516 0.000 2.831 45 F HA 0.472 4.999 4.527 -0.000 0.000 0.346 45 F C -0.586 174.997 175.800 -0.361 0.000 1.224 45 F CA -0.863 56.963 58.000 -0.289 0.000 1.048 45 F CB 1.086 40.034 39.000 -0.086 0.000 1.339 45 F HN 0.640 nan 8.300 nan 0.000 0.514 46 H N 2.927 121.963 119.070 -0.056 0.000 2.895 46 H HA 0.667 5.223 4.556 -0.000 0.000 0.373 46 H C -1.277 174.005 175.328 -0.077 0.000 1.174 46 H CA -1.394 54.589 56.048 -0.108 0.000 1.144 46 H CB 2.247 31.882 29.762 -0.211 0.000 1.793 46 H HN 0.237 nan 8.280 nan 0.000 0.551 47 V N 2.950 122.896 119.914 0.053 0.000 2.406 47 V HA 0.109 4.229 4.120 -0.000 0.000 0.272 47 V C 0.189 176.349 176.094 0.110 0.000 1.043 47 V CA -0.360 61.976 62.300 0.060 0.000 0.915 47 V CB 0.176 32.014 31.823 0.025 0.000 0.988 47 V HN 0.722 nan 8.190 nan 0.000 0.466 48 H N 2.636 121.710 119.070 0.006 0.000 2.496 48 H HA 0.234 4.790 4.556 -0.000 0.000 0.342 48 H C 0.853 176.116 175.328 -0.109 0.000 1.170 48 H CA -0.434 55.632 56.048 0.030 0.000 1.274 48 H CB 2.216 32.026 29.762 0.080 0.000 1.538 48 H HN 0.735 nan 8.280 nan 0.000 0.542 49 E N 1.720 121.839 120.200 -0.136 0.000 2.038 49 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 49 E C -0.408 175.862 176.600 -0.550 0.000 1.000 49 E CA 1.219 57.330 56.400 -0.481 0.000 0.803 49 E CB 0.219 29.325 29.700 -0.989 0.000 0.750 49 E HN 0.241 nan 8.360 nan 0.000 0.448 50 F N -0.751 119.205 119.950 0.010 0.000 2.422 50 F HA 0.402 4.929 4.527 -0.000 0.000 0.333 50 F C 0.982 176.758 175.800 -0.040 0.000 1.095 50 F CA -0.721 57.264 58.000 -0.025 0.000 1.038 50 F CB 1.681 40.680 39.000 -0.001 0.000 1.156 50 F HN -0.118 nan 8.300 nan 0.000 0.483 51 G N 1.281 110.154 108.800 0.122 0.000 3.581 51 G HA2 0.110 4.070 3.960 -0.000 0.000 0.255 51 G HA3 0.110 4.070 3.960 -0.000 0.000 0.255 51 G C -0.801 174.128 174.900 0.048 0.000 1.121 51 G CA -0.106 45.018 45.100 0.039 0.000 1.739 51 G HN 0.499 nan 8.290 nan 0.000 0.646 52 D N 0.179 120.628 120.400 0.081 0.000 2.440 52 D HA 0.116 4.756 4.640 -0.000 0.000 0.239 52 D C 0.058 176.373 176.300 0.025 0.000 1.084 52 D CA -0.604 53.418 54.000 0.037 0.000 0.843 52 D CB 0.702 41.513 40.800 0.019 0.000 1.097 52 D HN 0.196 nan 8.370 nan 0.000 0.531 53 N N 2.563 121.265 118.700 0.003 0.000 2.275 53 N HA -0.042 4.698 4.740 -0.000 0.000 0.236 53 N C 0.930 176.434 175.510 -0.010 0.000 1.154 53 N CA 0.063 53.110 53.050 -0.005 0.000 0.866 53 N CB 0.569 39.049 38.487 -0.012 0.000 1.093 53 N HN 0.420 nan 8.380 nan 0.000 0.515 54 T N -2.552 111.994 114.554 -0.012 0.000 2.867 54 T HA 0.009 4.359 4.350 -0.000 0.000 0.268 54 T C 1.259 175.950 174.700 -0.014 0.000 1.057 54 T CA 0.845 62.935 62.100 -0.016 0.000 1.136 54 T CB -0.014 68.840 68.868 -0.023 0.000 0.874 54 T HN 0.170 nan 8.240 nan 0.000 0.466 55 A N 0.694 123.507 122.820 -0.010 0.000 2.911 55 A HA 0.739 5.059 4.320 -0.000 0.000 0.304 55 A C 1.188 178.768 177.584 -0.006 0.000 1.144 55 A CA -0.009 52.024 52.037 -0.007 0.000 0.988 55 A CB -0.856 18.141 19.000 -0.005 0.000 1.141 55 A HN 1.150 nan 8.150 nan 0.000 0.552 56 G N -0.931 107.862 108.800 -0.011 0.000 2.598 56 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 56 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 56 G C 0.958 175.846 174.900 -0.021 0.000 1.302 56 G CA -0.135 44.956 45.100 -0.016 0.000 0.903 56 G HN 0.791 nan 8.290 nan 0.000 0.575 57 c N 0.230 118.808 118.600 -0.037 0.000 2.437 57 c HA 0.099 4.669 4.570 -0.000 0.000 0.283 57 c C 3.129 177.195 174.090 -0.040 0.000 1.424 57 c CA 1.790 58.081 56.329 -0.064 0.000 1.782 57 c CB -1.653 40.791 42.510 -0.111 0.000 1.833 57 c HN 0.850 nan 8.230 nan 0.000 0.532 58 T N 1.754 116.302 114.554 -0.009 0.000 2.720 58 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 58 T C 1.885 176.616 174.700 0.052 0.000 1.037 58 T CA 2.127 64.240 62.100 0.022 0.000 1.144 58 T CB -0.359 68.522 68.868 0.021 0.000 0.864 58 T HN 0.773 nan 8.240 nan 0.000 0.444 59 S N 1.499 117.224 115.700 0.041 0.000 2.603 59 S HA 0.221 4.691 4.470 -0.000 0.000 0.229 59 S C 2.132 176.816 174.600 0.140 0.000 0.972 59 S CA 0.485 58.721 58.200 0.060 0.000 0.935 59 S CB -0.369 62.840 63.200 0.015 0.000 0.769 59 S HN 0.507 nan 8.310 nan 0.000 0.536 60 A N 1.501 124.402 122.820 0.134 0.000 2.172 60 A HA 0.475 4.795 4.320 -0.000 0.000 0.216 60 A C 1.597 179.381 177.584 0.333 0.000 1.154 60 A CA 0.701 52.857 52.037 0.198 0.000 0.701 60 A CB -1.268 17.770 19.000 0.063 0.000 0.789 60 A HN 1.337 nan 8.150 nan 0.000 0.465 61 G N -0.850 108.152 108.800 0.336 0.000 2.642 61 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.231 61 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.231 61 G C -2.456 172.627 174.900 0.305 0.000 1.338 61 G CA -0.162 45.146 45.100 0.347 0.000 0.883 61 G HN 0.515 nan 8.290 nan 0.000 0.570 62 P HA 0.300 nan 4.420 nan 0.000 0.306 62 P C -0.216 176.943 177.300 -0.235 0.000 1.309 62 P CA -0.521 62.542 63.100 -0.061 0.000 0.759 62 P CB 0.484 32.098 31.700 -0.142 0.000 1.314 63 H N -1.140 117.592 119.070 -0.564 0.000 2.815 63 H HA 0.047 4.603 4.556 -0.000 0.000 0.350 63 H C 0.067 175.172 175.328 -0.373 0.000 1.080 63 H CA -0.622 55.062 56.048 -0.607 0.000 1.433 63 H CB -0.003 29.417 29.762 -0.570 0.000 1.432 63 H HN 0.275 nan 8.280 nan 0.000 0.592 64 F N 3.374 123.174 119.950 -0.249 0.000 2.571 64 F HA -0.017 4.510 4.527 -0.000 0.000 0.384 64 F C 0.215 175.881 175.800 -0.223 0.000 1.058 64 F CA -0.377 57.479 58.000 -0.239 0.000 1.200 64 F CB -0.014 38.875 39.000 -0.185 0.000 1.077 64 F HN 0.505 nan 8.300 nan 0.000 0.558 65 N N 7.718 126.119 118.700 -0.498 0.000 2.666 65 N HA 0.274 5.014 4.740 -0.000 0.000 0.253 65 N C -2.156 173.103 175.510 -0.417 0.000 1.621 65 N CA -1.252 51.526 53.050 -0.454 0.000 0.785 65 N CB 0.475 38.751 38.487 -0.351 0.000 1.332 65 N HN 0.267 nan 8.380 nan 0.000 0.514 66 P HA -0.061 nan 4.420 nan 0.000 0.222 66 P C 0.824 178.004 177.300 -0.200 0.000 1.147 66 P CA 0.764 63.644 63.100 -0.366 0.000 0.790 66 P CB 0.566 32.002 31.700 -0.441 0.000 0.780 67 L N -0.763 120.333 121.223 -0.212 0.000 2.611 67 L HA 0.141 4.481 4.340 -0.000 0.000 0.229 67 L C 0.359 177.191 176.870 -0.063 0.000 1.137 67 L CA -0.052 54.729 54.840 -0.098 0.000 0.901 67 L CB -0.651 41.363 42.059 -0.075 0.000 1.098 67 L HN -0.135 nan 8.230 nan 0.000 0.456 68 S N 0.668 116.326 115.700 -0.071 0.000 3.631 68 S HA -0.168 4.302 4.470 -0.000 0.000 0.366 68 S C 0.378 174.979 174.600 0.003 0.000 0.993 68 S CA 0.686 58.868 58.200 -0.030 0.000 1.167 68 S CB -1.290 61.896 63.200 -0.023 0.000 0.909 68 S HN 0.500 nan 8.310 nan 0.000 0.478 69 R N 0.325 120.846 120.500 0.035 0.000 2.875 69 R HA 0.537 4.877 4.340 -0.000 0.000 0.251 69 R C 0.095 176.433 176.300 0.063 0.000 1.123 69 R CA -1.082 55.033 56.100 0.025 0.000 1.064 69 R CB 0.607 30.894 30.300 -0.022 0.000 1.205 69 R HN 0.032 nan 8.270 nan 0.000 0.503 70 K N 0.967 121.338 120.400 -0.048 0.000 2.090 70 K HA 0.143 4.463 4.320 -0.000 0.000 0.250 70 K C -0.060 176.260 176.600 -0.467 0.000 1.004 70 K CA -0.478 55.743 56.287 -0.110 0.000 0.919 70 K CB 0.409 32.870 32.500 -0.064 0.000 1.045 70 K HN 0.526 nan 8.250 nan 0.000 0.471 71 H N -0.832 117.855 119.070 -0.638 0.000 2.764 71 H HA 0.351 4.907 4.556 -0.000 0.000 0.341 71 H C 0.165 175.298 175.328 -0.325 0.000 1.072 71 H CA 1.014 56.618 56.048 -0.739 0.000 1.444 71 H CB 0.513 30.097 29.762 -0.297 0.000 1.458 71 H HN 0.691 nan 8.280 nan 0.000 0.572 72 G N 1.957 110.256 108.800 -0.835 0.000 2.870 72 G HA2 0.496 4.456 3.960 -0.000 0.000 0.299 72 G HA3 0.496 4.456 3.960 -0.000 0.000 0.299 72 G C -0.426 174.198 174.900 -0.460 0.000 1.324 72 G CA -0.538 44.287 45.100 -0.458 0.000 0.808 72 G HN 0.884 nan 8.290 nan 0.000 0.535 73 G N -0.850 107.833 108.800 -0.194 0.000 2.504 73 G HA2 0.542 4.502 3.960 -0.000 0.000 0.288 73 G HA3 0.542 4.502 3.960 -0.000 0.000 0.288 73 G C -1.125 173.731 174.900 -0.073 0.000 1.182 73 G CA -0.963 44.081 45.100 -0.093 0.000 0.894 73 G HN 0.314 nan 8.290 nan 0.000 0.521 74 P HA -0.060 nan 4.420 nan 0.000 0.218 74 P C 1.182 178.484 177.300 0.002 0.000 1.149 74 P CA 1.185 64.290 63.100 0.008 0.000 0.817 74 P CB 0.280 32.012 31.700 0.054 0.000 0.785 75 K N -0.763 119.637 120.400 -0.000 0.000 2.459 75 K HA 0.049 4.369 4.320 -0.000 0.000 0.193 75 K C 0.233 176.824 176.600 -0.014 0.000 1.030 75 K CA 0.197 56.484 56.287 -0.000 0.000 1.026 75 K CB -0.113 32.390 32.500 0.006 0.000 0.809 75 K HN 0.241 nan 8.250 nan 0.000 0.504 76 D N 1.451 121.830 120.400 -0.034 0.000 2.304 76 D HA 0.000 4.640 4.640 -0.000 0.000 0.247 76 D C 0.772 177.047 176.300 -0.043 0.000 1.089 76 D CA 0.102 54.076 54.000 -0.044 0.000 0.910 76 D CB 1.575 42.332 40.800 -0.072 0.000 1.199 76 D HN 0.044 nan 8.370 nan 0.000 0.426 77 E N 0.569 120.748 120.200 -0.035 0.000 2.106 77 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 77 E C 0.083 176.656 176.600 -0.044 0.000 0.984 77 E CA 0.777 57.160 56.400 -0.029 0.000 0.806 77 E CB 0.299 29.986 29.700 -0.021 0.000 0.750 77 E HN 0.303 nan 8.360 nan 0.000 0.458 78 E N 0.665 120.829 120.200 -0.061 0.000 2.001 78 E HA 0.110 4.460 4.350 -0.000 0.000 0.279 78 E C -0.954 175.561 176.600 -0.141 0.000 1.045 78 E CA -0.278 56.072 56.400 -0.083 0.000 0.833 78 E CB 0.229 29.885 29.700 -0.073 0.000 1.077 78 E HN 0.141 nan 8.360 nan 0.000 0.397 79 R N 2.011 122.417 120.500 -0.158 0.000 2.733 79 R HA 0.428 4.768 4.340 -0.000 0.000 0.272 79 R C -0.903 175.287 176.300 -0.182 0.000 1.029 79 R CA -0.983 54.967 56.100 -0.250 0.000 0.888 79 R CB 0.619 30.803 30.300 -0.193 0.000 1.251 79 R HN 0.388 nan 8.270 nan 0.000 0.464 80 H N -0.192 118.798 119.070 -0.133 0.000 2.629 80 H HA 0.104 4.660 4.556 -0.000 0.000 0.357 80 H C 1.129 176.348 175.328 -0.182 0.000 1.121 80 H CA -0.604 55.360 56.048 -0.141 0.000 1.406 80 H CB 1.680 31.412 29.762 -0.051 0.000 1.456 80 H HN 0.290 nan 8.280 nan 0.000 0.579 81 V N 2.666 122.475 119.914 -0.176 0.000 2.380 81 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 81 V C 2.311 178.384 176.094 -0.035 0.000 1.063 81 V CA 2.368 64.523 62.300 -0.243 0.000 1.055 81 V CB -0.732 30.707 31.823 -0.639 0.000 0.657 81 V HN 1.085 nan 8.190 nan 0.000 0.455 82 G N -0.685 108.126 108.800 0.018 0.000 2.776 82 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.209 82 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.209 82 G C 0.197 175.118 174.900 0.036 0.000 1.145 82 G CA -0.012 45.130 45.100 0.070 0.000 0.791 82 G HN 0.466 nan 8.290 nan 0.000 0.530 83 D N 0.794 121.218 120.400 0.041 0.000 2.435 83 D HA 0.204 4.844 4.640 -0.000 0.000 0.230 83 D C 1.146 177.511 176.300 0.108 0.000 1.215 83 D CA -0.010 54.025 54.000 0.058 0.000 0.947 83 D CB 1.069 41.798 40.800 -0.119 0.000 1.048 83 D HN 0.136 nan 8.370 nan 0.000 0.512 84 L N 1.165 122.503 121.223 0.193 0.000 2.667 84 L HA 0.241 4.581 4.340 -0.000 0.000 0.232 84 L C 1.549 178.567 176.870 0.245 0.000 1.138 84 L CA -0.235 54.733 54.840 0.213 0.000 0.921 84 L CB -0.279 41.936 42.059 0.259 0.000 1.180 84 L HN 0.517 nan 8.230 nan 0.000 0.487 85 G N 1.033 109.972 108.800 0.232 0.000 2.509 85 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.259 85 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.259 85 G C -0.239 174.774 174.900 0.189 0.000 1.169 85 G CA -0.368 44.848 45.100 0.194 0.000 0.953 85 G HN 0.292 nan 8.290 nan 0.000 0.563 86 N N -0.130 118.647 118.700 0.128 0.000 2.328 86 N HA 0.661 5.401 4.740 -0.000 0.000 0.299 86 N C 0.028 175.536 175.510 -0.003 0.000 1.179 86 N CA 0.249 53.352 53.050 0.088 0.000 0.793 86 N CB 2.291 40.818 38.487 0.067 0.000 1.366 86 N HN 1.292 nan 8.380 nan 0.000 0.493 87 V N -1.856 118.022 119.914 -0.061 0.000 3.019 87 V HA 0.764 4.884 4.120 -0.000 0.000 0.317 87 V C -0.137 175.942 176.094 -0.025 0.000 1.094 87 V CA -0.460 61.745 62.300 -0.158 0.000 1.000 87 V CB 1.688 33.274 31.823 -0.395 0.000 1.060 87 V HN 0.580 nan 8.190 nan 0.000 0.443 88 T N 2.344 116.878 114.554 -0.032 0.000 2.809 88 T HA 0.783 5.133 4.350 -0.000 0.000 0.284 88 T C -0.074 174.640 174.700 0.023 0.000 0.992 88 T CA 0.093 62.207 62.100 0.024 0.000 0.957 88 T CB 1.214 70.085 68.868 0.004 0.000 0.942 88 T HN 1.332 nan 8.240 nan 0.000 0.439 89 A N 3.317 126.185 122.820 0.081 0.000 2.310 89 A HA 0.667 4.987 4.320 -0.000 0.000 0.299 89 A C 0.350 177.955 177.584 0.035 0.000 1.147 89 A CA -0.797 51.263 52.037 0.038 0.000 0.818 89 A CB 0.340 19.363 19.000 0.040 0.000 1.096 89 A HN 0.861 nan 8.150 nan 0.000 0.495 90 D N 0.923 121.330 120.400 0.012 0.000 2.478 90 D HA 0.121 4.761 4.640 -0.000 0.000 0.274 90 D C 1.062 177.371 176.300 0.014 0.000 1.234 90 D CA -0.094 53.912 54.000 0.010 0.000 1.069 90 D CB 0.286 41.087 40.800 0.001 0.000 1.113 90 D HN 0.524 nan 8.370 nan 0.000 0.571 91 K N -1.028 119.378 120.400 0.010 0.000 2.209 91 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 91 K C 0.456 177.061 176.600 0.009 0.000 1.048 91 K CA 1.325 57.618 56.287 0.011 0.000 0.940 91 K CB -0.233 32.272 32.500 0.008 0.000 0.729 91 K HN 0.194 nan 8.250 nan 0.000 0.451 92 D N 0.465 120.867 120.400 0.004 0.000 2.336 92 D HA 0.057 4.697 4.640 -0.000 0.000 0.229 92 D C 0.854 177.151 176.300 -0.004 0.000 1.061 92 D CA 0.954 54.954 54.000 -0.000 0.000 0.875 92 D CB 0.568 41.366 40.800 -0.003 0.000 0.904 92 D HN 0.565 nan 8.370 nan 0.000 0.525 93 G N 0.369 109.168 108.800 -0.001 0.000 2.136 93 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 93 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 93 G C 0.235 175.116 174.900 -0.032 0.000 0.989 93 G CA 0.131 45.225 45.100 -0.011 0.000 0.682 93 G HN 0.288 nan 8.290 nan 0.000 0.522 94 V N 0.653 120.552 119.914 -0.025 0.000 2.398 94 V HA 0.779 4.899 4.120 -0.000 0.000 0.286 94 V C 0.586 176.656 176.094 -0.041 0.000 1.026 94 V CA -0.251 62.027 62.300 -0.036 0.000 0.868 94 V CB 1.600 33.407 31.823 -0.026 0.000 0.982 94 V HN 1.119 nan 8.190 nan 0.000 0.443 95 A N 3.542 126.323 122.820 -0.065 0.000 2.249 95 A HA 0.579 4.899 4.320 -0.000 0.000 0.314 95 A C -0.335 177.200 177.584 -0.082 0.000 1.290 95 A CA -0.578 51.412 52.037 -0.078 0.000 0.893 95 A CB 0.221 19.151 19.000 -0.118 0.000 1.165 95 A HN 0.765 nan 8.150 nan 0.000 0.530 96 D N 2.967 123.331 120.400 -0.061 0.000 2.456 96 D HA 0.286 4.926 4.640 -0.000 0.000 0.219 96 D C -0.172 176.092 176.300 -0.059 0.000 1.126 96 D CA 0.225 54.199 54.000 -0.043 0.000 0.890 96 D CB 1.386 42.177 40.800 -0.016 0.000 1.025 96 D HN 0.207 nan 8.370 nan 0.000 0.511 97 V N 1.763 121.623 119.914 -0.089 0.000 2.583 97 V HA 0.320 4.440 4.120 -0.000 0.000 0.287 97 V C 0.609 176.696 176.094 -0.011 0.000 1.051 97 V CA 0.013 62.231 62.300 -0.136 0.000 1.010 97 V CB 1.484 33.138 31.823 -0.281 0.000 0.988 97 V HN 0.447 nan 8.190 nan 0.000 0.478 98 S N 5.533 121.225 115.700 -0.012 0.000 2.706 98 S HA 0.690 5.160 4.470 -0.000 0.000 0.270 98 S C -1.165 173.456 174.600 0.036 0.000 1.163 98 S CA -0.424 57.810 58.200 0.057 0.000 1.042 98 S CB 0.388 63.609 63.200 0.035 0.000 1.079 98 S HN 0.550 nan 8.310 nan 0.000 0.474 99 I N 3.088 123.704 120.570 0.075 0.000 2.769 99 I HA 0.523 4.693 4.170 -0.000 0.000 0.298 99 I C -0.539 175.640 176.117 0.104 0.000 1.128 99 I CA -0.582 60.768 61.300 0.084 0.000 1.031 99 I CB 2.322 40.397 38.000 0.125 0.000 1.235 99 I HN 0.599 nan 8.210 nan 0.000 0.423 100 E N 4.014 124.266 120.200 0.088 0.000 2.234 100 E HA 0.487 4.836 4.350 -0.000 0.000 0.266 100 E C -1.927 174.732 176.600 0.099 0.000 0.877 100 E CA -0.513 55.943 56.400 0.092 0.000 0.758 100 E CB 2.230 31.964 29.700 0.057 0.000 1.170 100 E HN 0.586 nan 8.360 nan 0.000 0.415 101 D N 1.578 122.050 120.400 0.121 0.000 2.857 101 D HA 0.313 4.953 4.640 -0.000 0.000 0.227 101 D C -0.760 175.610 176.300 0.116 0.000 1.192 101 D CA -0.458 53.612 54.000 0.117 0.000 0.857 101 D CB 2.092 42.978 40.800 0.143 0.000 1.645 101 D HN 0.222 nan 8.370 nan 0.000 0.482 102 S N 1.098 116.857 115.700 0.097 0.000 2.559 102 S HA 0.113 4.583 4.470 -0.000 0.000 0.226 102 S C 1.236 175.902 174.600 0.110 0.000 1.000 102 S CA -0.265 57.990 58.200 0.093 0.000 0.948 102 S CB 0.670 63.909 63.200 0.065 0.000 0.870 102 S HN 0.383 nan 8.310 nan 0.000 0.497 103 V N 2.424 122.415 119.914 0.128 0.000 2.426 103 V HA 0.160 4.280 4.120 -0.000 0.000 0.242 103 V C 1.180 177.421 176.094 0.246 0.000 1.036 103 V CA 0.595 63.002 62.300 0.178 0.000 1.044 103 V CB -0.359 31.529 31.823 0.109 0.000 0.688 103 V HN 0.558 nan 8.190 nan 0.000 0.462 104 I N -1.077 119.603 120.570 0.184 0.000 3.246 104 I HA 0.422 4.592 4.170 -0.000 0.000 0.280 104 I C 0.197 176.434 176.117 0.200 0.000 1.239 104 I CA 0.516 61.938 61.300 0.205 0.000 1.336 104 I CB 0.559 38.670 38.000 0.184 0.000 1.383 104 I HN 0.166 nan 8.210 nan 0.000 0.617 105 S N 1.737 117.545 115.700 0.180 0.000 2.588 105 S HA 0.513 4.983 4.470 -0.000 0.000 0.269 105 S C -0.198 174.446 174.600 0.073 0.000 1.157 105 S CA -0.871 57.406 58.200 0.128 0.000 0.824 105 S CB 1.525 64.795 63.200 0.117 0.000 1.126 105 S HN 0.683 nan 8.310 nan 0.000 0.464 106 L N 2.470 123.724 121.223 0.052 0.000 2.700 106 L HA 0.373 4.713 4.340 -0.000 0.000 0.234 106 L C 0.442 177.318 176.870 0.010 0.000 1.156 106 L CA -0.004 54.840 54.840 0.007 0.000 0.946 106 L CB 0.020 42.092 42.059 0.022 0.000 1.216 106 L HN 0.671 nan 8.230 nan 0.000 0.493 107 S N -1.674 114.044 115.700 0.029 0.000 2.615 107 S HA 0.815 5.285 4.470 -0.000 0.000 0.269 107 S C -0.090 174.532 174.600 0.038 0.000 1.161 107 S CA -0.075 58.139 58.200 0.024 0.000 0.817 107 S CB 2.045 65.257 63.200 0.019 0.000 1.131 107 S HN 0.335 nan 8.310 nan 0.000 0.467 108 G N 1.645 110.464 108.800 0.032 0.000 2.642 108 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.231 108 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.231 108 G C -0.014 174.932 174.900 0.076 0.000 1.338 108 G CA 0.596 45.716 45.100 0.033 0.000 0.883 108 G HN 0.830 nan 8.290 nan 0.000 0.570 109 D N -0.325 120.115 120.400 0.068 0.000 2.178 109 D HA -0.014 4.626 4.640 -0.000 0.000 0.201 109 D C 1.777 178.300 176.300 0.372 0.000 0.980 109 D CA 1.557 55.652 54.000 0.159 0.000 0.842 109 D CB -0.190 40.666 40.800 0.093 0.000 0.948 109 D HN 0.603 nan 8.370 nan 0.000 0.472 110 H N -1.190 117.960 119.070 0.132 0.000 2.507 110 H HA 0.220 4.776 4.556 -0.000 0.000 0.294 110 H C 0.164 175.649 175.328 0.263 0.000 1.064 110 H CA -0.903 55.280 56.048 0.225 0.000 1.138 110 H CB 0.246 30.077 29.762 0.116 0.000 1.515 110 H HN 0.037 nan 8.280 nan 0.000 0.547 111 C N 2.301 121.756 119.300 0.259 0.000 2.634 111 C HA 0.022 4.482 4.460 -0.000 0.000 0.418 111 C C 2.025 176.967 174.990 -0.080 0.000 1.373 111 C CA -0.121 58.941 59.018 0.074 0.000 1.756 111 C CB -1.175 26.576 27.740 0.018 0.000 2.589 111 C HN 0.711 nan 8.230 nan 0.000 0.602 112 I N 4.800 125.278 120.570 -0.153 0.000 4.018 112 I HA 0.343 4.513 4.170 -0.000 0.000 0.337 112 I C 0.304 176.219 176.117 -0.337 0.000 1.327 112 I CA -0.196 60.911 61.300 -0.321 0.000 1.100 112 I CB -0.368 37.471 38.000 -0.268 0.000 1.025 112 I HN 0.353 nan 8.210 nan 0.000 0.396 113 I N 3.634 124.048 120.570 -0.259 0.000 2.648 113 I HA 0.137 4.307 4.170 -0.000 0.000 0.284 113 I C 1.553 177.555 176.117 -0.191 0.000 1.153 113 I CA 1.472 62.637 61.300 -0.225 0.000 1.426 113 I CB 0.134 38.045 38.000 -0.148 0.000 1.381 113 I HN 0.605 nan 8.210 nan 0.000 0.571 114 G N 6.160 114.861 108.800 -0.164 0.000 2.176 114 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 114 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 114 G C 0.594 175.412 174.900 -0.136 0.000 0.979 114 G CA -0.106 44.921 45.100 -0.122 0.000 0.641 114 G HN 0.604 nan 8.290 nan 0.000 0.530 115 R N -0.538 119.838 120.500 -0.205 0.000 2.730 115 R HA 0.712 5.052 4.340 -0.000 0.000 0.228 115 R C -0.514 175.704 176.300 -0.136 0.000 1.312 115 R CA -0.308 55.667 56.100 -0.208 0.000 1.093 115 R CB 0.514 30.583 30.300 -0.384 0.000 1.583 115 R HN 0.108 nan 8.270 nan 0.000 0.535 116 T N 1.473 115.975 114.554 -0.086 0.000 2.807 116 T HA 0.332 4.682 4.350 -0.000 0.000 0.279 116 T C -0.992 173.688 174.700 -0.034 0.000 0.993 116 T CA -0.601 61.472 62.100 -0.044 0.000 0.970 116 T CB 1.201 70.064 68.868 -0.008 0.000 0.950 116 T HN 0.178 nan 8.240 nan 0.000 0.441 117 L N 5.048 126.241 121.223 -0.050 0.000 2.307 117 L HA 0.746 5.086 4.340 -0.000 0.000 0.282 117 L C -1.012 175.798 176.870 -0.100 0.000 1.051 117 L CA -0.193 54.602 54.840 -0.076 0.000 0.804 117 L CB 0.963 42.998 42.059 -0.039 0.000 1.197 117 L HN 0.419 nan 8.230 nan 0.000 0.431 118 V N 5.476 125.314 119.914 -0.127 0.000 2.656 118 V HA 0.538 4.658 4.120 -0.000 0.000 0.307 118 V C -0.685 175.345 176.094 -0.106 0.000 1.051 118 V CA -0.762 61.434 62.300 -0.173 0.000 0.893 118 V CB 1.969 33.578 31.823 -0.356 0.000 0.999 118 V HN 0.586 nan 8.190 nan 0.000 0.426 119 V N 4.491 124.363 119.914 -0.069 0.000 2.513 119 V HA 0.611 4.731 4.120 -0.000 0.000 0.299 119 V C -0.533 175.533 176.094 -0.047 0.000 1.035 119 V CA -0.210 62.137 62.300 0.078 0.000 0.889 119 V CB 1.560 33.475 31.823 0.152 0.000 0.988 119 V HN 0.920 nan 8.190 nan 0.000 0.440 120 H N 3.392 122.558 119.070 0.160 0.000 2.615 120 H HA 0.329 4.885 4.556 -0.000 0.000 0.346 120 H C 0.630 176.119 175.328 0.268 0.000 1.200 120 H CA 0.033 56.192 56.048 0.185 0.000 1.264 120 H CB 2.080 31.968 29.762 0.210 0.000 1.699 120 H HN 0.854 nan 8.280 nan 0.000 0.567 121 E N 1.186 121.599 120.200 0.355 0.000 2.077 121 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 121 E C -0.345 176.377 176.600 0.204 0.000 0.989 121 E CA 1.230 57.797 56.400 0.279 0.000 0.800 121 E CB 0.391 30.199 29.700 0.181 0.000 0.746 121 E HN 0.411 nan 8.360 nan 0.000 0.452 122 K N -0.758 119.723 120.400 0.135 0.000 2.331 122 K HA 0.564 4.884 4.320 -0.000 0.000 0.238 122 K C -0.972 175.612 176.600 -0.027 0.000 1.058 122 K CA -0.562 55.714 56.287 -0.018 0.000 0.871 122 K CB 1.673 34.182 32.500 0.014 0.000 1.292 122 K HN 0.068 nan 8.250 nan 0.000 0.470 123 A N 1.115 123.894 122.820 -0.068 0.000 2.462 123 A HA 0.024 4.344 4.320 -0.000 0.000 0.243 123 A C -0.385 177.226 177.584 0.045 0.000 1.076 123 A CA 0.127 52.155 52.037 -0.016 0.000 0.773 123 A CB 0.008 18.993 19.000 -0.024 0.000 1.010 123 A HN 0.644 nan 8.150 nan 0.000 0.493 124 D N 1.358 121.819 120.400 0.101 0.000 2.317 124 D HA 0.140 4.780 4.640 -0.000 0.000 0.252 124 D C 0.229 176.613 176.300 0.139 0.000 1.174 124 D CA -0.191 53.910 54.000 0.169 0.000 0.866 124 D CB 0.963 41.956 40.800 0.323 0.000 1.127 124 D HN 0.524 nan 8.370 nan 0.000 0.467 125 D N 3.814 124.281 120.400 0.111 0.000 2.328 125 D HA -0.045 4.595 4.640 -0.000 0.000 0.226 125 D C 1.170 177.534 176.300 0.106 0.000 1.066 125 D CA -0.169 53.880 54.000 0.082 0.000 0.861 125 D CB -0.568 40.259 40.800 0.046 0.000 0.912 125 D HN 0.558 nan 8.370 nan 0.000 0.521 126 L N -1.058 120.276 121.223 0.184 0.000 4.001 126 L HA -0.238 4.102 4.340 -0.000 0.000 0.413 126 L C 1.309 178.243 176.870 0.106 0.000 1.185 126 L CA 0.264 55.189 54.840 0.142 0.000 0.963 126 L CB -2.171 39.926 42.059 0.063 0.000 1.976 126 L HN 0.445 nan 8.230 nan 0.000 0.939 127 G N -0.584 108.330 108.800 0.190 0.000 2.157 127 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.248 127 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.248 127 G C 0.551 175.479 174.900 0.047 0.000 0.979 127 G CA 0.553 45.721 45.100 0.114 0.000 0.650 127 G HN 0.515 nan 8.290 nan 0.000 0.529 128 K N 0.212 120.638 120.400 0.043 0.000 2.498 128 K HA 0.375 4.695 4.320 -0.000 0.000 0.207 128 K C 2.002 178.613 176.600 0.018 0.000 1.033 128 K CA 0.312 56.612 56.287 0.023 0.000 1.138 128 K CB 0.672 33.184 32.500 0.019 0.000 0.860 128 K HN 0.259 nan 8.250 nan 0.000 0.490 129 G N 0.340 109.151 108.800 0.019 0.000 2.880 129 G HA2 0.081 4.041 3.960 -0.000 0.000 0.209 129 G HA3 0.081 4.041 3.960 -0.000 0.000 0.209 129 G C 0.970 175.872 174.900 0.004 0.000 1.157 129 G CA 0.354 45.460 45.100 0.011 0.000 0.779 129 G HN 0.383 nan 8.290 nan 0.000 0.539 130 G N 0.006 108.808 108.800 0.004 0.000 2.136 130 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 130 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 130 G C 0.073 174.972 174.900 -0.002 0.000 0.989 130 G CA 0.487 45.587 45.100 0.001 0.000 0.682 130 G HN 1.107 nan 8.290 nan 0.000 0.522 131 N N -1.710 116.988 118.700 -0.004 0.000 2.697 131 N HA 0.566 5.306 4.740 -0.000 0.000 0.272 131 N C 0.712 176.216 175.510 -0.010 0.000 1.381 131 N CA -0.632 52.414 53.050 -0.007 0.000 0.797 131 N CB 0.597 39.079 38.487 -0.008 0.000 1.523 131 N HN -0.152 nan 8.380 nan 0.000 0.518 132 E N 0.073 120.266 120.200 -0.012 0.000 2.077 132 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 132 E C 0.979 177.563 176.600 -0.026 0.000 0.989 132 E CA 1.365 57.756 56.400 -0.015 0.000 0.800 132 E CB -0.147 29.545 29.700 -0.014 0.000 0.746 132 E HN 0.782 nan 8.360 nan 0.000 0.452 133 E N 0.846 121.026 120.200 -0.033 0.000 2.118 133 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 133 E C 2.058 178.611 176.600 -0.078 0.000 0.992 133 E CA 1.317 57.684 56.400 -0.055 0.000 0.804 133 E CB -0.322 29.351 29.700 -0.045 0.000 0.741 133 E HN 0.066 nan 8.360 nan 0.000 0.458 134 S N -1.086 114.586 115.700 -0.048 0.000 2.382 134 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 134 S C 1.933 176.523 174.600 -0.017 0.000 1.027 134 S CA 1.907 60.085 58.200 -0.036 0.000 0.991 134 S CB -0.676 62.524 63.200 0.001 0.000 0.823 134 S HN 0.589 nan 8.310 nan 0.000 0.469 135 T N -1.509 113.040 114.554 -0.008 0.000 3.160 135 T HA 0.211 4.561 4.350 -0.000 0.000 0.257 135 T C 1.305 176.022 174.700 0.027 0.000 1.147 135 T CA 0.330 62.440 62.100 0.018 0.000 1.064 135 T CB -0.067 68.804 68.868 0.004 0.000 0.949 135 T HN 0.415 nan 8.240 nan 0.000 0.526 136 K N 0.717 121.089 120.400 -0.048 0.000 2.312 136 K HA 0.126 4.446 4.320 -0.000 0.000 0.206 136 K C 2.051 178.481 176.600 -0.284 0.000 1.121 136 K CA 1.135 57.382 56.287 -0.067 0.000 0.923 136 K CB 0.394 32.828 32.500 -0.111 0.000 1.162 136 K HN 0.460 nan 8.250 nan 0.000 0.478 137 T N -3.163 111.111 114.554 -0.467 0.000 3.058 137 T HA 0.229 4.579 4.350 -0.000 0.000 0.278 137 T C 1.189 175.435 174.700 -0.755 0.000 0.974 137 T CA 0.464 62.157 62.100 -0.678 0.000 0.893 137 T CB 0.967 69.601 68.868 -0.390 0.000 1.138 137 T HN 0.326 nan 8.240 nan 0.000 0.529 138 G N 2.736 111.132 108.800 -0.674 0.000 2.168 138 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.257 138 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.257 138 G C 0.402 175.238 174.900 -0.106 0.000 0.997 138 G CA 0.141 45.085 45.100 -0.259 0.000 0.708 138 G HN 0.662 nan 8.290 nan 0.000 0.520 139 N N -2.228 116.396 118.700 -0.128 0.000 2.725 139 N HA -0.269 4.471 4.740 -0.000 0.000 0.249 139 N C 1.353 176.840 175.510 -0.039 0.000 1.103 139 N CA 1.473 54.485 53.050 -0.063 0.000 0.707 139 N CB -1.318 37.152 38.487 -0.029 0.000 1.043 139 N HN 1.545 nan 8.380 nan 0.000 0.553 140 A N -0.265 122.508 122.820 -0.078 0.000 2.238 140 A HA 0.454 4.774 4.320 -0.000 0.000 0.208 140 A C 1.588 179.197 177.584 0.042 0.000 1.177 140 A CA 1.524 53.536 52.037 -0.042 0.000 0.804 140 A CB -0.129 18.808 19.000 -0.105 0.000 0.823 140 A HN 1.105 nan 8.150 nan 0.000 0.482 141 G N -0.562 108.268 108.800 0.049 0.000 2.539 141 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.256 141 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.256 141 G C 0.281 175.353 174.900 0.287 0.000 1.233 141 G CA -0.130 45.051 45.100 0.134 0.000 0.936 141 G HN 0.877 nan 8.290 nan 0.000 0.571 142 S N 0.567 116.401 115.700 0.223 0.000 2.573 142 S HA 0.395 4.865 4.470 -0.000 0.000 0.277 142 S C 0.851 175.556 174.600 0.175 0.000 1.346 142 S CA 0.064 58.373 58.200 0.181 0.000 1.034 142 S CB 0.484 63.747 63.200 0.105 0.000 0.879 142 S HN 0.630 nan 8.310 nan 0.000 0.528 143 R N 2.005 122.520 120.500 0.024 0.000 2.196 143 R HA 0.264 4.604 4.340 -0.000 0.000 0.340 143 R C 0.614 176.858 176.300 -0.095 0.000 1.043 143 R CA -0.241 55.753 56.100 -0.177 0.000 0.883 143 R CB 0.259 30.437 30.300 -0.204 0.000 1.078 143 R HN 0.584 nan 8.270 nan 0.000 0.462 144 L N 1.447 122.619 121.223 -0.084 0.000 2.162 144 L HA 0.192 4.532 4.340 -0.000 0.000 0.205 144 L C 0.858 177.694 176.870 -0.057 0.000 1.086 144 L CA 0.635 55.451 54.840 -0.039 0.000 0.778 144 L CB 0.010 42.060 42.059 -0.015 0.000 0.928 144 L HN 0.612 nan 8.230 nan 0.000 0.446 145 A N -1.113 121.658 122.820 -0.081 0.000 2.612 145 A HA 0.625 4.945 4.320 -0.000 0.000 0.293 145 A C -1.185 176.349 177.584 -0.083 0.000 1.075 145 A CA -0.520 51.478 52.037 -0.066 0.000 0.680 145 A CB 1.325 20.299 19.000 -0.044 0.000 1.279 145 A HN 0.260 nan 8.150 nan 0.000 0.411 146 c N -1.003 117.557 118.600 -0.067 0.000 3.321 146 c HA 1.055 5.625 4.570 -0.000 0.000 0.329 146 c C 0.072 174.136 174.090 -0.043 0.000 1.394 146 c CA -0.046 56.240 56.329 -0.072 0.000 1.291 146 c CB 1.210 43.654 42.510 -0.109 0.000 1.606 146 c HN 2.469 nan 8.230 nan 0.000 0.463 147 G N -0.143 108.635 108.800 -0.036 0.000 2.646 147 G HA2 0.628 4.588 3.960 -0.000 0.000 0.291 147 G HA3 0.628 4.588 3.960 -0.000 0.000 0.291 147 G C -1.674 173.208 174.900 -0.029 0.000 1.445 147 G CA -0.488 44.598 45.100 -0.024 0.000 0.814 147 G HN 1.257 nan 8.290 nan 0.000 0.495 148 V N 1.048 120.944 119.914 -0.030 0.000 2.607 148 V HA 0.332 4.452 4.120 -0.000 0.000 0.289 148 V C 0.492 176.551 176.094 -0.059 0.000 1.053 148 V CA -0.361 61.911 62.300 -0.046 0.000 0.996 148 V CB 1.355 33.155 31.823 -0.039 0.000 0.995 148 V HN 0.539 nan 8.190 nan 0.000 0.476 149 I N 3.973 124.478 120.570 -0.109 0.000 2.396 149 I HA 0.497 4.667 4.170 -0.000 0.000 0.289 149 I C 0.887 176.920 176.117 -0.140 0.000 1.056 149 I CA 0.550 61.753 61.300 -0.162 0.000 1.365 149 I CB 0.772 38.560 38.000 -0.352 0.000 1.407 149 I HN 0.745 nan 8.210 nan 0.000 0.509 150 G N 6.231 114.976 108.800 -0.092 0.000 2.537 150 G HA2 0.687 4.647 3.960 -0.000 0.000 0.308 150 G HA3 0.687 4.647 3.960 -0.000 0.000 0.308 150 G C -0.632 174.237 174.900 -0.052 0.000 1.237 150 G CA -0.833 44.227 45.100 -0.066 0.000 0.968 150 G HN 0.450 nan 8.290 nan 0.000 0.481 151 I N 1.157 121.704 120.570 -0.039 0.000 2.556 151 I HA 0.360 4.530 4.170 -0.000 0.000 0.284 151 I C 0.898 177.013 176.117 -0.003 0.000 1.114 151 I CA 0.174 61.462 61.300 -0.021 0.000 1.418 151 I CB 1.165 39.155 38.000 -0.017 0.000 1.394 151 I HN 0.508 nan 8.210 nan 0.000 0.552 152 A N 6.240 129.068 122.820 0.013 0.000 2.354 152 A HA 0.494 4.814 4.320 -0.000 0.000 0.321 152 A C -0.338 177.263 177.584 0.028 0.000 1.125 152 A CA -0.582 51.467 52.037 0.020 0.000 0.799 152 A CB 1.336 20.353 19.000 0.028 0.000 1.293 152 A HN 0.720 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.816 119.800 0.027 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 28.753 28.738 0.026 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481