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 1bwp_1_A DATA FIRST_RESID 5 DATA SEQUENCE ENPASKPTPV QDVQGDGRWM SLHHRFVADS KDKEPEVVFI GDSAVQLMHQ DATA SEQUENCE CEIWRELFSP LHALNFGIGG DSTQHVLWRL ENGELEHIRP KIVVVWVGTN DATA SEQUENCE NHGHTAEQVT GGIKAIVQLV NERQPQARVV VLGLLPRGQH PNPLREKNRR DATA SEQUENCE VNELVRAALA GHPRAHFLDA DPGFVHSDGT ISHHDMYDYL HLSRLGYTPV DATA SEQUENCE CRALHSLLLR LL 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.568 176.600 -0.054 0.000 1.382 5 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 5 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 6 N N 4.705 123.367 118.700 -0.065 0.000 2.438 6 N HA 0.062 4.802 4.740 0.000 0.000 0.267 6 N C -1.407 174.015 175.510 -0.147 0.000 1.222 6 N CA -1.390 51.593 53.050 -0.112 0.000 0.930 6 N CB 0.830 39.261 38.487 -0.092 0.000 1.083 6 N HN 0.188 nan 8.380 nan 0.000 0.476 7 P HA -0.206 nan 4.420 nan 0.000 0.216 7 P C 0.749 177.898 177.300 -0.251 0.000 1.150 7 P CA 1.220 64.179 63.100 -0.235 0.000 0.843 7 P CB 0.047 31.572 31.700 -0.291 0.000 0.787 8 A N 0.197 122.783 122.820 -0.389 0.000 2.121 8 A HA -0.061 4.259 4.320 0.000 0.000 0.218 8 A C 2.026 179.574 177.584 -0.060 0.000 1.154 8 A CA 1.748 53.690 52.037 -0.159 0.000 0.679 8 A CB -0.991 17.934 19.000 -0.124 0.000 0.795 8 A HN 0.404 nan 8.150 nan 0.000 0.458 9 S N -1.281 114.381 115.700 -0.063 0.000 2.650 9 S HA 0.230 4.700 4.470 0.000 0.000 0.240 9 S C 0.237 174.837 174.600 -0.001 0.000 1.007 9 S CA -0.276 57.915 58.200 -0.015 0.000 0.984 9 S CB -0.269 62.924 63.200 -0.011 0.000 0.910 9 S HN 0.490 nan 8.310 nan 0.000 0.509 10 K N 3.137 123.529 120.400 -0.013 0.000 2.264 10 K HA 0.391 4.712 4.320 0.000 0.000 0.277 10 K C -2.857 173.773 176.600 0.050 0.000 1.067 10 K CA -1.973 54.323 56.287 0.016 0.000 0.900 10 K CB 0.782 33.280 32.500 -0.004 0.000 1.124 10 K HN 0.050 nan 8.250 nan 0.000 0.469 11 P HA 0.037 nan 4.420 nan 0.000 0.271 11 P C -0.836 176.622 177.300 0.262 0.000 1.220 11 P CA -0.033 63.204 63.100 0.228 0.000 0.768 11 P CB 1.281 33.141 31.700 0.266 0.000 0.848 12 T N 3.269 117.926 114.554 0.171 0.000 2.942 12 T HA 0.464 4.814 4.350 0.000 0.000 0.327 12 T C -3.056 171.361 174.700 -0.473 0.000 1.360 12 T CA -1.899 60.108 62.100 -0.155 0.000 1.055 12 T CB 1.636 70.447 68.868 -0.095 0.000 1.261 12 T HN 0.150 nan 8.240 nan 0.000 0.485 13 P HA 0.298 nan 4.420 nan 0.000 0.274 13 P C -0.447 176.200 177.300 -1.089 0.000 1.246 13 P CA -0.313 61.999 63.100 -1.315 0.000 0.795 13 P CB 0.490 31.250 31.700 -1.568 0.000 1.006 14 V N 2.483 121.259 119.914 -1.897 0.000 2.421 14 V HA 0.009 4.129 4.120 0.000 0.000 0.271 14 V C 1.189 176.746 176.094 -0.895 0.000 1.031 14 V CA 0.188 61.603 62.300 -1.476 0.000 1.032 14 V CB -0.433 30.176 31.823 -2.023 0.000 1.009 14 V HN 0.557 nan 8.190 nan 0.000 0.477 15 Q N 3.302 122.779 119.800 -0.537 0.000 2.330 15 Q HA -0.002 4.338 4.340 0.000 0.000 0.279 15 Q C -0.179 175.660 176.000 -0.268 0.000 1.024 15 Q CA -0.276 55.326 55.803 -0.335 0.000 0.900 15 Q CB 0.611 29.214 28.738 -0.225 0.000 1.221 15 Q HN 0.766 nan 8.270 nan 0.000 0.396 16 D N 3.400 123.691 120.400 -0.182 0.000 2.352 16 D HA 0.075 4.715 4.640 0.000 0.000 0.245 16 D C 0.366 176.611 176.300 -0.092 0.000 1.224 16 D CA -0.249 53.680 54.000 -0.118 0.000 0.879 16 D CB 0.869 41.630 40.800 -0.065 0.000 1.057 16 D HN 0.384 nan 8.370 nan 0.000 0.491 17 V N 1.078 120.938 119.914 -0.090 0.000 3.444 17 V HA 0.220 4.341 4.120 0.000 0.000 0.308 17 V C 1.026 177.092 176.094 -0.048 0.000 1.371 17 V CA 0.265 62.525 62.300 -0.066 0.000 1.141 17 V CB -0.145 31.637 31.823 -0.069 0.000 1.037 17 V HN 0.411 nan 8.190 nan 0.000 0.433 18 Q N 1.040 120.814 119.800 -0.043 0.000 2.580 18 Q HA 0.477 4.817 4.340 0.000 0.000 0.239 18 Q C 1.713 177.700 176.000 -0.021 0.000 0.873 18 Q CA 0.815 56.600 55.803 -0.029 0.000 0.951 18 Q CB 1.084 29.806 28.738 -0.026 0.000 1.172 18 Q HN 0.745 nan 8.270 nan 0.000 0.616 19 G N 1.776 110.565 108.800 -0.019 0.000 2.318 19 G HA2 -0.179 3.781 3.960 0.000 0.000 0.172 19 G HA3 -0.179 3.781 3.960 0.000 0.000 0.172 19 G C 0.213 175.110 174.900 -0.006 0.000 1.002 19 G CA 0.360 45.452 45.100 -0.013 0.000 0.697 19 G HN 0.396 nan 8.290 nan 0.000 0.483 20 D N 0.597 120.995 120.400 -0.004 0.000 2.339 20 D HA 0.386 5.026 4.640 0.000 0.000 0.217 20 D C 1.781 178.085 176.300 0.007 0.000 1.050 20 D CA 0.553 54.554 54.000 0.001 0.000 0.856 20 D CB -0.471 40.329 40.800 -0.001 0.000 0.922 20 D HN 1.483 nan 8.370 nan 0.000 0.518 21 G N 1.114 109.921 108.800 0.012 0.000 2.203 21 G HA2 -0.427 3.533 3.960 0.000 0.000 0.263 21 G HA3 -0.427 3.533 3.960 0.000 0.000 0.263 21 G C 1.104 176.024 174.900 0.033 0.000 1.012 21 G CA 0.498 45.614 45.100 0.026 0.000 0.749 21 G HN 0.440 nan 8.290 nan 0.000 0.512 22 R N -1.868 118.652 120.500 0.034 0.000 2.148 22 R HA 0.022 4.362 4.340 0.000 0.000 0.223 22 R C 2.223 178.533 176.300 0.017 0.000 1.088 22 R CA 1.335 57.442 56.100 0.012 0.000 0.985 22 R CB -0.170 30.135 30.300 0.009 0.000 0.880 22 R HN 0.595 nan 8.270 nan 0.000 0.451 23 W N 1.076 122.307 121.300 -0.116 0.000 2.355 23 W HA -0.186 4.475 4.660 0.001 0.000 0.309 23 W C 2.082 178.507 176.519 -0.156 0.000 1.206 23 W CA 1.225 58.490 57.345 -0.134 0.000 1.284 23 W CB -0.088 29.278 29.460 -0.156 0.000 1.145 23 W HN -0.059 nan 8.180 nan 0.000 0.502 24 M N 0.397 120.076 119.600 0.131 0.000 2.229 24 M HA -0.130 4.350 4.480 0.000 0.000 0.264 24 M C 2.136 178.249 176.300 -0.312 0.000 1.063 24 M CA 1.975 57.213 55.300 -0.103 0.000 1.114 24 M CB -0.886 31.717 32.600 0.004 0.000 1.387 24 M HN -0.132 nan 8.290 nan 0.000 0.420 25 S N 0.249 115.854 115.700 -0.157 0.000 2.368 25 S HA -0.111 4.359 4.470 0.000 0.000 0.225 25 S C 1.886 176.298 174.600 -0.314 0.000 1.030 25 S CA 1.304 59.417 58.200 -0.144 0.000 0.999 25 S CB -0.503 62.648 63.200 -0.082 0.000 0.844 25 S HN 0.502 nan 8.310 nan 0.000 0.459 26 L N 0.439 121.390 121.223 -0.454 0.000 2.017 26 L HA -0.154 4.186 4.340 0.000 0.000 0.208 26 L C 2.551 178.712 176.870 -1.183 0.000 1.073 26 L CA 1.761 56.110 54.840 -0.820 0.000 0.745 26 L CB -0.662 40.957 42.059 -0.732 0.000 0.894 26 L HN 0.380 nan 8.230 nan 0.000 0.432 27 H N -0.384 118.113 119.070 -0.955 0.000 2.319 27 H HA -0.221 4.335 4.556 0.000 0.000 0.299 27 H C 2.221 177.287 175.328 -0.437 0.000 1.092 27 H CA 2.236 57.855 56.048 -0.715 0.000 1.302 27 H CB -0.253 29.123 29.762 -0.643 0.000 1.373 27 H HN 0.392 nan 8.280 nan 0.000 0.497 28 H N -0.733 118.048 119.070 -0.482 0.000 2.387 28 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 28 H C 2.531 177.647 175.328 -0.354 0.000 1.090 28 H CA 0.931 56.740 56.048 -0.399 0.000 1.332 28 H CB 0.091 29.733 29.762 -0.199 0.000 1.386 28 H HN 0.299 nan 8.280 nan 0.000 0.516 29 R N 0.643 120.973 120.500 -0.284 0.000 2.073 29 R HA -0.155 4.186 4.340 0.000 0.000 0.234 29 R C 1.474 177.688 176.300 -0.143 0.000 1.134 29 R CA 1.657 57.618 56.100 -0.230 0.000 0.952 29 R CB -0.189 29.941 30.300 -0.284 0.000 0.850 29 R HN 0.156 nan 8.270 nan 0.000 0.433 30 F N 0.483 120.227 119.950 -0.343 0.000 2.134 30 F HA -0.108 4.420 4.527 0.000 0.000 0.299 30 F C 2.383 177.890 175.800 -0.488 0.000 1.097 30 F CA 0.506 58.129 58.000 -0.629 0.000 1.264 30 F CB -1.109 37.141 39.000 -1.250 0.000 1.001 30 F HN -0.145 nan 8.300 nan 0.000 0.479 31 V N 0.464 120.230 119.914 -0.248 0.000 2.282 31 V HA -0.337 3.783 4.120 0.000 0.000 0.249 31 V C 2.679 178.756 176.094 -0.028 0.000 1.057 31 V CA 1.981 64.190 62.300 -0.152 0.000 1.032 31 V CB -1.519 30.162 31.823 -0.237 0.000 0.645 31 V HN 0.365 nan 8.190 nan 0.000 0.447 32 A N -0.384 122.414 122.820 -0.037 0.000 1.930 32 A HA -0.224 4.096 4.320 0.000 0.000 0.217 32 A C 1.981 179.600 177.584 0.057 0.000 1.175 32 A CA 1.802 53.839 52.037 -0.000 0.000 0.627 32 A CB -0.599 18.388 19.000 -0.021 0.000 0.815 32 A HN 0.543 nan 8.150 nan 0.000 0.443 33 D N 0.059 120.526 120.400 0.112 0.000 2.116 33 D HA -0.111 4.529 4.640 0.000 0.000 0.193 33 D C 2.233 178.664 176.300 0.219 0.000 0.998 33 D CA 1.774 55.893 54.000 0.199 0.000 0.836 33 D CB -0.430 40.587 40.800 0.362 0.000 0.951 33 D HN 0.364 nan 8.370 nan 0.000 0.449 34 S N -0.073 115.783 115.700 0.259 0.000 2.383 34 S HA -0.138 4.332 4.470 0.000 0.000 0.227 34 S C 1.776 176.491 174.600 0.191 0.000 1.026 34 S CA 0.886 59.239 58.200 0.255 0.000 0.981 34 S CB 0.012 63.381 63.200 0.282 0.000 0.818 34 S HN 0.255 nan 8.310 nan 0.000 0.472 35 K N 0.910 121.391 120.400 0.135 0.000 2.103 35 K HA -0.135 4.185 4.320 0.000 0.000 0.207 35 K C 0.820 177.398 176.600 -0.037 0.000 1.048 35 K CA 1.665 57.946 56.287 -0.010 0.000 0.930 35 K CB 0.027 32.477 32.500 -0.082 0.000 0.716 35 K HN 0.207 nan 8.250 nan 0.000 0.444 36 D N -0.394 120.019 120.400 0.021 0.000 2.392 36 D HA 0.065 4.705 4.640 0.000 0.000 0.206 36 D C 0.032 176.359 176.300 0.045 0.000 1.046 36 D CA 0.459 54.469 54.000 0.017 0.000 0.865 36 D CB 0.634 41.447 40.800 0.022 0.000 0.969 36 D HN 0.095 nan 8.370 nan 0.000 0.509 37 K N 0.099 120.545 120.400 0.077 0.000 2.313 37 K HA 0.358 4.678 4.320 0.000 0.000 0.235 37 K C -0.068 176.578 176.600 0.076 0.000 1.035 37 K CA -0.562 55.773 56.287 0.081 0.000 0.868 37 K CB 1.973 34.538 32.500 0.109 0.000 1.232 37 K HN -0.317 nan 8.250 nan 0.000 0.459 38 E N 2.521 122.758 120.200 0.061 0.000 3.374 38 E HA 0.186 4.537 4.350 0.000 0.000 0.223 38 E C -2.437 174.187 176.600 0.040 0.000 1.210 38 E CA -1.620 54.806 56.400 0.044 0.000 0.987 38 E CB 0.988 30.697 29.700 0.014 0.000 1.322 38 E HN 0.429 nan 8.360 nan 0.000 0.404 39 P HA 0.100 nan 4.420 nan 0.000 0.269 39 P C 0.396 177.732 177.300 0.060 0.000 1.209 39 P CA 0.099 63.245 63.100 0.077 0.000 0.776 39 P CB 1.517 33.248 31.700 0.051 0.000 0.876 40 E N -0.029 120.227 120.200 0.092 0.000 2.216 40 E HA 0.082 4.432 4.350 0.000 0.000 0.192 40 E C -0.086 176.542 176.600 0.046 0.000 0.973 40 E CA 0.502 56.941 56.400 0.066 0.000 0.851 40 E CB 0.390 30.150 29.700 0.099 0.000 0.804 40 E HN 0.237 nan 8.360 nan 0.000 0.477 41 V N 1.619 121.572 119.914 0.066 0.000 2.588 41 V HA 0.296 4.416 4.120 0.000 0.000 0.304 41 V C -0.398 175.722 176.094 0.044 0.000 1.042 41 V CA -0.863 61.454 62.300 0.028 0.000 0.877 41 V CB 2.063 33.922 31.823 0.060 0.000 0.996 41 V HN -0.197 nan 8.190 nan 0.000 0.425 42 V N 4.788 124.667 119.914 -0.058 0.000 2.448 42 V HA 0.544 4.665 4.120 0.000 0.000 0.295 42 V C -0.785 175.249 176.094 -0.100 0.000 1.025 42 V CA -0.416 61.819 62.300 -0.108 0.000 0.859 42 V CB 1.603 33.315 31.823 -0.184 0.000 0.988 42 V HN 0.664 nan 8.190 nan 0.000 0.431 43 F N 5.213 125.048 119.950 -0.191 0.000 2.420 43 F HA 0.694 5.221 4.527 0.000 0.000 0.342 43 F C 0.078 175.825 175.800 -0.087 0.000 1.113 43 F CA -0.689 57.259 58.000 -0.087 0.000 1.059 43 F CB 1.457 40.451 39.000 -0.011 0.000 1.128 43 F HN 0.292 nan 8.300 nan 0.000 0.475 44 I N 1.893 122.563 120.570 0.168 0.000 2.722 44 I HA 0.826 4.996 4.170 0.000 0.000 0.295 44 I C -0.385 175.855 176.117 0.206 0.000 1.161 44 I CA 0.023 61.431 61.300 0.180 0.000 1.032 44 I CB 1.880 39.998 38.000 0.197 0.000 1.244 44 I HN 0.689 nan 8.210 nan 0.000 0.421 45 G N 4.883 113.801 108.800 0.196 0.000 2.360 45 G HA2 0.169 4.129 3.960 0.000 0.000 0.276 45 G HA3 0.169 4.129 3.960 0.000 0.000 0.276 45 G C -1.794 173.194 174.900 0.147 0.000 1.256 45 G CA 0.031 45.245 45.100 0.190 0.000 0.890 45 G HN 0.683 nan 8.290 nan 0.000 0.486 46 D N -0.797 119.653 120.400 0.083 0.000 2.446 46 D HA 0.428 5.068 4.640 0.000 0.000 0.288 46 D C 2.145 178.469 176.300 0.039 0.000 1.195 46 D CA 0.976 55.017 54.000 0.068 0.000 1.095 46 D CB -0.209 40.607 40.800 0.027 0.000 1.153 46 D HN 0.834 nan 8.370 nan 0.000 0.568 47 S N -1.118 114.611 115.700 0.047 0.000 2.419 47 S HA -0.155 4.315 4.470 0.000 0.000 0.235 47 S C 2.052 176.680 174.600 0.047 0.000 1.019 47 S CA 0.959 59.200 58.200 0.069 0.000 0.982 47 S CB -1.105 62.178 63.200 0.139 0.000 0.789 47 S HN 0.632 nan 8.310 nan 0.000 0.490 48 A N 1.310 124.063 122.820 -0.112 0.000 1.972 48 A HA 0.069 4.389 4.320 0.000 0.000 0.219 48 A C 2.361 179.971 177.584 0.043 0.000 1.169 48 A CA 1.637 53.542 52.037 -0.221 0.000 0.635 48 A CB -0.933 17.419 19.000 -1.080 0.000 0.810 48 A HN 0.487 nan 8.150 nan 0.000 0.446 49 V N -0.417 119.540 119.914 0.071 0.000 2.323 49 V HA -0.257 3.863 4.120 0.000 0.000 0.244 49 V C 2.652 178.764 176.094 0.029 0.000 1.041 49 V CA 2.048 64.458 62.300 0.183 0.000 1.025 49 V CB -0.807 31.148 31.823 0.220 0.000 0.656 49 V HN 0.732 nan 8.190 nan 0.000 0.451 50 Q N -0.229 119.581 119.800 0.016 0.000 2.061 50 Q HA -0.197 4.144 4.340 0.000 0.000 0.204 50 Q C 2.162 178.141 176.000 -0.035 0.000 0.984 50 Q CA 1.845 57.632 55.803 -0.027 0.000 0.846 50 Q CB -0.107 28.646 28.738 0.025 0.000 0.902 50 Q HN 0.592 nan 8.270 nan 0.000 0.421 51 L N -0.016 121.223 121.223 0.027 0.000 2.418 51 L HA -0.041 4.299 4.340 0.000 0.000 0.218 51 L C 2.472 179.254 176.870 -0.146 0.000 1.125 51 L CA 0.099 54.958 54.840 0.033 0.000 0.835 51 L CB -0.246 41.925 42.059 0.187 0.000 0.953 51 L HN 0.390 nan 8.230 nan 0.000 0.454 52 M N -0.403 119.037 119.600 -0.267 0.000 2.149 52 M HA -0.285 4.195 4.480 0.000 0.000 0.261 52 M C 2.256 178.425 176.300 -0.219 0.000 1.064 52 M CA 1.828 56.829 55.300 -0.498 0.000 1.102 52 M CB -0.182 32.310 32.600 -0.180 0.000 1.369 52 M HN 0.303 nan 8.290 nan 0.000 0.408 53 H N 0.062 118.890 119.070 -0.403 0.000 2.387 53 H HA -0.129 4.427 4.556 0.000 0.000 0.299 53 H C 2.049 177.222 175.328 -0.259 0.000 1.090 53 H CA 2.012 57.728 56.048 -0.553 0.000 1.332 53 H CB 0.225 29.530 29.762 -0.762 0.000 1.386 53 H HN 0.434 nan 8.280 nan 0.000 0.516 54 Q N -1.452 118.272 119.800 -0.126 0.000 2.096 54 Q HA -0.024 4.316 4.340 0.000 0.000 0.197 54 Q C 1.991 177.941 176.000 -0.083 0.000 0.964 54 Q CA 1.309 57.056 55.803 -0.093 0.000 0.838 54 Q CB -0.162 28.558 28.738 -0.029 0.000 0.906 54 Q HN 0.496 nan 8.270 nan 0.000 0.444 55 C N -0.504 118.739 119.300 -0.094 0.000 3.913 55 C HA 0.143 4.603 4.460 0.000 0.000 0.535 55 C C 1.077 176.067 174.990 -0.001 0.000 1.470 55 C CA -0.345 58.665 59.018 -0.014 0.000 2.358 55 C CB 0.405 28.190 27.740 0.074 0.000 3.527 55 C HN 0.467 nan 8.230 nan 0.000 0.611 56 E N 1.085 121.157 120.200 -0.214 0.000 2.435 56 E HA 0.204 4.554 4.350 0.000 0.000 0.254 56 E C -0.559 176.037 176.600 -0.006 0.000 1.289 56 E CA 0.470 56.830 56.400 -0.066 0.000 0.983 56 E CB 0.227 29.849 29.700 -0.129 0.000 1.010 56 E HN 0.446 nan 8.360 nan 0.000 0.509 57 I N 2.962 123.550 120.570 0.031 0.000 2.361 57 I HA 0.061 4.231 4.170 0.000 0.000 0.282 57 I C 0.713 176.866 176.117 0.061 0.000 1.075 57 I CA -0.494 60.825 61.300 0.030 0.000 1.205 57 I CB 0.451 38.443 38.000 -0.013 0.000 1.406 57 I HN 0.690 nan 8.210 nan 0.000 0.481 58 W N 6.062 127.317 121.300 -0.075 0.000 2.275 58 W HA -0.325 4.336 4.660 0.000 0.000 0.321 58 W C 2.132 178.617 176.519 -0.058 0.000 1.269 58 W CA 1.809 59.155 57.345 0.001 0.000 1.274 58 W CB -0.020 29.347 29.460 -0.154 0.000 1.141 58 W HN 0.583 nan 8.180 nan 0.000 0.493 59 R N 0.221 120.727 120.500 0.010 0.000 2.096 59 R HA -0.178 4.162 4.340 0.000 0.000 0.235 59 R C 2.025 178.221 176.300 -0.173 0.000 1.127 59 R CA 1.792 57.846 56.100 -0.077 0.000 0.968 59 R CB -0.241 30.052 30.300 -0.012 0.000 0.861 59 R HN 0.064 nan 8.270 nan 0.000 0.440 60 E N 0.128 120.213 120.200 -0.191 0.000 2.072 60 E HA -0.126 4.224 4.350 0.000 0.000 0.190 60 E C 1.706 178.099 176.600 -0.346 0.000 0.982 60 E CA 0.884 57.146 56.400 -0.229 0.000 0.803 60 E CB 0.025 29.601 29.700 -0.207 0.000 0.755 60 E HN 0.223 nan 8.360 nan 0.000 0.453 61 L N -1.613 119.297 121.223 -0.521 0.000 2.467 61 L HA 0.164 4.504 4.340 0.000 0.000 0.213 61 L C 1.437 177.877 176.870 -0.717 0.000 1.053 61 L CA 0.811 55.182 54.840 -0.781 0.000 0.847 61 L CB 0.006 41.350 42.059 -1.191 0.000 1.075 61 L HN -0.010 nan 8.230 nan 0.000 0.479 62 F N -2.182 117.491 119.950 -0.461 0.000 2.680 62 F HA 0.213 4.740 4.527 0.000 0.000 0.290 62 F C 2.395 177.734 175.800 -0.769 0.000 1.114 62 F CA 0.188 57.764 58.000 -0.707 0.000 1.333 62 F CB -0.757 37.404 39.000 -1.398 0.000 1.091 62 F HN -0.210 nan 8.300 nan 0.000 0.606 63 S N 1.183 116.515 115.700 -0.613 0.000 2.370 63 S HA -0.126 4.345 4.470 0.000 0.000 0.226 63 S C -0.494 173.939 174.600 -0.277 0.000 1.033 63 S CA 1.618 59.612 58.200 -0.343 0.000 1.011 63 S CB -1.202 61.885 63.200 -0.189 0.000 0.852 63 S HN 0.181 nan 8.310 nan 0.000 0.457 64 P HA -0.049 nan 4.420 nan 0.000 0.217 64 P C 0.878 177.924 177.300 -0.424 0.000 1.148 64 P CA 0.939 63.855 63.100 -0.306 0.000 0.828 64 P CB -0.135 31.449 31.700 -0.193 0.000 0.783 65 L N -2.600 118.465 121.223 -0.263 0.000 2.599 65 L HA 0.048 4.388 4.340 0.000 0.000 0.230 65 L C -0.042 176.801 176.870 -0.046 0.000 1.141 65 L CA 0.013 54.775 54.840 -0.130 0.000 0.877 65 L CB -1.058 41.004 42.059 0.005 0.000 1.009 65 L HN 0.211 nan 8.230 nan 0.000 0.447 66 H N -0.659 118.421 119.070 0.016 0.000 3.025 66 H HA -0.066 4.490 4.556 0.000 0.000 0.350 66 H C -0.035 175.337 175.328 0.073 0.000 1.201 66 H CA 0.512 56.586 56.048 0.042 0.000 1.164 66 H CB -1.273 28.509 29.762 0.033 0.000 1.593 66 H HN 0.424 nan 8.280 nan 0.000 0.420 67 A N 2.474 125.396 122.820 0.170 0.000 2.365 67 A HA 0.779 5.099 4.320 0.000 0.000 0.318 67 A C -0.035 177.737 177.584 0.313 0.000 1.091 67 A CA -0.742 51.438 52.037 0.238 0.000 0.763 67 A CB 1.663 20.767 19.000 0.173 0.000 1.248 67 A HN 0.264 nan 8.150 nan 0.000 0.442 68 L N 1.986 123.304 121.223 0.159 0.000 2.334 68 L HA 0.470 4.810 4.340 0.000 0.000 0.276 68 L C -0.082 176.638 176.870 -0.251 0.000 1.014 68 L CA -0.844 53.943 54.840 -0.087 0.000 0.815 68 L CB 1.804 43.605 42.059 -0.431 0.000 1.268 68 L HN 0.741 nan 8.230 nan 0.000 0.428 69 N N 2.270 120.717 118.700 -0.421 0.000 2.469 69 N HA 0.260 5.000 4.740 0.000 0.000 0.253 69 N C -0.929 174.278 175.510 -0.505 0.000 0.970 69 N CA -0.315 52.396 53.050 -0.565 0.000 0.940 69 N CB 0.890 38.731 38.487 -1.077 0.000 1.128 69 N HN 0.349 nan 8.380 nan 0.000 0.503 70 F N 1.108 120.697 119.950 -0.601 0.000 2.923 70 F HA 0.375 4.902 4.527 0.000 0.000 0.314 70 F C 1.451 176.947 175.800 -0.506 0.000 1.196 70 F CA -1.144 56.195 58.000 -1.101 0.000 1.320 70 F CB 0.057 38.607 39.000 -0.750 0.000 0.953 70 F HN 0.313 nan 8.300 nan 0.000 0.505 71 G N 1.125 109.852 108.800 -0.122 0.000 2.406 71 G HA2 0.482 4.442 3.960 0.000 0.000 0.251 71 G HA3 0.482 4.442 3.960 0.000 0.000 0.251 71 G C -0.376 174.606 174.900 0.136 0.000 1.271 71 G CA -0.162 44.963 45.100 0.041 0.000 0.859 71 G HN 0.223 nan 8.290 nan 0.000 0.540 72 I N 1.539 122.209 120.570 0.166 0.000 2.499 72 I HA 0.305 4.475 4.170 0.000 0.000 0.288 72 I C 0.904 177.113 176.117 0.153 0.000 1.048 72 I CA -0.960 60.438 61.300 0.163 0.000 1.062 72 I CB 2.060 40.145 38.000 0.141 0.000 1.238 72 I HN 0.613 nan 8.210 nan 0.000 0.426 73 G N 3.117 111.987 108.800 0.117 0.000 2.353 73 G HA2 0.365 4.325 3.960 0.000 0.000 0.239 73 G HA3 0.365 4.325 3.960 0.000 0.000 0.239 73 G C 0.973 175.954 174.900 0.135 0.000 1.295 73 G CA 0.739 45.904 45.100 0.109 0.000 0.884 73 G HN 1.183 nan 8.290 nan 0.000 0.537 74 G N 1.999 110.876 108.800 0.128 0.000 2.195 74 G HA2 -0.252 3.708 3.960 0.000 0.000 0.246 74 G HA3 -0.252 3.708 3.960 0.000 0.000 0.246 74 G C 0.241 175.222 174.900 0.134 0.000 0.984 74 G CA 0.306 45.474 45.100 0.113 0.000 0.633 74 G HN 0.825 nan 8.290 nan 0.000 0.525 75 D N 1.393 121.912 120.400 0.198 0.000 2.424 75 D HA 0.566 5.206 4.640 0.000 0.000 0.244 75 D C 0.847 177.315 176.300 0.281 0.000 1.134 75 D CA 0.540 54.730 54.000 0.317 0.000 0.881 75 D CB 1.152 42.172 40.800 0.365 0.000 1.191 75 D HN 0.214 nan 8.370 nan 0.000 0.445 76 S N -0.224 115.716 115.700 0.400 0.000 2.713 76 S HA 0.178 4.648 4.470 0.000 0.000 0.277 76 S C 1.770 176.412 174.600 0.069 0.000 1.168 76 S CA -0.395 57.865 58.200 0.102 0.000 0.994 76 S CB 1.183 64.334 63.200 -0.083 0.000 1.054 76 S HN 0.655 nan 8.310 nan 0.000 0.555 77 T N 0.424 115.002 114.554 0.040 0.000 2.665 77 T HA -0.247 4.104 4.350 0.000 0.000 0.268 77 T C 1.771 176.497 174.700 0.043 0.000 1.035 77 T CA 1.648 63.787 62.100 0.065 0.000 1.151 77 T CB -0.598 68.309 68.868 0.065 0.000 0.862 77 T HN 0.699 nan 8.240 nan 0.000 0.438 78 Q N 1.335 121.095 119.800 -0.067 0.000 2.291 78 Q HA -0.164 4.176 4.340 0.000 0.000 0.205 78 Q C 1.800 177.811 176.000 0.018 0.000 0.970 78 Q CA 1.795 57.559 55.803 -0.064 0.000 0.876 78 Q CB -0.798 27.858 28.738 -0.138 0.000 0.935 78 Q HN 0.844 nan 8.270 nan 0.000 0.455 79 H N 0.195 119.367 119.070 0.171 0.000 2.403 79 H HA 0.053 4.609 4.556 -0.000 0.000 0.298 79 H C 2.329 177.893 175.328 0.393 0.000 1.059 79 H CA 0.939 57.142 56.048 0.258 0.000 1.363 79 H CB 0.329 30.213 29.762 0.204 0.000 1.410 79 H HN -0.000 nan 8.280 nan 0.000 0.528 80 V N 1.050 121.199 119.914 0.393 0.000 2.287 80 V HA -0.246 3.874 4.120 0.000 0.000 0.248 80 V C 2.389 178.642 176.094 0.265 0.000 1.053 80 V CA 1.618 64.104 62.300 0.311 0.000 1.027 80 V CB -0.537 31.425 31.823 0.232 0.000 0.646 80 V HN 0.262 nan 8.190 nan 0.000 0.447 81 L N -0.675 120.680 121.223 0.220 0.000 2.012 81 L HA -0.214 4.126 4.340 0.000 0.000 0.210 81 L C 2.082 179.075 176.870 0.205 0.000 1.073 81 L CA 2.332 57.276 54.840 0.175 0.000 0.748 81 L CB -0.781 41.359 42.059 0.135 0.000 0.891 81 L HN 0.533 nan 8.230 nan 0.000 0.431 82 W N 0.596 121.963 121.300 0.112 0.000 2.335 82 W HA -0.216 4.444 4.660 0.000 0.000 0.311 82 W C 2.702 179.276 176.519 0.092 0.000 1.213 82 W CA 2.136 59.544 57.345 0.106 0.000 1.274 82 W CB -0.108 29.432 29.460 0.134 0.000 1.148 82 W HN 0.031 nan 8.180 nan 0.000 0.498 83 R N -0.169 120.564 120.500 0.388 0.000 2.081 83 R HA -0.161 4.179 4.340 0.000 0.000 0.235 83 R C 2.161 178.502 176.300 0.069 0.000 1.131 83 R CA 1.791 57.992 56.100 0.169 0.000 0.960 83 R CB -0.983 29.476 30.300 0.265 0.000 0.856 83 R HN 0.318 nan 8.270 nan 0.000 0.436 84 L N 0.507 121.786 121.223 0.095 0.000 2.201 84 L HA -0.117 4.223 4.340 0.000 0.000 0.212 84 L C 1.915 178.775 176.870 -0.016 0.000 1.105 84 L CA 1.180 56.061 54.840 0.068 0.000 0.775 84 L CB -0.216 41.898 42.059 0.092 0.000 0.913 84 L HN 0.203 nan 8.230 nan 0.000 0.440 85 E N -0.319 119.820 120.200 -0.101 0.000 2.371 85 E HA -0.015 4.335 4.350 0.000 0.000 0.194 85 E C 0.628 177.070 176.600 -0.264 0.000 1.012 85 E CA 0.236 56.537 56.400 -0.165 0.000 0.860 85 E CB 0.242 29.835 29.700 -0.179 0.000 0.811 85 E HN 0.424 nan 8.360 nan 0.000 0.502 86 N N -0.586 117.889 118.700 -0.374 0.000 2.416 86 N HA 0.117 4.857 4.740 0.000 0.000 0.267 86 N C 0.270 175.728 175.510 -0.087 0.000 1.294 86 N CA 0.381 53.177 53.050 -0.423 0.000 0.891 86 N CB 1.794 39.566 38.487 -1.191 0.000 1.238 86 N HN 0.208 nan 8.380 nan 0.000 0.508 87 G N 0.686 109.466 108.800 -0.033 0.000 2.813 87 G HA2 -0.167 3.793 3.960 0.000 0.000 0.194 87 G HA3 -0.167 3.793 3.960 0.000 0.000 0.194 87 G C 0.680 175.587 174.900 0.012 0.000 1.010 87 G CA -0.368 44.727 45.100 -0.008 0.000 0.771 87 G HN 0.279 nan 8.290 nan 0.000 0.485 88 E N 0.101 120.330 120.200 0.048 0.000 2.427 88 E HA 0.256 4.606 4.350 0.000 0.000 0.196 88 E C 1.736 178.448 176.600 0.188 0.000 1.028 88 E CA 0.323 56.764 56.400 0.069 0.000 0.864 88 E CB 0.123 29.839 29.700 0.027 0.000 0.813 88 E HN 0.508 nan 8.360 nan 0.000 0.514 89 L N 1.116 122.406 121.223 0.111 0.000 2.667 89 L HA 0.127 4.467 4.340 0.000 0.000 0.232 89 L C 0.252 177.140 176.870 0.031 0.000 1.138 89 L CA -0.128 54.768 54.840 0.093 0.000 0.921 89 L CB 0.237 42.332 42.059 0.060 0.000 1.180 89 L HN -0.066 nan 8.230 nan 0.000 0.487 90 E N -0.095 120.100 120.200 -0.008 0.000 2.366 90 E HA 0.110 4.460 4.350 0.000 0.000 0.266 90 E C 0.309 176.866 176.600 -0.071 0.000 1.051 90 E CA -0.154 56.147 56.400 -0.166 0.000 0.884 90 E CB 0.329 29.840 29.700 -0.316 0.000 1.006 90 E HN 0.156 nan 8.360 nan 0.000 0.417 91 H N -1.232 117.860 119.070 0.037 0.000 3.237 91 H HA -0.192 4.364 4.556 0.000 0.000 0.231 91 H C 0.378 175.731 175.328 0.041 0.000 1.148 91 H CA 1.176 57.244 56.048 0.034 0.000 1.155 91 H CB -2.107 27.675 29.762 0.033 0.000 1.210 91 H HN 0.538 nan 8.280 nan 0.000 0.317 92 I N -2.983 117.655 120.570 0.114 0.000 3.145 92 I HA 0.675 4.845 4.170 0.000 0.000 0.313 92 I C 0.388 176.538 176.117 0.055 0.000 1.122 92 I CA -1.253 60.103 61.300 0.092 0.000 0.987 92 I CB 2.743 40.806 38.000 0.104 0.000 1.236 92 I HN -0.019 nan 8.210 nan 0.000 0.453 93 R N 2.630 123.156 120.500 0.044 0.000 2.627 93 R HA 0.377 4.717 4.340 0.000 0.000 0.251 93 R C -2.769 173.543 176.300 0.021 0.000 1.524 93 R CA -1.363 54.753 56.100 0.028 0.000 1.606 93 R CB 0.817 31.131 30.300 0.022 0.000 1.396 93 R HN 0.545 nan 8.270 nan 0.000 0.724 94 P HA 0.026 nan 4.420 nan 0.000 0.269 94 P C -0.314 176.989 177.300 0.006 0.000 1.209 94 P CA 0.015 63.123 63.100 0.013 0.000 0.776 94 P CB 1.147 32.850 31.700 0.005 0.000 0.876 95 K N 1.277 121.679 120.400 0.003 0.000 2.167 95 K HA 0.144 4.464 4.320 0.000 0.000 0.203 95 K C 0.770 177.363 176.600 -0.012 0.000 1.052 95 K CA 0.941 57.227 56.287 -0.001 0.000 0.956 95 K CB 0.010 32.509 32.500 -0.001 0.000 0.735 95 K HN 0.461 nan 8.250 nan 0.000 0.451 96 I N 1.206 121.758 120.570 -0.031 0.000 2.533 96 I HA 0.203 4.373 4.170 0.000 0.000 0.290 96 I C -1.083 174.976 176.117 -0.096 0.000 1.056 96 I CA -1.099 60.164 61.300 -0.062 0.000 1.057 96 I CB 2.536 40.479 38.000 -0.095 0.000 1.240 96 I HN -0.303 nan 8.210 nan 0.000 0.423 97 V N 6.544 126.400 119.914 -0.096 0.000 2.384 97 V HA 0.369 4.489 4.120 0.000 0.000 0.287 97 V C -0.065 175.920 176.094 -0.181 0.000 1.020 97 V CA -0.709 61.515 62.300 -0.126 0.000 0.850 97 V CB 2.030 33.823 31.823 -0.051 0.000 0.987 97 V HN 0.396 nan 8.190 nan 0.000 0.436 98 V N 5.966 125.690 119.914 -0.318 0.000 2.383 98 V HA 0.440 4.560 4.120 0.000 0.000 0.275 98 V C -0.045 175.964 176.094 -0.142 0.000 1.036 98 V CA -0.456 61.633 62.300 -0.352 0.000 0.889 98 V CB 1.673 33.011 31.823 -0.809 0.000 0.985 98 V HN 0.605 nan 8.190 nan 0.000 0.459 99 V N 4.588 124.476 119.914 -0.043 0.000 2.459 99 V HA 0.501 4.621 4.120 0.000 0.000 0.295 99 V C -0.963 175.254 176.094 0.205 0.000 1.029 99 V CA -0.517 61.835 62.300 0.086 0.000 0.874 99 V CB 1.950 33.817 31.823 0.072 0.000 0.985 99 V HN 0.910 nan 8.190 nan 0.000 0.438 100 W N 5.819 127.153 121.300 0.056 0.000 2.642 100 W HA 0.740 5.400 4.660 0.000 0.000 0.304 100 W C -1.615 174.958 176.519 0.091 0.000 1.023 100 W CA -0.849 56.540 57.345 0.073 0.000 1.290 100 W CB 1.405 30.922 29.460 0.095 0.000 1.190 100 W HN 0.437 nan 8.180 nan 0.000 0.374 101 V N 4.339 124.427 119.914 0.289 0.000 3.204 101 V HA 0.805 4.925 4.120 0.000 0.000 0.298 101 V C 0.154 176.320 176.094 0.120 0.000 1.328 101 V CA 0.153 62.536 62.300 0.138 0.000 1.035 101 V CB 1.939 33.852 31.823 0.150 0.000 1.095 101 V HN 0.867 nan 8.190 nan 0.000 0.442 102 G N 2.480 111.311 108.800 0.052 0.000 2.813 102 G HA2 -0.205 3.756 3.960 0.000 0.000 0.194 102 G HA3 -0.205 3.756 3.960 0.000 0.000 0.194 102 G C 0.942 175.821 174.900 -0.035 0.000 1.010 102 G CA 0.904 46.024 45.100 0.034 0.000 0.771 102 G HN 1.185 nan 8.290 nan 0.000 0.485 103 T N 1.010 115.529 114.554 -0.058 0.000 2.962 103 T HA -0.016 4.335 4.350 0.000 0.000 0.270 103 T C 1.866 176.417 174.700 -0.248 0.000 1.088 103 T CA 1.827 63.861 62.100 -0.109 0.000 1.127 103 T CB -0.287 68.523 68.868 -0.097 0.000 0.883 103 T HN 0.303 nan 8.240 nan 0.000 0.493 104 N N 1.724 120.274 118.700 -0.250 0.000 2.336 104 N HA 0.097 4.837 4.740 0.000 0.000 0.189 104 N C 0.304 175.497 175.510 -0.530 0.000 1.113 104 N CA 0.052 52.862 53.050 -0.400 0.000 0.858 104 N CB -0.166 38.259 38.487 -0.103 0.000 0.970 104 N HN 0.471 nan 8.380 nan 0.000 0.471 105 N N 1.983 120.438 118.700 -0.408 0.000 3.167 105 N HA -0.036 4.704 4.740 0.000 0.000 0.318 105 N C -0.515 174.712 175.510 -0.472 0.000 1.268 105 N CA 0.203 53.014 53.050 -0.398 0.000 1.197 105 N CB -0.023 38.375 38.487 -0.148 0.000 1.464 105 N HN 0.208 nan 8.380 nan 0.000 0.555 106 H N -0.017 118.924 119.070 -0.214 0.000 2.886 106 H HA 0.039 4.595 4.556 0.000 0.000 0.329 106 H C 1.584 176.796 175.328 -0.193 0.000 1.044 106 H CA 0.973 56.932 56.048 -0.149 0.000 1.456 106 H CB 1.063 30.769 29.762 -0.094 0.000 1.464 106 H HN 0.584 nan 8.280 nan 0.000 0.573 107 G N 2.585 111.403 108.800 0.029 0.000 2.195 107 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 107 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 107 G C -0.021 174.963 174.900 0.140 0.000 0.984 107 G CA -0.024 45.102 45.100 0.044 0.000 0.633 107 G HN 0.794 nan 8.290 nan 0.000 0.525 108 H N 1.329 120.408 119.070 0.014 0.000 2.458 108 H HA 0.523 5.079 4.556 0.000 0.000 0.330 108 H C 1.003 176.334 175.328 0.004 0.000 1.111 108 H CA -0.330 55.717 56.048 -0.001 0.000 1.245 108 H CB 1.232 30.983 29.762 -0.018 0.000 1.456 108 H HN 0.344 nan 8.280 nan 0.000 0.488 109 T N -0.363 114.266 114.554 0.125 0.000 2.795 109 T HA 0.104 4.454 4.350 0.000 0.000 0.314 109 T C 1.566 176.304 174.700 0.063 0.000 1.069 109 T CA -0.260 61.882 62.100 0.070 0.000 1.071 109 T CB 1.060 69.952 68.868 0.040 0.000 0.988 109 T HN 0.723 nan 8.240 nan 0.000 0.543 110 A N 1.081 123.927 122.820 0.045 0.000 1.940 110 A HA -0.070 4.250 4.320 0.000 0.000 0.219 110 A C 2.211 179.812 177.584 0.029 0.000 1.176 110 A CA 1.801 53.861 52.037 0.039 0.000 0.631 110 A CB -1.052 17.966 19.000 0.030 0.000 0.814 110 A HN 0.932 nan 8.150 nan 0.000 0.446 111 E N 0.128 120.339 120.200 0.019 0.000 2.085 111 E HA -0.215 4.136 4.350 0.000 0.000 0.194 111 E C 2.203 178.805 176.600 0.002 0.000 0.994 111 E CA 1.722 58.126 56.400 0.007 0.000 0.801 111 E CB -0.340 29.361 29.700 0.002 0.000 0.743 111 E HN 0.771 nan 8.360 nan 0.000 0.453 112 Q N -0.040 119.760 119.800 -0.001 0.000 2.050 112 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 112 Q C 2.298 178.293 176.000 -0.008 0.000 0.980 112 Q CA 1.496 57.278 55.803 -0.034 0.000 0.840 112 Q CB -0.101 28.587 28.738 -0.084 0.000 0.898 112 Q HN 0.175 nan 8.270 nan 0.000 0.424 113 V N 0.721 120.664 119.914 0.047 0.000 2.332 113 V HA -0.288 3.832 4.120 0.000 0.000 0.248 113 V C 2.206 178.328 176.094 0.047 0.000 1.055 113 V CA 2.216 64.557 62.300 0.069 0.000 1.038 113 V CB -1.043 30.825 31.823 0.075 0.000 0.651 113 V HN 0.438 nan 8.190 nan 0.000 0.450 114 T N 0.517 115.091 114.554 0.034 0.000 2.720 114 T HA -0.158 4.192 4.350 0.000 0.000 0.268 114 T C 1.927 176.637 174.700 0.017 0.000 1.037 114 T CA 1.691 63.806 62.100 0.024 0.000 1.144 114 T CB -0.725 68.148 68.868 0.009 0.000 0.864 114 T HN 0.643 nan 8.240 nan 0.000 0.444 115 G N 0.919 109.722 108.800 0.006 0.000 2.418 115 G HA2 -0.048 3.913 3.960 0.000 0.000 0.217 115 G HA3 -0.048 3.913 3.960 0.000 0.000 0.217 115 G C 1.743 176.646 174.900 0.006 0.000 1.158 115 G CA 0.961 46.062 45.100 0.000 0.000 0.771 115 G HN 0.570 nan 8.290 nan 0.000 0.545 116 G N 1.185 109.990 108.800 0.008 0.000 2.476 116 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 116 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 116 G C 1.781 176.706 174.900 0.041 0.000 1.164 116 G CA 0.974 46.088 45.100 0.023 0.000 0.768 116 G HN 0.447 nan 8.290 nan 0.000 0.560 117 I N 0.266 120.865 120.570 0.049 0.000 2.252 117 I HA -0.128 4.042 4.170 0.000 0.000 0.245 117 I C 2.807 178.944 176.117 0.033 0.000 1.102 117 I CA 1.207 62.541 61.300 0.057 0.000 1.385 117 I CB -0.126 37.918 38.000 0.074 0.000 1.064 117 I HN 0.116 nan 8.210 nan 0.000 0.414 118 K N 0.799 121.211 120.400 0.020 0.000 2.097 118 K HA -0.117 4.203 4.320 0.000 0.000 0.206 118 K C 2.209 178.823 176.600 0.023 0.000 1.049 118 K CA 1.428 57.722 56.287 0.011 0.000 0.933 118 K CB -0.238 32.273 32.500 0.018 0.000 0.717 118 K HN 0.311 nan 8.250 nan 0.000 0.442 119 A N 1.122 123.959 122.820 0.027 0.000 1.969 119 A HA -0.095 4.225 4.320 0.000 0.000 0.218 119 A C 2.051 179.658 177.584 0.039 0.000 1.169 119 A CA 1.057 53.113 52.037 0.031 0.000 0.635 119 A CB -0.467 18.550 19.000 0.028 0.000 0.810 119 A HN 0.156 nan 8.150 nan 0.000 0.445 120 I N -0.462 120.135 120.570 0.045 0.000 2.179 120 I HA -0.211 3.959 4.170 0.000 0.000 0.242 120 I C 2.326 178.465 176.117 0.037 0.000 1.088 120 I CA 1.137 62.469 61.300 0.053 0.000 1.357 120 I CB -0.344 37.698 38.000 0.070 0.000 1.051 120 I HN 0.145 nan 8.210 nan 0.000 0.409 121 V N 0.463 120.388 119.914 0.019 0.000 2.332 121 V HA -0.319 3.801 4.120 0.000 0.000 0.248 121 V C 2.467 178.575 176.094 0.022 0.000 1.055 121 V CA 2.080 64.379 62.300 -0.002 0.000 1.038 121 V CB -0.731 31.052 31.823 -0.068 0.000 0.651 121 V HN 0.445 nan 8.190 nan 0.000 0.450 122 Q N -0.110 119.713 119.800 0.037 0.000 2.084 122 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 122 Q C 2.110 178.131 176.000 0.035 0.000 0.978 122 Q CA 1.730 57.562 55.803 0.047 0.000 0.844 122 Q CB -0.613 28.153 28.738 0.046 0.000 0.898 122 Q HN 0.506 nan 8.270 nan 0.000 0.426 123 L N -0.209 121.033 121.223 0.032 0.000 2.012 123 L HA -0.141 4.199 4.340 0.000 0.000 0.210 123 L C 2.082 178.967 176.870 0.026 0.000 1.073 123 L CA 1.683 56.539 54.840 0.027 0.000 0.748 123 L CB -0.874 41.204 42.059 0.031 0.000 0.891 123 L HN 0.233 nan 8.230 nan 0.000 0.431 124 V N 0.826 120.758 119.914 0.030 0.000 2.343 124 V HA -0.281 3.839 4.120 0.000 0.000 0.247 124 V C 2.337 178.445 176.094 0.023 0.000 1.051 124 V CA 1.824 64.140 62.300 0.027 0.000 1.036 124 V CB -0.902 30.936 31.823 0.024 0.000 0.654 124 V HN 0.505 nan 8.190 nan 0.000 0.451 125 N N 0.086 118.803 118.700 0.028 0.000 2.289 125 N HA -0.150 4.590 4.740 0.000 0.000 0.184 125 N C 1.803 177.326 175.510 0.022 0.000 1.016 125 N CA 1.290 54.358 53.050 0.030 0.000 0.872 125 N CB -0.143 38.372 38.487 0.047 0.000 0.973 125 N HN 0.641 nan 8.380 nan 0.000 0.433 126 E N -0.022 120.190 120.200 0.020 0.000 2.060 126 E HA -0.042 4.308 4.350 0.000 0.000 0.189 126 E C 1.895 178.499 176.600 0.008 0.000 0.974 126 E CA 0.534 56.941 56.400 0.013 0.000 0.808 126 E CB 0.077 29.784 29.700 0.011 0.000 0.768 126 E HN 0.069 nan 8.360 nan 0.000 0.453 127 R N 0.627 121.132 120.500 0.008 0.000 2.161 127 R HA 0.012 4.352 4.340 0.000 0.000 0.213 127 R C 0.502 176.805 176.300 0.005 0.000 1.055 127 R CA 1.049 57.150 56.100 0.002 0.000 0.996 127 R CB 0.562 30.862 30.300 0.001 0.000 0.901 127 R HN -0.039 nan 8.270 nan 0.000 0.456 128 Q N 0.021 119.828 119.800 0.011 0.000 3.048 128 Q HA 0.213 4.553 4.340 0.000 0.000 0.337 128 Q C -2.177 173.831 176.000 0.014 0.000 0.845 128 Q CA -1.467 54.343 55.803 0.013 0.000 0.942 128 Q CB 1.850 30.598 28.738 0.017 0.000 1.454 128 Q HN 0.265 nan 8.270 nan 0.000 0.392 129 P HA -0.204 nan 4.420 nan 0.000 0.222 129 P C 1.196 178.504 177.300 0.014 0.000 1.147 129 P CA 1.182 64.290 63.100 0.014 0.000 0.790 129 P CB 0.359 32.065 31.700 0.010 0.000 0.780 130 Q N 0.614 120.422 119.800 0.013 0.000 2.369 130 Q HA 0.011 4.351 4.340 0.000 0.000 0.206 130 Q C 0.718 176.728 176.000 0.016 0.000 0.963 130 Q CA 0.674 56.485 55.803 0.013 0.000 0.894 130 Q CB -1.016 27.729 28.738 0.011 0.000 0.965 130 Q HN 0.132 nan 8.270 nan 0.000 0.475 131 A N 2.394 125.223 122.820 0.015 0.000 2.331 131 A HA 0.462 4.782 4.320 0.000 0.000 0.283 131 A C -0.046 177.552 177.584 0.022 0.000 1.142 131 A CA -0.713 51.332 52.037 0.013 0.000 0.812 131 A CB 0.496 19.500 19.000 0.006 0.000 1.074 131 A HN 0.224 nan 8.150 nan 0.000 0.497 132 R N 1.166 121.685 120.500 0.033 0.000 2.594 132 R HA 0.335 4.675 4.340 0.000 0.000 0.272 132 R C -0.850 175.474 176.300 0.041 0.000 1.074 132 R CA -0.269 55.872 56.100 0.068 0.000 1.105 132 R CB 0.300 30.678 30.300 0.131 0.000 1.008 132 R HN 0.366 nan 8.270 nan 0.000 0.472 133 V N 2.863 122.804 119.914 0.044 0.000 2.384 133 V HA 0.224 4.344 4.120 0.000 0.000 0.287 133 V C 0.069 176.176 176.094 0.022 0.000 1.020 133 V CA -0.849 61.452 62.300 0.001 0.000 0.850 133 V CB 1.872 33.681 31.823 -0.024 0.000 0.987 133 V HN 0.425 nan 8.190 nan 0.000 0.436 134 V N 5.848 125.745 119.914 -0.028 0.000 2.394 134 V HA 0.448 4.568 4.120 0.000 0.000 0.282 134 V C -0.100 175.941 176.094 -0.088 0.000 1.031 134 V CA -0.487 61.783 62.300 -0.051 0.000 0.881 134 V CB 1.846 33.589 31.823 -0.133 0.000 0.982 134 V HN 0.619 nan 8.190 nan 0.000 0.451 135 V N 6.704 126.576 119.914 -0.070 0.000 2.384 135 V HA 0.444 4.564 4.120 0.000 0.000 0.287 135 V C -0.182 175.766 176.094 -0.244 0.000 1.020 135 V CA -0.575 61.689 62.300 -0.060 0.000 0.850 135 V CB 1.539 33.409 31.823 0.078 0.000 0.987 135 V HN 0.609 nan 8.190 nan 0.000 0.436 136 L N 3.782 124.801 121.223 -0.339 0.000 2.375 136 L HA 0.618 4.958 4.340 0.000 0.000 0.271 136 L C 1.190 177.862 176.870 -0.330 0.000 1.107 136 L CA 0.546 55.008 54.840 -0.629 0.000 0.806 136 L CB 0.892 42.176 42.059 -1.291 0.000 1.146 136 L HN 0.761 nan 8.230 nan 0.000 0.447 137 G N 2.809 111.353 108.800 -0.428 0.000 2.491 137 G HA2 0.267 4.227 3.960 0.000 0.000 0.238 137 G HA3 0.267 4.227 3.960 0.000 0.000 0.238 137 G C -0.138 174.951 174.900 0.316 0.000 1.277 137 G CA -0.644 44.488 45.100 0.053 0.000 0.851 137 G HN 0.486 nan 8.290 nan 0.000 0.573 138 L N 1.570 123.000 121.223 0.345 0.000 2.410 138 L HA 0.165 4.505 4.340 0.000 0.000 0.273 138 L C 0.784 177.813 176.870 0.265 0.000 1.152 138 L CA -0.294 54.737 54.840 0.319 0.000 0.855 138 L CB 0.491 42.669 42.059 0.198 0.000 1.129 138 L HN 0.281 nan 8.230 nan 0.000 0.463 139 L N 4.745 126.125 121.223 0.261 0.000 2.453 139 L HA 0.291 4.631 4.340 0.000 0.000 0.261 139 L C -1.799 175.144 176.870 0.122 0.000 1.179 139 L CA -1.802 53.169 54.840 0.218 0.000 0.813 139 L CB 0.546 42.739 42.059 0.224 0.000 1.110 139 L HN 0.401 nan 8.230 nan 0.000 0.466 140 P HA 0.172 nan 4.420 nan 0.000 0.270 140 P C -1.335 175.970 177.300 0.008 0.000 1.223 140 P CA -0.214 62.928 63.100 0.071 0.000 0.785 140 P CB 0.511 32.266 31.700 0.091 0.000 0.923 141 R N -0.562 119.933 120.500 -0.008 0.000 2.734 141 R HA 0.753 5.093 4.340 0.000 0.000 0.271 141 R C -0.757 175.527 176.300 -0.027 0.000 1.021 141 R CA -0.854 55.223 56.100 -0.039 0.000 0.893 141 R CB 0.871 31.137 30.300 -0.055 0.000 1.244 141 R HN 0.736 nan 8.270 nan 0.000 0.464 142 G N 0.723 109.509 108.800 -0.022 0.000 2.721 142 G HA2 -0.241 3.719 3.960 0.000 0.000 0.686 142 G HA3 -0.241 3.719 3.960 0.000 0.000 0.686 142 G C 0.048 174.838 174.900 -0.183 0.000 1.236 142 G CA 0.162 45.223 45.100 -0.066 0.000 0.786 142 G HN 0.874 nan 8.290 nan 0.000 0.616 143 Q N -0.185 119.336 119.800 -0.466 0.000 2.119 143 Q HA -0.046 4.294 4.340 0.000 0.000 0.201 143 Q C 0.864 176.491 176.000 -0.621 0.000 0.972 143 Q CA 1.345 56.676 55.803 -0.785 0.000 0.847 143 Q CB 0.083 28.069 28.738 -1.253 0.000 0.903 143 Q HN 0.750 nan 8.270 nan 0.000 0.433 144 H N -1.050 117.916 119.070 -0.175 0.000 2.797 144 H HA 0.385 4.941 4.556 0.000 0.000 0.362 144 H C -2.401 172.891 175.328 -0.061 0.000 1.183 144 H CA -2.467 53.523 56.048 -0.095 0.000 1.197 144 H CB 1.019 30.729 29.762 -0.086 0.000 1.835 144 H HN 0.013 nan 8.280 nan 0.000 0.567 145 P HA 0.006 nan 4.420 nan 0.000 0.265 145 P C -0.122 177.203 177.300 0.041 0.000 1.187 145 P CA 0.417 63.551 63.100 0.056 0.000 0.766 145 P CB 0.480 32.210 31.700 0.050 0.000 0.820 146 N N 2.016 120.732 118.700 0.026 0.000 3.046 146 N HA 0.216 4.956 4.740 0.000 0.000 0.243 146 N C -2.905 172.617 175.510 0.020 0.000 1.452 146 N CA -1.723 51.338 53.050 0.018 0.000 0.882 146 N CB 1.050 39.545 38.487 0.013 0.000 1.425 146 N HN -0.064 nan 8.380 nan 0.000 0.517 147 P HA 0.095 nan 4.420 nan 0.000 0.223 147 P C 1.428 178.746 177.300 0.030 0.000 1.151 147 P CA 0.726 63.839 63.100 0.022 0.000 0.787 147 P CB 0.341 32.053 31.700 0.020 0.000 0.788 148 L N -1.234 120.009 121.223 0.033 0.000 2.240 148 L HA -0.030 4.310 4.340 0.000 0.000 0.211 148 L C 2.588 179.481 176.870 0.038 0.000 1.106 148 L CA 0.987 55.853 54.840 0.044 0.000 0.793 148 L CB -0.479 41.613 42.059 0.056 0.000 0.927 148 L HN -0.077 nan 8.230 nan 0.000 0.446 149 R N 0.077 120.597 120.500 0.033 0.000 2.083 149 R HA -0.162 4.178 4.340 0.000 0.000 0.237 149 R C 2.235 178.560 176.300 0.041 0.000 1.137 149 R CA 1.361 57.483 56.100 0.037 0.000 0.951 149 R CB -0.134 30.185 30.300 0.032 0.000 0.851 149 R HN 0.318 nan 8.270 nan 0.000 0.434 150 E N 0.760 120.981 120.200 0.035 0.000 2.072 150 E HA -0.181 4.169 4.350 0.000 0.000 0.191 150 E C 1.714 178.336 176.600 0.036 0.000 0.985 150 E CA 0.948 57.368 56.400 0.034 0.000 0.801 150 E CB -0.286 29.431 29.700 0.027 0.000 0.750 150 E HN 0.281 nan 8.360 nan 0.000 0.452 151 K N 0.825 121.247 120.400 0.037 0.000 2.015 151 K HA -0.212 4.108 4.320 0.000 0.000 0.216 151 K C 1.809 178.436 176.600 0.045 0.000 1.052 151 K CA 1.779 58.090 56.287 0.039 0.000 0.937 151 K CB -0.049 32.476 32.500 0.041 0.000 0.719 151 K HN -0.032 nan 8.250 nan 0.000 0.446 152 N N 0.563 119.295 118.700 0.052 0.000 2.188 152 N HA -0.157 4.584 4.740 0.000 0.000 0.184 152 N C 1.736 177.296 175.510 0.083 0.000 1.018 152 N CA 0.959 54.050 53.050 0.070 0.000 0.858 152 N CB -0.321 38.211 38.487 0.074 0.000 0.989 152 N HN 0.261 nan 8.380 nan 0.000 0.426 153 R N 0.911 121.454 120.500 0.072 0.000 2.096 153 R HA -0.146 4.194 4.340 0.000 0.000 0.240 153 R C 2.039 178.368 176.300 0.047 0.000 1.139 153 R CA 1.545 57.685 56.100 0.067 0.000 0.952 153 R CB -0.068 30.264 30.300 0.053 0.000 0.854 153 R HN 0.021 nan 8.270 nan 0.000 0.436 154 R N 0.452 120.973 120.500 0.036 0.000 2.081 154 R HA -0.068 4.272 4.340 0.000 0.000 0.235 154 R C 2.180 178.490 176.300 0.015 0.000 1.131 154 R CA 1.708 57.820 56.100 0.020 0.000 0.960 154 R CB -0.827 29.485 30.300 0.020 0.000 0.856 154 R HN 0.170 nan 8.270 nan 0.000 0.436 155 V N 1.653 121.587 119.914 0.035 0.000 2.252 155 V HA -0.332 3.788 4.120 0.000 0.000 0.249 155 V C 1.848 177.958 176.094 0.028 0.000 1.056 155 V CA 2.323 64.647 62.300 0.040 0.000 1.022 155 V CB -0.692 31.172 31.823 0.070 0.000 0.641 155 V HN 0.412 nan 8.190 nan 0.000 0.445 156 N N -0.042 118.696 118.700 0.064 0.000 2.149 156 N HA -0.183 4.557 4.740 0.000 0.000 0.188 156 N C 1.817 177.217 175.510 -0.184 0.000 1.019 156 N CA 1.560 54.636 53.050 0.044 0.000 0.857 156 N CB -0.332 38.286 38.487 0.220 0.000 0.997 156 N HN 0.625 nan 8.380 nan 0.000 0.426 157 E N 0.571 120.712 120.200 -0.097 0.000 2.058 157 E HA -0.104 4.246 4.350 0.000 0.000 0.194 157 E C 2.067 178.577 176.600 -0.150 0.000 0.997 157 E CA 0.807 57.133 56.400 -0.123 0.000 0.801 157 E CB -0.150 29.517 29.700 -0.055 0.000 0.746 157 E HN 0.286 nan 8.360 nan 0.000 0.450 158 L N 0.365 121.528 121.223 -0.100 0.000 2.093 158 L HA -0.150 4.190 4.340 0.000 0.000 0.208 158 L C 2.444 179.244 176.870 -0.117 0.000 1.085 158 L CA 0.556 55.346 54.840 -0.082 0.000 0.755 158 L CB -0.288 41.748 42.059 -0.039 0.000 0.904 158 L HN 0.036 nan 8.230 nan 0.000 0.435 159 V N -0.172 119.652 119.914 -0.151 0.000 2.358 159 V HA -0.262 3.858 4.120 0.000 0.000 0.246 159 V C 2.677 178.569 176.094 -0.337 0.000 1.047 159 V CA 1.732 63.930 62.300 -0.170 0.000 1.035 159 V CB -0.644 31.143 31.823 -0.060 0.000 0.658 159 V HN 0.443 nan 8.190 nan 0.000 0.452 160 R N 0.412 120.510 120.500 -0.671 0.000 2.091 160 R HA -0.200 4.140 4.340 0.000 0.000 0.238 160 R C 2.220 178.357 176.300 -0.273 0.000 1.136 160 R CA 1.894 57.577 56.100 -0.695 0.000 0.959 160 R CB -0.412 29.404 30.300 -0.807 0.000 0.856 160 R HN 0.488 nan 8.270 nan 0.000 0.437 161 A N 0.377 123.081 122.820 -0.194 0.000 1.968 161 A HA 0.020 4.340 4.320 0.000 0.000 0.217 161 A C 2.292 179.847 177.584 -0.047 0.000 1.169 161 A CA 1.297 53.277 52.037 -0.094 0.000 0.638 161 A CB -0.518 18.438 19.000 -0.074 0.000 0.812 161 A HN 0.535 nan 8.150 nan 0.000 0.446 162 A N -0.717 122.072 122.820 -0.052 0.000 1.902 162 A HA 0.012 4.332 4.320 0.000 0.000 0.217 162 A C 1.823 179.456 177.584 0.082 0.000 1.181 162 A CA 1.611 53.655 52.037 0.011 0.000 0.623 162 A CB -0.374 18.622 19.000 -0.007 0.000 0.818 162 A HN 0.386 nan 8.150 nan 0.000 0.443 163 L N -0.884 120.337 121.223 -0.003 0.000 2.509 163 L HA 0.211 4.551 4.340 0.000 0.000 0.222 163 L C 2.662 179.595 176.870 0.106 0.000 1.123 163 L CA 0.935 55.776 54.840 0.001 0.000 0.856 163 L CB -0.912 41.080 42.059 -0.112 0.000 0.985 163 L HN 0.383 nan 8.230 nan 0.000 0.456 164 A N -0.262 122.592 122.820 0.056 0.000 1.883 164 A HA -0.055 4.266 4.320 0.000 0.000 0.217 164 A C 1.681 179.294 177.584 0.048 0.000 1.186 164 A CA 1.378 53.437 52.037 0.037 0.000 0.624 164 A CB -1.105 17.900 19.000 0.008 0.000 0.822 164 A HN 0.382 nan 8.150 nan 0.000 0.444 165 G N -0.161 108.667 108.800 0.047 0.000 2.915 165 G HA2 0.471 4.432 3.960 0.000 0.000 0.298 165 G HA3 0.471 4.432 3.960 0.000 0.000 0.298 165 G C -0.441 174.446 174.900 -0.021 0.000 0.837 165 G CA -0.120 44.981 45.100 0.001 0.000 1.752 165 G HN 0.516 nan 8.290 nan 0.000 0.526 166 H N 2.394 121.429 119.070 -0.059 0.000 3.221 166 H HA 0.098 4.654 4.556 0.000 0.000 0.324 166 H C -2.033 173.223 175.328 -0.119 0.000 1.212 166 H CA -0.835 55.165 56.048 -0.080 0.000 1.624 166 H CB 2.518 32.226 29.762 -0.090 0.000 1.899 166 H HN 0.271 nan 8.280 nan 0.000 0.538 167 P HA -0.113 nan 4.420 nan 0.000 0.216 167 P C 0.782 178.044 177.300 -0.064 0.000 1.153 167 P CA 1.386 64.471 63.100 -0.025 0.000 0.858 167 P CB 0.359 32.051 31.700 -0.014 0.000 0.789 168 R N -1.326 119.138 120.500 -0.061 0.000 2.696 168 R HA 0.517 4.857 4.340 0.000 0.000 0.355 168 R C -0.278 175.896 176.300 -0.210 0.000 1.138 168 R CA -0.299 55.751 56.100 -0.084 0.000 1.059 168 R CB 0.653 30.970 30.300 0.029 0.000 1.380 168 R HN 0.072 nan 8.270 nan 0.000 0.578 169 A N 0.785 123.399 122.820 -0.344 0.000 2.330 169 A HA 0.495 4.815 4.320 0.000 0.000 0.313 169 A C -1.049 176.229 177.584 -0.510 0.000 1.124 169 A CA -0.649 51.189 52.037 -0.332 0.000 0.774 169 A CB 0.665 19.511 19.000 -0.256 0.000 1.198 169 A HN 0.285 nan 8.150 nan 0.000 0.465 170 H N 2.164 121.231 119.070 -0.005 0.000 2.646 170 H HA 0.282 4.838 4.556 0.000 0.000 0.328 170 H C -1.492 173.857 175.328 0.035 0.000 0.998 170 H CA -0.349 55.707 56.048 0.014 0.000 1.225 170 H CB 1.513 31.261 29.762 -0.024 0.000 1.457 170 H HN 0.640 nan 8.280 nan 0.000 0.505 171 F N 4.218 124.176 119.950 0.014 0.000 2.427 171 F HA 0.243 4.770 4.527 0.000 0.000 0.352 171 F C -0.649 175.147 175.800 -0.008 0.000 1.100 171 F CA -0.737 57.256 58.000 -0.011 0.000 1.191 171 F CB 0.496 39.486 39.000 -0.017 0.000 1.128 171 F HN 0.375 nan 8.300 nan 0.000 0.533 172 L N 6.869 127.645 121.223 -0.746 0.000 2.343 172 L HA 0.378 4.718 4.340 0.000 0.000 0.278 172 L C -1.080 175.291 176.870 -0.832 0.000 0.996 172 L CA -0.475 54.021 54.840 -0.573 0.000 0.831 172 L CB 1.112 42.958 42.059 -0.355 0.000 1.232 172 L HN 0.525 nan 8.230 nan 0.000 0.413 173 D N 4.354 124.462 120.400 -0.487 0.000 2.359 173 D HA 0.270 4.910 4.640 0.000 0.000 0.250 173 D C 0.578 176.778 176.300 -0.168 0.000 1.264 173 D CA 0.391 54.248 54.000 -0.238 0.000 0.911 173 D CB 1.585 42.395 40.800 0.016 0.000 1.056 173 D HN 0.732 nan 8.370 nan 0.000 0.499 174 A N 3.739 126.448 122.820 -0.184 0.000 2.337 174 A HA 0.036 4.356 4.320 0.000 0.000 0.227 174 A C 0.718 178.277 177.584 -0.042 0.000 1.259 174 A CA -0.328 51.639 52.037 -0.117 0.000 0.870 174 A CB 0.028 18.924 19.000 -0.173 0.000 0.927 174 A HN 0.422 nan 8.150 nan 0.000 0.497 175 D N 0.982 121.362 120.400 -0.032 0.000 2.325 175 D HA 0.261 4.901 4.640 0.000 0.000 0.251 175 D C -1.374 174.795 176.300 -0.218 0.000 1.196 175 D CA -1.875 52.075 54.000 -0.085 0.000 0.866 175 D CB 1.264 42.082 40.800 0.031 0.000 1.101 175 D HN 0.108 nan 8.370 nan 0.000 0.476 176 P HA 0.175 nan 4.420 nan 0.000 0.242 176 P C 0.368 177.489 177.300 -0.298 0.000 1.197 176 P CA 0.208 63.102 63.100 -0.343 0.000 0.765 176 P CB 0.244 31.710 31.700 -0.391 0.000 0.936 177 G N -0.272 108.341 108.800 -0.313 0.000 2.427 177 G HA2 -0.220 3.740 3.960 0.000 0.000 0.193 177 G HA3 -0.220 3.740 3.960 0.000 0.000 0.193 177 G C 0.225 175.033 174.900 -0.153 0.000 1.086 177 G CA -0.424 44.584 45.100 -0.154 0.000 0.818 177 G HN 0.021 nan 8.290 nan 0.000 0.490 178 F N 0.107 120.038 119.950 -0.032 0.000 2.171 178 F HA 0.057 4.585 4.527 0.000 0.000 0.300 178 F C 2.006 177.618 175.800 -0.314 0.000 1.090 178 F CA 0.907 58.832 58.000 -0.125 0.000 1.293 178 F CB -0.259 38.699 39.000 -0.070 0.000 1.013 178 F HN 0.181 nan 8.300 nan 0.000 0.486 179 V N 2.317 122.212 119.914 -0.031 0.000 2.439 179 V HA 0.023 4.143 4.120 0.000 0.000 0.271 179 V C 0.320 176.355 176.094 -0.099 0.000 1.040 179 V CA -0.612 61.623 62.300 -0.108 0.000 1.002 179 V CB -0.222 31.599 31.823 -0.003 0.000 1.000 179 V HN 0.126 nan 8.190 nan 0.000 0.477 180 H N 2.951 122.068 119.070 0.079 0.000 2.534 180 H HA 0.190 4.747 4.556 0.000 0.000 0.364 180 H C 1.566 176.926 175.328 0.053 0.000 1.328 180 H CA -0.041 56.045 56.048 0.063 0.000 1.415 180 H CB 0.886 30.688 29.762 0.066 0.000 1.573 180 H HN 0.678 nan 8.280 nan 0.000 0.601 181 S N -0.220 115.594 115.700 0.190 0.000 2.447 181 S HA -0.167 4.303 4.470 0.000 0.000 0.233 181 S C 0.988 175.648 174.600 0.100 0.000 1.006 181 S CA 1.080 59.347 58.200 0.111 0.000 0.957 181 S CB -0.252 62.996 63.200 0.079 0.000 0.773 181 S HN 0.712 nan 8.310 nan 0.000 0.507 182 D N 0.541 121.015 120.400 0.123 0.000 2.336 182 D HA 0.237 4.877 4.640 0.000 0.000 0.229 182 D C 1.378 177.750 176.300 0.121 0.000 1.061 182 D CA 0.560 54.625 54.000 0.109 0.000 0.875 182 D CB -0.662 40.204 40.800 0.110 0.000 0.904 182 D HN 0.571 nan 8.370 nan 0.000 0.525 183 G N 0.017 108.884 108.800 0.113 0.000 2.176 183 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 183 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 183 G C 0.455 175.393 174.900 0.063 0.000 0.979 183 G CA 0.488 45.644 45.100 0.094 0.000 0.641 183 G HN 0.802 nan 8.290 nan 0.000 0.530 184 T N -0.809 113.780 114.554 0.058 0.000 2.928 184 T HA 0.759 5.109 4.350 0.000 0.000 0.284 184 T C 0.239 174.887 174.700 -0.088 0.000 1.008 184 T CA -0.777 61.297 62.100 -0.044 0.000 1.057 184 T CB 2.366 71.235 68.868 0.001 0.000 1.018 184 T HN 0.448 nan 8.240 nan 0.000 0.493 185 I N 2.291 122.790 120.570 -0.118 0.000 2.412 185 I HA 0.387 4.557 4.170 0.000 0.000 0.296 185 I C 0.676 176.849 176.117 0.093 0.000 0.987 185 I CA -0.838 60.422 61.300 -0.066 0.000 1.180 185 I CB 2.030 40.016 38.000 -0.025 0.000 1.340 185 I HN 0.868 nan 8.210 nan 0.000 0.455 186 S N 4.691 120.476 115.700 0.142 0.000 2.554 186 S HA 0.162 4.632 4.470 0.000 0.000 0.278 186 S C 1.162 175.825 174.600 0.105 0.000 1.242 186 S CA -0.492 57.829 58.200 0.203 0.000 1.051 186 S CB 0.785 64.164 63.200 0.299 0.000 0.986 186 S HN 0.799 nan 8.310 nan 0.000 0.502 187 H N 3.101 122.148 119.070 -0.038 0.000 2.545 187 H HA -0.058 4.498 4.556 0.000 0.000 0.282 187 H C 0.875 176.097 175.328 -0.178 0.000 1.020 187 H CA 1.352 57.262 56.048 -0.230 0.000 1.243 187 H CB -0.518 29.063 29.762 -0.302 0.000 1.377 187 H HN 0.828 nan 8.280 nan 0.000 0.581 188 H N 1.085 119.884 119.070 -0.453 0.000 2.421 188 H HA -0.078 4.478 4.556 0.000 0.000 0.298 188 H C 1.281 176.557 175.328 -0.086 0.000 1.087 188 H CA 1.330 57.212 56.048 -0.277 0.000 1.330 188 H CB 0.108 29.771 29.762 -0.165 0.000 1.388 188 H HN 0.510 nan 8.280 nan 0.000 0.526 189 D N 0.069 120.498 120.400 0.048 0.000 2.162 189 D HA 0.044 4.684 4.640 0.000 0.000 0.205 189 D C 0.501 176.676 176.300 -0.208 0.000 0.964 189 D CA 0.696 54.677 54.000 -0.031 0.000 0.847 189 D CB 0.459 41.253 40.800 -0.009 0.000 0.988 189 D HN 0.242 nan 8.370 nan 0.000 0.480 190 M N 0.747 120.206 119.600 -0.236 0.000 2.067 190 M HA 0.170 4.650 4.480 0.000 0.000 0.286 190 M C -0.155 175.937 176.300 -0.346 0.000 0.922 190 M CA -0.712 54.383 55.300 -0.341 0.000 0.937 190 M CB 2.138 34.501 32.600 -0.394 0.000 1.550 190 M HN -0.063 nan 8.290 nan 0.000 0.433 191 Y N 0.632 120.823 120.300 -0.183 0.000 2.352 191 Y HA -0.046 4.504 4.550 0.000 0.000 0.292 191 Y C 1.012 176.711 175.900 -0.335 0.000 1.136 191 Y CA 1.177 59.176 58.100 -0.169 0.000 1.227 191 Y CB -0.479 37.950 38.460 -0.053 0.000 0.991 191 Y HN 0.634 nan 8.280 nan 0.000 0.545 192 D N -2.294 117.742 120.400 -0.606 0.000 2.593 192 D HA 0.002 4.642 4.640 0.000 0.000 0.241 192 D C -0.436 175.607 176.300 -0.429 0.000 1.257 192 D CA -0.940 52.785 54.000 -0.458 0.000 0.828 192 D CB -1.191 39.511 40.800 -0.162 0.000 1.049 192 D HN 0.402 nan 8.370 nan 0.000 0.490 193 Y N -0.928 119.247 120.300 -0.209 0.000 4.409 193 Y HA -0.270 4.280 4.550 0.000 0.000 0.228 193 Y C 0.798 176.537 175.900 -0.268 0.000 1.108 193 Y CA 0.798 58.772 58.100 -0.210 0.000 1.955 193 Y CB -1.949 36.424 38.460 -0.146 0.000 1.615 193 Y HN 0.378 nan 8.280 nan 0.000 0.665 194 L N -1.829 119.201 121.223 -0.322 0.000 2.249 194 L HA 0.401 4.742 4.340 0.000 0.000 0.204 194 L C 0.465 176.996 176.870 -0.565 0.000 1.135 194 L CA 0.499 55.083 54.840 -0.427 0.000 1.070 194 L CB 0.303 42.056 42.059 -0.511 0.000 2.194 194 L HN 0.130 nan 8.230 nan 0.000 0.504 195 H N 1.401 120.194 119.070 -0.462 0.000 2.548 195 H HA 0.543 5.099 4.556 0.000 0.000 0.331 195 H C -0.612 174.376 175.328 -0.567 0.000 1.093 195 H CA -0.415 55.342 56.048 -0.486 0.000 1.367 195 H CB 0.751 30.234 29.762 -0.464 0.000 1.455 195 H HN 0.124 nan 8.280 nan 0.000 0.519 196 L N 2.848 123.881 121.223 -0.318 0.000 2.367 196 L HA 0.116 4.457 4.340 0.000 0.000 0.275 196 L C 0.732 177.583 176.870 -0.030 0.000 1.129 196 L CA -0.500 54.098 54.840 -0.404 0.000 0.839 196 L CB 0.689 42.197 42.059 -0.918 0.000 1.133 196 L HN 0.745 nan 8.230 nan 0.000 0.453 197 S N 3.179 118.924 115.700 0.074 0.000 2.606 197 S HA 0.137 4.607 4.470 0.000 0.000 0.257 197 S C 1.305 176.059 174.600 0.257 0.000 1.327 197 S CA -0.541 57.806 58.200 0.243 0.000 0.984 197 S CB 0.920 64.230 63.200 0.184 0.000 0.941 197 S HN 0.654 nan 8.310 nan 0.000 0.576 198 R N -0.139 120.512 120.500 0.253 0.000 2.112 198 R HA -0.154 4.186 4.340 0.000 0.000 0.242 198 R C 2.146 178.579 176.300 0.222 0.000 1.137 198 R CA 2.074 58.320 56.100 0.244 0.000 0.944 198 R CB -1.644 28.741 30.300 0.143 0.000 0.857 198 R HN 0.766 nan 8.270 nan 0.000 0.435 199 L N 0.341 121.661 121.223 0.161 0.000 2.042 199 L HA -0.071 4.269 4.340 0.000 0.000 0.210 199 L C 2.240 179.223 176.870 0.189 0.000 1.076 199 L CA 2.506 57.435 54.840 0.148 0.000 0.749 199 L CB -1.237 40.890 42.059 0.113 0.000 0.893 199 L HN 0.308 nan 8.230 nan 0.000 0.432 200 G N -2.038 106.859 108.800 0.161 0.000 2.432 200 G HA2 -0.318 3.643 3.960 0.000 0.000 0.219 200 G HA3 -0.318 3.643 3.960 0.000 0.000 0.219 200 G C 1.337 176.368 174.900 0.219 0.000 1.135 200 G CA 0.839 46.036 45.100 0.162 0.000 0.767 200 G HN 0.478 nan 8.290 nan 0.000 0.550 201 Y N 1.188 121.622 120.300 0.223 0.000 2.421 201 Y HA -0.007 4.543 4.550 0.000 0.000 0.292 201 Y C 3.144 179.180 175.900 0.227 0.000 1.136 201 Y CA 1.223 59.472 58.100 0.249 0.000 1.255 201 Y CB -0.305 38.287 38.460 0.221 0.000 0.991 201 Y HN 0.136 nan 8.280 nan 0.000 0.552 202 T N 1.011 115.757 114.554 0.319 0.000 2.737 202 T HA -0.090 4.260 4.350 0.000 0.000 0.265 202 T C -0.440 174.366 174.700 0.176 0.000 1.038 202 T CA 1.650 63.874 62.100 0.207 0.000 1.144 202 T CB -1.015 67.935 68.868 0.136 0.000 0.866 202 T HN 0.243 nan 8.240 nan 0.000 0.434 203 P HA 0.099 nan 4.420 nan 0.000 0.224 203 P C 1.616 178.995 177.300 0.132 0.000 1.157 203 P CA 0.576 63.742 63.100 0.110 0.000 0.799 203 P CB -0.152 31.582 31.700 0.057 0.000 0.809 204 V N 0.645 120.695 119.914 0.226 0.000 2.261 204 V HA -0.256 3.864 4.120 0.000 0.000 0.246 204 V C 2.878 179.122 176.094 0.251 0.000 1.047 204 V CA 2.224 64.670 62.300 0.244 0.000 1.015 204 V CB -1.586 30.476 31.823 0.398 0.000 0.642 204 V HN 0.166 nan 8.190 nan 0.000 0.446 205 C N -0.732 118.780 119.300 0.353 0.000 2.446 205 C HA -0.089 4.371 4.460 0.000 0.000 0.277 205 C C 2.895 178.055 174.990 0.284 0.000 1.275 205 C CA 0.844 60.122 59.018 0.433 0.000 1.727 205 C CB -1.021 26.986 27.740 0.445 0.000 2.010 205 C HN 0.523 nan 8.230 nan 0.000 0.486 206 R N 1.663 122.251 120.500 0.146 0.000 2.115 206 R HA -0.171 4.169 4.340 0.000 0.000 0.239 206 R C 2.250 178.615 176.300 0.108 0.000 1.133 206 R CA 2.315 58.461 56.100 0.077 0.000 0.935 206 R CB -0.857 29.469 30.300 0.043 0.000 0.853 206 R HN 0.496 nan 8.270 nan 0.000 0.433 207 A N 0.032 122.904 122.820 0.088 0.000 1.908 207 A HA -0.154 4.166 4.320 0.000 0.000 0.218 207 A C 2.060 179.678 177.584 0.056 0.000 1.181 207 A CA 1.575 53.640 52.037 0.046 0.000 0.627 207 A CB -0.720 18.281 19.000 0.002 0.000 0.818 207 A HN 0.351 nan 8.150 nan 0.000 0.445 208 L N -0.691 120.601 121.223 0.116 0.000 2.027 208 L HA -0.173 4.167 4.340 0.000 0.000 0.206 208 L C 2.410 179.410 176.870 0.216 0.000 1.074 208 L CA 2.689 57.606 54.840 0.128 0.000 0.745 208 L CB -0.892 41.286 42.059 0.198 0.000 0.898 208 L HN 0.647 nan 8.230 nan 0.000 0.433 209 H N -1.300 117.908 119.070 0.230 0.000 2.352 209 H HA -0.157 4.399 4.556 0.000 0.000 0.299 209 H C 2.244 177.590 175.328 0.030 0.000 1.097 209 H CA 1.707 57.840 56.048 0.141 0.000 1.311 209 H CB 0.034 29.732 29.762 -0.107 0.000 1.377 209 H HN 0.516 nan 8.280 nan 0.000 0.504 210 S N 0.153 115.905 115.700 0.086 0.000 2.353 210 S HA -0.159 4.311 4.470 0.000 0.000 0.222 210 S C 2.351 176.905 174.600 -0.077 0.000 1.035 210 S CA 1.371 59.570 58.200 -0.002 0.000 1.025 210 S CB -0.623 62.599 63.200 0.036 0.000 0.902 210 S HN 0.389 nan 8.310 nan 0.000 0.440 211 L N 1.311 122.495 121.223 -0.065 0.000 2.013 211 L HA -0.043 4.297 4.340 0.000 0.000 0.212 211 L C 2.114 178.897 176.870 -0.144 0.000 1.073 211 L CA 1.719 56.493 54.840 -0.110 0.000 0.753 211 L CB -0.931 41.058 42.059 -0.117 0.000 0.890 211 L HN 0.321 nan 8.230 nan 0.000 0.432 212 L N -0.924 120.221 121.223 -0.130 0.000 2.012 212 L HA -0.228 4.112 4.340 0.000 0.000 0.210 212 L C 2.526 179.292 176.870 -0.172 0.000 1.073 212 L CA 1.548 56.303 54.840 -0.141 0.000 0.748 212 L CB -1.328 40.685 42.059 -0.076 0.000 0.891 212 L HN 0.298 nan 8.230 nan 0.000 0.431 213 L N -0.539 120.538 121.223 -0.243 0.000 2.046 213 L HA -0.242 4.099 4.340 0.000 0.000 0.208 213 L C 2.750 179.539 176.870 -0.134 0.000 1.077 213 L CA 1.638 56.350 54.840 -0.214 0.000 0.747 213 L CB -0.719 41.179 42.059 -0.269 0.000 0.896 213 L HN 0.396 nan 8.230 nan 0.000 0.432 214 R N -0.039 120.386 120.500 -0.126 0.000 2.096 214 R HA -0.209 4.131 4.340 0.000 0.000 0.240 214 R C 2.377 178.610 176.300 -0.112 0.000 1.139 214 R CA 1.657 57.694 56.100 -0.105 0.000 0.952 214 R CB -0.266 29.971 30.300 -0.106 0.000 0.854 214 R HN 0.331 nan 8.270 nan 0.000 0.436 215 L N 0.543 121.679 121.223 -0.146 0.000 2.093 215 L HA -0.083 4.257 4.340 0.000 0.000 0.208 215 L C 1.176 177.993 176.870 -0.087 0.000 1.085 215 L CA 0.074 54.828 54.840 -0.143 0.000 0.755 215 L CB -0.433 41.510 42.059 -0.194 0.000 0.904 215 L HN 0.182 nan 8.230 nan 0.000 0.435 216 L N 0.000 121.173 121.223 -0.084 0.000 2.949 216 L HA 0.000 4.340 4.340 0.000 0.000 0.249 216 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 216 L CB 0.000 42.024 42.059 -0.059 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502