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 1aqd_1_H DATA FIRST_RESID 4 DATA SEQUENCE RPRFLWQLKF EcHFFNGTER VRLLERCIYN QEESVRFDSD VGEYRAVTEL DATA SEQUENCE GRPDAEYWNS QKDLLEQRRA AVDTYcRHNY GVGESFTVQR RVEPKVTVYP DATA SEQUENCE SKTQPLQHHN LLVcSVSGFY PGSIEVRWFR NGQEEKAGVV STGLIQNGDW DATA SEQUENCE TFQTLVMLET VPRSGEVYTc QVEHPSVTSP LTVEWRA 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.269 176.300 -0.051 0.000 0.893 4 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 4 R CB 0.000 30.307 30.300 0.012 0.000 0.687 5 P HA 0.243 nan 4.420 nan 0.000 0.268 5 P C -0.813 176.230 177.300 -0.429 0.000 1.205 5 P CA -0.285 62.662 63.100 -0.255 0.000 0.771 5 P CB 0.755 32.307 31.700 -0.247 0.000 0.858 6 R N 1.951 122.125 120.500 -0.543 0.000 2.664 6 R HA 0.606 4.954 4.340 0.013 0.000 0.286 6 R C -0.454 175.355 176.300 -0.819 0.000 0.967 6 R CA -0.602 55.215 56.100 -0.471 0.000 0.933 6 R CB 0.793 30.967 30.300 -0.210 0.000 1.146 6 R HN 0.439 nan 8.270 nan 0.000 0.468 7 F N 1.401 121.373 119.950 0.036 0.000 2.529 7 F HA 0.467 5.002 4.527 0.013 0.000 0.320 7 F C -0.238 175.594 175.800 0.054 0.000 1.118 7 F CA -1.025 57.002 58.000 0.046 0.000 0.915 7 F CB 1.632 40.730 39.000 0.163 0.000 1.161 7 F HN 0.183 nan 8.300 nan 0.000 0.445 8 L N 3.984 125.265 121.223 0.098 0.000 2.386 8 L HA 0.582 4.930 4.340 0.013 0.000 0.271 8 L C -1.806 175.223 176.870 0.266 0.000 0.993 8 L CA -0.616 54.301 54.840 0.130 0.000 0.819 8 L CB 2.091 44.155 42.059 0.009 0.000 1.294 8 L HN 0.770 nan 8.230 nan 0.000 0.414 9 W N 6.419 127.784 121.300 0.108 0.000 2.683 9 W HA 0.525 5.192 4.660 0.012 0.000 0.329 9 W C -1.630 174.944 176.519 0.093 0.000 1.037 9 W CA -0.509 56.922 57.345 0.144 0.000 1.232 9 W CB 2.003 31.573 29.460 0.183 0.000 1.390 9 W HN 0.589 nan 8.180 nan 0.000 0.465 10 Q N 4.287 123.773 119.800 -0.523 0.000 2.375 10 Q HA 0.534 4.882 4.340 0.013 0.000 0.271 10 Q C -1.553 173.998 176.000 -0.749 0.000 1.074 10 Q CA -1.141 54.383 55.803 -0.463 0.000 0.808 10 Q CB 3.497 32.076 28.738 -0.266 0.000 1.327 10 Q HN 0.409 nan 8.270 nan 0.000 0.441 11 L N 1.653 122.613 121.223 -0.438 0.000 2.381 11 L HA 0.539 4.887 4.340 0.013 0.000 0.274 11 L C -1.721 174.967 176.870 -0.303 0.000 0.988 11 L CA -0.126 54.475 54.840 -0.399 0.000 0.824 11 L CB 1.622 43.544 42.059 -0.229 0.000 1.263 11 L HN 0.467 nan 8.230 nan 0.000 0.410 12 K N 4.986 125.155 120.400 -0.384 0.000 2.427 12 K HA 0.572 4.899 4.320 0.013 0.000 0.252 12 K C -1.705 174.672 176.600 -0.371 0.000 0.931 12 K CA -0.333 55.810 56.287 -0.240 0.000 0.793 12 K CB 2.048 34.484 32.500 -0.107 0.000 1.211 12 K HN 0.327 nan 8.250 nan 0.000 0.426 13 F N 1.986 121.997 119.950 0.101 0.000 2.427 13 F HA 0.275 4.808 4.527 0.011 0.000 0.348 13 F C 0.017 175.931 175.800 0.190 0.000 1.125 13 F CA -0.686 57.406 58.000 0.154 0.000 0.989 13 F CB 1.559 40.650 39.000 0.152 0.000 1.165 13 F HN 0.321 nan 8.300 nan 0.000 0.442 14 E N 2.799 123.182 120.200 0.305 0.000 2.145 14 E HA 0.465 4.823 4.350 0.013 0.000 0.270 14 E C -1.295 175.361 176.600 0.093 0.000 0.906 14 E CA -0.700 55.793 56.400 0.155 0.000 0.761 14 E CB 1.618 31.431 29.700 0.188 0.000 1.116 14 E HN 0.437 nan 8.360 nan 0.000 0.408 15 c N 3.737 122.275 118.600 -0.103 0.000 2.271 15 c HA 0.288 4.865 4.570 0.013 0.000 0.323 15 c C -0.137 173.552 174.090 -0.669 0.000 1.245 15 c CA -0.763 55.387 56.329 -0.299 0.000 1.548 15 c CB -0.604 41.760 42.510 -0.243 0.000 2.214 15 c HN 0.683 nan 8.230 nan 0.000 0.477 16 H N 2.725 121.537 119.070 -0.429 0.000 2.519 16 H HA 0.379 4.943 4.556 0.012 0.000 0.316 16 H C -0.801 174.144 175.328 -0.639 0.000 1.065 16 H CA 0.064 55.889 56.048 -0.371 0.000 1.264 16 H CB 0.915 30.647 29.762 -0.051 0.000 1.413 16 H HN 0.509 nan 8.280 nan 0.000 0.465 17 F N 3.067 122.860 119.950 -0.261 0.000 2.443 17 F HA 0.357 4.892 4.527 0.013 0.000 0.335 17 F C -0.320 175.125 175.800 -0.591 0.000 1.104 17 F CA -0.768 57.094 58.000 -0.229 0.000 1.013 17 F CB 1.028 39.999 39.000 -0.047 0.000 1.136 17 F HN 0.311 nan 8.300 nan 0.000 0.470 18 F N 0.964 121.014 119.950 0.166 0.000 2.518 18 F HA 0.318 4.852 4.527 0.012 0.000 0.323 18 F C 0.334 176.180 175.800 0.077 0.000 1.129 18 F CA -1.600 56.464 58.000 0.107 0.000 0.920 18 F CB 1.640 40.676 39.000 0.060 0.000 1.160 18 F HN 0.672 nan 8.300 nan 0.000 0.440 19 N N 2.507 121.321 118.700 0.190 0.000 2.696 19 N HA -0.153 4.594 4.740 0.013 0.000 0.256 19 N C 0.541 176.094 175.510 0.072 0.000 1.031 19 N CA 0.378 53.498 53.050 0.117 0.000 0.730 19 N CB -0.735 37.819 38.487 0.112 0.000 0.894 19 N HN 1.320 nan 8.380 nan 0.000 0.544 20 G N 0.035 108.868 108.800 0.055 0.000 2.527 20 G HA2 -0.355 3.612 3.960 0.013 0.000 0.262 20 G HA3 -0.355 3.612 3.960 0.013 0.000 0.262 20 G C 0.352 175.146 174.900 -0.177 0.000 1.153 20 G CA 0.813 45.885 45.100 -0.046 0.000 0.954 20 G HN 1.090 nan 8.290 nan 0.000 0.552 21 T N -1.532 112.882 114.554 -0.234 0.000 3.228 21 T HA 0.568 4.925 4.350 0.013 0.000 0.278 21 T C 1.206 175.904 174.700 -0.003 0.000 1.014 21 T CA 1.095 63.109 62.100 -0.143 0.000 0.904 21 T CB 1.248 69.941 68.868 -0.292 0.000 1.110 21 T HN 0.709 nan 8.240 nan 0.000 0.541 22 E N 1.852 122.069 120.200 0.028 0.000 2.023 22 E HA -0.114 4.244 4.350 0.013 0.000 0.196 22 E C 1.083 177.729 176.600 0.076 0.000 1.003 22 E CA 0.727 57.155 56.400 0.047 0.000 0.809 22 E CB 0.238 29.974 29.700 0.059 0.000 0.755 22 E HN 0.514 nan 8.360 nan 0.000 0.449 23 R N 0.032 120.620 120.500 0.146 0.000 2.445 23 R HA 0.435 4.782 4.340 0.013 0.000 0.308 23 R C -1.727 174.732 176.300 0.264 0.000 0.961 23 R CA -0.505 55.696 56.100 0.169 0.000 0.862 23 R CB 1.752 32.137 30.300 0.142 0.000 1.144 23 R HN -0.028 nan 8.270 nan 0.000 0.447 24 V N 4.479 124.486 119.914 0.156 0.000 2.760 24 V HA 0.522 4.649 4.120 0.013 0.000 0.309 24 V C -0.789 175.350 176.094 0.076 0.000 1.077 24 V CA -0.858 61.479 62.300 0.061 0.000 0.910 24 V CB 1.956 33.757 31.823 -0.037 0.000 1.008 24 V HN 0.770 nan 8.190 nan 0.000 0.424 25 R N 3.537 124.101 120.500 0.106 0.000 2.561 25 R HA 0.746 5.093 4.340 0.013 0.000 0.297 25 R C -1.956 174.434 176.300 0.149 0.000 0.969 25 R CA -0.696 55.476 56.100 0.119 0.000 0.879 25 R CB 1.945 32.322 30.300 0.128 0.000 1.178 25 R HN 0.623 nan 8.270 nan 0.000 0.445 26 L N 5.190 126.512 121.223 0.165 0.000 2.322 26 L HA 0.532 4.879 4.340 0.013 0.000 0.281 26 L C -1.801 175.232 176.870 0.272 0.000 1.014 26 L CA -0.361 54.626 54.840 0.245 0.000 0.815 26 L CB 1.585 43.816 42.059 0.286 0.000 1.247 26 L HN 0.647 nan 8.230 nan 0.000 0.421 27 L N 4.762 126.160 121.223 0.292 0.000 2.356 27 L HA 0.543 4.891 4.340 0.013 0.000 0.277 27 L C -0.479 176.534 176.870 0.238 0.000 0.996 27 L CA -0.330 54.649 54.840 0.230 0.000 0.822 27 L CB 1.860 44.023 42.059 0.173 0.000 1.256 27 L HN 0.680 nan 8.230 nan 0.000 0.413 28 E N 4.594 124.933 120.200 0.231 0.000 2.191 28 E HA 0.569 4.926 4.350 0.013 0.000 0.278 28 E C -1.107 175.508 176.600 0.025 0.000 0.972 28 E CA -0.700 55.719 56.400 0.031 0.000 0.804 28 E CB 1.191 30.958 29.700 0.111 0.000 1.110 28 E HN 0.489 nan 8.360 nan 0.000 0.394 29 R N 2.791 123.221 120.500 -0.117 0.000 2.621 29 R HA 0.467 4.814 4.340 0.013 0.000 0.284 29 R C -1.363 174.851 176.300 -0.143 0.000 0.998 29 R CA -0.728 55.344 56.100 -0.048 0.000 0.895 29 R CB 1.819 32.089 30.300 -0.050 0.000 1.195 29 R HN 0.493 nan 8.270 nan 0.000 0.450 30 C N 3.605 122.867 119.300 -0.063 0.000 2.345 30 C HA 0.623 5.090 4.460 0.013 0.000 0.323 30 C C -0.364 174.471 174.990 -0.259 0.000 1.276 30 C CA -0.786 58.084 59.018 -0.247 0.000 1.543 30 C CB -0.012 27.828 27.740 0.166 0.000 2.211 30 C HN 0.668 nan 8.230 nan 0.000 0.493 31 I N 3.413 123.658 120.570 -0.541 0.000 2.439 31 I HA 0.272 4.449 4.170 0.013 0.000 0.285 31 I C -0.692 175.355 176.117 -0.117 0.000 1.021 31 I CA -0.393 60.768 61.300 -0.231 0.000 1.091 31 I CB 0.831 38.721 38.000 -0.182 0.000 1.242 31 I HN 0.585 nan 8.210 nan 0.000 0.439 32 Y N 7.963 128.337 120.300 0.123 0.000 2.341 32 Y HA 0.391 4.949 4.550 0.014 0.000 0.340 32 Y C 0.989 176.997 175.900 0.180 0.000 0.997 32 Y CA -0.203 58.100 58.100 0.339 0.000 1.149 32 Y CB 0.256 38.957 38.460 0.402 0.000 1.171 32 Y HN 0.756 nan 8.280 nan 0.000 0.494 33 N N 2.860 121.315 118.700 -0.409 0.000 2.635 33 N HA -0.387 4.361 4.740 0.013 0.000 0.174 33 N C 0.526 175.952 175.510 -0.139 0.000 0.435 33 N CA 2.087 54.941 53.050 -0.326 0.000 1.657 33 N CB -0.853 37.368 38.487 -0.443 0.000 1.371 33 N HN 0.831 nan 8.380 nan 0.000 0.396 34 Q N 1.774 121.518 119.800 -0.093 0.000 2.112 34 Q HA 0.233 4.581 4.340 0.013 0.000 0.222 34 Q C -0.905 175.089 176.000 -0.010 0.000 0.798 34 Q CA 0.017 55.792 55.803 -0.047 0.000 1.060 34 Q CB 0.638 29.351 28.738 -0.041 0.000 1.184 34 Q HN 0.446 nan 8.270 nan 0.000 0.475 35 E N 1.161 121.374 120.200 0.022 0.000 2.155 35 E HA 0.120 4.478 4.350 0.013 0.000 0.264 35 E C -1.228 175.421 176.600 0.081 0.000 0.886 35 E CA -0.341 56.098 56.400 0.064 0.000 0.752 35 E CB 1.236 31.001 29.700 0.108 0.000 1.133 35 E HN 0.189 nan 8.360 nan 0.000 0.414 36 E N 3.239 123.469 120.200 0.050 0.000 2.217 36 E HA 0.023 4.380 4.350 0.013 0.000 0.279 36 E C 0.309 176.963 176.600 0.089 0.000 1.068 36 E CA 0.117 56.544 56.400 0.046 0.000 0.882 36 E CB 0.677 30.392 29.700 0.025 0.000 1.039 36 E HN 0.638 nan 8.360 nan 0.000 0.418 37 S N 3.269 119.048 115.700 0.132 0.000 2.441 37 S HA 0.087 4.565 4.470 0.013 0.000 0.224 37 S C 0.603 175.283 174.600 0.133 0.000 1.043 37 S CA -0.080 58.209 58.200 0.149 0.000 0.948 37 S CB 0.772 64.102 63.200 0.217 0.000 0.810 37 S HN 0.318 nan 8.310 nan 0.000 0.504 38 V N 1.604 121.622 119.914 0.173 0.000 3.120 38 V HA 0.771 4.899 4.120 0.013 0.000 0.303 38 V C -1.907 174.359 176.094 0.286 0.000 1.238 38 V CA -1.101 61.331 62.300 0.219 0.000 1.008 38 V CB 2.362 34.305 31.823 0.200 0.000 1.064 38 V HN 0.815 nan 8.190 nan 0.000 0.434 39 R N 3.738 124.441 120.500 0.339 0.000 2.663 39 R HA 0.583 4.930 4.340 0.013 0.000 0.267 39 R C -2.411 174.073 176.300 0.308 0.000 1.038 39 R CA -0.680 55.601 56.100 0.302 0.000 0.886 39 R CB 1.658 32.040 30.300 0.136 0.000 1.249 39 R HN 0.665 nan 8.270 nan 0.000 0.463 40 F N 2.328 122.294 119.950 0.027 0.000 2.426 40 F HA 0.409 4.942 4.527 0.010 0.000 0.348 40 F C -1.003 174.732 175.800 -0.108 0.000 1.124 40 F CA -0.642 57.198 58.000 -0.267 0.000 1.008 40 F CB 1.675 40.278 39.000 -0.661 0.000 1.139 40 F HN 0.613 nan 8.300 nan 0.000 0.452 41 D N 3.621 123.563 120.400 -0.763 0.000 2.381 41 D HA 0.127 4.774 4.640 0.013 0.000 0.235 41 D C 0.973 176.807 176.300 -0.775 0.000 1.068 41 D CA 0.053 53.750 54.000 -0.504 0.000 0.832 41 D CB 1.957 42.572 40.800 -0.308 0.000 1.101 41 D HN 0.650 nan 8.370 nan 0.000 0.515 42 S N 2.965 118.435 115.700 -0.383 0.000 2.402 42 S HA -0.236 4.242 4.470 0.013 0.000 0.233 42 S C 1.093 175.590 174.600 -0.172 0.000 1.030 42 S CA 1.127 59.242 58.200 -0.140 0.000 1.003 42 S CB -0.020 63.248 63.200 0.113 0.000 0.813 42 S HN 0.418 nan 8.310 nan 0.000 0.477 43 D N 0.678 120.972 120.400 -0.176 0.000 2.269 43 D HA 0.083 4.730 4.640 0.013 0.000 0.208 43 D C 1.805 178.011 176.300 -0.157 0.000 0.963 43 D CA 0.566 54.483 54.000 -0.137 0.000 0.864 43 D CB -0.067 40.659 40.800 -0.124 0.000 0.936 43 D HN 0.412 nan 8.370 nan 0.000 0.505 44 V N -1.011 118.757 119.914 -0.244 0.000 2.949 44 V HA 0.219 4.346 4.120 0.013 0.000 0.245 44 V C 1.965 177.931 176.094 -0.214 0.000 1.086 44 V CA 1.116 63.286 62.300 -0.216 0.000 1.097 44 V CB 0.166 31.842 31.823 -0.245 0.000 0.762 44 V HN 0.344 nan 8.190 nan 0.000 0.470 45 G N 1.041 109.632 108.800 -0.347 0.000 2.217 45 G HA2 -0.235 3.733 3.960 0.013 0.000 0.246 45 G HA3 -0.235 3.733 3.960 0.013 0.000 0.246 45 G C 0.192 175.081 174.900 -0.018 0.000 0.990 45 G CA 0.482 45.501 45.100 -0.134 0.000 0.627 45 G HN 0.703 nan 8.290 nan 0.000 0.522 46 E N -1.082 118.990 120.200 -0.213 0.000 2.458 46 E HA 0.626 4.983 4.350 0.013 0.000 0.278 46 E C -0.866 175.710 176.600 -0.041 0.000 1.004 46 E CA -1.366 55.073 56.400 0.066 0.000 0.823 46 E CB 0.774 30.561 29.700 0.147 0.000 1.396 46 E HN 0.135 nan 8.360 nan 0.000 0.463 47 Y N 0.306 120.790 120.300 0.306 0.000 2.357 47 Y HA 0.349 4.905 4.550 0.010 0.000 0.340 47 Y C 0.499 176.482 175.900 0.138 0.000 1.260 47 Y CA 0.063 58.333 58.100 0.283 0.000 1.425 47 Y CB 0.712 39.422 38.460 0.417 0.000 1.326 47 Y HN 0.198 nan 8.280 nan 0.000 0.580 48 R N 0.818 121.490 120.500 0.287 0.000 2.548 48 R HA 0.523 4.871 4.340 0.013 0.000 0.280 48 R C -1.272 175.118 176.300 0.149 0.000 1.061 48 R CA -1.228 54.965 56.100 0.154 0.000 0.915 48 R CB 1.638 31.982 30.300 0.073 0.000 1.210 48 R HN 0.724 nan 8.270 nan 0.000 0.442 49 A N 2.279 125.156 122.820 0.095 0.000 2.454 49 A HA 0.288 4.616 4.320 0.013 0.000 0.260 49 A C 1.090 178.713 177.584 0.065 0.000 1.106 49 A CA -0.332 51.746 52.037 0.068 0.000 0.780 49 A CB 0.404 19.422 19.000 0.029 0.000 1.044 49 A HN 0.488 nan 8.150 nan 0.000 0.498 50 V N 2.429 122.387 119.914 0.074 0.000 2.535 50 V HA 0.014 4.141 4.120 0.013 0.000 0.246 50 V C 1.420 177.544 176.094 0.050 0.000 1.045 50 V CA 2.130 64.466 62.300 0.060 0.000 1.058 50 V CB -0.573 31.291 31.823 0.067 0.000 0.689 50 V HN 1.041 nan 8.190 nan 0.000 0.461 51 T N -4.241 110.347 114.554 0.056 0.000 2.896 51 T HA 0.350 4.707 4.350 0.013 0.000 0.297 51 T C 0.551 175.273 174.700 0.036 0.000 1.108 51 T CA -0.629 61.500 62.100 0.048 0.000 1.004 51 T CB 2.093 70.999 68.868 0.064 0.000 1.159 51 T HN -0.010 nan 8.240 nan 0.000 0.499 52 E N 0.241 120.456 120.200 0.025 0.000 2.233 52 E HA -0.134 4.223 4.350 0.013 0.000 0.199 52 E C 1.681 178.279 176.600 -0.004 0.000 1.004 52 E CA 0.823 57.228 56.400 0.009 0.000 0.819 52 E CB -0.285 29.419 29.700 0.007 0.000 0.738 52 E HN 0.591 nan 8.360 nan 0.000 0.478 53 L N -0.066 121.164 121.223 0.011 0.000 2.291 53 L HA 0.025 4.372 4.340 0.013 0.000 0.214 53 L C 1.823 178.680 176.870 -0.022 0.000 1.120 53 L CA 1.577 56.411 54.840 -0.008 0.000 0.799 53 L CB -0.127 41.947 42.059 0.024 0.000 0.925 53 L HN 0.075 nan 8.230 nan 0.000 0.446 54 G N -1.818 106.984 108.800 0.003 0.000 3.337 54 G HA2 -0.013 3.954 3.960 0.013 0.000 0.246 54 G HA3 -0.013 3.954 3.960 0.013 0.000 0.246 54 G C 1.511 176.367 174.900 -0.074 0.000 1.131 54 G CA 0.006 45.092 45.100 -0.022 0.000 0.773 54 G HN 0.268 nan 8.290 nan 0.000 0.544 55 R N 0.696 121.159 120.500 -0.062 0.000 2.075 55 R HA 0.010 4.358 4.340 0.013 0.000 0.232 55 R C -0.285 175.947 176.300 -0.113 0.000 1.126 55 R CA 1.148 57.211 56.100 -0.063 0.000 0.963 55 R CB -0.513 29.765 30.300 -0.037 0.000 0.858 55 R HN 0.220 nan 8.270 nan 0.000 0.435 56 P HA -0.166 nan 4.420 nan 0.000 0.215 56 P C 0.301 177.442 177.300 -0.265 0.000 1.157 56 P CA 1.569 64.563 63.100 -0.176 0.000 0.874 56 P CB -0.043 31.543 31.700 -0.190 0.000 0.790 57 D N -0.758 119.373 120.400 -0.449 0.000 2.097 57 D HA -0.143 4.505 4.640 0.013 0.000 0.195 57 D C 1.996 177.731 176.300 -0.941 0.000 0.989 57 D CA 1.683 55.063 54.000 -1.033 0.000 0.827 57 D CB -0.851 39.144 40.800 -1.342 0.000 0.966 57 D HN 0.079 nan 8.370 nan 0.000 0.456 58 A N 1.295 123.866 122.820 -0.414 0.000 1.877 58 A HA -0.222 4.105 4.320 0.013 0.000 0.216 58 A C 2.113 179.688 177.584 -0.014 0.000 1.186 58 A CA 1.620 53.602 52.037 -0.091 0.000 0.620 58 A CB -0.601 18.421 19.000 0.037 0.000 0.822 58 A HN 0.207 nan 8.150 nan 0.000 0.443 59 E N -1.385 118.794 120.200 -0.035 0.000 2.021 59 E HA -0.252 4.105 4.350 0.013 0.000 0.200 59 E C 1.954 178.603 176.600 0.082 0.000 1.015 59 E CA 1.660 58.075 56.400 0.025 0.000 0.824 59 E CB -0.476 29.223 29.700 -0.003 0.000 0.762 59 E HN 0.676 nan 8.360 nan 0.000 0.454 60 Y N 1.161 121.369 120.300 -0.153 0.000 1.974 60 Y HA -0.306 4.249 4.550 0.007 0.000 0.255 60 Y C 1.992 177.909 175.900 0.027 0.000 1.125 60 Y CA 1.565 59.590 58.100 -0.125 0.000 1.085 60 Y CB -1.039 37.242 38.460 -0.298 0.000 0.957 60 Y HN 0.196 nan 8.280 nan 0.000 0.484 61 W N 0.794 121.900 121.300 -0.322 0.000 2.313 61 W HA -0.258 4.408 4.660 0.010 0.000 0.293 61 W C 2.201 178.679 176.519 -0.069 0.000 1.216 61 W CA 1.489 58.591 57.345 -0.406 0.000 1.223 61 W CB -1.606 27.441 29.460 -0.687 0.000 1.138 61 W HN 0.272 nan 8.180 nan 0.000 0.535 62 N N -0.139 118.722 118.700 0.269 0.000 2.396 62 N HA -0.118 4.629 4.740 0.013 0.000 0.180 62 N C 1.847 177.459 175.510 0.169 0.000 1.028 62 N CA 1.601 54.809 53.050 0.264 0.000 0.893 62 N CB -0.563 38.062 38.487 0.230 0.000 0.967 62 N HN 0.182 nan 8.380 nan 0.000 0.440 63 S N -0.220 115.564 115.700 0.139 0.000 2.522 63 S HA 0.007 4.485 4.470 0.013 0.000 0.227 63 S C 0.625 175.282 174.600 0.095 0.000 0.986 63 S CA 0.232 58.503 58.200 0.118 0.000 0.929 63 S CB 0.002 63.292 63.200 0.150 0.000 0.769 63 S HN 0.183 nan 8.310 nan 0.000 0.529 64 Q N 1.833 121.680 119.800 0.079 0.000 2.563 64 Q HA 0.226 4.574 4.340 0.013 0.000 0.232 64 Q C 0.690 176.722 176.000 0.053 0.000 1.106 64 Q CA -0.378 55.452 55.803 0.044 0.000 0.913 64 Q CB 1.122 29.848 28.738 -0.020 0.000 1.175 64 Q HN 0.718 nan 8.270 nan 0.000 0.540 65 K N 0.909 121.342 120.400 0.054 0.000 2.173 65 K HA -0.236 4.091 4.320 0.013 0.000 0.207 65 K C 0.448 177.064 176.600 0.026 0.000 1.046 65 K CA 1.869 58.185 56.287 0.049 0.000 0.929 65 K CB 0.138 32.663 32.500 0.041 0.000 0.720 65 K HN 0.343 nan 8.250 nan 0.000 0.453 66 D N 0.959 121.364 120.400 0.008 0.000 2.162 66 D HA -0.094 4.554 4.640 0.013 0.000 0.203 66 D C 2.044 178.320 176.300 -0.040 0.000 0.967 66 D CA 0.864 54.855 54.000 -0.014 0.000 0.840 66 D CB -0.047 40.743 40.800 -0.018 0.000 0.972 66 D HN 0.185 nan 8.370 nan 0.000 0.482 67 L N 1.248 122.445 121.223 -0.043 0.000 2.056 67 L HA -0.104 4.243 4.340 0.013 0.000 0.207 67 L C 2.165 178.986 176.870 -0.082 0.000 1.078 67 L CA 1.341 56.132 54.840 -0.082 0.000 0.749 67 L CB -0.508 41.490 42.059 -0.102 0.000 0.901 67 L HN -0.049 nan 8.230 nan 0.000 0.433 68 L N -0.892 120.329 121.223 -0.004 0.000 2.093 68 L HA -0.107 4.241 4.340 0.013 0.000 0.208 68 L C 2.577 179.425 176.870 -0.037 0.000 1.085 68 L CA 0.723 55.565 54.840 0.002 0.000 0.755 68 L CB -0.700 41.431 42.059 0.119 0.000 0.904 68 L HN 0.252 nan 8.230 nan 0.000 0.435 69 E N 0.048 120.234 120.200 -0.022 0.000 2.072 69 E HA -0.233 4.124 4.350 0.013 0.000 0.191 69 E C 2.005 178.568 176.600 -0.061 0.000 0.985 69 E CA 0.921 57.309 56.400 -0.020 0.000 0.801 69 E CB -0.153 29.542 29.700 -0.008 0.000 0.750 69 E HN 0.454 nan 8.360 nan 0.000 0.452 70 Q N 0.323 120.065 119.800 -0.097 0.000 2.061 70 Q HA -0.190 4.158 4.340 0.013 0.000 0.204 70 Q C 2.053 177.940 176.000 -0.187 0.000 0.984 70 Q CA 1.475 57.200 55.803 -0.129 0.000 0.846 70 Q CB 0.133 28.785 28.738 -0.145 0.000 0.902 70 Q HN -0.029 nan 8.270 nan 0.000 0.421 71 R N 0.341 120.654 120.500 -0.311 0.000 2.066 71 R HA -0.053 4.295 4.340 0.013 0.000 0.232 71 R C 2.244 178.376 176.300 -0.280 0.000 1.131 71 R CA 1.537 57.328 56.100 -0.515 0.000 0.955 71 R CB -0.645 28.878 30.300 -1.295 0.000 0.851 71 R HN 0.371 nan 8.270 nan 0.000 0.432 72 R N 0.168 120.599 120.500 -0.114 0.000 2.170 72 R HA -0.080 4.267 4.340 0.013 0.000 0.242 72 R C 1.910 178.252 176.300 0.070 0.000 1.145 72 R CA 1.486 57.656 56.100 0.116 0.000 0.984 72 R CB -0.223 30.151 30.300 0.124 0.000 0.869 72 R HN 0.186 nan 8.270 nan 0.000 0.455 73 A N 0.284 123.109 122.820 0.009 0.000 2.195 73 A HA 0.234 4.562 4.320 0.013 0.000 0.210 73 A C 2.059 179.662 177.584 0.032 0.000 1.165 73 A CA 0.642 52.690 52.037 0.018 0.000 0.806 73 A CB 0.056 19.053 19.000 -0.006 0.000 0.847 73 A HN 0.304 nan 8.150 nan 0.000 0.482 74 A N -0.203 122.627 122.820 0.017 0.000 2.121 74 A HA 0.064 4.392 4.320 0.013 0.000 0.218 74 A C 1.932 179.626 177.584 0.183 0.000 1.154 74 A CA 1.424 53.501 52.037 0.066 0.000 0.679 74 A CB -0.628 18.344 19.000 -0.047 0.000 0.795 74 A HN 0.329 nan 8.150 nan 0.000 0.458 75 V N 0.129 120.130 119.914 0.145 0.000 2.594 75 V HA -0.218 3.910 4.120 0.013 0.000 0.253 75 V C 1.892 178.063 176.094 0.129 0.000 1.069 75 V CA 2.277 64.659 62.300 0.137 0.000 1.082 75 V CB -0.481 31.407 31.823 0.108 0.000 0.680 75 V HN 0.532 nan 8.190 nan 0.000 0.469 76 D N -0.643 119.826 120.400 0.115 0.000 2.490 76 D HA -0.036 4.611 4.640 0.013 0.000 0.244 76 D C 2.398 178.777 176.300 0.131 0.000 0.979 76 D CA 1.645 55.710 54.000 0.108 0.000 0.924 76 D CB -0.106 40.738 40.800 0.075 0.000 1.075 76 D HN 0.569 nan 8.370 nan 0.000 0.488 77 T N -1.571 113.049 114.554 0.111 0.000 2.951 77 T HA -0.146 4.212 4.350 0.013 0.000 0.268 77 T C 1.855 176.652 174.700 0.162 0.000 1.073 77 T CA 0.794 62.945 62.100 0.085 0.000 1.134 77 T CB -0.138 68.743 68.868 0.022 0.000 0.884 77 T HN 0.092 nan 8.240 nan 0.000 0.479 78 Y N 0.096 120.426 120.300 0.051 0.000 2.439 78 Y HA 0.288 4.846 4.550 0.013 0.000 0.281 78 Y C 2.592 178.597 175.900 0.175 0.000 1.145 78 Y CA -0.377 57.767 58.100 0.073 0.000 1.252 78 Y CB -0.358 38.097 38.460 -0.009 0.000 1.271 78 Y HN 0.241 nan 8.280 nan 0.000 0.516 79 c N 1.692 120.362 118.600 0.118 0.000 2.413 79 c HA -0.142 4.436 4.570 0.013 0.000 0.278 79 c C 2.671 176.947 174.090 0.310 0.000 1.224 79 c CA 1.699 58.080 56.329 0.087 0.000 1.732 79 c CB -1.240 41.309 42.510 0.065 0.000 2.050 79 c HN 0.523 nan 8.230 nan 0.000 0.463 80 R N -0.582 120.077 120.500 0.265 0.000 2.115 80 R HA -0.118 4.229 4.340 0.013 0.000 0.230 80 R C 2.085 178.481 176.300 0.159 0.000 1.111 80 R CA 1.499 57.729 56.100 0.217 0.000 0.976 80 R CB -0.509 29.872 30.300 0.134 0.000 0.870 80 R HN 0.731 nan 8.270 nan 0.000 0.445 81 H N 1.068 120.189 119.070 0.085 0.000 2.299 81 H HA -0.032 4.531 4.556 0.013 0.000 0.302 81 H C 1.711 177.061 175.328 0.038 0.000 1.078 81 H CA 1.866 57.949 56.048 0.058 0.000 1.323 81 H CB -0.029 29.769 29.762 0.060 0.000 1.381 81 H HN 0.026 nan 8.280 nan 0.000 0.498 82 N N -0.440 118.265 118.700 0.008 0.000 2.223 82 N HA -0.181 4.566 4.740 0.013 0.000 0.185 82 N C 1.612 177.042 175.510 -0.134 0.000 1.016 82 N CA 1.186 54.185 53.050 -0.084 0.000 0.863 82 N CB -0.642 37.789 38.487 -0.095 0.000 0.983 82 N HN 0.456 nan 8.380 nan 0.000 0.429 83 Y N 0.988 121.139 120.300 -0.247 0.000 2.224 83 Y HA -0.087 4.471 4.550 0.013 0.000 0.289 83 Y C 2.255 177.938 175.900 -0.361 0.000 1.146 83 Y CA 1.788 59.620 58.100 -0.447 0.000 1.182 83 Y CB -0.595 37.472 38.460 -0.654 0.000 0.983 83 Y HN 0.033 nan 8.280 nan 0.000 0.524 84 G N -0.849 107.946 108.800 -0.008 0.000 2.404 84 G HA2 -0.203 3.765 3.960 0.013 0.000 0.215 84 G HA3 -0.203 3.765 3.960 0.013 0.000 0.215 84 G C 1.706 176.496 174.900 -0.184 0.000 1.174 84 G CA 1.198 46.257 45.100 -0.068 0.000 0.780 84 G HN 0.328 nan 8.290 nan 0.000 0.537 85 V N 1.334 121.094 119.914 -0.257 0.000 2.332 85 V HA -0.059 4.069 4.120 0.013 0.000 0.248 85 V C 2.935 178.911 176.094 -0.195 0.000 1.055 85 V CA 2.095 64.279 62.300 -0.194 0.000 1.038 85 V CB -0.744 30.963 31.823 -0.192 0.000 0.651 85 V HN 0.457 nan 8.190 nan 0.000 0.450 86 G N -1.306 107.248 108.800 -0.409 0.000 2.744 86 G HA2 -0.103 3.865 3.960 0.013 0.000 0.211 86 G HA3 -0.103 3.865 3.960 0.013 0.000 0.211 86 G C 1.335 175.571 174.900 -1.106 0.000 1.146 86 G CA 0.544 45.058 45.100 -0.977 0.000 0.787 86 G HN 0.549 nan 8.290 nan 0.000 0.534 87 E N 1.729 121.512 120.200 -0.695 0.000 2.136 87 E HA -0.318 4.039 4.350 0.013 0.000 0.208 87 E C 2.638 178.987 176.600 -0.418 0.000 1.035 87 E CA 2.095 58.144 56.400 -0.586 0.000 0.838 87 E CB -0.194 29.284 29.700 -0.370 0.000 0.748 87 E HN 0.507 nan 8.360 nan 0.000 0.459 88 S N 0.130 115.653 115.700 -0.295 0.000 2.370 88 S HA -0.215 4.263 4.470 0.013 0.000 0.226 88 S C 1.776 176.333 174.600 -0.072 0.000 1.033 88 S CA 1.490 59.622 58.200 -0.114 0.000 1.011 88 S CB -0.829 62.376 63.200 0.009 0.000 0.852 88 S HN 0.537 nan 8.310 nan 0.000 0.457 89 F N 1.814 121.652 119.950 -0.187 0.000 2.695 89 F HA 0.463 4.998 4.527 0.013 0.000 0.303 89 F C 1.570 177.180 175.800 -0.316 0.000 1.091 89 F CA 0.132 57.976 58.000 -0.260 0.000 1.300 89 F CB -0.479 38.339 39.000 -0.303 0.000 1.071 89 F HN 0.383 nan 8.300 nan 0.000 0.578 90 T N -3.286 111.025 114.554 -0.404 0.000 3.429 90 T HA 0.121 4.478 4.350 0.013 0.000 0.212 90 T C 1.558 176.238 174.700 -0.033 0.000 0.980 90 T CA 0.830 62.815 62.100 -0.192 0.000 1.201 90 T CB -0.811 67.876 68.868 -0.302 0.000 1.289 90 T HN -0.062 nan 8.240 nan 0.000 0.346 91 V N 2.590 122.370 119.914 -0.223 0.000 2.324 91 V HA -0.152 3.975 4.120 0.013 0.000 0.250 91 V C 2.572 178.647 176.094 -0.032 0.000 1.060 91 V CA 1.946 64.148 62.300 -0.163 0.000 1.042 91 V CB -0.848 30.755 31.823 -0.367 0.000 0.650 91 V HN 0.537 nan 8.190 nan 0.000 0.450 92 Q N -0.570 119.197 119.800 -0.056 0.000 2.360 92 Q HA 0.117 4.465 4.340 0.013 0.000 0.202 92 Q C 1.192 177.231 176.000 0.064 0.000 0.915 92 Q CA -0.083 55.720 55.803 0.000 0.000 0.943 92 Q CB -0.188 28.530 28.738 -0.033 0.000 1.064 92 Q HN 0.636 nan 8.270 nan 0.000 0.511 93 R N 1.327 121.896 120.500 0.115 0.000 2.484 93 R HA 0.131 4.479 4.340 0.013 0.000 0.293 93 R C -0.704 175.799 176.300 0.339 0.000 1.023 93 R CA 0.379 56.574 56.100 0.158 0.000 1.037 93 R CB 0.370 30.686 30.300 0.026 0.000 0.951 93 R HN -0.123 nan 8.270 nan 0.000 0.418 94 R N 3.076 123.727 120.500 0.252 0.000 2.533 94 R HA 0.398 4.746 4.340 0.013 0.000 0.288 94 R C -1.594 174.871 176.300 0.274 0.000 1.039 94 R CA -0.668 55.615 56.100 0.305 0.000 0.909 94 R CB 2.476 32.892 30.300 0.194 0.000 1.195 94 R HN 0.355 nan 8.270 nan 0.000 0.438 95 V N 1.968 122.103 119.914 0.369 0.000 2.638 95 V HA 0.325 4.452 4.120 0.013 0.000 0.306 95 V C -0.248 176.003 176.094 0.262 0.000 1.052 95 V CA -0.901 61.565 62.300 0.277 0.000 0.885 95 V CB 1.833 33.821 31.823 0.274 0.000 0.999 95 V HN 0.709 nan 8.190 nan 0.000 0.424 96 E N 6.287 126.590 120.200 0.172 0.000 2.331 96 E HA 0.339 4.697 4.350 0.013 0.000 0.272 96 E C -2.361 174.279 176.600 0.067 0.000 1.036 96 E CA -1.818 54.646 56.400 0.106 0.000 0.864 96 E CB 1.523 31.277 29.700 0.091 0.000 1.035 96 E HN 0.453 nan 8.360 nan 0.000 0.408 97 P HA 0.138 nan 4.420 nan 0.000 0.279 97 P C -1.367 175.952 177.300 0.032 0.000 1.239 97 P CA -0.424 62.684 63.100 0.013 0.000 0.789 97 P CB 0.801 32.364 31.700 -0.228 0.000 0.933 98 K N 1.833 122.282 120.400 0.082 0.000 2.262 98 K HA 0.376 4.704 4.320 0.013 0.000 0.282 98 K C -0.416 176.221 176.600 0.061 0.000 1.066 98 K CA -0.460 55.868 56.287 0.067 0.000 0.901 98 K CB 0.547 33.096 32.500 0.081 0.000 1.089 98 K HN 0.182 nan 8.250 nan 0.000 0.476 99 V N 3.026 122.962 119.914 0.038 0.000 2.435 99 V HA 0.475 4.603 4.120 0.013 0.000 0.290 99 V C -0.203 175.935 176.094 0.073 0.000 1.030 99 V CA -0.620 61.698 62.300 0.031 0.000 0.881 99 V CB 1.820 33.632 31.823 -0.019 0.000 0.983 99 V HN 0.741 nan 8.190 nan 0.000 0.445 100 T N 3.908 118.533 114.554 0.119 0.000 2.921 100 T HA 0.577 4.935 4.350 0.013 0.000 0.297 100 T C -0.788 174.069 174.700 0.262 0.000 1.013 100 T CA -0.381 61.840 62.100 0.202 0.000 0.990 100 T CB 1.879 70.899 68.868 0.254 0.000 1.023 100 T HN 0.329 nan 8.240 nan 0.000 0.447 101 V N 4.897 124.991 119.914 0.299 0.000 2.495 101 V HA 0.773 4.901 4.120 0.013 0.000 0.298 101 V C -1.286 175.049 176.094 0.401 0.000 1.031 101 V CA -0.761 61.717 62.300 0.296 0.000 0.871 101 V CB 1.042 33.075 31.823 0.349 0.000 0.988 101 V HN 0.932 nan 8.190 nan 0.000 0.432 102 Y N 4.088 124.428 120.300 0.066 0.000 2.521 102 Y HA 0.726 5.283 4.550 0.012 0.000 0.332 102 Y C -3.165 172.598 175.900 -0.229 0.000 1.121 102 Y CA -2.923 55.150 58.100 -0.044 0.000 1.037 102 Y CB 1.720 40.198 38.460 0.030 0.000 1.330 102 Y HN 0.427 nan 8.280 nan 0.000 0.452 103 P HA 0.082 nan 4.420 nan 0.000 0.276 103 P C 0.547 177.793 177.300 -0.090 0.000 1.235 103 P CA 0.086 62.957 63.100 -0.382 0.000 0.772 103 P CB 1.910 33.323 31.700 -0.478 0.000 0.871 104 S N 2.814 118.432 115.700 -0.136 0.000 2.419 104 S HA -0.140 4.337 4.470 0.013 0.000 0.235 104 S C 0.574 175.188 174.600 0.023 0.000 1.019 104 S CA 1.029 59.224 58.200 -0.010 0.000 0.982 104 S CB -0.541 62.626 63.200 -0.055 0.000 0.789 104 S HN 0.500 nan 8.310 nan 0.000 0.490 105 K N -0.087 120.301 120.400 -0.020 0.000 2.509 105 K HA 0.411 4.739 4.320 0.013 0.000 0.266 105 K C -0.297 176.301 176.600 -0.004 0.000 0.987 105 K CA -0.156 56.129 56.287 -0.004 0.000 0.868 105 K CB 1.471 33.960 32.500 -0.018 0.000 1.421 105 K HN 0.043 nan 8.250 nan 0.000 0.444 106 T N -1.475 113.088 114.554 0.014 0.000 3.366 106 T HA 0.038 4.395 4.350 0.013 0.000 0.249 106 T C 0.268 174.981 174.700 0.021 0.000 1.028 106 T CA -0.312 61.808 62.100 0.033 0.000 0.938 106 T CB -0.141 68.754 68.868 0.045 0.000 1.046 106 T HN 0.317 nan 8.240 nan 0.000 0.587 107 Q N 2.849 122.642 119.800 -0.012 0.000 2.320 107 Q HA 0.097 4.444 4.340 0.013 0.000 0.262 107 Q C -2.038 173.981 176.000 0.033 0.000 1.225 107 Q CA -1.268 54.515 55.803 -0.033 0.000 0.916 107 Q CB 0.045 28.718 28.738 -0.110 0.000 1.417 107 Q HN 0.332 nan 8.270 nan 0.000 0.462 108 P HA -0.215 nan 4.420 nan 0.000 0.270 108 P C -0.093 177.310 177.300 0.171 0.000 1.167 108 P CA 0.484 63.668 63.100 0.139 0.000 0.759 108 P CB 0.433 32.218 31.700 0.141 0.000 0.777 109 L N 2.867 124.156 121.223 0.110 0.000 2.581 109 L HA -0.228 4.119 4.340 0.013 0.000 0.299 109 L C 1.572 178.369 176.870 -0.121 0.000 1.261 109 L CA 0.811 55.679 54.840 0.047 0.000 0.866 109 L CB -0.282 41.807 42.059 0.051 0.000 1.113 109 L HN 0.656 nan 8.230 nan 0.000 0.514 110 Q N -0.795 118.910 119.800 -0.158 0.000 2.342 110 Q HA -0.203 4.145 4.340 0.013 0.000 0.196 110 Q C -0.516 175.134 176.000 -0.584 0.000 0.629 110 Q CA 1.023 56.628 55.803 -0.330 0.000 1.365 110 Q CB -0.882 27.639 28.738 -0.360 0.000 1.406 110 Q HN 0.622 nan 8.270 nan 0.000 0.840 111 H N 0.096 119.154 119.070 -0.020 0.000 2.492 111 H HA 0.259 4.823 4.556 0.013 0.000 0.345 111 H C 0.087 175.343 175.328 -0.119 0.000 1.136 111 H CA -0.410 55.585 56.048 -0.088 0.000 1.202 111 H CB 0.847 30.521 29.762 -0.147 0.000 1.524 111 H HN 0.247 nan 8.280 nan 0.000 0.506 112 H N 1.007 120.123 119.070 0.076 0.000 3.115 112 H HA 0.114 4.678 4.556 0.013 0.000 0.324 112 H C -0.375 174.929 175.328 -0.041 0.000 1.007 112 H CA 0.211 56.255 56.048 -0.007 0.000 1.385 112 H CB 0.223 29.975 29.762 -0.016 0.000 1.351 112 H HN 0.421 nan 8.280 nan 0.000 0.592 113 N N 1.992 120.701 118.700 0.015 0.000 2.591 113 N HA 0.278 5.026 4.740 0.013 0.000 0.263 113 N C -2.021 173.381 175.510 -0.181 0.000 1.308 113 N CA -0.894 52.103 53.050 -0.088 0.000 0.837 113 N CB 1.633 40.010 38.487 -0.183 0.000 1.548 113 N HN 0.507 nan 8.380 nan 0.000 0.493 114 L N 2.121 123.221 121.223 -0.206 0.000 2.276 114 L HA 0.525 4.872 4.340 0.013 0.000 0.286 114 L C -0.646 175.983 176.870 -0.401 0.000 1.024 114 L CA -0.357 54.317 54.840 -0.276 0.000 0.826 114 L CB 0.445 42.401 42.059 -0.171 0.000 1.211 114 L HN 0.510 nan 8.230 nan 0.000 0.422 115 L N 5.197 126.073 121.223 -0.579 0.000 2.281 115 L HA 0.412 4.760 4.340 0.013 0.000 0.285 115 L C -0.569 176.032 176.870 -0.448 0.000 1.074 115 L CA -0.528 53.905 54.840 -0.678 0.000 0.817 115 L CB 1.426 42.869 42.059 -1.026 0.000 1.168 115 L HN 0.254 nan 8.230 nan 0.000 0.434 116 V N 3.629 123.300 119.914 -0.405 0.000 2.394 116 V HA 0.162 4.290 4.120 0.013 0.000 0.282 116 V C -0.029 175.982 176.094 -0.139 0.000 1.031 116 V CA -0.616 61.477 62.300 -0.345 0.000 0.881 116 V CB 1.626 32.951 31.823 -0.830 0.000 0.982 116 V HN 0.824 nan 8.190 nan 0.000 0.451 117 c N 5.232 123.926 118.600 0.157 0.000 2.203 117 c HA 0.533 5.111 4.570 0.013 0.000 0.325 117 c C 0.862 174.963 174.090 0.017 0.000 1.156 117 c CA -0.371 55.986 56.329 0.047 0.000 1.597 117 c CB -0.265 42.139 42.510 -0.177 0.000 2.148 117 c HN 0.937 nan 8.230 nan 0.000 0.472 118 S N 5.193 120.935 115.700 0.070 0.000 2.411 118 S HA 0.561 5.038 4.470 0.013 0.000 0.294 118 S C -0.481 174.189 174.600 0.117 0.000 1.115 118 S CA -0.410 57.876 58.200 0.144 0.000 1.071 118 S CB 0.211 63.596 63.200 0.308 0.000 0.967 118 S HN 0.679 nan 8.310 nan 0.000 0.488 119 V N 5.816 125.799 119.914 0.115 0.000 2.357 119 V HA 0.635 4.763 4.120 0.013 0.000 0.284 119 V C 0.131 176.414 176.094 0.315 0.000 1.018 119 V CA -0.646 61.721 62.300 0.112 0.000 0.841 119 V CB 0.787 32.575 31.823 -0.058 0.000 0.991 119 V HN 0.954 nan 8.190 nan 0.000 0.437 120 S N 2.183 118.060 115.700 0.295 0.000 2.667 120 S HA 0.831 5.309 4.470 0.013 0.000 0.292 120 S C 0.750 175.535 174.600 0.307 0.000 1.126 120 S CA -0.159 58.224 58.200 0.305 0.000 0.881 120 S CB 1.765 65.064 63.200 0.165 0.000 1.132 120 S HN 2.056 nan 8.310 nan 0.000 0.492 121 G N 0.382 109.283 108.800 0.168 0.000 2.187 121 G HA2 -0.241 3.727 3.960 0.013 0.000 0.261 121 G HA3 -0.241 3.727 3.960 0.013 0.000 0.261 121 G C -0.154 174.868 174.900 0.204 0.000 1.000 121 G CA 0.754 45.932 45.100 0.130 0.000 0.718 121 G HN 1.424 nan 8.290 nan 0.000 0.519 122 F N -1.401 118.597 119.950 0.081 0.000 2.370 122 F HA 0.829 5.364 4.527 0.013 0.000 0.324 122 F C -0.119 175.860 175.800 0.297 0.000 1.116 122 F CA -2.503 55.511 58.000 0.023 0.000 1.123 122 F CB 0.908 39.707 39.000 -0.334 0.000 1.238 122 F HN 0.127 nan 8.300 nan 0.000 0.536 123 Y N 2.641 123.198 120.300 0.430 0.000 2.424 123 Y HA 0.386 4.944 4.550 0.012 0.000 0.323 123 Y C -2.841 173.374 175.900 0.524 0.000 1.174 123 Y CA -2.228 56.156 58.100 0.473 0.000 1.060 123 Y CB 2.141 40.830 38.460 0.381 0.000 1.314 123 Y HN 0.545 nan 8.280 nan 0.000 0.439 124 P HA 0.174 nan 4.420 nan 0.000 0.297 124 P C 0.454 177.522 177.300 -0.387 0.000 1.303 124 P CA 0.530 63.245 63.100 -0.643 0.000 0.753 124 P CB 1.076 32.526 31.700 -0.417 0.000 1.281 125 G N 0.140 108.385 108.800 -0.924 0.000 2.446 125 G HA2 -0.166 3.801 3.960 0.013 0.000 0.217 125 G HA3 -0.166 3.801 3.960 0.013 0.000 0.217 125 G C 0.517 175.220 174.900 -0.330 0.000 1.168 125 G CA 0.702 45.078 45.100 -1.207 0.000 0.771 125 G HN 0.708 nan 8.290 nan 0.000 0.551 126 S N -0.166 115.405 115.700 -0.215 0.000 2.546 126 S HA 0.446 4.923 4.470 0.013 0.000 0.290 126 S C -0.348 174.243 174.600 -0.016 0.000 1.290 126 S CA -0.184 57.952 58.200 -0.106 0.000 1.069 126 S CB 1.365 64.491 63.200 -0.122 0.000 0.846 126 S HN 0.467 nan 8.310 nan 0.000 0.495 127 I N 0.926 121.471 120.570 -0.042 0.000 2.800 127 I HA 0.353 4.531 4.170 0.013 0.000 0.294 127 I C -1.806 174.255 176.117 -0.094 0.000 1.538 127 I CA -0.478 60.770 61.300 -0.086 0.000 1.010 127 I CB 2.106 39.916 38.000 -0.316 0.000 1.381 127 I HN 0.722 nan 8.210 nan 0.000 0.462 128 E N 5.070 125.213 120.200 -0.094 0.000 2.199 128 E HA 0.622 4.980 4.350 0.013 0.000 0.265 128 E C -1.570 174.973 176.600 -0.094 0.000 0.882 128 E CA -0.675 55.682 56.400 -0.071 0.000 0.759 128 E CB 2.684 32.359 29.700 -0.043 0.000 1.148 128 E HN 0.275 nan 8.360 nan 0.000 0.412 129 V N 3.807 123.664 119.914 -0.096 0.000 2.407 129 V HA 0.474 4.602 4.120 0.013 0.000 0.291 129 V C -0.207 175.811 176.094 -0.127 0.000 1.018 129 V CA -0.756 61.462 62.300 -0.138 0.000 0.842 129 V CB 1.400 33.130 31.823 -0.156 0.000 0.996 129 V HN 0.587 nan 8.190 nan 0.000 0.426 130 R N 2.627 123.047 120.500 -0.134 0.000 2.778 130 R HA 0.559 4.907 4.340 0.013 0.000 0.277 130 R C -1.645 174.510 176.300 -0.242 0.000 0.977 130 R CA -0.610 55.401 56.100 -0.148 0.000 0.950 130 R CB 2.594 32.848 30.300 -0.076 0.000 1.165 130 R HN 0.626 nan 8.270 nan 0.000 0.474 131 W N 1.707 122.863 121.300 -0.239 0.000 2.573 131 W HA 0.458 5.126 4.660 0.012 0.000 0.326 131 W C -0.880 175.411 176.519 -0.381 0.000 1.049 131 W CA -0.337 56.936 57.345 -0.120 0.000 1.220 131 W CB 1.263 30.686 29.460 -0.062 0.000 1.373 131 W HN 0.347 nan 8.180 nan 0.000 0.507 132 F N 2.350 122.564 119.950 0.439 0.000 2.556 132 F HA 0.480 5.015 4.527 0.013 0.000 0.314 132 F C -0.060 175.928 175.800 0.312 0.000 1.106 132 F CA -1.235 56.931 58.000 0.277 0.000 0.911 132 F CB 2.052 41.144 39.000 0.153 0.000 1.190 132 F HN 0.094 nan 8.300 nan 0.000 0.448 133 R N 2.597 123.298 120.500 0.336 0.000 2.393 133 R HA 0.375 4.723 4.340 0.013 0.000 0.315 133 R C -0.435 175.899 176.300 0.055 0.000 0.952 133 R CA -0.415 55.758 56.100 0.121 0.000 0.842 133 R CB 0.472 30.837 30.300 0.108 0.000 1.163 133 R HN 0.761 nan 8.270 nan 0.000 0.450 134 N N 3.217 121.893 118.700 -0.041 0.000 2.714 134 N HA -0.212 4.536 4.740 0.013 0.000 0.252 134 N C 0.611 176.149 175.510 0.045 0.000 1.014 134 N CA 1.641 54.675 53.050 -0.027 0.000 0.735 134 N CB -1.054 37.402 38.487 -0.051 0.000 0.924 134 N HN 1.095 nan 8.380 nan 0.000 0.540 135 G N -1.719 107.144 108.800 0.106 0.000 2.220 135 G HA2 -0.352 3.616 3.960 0.013 0.000 0.269 135 G HA3 -0.352 3.616 3.960 0.013 0.000 0.269 135 G C -0.106 174.948 174.900 0.256 0.000 0.977 135 G CA 0.693 45.859 45.100 0.111 0.000 0.634 135 G HN 0.479 nan 8.290 nan 0.000 0.539 136 Q N 0.663 120.619 119.800 0.260 0.000 2.241 136 Q HA 0.466 4.814 4.340 0.013 0.000 0.254 136 Q C 0.192 176.370 176.000 0.297 0.000 0.917 136 Q CA -0.485 55.467 55.803 0.248 0.000 0.919 136 Q CB 1.621 30.434 28.738 0.126 0.000 1.237 136 Q HN 0.659 nan 8.270 nan 0.000 0.434 137 E N 1.504 121.809 120.200 0.176 0.000 2.360 137 E HA 0.009 4.366 4.350 0.013 0.000 0.269 137 E C -0.796 175.709 176.600 -0.159 0.000 1.022 137 E CA -0.130 56.054 56.400 -0.361 0.000 0.887 137 E CB 0.668 30.067 29.700 -0.502 0.000 0.990 137 E HN 0.323 nan 8.360 nan 0.000 0.426 138 E N 3.785 123.891 120.200 -0.157 0.000 2.073 138 E HA 0.130 4.488 4.350 0.013 0.000 0.269 138 E C -0.306 176.269 176.600 -0.042 0.000 0.917 138 E CA -0.153 56.228 56.400 -0.030 0.000 0.757 138 E CB 0.893 30.625 29.700 0.052 0.000 1.111 138 E HN 0.435 nan 8.360 nan 0.000 0.410 139 K N 2.015 122.389 120.400 -0.043 0.000 2.361 139 K HA 0.276 4.603 4.320 0.013 0.000 0.196 139 K C 0.279 176.866 176.600 -0.021 0.000 1.039 139 K CA 0.384 56.651 56.287 -0.034 0.000 1.001 139 K CB 0.514 32.993 32.500 -0.034 0.000 0.795 139 K HN 0.472 nan 8.250 nan 0.000 0.495 140 A N -0.177 122.628 122.820 -0.025 0.000 2.282 140 A HA 0.556 4.884 4.320 0.013 0.000 0.319 140 A C 0.766 178.319 177.584 -0.051 0.000 1.121 140 A CA 0.164 52.182 52.037 -0.031 0.000 0.836 140 A CB 0.505 19.489 19.000 -0.027 0.000 1.146 140 A HN 0.331 nan 8.150 nan 0.000 0.494 141 G N -0.658 108.107 108.800 -0.058 0.000 2.160 141 G HA2 -0.122 3.845 3.960 0.013 0.000 0.251 141 G HA3 -0.122 3.845 3.960 0.013 0.000 0.251 141 G C 0.048 174.885 174.900 -0.106 0.000 1.008 141 G CA 0.276 45.323 45.100 -0.089 0.000 0.724 141 G HN 1.361 nan 8.290 nan 0.000 0.514 142 V N 0.370 120.248 119.914 -0.060 0.000 2.407 142 V HA 0.576 4.704 4.120 0.013 0.000 0.278 142 V C 0.451 176.535 176.094 -0.016 0.000 1.037 142 V CA -0.655 61.629 62.300 -0.027 0.000 0.900 142 V CB 1.851 33.704 31.823 0.050 0.000 0.983 142 V HN 0.277 nan 8.190 nan 0.000 0.459 143 V N 4.139 124.043 119.914 -0.017 0.000 2.376 143 V HA 0.470 4.597 4.120 0.013 0.000 0.287 143 V C 0.010 176.115 176.094 0.018 0.000 1.015 143 V CA -0.190 62.103 62.300 -0.012 0.000 0.834 143 V CB 1.644 33.442 31.823 -0.041 0.000 1.001 143 V HN 0.854 nan 8.190 nan 0.000 0.428 144 S N 2.587 118.304 115.700 0.028 0.000 2.482 144 S HA 0.387 4.864 4.470 0.013 0.000 0.303 144 S C 1.240 175.863 174.600 0.038 0.000 1.091 144 S CA 0.158 58.384 58.200 0.043 0.000 1.057 144 S CB 1.774 65.003 63.200 0.049 0.000 1.031 144 S HN 0.973 nan 8.310 nan 0.000 0.485 145 T N 1.698 116.281 114.554 0.048 0.000 3.113 145 T HA 0.378 4.735 4.350 0.013 0.000 0.263 145 T C 1.217 175.950 174.700 0.054 0.000 1.143 145 T CA 0.581 62.709 62.100 0.047 0.000 1.090 145 T CB -1.083 67.818 68.868 0.056 0.000 0.922 145 T HN 1.638 nan 8.240 nan 0.000 0.521 146 G N 1.083 109.920 108.800 0.061 0.000 2.855 146 G HA2 -0.084 3.883 3.960 0.013 0.000 0.352 146 G HA3 -0.084 3.883 3.960 0.013 0.000 0.352 146 G C -0.637 174.323 174.900 0.100 0.000 1.415 146 G CA -0.476 44.663 45.100 0.066 0.000 0.871 146 G HN 0.726 nan 8.290 nan 0.000 0.543 147 L N -0.093 121.197 121.223 0.112 0.000 2.455 147 L HA 0.630 4.978 4.340 0.013 0.000 0.272 147 L C 0.432 177.404 176.870 0.169 0.000 1.174 147 L CA 0.152 55.093 54.840 0.168 0.000 0.869 147 L CB 0.447 42.583 42.059 0.129 0.000 1.130 147 L HN 0.453 nan 8.230 nan 0.000 0.474 148 I N 4.812 125.490 120.570 0.180 0.000 2.382 148 I HA 0.289 4.466 4.170 0.013 0.000 0.286 148 I C -0.256 175.855 176.117 -0.010 0.000 1.002 148 I CA -0.310 61.041 61.300 0.084 0.000 1.135 148 I CB 1.491 39.518 38.000 0.045 0.000 1.288 148 I HN 0.581 nan 8.210 nan 0.000 0.448 149 Q N 5.578 125.307 119.800 -0.119 0.000 2.314 149 Q HA 0.241 4.589 4.340 0.013 0.000 0.257 149 Q C 0.283 176.083 176.000 -0.333 0.000 0.975 149 Q CA -0.373 55.146 55.803 -0.472 0.000 0.933 149 Q CB 0.787 29.264 28.738 -0.436 0.000 1.195 149 Q HN 0.557 nan 8.270 nan 0.000 0.426 150 N N 3.126 121.610 118.700 -0.360 0.000 2.515 150 N HA 0.018 4.766 4.740 0.013 0.000 0.185 150 N C 0.671 176.068 175.510 -0.188 0.000 1.109 150 N CA 0.905 53.829 53.050 -0.210 0.000 0.903 150 N CB 0.431 38.824 38.487 -0.156 0.000 0.969 150 N HN 0.904 nan 8.380 nan 0.000 0.450 151 G N 2.054 110.696 108.800 -0.263 0.000 2.147 151 G HA2 -0.237 3.730 3.960 0.013 0.000 0.244 151 G HA3 -0.237 3.730 3.960 0.013 0.000 0.244 151 G C -0.164 174.653 174.900 -0.138 0.000 1.005 151 G CA 0.572 45.545 45.100 -0.212 0.000 0.713 151 G HN 0.538 nan 8.290 nan 0.000 0.515 152 D N -2.779 117.550 120.400 -0.117 0.000 2.651 152 D HA 0.225 4.872 4.640 0.013 0.000 0.280 152 D C 0.579 176.997 176.300 0.198 0.000 1.496 152 D CA -0.695 53.337 54.000 0.054 0.000 0.792 152 D CB -0.876 39.939 40.800 0.025 0.000 1.144 152 D HN 0.737 nan 8.370 nan 0.000 0.470 153 W N 0.750 121.961 121.300 -0.149 0.000 3.294 153 W HA -0.194 4.474 4.660 0.012 0.000 0.333 153 W C -0.204 176.290 176.519 -0.042 0.000 1.285 153 W CA 0.796 58.041 57.345 -0.167 0.000 0.650 153 W CB -2.515 26.777 29.460 -0.280 0.000 2.374 153 W HN 0.317 nan 8.180 nan 0.000 1.248 154 T N -3.262 111.311 114.554 0.032 0.000 2.868 154 T HA 0.817 5.174 4.350 0.013 0.000 0.306 154 T C -0.660 173.835 174.700 -0.340 0.000 1.224 154 T CA -0.973 61.158 62.100 0.051 0.000 1.012 154 T CB 2.310 71.197 68.868 0.031 0.000 1.221 154 T HN -0.050 nan 8.240 nan 0.000 0.499 155 F N 0.621 120.298 119.950 -0.456 0.000 2.639 155 F HA 0.797 5.332 4.527 0.012 0.000 0.339 155 F C 0.156 175.456 175.800 -0.835 0.000 1.071 155 F CA -0.708 56.847 58.000 -0.740 0.000 0.994 155 F CB 2.188 40.466 39.000 -1.204 0.000 1.341 155 F HN 0.954 nan 8.300 nan 0.000 0.498 156 Q N -0.441 119.208 119.800 -0.252 0.000 2.522 156 Q HA 0.693 5.041 4.340 0.013 0.000 0.285 156 Q C -1.724 174.427 176.000 0.251 0.000 0.982 156 Q CA -0.951 54.908 55.803 0.094 0.000 0.805 156 Q CB 2.582 31.368 28.738 0.080 0.000 1.457 156 Q HN 0.656 nan 8.270 nan 0.000 0.394 157 T N 0.740 115.491 114.554 0.328 0.000 2.942 157 T HA 0.606 4.963 4.350 0.013 0.000 0.327 157 T C -2.121 172.674 174.700 0.160 0.000 1.360 157 T CA -0.472 61.765 62.100 0.229 0.000 1.055 157 T CB 1.400 70.424 68.868 0.259 0.000 1.261 157 T HN 0.517 nan 8.240 nan 0.000 0.485 158 L N 3.409 124.699 121.223 0.112 0.000 2.381 158 L HA 0.779 5.127 4.340 0.013 0.000 0.274 158 L C -0.815 176.101 176.870 0.077 0.000 0.988 158 L CA -0.747 54.143 54.840 0.084 0.000 0.824 158 L CB 2.291 44.394 42.059 0.073 0.000 1.263 158 L HN 0.460 nan 8.230 nan 0.000 0.410 159 V N 3.894 123.867 119.914 0.098 0.000 2.409 159 V HA 0.491 4.618 4.120 0.013 0.000 0.290 159 V C -0.058 176.226 176.094 0.317 0.000 1.017 159 V CA -0.469 61.930 62.300 0.164 0.000 0.841 159 V CB 1.496 33.404 31.823 0.142 0.000 1.003 159 V HN 0.705 nan 8.190 nan 0.000 0.426 160 M N 5.144 124.828 119.600 0.140 0.000 2.318 160 M HA 0.594 5.082 4.480 0.013 0.000 0.347 160 M C -0.864 175.303 176.300 -0.222 0.000 1.175 160 M CA -0.625 54.660 55.300 -0.025 0.000 1.075 160 M CB 1.820 34.355 32.600 -0.109 0.000 1.614 160 M HN 0.483 nan 8.290 nan 0.000 0.456 161 L N 2.420 123.258 121.223 -0.643 0.000 2.341 161 L HA 0.417 4.765 4.340 0.013 0.000 0.278 161 L C -0.802 175.729 176.870 -0.566 0.000 1.005 161 L CA -0.066 54.294 54.840 -0.800 0.000 0.818 161 L CB 1.572 42.679 42.059 -1.586 0.000 1.259 161 L HN 0.611 nan 8.230 nan 0.000 0.418 162 E N 3.277 123.259 120.200 -0.363 0.000 2.180 162 E HA 0.432 4.789 4.350 0.013 0.000 0.283 162 E C -0.584 175.857 176.600 -0.265 0.000 1.061 162 E CA -0.135 56.108 56.400 -0.261 0.000 0.861 162 E CB 0.726 30.323 29.700 -0.170 0.000 1.056 162 E HN 0.726 nan 8.360 nan 0.000 0.407 163 T N -1.458 112.932 114.554 -0.272 0.000 2.883 163 T HA 0.558 4.915 4.350 0.013 0.000 0.296 163 T C -0.509 174.131 174.700 -0.100 0.000 1.117 163 T CA -0.828 61.133 62.100 -0.232 0.000 1.006 163 T CB 1.497 70.067 68.868 -0.496 0.000 1.191 163 T HN 0.100 nan 8.240 nan 0.000 0.508 164 V N 2.434 122.339 119.914 -0.015 0.000 2.454 164 V HA 0.375 4.503 4.120 0.013 0.000 0.267 164 V C -2.709 173.435 176.094 0.082 0.000 0.993 164 V CA -1.688 60.627 62.300 0.026 0.000 0.836 164 V CB 1.029 32.873 31.823 0.034 0.000 1.055 164 V HN 0.799 nan 8.190 nan 0.000 0.452 165 P HA 0.253 nan 4.420 nan 0.000 0.264 165 P C -0.158 177.252 177.300 0.183 0.000 1.229 165 P CA 0.071 63.343 63.100 0.287 0.000 0.780 165 P CB 0.315 32.273 31.700 0.430 0.000 0.808 166 R N 2.004 122.596 120.500 0.153 0.000 2.404 166 R HA 0.398 4.745 4.340 0.013 0.000 0.291 166 R C 0.623 176.964 176.300 0.069 0.000 1.025 166 R CA -0.462 55.682 56.100 0.074 0.000 0.991 166 R CB 0.765 31.091 30.300 0.043 0.000 1.053 166 R HN 0.349 nan 8.270 nan 0.000 0.479 167 S N 1.489 117.210 115.700 0.035 0.000 2.558 167 S HA 0.221 4.698 4.470 0.013 0.000 0.288 167 S C 0.428 175.019 174.600 -0.015 0.000 1.318 167 S CA 0.871 59.076 58.200 0.008 0.000 1.056 167 S CB 0.266 63.465 63.200 -0.002 0.000 0.853 167 S HN 0.869 nan 8.310 nan 0.000 0.505 168 G N 3.187 111.960 108.800 -0.044 0.000 2.385 168 G HA2 -0.173 3.794 3.960 0.013 0.000 0.294 168 G HA3 -0.173 3.794 3.960 0.013 0.000 0.294 168 G C -0.407 174.451 174.900 -0.069 0.000 1.070 168 G CA 0.412 45.477 45.100 -0.059 0.000 1.172 168 G HN 0.803 nan 8.290 nan 0.000 0.516 169 E N -0.915 119.223 120.200 -0.104 0.000 2.311 169 E HA 0.441 4.798 4.350 0.013 0.000 0.281 169 E C -0.545 175.886 176.600 -0.282 0.000 0.905 169 E CA -0.834 55.451 56.400 -0.191 0.000 0.778 169 E CB 2.377 31.989 29.700 -0.147 0.000 1.240 169 E HN 0.245 nan 8.360 nan 0.000 0.410 170 V N 4.236 123.967 119.914 -0.305 0.000 2.347 170 V HA 0.348 4.475 4.120 0.013 0.000 0.280 170 V C -1.000 174.966 176.094 -0.214 0.000 1.021 170 V CA -0.651 61.536 62.300 -0.188 0.000 0.847 170 V CB 0.341 32.113 31.823 -0.084 0.000 0.990 170 V HN 0.556 nan 8.190 nan 0.000 0.444 171 Y N 2.282 122.757 120.300 0.292 0.000 2.328 171 Y HA 0.618 5.175 4.550 0.013 0.000 0.337 171 Y C 0.775 176.970 175.900 0.492 0.000 1.008 171 Y CA -0.479 57.893 58.100 0.453 0.000 1.129 171 Y CB 1.969 40.771 38.460 0.569 0.000 1.185 171 Y HN 0.569 nan 8.280 nan 0.000 0.476 172 T N 2.514 117.447 114.554 0.631 0.000 2.848 172 T HA 0.290 4.648 4.350 0.013 0.000 0.285 172 T C -1.132 173.687 174.700 0.198 0.000 0.995 172 T CA -0.590 61.732 62.100 0.370 0.000 0.970 172 T CB 1.118 70.102 68.868 0.193 0.000 0.976 172 T HN 0.727 nan 8.240 nan 0.000 0.441 173 c N 4.099 122.589 118.600 -0.183 0.000 2.273 173 c HA 0.575 5.152 4.570 0.013 0.000 0.328 173 c C 0.035 173.997 174.090 -0.213 0.000 1.275 173 c CA -0.371 55.599 56.329 -0.598 0.000 1.704 173 c CB -0.266 41.735 42.510 -0.849 0.000 2.326 173 c HN 0.933 nan 8.230 nan 0.000 0.517 174 Q N 4.777 124.519 119.800 -0.095 0.000 2.322 174 Q HA 0.640 4.987 4.340 0.013 0.000 0.265 174 Q C -1.596 174.363 176.000 -0.068 0.000 0.985 174 Q CA -0.376 55.417 55.803 -0.017 0.000 0.849 174 Q CB 1.644 30.468 28.738 0.144 0.000 1.274 174 Q HN 0.686 nan 8.270 nan 0.000 0.449 175 V N 4.281 124.142 119.914 -0.088 0.000 2.409 175 V HA 0.374 4.501 4.120 0.013 0.000 0.291 175 V C -0.655 175.397 176.094 -0.071 0.000 1.020 175 V CA -0.618 61.616 62.300 -0.110 0.000 0.848 175 V CB 1.711 33.441 31.823 -0.155 0.000 0.990 175 V HN 0.800 nan 8.190 nan 0.000 0.430 176 E N 4.173 124.337 120.200 -0.060 0.000 2.158 176 E HA 0.527 4.885 4.350 0.013 0.000 0.271 176 E C -1.053 175.540 176.600 -0.011 0.000 0.911 176 E CA -0.517 55.865 56.400 -0.031 0.000 0.767 176 E CB 1.997 31.681 29.700 -0.026 0.000 1.120 176 E HN 0.731 nan 8.360 nan 0.000 0.405 177 H N 3.031 122.032 119.070 -0.116 0.000 3.046 177 H HA 0.172 4.735 4.556 0.013 0.000 0.363 177 H C -2.261 173.031 175.328 -0.059 0.000 1.203 177 H CA -2.008 53.968 56.048 -0.121 0.000 1.169 177 H CB 2.381 32.039 29.762 -0.173 0.000 1.851 177 H HN 0.201 nan 8.280 nan 0.000 0.546 178 P HA -0.174 nan 4.420 nan 0.000 0.217 178 P C 1.273 178.490 177.300 -0.138 0.000 1.148 178 P CA 1.980 64.878 63.100 -0.337 0.000 0.828 178 P CB 0.092 31.548 31.700 -0.406 0.000 0.783 179 S N -1.629 114.063 115.700 -0.014 0.000 2.603 179 S HA 0.059 4.537 4.470 0.013 0.000 0.229 179 S C 0.715 175.384 174.600 0.115 0.000 0.972 179 S CA 0.224 58.519 58.200 0.159 0.000 0.935 179 S CB -1.287 62.123 63.200 0.350 0.000 0.769 179 S HN 0.105 nan 8.310 nan 0.000 0.536 180 V N -2.760 117.200 119.914 0.076 0.000 2.789 180 V HA 0.566 4.693 4.120 0.013 0.000 0.311 180 V C 0.735 176.837 176.094 0.015 0.000 1.073 180 V CA -0.611 61.717 62.300 0.046 0.000 0.921 180 V CB 1.259 33.111 31.823 0.047 0.000 1.009 180 V HN 0.097 nan 8.190 nan 0.000 0.426 181 T N 2.423 116.983 114.554 0.009 0.000 2.737 181 T HA 0.027 4.384 4.350 0.013 0.000 0.265 181 T C 0.852 175.549 174.700 -0.006 0.000 1.038 181 T CA 1.756 63.856 62.100 -0.001 0.000 1.144 181 T CB -0.223 68.645 68.868 0.001 0.000 0.866 181 T HN 1.105 nan 8.240 nan 0.000 0.434 182 S N 1.327 117.023 115.700 -0.006 0.000 2.532 182 S HA 0.605 5.082 4.470 0.013 0.000 0.301 182 S C -3.178 171.412 174.600 -0.016 0.000 1.083 182 S CA -1.954 56.238 58.200 -0.014 0.000 1.025 182 S CB 1.513 64.703 63.200 -0.017 0.000 1.056 182 S HN -0.068 nan 8.310 nan 0.000 0.494 183 P HA 0.161 nan 4.420 nan 0.000 0.264 183 P C -0.671 176.607 177.300 -0.037 0.000 1.193 183 P CA -0.052 63.029 63.100 -0.030 0.000 0.763 183 P CB 0.203 31.880 31.700 -0.038 0.000 0.810 184 L N 2.808 124.008 121.223 -0.039 0.000 2.417 184 L HA 0.451 4.799 4.340 0.013 0.000 0.268 184 L C 1.001 177.838 176.870 -0.054 0.000 1.158 184 L CA 0.109 54.925 54.840 -0.040 0.000 0.819 184 L CB 0.611 42.644 42.059 -0.044 0.000 1.112 184 L HN 0.475 nan 8.230 nan 0.000 0.458 185 T N -0.326 114.201 114.554 -0.046 0.000 2.933 185 T HA 0.712 5.069 4.350 0.013 0.000 0.305 185 T C -0.845 173.843 174.700 -0.020 0.000 1.092 185 T CA -0.717 61.353 62.100 -0.050 0.000 1.008 185 T CB 1.906 70.735 68.868 -0.064 0.000 1.102 185 T HN 0.197 nan 8.240 nan 0.000 0.469 186 V N 2.077 121.987 119.914 -0.007 0.000 2.760 186 V HA 0.558 4.686 4.120 0.013 0.000 0.309 186 V C -0.521 175.637 176.094 0.106 0.000 1.077 186 V CA -0.846 61.482 62.300 0.047 0.000 0.910 186 V CB 1.958 33.813 31.823 0.054 0.000 1.008 186 V HN 1.018 nan 8.190 nan 0.000 0.424 187 E N 2.437 122.721 120.200 0.141 0.000 2.207 187 E HA 0.449 4.806 4.350 0.013 0.000 0.270 187 E C -1.682 175.089 176.600 0.285 0.000 0.927 187 E CA -0.641 55.880 56.400 0.202 0.000 0.799 187 E CB 2.800 32.564 29.700 0.105 0.000 1.172 187 E HN 0.645 nan 8.360 nan 0.000 0.404 188 W N 4.612 126.058 121.300 0.244 0.000 2.715 188 W HA 0.267 4.934 4.660 0.013 0.000 0.331 188 W C -0.972 175.703 176.519 0.259 0.000 1.031 188 W CA -0.700 56.793 57.345 0.247 0.000 1.237 188 W CB 0.898 30.535 29.460 0.294 0.000 1.378 188 W HN 0.372 nan 8.180 nan 0.000 0.454 189 R N 4.930 124.990 120.500 -0.734 0.000 2.514 189 R HA 0.874 5.221 4.340 0.013 0.000 0.301 189 R C -0.478 175.160 176.300 -1.103 0.000 0.962 189 R CA -0.522 55.203 56.100 -0.624 0.000 0.882 189 R CB 0.852 30.956 30.300 -0.327 0.000 1.143 189 R HN 0.504 nan 8.270 nan 0.000 0.452 190 A N 0.000 122.399 122.820 -0.701 0.000 2.254 190 A HA 0.000 4.328 4.320 0.013 0.000 0.244 190 A CA 0.000 51.765 52.037 -0.453 0.000 0.836 190 A CB 0.000 19.041 19.000 0.068 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486