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 2b9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPKRIVYNIS SDFQLKSLLG EGAYGVVCSA THKPTGEIVA IKKIEPFDKP DATA SEQUENCE LFALRTLREI KILKHFKHEN IITIFNIQRP DSFENFNEVY IIQELMQTDL DATA SEQUENCE HRVISTQMLS DDHIQYFIYQ TLRAVKVLHG SNVIHRDLKP SNLLINSNCD DATA SEQUENCE LKVCDFGLAR IIDXXXXXXX XXXXXXXXXV EFVATRWYRA PEVMLTSAKY DATA SEQUENCE SRAMDVWSCG CILAELFLRR PIFPGRDYRH QLLLIFGIIG TPHSDNDLRC DATA SEQUENCE IESPRAREYI KSLPMYPAAP LEKMFPRVNP KGIDLLQRML VFDPAKRITA DATA SEQUENCE KEALEHPYLQ TYHDPNDEPE GEPIPPSFFE FDHYKEALTT KDLKKLIWNE DATA SEQUENCE IFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 P HA 0.001 nan 4.420 nan 0.000 0.248 2 P C 0.512 177.824 177.300 0.021 0.000 1.127 2 P CA 0.871 63.980 63.100 0.015 0.000 0.801 2 P CB 0.291 32.002 31.700 0.019 0.000 0.732 3 K N 4.204 124.615 120.400 0.018 0.000 2.281 3 K HA -0.216 4.101 4.320 -0.005 0.000 0.203 3 K C 1.752 178.370 176.600 0.030 0.000 1.046 3 K CA 1.959 58.259 56.287 0.021 0.000 0.938 3 K CB -0.857 31.652 32.500 0.016 0.000 0.737 3 K HN 0.729 nan 8.250 nan 0.000 0.458 4 R N -0.321 120.196 120.500 0.029 0.000 2.235 4 R HA 0.063 4.400 4.340 -0.005 0.000 0.213 4 R C 0.420 176.750 176.300 0.050 0.000 1.059 4 R CA 0.257 56.376 56.100 0.032 0.000 0.997 4 R CB -0.320 29.994 30.300 0.024 0.000 0.884 4 R HN 0.268 nan 8.270 nan 0.000 0.462 5 I N 3.050 123.660 120.570 0.067 0.000 2.436 5 I HA 0.113 4.280 4.170 -0.005 0.000 0.289 5 I C -0.318 175.895 176.117 0.161 0.000 1.083 5 I CA -0.514 60.859 61.300 0.121 0.000 1.372 5 I CB 1.245 39.324 38.000 0.131 0.000 1.408 5 I HN -0.084 nan 8.210 nan 0.000 0.516 6 V N 8.289 128.315 119.914 0.188 0.000 2.487 6 V HA 0.357 4.474 4.120 -0.005 0.000 0.298 6 V C -0.846 175.429 176.094 0.302 0.000 1.028 6 V CA -0.770 61.648 62.300 0.197 0.000 0.860 6 V CB 1.875 33.759 31.823 0.103 0.000 0.991 6 V HN 0.373 nan 8.190 nan 0.000 0.427 7 Y N 2.324 122.654 120.300 0.050 0.000 2.328 7 Y HA 0.389 4.936 4.550 -0.005 0.000 0.336 7 Y C 0.766 176.603 175.900 -0.106 0.000 0.960 7 Y CA -1.285 56.844 58.100 0.048 0.000 1.134 7 Y CB 1.538 39.983 38.460 -0.025 0.000 1.166 7 Y HN 0.623 nan 8.280 nan 0.000 0.464 8 N N 5.717 124.385 118.700 -0.054 0.000 3.124 8 N HA 0.291 5.028 4.740 -0.005 0.000 0.284 8 N C -0.671 174.632 175.510 -0.346 0.000 1.209 8 N CA -0.124 52.873 53.050 -0.087 0.000 1.149 8 N CB 0.092 38.628 38.487 0.081 0.000 1.434 8 N HN 0.539 nan 8.380 nan 0.000 0.529 9 I N -3.446 116.959 120.570 -0.275 0.000 3.239 9 I HA 0.512 4.679 4.170 -0.005 0.000 0.314 9 I C 0.271 176.405 176.117 0.028 0.000 1.126 9 I CA -1.234 59.936 61.300 -0.217 0.000 0.973 9 I CB 1.546 39.366 38.000 -0.299 0.000 1.252 9 I HN -0.078 nan 8.210 nan 0.000 0.463 10 S N 1.255 117.044 115.700 0.147 0.000 2.558 10 S HA -0.016 4.451 4.470 -0.005 0.000 0.293 10 S C 1.321 175.998 174.600 0.127 0.000 1.292 10 S CA 0.263 58.546 58.200 0.139 0.000 1.063 10 S CB 0.335 63.618 63.200 0.138 0.000 0.831 10 S HN 0.867 nan 8.310 nan 0.000 0.499 11 S N 2.869 118.593 115.700 0.041 0.000 2.507 11 S HA -0.074 4.393 4.470 -0.005 0.000 0.235 11 S C 1.001 175.577 174.600 -0.040 0.000 0.988 11 S CA 0.806 59.016 58.200 0.016 0.000 0.944 11 S CB -0.278 62.920 63.200 -0.003 0.000 0.762 11 S HN 0.788 nan 8.310 nan 0.000 0.526 12 D N 0.830 121.156 120.400 -0.123 0.000 2.264 12 D HA 0.117 4.754 4.640 -0.005 0.000 0.208 12 D C -0.181 175.910 176.300 -0.349 0.000 0.966 12 D CA 0.577 54.393 54.000 -0.306 0.000 0.864 12 D CB -0.192 40.329 40.800 -0.466 0.000 0.933 12 D HN 0.409 nan 8.370 nan 0.000 0.499 13 F N 0.225 120.165 119.950 -0.016 0.000 2.379 13 F HA 0.382 4.906 4.527 -0.005 0.000 0.332 13 F C 0.660 176.440 175.800 -0.033 0.000 1.096 13 F CA -0.774 57.227 58.000 0.001 0.000 1.105 13 F CB 1.143 40.154 39.000 0.019 0.000 1.189 13 F HN -0.392 nan 8.300 nan 0.000 0.515 14 Q N 2.913 122.820 119.800 0.177 0.000 2.337 14 Q HA 0.448 4.785 4.340 -0.005 0.000 0.264 14 Q C -1.294 174.723 176.000 0.029 0.000 1.007 14 Q CA -0.342 55.500 55.803 0.065 0.000 0.727 14 Q CB 1.101 29.856 28.738 0.029 0.000 1.256 14 Q HN 0.617 nan 8.270 nan 0.000 0.467 15 L N 3.506 124.707 121.223 -0.037 0.000 2.525 15 L HA 0.046 4.383 4.340 -0.005 0.000 0.278 15 L C 1.177 178.008 176.870 -0.065 0.000 1.218 15 L CA 0.471 55.241 54.840 -0.117 0.000 0.878 15 L CB 0.473 42.419 42.059 -0.188 0.000 1.127 15 L HN 0.745 nan 8.230 nan 0.000 0.492 16 K N 1.275 121.635 120.400 -0.067 0.000 2.290 16 K HA 0.170 4.487 4.320 -0.005 0.000 0.225 16 K C 0.112 176.688 176.600 -0.041 0.000 1.060 16 K CA 0.477 56.743 56.287 -0.035 0.000 0.903 16 K CB 0.642 33.133 32.500 -0.016 0.000 1.158 16 K HN 0.738 nan 8.250 nan 0.000 0.460 17 S N 0.449 116.120 115.700 -0.048 0.000 2.564 17 S HA 0.372 4.839 4.470 -0.005 0.000 0.274 17 S C -1.143 173.431 174.600 -0.042 0.000 1.124 17 S CA -1.076 57.102 58.200 -0.038 0.000 0.869 17 S CB 1.573 64.761 63.200 -0.020 0.000 1.105 17 S HN 0.185 nan 8.310 nan 0.000 0.472 18 L N 2.649 123.856 121.223 -0.026 0.000 2.433 18 L HA 0.413 4.750 4.340 -0.005 0.000 0.275 18 L C 0.222 177.087 176.870 -0.008 0.000 1.128 18 L CA 0.018 54.852 54.840 -0.011 0.000 0.875 18 L CB -0.409 41.653 42.059 0.005 0.000 1.171 18 L HN 0.896 nan 8.230 nan 0.000 0.463 19 L N 4.689 125.906 121.223 -0.009 0.000 2.470 19 L HA 0.469 4.806 4.340 -0.005 0.000 0.219 19 L C 0.941 177.803 176.870 -0.012 0.000 1.071 19 L CA 0.306 55.139 54.840 -0.012 0.000 0.850 19 L CB -0.113 41.935 42.059 -0.018 0.000 1.040 19 L HN 0.787 nan 8.230 nan 0.000 0.475 20 G N 0.370 109.166 108.800 -0.006 0.000 2.768 20 G HA2 0.455 4.412 3.960 -0.005 0.000 0.297 20 G HA3 0.455 4.412 3.960 -0.005 0.000 0.297 20 G C -1.878 173.018 174.900 -0.008 0.000 1.430 20 G CA -0.231 44.860 45.100 -0.015 0.000 1.030 20 G HN -0.074 nan 8.290 nan 0.000 0.553 21 E N 0.904 121.096 120.200 -0.013 0.000 2.260 21 E HA 0.676 5.023 4.350 -0.005 0.000 0.266 21 E C -0.075 176.517 176.600 -0.013 0.000 0.887 21 E CA -0.731 55.664 56.400 -0.008 0.000 0.777 21 E CB 1.818 31.520 29.700 0.004 0.000 1.205 21 E HN 0.900 nan 8.360 nan 0.000 0.414 22 G N 1.439 110.232 108.800 -0.011 0.000 2.727 22 G HA2 0.533 4.490 3.960 -0.005 0.000 0.289 22 G HA3 0.533 4.490 3.960 -0.005 0.000 0.289 22 G C 0.206 175.133 174.900 0.044 0.000 1.418 22 G CA -0.106 44.998 45.100 0.007 0.000 0.818 22 G HN 0.528 nan 8.290 nan 0.000 0.486 23 A N -1.120 121.760 122.820 0.099 0.000 2.015 23 A HA 0.058 4.375 4.320 -0.005 0.000 0.219 23 A C 1.803 179.590 177.584 0.339 0.000 1.163 23 A CA 2.128 54.282 52.037 0.196 0.000 0.646 23 A CB -0.488 18.660 19.000 0.246 0.000 0.806 23 A HN 0.879 nan 8.150 nan 0.000 0.448 24 Y N -0.442 119.904 120.300 0.075 0.000 2.314 24 Y HA 0.424 4.971 4.550 -0.005 0.000 0.294 24 Y C 1.139 177.012 175.900 -0.044 0.000 1.139 24 Y CA 0.536 58.645 58.100 0.014 0.000 1.162 24 Y CB -0.337 37.858 38.460 -0.441 0.000 1.121 24 Y HN 0.232 nan 8.280 nan 0.000 0.529 25 G N 0.236 108.931 108.800 -0.174 0.000 2.533 25 G HA2 0.564 4.521 3.960 -0.005 0.000 0.304 25 G HA3 0.564 4.521 3.960 -0.005 0.000 0.304 25 G C -2.104 172.705 174.900 -0.152 0.000 1.263 25 G CA -0.562 44.344 45.100 -0.323 0.000 0.964 25 G HN 0.007 nan 8.290 nan 0.000 0.479 26 V N 0.625 120.446 119.914 -0.155 0.000 2.577 26 V HA 0.562 4.679 4.120 -0.005 0.000 0.303 26 V C -0.541 175.569 176.094 0.026 0.000 1.042 26 V CA -0.645 61.628 62.300 -0.045 0.000 0.872 26 V CB 1.687 33.491 31.823 -0.032 0.000 0.998 26 V HN 0.608 nan 8.190 nan 0.000 0.423 27 V N 3.399 123.342 119.914 0.049 0.000 2.540 27 V HA 0.653 4.770 4.120 -0.005 0.000 0.302 27 V C -0.357 175.768 176.094 0.051 0.000 1.035 27 V CA -0.347 61.990 62.300 0.061 0.000 0.873 27 V CB 1.860 33.682 31.823 -0.001 0.000 0.992 27 V HN 1.007 nan 8.190 nan 0.000 0.428 28 C N 2.317 121.630 119.300 0.023 0.000 2.898 28 C HA 0.740 5.197 4.460 -0.005 0.000 0.304 28 C C 0.411 175.344 174.990 -0.096 0.000 1.237 28 C CA -0.838 58.131 59.018 -0.080 0.000 1.529 28 C CB 2.308 29.896 27.740 -0.253 0.000 2.021 28 C HN 0.965 nan 8.230 nan 0.000 0.474 29 S N 1.201 116.853 115.700 -0.080 0.000 2.610 29 S HA 0.882 5.349 4.470 -0.005 0.000 0.273 29 S C -0.486 174.070 174.600 -0.074 0.000 1.274 29 S CA -0.287 57.883 58.200 -0.050 0.000 1.023 29 S CB 1.432 64.620 63.200 -0.019 0.000 0.962 29 S HN 1.556 nan 8.310 nan 0.000 0.523 30 A N 1.202 124.007 122.820 -0.024 0.000 2.604 30 A HA 0.698 5.015 4.320 -0.005 0.000 0.295 30 A C -0.514 177.147 177.584 0.129 0.000 1.067 30 A CA -0.873 51.168 52.037 0.007 0.000 0.683 30 A CB 1.229 20.187 19.000 -0.070 0.000 1.281 30 A HN 0.739 nan 8.150 nan 0.000 0.407 31 T N 1.384 116.029 114.554 0.152 0.000 2.767 31 T HA 0.387 4.734 4.350 -0.005 0.000 0.284 31 T C -0.413 174.434 174.700 0.244 0.000 0.973 31 T CA 0.171 62.375 62.100 0.172 0.000 0.996 31 T CB 0.321 69.238 68.868 0.081 0.000 0.927 31 T HN 0.660 nan 8.240 nan 0.000 0.456 32 H N 3.293 122.445 119.070 0.136 0.000 3.008 32 H HA 0.263 4.816 4.556 -0.005 0.000 0.268 32 H C 1.269 176.530 175.328 -0.112 0.000 1.323 32 H CA -0.147 55.848 56.048 -0.088 0.000 1.401 32 H CB 0.087 29.810 29.762 -0.065 0.000 1.556 32 H HN 0.584 nan 8.280 nan 0.000 0.502 33 K N 3.858 124.074 120.400 -0.307 0.000 2.049 33 K HA -0.215 4.102 4.320 -0.005 0.000 0.219 33 K C -0.705 175.722 176.600 -0.288 0.000 1.056 33 K CA 2.327 58.464 56.287 -0.249 0.000 0.946 33 K CB -1.024 31.343 32.500 -0.222 0.000 0.723 33 K HN 0.529 nan 8.250 nan 0.000 0.453 34 P HA -0.175 nan 4.420 nan 0.000 0.217 34 P C 1.121 178.331 177.300 -0.150 0.000 1.148 34 P CA 1.793 64.698 63.100 -0.326 0.000 0.828 34 P CB -0.012 31.437 31.700 -0.420 0.000 0.783 35 T N -7.308 107.208 114.554 -0.064 0.000 2.969 35 T HA 0.395 4.742 4.350 -0.005 0.000 0.250 35 T C 1.617 176.344 174.700 0.045 0.000 1.021 35 T CA 0.564 62.706 62.100 0.070 0.000 1.003 35 T CB -0.161 68.831 68.868 0.205 0.000 1.040 35 T HN 0.183 nan 8.240 nan 0.000 0.492 36 G N 1.510 110.332 108.800 0.036 0.000 2.176 36 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.253 36 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.253 36 G C -0.130 174.813 174.900 0.072 0.000 0.979 36 G CA 0.246 45.366 45.100 0.034 0.000 0.641 36 G HN 0.859 nan 8.290 nan 0.000 0.530 37 E N 0.410 120.677 120.200 0.112 0.000 2.384 37 E HA 0.434 4.781 4.350 -0.005 0.000 0.266 37 E C 0.396 177.087 176.600 0.152 0.000 1.012 37 E CA -0.447 56.019 56.400 0.110 0.000 0.901 37 E CB 0.211 29.956 29.700 0.076 0.000 0.967 37 E HN 0.389 nan 8.360 nan 0.000 0.435 38 I N 5.884 126.533 120.570 0.131 0.000 2.321 38 I HA 0.219 4.386 4.170 -0.005 0.000 0.291 38 I C 0.152 176.364 176.117 0.157 0.000 0.998 38 I CA -0.777 60.603 61.300 0.132 0.000 1.227 38 I CB 1.050 39.102 38.000 0.086 0.000 1.368 38 I HN 0.335 nan 8.210 nan 0.000 0.466 39 V N 3.014 123.030 119.914 0.171 0.000 3.204 39 V HA 0.956 5.073 4.120 -0.005 0.000 0.316 39 V C -0.138 175.989 176.094 0.056 0.000 1.160 39 V CA -0.803 61.596 62.300 0.165 0.000 1.044 39 V CB 1.786 33.759 31.823 0.250 0.000 1.136 39 V HN 0.739 nan 8.190 nan 0.000 0.455 40 A N 1.426 124.251 122.820 0.008 0.000 2.330 40 A HA 0.899 5.216 4.320 -0.005 0.000 0.327 40 A C -0.657 176.901 177.584 -0.044 0.000 1.155 40 A CA -0.692 51.326 52.037 -0.032 0.000 0.803 40 A CB 0.620 19.590 19.000 -0.049 0.000 1.208 40 A HN 0.865 nan 8.150 nan 0.000 0.477 41 I N 1.855 122.408 120.570 -0.028 0.000 2.447 41 I HA 0.331 4.498 4.170 -0.005 0.000 0.287 41 I C -0.165 176.043 176.117 0.152 0.000 1.023 41 I CA -0.460 60.864 61.300 0.040 0.000 1.083 41 I CB 2.103 40.126 38.000 0.038 0.000 1.245 41 I HN 0.697 nan 8.210 nan 0.000 0.434 42 K N 7.119 127.561 120.400 0.069 0.000 2.263 42 K HA 0.352 4.669 4.320 -0.005 0.000 0.272 42 K C -0.573 175.942 176.600 -0.140 0.000 1.033 42 K CA -0.643 55.638 56.287 -0.010 0.000 0.884 42 K CB 1.199 33.655 32.500 -0.073 0.000 1.107 42 K HN 0.506 nan 8.250 nan 0.000 0.460 43 K N 5.308 125.549 120.400 -0.266 0.000 2.172 43 K HA 0.362 4.679 4.320 -0.005 0.000 0.276 43 K C -1.021 175.221 176.600 -0.596 0.000 1.013 43 K CA -0.487 55.403 56.287 -0.662 0.000 0.913 43 K CB 0.702 32.626 32.500 -0.959 0.000 1.055 43 K HN 0.566 nan 8.250 nan 0.000 0.461 44 I N 3.008 123.169 120.570 -0.680 0.000 2.619 44 I HA 0.165 4.332 4.170 -0.005 0.000 0.292 44 I C -0.814 174.966 176.117 -0.562 0.000 1.100 44 I CA -0.632 60.299 61.300 -0.616 0.000 1.043 44 I CB 2.390 40.003 38.000 -0.646 0.000 1.239 44 I HN 0.631 nan 8.210 nan 0.000 0.420 45 E N 6.983 126.910 120.200 -0.455 0.000 2.261 45 E HA 0.203 4.550 4.350 -0.005 0.000 0.239 45 E C -1.799 174.495 176.600 -0.511 0.000 0.991 45 E CA -1.465 54.657 56.400 -0.462 0.000 0.847 45 E CB 1.024 30.506 29.700 -0.363 0.000 1.223 45 E HN 0.378 nan 8.360 nan 0.000 0.446 46 P HA -0.053 nan 4.420 nan 0.000 0.236 46 P C 0.204 177.070 177.300 -0.724 0.000 1.177 46 P CA 0.581 63.246 63.100 -0.725 0.000 0.773 46 P CB 0.154 31.265 31.700 -0.982 0.000 0.878 47 F N -0.074 119.734 119.950 -0.237 0.000 2.639 47 F HA 0.235 4.759 4.527 -0.005 0.000 0.300 47 F C 1.512 177.191 175.800 -0.202 0.000 1.109 47 F CA -0.382 57.491 58.000 -0.211 0.000 1.335 47 F CB -0.454 38.390 39.000 -0.261 0.000 1.014 47 F HN -0.165 nan 8.300 nan 0.000 0.537 48 D N -0.036 120.262 120.400 -0.170 0.000 2.271 48 D HA 0.035 4.672 4.640 -0.005 0.000 0.206 48 D C 0.697 176.930 176.300 -0.111 0.000 0.967 48 D CA 0.981 54.877 54.000 -0.174 0.000 0.867 48 D CB 0.506 41.123 40.800 -0.304 0.000 0.960 48 D HN 0.012 nan 8.370 nan 0.000 0.509 49 K N -0.116 120.238 120.400 -0.077 0.000 2.553 49 K HA 0.246 4.563 4.320 -0.005 0.000 0.250 49 K C -2.084 174.593 176.600 0.129 0.000 0.953 49 K CA -1.875 54.440 56.287 0.046 0.000 0.800 49 K CB 2.744 35.307 32.500 0.104 0.000 1.243 49 K HN -0.347 nan 8.250 nan 0.000 0.435 50 P HA -0.257 nan 4.420 nan 0.000 0.219 50 P C 1.414 178.772 177.300 0.096 0.000 1.158 50 P CA 1.002 64.152 63.100 0.084 0.000 0.895 50 P CB 0.288 32.017 31.700 0.049 0.000 0.792 51 L N -1.889 119.385 121.223 0.084 0.000 2.051 51 L HA -0.211 4.126 4.340 -0.005 0.000 0.214 51 L C 2.226 179.167 176.870 0.118 0.000 1.076 51 L CA 1.906 56.763 54.840 0.029 0.000 0.758 51 L CB -1.179 40.808 42.059 -0.120 0.000 0.890 51 L HN -0.123 nan 8.230 nan 0.000 0.433 52 F N -0.663 119.326 119.950 0.064 0.000 2.134 52 F HA -0.184 4.340 4.527 -0.005 0.000 0.299 52 F C 2.460 178.290 175.800 0.050 0.000 1.097 52 F CA 1.309 59.413 58.000 0.172 0.000 1.264 52 F CB -0.680 38.368 39.000 0.079 0.000 1.001 52 F HN 0.205 nan 8.300 nan 0.000 0.479 53 A N -0.030 122.876 122.820 0.144 0.000 1.930 53 A HA -0.091 4.226 4.320 -0.005 0.000 0.217 53 A C 2.159 179.712 177.584 -0.052 0.000 1.175 53 A CA 1.146 53.183 52.037 0.001 0.000 0.627 53 A CB -0.968 18.073 19.000 0.069 0.000 0.815 53 A HN 0.379 nan 8.150 nan 0.000 0.443 54 L N -1.028 120.170 121.223 -0.042 0.000 2.046 54 L HA -0.173 4.164 4.340 -0.005 0.000 0.208 54 L C 2.790 179.572 176.870 -0.147 0.000 1.077 54 L CA 1.772 56.536 54.840 -0.127 0.000 0.747 54 L CB -0.440 41.611 42.059 -0.013 0.000 0.896 54 L HN 0.466 nan 8.230 nan 0.000 0.432 55 R N -0.311 120.138 120.500 -0.085 0.000 2.081 55 R HA -0.155 4.182 4.340 -0.005 0.000 0.235 55 R C 2.234 178.479 176.300 -0.092 0.000 1.131 55 R CA 1.986 57.981 56.100 -0.176 0.000 0.960 55 R CB -0.294 29.776 30.300 -0.383 0.000 0.856 55 R HN 0.231 nan 8.270 nan 0.000 0.436 56 T N 1.890 116.468 114.554 0.039 0.000 2.665 56 T HA -0.185 4.162 4.350 -0.005 0.000 0.268 56 T C 1.651 176.329 174.700 -0.036 0.000 1.035 56 T CA 1.461 63.594 62.100 0.055 0.000 1.151 56 T CB -0.287 68.566 68.868 -0.025 0.000 0.862 56 T HN 0.150 nan 8.240 nan 0.000 0.438 57 L N 1.204 122.341 121.223 -0.143 0.000 2.017 57 L HA 0.003 4.340 4.340 -0.005 0.000 0.208 57 L C 2.454 179.222 176.870 -0.169 0.000 1.073 57 L CA 1.694 56.392 54.840 -0.236 0.000 0.745 57 L CB -0.540 41.168 42.059 -0.586 0.000 0.894 57 L HN 0.095 nan 8.230 nan 0.000 0.432 58 R N -0.586 119.776 120.500 -0.230 0.000 2.096 58 R HA -0.200 4.137 4.340 -0.005 0.000 0.235 58 R C 2.211 178.552 176.300 0.068 0.000 1.127 58 R CA 1.565 57.516 56.100 -0.248 0.000 0.968 58 R CB -0.349 29.601 30.300 -0.584 0.000 0.861 58 R HN 0.569 nan 8.270 nan 0.000 0.440 59 E N 1.090 121.318 120.200 0.047 0.000 2.072 59 E HA -0.167 4.180 4.350 -0.005 0.000 0.191 59 E C 1.906 178.611 176.600 0.175 0.000 0.985 59 E CA 1.025 57.515 56.400 0.151 0.000 0.801 59 E CB -0.018 29.755 29.700 0.121 0.000 0.750 59 E HN 0.273 nan 8.360 nan 0.000 0.452 60 I N 0.798 121.440 120.570 0.119 0.000 2.252 60 I HA -0.257 3.910 4.170 -0.005 0.000 0.245 60 I C 2.405 178.623 176.117 0.168 0.000 1.102 60 I CA 1.164 62.532 61.300 0.114 0.000 1.385 60 I CB -0.145 37.895 38.000 0.067 0.000 1.064 60 I HN 0.081 nan 8.210 nan 0.000 0.414 61 K N 0.379 120.908 120.400 0.215 0.000 2.057 61 K HA -0.122 4.195 4.320 -0.005 0.000 0.206 61 K C 2.070 178.975 176.600 0.509 0.000 1.050 61 K CA 1.137 57.613 56.287 0.314 0.000 0.935 61 K CB -0.011 32.593 32.500 0.174 0.000 0.715 61 K HN 0.195 nan 8.250 nan 0.000 0.439 62 I N 1.566 122.427 120.570 0.484 0.000 2.202 62 I HA -0.241 3.926 4.170 -0.005 0.000 0.242 62 I C 2.347 178.598 176.117 0.223 0.000 1.091 62 I CA 1.368 62.897 61.300 0.382 0.000 1.368 62 I CB -1.043 37.082 38.000 0.209 0.000 1.058 62 I HN 0.163 nan 8.210 nan 0.000 0.410 63 L N 0.499 121.794 121.223 0.120 0.000 2.013 63 L HA -0.266 4.071 4.340 -0.005 0.000 0.212 63 L C 2.528 179.473 176.870 0.126 0.000 1.073 63 L CA 1.704 56.590 54.840 0.076 0.000 0.753 63 L CB -0.563 41.558 42.059 0.105 0.000 0.890 63 L HN 0.224 nan 8.230 nan 0.000 0.432 64 K N -1.617 118.878 120.400 0.158 0.000 2.283 64 K HA -0.176 4.141 4.320 -0.005 0.000 0.202 64 K C 2.099 178.774 176.600 0.126 0.000 1.048 64 K CA 0.695 57.063 56.287 0.134 0.000 0.948 64 K CB -0.187 32.397 32.500 0.139 0.000 0.742 64 K HN 0.384 nan 8.250 nan 0.000 0.458 65 H N -0.121 118.996 119.070 0.078 0.000 2.403 65 H HA 0.050 4.603 4.556 -0.005 0.000 0.298 65 H C -0.138 175.021 175.328 -0.282 0.000 1.059 65 H CA 0.665 56.645 56.048 -0.114 0.000 1.363 65 H CB 0.255 29.866 29.762 -0.251 0.000 1.410 65 H HN -0.066 nan 8.280 nan 0.000 0.528 66 F N 1.436 121.386 119.950 -0.000 0.000 2.379 66 F HA 0.303 4.827 4.527 -0.005 0.000 0.332 66 F C 0.571 176.352 175.800 -0.032 0.000 1.096 66 F CA -0.459 57.516 58.000 -0.043 0.000 1.105 66 F CB 1.022 39.982 39.000 -0.067 0.000 1.189 66 F HN -0.222 nan 8.300 nan 0.000 0.515 67 K N 3.159 123.655 120.400 0.159 0.000 2.687 67 K HA 0.203 4.520 4.320 -0.005 0.000 0.197 67 K C -1.339 175.377 176.600 0.193 0.000 1.049 67 K CA -0.287 56.072 56.287 0.120 0.000 1.030 67 K CB 0.723 33.243 32.500 0.034 0.000 1.261 67 K HN 0.659 nan 8.250 nan 0.000 0.565 68 H N 0.963 120.088 119.070 0.092 0.000 2.771 68 H HA 0.199 4.752 4.556 -0.005 0.000 0.361 68 H C 0.254 175.608 175.328 0.044 0.000 1.108 68 H CA -0.188 55.904 56.048 0.072 0.000 1.201 68 H CB 1.606 31.423 29.762 0.091 0.000 1.681 68 H HN 0.380 nan 8.280 nan 0.000 0.534 69 E N 2.259 122.380 120.200 -0.133 0.000 2.219 69 E HA -0.191 4.156 4.350 -0.005 0.000 0.198 69 E C 0.244 176.890 176.600 0.077 0.000 0.998 69 E CA 1.515 57.896 56.400 -0.032 0.000 0.818 69 E CB 0.172 29.814 29.700 -0.098 0.000 0.741 69 E HN 0.552 nan 8.360 nan 0.000 0.477 70 N N -0.268 118.585 118.700 0.255 0.000 2.238 70 N HA 0.207 4.944 4.740 -0.005 0.000 0.222 70 N C -0.704 174.894 175.510 0.147 0.000 1.133 70 N CA -0.003 53.154 53.050 0.178 0.000 0.854 70 N CB 0.859 39.429 38.487 0.138 0.000 1.041 70 N HN -0.015 nan 8.380 nan 0.000 0.510 71 I N 1.206 121.882 120.570 0.177 0.000 2.439 71 I HA 0.239 4.406 4.170 -0.005 0.000 0.285 71 I C -0.417 175.777 176.117 0.129 0.000 1.021 71 I CA -1.220 60.163 61.300 0.137 0.000 1.091 71 I CB 1.496 39.493 38.000 -0.005 0.000 1.242 71 I HN -0.016 nan 8.210 nan 0.000 0.439 72 I N 6.085 126.746 120.570 0.151 0.000 2.996 72 I HA -0.119 4.048 4.170 -0.005 0.000 0.310 72 I C 0.586 176.724 176.117 0.036 0.000 1.225 72 I CA 1.102 62.447 61.300 0.074 0.000 1.442 72 I CB 0.419 38.460 38.000 0.069 0.000 1.334 72 I HN 0.539 nan 8.210 nan 0.000 0.550 73 T N 8.706 123.237 114.554 -0.038 0.000 2.884 73 T HA 0.308 4.655 4.350 -0.005 0.000 0.298 73 T C 0.174 174.747 174.700 -0.211 0.000 0.998 73 T CA -0.177 61.881 62.100 -0.070 0.000 1.124 73 T CB 0.364 69.209 68.868 -0.040 0.000 0.931 73 T HN 0.541 nan 8.240 nan 0.000 0.531 74 I N 3.370 123.886 120.570 -0.091 0.000 2.336 74 I HA 0.310 4.477 4.170 -0.005 0.000 0.292 74 I C -0.068 176.065 176.117 0.027 0.000 0.991 74 I CA -0.815 60.427 61.300 -0.096 0.000 1.227 74 I CB 0.627 38.631 38.000 0.006 0.000 1.366 74 I HN 0.513 nan 8.210 nan 0.000 0.466 75 F N 5.390 125.352 119.950 0.020 0.000 2.219 75 F HA 0.236 4.760 4.527 -0.005 0.000 0.294 75 F C 0.935 176.733 175.800 -0.003 0.000 1.086 75 F CA -0.009 57.996 58.000 0.008 0.000 1.330 75 F CB -0.696 38.307 39.000 0.005 0.000 1.047 75 F HN 0.613 nan 8.300 nan 0.000 0.495 76 N N -1.794 117.016 118.700 0.182 0.000 3.501 76 N HA 0.331 5.068 4.740 -0.005 0.000 0.235 76 N C -1.962 173.569 175.510 0.035 0.000 1.442 76 N CA -0.525 52.575 53.050 0.083 0.000 0.872 76 N CB 0.605 39.142 38.487 0.082 0.000 1.414 76 N HN -0.130 nan 8.380 nan 0.000 0.485 77 I N 1.099 121.654 120.570 -0.025 0.000 2.509 77 I HA 0.348 4.515 4.170 -0.005 0.000 0.293 77 I C 0.019 176.088 176.117 -0.080 0.000 1.020 77 I CA -0.778 60.496 61.300 -0.043 0.000 1.088 77 I CB 1.982 39.932 38.000 -0.083 0.000 1.267 77 I HN 0.531 nan 8.210 nan 0.000 0.430 78 Q N 5.262 125.060 119.800 -0.004 0.000 2.364 78 Q HA 0.213 4.550 4.340 -0.005 0.000 0.267 78 Q C -0.667 175.246 176.000 -0.144 0.000 0.999 78 Q CA -0.106 55.690 55.803 -0.012 0.000 0.886 78 Q CB 0.797 29.577 28.738 0.070 0.000 1.243 78 Q HN 0.478 nan 8.270 nan 0.000 0.415 79 R N 4.784 125.156 120.500 -0.213 0.000 2.229 79 R HA 0.360 4.697 4.340 -0.005 0.000 0.328 79 R C -2.223 174.024 176.300 -0.089 0.000 1.009 79 R CA -1.796 54.073 56.100 -0.386 0.000 0.864 79 R CB 0.654 30.692 30.300 -0.436 0.000 1.085 79 R HN 0.538 nan 8.270 nan 0.000 0.453 80 P HA -0.015 nan 4.420 nan 0.000 0.272 80 P C 0.033 177.463 177.300 0.217 0.000 1.230 80 P CA -0.347 62.840 63.100 0.144 0.000 0.788 80 P CB 0.623 32.462 31.700 0.231 0.000 0.949 81 D N -0.728 119.800 120.400 0.213 0.000 2.312 81 D HA -0.050 4.587 4.640 -0.005 0.000 0.211 81 D C 0.084 176.533 176.300 0.248 0.000 0.964 81 D CA 0.504 54.622 54.000 0.197 0.000 0.877 81 D CB 0.151 41.037 40.800 0.144 0.000 0.924 81 D HN 0.389 nan 8.370 nan 0.000 0.515 82 S N -1.914 113.986 115.700 0.334 0.000 2.611 82 S HA 0.200 4.667 4.470 -0.005 0.000 0.270 82 S C -0.181 174.681 174.600 0.437 0.000 1.131 82 S CA -0.895 57.518 58.200 0.356 0.000 0.826 82 S CB 0.276 63.598 63.200 0.204 0.000 1.095 82 S HN -0.084 nan 8.310 nan 0.000 0.461 83 F N 1.569 121.552 119.950 0.055 0.000 2.186 83 F HA 0.096 4.620 4.527 -0.005 0.000 0.299 83 F C 2.324 178.161 175.800 0.063 0.000 1.090 83 F CA 2.193 60.133 58.000 -0.100 0.000 1.307 83 F CB -0.167 38.518 39.000 -0.525 0.000 1.019 83 F HN 0.948 nan 8.300 nan 0.000 0.489 84 E N 0.358 120.654 120.200 0.160 0.000 2.077 84 E HA -0.236 4.111 4.350 -0.005 0.000 0.193 84 E C 1.063 177.691 176.600 0.047 0.000 0.989 84 E CA 1.813 58.254 56.400 0.068 0.000 0.800 84 E CB -0.401 29.345 29.700 0.077 0.000 0.746 84 E HN 0.551 nan 8.360 nan 0.000 0.452 85 N N -0.287 118.489 118.700 0.126 0.000 2.375 85 N HA 0.029 4.766 4.740 -0.005 0.000 0.220 85 N C -0.876 174.784 175.510 0.249 0.000 1.170 85 N CA -0.462 52.675 53.050 0.146 0.000 0.833 85 N CB 0.138 38.714 38.487 0.149 0.000 1.069 85 N HN 0.085 nan 8.380 nan 0.000 0.479 86 F N 1.683 121.651 119.950 0.030 0.000 2.334 86 F HA 0.368 4.892 4.527 -0.005 0.000 0.365 86 F C 0.329 176.178 175.800 0.082 0.000 1.124 86 F CA -1.097 56.961 58.000 0.096 0.000 1.166 86 F CB 0.141 39.208 39.000 0.111 0.000 1.355 86 F HN -0.042 nan 8.300 nan 0.000 0.532 87 N N 3.458 122.190 118.700 0.053 0.000 2.257 87 N HA 0.066 4.803 4.740 -0.005 0.000 0.200 87 N C -0.676 174.762 175.510 -0.119 0.000 1.163 87 N CA 0.187 53.223 53.050 -0.023 0.000 0.891 87 N CB 0.735 39.224 38.487 0.003 0.000 1.067 87 N HN 0.523 nan 8.380 nan 0.000 0.497 88 E N -0.278 119.869 120.200 -0.090 0.000 2.367 88 E HA 0.511 4.858 4.350 -0.005 0.000 0.273 88 E C -1.124 175.352 176.600 -0.206 0.000 0.903 88 E CA -0.665 55.555 56.400 -0.300 0.000 0.764 88 E CB 2.971 32.436 29.700 -0.391 0.000 1.252 88 E HN -0.278 nan 8.360 nan 0.000 0.446 89 V N 2.343 121.989 119.914 -0.446 0.000 2.459 89 V HA 0.377 4.494 4.120 -0.005 0.000 0.295 89 V C -1.303 174.450 176.094 -0.569 0.000 1.029 89 V CA -0.681 61.490 62.300 -0.215 0.000 0.874 89 V CB 0.631 32.373 31.823 -0.135 0.000 0.985 89 V HN 0.594 nan 8.190 nan 0.000 0.438 90 Y N 4.876 125.146 120.300 -0.050 0.000 2.388 90 Y HA 0.564 5.111 4.550 -0.005 0.000 0.328 90 Y C 0.182 176.041 175.900 -0.068 0.000 0.963 90 Y CA -0.560 57.489 58.100 -0.085 0.000 1.240 90 Y CB 1.203 39.625 38.460 -0.064 0.000 1.118 90 Y HN 0.447 nan 8.280 nan 0.000 0.484 91 I N 5.334 125.905 120.570 0.003 0.000 2.312 91 I HA 0.270 4.438 4.170 -0.005 0.000 0.291 91 I C -0.246 175.869 176.117 -0.003 0.000 1.031 91 I CA -0.258 61.040 61.300 -0.003 0.000 1.293 91 I CB 0.640 38.626 38.000 -0.023 0.000 1.403 91 I HN 0.479 nan 8.210 nan 0.000 0.484 92 I N 7.483 128.053 120.570 0.000 0.000 2.331 92 I HA 0.267 4.434 4.170 -0.005 0.000 0.292 92 I C 0.014 176.089 176.117 -0.070 0.000 0.998 92 I CA -0.293 61.000 61.300 -0.011 0.000 1.267 92 I CB 0.934 38.962 38.000 0.046 0.000 1.386 92 I HN 0.655 nan 8.210 nan 0.000 0.476 93 Q N 4.531 124.223 119.800 -0.180 0.000 2.615 93 Q HA 0.427 4.764 4.340 -0.005 0.000 0.298 93 Q C -0.987 174.607 176.000 -0.676 0.000 1.023 93 Q CA -1.122 54.380 55.803 -0.500 0.000 0.768 93 Q CB 1.595 30.157 28.738 -0.293 0.000 1.500 93 Q HN 0.594 nan 8.270 nan 0.000 0.441 94 E N 1.102 120.690 120.200 -1.020 0.000 2.376 94 E HA 0.181 4.528 4.350 -0.005 0.000 0.266 94 E C -1.076 175.425 176.600 -0.166 0.000 1.009 94 E CA -0.571 55.510 56.400 -0.532 0.000 0.902 94 E CB 0.641 30.141 29.700 -0.334 0.000 0.972 94 E HN 0.501 nan 8.360 nan 0.000 0.439 95 L N 5.029 126.244 121.223 -0.013 0.000 2.331 95 L HA 0.253 4.590 4.340 -0.005 0.000 0.278 95 L C -0.681 176.193 176.870 0.006 0.000 1.106 95 L CA 0.030 54.870 54.840 0.000 0.000 0.824 95 L CB 0.904 42.987 42.059 0.039 0.000 1.142 95 L HN 0.685 nan 8.230 nan 0.000 0.443 96 M N 3.738 123.331 119.600 -0.012 0.000 2.598 96 M HA 0.311 4.788 4.480 -0.005 0.000 0.317 96 M C 0.807 177.104 176.300 -0.006 0.000 1.201 96 M CA -0.255 55.041 55.300 -0.007 0.000 0.971 96 M CB 1.694 34.278 32.600 -0.026 0.000 1.657 96 M HN 0.656 nan 8.290 nan 0.000 0.470 97 Q N -0.076 119.725 119.800 0.000 0.000 2.245 97 Q HA 0.009 4.346 4.340 -0.005 0.000 0.201 97 Q C 0.635 176.627 176.000 -0.014 0.000 0.955 97 Q CA 0.954 56.757 55.803 -0.000 0.000 0.870 97 Q CB 0.447 29.191 28.738 0.010 0.000 0.945 97 Q HN 0.816 nan 8.270 nan 0.000 0.461 98 T N -0.742 113.794 114.554 -0.030 0.000 2.661 98 T HA 0.212 4.559 4.350 -0.005 0.000 0.305 98 T C -2.097 172.561 174.700 -0.071 0.000 1.535 98 T CA -0.550 61.525 62.100 -0.043 0.000 1.000 98 T CB 1.185 70.030 68.868 -0.039 0.000 1.811 98 T HN 0.270 nan 8.240 nan 0.000 0.471 99 D N 0.083 120.435 120.400 -0.080 0.000 2.450 99 D HA 0.515 5.152 4.640 -0.005 0.000 0.238 99 D C 0.897 177.108 176.300 -0.150 0.000 1.020 99 D CA -0.856 53.076 54.000 -0.114 0.000 1.010 99 D CB 0.867 41.615 40.800 -0.087 0.000 1.342 99 D HN 0.357 nan 8.370 nan 0.000 0.530 100 L N 0.291 121.387 121.223 -0.211 0.000 2.201 100 L HA -0.110 4.227 4.340 -0.005 0.000 0.212 100 L C 1.970 178.742 176.870 -0.163 0.000 1.105 100 L CA 1.677 56.352 54.840 -0.275 0.000 0.775 100 L CB -0.879 40.966 42.059 -0.357 0.000 0.913 100 L HN 0.704 nan 8.230 nan 0.000 0.440 101 H N -0.640 118.338 119.070 -0.153 0.000 2.321 101 H HA -0.212 4.341 4.556 -0.005 0.000 0.300 101 H C 2.263 177.551 175.328 -0.067 0.000 1.087 101 H CA 1.824 57.819 56.048 -0.090 0.000 1.319 101 H CB 0.266 29.989 29.762 -0.066 0.000 1.379 101 H HN 0.168 nan 8.280 nan 0.000 0.501 102 R N 0.802 121.244 120.500 -0.098 0.000 2.105 102 R HA -0.085 4.252 4.340 -0.005 0.000 0.239 102 R C 2.560 178.769 176.300 -0.151 0.000 1.135 102 R CA 1.514 57.546 56.100 -0.114 0.000 0.967 102 R CB -0.841 29.446 30.300 -0.023 0.000 0.861 102 R HN 0.228 nan 8.270 nan 0.000 0.442 103 V N 0.446 120.272 119.914 -0.147 0.000 2.270 103 V HA -0.204 3.914 4.120 -0.005 0.000 0.245 103 V C 2.236 178.257 176.094 -0.122 0.000 1.043 103 V CA 2.040 64.265 62.300 -0.126 0.000 1.014 103 V CB -0.389 31.339 31.823 -0.159 0.000 0.645 103 V HN 0.297 nan 8.190 nan 0.000 0.447 104 I N 1.123 121.598 120.570 -0.159 0.000 2.454 104 I HA -0.194 3.973 4.170 -0.005 0.000 0.254 104 I C 2.388 178.421 176.117 -0.140 0.000 1.156 104 I CA 1.757 62.982 61.300 -0.125 0.000 1.433 104 I CB -0.371 37.553 38.000 -0.127 0.000 1.082 104 I HN 0.482 nan 8.210 nan 0.000 0.432 105 S N -0.957 114.612 115.700 -0.217 0.000 2.503 105 S HA -0.027 4.440 4.470 -0.005 0.000 0.217 105 S C 1.646 176.184 174.600 -0.103 0.000 0.999 105 S CA 0.668 58.757 58.200 -0.185 0.000 0.914 105 S CB -0.317 62.699 63.200 -0.305 0.000 0.782 105 S HN 0.511 nan 8.310 nan 0.000 0.520 106 T N -2.144 112.357 114.554 -0.089 0.000 3.040 106 T HA 0.410 4.757 4.350 -0.005 0.000 0.266 106 T C 0.138 174.819 174.700 -0.032 0.000 1.005 106 T CA -0.434 61.636 62.100 -0.050 0.000 0.906 106 T CB 0.071 68.913 68.868 -0.044 0.000 1.082 106 T HN 0.358 nan 8.240 nan 0.000 0.531 107 Q N 0.678 120.458 119.800 -0.032 0.000 2.345 107 Q HA 0.507 4.844 4.340 -0.005 0.000 0.275 107 Q C -1.198 174.807 176.000 0.008 0.000 1.063 107 Q CA -0.940 54.856 55.803 -0.011 0.000 0.819 107 Q CB 2.266 30.994 28.738 -0.017 0.000 1.356 107 Q HN 0.211 nan 8.270 nan 0.000 0.418 108 M N 3.353 122.968 119.600 0.025 0.000 2.156 108 M HA 0.312 4.789 4.480 -0.005 0.000 0.345 108 M C -0.769 175.582 176.300 0.086 0.000 1.398 108 M CA 0.183 55.513 55.300 0.049 0.000 1.148 108 M CB -0.554 32.073 32.600 0.046 0.000 1.663 108 M HN 0.462 nan 8.290 nan 0.000 0.464 109 L N 2.621 123.914 121.223 0.116 0.000 2.325 109 L HA 0.415 4.752 4.340 -0.005 0.000 0.279 109 L C 0.923 177.936 176.870 0.237 0.000 1.054 109 L CA -0.554 54.408 54.840 0.204 0.000 0.804 109 L CB 1.570 43.750 42.059 0.201 0.000 1.200 109 L HN 0.757 nan 8.230 nan 0.000 0.436 110 S N -0.390 115.502 115.700 0.320 0.000 2.655 110 S HA 0.064 4.531 4.470 -0.005 0.000 0.265 110 S C 0.585 175.266 174.600 0.135 0.000 1.240 110 S CA -0.519 57.763 58.200 0.136 0.000 0.986 110 S CB 1.398 64.587 63.200 -0.019 0.000 0.985 110 S HN 0.732 nan 8.310 nan 0.000 0.562 111 D N 0.282 120.749 120.400 0.111 0.000 2.144 111 D HA -0.161 4.476 4.640 -0.005 0.000 0.199 111 D C 1.432 177.800 176.300 0.114 0.000 0.984 111 D CA 1.624 55.732 54.000 0.181 0.000 0.834 111 D CB -0.289 40.609 40.800 0.163 0.000 0.955 111 D HN 0.692 nan 8.370 nan 0.000 0.465 112 D N -1.126 119.266 120.400 -0.013 0.000 2.104 112 D HA -0.192 4.445 4.640 -0.005 0.000 0.194 112 D C 1.756 178.005 176.300 -0.085 0.000 0.994 112 D CA 1.462 55.421 54.000 -0.069 0.000 0.830 112 D CB -0.259 40.426 40.800 -0.193 0.000 0.959 112 D HN 0.456 nan 8.370 nan 0.000 0.452 113 H N -0.514 118.501 119.070 -0.092 0.000 2.319 113 H HA -0.055 4.498 4.556 -0.004 0.000 0.299 113 H C 2.333 177.520 175.328 -0.236 0.000 1.092 113 H CA 1.322 57.200 56.048 -0.283 0.000 1.302 113 H CB -0.019 29.612 29.762 -0.219 0.000 1.373 113 H HN 0.179 nan 8.280 nan 0.000 0.497 114 I N 0.753 121.418 120.570 0.159 0.000 2.163 114 I HA -0.337 3.830 4.170 -0.005 0.000 0.243 114 I C 2.320 178.555 176.117 0.197 0.000 1.085 114 I CA 1.449 62.883 61.300 0.224 0.000 1.347 114 I CB -0.370 37.822 38.000 0.320 0.000 1.044 114 I HN 0.394 nan 8.210 nan 0.000 0.408 115 Q N -0.361 119.517 119.800 0.130 0.000 2.061 115 Q HA -0.269 4.068 4.340 -0.005 0.000 0.204 115 Q C 2.249 178.296 176.000 0.079 0.000 0.984 115 Q CA 1.998 57.812 55.803 0.018 0.000 0.846 115 Q CB -0.363 28.312 28.738 -0.105 0.000 0.902 115 Q HN 0.483 nan 8.270 nan 0.000 0.421 116 Y N -0.033 120.095 120.300 -0.287 0.000 2.224 116 Y HA -0.220 4.328 4.550 -0.004 0.000 0.289 116 Y C 1.668 177.491 175.900 -0.128 0.000 1.146 116 Y CA 1.078 58.848 58.100 -0.550 0.000 1.182 116 Y CB -0.056 37.924 38.460 -0.799 0.000 0.983 116 Y HN 0.038 nan 8.280 nan 0.000 0.524 117 F N -1.100 118.843 119.950 -0.012 0.000 2.128 117 F HA -0.112 4.413 4.527 -0.004 0.000 0.295 117 F C 2.311 178.053 175.800 -0.097 0.000 1.100 117 F CA 0.827 58.771 58.000 -0.093 0.000 1.260 117 F CB -1.272 37.703 39.000 -0.042 0.000 1.009 117 F HN 0.044 nan 8.300 nan 0.000 0.476 118 I N -0.954 119.715 120.570 0.164 0.000 2.394 118 I HA -0.275 3.892 4.170 -0.005 0.000 0.251 118 I C 2.350 178.502 176.117 0.059 0.000 1.136 118 I CA 1.077 62.419 61.300 0.070 0.000 1.425 118 I CB -0.715 37.334 38.000 0.080 0.000 1.079 118 I HN 0.178 nan 8.210 nan 0.000 0.425 119 Y N 1.167 121.467 120.300 -0.000 0.000 2.097 119 Y HA -0.325 4.223 4.550 -0.004 0.000 0.282 119 Y C 2.509 178.377 175.900 -0.052 0.000 1.152 119 Y CA 2.185 60.285 58.100 -0.000 0.000 1.136 119 Y CB -0.549 37.918 38.460 0.012 0.000 0.975 119 Y HN 0.265 nan 8.280 nan 0.000 0.498 120 Q N -0.789 118.907 119.800 -0.172 0.000 2.084 120 Q HA -0.177 4.161 4.340 -0.005 0.000 0.202 120 Q C 2.134 178.009 176.000 -0.209 0.000 0.978 120 Q CA 2.247 57.905 55.803 -0.241 0.000 0.844 120 Q CB -0.279 28.334 28.738 -0.209 0.000 0.898 120 Q HN 0.483 nan 8.270 nan 0.000 0.426 121 T N 1.440 115.896 114.554 -0.164 0.000 2.652 121 T HA -0.139 4.208 4.350 -0.005 0.000 0.267 121 T C 1.847 176.425 174.700 -0.203 0.000 1.039 121 T CA 1.053 63.048 62.100 -0.175 0.000 1.153 121 T CB -0.261 68.512 68.868 -0.159 0.000 0.863 121 T HN 0.178 nan 8.240 nan 0.000 0.428 122 L N 0.386 121.487 121.223 -0.203 0.000 2.131 122 L HA -0.023 4.314 4.340 -0.005 0.000 0.210 122 L C 2.804 179.526 176.870 -0.246 0.000 1.092 122 L CA 1.092 55.808 54.840 -0.206 0.000 0.759 122 L CB -0.442 41.528 42.059 -0.148 0.000 0.903 122 L HN 0.146 nan 8.230 nan 0.000 0.435 123 R N 0.230 120.540 120.500 -0.318 0.000 2.075 123 R HA -0.145 4.192 4.340 -0.005 0.000 0.232 123 R C 2.330 178.550 176.300 -0.135 0.000 1.126 123 R CA 1.324 57.280 56.100 -0.241 0.000 0.963 123 R CB -0.165 29.935 30.300 -0.332 0.000 0.858 123 R HN 0.336 nan 8.270 nan 0.000 0.435 124 A N 0.092 122.805 122.820 -0.179 0.000 1.897 124 A HA -0.058 4.259 4.320 -0.005 0.000 0.215 124 A C 2.200 179.566 177.584 -0.364 0.000 1.181 124 A CA 1.227 53.069 52.037 -0.325 0.000 0.620 124 A CB -0.406 18.469 19.000 -0.208 0.000 0.821 124 A HN 0.209 nan 8.150 nan 0.000 0.443 125 V N 0.474 120.195 119.914 -0.321 0.000 2.407 125 V HA -0.281 3.836 4.120 -0.005 0.000 0.248 125 V C 2.535 178.323 176.094 -0.509 0.000 1.055 125 V CA 2.384 64.416 62.300 -0.445 0.000 1.049 125 V CB -0.638 30.921 31.823 -0.440 0.000 0.662 125 V HN 0.700 nan 8.190 nan 0.000 0.455 126 K N -0.216 120.000 120.400 -0.306 0.000 2.057 126 K HA -0.165 4.152 4.320 -0.005 0.000 0.207 126 K C 2.147 178.691 176.600 -0.092 0.000 1.049 126 K CA 1.718 57.908 56.287 -0.161 0.000 0.931 126 K CB -0.267 32.193 32.500 -0.067 0.000 0.714 126 K HN 0.310 nan 8.250 nan 0.000 0.440 127 V N 1.320 121.147 119.914 -0.144 0.000 2.667 127 V HA -0.139 3.978 4.120 -0.005 0.000 0.252 127 V C 1.954 178.036 176.094 -0.019 0.000 1.065 127 V CA 1.152 63.419 62.300 -0.056 0.000 1.083 127 V CB -0.133 31.602 31.823 -0.148 0.000 0.692 127 V HN 0.316 nan 8.190 nan 0.000 0.468 128 L N -0.850 120.256 121.223 -0.195 0.000 2.023 128 L HA -0.129 4.208 4.340 -0.005 0.000 0.205 128 L C 2.449 179.397 176.870 0.130 0.000 1.073 128 L CA 1.997 56.758 54.840 -0.130 0.000 0.745 128 L CB -0.797 41.156 42.059 -0.176 0.000 0.900 128 L HN 0.414 nan 8.230 nan 0.000 0.435 129 H N -0.932 118.123 119.070 -0.025 0.000 2.421 129 H HA -0.090 4.463 4.556 -0.005 0.000 0.298 129 H C 2.186 177.523 175.328 0.014 0.000 1.087 129 H CA 0.515 56.565 56.048 0.002 0.000 1.330 129 H CB -0.011 29.754 29.762 0.006 0.000 1.388 129 H HN 0.412 nan 8.280 nan 0.000 0.526 130 G N -0.320 108.570 108.800 0.149 0.000 2.534 130 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.217 130 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.217 130 G C 1.321 176.267 174.900 0.078 0.000 1.128 130 G CA 0.534 45.693 45.100 0.099 0.000 0.784 130 G HN 0.241 nan 8.290 nan 0.000 0.542 131 S N 0.723 116.483 115.700 0.100 0.000 2.557 131 S HA 0.130 4.597 4.470 -0.005 0.000 0.223 131 S C 0.787 175.372 174.600 -0.025 0.000 0.969 131 S CA -0.310 57.916 58.200 0.044 0.000 0.927 131 S CB 0.129 63.422 63.200 0.154 0.000 0.806 131 S HN 0.431 nan 8.310 nan 0.000 0.489 132 N N 0.629 119.335 118.700 0.010 0.000 2.776 132 N HA -0.119 4.618 4.740 -0.005 0.000 0.250 132 N C -0.892 174.599 175.510 -0.032 0.000 1.112 132 N CA 0.449 53.487 53.050 -0.021 0.000 0.733 132 N CB -1.707 36.749 38.487 -0.051 0.000 1.097 132 N HN 0.273 nan 8.380 nan 0.000 0.558 133 V N 1.562 121.488 119.914 0.019 0.000 2.459 133 V HA 0.619 4.736 4.120 -0.005 0.000 0.295 133 V C 0.770 176.925 176.094 0.103 0.000 1.029 133 V CA -0.961 61.357 62.300 0.030 0.000 0.874 133 V CB 1.956 33.809 31.823 0.050 0.000 0.985 133 V HN 0.225 nan 8.190 nan 0.000 0.438 134 I N 0.706 121.313 120.570 0.063 0.000 2.474 134 I HA 0.526 4.693 4.170 -0.005 0.000 0.294 134 I C 1.095 177.289 176.117 0.128 0.000 1.005 134 I CA -0.571 60.791 61.300 0.103 0.000 1.113 134 I CB 1.637 39.629 38.000 -0.012 0.000 1.289 134 I HN 0.631 nan 8.210 nan 0.000 0.436 135 H N 6.314 125.446 119.070 0.103 0.000 2.333 135 H HA 0.022 4.575 4.556 -0.005 0.000 0.302 135 H C 0.940 176.264 175.328 -0.007 0.000 1.075 135 H CA 2.171 58.255 56.048 0.060 0.000 1.348 135 H CB 0.383 30.152 29.762 0.013 0.000 1.393 135 H HN 0.846 nan 8.280 nan 0.000 0.509 136 R N -0.798 119.820 120.500 0.197 0.000 3.884 136 R HA -0.189 4.148 4.340 -0.005 0.000 0.464 136 R C -0.220 176.164 176.300 0.140 0.000 0.963 136 R CA 1.321 57.489 56.100 0.113 0.000 1.408 136 R CB -1.488 28.805 30.300 -0.012 0.000 2.054 136 R HN 0.315 nan 8.270 nan 0.000 0.522 137 D N 0.401 121.001 120.400 0.334 0.000 2.819 137 D HA 0.241 4.878 4.640 -0.005 0.000 0.326 137 D C -0.552 175.787 176.300 0.064 0.000 1.408 137 D CA -0.181 53.921 54.000 0.171 0.000 0.811 137 D CB 0.357 41.177 40.800 0.035 0.000 1.148 137 D HN 0.119 nan 8.370 nan 0.000 0.457 138 L N 1.879 123.056 121.223 -0.077 0.000 2.418 138 L HA 0.282 4.619 4.340 -0.005 0.000 0.274 138 L C 0.534 177.179 176.870 -0.374 0.000 1.135 138 L CA 0.344 54.965 54.840 -0.364 0.000 0.870 138 L CB 0.305 42.182 42.059 -0.304 0.000 1.154 138 L HN 0.067 nan 8.230 nan 0.000 0.462 139 K N 2.284 122.388 120.400 -0.492 0.000 2.607 139 K HA 0.425 4.743 4.320 -0.005 0.000 0.287 139 K C -2.795 173.519 176.600 -0.477 0.000 0.996 139 K CA -1.552 54.288 56.287 -0.745 0.000 0.876 139 K CB 1.317 33.221 32.500 -0.994 0.000 1.496 139 K HN -0.108 nan 8.250 nan 0.000 0.415 140 P HA -0.278 nan 4.420 nan 0.000 0.216 140 P C 1.260 178.457 177.300 -0.172 0.000 1.154 140 P CA 2.093 65.066 63.100 -0.212 0.000 0.865 140 P CB 0.043 31.707 31.700 -0.060 0.000 0.789 141 S N -2.143 113.458 115.700 -0.165 0.000 2.515 141 S HA -0.035 4.432 4.470 -0.005 0.000 0.231 141 S C 1.396 175.888 174.600 -0.180 0.000 0.987 141 S CA 0.698 58.814 58.200 -0.140 0.000 0.936 141 S CB -0.985 62.114 63.200 -0.168 0.000 0.766 141 S HN 0.053 nan 8.310 nan 0.000 0.528 142 N N 1.227 119.784 118.700 -0.238 0.000 2.251 142 N HA 0.347 5.084 4.740 -0.005 0.000 0.217 142 N C -0.899 174.443 175.510 -0.279 0.000 1.124 142 N CA 0.094 52.990 53.050 -0.256 0.000 0.843 142 N CB 0.392 38.709 38.487 -0.284 0.000 1.024 142 N HN 0.479 nan 8.380 nan 0.000 0.501 143 L N 1.410 122.484 121.223 -0.249 0.000 2.324 143 L HA 0.441 4.778 4.340 -0.005 0.000 0.274 143 L C -0.239 176.505 176.870 -0.210 0.000 1.012 143 L CA -0.497 54.196 54.840 -0.245 0.000 0.859 143 L CB 1.481 43.373 42.059 -0.278 0.000 1.224 143 L HN -0.198 nan 8.230 nan 0.000 0.429 144 L N 4.438 125.563 121.223 -0.163 0.000 2.397 144 L HA 0.446 4.783 4.340 -0.005 0.000 0.271 144 L C -0.185 176.609 176.870 -0.127 0.000 1.148 144 L CA -0.254 54.510 54.840 -0.126 0.000 0.825 144 L CB 0.960 42.968 42.059 -0.086 0.000 1.117 144 L HN 0.412 nan 8.230 nan 0.000 0.456 145 I N 2.089 122.590 120.570 -0.114 0.000 2.730 145 I HA 0.441 4.608 4.170 -0.005 0.000 0.298 145 I C -0.421 175.688 176.117 -0.014 0.000 1.089 145 I CA -0.639 60.608 61.300 -0.088 0.000 1.041 145 I CB 1.900 39.787 38.000 -0.188 0.000 1.235 145 I HN 0.543 nan 8.210 nan 0.000 0.423 146 N N 1.248 119.976 118.700 0.046 0.000 2.457 146 N HA 0.344 5.081 4.740 -0.005 0.000 0.290 146 N C 0.859 176.422 175.510 0.088 0.000 1.232 146 N CA -0.493 52.593 53.050 0.058 0.000 0.852 146 N CB 1.895 40.422 38.487 0.065 0.000 1.313 146 N HN 0.518 nan 8.380 nan 0.000 0.522 147 S N 0.430 116.171 115.700 0.068 0.000 2.374 147 S HA -0.180 4.287 4.470 -0.005 0.000 0.227 147 S C 1.179 175.832 174.600 0.089 0.000 1.037 147 S CA 1.608 59.848 58.200 0.067 0.000 1.024 147 S CB -0.401 62.828 63.200 0.048 0.000 0.861 147 S HN 0.700 nan 8.310 nan 0.000 0.456 148 N N 0.448 119.205 118.700 0.096 0.000 2.567 148 N HA 0.006 4.743 4.740 -0.005 0.000 0.195 148 N C 0.530 176.141 175.510 0.168 0.000 1.242 148 N CA 0.804 53.917 53.050 0.104 0.000 0.884 148 N CB -1.368 37.174 38.487 0.091 0.000 1.007 148 N HN 0.437 nan 8.380 nan 0.000 0.450 149 C N -1.250 118.183 119.300 0.221 0.000 4.497 149 C HA -0.165 4.292 4.460 -0.005 0.000 0.268 149 C C -0.358 174.891 174.990 0.433 0.000 1.343 149 C CA 0.064 59.309 59.018 0.378 0.000 1.742 149 C CB -2.543 25.366 27.740 0.281 0.000 1.450 149 C HN 0.485 nan 8.230 nan 0.000 0.733 150 D N 0.336 120.895 120.400 0.265 0.000 2.424 150 D HA 0.509 5.146 4.640 -0.005 0.000 0.244 150 D C -0.051 176.305 176.300 0.092 0.000 1.134 150 D CA 0.409 54.498 54.000 0.147 0.000 0.881 150 D CB 0.654 41.520 40.800 0.110 0.000 1.191 150 D HN 0.609 nan 8.370 nan 0.000 0.445 151 L N 1.924 123.154 121.223 0.011 0.000 2.365 151 L HA 0.474 4.811 4.340 -0.005 0.000 0.273 151 L C -1.009 175.833 176.870 -0.046 0.000 1.000 151 L CA -0.640 54.177 54.840 -0.038 0.000 0.819 151 L CB 1.103 43.127 42.059 -0.058 0.000 1.284 151 L HN 0.193 nan 8.230 nan 0.000 0.418 152 K N 4.512 124.878 120.400 -0.056 0.000 2.482 152 K HA 0.472 4.789 4.320 -0.005 0.000 0.251 152 K C -1.274 175.293 176.600 -0.055 0.000 0.936 152 K CA -0.887 55.387 56.287 -0.022 0.000 0.791 152 K CB 2.660 35.168 32.500 0.012 0.000 1.213 152 K HN 0.324 nan 8.250 nan 0.000 0.428 153 V N 2.197 122.095 119.914 -0.028 0.000 2.686 153 V HA 0.150 4.267 4.120 -0.005 0.000 0.295 153 V C 0.641 176.679 176.094 -0.093 0.000 1.055 153 V CA -0.389 61.843 62.300 -0.113 0.000 1.050 153 V CB 0.528 32.297 31.823 -0.089 0.000 0.984 153 V HN 1.074 nan 8.190 nan 0.000 0.482 154 C N 1.604 120.684 119.300 -0.367 0.000 3.235 154 C HA 0.790 5.247 4.460 -0.005 0.000 0.351 154 C C -0.121 174.454 174.990 -0.693 0.000 1.520 154 C CA -0.756 58.028 59.018 -0.390 0.000 1.474 154 C CB 1.363 29.012 27.740 -0.151 0.000 2.019 154 C HN 0.819 nan 8.230 nan 0.000 0.446 155 D N -0.324 119.828 120.400 -0.413 0.000 2.990 155 D HA -0.142 4.495 4.640 -0.005 0.000 0.245 155 D C -0.420 175.562 176.300 -0.530 0.000 1.120 155 D CA 0.570 54.375 54.000 -0.325 0.000 0.838 155 D CB -1.219 39.435 40.800 -0.243 0.000 1.000 155 D HN 0.592 nan 8.370 nan 0.000 0.420 156 F N -0.914 118.945 119.950 -0.152 0.000 2.660 156 F HA 0.338 4.862 4.527 -0.005 0.000 0.302 156 F C 2.302 177.968 175.800 -0.223 0.000 1.103 156 F CA 0.189 58.037 58.000 -0.254 0.000 1.340 156 F CB 0.481 39.446 39.000 -0.059 0.000 1.048 156 F HN 0.285 nan 8.300 nan 0.000 0.551 157 G N -0.036 108.673 108.800 -0.150 0.000 2.443 157 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.219 157 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.219 157 G C 1.319 176.052 174.900 -0.279 0.000 1.131 157 G CA 0.530 45.495 45.100 -0.226 0.000 0.775 157 G HN 0.210 nan 8.290 nan 0.000 0.547 158 L N 1.166 122.197 121.223 -0.319 0.000 2.629 158 L HA 0.472 4.809 4.340 -0.005 0.000 0.230 158 L C 1.692 178.440 176.870 -0.203 0.000 1.151 158 L CA -0.785 53.901 54.840 -0.257 0.000 0.924 158 L CB -0.514 41.391 42.059 -0.256 0.000 1.137 158 L HN 0.199 nan 8.230 nan 0.000 0.457 159 A N -0.031 122.706 122.820 -0.138 0.000 2.366 159 A HA 0.586 4.903 4.320 -0.005 0.000 0.250 159 A C 0.422 178.048 177.584 0.070 0.000 1.099 159 A CA -0.049 51.986 52.037 -0.003 0.000 0.794 159 A CB 0.372 19.484 19.000 0.188 0.000 1.056 159 A HN 0.204 nan 8.150 nan 0.000 0.499 160 R N -0.607 119.922 120.500 0.048 0.000 2.707 160 R HA 0.472 4.809 4.340 -0.005 0.000 0.272 160 R C -1.550 174.769 176.300 0.033 0.000 1.011 160 R CA -0.533 55.566 56.100 -0.002 0.000 0.893 160 R CB 1.345 31.262 30.300 -0.639 0.000 1.233 160 R HN 0.683 nan 8.270 nan 0.000 0.464 161 I N 2.914 123.527 120.570 0.071 0.000 2.331 161 I HA 0.338 4.505 4.170 -0.005 0.000 0.292 161 I C 0.793 176.951 176.117 0.068 0.000 0.998 161 I CA -0.617 60.671 61.300 -0.021 0.000 1.267 161 I CB 1.148 39.071 38.000 -0.128 0.000 1.386 161 I HN 0.334 nan 8.210 nan 0.000 0.476 162 I N 6.063 126.657 120.570 0.040 0.000 2.648 162 I HA -0.031 4.136 4.170 -0.005 0.000 0.284 162 I C 0.730 176.883 176.117 0.060 0.000 1.153 162 I CA 0.748 62.094 61.300 0.077 0.000 1.426 162 I CB 0.131 38.146 38.000 0.025 0.000 1.381 162 I HN 0.728 nan 8.210 nan 0.000 0.571 181 E N 3.987 124.074 120.200 -0.188 0.000 2.439 181 E HA 0.685 5.032 4.350 -0.005 0.000 0.279 181 E C -1.809 174.624 176.600 -0.279 0.000 1.077 181 E CA -1.013 55.251 56.400 -0.228 0.000 0.849 181 E CB 1.576 31.223 29.700 -0.088 0.000 1.408 181 E HN 0.198 nan 8.360 nan 0.000 0.457 182 F N 0.953 120.795 119.950 -0.179 0.000 2.438 182 F HA 0.359 4.883 4.527 -0.005 0.000 0.356 182 F C 0.054 175.764 175.800 -0.150 0.000 1.099 182 F CA -0.344 57.531 58.000 -0.208 0.000 1.185 182 F CB 1.511 40.323 39.000 -0.313 0.000 1.115 182 F HN 0.192 nan 8.300 nan 0.000 0.526 183 V N 3.726 123.679 119.914 0.066 0.000 2.472 183 V HA 0.640 4.757 4.120 -0.005 0.000 0.290 183 V C 0.299 176.396 176.094 0.005 0.000 1.037 183 V CA -1.141 61.170 62.300 0.019 0.000 0.908 183 V CB 1.414 33.235 31.823 -0.004 0.000 0.985 183 V HN 0.910 nan 8.190 nan 0.000 0.454 184 A N 3.169 125.994 122.820 0.007 0.000 2.386 184 A HA 0.438 4.755 4.320 -0.005 0.000 0.248 184 A C 0.644 178.245 177.584 0.029 0.000 1.082 184 A CA -0.134 51.911 52.037 0.013 0.000 0.789 184 A CB -0.077 18.951 19.000 0.047 0.000 1.025 184 A HN 0.829 nan 8.150 nan 0.000 0.490 185 T N 2.178 116.755 114.554 0.038 0.000 2.792 185 T HA 0.075 4.422 4.350 -0.005 0.000 0.286 185 T C 1.771 176.532 174.700 0.101 0.000 0.970 185 T CA 0.716 62.828 62.100 0.020 0.000 1.187 185 T CB 0.121 69.025 68.868 0.061 0.000 0.915 185 T HN 0.762 nan 8.240 nan 0.000 0.529 186 R N 2.623 123.144 120.500 0.034 0.000 2.139 186 R HA -0.164 4.173 4.340 -0.005 0.000 0.243 186 R C 1.213 177.655 176.300 0.236 0.000 1.145 186 R CA 1.607 57.781 56.100 0.124 0.000 0.976 186 R CB -0.337 30.042 30.300 0.131 0.000 0.866 186 R HN 0.556 nan 8.270 nan 0.000 0.449 187 W N 0.329 121.596 121.300 -0.055 0.000 2.364 187 W HA -0.086 4.571 4.660 -0.005 0.000 0.281 187 W C 0.884 177.184 176.519 -0.365 0.000 1.219 187 W CA 0.405 57.593 57.345 -0.263 0.000 1.220 187 W CB -0.617 28.531 29.460 -0.520 0.000 1.127 187 W HN 0.201 nan 8.180 nan 0.000 0.556 188 Y N -1.212 119.312 120.300 0.374 0.000 2.481 188 Y HA 0.275 4.822 4.550 -0.005 0.000 0.247 188 Y C 1.242 177.363 175.900 0.369 0.000 1.151 188 Y CA -0.740 57.559 58.100 0.332 0.000 1.238 188 Y CB -0.336 38.241 38.460 0.195 0.000 1.179 188 Y HN -0.341 nan 8.280 nan 0.000 0.524 189 R N 1.854 122.567 120.500 0.354 0.000 2.340 189 R HA 0.539 4.877 4.340 -0.005 0.000 0.300 189 R C 0.163 176.437 176.300 -0.044 0.000 1.069 189 R CA -0.237 55.972 56.100 0.182 0.000 0.984 189 R CB 0.503 30.858 30.300 0.091 0.000 1.003 189 R HN 0.218 nan 8.270 nan 0.000 0.459 190 A N 6.372 129.049 122.820 -0.237 0.000 2.483 190 A HA 0.162 4.479 4.320 -0.005 0.000 0.238 190 A C -1.525 175.620 177.584 -0.733 0.000 1.070 190 A CA -1.169 50.318 52.037 -0.917 0.000 0.770 190 A CB 0.146 18.897 19.000 -0.416 0.000 1.008 190 A HN 0.715 nan 8.150 nan 0.000 0.497 191 P HA -0.193 nan 4.420 nan 0.000 0.218 191 P C 0.993 178.152 177.300 -0.235 0.000 1.149 191 P CA 1.456 64.257 63.100 -0.498 0.000 0.817 191 P CB 0.067 31.482 31.700 -0.475 0.000 0.785 192 E N 0.340 120.354 120.200 -0.310 0.000 2.338 192 E HA -0.061 4.286 4.350 -0.005 0.000 0.197 192 E C 1.745 178.267 176.600 -0.130 0.000 1.007 192 E CA 0.814 57.094 56.400 -0.200 0.000 0.849 192 E CB -1.147 28.393 29.700 -0.268 0.000 0.774 192 E HN 0.123 nan 8.360 nan 0.000 0.506 193 V N 1.300 121.126 119.914 -0.146 0.000 2.649 193 V HA -0.102 4.015 4.120 -0.005 0.000 0.248 193 V C 2.441 178.489 176.094 -0.077 0.000 1.054 193 V CA 1.449 63.696 62.300 -0.089 0.000 1.073 193 V CB -0.399 31.385 31.823 -0.065 0.000 0.699 193 V HN 0.227 nan 8.190 nan 0.000 0.463 194 M N -1.049 118.503 119.600 -0.080 0.000 2.349 194 M HA 0.029 4.507 4.480 -0.005 0.000 0.266 194 M C 1.782 178.043 176.300 -0.065 0.000 1.076 194 M CA 1.453 56.719 55.300 -0.057 0.000 1.126 194 M CB -0.176 32.431 32.600 0.010 0.000 1.392 194 M HN 0.265 nan 8.290 nan 0.000 0.440 195 L N -0.129 121.086 121.223 -0.013 0.000 2.038 195 L HA 0.130 4.467 4.340 -0.005 0.000 0.205 195 L C 1.925 178.779 176.870 -0.027 0.000 1.151 195 L CA 0.806 55.658 54.840 0.019 0.000 0.799 195 L CB -1.301 40.827 42.059 0.115 0.000 0.926 195 L HN 0.255 nan 8.230 nan 0.000 0.457 196 T N -1.205 113.341 114.554 -0.013 0.000 2.652 196 T HA 0.354 4.701 4.350 -0.005 0.000 0.319 196 T C 0.807 175.472 174.700 -0.060 0.000 1.029 196 T CA 0.349 62.430 62.100 -0.031 0.000 0.990 196 T CB -0.177 68.675 68.868 -0.026 0.000 1.098 196 T HN 0.424 nan 8.240 nan 0.000 0.520 197 S N -0.388 115.274 115.700 -0.064 0.000 2.614 197 S HA 0.631 5.098 4.470 -0.005 0.000 0.230 197 S C 1.121 175.662 174.600 -0.098 0.000 0.952 197 S CA 0.633 58.785 58.200 -0.079 0.000 0.949 197 S CB -1.108 62.046 63.200 -0.076 0.000 0.786 197 S HN 1.606 nan 8.310 nan 0.000 0.478 198 A N 0.962 123.730 122.820 -0.087 0.000 2.534 198 A HA 0.348 4.665 4.320 -0.005 0.000 0.264 198 A C 0.841 178.343 177.584 -0.137 0.000 0.960 198 A CA 0.950 52.930 52.037 -0.095 0.000 1.000 198 A CB -0.990 17.962 19.000 -0.081 0.000 0.798 198 A HN 1.360 nan 8.150 nan 0.000 0.413 199 K N 3.114 123.427 120.400 -0.145 0.000 2.298 199 K HA 0.486 4.803 4.320 -0.005 0.000 0.280 199 K C -0.170 176.370 176.600 -0.099 0.000 1.032 199 K CA -0.336 55.820 56.287 -0.219 0.000 0.958 199 K CB 0.017 32.424 32.500 -0.154 0.000 0.978 199 K HN 0.697 nan 8.250 nan 0.000 0.472 200 Y N 1.133 121.423 120.300 -0.017 0.000 3.032 200 Y HA 0.093 4.640 4.550 -0.005 0.000 0.344 200 Y C 1.327 177.204 175.900 -0.038 0.000 1.273 200 Y CA 0.783 58.874 58.100 -0.016 0.000 1.588 200 Y CB -0.403 38.060 38.460 0.005 0.000 1.209 200 Y HN 0.735 nan 8.280 nan 0.000 0.597 201 S N 2.427 118.191 115.700 0.107 0.000 2.588 201 S HA 0.600 5.067 4.470 -0.005 0.000 0.275 201 S C 0.449 175.006 174.600 -0.072 0.000 1.130 201 S CA -1.304 56.898 58.200 0.004 0.000 0.855 201 S CB 2.169 65.363 63.200 -0.010 0.000 1.116 201 S HN 0.627 nan 8.310 nan 0.000 0.472 202 R N 0.694 121.084 120.500 -0.183 0.000 2.096 202 R HA -0.010 4.327 4.340 -0.005 0.000 0.235 202 R C 2.418 178.671 176.300 -0.078 0.000 1.127 202 R CA 1.389 57.232 56.100 -0.429 0.000 0.968 202 R CB -0.832 29.196 30.300 -0.453 0.000 0.861 202 R HN 0.815 nan 8.270 nan 0.000 0.440 203 A N 2.094 124.915 122.820 0.002 0.000 1.978 203 A HA -0.219 4.098 4.320 -0.005 0.000 0.220 203 A C 2.252 179.918 177.584 0.137 0.000 1.170 203 A CA 1.774 53.860 52.037 0.081 0.000 0.636 203 A CB -0.604 18.424 19.000 0.046 0.000 0.810 203 A HN 0.473 nan 8.150 nan 0.000 0.448 204 M N -1.584 118.076 119.600 0.099 0.000 2.229 204 M HA -0.102 4.375 4.480 -0.005 0.000 0.264 204 M C 1.130 177.561 176.300 0.219 0.000 1.063 204 M CA 2.283 57.668 55.300 0.142 0.000 1.114 204 M CB -0.569 32.084 32.600 0.087 0.000 1.387 204 M HN 0.070 nan 8.290 nan 0.000 0.420 205 D N 1.046 121.568 120.400 0.203 0.000 2.117 205 D HA -0.075 4.562 4.640 -0.005 0.000 0.198 205 D C 2.335 178.753 176.300 0.198 0.000 0.982 205 D CA 1.319 55.456 54.000 0.227 0.000 0.828 205 D CB -0.227 40.798 40.800 0.374 0.000 0.967 205 D HN 0.301 nan 8.370 nan 0.000 0.464 206 V N 0.972 121.019 119.914 0.221 0.000 2.407 206 V HA -0.198 3.919 4.120 -0.005 0.000 0.248 206 V C 2.185 178.359 176.094 0.134 0.000 1.055 206 V CA 1.213 63.602 62.300 0.149 0.000 1.049 206 V CB -0.503 31.409 31.823 0.150 0.000 0.662 206 V HN 0.413 nan 8.190 nan 0.000 0.455 207 W N 1.244 122.584 121.300 0.067 0.000 2.335 207 W HA -0.219 4.439 4.660 -0.004 0.000 0.311 207 W C 2.445 179.025 176.519 0.102 0.000 1.213 207 W CA 2.116 59.506 57.345 0.075 0.000 1.274 207 W CB -0.412 29.083 29.460 0.059 0.000 1.148 207 W HN 0.359 nan 8.180 nan 0.000 0.498 208 S N 0.400 116.255 115.700 0.258 0.000 2.382 208 S HA -0.208 4.260 4.470 -0.005 0.000 0.228 208 S C 1.861 176.475 174.600 0.024 0.000 1.027 208 S CA 1.637 59.954 58.200 0.195 0.000 0.991 208 S CB -0.993 62.318 63.200 0.185 0.000 0.823 208 S HN 0.321 nan 8.310 nan 0.000 0.469 209 C N 1.657 120.944 119.300 -0.023 0.000 2.422 209 C HA 0.003 4.460 4.460 -0.005 0.000 0.279 209 C C 2.896 177.811 174.990 -0.126 0.000 1.305 209 C CA 0.467 59.435 59.018 -0.082 0.000 1.757 209 C CB -1.778 25.918 27.740 -0.074 0.000 1.962 209 C HN 0.741 nan 8.230 nan 0.000 0.499 210 G N -0.617 108.078 108.800 -0.176 0.000 2.404 210 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.215 210 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.215 210 G C 1.551 176.287 174.900 -0.273 0.000 1.174 210 G CA 1.392 46.336 45.100 -0.259 0.000 0.780 210 G HN 0.574 nan 8.290 nan 0.000 0.537 211 C N 0.360 119.510 119.300 -0.251 0.000 2.422 211 C HA 0.080 4.537 4.460 -0.005 0.000 0.279 211 C C 2.801 177.765 174.990 -0.044 0.000 1.305 211 C CA 0.252 59.190 59.018 -0.134 0.000 1.757 211 C CB -0.991 26.800 27.740 0.086 0.000 1.962 211 C HN 0.456 nan 8.230 nan 0.000 0.499 212 I N 0.302 120.858 120.570 -0.024 0.000 2.202 212 I HA -0.182 3.985 4.170 -0.005 0.000 0.242 212 I C 2.511 178.516 176.117 -0.185 0.000 1.091 212 I CA 1.173 62.432 61.300 -0.068 0.000 1.368 212 I CB -0.474 37.452 38.000 -0.123 0.000 1.058 212 I HN 0.242 nan 8.210 nan 0.000 0.410 213 L N 1.222 122.295 121.223 -0.251 0.000 2.042 213 L HA -0.180 4.157 4.340 -0.005 0.000 0.210 213 L C 2.517 179.007 176.870 -0.633 0.000 1.076 213 L CA 2.182 56.756 54.840 -0.444 0.000 0.749 213 L CB -0.760 41.070 42.059 -0.381 0.000 0.893 213 L HN 0.202 nan 8.230 nan 0.000 0.432 214 A N -1.034 121.554 122.820 -0.385 0.000 1.933 214 A HA -0.250 4.067 4.320 -0.005 0.000 0.218 214 A C 2.313 179.728 177.584 -0.283 0.000 1.175 214 A CA 1.654 53.513 52.037 -0.298 0.000 0.628 214 A CB -0.669 18.150 19.000 -0.301 0.000 0.814 214 A HN 0.612 nan 8.150 nan 0.000 0.444 215 E N -0.305 119.755 120.200 -0.234 0.000 2.150 215 E HA -0.109 4.238 4.350 -0.005 0.000 0.193 215 E C 1.802 178.310 176.600 -0.153 0.000 0.985 215 E CA 0.770 57.077 56.400 -0.156 0.000 0.814 215 E CB -0.178 29.501 29.700 -0.035 0.000 0.752 215 E HN 0.639 nan 8.360 nan 0.000 0.466 216 L N -0.226 120.863 121.223 -0.224 0.000 2.109 216 L HA -0.118 4.220 4.340 -0.005 0.000 0.207 216 L C 1.990 178.813 176.870 -0.079 0.000 1.086 216 L CA 0.629 55.367 54.840 -0.170 0.000 0.760 216 L CB -0.252 41.676 42.059 -0.218 0.000 0.910 216 L HN 0.186 nan 8.230 nan 0.000 0.437 217 F N -0.700 119.189 119.950 -0.102 0.000 2.163 217 F HA -0.132 4.393 4.527 -0.004 0.000 0.297 217 F C 2.071 177.742 175.800 -0.215 0.000 1.094 217 F CA 0.866 58.781 58.000 -0.143 0.000 1.290 217 F CB -0.714 38.166 39.000 -0.201 0.000 1.017 217 F HN -0.047 nan 8.300 nan 0.000 0.483 218 L N -0.788 120.370 121.223 -0.109 0.000 2.375 218 L HA 0.121 4.458 4.340 -0.005 0.000 0.215 218 L C 1.049 177.842 176.870 -0.128 0.000 1.108 218 L CA 0.747 55.455 54.840 -0.220 0.000 0.830 218 L CB -0.604 41.249 42.059 -0.344 0.000 0.959 218 L HN 0.104 nan 8.230 nan 0.000 0.457 219 R N -0.130 120.315 120.500 -0.091 0.000 3.872 219 R HA -0.179 4.158 4.340 -0.005 0.000 0.341 219 R C -0.290 175.968 176.300 -0.070 0.000 1.172 219 R CA 0.814 56.875 56.100 -0.065 0.000 0.901 219 R CB -1.578 28.697 30.300 -0.042 0.000 1.422 219 R HN 0.540 nan 8.270 nan 0.000 0.523 220 R N -2.357 118.087 120.500 -0.092 0.000 2.709 220 R HA 0.421 4.758 4.340 -0.005 0.000 0.270 220 R C -3.342 172.876 176.300 -0.136 0.000 1.038 220 R CA -2.043 54.005 56.100 -0.086 0.000 0.872 220 R CB 1.114 31.355 30.300 -0.098 0.000 1.259 220 R HN -0.282 nan 8.270 nan 0.000 0.473 221 P HA 0.047 nan 4.420 nan 0.000 0.264 221 P C 0.285 177.348 177.300 -0.396 0.000 1.193 221 P CA -0.073 62.877 63.100 -0.251 0.000 0.763 221 P CB 0.540 31.990 31.700 -0.418 0.000 0.810 222 I N 2.299 122.585 120.570 -0.472 0.000 2.617 222 I HA -0.042 4.125 4.170 -0.005 0.000 0.256 222 I C -0.089 175.523 176.117 -0.840 0.000 1.167 222 I CA 1.040 61.920 61.300 -0.700 0.000 1.469 222 I CB 0.200 37.642 38.000 -0.930 0.000 1.098 222 I HN 0.137 nan 8.210 nan 0.000 0.436 223 F N 2.427 122.170 119.950 -0.346 0.000 2.584 223 F HA 0.382 4.906 4.527 -0.005 0.000 0.328 223 F C -2.304 173.111 175.800 -0.641 0.000 1.407 223 F CA -2.941 54.839 58.000 -0.367 0.000 1.145 223 F CB 0.287 39.174 39.000 -0.188 0.000 1.440 223 F HN -0.042 nan 8.300 nan 0.000 0.580 224 P HA 0.161 nan 4.420 nan 0.000 0.231 224 P C 0.614 177.607 177.300 -0.512 0.000 1.811 224 P CA 0.259 62.440 63.100 -1.531 0.000 1.051 224 P CB 0.432 31.284 31.700 -1.414 0.000 1.951 225 G N 2.062 110.776 108.800 -0.145 0.000 2.544 225 G HA2 0.022 3.979 3.960 -0.005 0.000 0.242 225 G HA3 0.022 3.979 3.960 -0.005 0.000 0.242 225 G C 1.009 176.216 174.900 0.511 0.000 1.247 225 G CA -0.525 44.673 45.100 0.163 0.000 0.840 225 G HN 0.252 nan 8.290 nan 0.000 0.578 226 R N 0.004 120.862 120.500 0.597 0.000 2.093 226 R HA 0.092 4.429 4.340 -0.005 0.000 0.224 226 R C 0.234 176.684 176.300 0.250 0.000 1.101 226 R CA 1.633 57.927 56.100 0.324 0.000 0.979 226 R CB 0.062 30.423 30.300 0.102 0.000 0.877 226 R HN 0.855 nan 8.270 nan 0.000 0.441 227 D N -3.521 117.033 120.400 0.257 0.000 2.946 227 D HA -0.086 4.551 4.640 -0.005 0.000 0.337 227 D C 0.405 176.839 176.300 0.222 0.000 1.332 227 D CA -0.735 53.389 54.000 0.207 0.000 0.935 227 D CB -0.294 40.605 40.800 0.165 0.000 1.440 227 D HN -0.138 nan 8.370 nan 0.000 0.540 228 Y N 0.985 121.329 120.300 0.073 0.000 2.097 228 Y HA -0.155 4.392 4.550 -0.005 0.000 0.282 228 Y C 2.138 178.066 175.900 0.045 0.000 1.152 228 Y CA 2.286 60.402 58.100 0.027 0.000 1.136 228 Y CB -0.276 38.169 38.460 -0.024 0.000 0.975 228 Y HN 0.358 nan 8.280 nan 0.000 0.498 229 R N -0.994 119.250 120.500 -0.426 0.000 2.070 229 R HA -0.197 4.140 4.340 -0.005 0.000 0.233 229 R C 2.183 178.464 176.300 -0.031 0.000 1.137 229 R CA 1.682 57.556 56.100 -0.378 0.000 0.945 229 R CB -1.241 28.969 30.300 -0.149 0.000 0.845 229 R HN 0.426 nan 8.270 nan 0.000 0.430 230 H N 1.207 120.252 119.070 -0.041 0.000 2.352 230 H HA -0.168 4.385 4.556 -0.005 0.000 0.299 230 H C 2.220 177.545 175.328 -0.006 0.000 1.097 230 H CA 2.085 58.137 56.048 0.006 0.000 1.311 230 H CB -0.156 29.628 29.762 0.038 0.000 1.377 230 H HN 0.167 nan 8.280 nan 0.000 0.504 231 Q N 0.297 120.086 119.800 -0.017 0.000 2.030 231 Q HA -0.108 4.230 4.340 -0.005 0.000 0.204 231 Q C 2.509 178.377 176.000 -0.219 0.000 0.986 231 Q CA 2.018 57.757 55.803 -0.107 0.000 0.843 231 Q CB -0.552 28.195 28.738 0.014 0.000 0.904 231 Q HN 0.606 nan 8.270 nan 0.000 0.420 232 L N -0.436 120.694 121.223 -0.155 0.000 2.083 232 L HA -0.181 4.156 4.340 -0.005 0.000 0.209 232 L C 2.257 179.055 176.870 -0.120 0.000 1.083 232 L CA 0.684 55.408 54.840 -0.192 0.000 0.752 232 L CB -0.517 41.593 42.059 0.084 0.000 0.899 232 L HN 0.307 nan 8.230 nan 0.000 0.433 233 L N -0.367 120.853 121.223 -0.004 0.000 2.083 233 L HA -0.187 4.150 4.340 -0.005 0.000 0.209 233 L C 2.260 179.054 176.870 -0.127 0.000 1.083 233 L CA 1.669 56.542 54.840 0.055 0.000 0.752 233 L CB -0.326 41.803 42.059 0.116 0.000 0.899 233 L HN 0.117 nan 8.230 nan 0.000 0.433 234 L N -1.487 119.593 121.223 -0.239 0.000 2.044 234 L HA -0.195 4.142 4.340 -0.005 0.000 0.205 234 L C 2.479 179.191 176.870 -0.264 0.000 1.075 234 L CA 1.252 55.966 54.840 -0.211 0.000 0.747 234 L CB -0.437 41.501 42.059 -0.202 0.000 0.903 234 L HN 0.230 nan 8.230 nan 0.000 0.435 235 I N -0.587 119.598 120.570 -0.642 0.000 2.127 235 I HA -0.329 3.838 4.170 -0.005 0.000 0.241 235 I C 2.406 178.231 176.117 -0.486 0.000 1.075 235 I CA 1.644 62.340 61.300 -1.006 0.000 1.334 235 I CB -0.311 37.038 38.000 -1.085 0.000 1.040 235 I HN 0.076 nan 8.210 nan 0.000 0.405 236 F N 0.837 120.659 119.950 -0.214 0.000 2.234 236 F HA -0.056 4.468 4.527 -0.005 0.000 0.299 236 F C 2.545 178.149 175.800 -0.326 0.000 1.087 236 F CA 1.079 58.985 58.000 -0.156 0.000 1.340 236 F CB -1.621 37.339 39.000 -0.068 0.000 1.031 236 F HN 0.024 nan 8.300 nan 0.000 0.500 237 G N 0.067 108.570 108.800 -0.494 0.000 2.499 237 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.221 237 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.221 237 G C 1.628 176.372 174.900 -0.260 0.000 1.109 237 G CA 0.971 45.524 45.100 -0.912 0.000 0.749 237 G HN 0.271 nan 8.290 nan 0.000 0.568 238 I N 0.525 121.084 120.570 -0.019 0.000 3.039 238 I HA 0.158 4.325 4.170 -0.005 0.000 0.270 238 I C 2.507 178.718 176.117 0.156 0.000 1.150 238 I CA 0.441 61.817 61.300 0.126 0.000 1.448 238 I CB -0.405 37.780 38.000 0.308 0.000 1.197 238 I HN 0.316 nan 8.210 nan 0.000 0.450 239 I N -0.624 120.059 120.570 0.188 0.000 3.684 239 I HA 0.441 4.608 4.170 -0.005 0.000 0.304 239 I C 0.765 177.009 176.117 0.213 0.000 1.278 239 I CA 0.214 61.648 61.300 0.223 0.000 1.272 239 I CB -0.235 37.947 38.000 0.305 0.000 1.029 239 I HN 0.188 nan 8.210 nan 0.000 0.458 240 G N 1.453 110.378 108.800 0.209 0.000 2.785 240 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.686 240 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.686 240 G C -0.356 174.643 174.900 0.165 0.000 1.155 240 G CA -0.365 44.854 45.100 0.198 0.000 0.760 240 G HN 0.258 nan 8.290 nan 0.000 0.624 241 T N 5.057 119.663 114.554 0.086 0.000 2.814 241 T HA 0.513 4.860 4.350 -0.005 0.000 0.297 241 T C -1.535 172.936 174.700 -0.380 0.000 0.956 241 T CA -0.200 61.758 62.100 -0.237 0.000 1.123 241 T CB 1.373 70.146 68.868 -0.158 0.000 0.902 241 T HN 0.616 nan 8.240 nan 0.000 0.528 242 P HA 0.156 nan 4.420 nan 0.000 0.271 242 P C -0.302 176.736 177.300 -0.436 0.000 1.220 242 P CA -0.110 62.609 63.100 -0.635 0.000 0.768 242 P CB 0.778 31.921 31.700 -0.929 0.000 0.848 243 H N -0.085 118.883 119.070 -0.170 0.000 2.326 243 H HA 0.147 4.700 4.556 -0.005 0.000 0.272 243 H C 0.857 176.137 175.328 -0.079 0.000 0.949 243 H CA 0.071 56.044 56.048 -0.126 0.000 1.175 243 H CB -1.067 28.639 29.762 -0.094 0.000 1.462 243 H HN 0.374 nan 8.280 nan 0.000 0.514 244 S N 0.804 116.761 115.700 0.429 0.000 2.624 244 S HA 0.042 4.509 4.470 -0.005 0.000 0.263 244 S C 0.588 175.242 174.600 0.090 0.000 1.287 244 S CA -0.140 58.191 58.200 0.218 0.000 0.990 244 S CB 0.879 64.228 63.200 0.247 0.000 0.950 244 S HN 0.324 nan 8.310 nan 0.000 0.561 245 D N 0.408 120.848 120.400 0.066 0.000 2.264 245 D HA -0.107 4.530 4.640 -0.005 0.000 0.208 245 D C 1.686 178.020 176.300 0.057 0.000 0.966 245 D CA 0.775 54.805 54.000 0.049 0.000 0.864 245 D CB -0.510 40.313 40.800 0.038 0.000 0.933 245 D HN 0.735 nan 8.370 nan 0.000 0.499 246 N N 0.772 119.511 118.700 0.064 0.000 2.120 246 N HA -0.156 4.581 4.740 -0.005 0.000 0.188 246 N C 0.873 176.428 175.510 0.076 0.000 1.024 246 N CA 0.962 54.051 53.050 0.065 0.000 0.852 246 N CB 0.256 38.784 38.487 0.069 0.000 1.003 246 N HN -0.059 nan 8.380 nan 0.000 0.424 247 D N 0.792 121.229 120.400 0.062 0.000 2.178 247 D HA -0.071 4.566 4.640 -0.005 0.000 0.202 247 D C 1.564 177.961 176.300 0.162 0.000 0.974 247 D CA 0.712 54.753 54.000 0.068 0.000 0.841 247 D CB -0.125 40.609 40.800 -0.110 0.000 0.953 247 D HN 0.380 nan 8.370 nan 0.000 0.478 248 L N -0.110 121.176 121.223 0.104 0.000 2.611 248 L HA 0.153 4.490 4.340 -0.005 0.000 0.229 248 L C 2.675 179.621 176.870 0.127 0.000 1.137 248 L CA -0.012 54.912 54.840 0.140 0.000 0.901 248 L CB -0.370 41.727 42.059 0.063 0.000 1.098 248 L HN -0.029 nan 8.230 nan 0.000 0.456 249 R N 0.880 121.442 120.500 0.103 0.000 2.083 249 R HA -0.239 4.098 4.340 -0.005 0.000 0.237 249 R C 2.284 178.618 176.300 0.057 0.000 1.137 249 R CA 2.001 58.141 56.100 0.067 0.000 0.951 249 R CB -2.151 28.181 30.300 0.054 0.000 0.851 249 R HN 0.753 nan 8.270 nan 0.000 0.434 250 C N -0.195 119.140 119.300 0.058 0.000 2.413 250 C HA 0.288 4.745 4.460 -0.005 0.000 0.292 250 C C 0.760 175.752 174.990 0.003 0.000 1.435 250 C CA -1.169 57.846 59.018 -0.005 0.000 1.791 250 C CB -1.196 26.483 27.740 -0.102 0.000 1.784 250 C HN 0.491 nan 8.230 nan 0.000 0.548 251 I N 1.828 122.442 120.570 0.074 0.000 2.321 251 I HA 0.435 4.602 4.170 -0.005 0.000 0.291 251 I C 1.204 177.349 176.117 0.048 0.000 0.998 251 I CA 0.349 61.696 61.300 0.077 0.000 1.227 251 I CB 0.173 38.268 38.000 0.159 0.000 1.368 251 I HN 0.508 nan 8.210 nan 0.000 0.466 252 E N 3.895 124.108 120.200 0.022 0.000 2.021 252 E HA -0.076 4.271 4.350 -0.005 0.000 0.191 252 E C 1.223 177.834 176.600 0.018 0.000 0.971 252 E CA 0.833 57.241 56.400 0.012 0.000 0.825 252 E CB -0.510 29.185 29.700 -0.007 0.000 0.788 252 E HN 0.580 nan 8.360 nan 0.000 0.460 253 S N 1.961 117.669 115.700 0.013 0.000 3.712 253 S HA 0.010 4.477 4.470 -0.005 0.000 0.442 253 S C -1.618 173.002 174.600 0.033 0.000 1.086 253 S CA -0.155 58.054 58.200 0.016 0.000 1.356 253 S CB 0.146 63.351 63.200 0.008 0.000 0.876 253 S HN 0.180 nan 8.310 nan 0.000 0.547 254 P HA -0.137 nan 4.420 nan 0.000 0.216 254 P C 1.949 179.279 177.300 0.051 0.000 1.150 254 P CA 1.977 65.099 63.100 0.036 0.000 0.837 254 P CB -0.039 31.676 31.700 0.025 0.000 0.786 255 R N 0.204 120.735 120.500 0.051 0.000 2.083 255 R HA -0.103 4.234 4.340 -0.005 0.000 0.237 255 R C 2.346 178.715 176.300 0.114 0.000 1.137 255 R CA 2.214 58.358 56.100 0.074 0.000 0.951 255 R CB -2.170 28.164 30.300 0.056 0.000 0.851 255 R HN 0.282 nan 8.270 nan 0.000 0.434 256 A N 0.363 123.241 122.820 0.096 0.000 1.908 256 A HA -0.047 4.270 4.320 -0.005 0.000 0.218 256 A C 2.767 180.443 177.584 0.155 0.000 1.181 256 A CA 2.951 55.065 52.037 0.129 0.000 0.627 256 A CB -0.922 18.132 19.000 0.089 0.000 0.818 256 A HN 0.820 nan 8.150 nan 0.000 0.445 257 R N -0.256 120.308 120.500 0.106 0.000 2.096 257 R HA -0.104 4.233 4.340 -0.005 0.000 0.235 257 R C 1.818 178.157 176.300 0.065 0.000 1.127 257 R CA 1.849 57.997 56.100 0.080 0.000 0.968 257 R CB -1.049 29.285 30.300 0.056 0.000 0.861 257 R HN 0.659 nan 8.270 nan 0.000 0.440 258 E N -0.613 119.634 120.200 0.079 0.000 2.107 258 E HA -0.119 4.229 4.350 -0.005 0.000 0.191 258 E C 1.783 178.420 176.600 0.061 0.000 0.982 258 E CA 1.136 57.569 56.400 0.054 0.000 0.809 258 E CB -0.546 29.187 29.700 0.055 0.000 0.756 258 E HN 0.749 nan 8.360 nan 0.000 0.459 259 Y N 1.317 121.633 120.300 0.027 0.000 2.181 259 Y HA -0.160 4.387 4.550 -0.005 0.000 0.288 259 Y C 2.213 178.111 175.900 -0.003 0.000 1.146 259 Y CA 1.393 59.515 58.100 0.036 0.000 1.164 259 Y CB -0.176 38.343 38.460 0.099 0.000 0.982 259 Y HN -0.080 nan 8.280 nan 0.000 0.515 260 I N 0.188 120.851 120.570 0.155 0.000 2.286 260 I HA -0.316 3.851 4.170 -0.005 0.000 0.248 260 I C 2.015 178.040 176.117 -0.154 0.000 1.115 260 I CA 1.567 62.847 61.300 -0.033 0.000 1.392 260 I CB -0.349 37.597 38.000 -0.089 0.000 1.065 260 I HN 0.149 nan 8.210 nan 0.000 0.418 261 K N 0.381 120.719 120.400 -0.103 0.000 2.504 261 K HA -0.043 4.275 4.320 -0.005 0.000 0.195 261 K C 1.904 178.425 176.600 -0.133 0.000 1.036 261 K CA 1.162 57.382 56.287 -0.111 0.000 0.984 261 K CB -0.007 32.453 32.500 -0.066 0.000 0.788 261 K HN 0.369 nan 8.250 nan 0.000 0.488 262 S N -0.058 115.533 115.700 -0.183 0.000 2.548 262 S HA 0.115 4.582 4.470 -0.005 0.000 0.215 262 S C 0.731 175.202 174.600 -0.216 0.000 0.976 262 S CA -0.384 57.689 58.200 -0.212 0.000 0.908 262 S CB -0.112 62.913 63.200 -0.291 0.000 0.781 262 S HN 0.031 nan 8.310 nan 0.000 0.519 263 L N 1.788 122.889 121.223 -0.203 0.000 2.466 263 L HA 0.421 4.758 4.340 -0.005 0.000 0.257 263 L C -2.177 174.619 176.870 -0.124 0.000 1.189 263 L CA -2.258 52.505 54.840 -0.128 0.000 0.813 263 L CB -0.244 41.768 42.059 -0.079 0.000 1.118 263 L HN 0.018 nan 8.230 nan 0.000 0.471 264 P HA 0.038 nan 4.420 nan 0.000 0.269 264 P C -0.625 176.491 177.300 -0.307 0.000 1.215 264 P CA -0.315 62.613 63.100 -0.287 0.000 0.780 264 P CB 0.419 31.811 31.700 -0.513 0.000 0.898 265 M N 3.331 122.759 119.600 -0.287 0.000 2.497 265 M HA 0.235 4.712 4.480 -0.005 0.000 0.336 265 M C -1.395 174.806 176.300 -0.165 0.000 1.378 265 M CA -0.272 54.930 55.300 -0.164 0.000 1.375 265 M CB -1.168 31.368 32.600 -0.106 0.000 1.337 265 M HN 0.163 nan 8.290 nan 0.000 0.461 266 Y N 5.803 126.102 120.300 -0.001 0.000 2.304 266 Y HA 0.515 5.062 4.550 -0.005 0.000 0.328 266 Y C -1.953 173.976 175.900 0.047 0.000 1.123 266 Y CA -1.745 56.375 58.100 0.033 0.000 1.218 266 Y CB 0.314 38.815 38.460 0.068 0.000 1.207 266 Y HN 0.505 nan 8.280 nan 0.000 0.495 267 P HA 0.323 nan 4.420 nan 0.000 0.280 267 P C -1.214 176.183 177.300 0.162 0.000 1.272 267 P CA -0.675 62.518 63.100 0.155 0.000 0.819 267 P CB 1.147 32.913 31.700 0.110 0.000 1.122 268 A N 0.769 123.666 122.820 0.128 0.000 2.492 268 A HA 0.460 4.777 4.320 -0.005 0.000 0.254 268 A C 0.728 178.370 177.584 0.096 0.000 1.091 268 A CA -0.181 51.928 52.037 0.119 0.000 0.768 268 A CB -0.824 18.240 19.000 0.107 0.000 1.028 268 A HN 0.632 nan 8.150 nan 0.000 0.498 269 A N 4.569 127.443 122.820 0.089 0.000 2.462 269 A HA 0.543 4.860 4.320 -0.005 0.000 0.243 269 A C -2.039 175.562 177.584 0.029 0.000 1.076 269 A CA -1.167 50.901 52.037 0.053 0.000 0.773 269 A CB -0.211 18.813 19.000 0.040 0.000 1.010 269 A HN 0.673 nan 8.150 nan 0.000 0.493 270 P HA 0.197 nan 4.420 nan 0.000 0.266 270 P C 0.732 177.993 177.300 -0.066 0.000 1.586 270 P CA -0.190 62.896 63.100 -0.022 0.000 1.088 270 P CB 0.471 32.154 31.700 -0.030 0.000 1.584 271 L N 2.320 123.530 121.223 -0.022 0.000 2.013 271 L HA -0.231 4.106 4.340 -0.005 0.000 0.212 271 L C 2.597 179.445 176.870 -0.038 0.000 1.073 271 L CA 1.837 56.676 54.840 -0.001 0.000 0.753 271 L CB -0.814 41.294 42.059 0.080 0.000 0.890 271 L HN 0.323 nan 8.230 nan 0.000 0.432 272 E N 0.869 121.048 120.200 -0.034 0.000 2.204 272 E HA -0.230 4.117 4.350 -0.005 0.000 0.195 272 E C 1.782 178.336 176.600 -0.076 0.000 0.990 272 E CA 1.283 57.657 56.400 -0.042 0.000 0.821 272 E CB -0.246 29.435 29.700 -0.032 0.000 0.750 272 E HN 0.488 nan 8.360 nan 0.000 0.477 273 K N 0.075 120.409 120.400 -0.110 0.000 2.021 273 K HA 0.132 4.449 4.320 -0.005 0.000 0.205 273 K C 2.477 178.940 176.600 -0.229 0.000 1.047 273 K CA 1.268 57.478 56.287 -0.128 0.000 0.943 273 K CB -0.125 32.311 32.500 -0.106 0.000 0.725 273 K HN 0.088 nan 8.250 nan 0.000 0.439 274 M N -0.062 119.297 119.600 -0.401 0.000 2.202 274 M HA -0.138 4.339 4.480 -0.005 0.000 0.262 274 M C 0.047 175.746 176.300 -1.001 0.000 1.063 274 M CA 1.535 56.349 55.300 -0.809 0.000 1.097 274 M CB 0.029 31.903 32.600 -1.210 0.000 1.382 274 M HN -0.021 nan 8.290 nan 0.000 0.413 275 F N -0.704 119.213 119.950 -0.055 0.000 2.584 275 F HA 0.316 4.840 4.527 -0.006 0.000 0.328 275 F C -1.657 174.089 175.800 -0.091 0.000 1.407 275 F CA -2.835 55.122 58.000 -0.072 0.000 1.145 275 F CB -0.463 38.484 39.000 -0.088 0.000 1.440 275 F HN -0.094 nan 8.300 nan 0.000 0.580 276 P HA -0.194 nan 4.420 nan 0.000 0.220 276 P C 1.130 178.426 177.300 -0.006 0.000 1.144 276 P CA 1.383 64.480 63.100 -0.006 0.000 0.800 276 P CB 0.330 32.020 31.700 -0.017 0.000 0.772 277 R N -0.750 119.756 120.500 0.010 0.000 2.317 277 R HA 0.186 4.523 4.340 -0.005 0.000 0.208 277 R C 0.402 176.673 176.300 -0.049 0.000 0.914 277 R CA -0.175 55.920 56.100 -0.008 0.000 1.060 277 R CB 0.233 30.541 30.300 0.013 0.000 1.015 277 R HN 0.065 nan 8.270 nan 0.000 0.498 278 V N 2.217 122.064 119.914 -0.111 0.000 2.607 278 V HA 0.004 4.121 4.120 -0.005 0.000 0.289 278 V C 0.405 176.352 176.094 -0.245 0.000 1.053 278 V CA -0.976 61.153 62.300 -0.284 0.000 0.996 278 V CB 1.241 32.715 31.823 -0.580 0.000 0.995 278 V HN 0.260 nan 8.190 nan 0.000 0.476 279 N N 5.879 124.453 118.700 -0.210 0.000 2.359 279 N HA -0.005 4.732 4.740 -0.005 0.000 0.261 279 N C -1.717 173.697 175.510 -0.160 0.000 1.267 279 N CA -0.945 52.059 53.050 -0.076 0.000 0.864 279 N CB 1.420 39.987 38.487 0.133 0.000 1.063 279 N HN 0.292 nan 8.380 nan 0.000 0.474 280 P HA -0.104 nan 4.420 nan 0.000 0.216 280 P C 0.811 178.087 177.300 -0.040 0.000 1.150 280 P CA 1.602 64.665 63.100 -0.061 0.000 0.837 280 P CB 0.264 31.956 31.700 -0.013 0.000 0.786 281 K N -0.820 119.602 120.400 0.037 0.000 2.147 281 K HA -0.052 4.265 4.320 -0.005 0.000 0.205 281 K C 2.302 178.851 176.600 -0.085 0.000 1.049 281 K CA 1.496 57.877 56.287 0.157 0.000 0.936 281 K CB -0.924 31.783 32.500 0.344 0.000 0.722 281 K HN 0.170 nan 8.250 nan 0.000 0.446 282 G N 1.168 109.657 108.800 -0.519 0.000 2.402 282 G HA2 -0.208 3.750 3.960 -0.005 0.000 0.216 282 G HA3 -0.208 3.750 3.960 -0.005 0.000 0.216 282 G C 1.447 176.110 174.900 -0.395 0.000 1.162 282 G CA 0.545 45.024 45.100 -1.035 0.000 0.777 282 G HN 0.089 nan 8.290 nan 0.000 0.539 283 I N 0.989 121.366 120.570 -0.323 0.000 2.286 283 I HA -0.086 4.081 4.170 -0.005 0.000 0.248 283 I C 2.262 178.337 176.117 -0.070 0.000 1.115 283 I CA 1.491 62.703 61.300 -0.147 0.000 1.392 283 I CB -0.176 37.751 38.000 -0.121 0.000 1.065 283 I HN 0.166 nan 8.210 nan 0.000 0.418 284 D N 0.355 120.722 120.400 -0.056 0.000 2.084 284 D HA -0.230 4.407 4.640 -0.005 0.000 0.194 284 D C 2.114 178.374 176.300 -0.067 0.000 0.990 284 D CA 1.221 55.237 54.000 0.027 0.000 0.826 284 D CB -0.059 40.850 40.800 0.181 0.000 0.971 284 D HN 0.136 nan 8.370 nan 0.000 0.453 285 L N 0.256 121.275 121.223 -0.340 0.000 1.989 285 L HA -0.101 4.236 4.340 -0.005 0.000 0.211 285 L C 2.180 178.935 176.870 -0.192 0.000 1.071 285 L CA 1.601 56.134 54.840 -0.511 0.000 0.749 285 L CB -1.138 40.544 42.059 -0.630 0.000 0.890 285 L HN 0.298 nan 8.230 nan 0.000 0.431 286 L N -0.318 120.834 121.223 -0.119 0.000 2.013 286 L HA -0.291 4.046 4.340 -0.005 0.000 0.212 286 L C 2.486 179.327 176.870 -0.050 0.000 1.073 286 L CA 2.022 56.825 54.840 -0.062 0.000 0.753 286 L CB -0.849 41.234 42.059 0.039 0.000 0.890 286 L HN 0.488 nan 8.230 nan 0.000 0.432 287 Q N -0.834 118.958 119.800 -0.013 0.000 2.170 287 Q HA -0.211 4.126 4.340 -0.005 0.000 0.203 287 Q C 2.296 178.320 176.000 0.040 0.000 0.976 287 Q CA 1.751 57.569 55.803 0.026 0.000 0.858 287 Q CB -0.120 28.646 28.738 0.046 0.000 0.907 287 Q HN 0.525 nan 8.270 nan 0.000 0.433 288 R N -0.410 120.106 120.500 0.026 0.000 2.189 288 R HA 0.023 4.360 4.340 -0.005 0.000 0.218 288 R C 1.987 178.315 176.300 0.047 0.000 1.074 288 R CA 0.866 56.998 56.100 0.054 0.000 0.991 288 R CB 0.090 30.428 30.300 0.064 0.000 0.883 288 R HN 0.285 nan 8.270 nan 0.000 0.457 289 M N -0.165 119.433 119.600 -0.003 0.000 2.287 289 M HA 0.011 4.488 4.480 -0.005 0.000 0.266 289 M C 0.690 176.971 176.300 -0.032 0.000 1.079 289 M CA 1.024 56.313 55.300 -0.019 0.000 1.146 289 M CB 0.328 32.875 32.600 -0.089 0.000 1.374 289 M HN 0.018 nan 8.290 nan 0.000 0.435 290 L N 1.558 122.725 121.223 -0.093 0.000 2.990 290 L HA 0.243 4.580 4.340 -0.005 0.000 0.231 290 L C -0.611 176.437 176.870 0.298 0.000 1.341 290 L CA -0.599 54.142 54.840 -0.166 0.000 1.208 290 L CB -0.492 41.372 42.059 -0.325 0.000 1.571 290 L HN -0.050 nan 8.230 nan 0.000 0.453 291 V N 0.092 120.223 119.914 0.361 0.000 2.481 291 V HA 0.087 4.204 4.120 -0.005 0.000 0.286 291 V C 0.964 177.300 176.094 0.403 0.000 1.042 291 V CA -0.375 62.129 62.300 0.340 0.000 0.928 291 V CB 1.819 33.769 31.823 0.212 0.000 0.986 291 V HN 0.338 nan 8.190 nan 0.000 0.462 292 F N 2.447 122.535 119.950 0.231 0.000 2.046 292 F HA -0.113 4.411 4.527 -0.005 0.000 0.297 292 F C 1.437 177.289 175.800 0.086 0.000 1.123 292 F CA 1.585 59.672 58.000 0.144 0.000 1.199 292 F CB 0.003 39.094 39.000 0.152 0.000 0.972 292 F HN 0.603 nan 8.300 nan 0.000 0.474 293 D N 2.195 122.575 120.400 -0.034 0.000 2.363 293 D HA 0.014 4.651 4.640 -0.005 0.000 0.263 293 D C -1.590 174.649 176.300 -0.101 0.000 1.258 293 D CA -1.583 52.328 54.000 -0.149 0.000 0.907 293 D CB 1.063 41.886 40.800 0.039 0.000 1.107 293 D HN 0.125 nan 8.370 nan 0.000 0.495 294 P HA -0.164 nan 4.420 nan 0.000 0.219 294 P C 0.933 178.223 177.300 -0.016 0.000 1.146 294 P CA 0.830 63.886 63.100 -0.073 0.000 0.808 294 P CB 0.225 31.858 31.700 -0.112 0.000 0.779 295 A N 0.077 122.885 122.820 -0.020 0.000 2.119 295 A HA -0.066 4.251 4.320 -0.005 0.000 0.217 295 A C 2.022 179.625 177.584 0.031 0.000 1.153 295 A CA 1.070 53.111 52.037 0.007 0.000 0.692 295 A CB -0.697 18.305 19.000 0.004 0.000 0.799 295 A HN 0.197 nan 8.150 nan 0.000 0.458 296 K N -0.828 119.597 120.400 0.042 0.000 2.358 296 K HA 0.136 4.453 4.320 -0.005 0.000 0.197 296 K C 0.610 177.258 176.600 0.080 0.000 1.025 296 K CA -0.288 56.038 56.287 0.064 0.000 1.104 296 K CB 0.419 32.964 32.500 0.075 0.000 0.855 296 K HN 0.281 nan 8.250 nan 0.000 0.531 297 R N 2.021 122.570 120.500 0.083 0.000 2.389 297 R HA 0.190 4.527 4.340 -0.005 0.000 0.295 297 R C 0.011 176.366 176.300 0.092 0.000 1.075 297 R CA -0.192 55.971 56.100 0.105 0.000 1.005 297 R CB 0.436 30.814 30.300 0.129 0.000 0.987 297 R HN 0.095 nan 8.270 nan 0.000 0.452 298 I N 3.125 123.749 120.570 0.090 0.000 3.003 298 I HA -0.110 4.057 4.170 -0.005 0.000 0.294 298 I C 0.547 176.716 176.117 0.087 0.000 1.237 298 I CA 0.760 62.110 61.300 0.084 0.000 1.417 298 I CB 0.755 38.803 38.000 0.079 0.000 1.340 298 I HN 0.778 nan 8.210 nan 0.000 0.594 299 T N 3.555 118.160 114.554 0.085 0.000 2.881 299 T HA 0.499 4.846 4.350 -0.005 0.000 0.278 299 T C 0.957 175.705 174.700 0.080 0.000 0.982 299 T CA -0.235 61.924 62.100 0.097 0.000 0.989 299 T CB 1.648 70.572 68.868 0.094 0.000 1.058 299 T HN 0.698 nan 8.240 nan 0.000 0.529 300 A N 0.833 123.700 122.820 0.079 0.000 1.902 300 A HA -0.068 4.249 4.320 -0.005 0.000 0.217 300 A C 2.316 179.912 177.584 0.019 0.000 1.181 300 A CA 1.963 54.005 52.037 0.008 0.000 0.623 300 A CB -0.968 17.979 19.000 -0.088 0.000 0.818 300 A HN 0.989 nan 8.150 nan 0.000 0.443 301 K N -0.064 120.363 120.400 0.045 0.000 2.032 301 K HA -0.216 4.101 4.320 -0.005 0.000 0.209 301 K C 1.860 178.494 176.600 0.058 0.000 1.048 301 K CA 1.848 58.171 56.287 0.059 0.000 0.927 301 K CB -0.234 32.309 32.500 0.073 0.000 0.712 301 K HN 0.638 nan 8.250 nan 0.000 0.441 302 E N -0.018 120.219 120.200 0.061 0.000 2.106 302 E HA -0.159 4.189 4.350 -0.005 0.000 0.192 302 E C 1.968 178.613 176.600 0.075 0.000 0.984 302 E CA 0.901 57.338 56.400 0.062 0.000 0.806 302 E CB -0.106 29.638 29.700 0.074 0.000 0.750 302 E HN 0.443 nan 8.360 nan 0.000 0.458 303 A N 1.251 124.116 122.820 0.076 0.000 1.933 303 A HA -0.141 4.176 4.320 -0.005 0.000 0.218 303 A C 2.155 179.806 177.584 0.111 0.000 1.175 303 A CA 0.976 53.069 52.037 0.093 0.000 0.628 303 A CB -0.551 18.479 19.000 0.050 0.000 0.814 303 A HN 0.144 nan 8.150 nan 0.000 0.444 304 L N -0.803 120.461 121.223 0.067 0.000 2.275 304 L HA -0.129 4.208 4.340 -0.005 0.000 0.215 304 L C 1.951 178.721 176.870 -0.168 0.000 1.119 304 L CA 1.121 56.020 54.840 0.098 0.000 0.790 304 L CB -0.325 41.820 42.059 0.144 0.000 0.919 304 L HN 0.455 nan 8.230 nan 0.000 0.443 305 E N -1.932 118.132 120.200 -0.226 0.000 2.479 305 E HA -0.014 4.333 4.350 -0.005 0.000 0.193 305 E C 0.505 177.033 176.600 -0.119 0.000 1.049 305 E CA -0.216 55.941 56.400 -0.404 0.000 0.870 305 E CB 0.174 29.766 29.700 -0.180 0.000 0.944 305 E HN 0.327 nan 8.360 nan 0.000 0.492 306 H N 1.058 120.096 119.070 -0.052 0.000 2.707 306 H HA 0.027 4.580 4.556 -0.005 0.000 0.359 306 H C -1.777 173.591 175.328 0.066 0.000 1.113 306 H CA -1.570 54.500 56.048 0.038 0.000 1.422 306 H CB 1.397 31.218 29.762 0.099 0.000 1.443 306 H HN -0.165 nan 8.280 nan 0.000 0.591 307 P HA -0.202 nan 4.420 nan 0.000 0.216 307 P C 1.123 178.558 177.300 0.224 0.000 1.150 307 P CA 1.222 64.311 63.100 -0.019 0.000 0.843 307 P CB -0.214 31.400 31.700 -0.144 0.000 0.787 308 Y N 0.018 120.552 120.300 0.389 0.000 2.384 308 Y HA -0.098 4.449 4.550 -0.006 0.000 0.289 308 Y C 1.483 177.517 175.900 0.224 0.000 1.152 308 Y CA 1.307 59.584 58.100 0.295 0.000 1.258 308 Y CB -0.624 38.016 38.460 0.300 0.000 0.979 308 Y HN -0.106 nan 8.280 nan 0.000 0.549 309 L N 0.276 121.612 121.223 0.188 0.000 2.857 309 L HA 0.078 4.415 4.340 -0.005 0.000 0.249 309 L C 1.904 178.809 176.870 0.059 0.000 1.172 309 L CA 0.190 55.089 54.840 0.099 0.000 0.980 309 L CB -0.122 42.107 42.059 0.284 0.000 1.299 309 L HN 0.190 nan 8.230 nan 0.000 0.535 310 Q N -0.851 118.970 119.800 0.035 0.000 2.297 310 Q HA -0.181 4.156 4.340 -0.005 0.000 0.208 310 Q C 1.533 177.471 176.000 -0.102 0.000 0.981 310 Q CA 2.005 57.822 55.803 0.023 0.000 0.876 310 Q CB -0.705 28.041 28.738 0.014 0.000 0.921 310 Q HN 0.221 nan 8.270 nan 0.000 0.446 311 T N -0.182 114.221 114.554 -0.252 0.000 2.867 311 T HA -0.107 4.240 4.350 -0.005 0.000 0.268 311 T C 0.348 174.595 174.700 -0.755 0.000 1.057 311 T CA 1.358 63.137 62.100 -0.534 0.000 1.136 311 T CB -0.140 68.262 68.868 -0.775 0.000 0.874 311 T HN 0.488 nan 8.240 nan 0.000 0.466 312 Y N -0.965 119.177 120.300 -0.262 0.000 2.445 312 Y HA 0.337 4.885 4.550 -0.003 0.000 0.247 312 Y C 0.802 176.371 175.900 -0.550 0.000 1.129 312 Y CA -1.180 56.623 58.100 -0.495 0.000 1.251 312 Y CB -0.200 37.784 38.460 -0.794 0.000 1.176 312 Y HN 0.189 nan 8.280 nan 0.000 0.522 313 H N 1.716 120.656 119.070 -0.217 0.000 2.848 313 H HA 0.270 4.823 4.556 -0.006 0.000 0.341 313 H C -0.838 174.523 175.328 0.054 0.000 1.060 313 H CA 0.092 56.167 56.048 0.046 0.000 1.444 313 H CB 0.509 30.335 29.762 0.106 0.000 1.446 313 H HN 0.066 nan 8.280 nan 0.000 0.583 314 D N 6.592 126.779 120.400 -0.354 0.000 2.319 314 D HA 0.125 4.762 4.640 -0.005 0.000 0.237 314 D C -2.168 173.949 176.300 -0.305 0.000 1.353 314 D CA -1.802 52.002 54.000 -0.328 0.000 0.992 314 D CB 1.417 42.171 40.800 -0.076 0.000 1.368 314 D HN 0.382 nan 8.370 nan 0.000 0.564 315 P HA -0.107 nan 4.420 nan 0.000 0.222 315 P C 0.415 177.705 177.300 -0.016 0.000 1.142 315 P CA 0.704 63.738 63.100 -0.111 0.000 0.788 315 P CB 0.496 32.171 31.700 -0.041 0.000 0.767 316 N N -0.490 118.190 118.700 -0.033 0.000 2.236 316 N HA -0.005 4.733 4.740 -0.005 0.000 0.196 316 N C 0.221 175.739 175.510 0.014 0.000 1.114 316 N CA 0.405 53.455 53.050 -0.000 0.000 0.859 316 N CB 0.100 38.583 38.487 -0.007 0.000 0.982 316 N HN 0.127 nan 8.380 nan 0.000 0.493 317 D N 0.529 120.943 120.400 0.024 0.000 2.895 317 D HA 0.151 4.788 4.640 -0.005 0.000 0.350 317 D C -0.912 175.434 176.300 0.077 0.000 1.389 317 D CA -0.025 54.000 54.000 0.043 0.000 0.812 317 D CB 0.002 40.829 40.800 0.046 0.000 1.164 317 D HN -0.032 nan 8.370 nan 0.000 0.455 318 E N 0.995 121.246 120.200 0.085 0.000 3.132 318 E HA 0.257 4.604 4.350 -0.005 0.000 0.241 318 E C -2.473 174.197 176.600 0.117 0.000 1.196 318 E CA -1.846 54.623 56.400 0.114 0.000 0.869 318 E CB 1.396 31.185 29.700 0.148 0.000 1.387 318 E HN 0.082 nan 8.360 nan 0.000 0.393 319 P HA -0.182 nan 4.420 nan 0.000 0.259 319 P C 0.082 177.467 177.300 0.141 0.000 1.155 319 P CA 0.826 64.020 63.100 0.157 0.000 0.759 319 P CB 0.505 32.367 31.700 0.271 0.000 0.753 320 E N 3.030 123.294 120.200 0.107 0.000 2.400 320 E HA 0.235 4.582 4.350 -0.005 0.000 0.195 320 E C 1.097 177.754 176.600 0.096 0.000 1.012 320 E CA 0.100 56.553 56.400 0.089 0.000 0.875 320 E CB -0.152 29.592 29.700 0.073 0.000 0.859 320 E HN 0.533 nan 8.360 nan 0.000 0.498 321 G N 1.785 110.650 108.800 0.110 0.000 2.782 321 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.228 321 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.228 321 G C -0.851 174.085 174.900 0.060 0.000 1.372 321 G CA -0.063 45.106 45.100 0.115 0.000 0.862 321 G HN 0.367 nan 8.290 nan 0.000 0.547 322 E N -0.048 120.171 120.200 0.032 0.000 2.308 322 E HA 0.593 4.940 4.350 -0.005 0.000 0.275 322 E C -2.818 173.757 176.600 -0.042 0.000 0.890 322 E CA -2.093 54.305 56.400 -0.003 0.000 0.754 322 E CB 2.166 31.858 29.700 -0.014 0.000 1.207 322 E HN 0.341 nan 8.360 nan 0.000 0.426 323 P HA -0.026 nan 4.420 nan 0.000 0.263 323 P C -0.805 176.405 177.300 -0.151 0.000 1.168 323 P CA 0.708 63.761 63.100 -0.079 0.000 0.759 323 P CB 0.248 31.918 31.700 -0.050 0.000 0.782 324 I N 5.702 126.136 120.570 -0.227 0.000 2.389 324 I HA 0.290 4.457 4.170 -0.005 0.000 0.288 324 I C -1.882 174.098 176.117 -0.228 0.000 0.999 324 I CA -2.601 58.480 61.300 -0.364 0.000 1.129 324 I CB 2.044 39.620 38.000 -0.706 0.000 1.288 324 I HN 0.209 nan 8.210 nan 0.000 0.444 325 P HA 0.207 nan 4.420 nan 0.000 0.272 325 P C -2.413 174.865 177.300 -0.037 0.000 1.223 325 P CA -1.366 61.698 63.100 -0.060 0.000 0.784 325 P CB 0.512 32.201 31.700 -0.018 0.000 0.923 326 P HA -0.173 nan 4.420 nan 0.000 0.217 326 P C 1.720 179.074 177.300 0.090 0.000 1.148 326 P CA 1.779 64.911 63.100 0.053 0.000 0.828 326 P CB -0.359 31.384 31.700 0.072 0.000 0.783 327 S N -1.815 113.929 115.700 0.073 0.000 2.500 327 S HA -0.191 4.276 4.470 -0.005 0.000 0.239 327 S C 1.765 176.411 174.600 0.078 0.000 0.989 327 S CA 0.470 58.715 58.200 0.075 0.000 0.951 327 S CB -1.706 61.531 63.200 0.062 0.000 0.759 327 S HN 0.034 nan 8.310 nan 0.000 0.523 328 F N 1.919 121.812 119.950 -0.095 0.000 2.161 328 F HA 0.071 4.596 4.527 -0.005 0.000 0.300 328 F C 0.786 176.602 175.800 0.027 0.000 1.089 328 F CA 0.940 58.879 58.000 -0.102 0.000 1.282 328 F CB -0.181 38.620 39.000 -0.331 0.000 1.010 328 F HN 0.216 nan 8.300 nan 0.000 0.485 329 F N 0.985 120.798 119.950 -0.228 0.000 2.925 329 F HA 0.200 4.724 4.527 -0.005 0.000 0.302 329 F C 1.810 176.958 175.800 -1.086 0.000 1.189 329 F CA -0.922 56.539 58.000 -0.898 0.000 1.346 329 F CB -1.231 37.459 39.000 -0.517 0.000 0.954 329 F HN 0.051 nan 8.300 nan 0.000 0.506 330 E N 1.662 121.610 120.200 -0.420 0.000 2.136 330 E HA -0.301 4.047 4.350 -0.005 0.000 0.202 330 E C 1.863 178.373 176.600 -0.150 0.000 1.019 330 E CA 2.150 58.456 56.400 -0.157 0.000 0.819 330 E CB -0.483 29.232 29.700 0.026 0.000 0.739 330 E HN 0.461 nan 8.360 nan 0.000 0.458 331 F N 0.641 120.695 119.950 0.173 0.000 2.373 331 F HA -0.030 4.494 4.527 -0.005 0.000 0.300 331 F C 1.669 177.544 175.800 0.126 0.000 1.080 331 F CA 1.061 59.187 58.000 0.210 0.000 1.417 331 F CB -0.653 38.399 39.000 0.086 0.000 1.070 331 F HN -0.114 nan 8.300 nan 0.000 0.546 332 D N -0.670 119.558 120.400 -0.287 0.000 2.349 332 D HA -0.053 4.584 4.640 -0.005 0.000 0.224 332 D C 0.513 176.653 176.300 -0.268 0.000 1.029 332 D CA 0.661 54.508 54.000 -0.255 0.000 0.879 332 D CB -0.265 40.225 40.800 -0.517 0.000 0.906 332 D HN 0.443 nan 8.370 nan 0.000 0.528 333 H N -0.386 118.742 119.070 0.097 0.000 2.500 333 H HA 0.149 4.702 4.556 -0.005 0.000 0.243 333 H C -0.762 174.557 175.328 -0.016 0.000 1.318 333 H CA -0.369 55.699 56.048 0.034 0.000 1.077 333 H CB -0.709 29.027 29.762 -0.044 0.000 1.748 333 H HN 0.045 nan 8.280 nan 0.000 0.556 334 Y N 0.825 121.204 120.300 0.131 0.000 2.342 334 Y HA 0.271 4.818 4.550 -0.005 0.000 0.334 334 Y C 1.576 177.523 175.900 0.078 0.000 1.067 334 Y CA -0.156 58.003 58.100 0.099 0.000 1.128 334 Y CB 1.222 39.735 38.460 0.088 0.000 1.200 334 Y HN 0.336 nan 8.280 nan 0.000 0.464 335 K N 2.086 122.587 120.400 0.168 0.000 2.009 335 K HA -0.027 4.290 4.320 -0.005 0.000 0.210 335 K C 0.808 177.495 176.600 0.145 0.000 1.049 335 K CA 1.886 58.244 56.287 0.118 0.000 0.929 335 K CB -1.079 31.466 32.500 0.076 0.000 0.714 335 K HN 0.761 nan 8.250 nan 0.000 0.440 336 E N 0.557 120.872 120.200 0.192 0.000 2.081 336 E HA 0.631 4.978 4.350 -0.005 0.000 0.281 336 E C 0.141 176.829 176.600 0.147 0.000 0.986 336 E CA -0.295 56.189 56.400 0.140 0.000 0.796 336 E CB 0.183 29.953 29.700 0.116 0.000 1.085 336 E HN 1.006 nan 8.360 nan 0.000 0.398 337 A N 2.909 125.788 122.820 0.100 0.000 2.561 337 A HA 0.394 4.711 4.320 -0.005 0.000 0.234 337 A C 0.537 178.112 177.584 -0.015 0.000 1.055 337 A CA -0.157 51.923 52.037 0.071 0.000 0.756 337 A CB -0.072 18.961 19.000 0.055 0.000 0.986 337 A HN 0.822 nan 8.150 nan 0.000 0.505 338 L N 1.829 123.011 121.223 -0.069 0.000 2.439 338 L HA 0.240 4.577 4.340 -0.005 0.000 0.269 338 L C 1.417 178.252 176.870 -0.059 0.000 1.179 338 L CA -0.140 54.611 54.840 -0.148 0.000 0.828 338 L CB 0.622 42.583 42.059 -0.165 0.000 1.106 338 L HN 0.962 nan 8.230 nan 0.000 0.467 339 T N -1.984 112.534 114.554 -0.060 0.000 2.847 339 T HA 0.121 4.468 4.350 -0.005 0.000 0.279 339 T C 1.148 175.843 174.700 -0.008 0.000 0.984 339 T CA -0.578 61.506 62.100 -0.027 0.000 0.988 339 T CB 1.274 70.124 68.868 -0.029 0.000 1.040 339 T HN 0.615 nan 8.240 nan 0.000 0.528 340 T N 0.432 114.989 114.554 0.005 0.000 2.665 340 T HA -0.132 4.215 4.350 -0.005 0.000 0.268 340 T C 1.860 176.551 174.700 -0.014 0.000 1.035 340 T CA 1.808 63.926 62.100 0.030 0.000 1.151 340 T CB -0.412 68.468 68.868 0.020 0.000 0.862 340 T HN 0.760 nan 8.240 nan 0.000 0.438 341 K N 0.647 121.024 120.400 -0.038 0.000 2.152 341 K HA -0.157 4.160 4.320 -0.005 0.000 0.206 341 K C 1.836 178.451 176.600 0.025 0.000 1.048 341 K CA 1.538 57.810 56.287 -0.026 0.000 0.933 341 K CB -0.062 32.436 32.500 -0.004 0.000 0.721 341 K HN 0.227 nan 8.250 nan 0.000 0.447 342 D N 0.647 121.048 120.400 0.002 0.000 2.097 342 D HA -0.154 4.483 4.640 -0.005 0.000 0.195 342 D C 1.919 178.242 176.300 0.039 0.000 0.989 342 D CA 1.131 55.130 54.000 -0.001 0.000 0.827 342 D CB -0.094 40.666 40.800 -0.066 0.000 0.966 342 D HN 0.253 nan 8.370 nan 0.000 0.456 343 L N 0.579 121.826 121.223 0.040 0.000 2.141 343 L HA -0.103 4.234 4.340 -0.005 0.000 0.209 343 L C 2.480 179.460 176.870 0.183 0.000 1.094 343 L CA 0.800 55.681 54.840 0.069 0.000 0.763 343 L CB -0.292 41.803 42.059 0.061 0.000 0.908 343 L HN -0.021 nan 8.230 nan 0.000 0.437 344 K N 0.821 121.304 120.400 0.138 0.000 2.057 344 K HA -0.209 4.108 4.320 -0.005 0.000 0.207 344 K C 2.135 178.977 176.600 0.404 0.000 1.049 344 K CA 1.463 57.807 56.287 0.095 0.000 0.931 344 K CB 0.089 32.301 32.500 -0.480 0.000 0.714 344 K HN 0.171 nan 8.250 nan 0.000 0.440 345 K N 0.436 121.044 120.400 0.347 0.000 2.057 345 K HA -0.086 4.231 4.320 -0.005 0.000 0.206 345 K C 2.136 178.926 176.600 0.316 0.000 1.050 345 K CA 1.278 57.769 56.287 0.339 0.000 0.935 345 K CB -0.083 32.487 32.500 0.117 0.000 0.715 345 K HN 0.165 nan 8.250 nan 0.000 0.439 346 L N 0.764 122.117 121.223 0.217 0.000 2.083 346 L HA -0.187 4.151 4.340 -0.005 0.000 0.209 346 L C 2.315 179.307 176.870 0.204 0.000 1.083 346 L CA 1.134 56.074 54.840 0.166 0.000 0.752 346 L CB -0.379 41.713 42.059 0.055 0.000 0.899 346 L HN 0.196 nan 8.230 nan 0.000 0.433 347 I N -1.331 119.403 120.570 0.275 0.000 2.252 347 I HA -0.317 3.850 4.170 -0.005 0.000 0.245 347 I C 2.448 178.792 176.117 0.377 0.000 1.102 347 I CA 1.190 62.676 61.300 0.310 0.000 1.385 347 I CB -0.447 37.819 38.000 0.443 0.000 1.064 347 I HN 0.525 nan 8.210 nan 0.000 0.414 348 W N 2.789 124.267 121.300 0.296 0.000 2.335 348 W HA -0.257 4.400 4.660 -0.005 0.000 0.311 348 W C 2.217 178.895 176.519 0.266 0.000 1.213 348 W CA 1.784 59.270 57.345 0.236 0.000 1.274 348 W CB -0.607 29.035 29.460 0.304 0.000 1.148 348 W HN 0.219 nan 8.180 nan 0.000 0.498 349 N N 0.929 119.940 118.700 0.518 0.000 2.061 349 N HA -0.229 4.508 4.740 -0.005 0.000 0.193 349 N C 1.460 177.091 175.510 0.202 0.000 1.030 349 N CA 2.173 55.432 53.050 0.348 0.000 0.856 349 N CB -0.912 37.726 38.487 0.250 0.000 1.023 349 N HN 0.141 nan 8.380 nan 0.000 0.424 350 E N 0.704 120.995 120.200 0.152 0.000 2.077 350 E HA -0.009 4.338 4.350 -0.005 0.000 0.193 350 E C 2.060 178.659 176.600 -0.002 0.000 0.989 350 E CA 0.617 57.065 56.400 0.079 0.000 0.800 350 E CB -0.296 29.447 29.700 0.073 0.000 0.746 350 E HN 0.386 nan 8.360 nan 0.000 0.452 351 I N -0.669 119.851 120.570 -0.085 0.000 2.179 351 I HA -0.232 3.936 4.170 -0.005 0.000 0.242 351 I C 1.152 176.983 176.117 -0.476 0.000 1.088 351 I CA 0.916 62.016 61.300 -0.333 0.000 1.357 351 I CB -0.194 37.450 38.000 -0.592 0.000 1.051 351 I HN 0.033 nan 8.210 nan 0.000 0.409 352 F N 1.199 120.985 119.950 -0.273 0.000 2.725 352 F HA 0.066 4.590 4.527 -0.005 0.000 0.303 352 F C 1.285 177.045 175.800 -0.067 0.000 1.167 352 F CA -0.225 57.651 58.000 -0.205 0.000 1.403 352 F CB -0.420 38.416 39.000 -0.273 0.000 1.077 352 F HN 0.042 nan 8.300 nan 0.000 0.537 353 S N 0.000 115.731 115.700 0.052 0.000 2.498 353 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 353 S CA 0.000 58.242 58.200 0.070 0.000 1.107 353 S CB 0.000 63.255 63.200 0.091 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517