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 3e0v_1_C DATA FIRST_RESID -1 DATA SEQUENCE HMSQLAHNLT LSIFDPVANY RAARIICTIG PSTQSVEALK GLIQSGMSVA DATA SEQUENCE RMNFSHGSHE YHQTTINNVR QAAAELGVNI AIALDTKGPE IRTGQFVGGD DATA SEQUENCE AVMERGATCY VTTDPAFADK GTKDKFYIDY QNLSKVVRPG NYIYIDDGIL DATA SEQUENCE ILQVQSHEDE QTLECTVTNS HTISDRRGVN LPGCDVDLPA VSAKDRVDLQ DATA SEQUENCE FGVEQGVDMI FASFIRSAEQ VGDVRKALGP KGRDIMIICK IENHQGVQNI DATA SEQUENCE DSIIEESDGI MVARGDLGVE IPAEKVVVAQ KILISKCNVA GKPVICATQM DATA SEQUENCE LESMTYNPRP TRAEVSDVAN AVFNGADCVM LSGETAKGKY PNEVVQYMAR DATA SEQUENCE ICLEAQSALN EYVFFNSIKK LQHIPMSADE AVCSSAVNSV YETKAKAMVV DATA SEQUENCE LSNTGRSARL VAKYRPNCPI VCVTTRLQTC RQLNITQGVE SVFFDADKLG DATA SEQUENCE HDWGKEHRVA AGVEFAKSKG YVQTGDYCVV IHADXXXXXX ANQTRILLVE 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.376 175.328 0.080 0.000 0.993 -1 H CA 0.000 56.078 56.048 0.050 0.000 1.023 -1 H CB 0.000 29.782 29.762 0.034 0.000 1.292 0 M N -0.475 119.173 119.600 0.080 0.000 2.081 0 M HA 0.170 4.650 4.480 0.000 0.000 0.261 0 M C 0.493 176.840 176.300 0.078 0.000 1.075 0 M CA 0.863 56.218 55.300 0.091 0.000 1.133 0 M CB -0.685 31.933 32.600 0.030 0.000 1.330 0 M HN 0.195 nan 8.290 nan 0.000 0.414 1 S N -1.001 114.689 115.700 -0.017 0.000 2.667 1 S HA 0.372 4.842 4.470 0.000 0.000 0.292 1 S C 0.355 174.938 174.600 -0.028 0.000 1.126 1 S CA -0.505 57.686 58.200 -0.015 0.000 0.881 1 S CB 2.031 65.212 63.200 -0.032 0.000 1.132 1 S HN 0.407 nan 8.310 nan 0.000 0.492 2 Q N 1.170 120.978 119.800 0.014 0.000 2.029 2 Q HA -0.174 4.166 4.340 0.000 0.000 0.209 2 Q C 1.902 177.923 176.000 0.036 0.000 0.999 2 Q CA 2.664 58.503 55.803 0.061 0.000 0.857 2 Q CB -0.732 28.019 28.738 0.022 0.000 0.926 2 Q HN 0.692 nan 8.270 nan 0.000 0.415 3 L N -0.112 121.098 121.223 -0.021 0.000 2.034 3 L HA -0.305 4.035 4.340 0.000 0.000 0.217 3 L C 2.140 178.976 176.870 -0.057 0.000 1.077 3 L CA 2.562 57.377 54.840 -0.041 0.000 0.769 3 L CB -0.872 41.159 42.059 -0.046 0.000 0.890 3 L HN 0.358 nan 8.230 nan 0.000 0.435 4 A N -1.602 121.162 122.820 -0.093 0.000 1.902 4 A HA -0.316 4.004 4.320 0.000 0.000 0.217 4 A C 2.208 179.689 177.584 -0.171 0.000 1.181 4 A CA 1.869 53.813 52.037 -0.156 0.000 0.623 4 A CB -1.064 17.789 19.000 -0.245 0.000 0.818 4 A HN 0.770 nan 8.150 nan 0.000 0.443 5 H N 0.406 119.311 119.070 -0.275 0.000 2.353 5 H HA -0.086 4.470 4.556 0.000 0.000 0.300 5 H C 1.874 177.211 175.328 0.016 0.000 1.090 5 H CA 1.921 57.934 56.048 -0.058 0.000 1.327 5 H CB -0.172 29.654 29.762 0.107 0.000 1.383 5 H HN 0.392 nan 8.280 nan 0.000 0.508 6 N N 0.451 119.092 118.700 -0.100 0.000 2.192 6 N HA -0.139 4.601 4.740 0.000 0.000 0.188 6 N C 1.861 177.286 175.510 -0.141 0.000 1.013 6 N CA 1.223 54.188 53.050 -0.141 0.000 0.863 6 N CB -0.278 38.164 38.487 -0.075 0.000 0.990 6 N HN 0.444 nan 8.380 nan 0.000 0.430 7 L N 0.372 121.531 121.223 -0.106 0.000 2.362 7 L HA -0.079 4.261 4.340 0.000 0.000 0.219 7 L C 1.961 178.788 176.870 -0.070 0.000 1.134 7 L CA 1.355 56.151 54.840 -0.073 0.000 0.807 7 L CB -0.759 41.270 42.059 -0.051 0.000 0.927 7 L HN 0.350 nan 8.230 nan 0.000 0.447 8 T N -3.479 111.013 114.554 -0.104 0.000 3.040 8 T HA 0.171 4.521 4.350 0.000 0.000 0.252 8 T C 0.916 175.559 174.700 -0.095 0.000 1.064 8 T CA -0.311 61.746 62.100 -0.072 0.000 1.110 8 T CB -0.172 68.684 68.868 -0.020 0.000 0.921 8 T HN 0.008 nan 8.240 nan 0.000 0.480 9 L N 2.351 123.469 121.223 -0.175 0.000 2.506 9 L HA 0.310 4.650 4.340 0.000 0.000 0.281 9 L C 0.492 177.313 176.870 -0.082 0.000 1.228 9 L CA -0.074 54.688 54.840 -0.131 0.000 0.850 9 L CB 0.507 42.474 42.059 -0.153 0.000 1.110 9 L HN 0.245 nan 8.230 nan 0.000 0.496 10 S N 1.472 117.134 115.700 -0.064 0.000 2.571 10 S HA 0.401 4.871 4.470 0.000 0.000 0.284 10 S C 0.627 175.128 174.600 -0.164 0.000 1.128 10 S CA -0.887 57.259 58.200 -0.090 0.000 0.970 10 S CB 1.312 64.516 63.200 0.007 0.000 1.039 10 S HN 0.514 nan 8.310 nan 0.000 0.485 11 I N 1.318 121.656 120.570 -0.387 0.000 2.614 11 I HA 0.118 4.288 4.170 0.000 0.000 0.258 11 I C 0.692 176.589 176.117 -0.366 0.000 1.189 11 I CA 1.243 62.283 61.300 -0.433 0.000 1.462 11 I CB -0.399 37.271 38.000 -0.550 0.000 1.092 11 I HN 0.480 nan 8.210 nan 0.000 0.442 12 F N 1.049 121.011 119.950 0.020 0.000 2.797 12 F HA 0.249 4.776 4.527 0.000 0.000 0.302 12 F C 0.601 176.412 175.800 0.019 0.000 1.130 12 F CA -0.649 57.361 58.000 0.018 0.000 1.387 12 F CB -0.841 38.167 39.000 0.013 0.000 1.107 12 F HN 0.002 nan 8.300 nan 0.000 0.577 13 D N 1.728 122.201 120.400 0.123 0.000 2.302 13 D HA 0.196 4.836 4.640 0.000 0.000 0.248 13 D C -2.039 174.304 176.300 0.073 0.000 1.094 13 D CA -1.404 52.650 54.000 0.090 0.000 0.897 13 D CB 0.582 41.419 40.800 0.061 0.000 1.200 13 D HN -0.049 nan 8.370 nan 0.000 0.429 14 P HA -0.018 nan 4.420 nan 0.000 0.265 14 P C -0.463 176.871 177.300 0.055 0.000 1.187 14 P CA -0.181 62.954 63.100 0.059 0.000 0.766 14 P CB 0.448 32.179 31.700 0.051 0.000 0.820 15 V N 2.295 122.240 119.914 0.051 0.000 2.585 15 V HA 0.206 4.326 4.120 0.000 0.000 0.296 15 V C 0.911 177.042 176.094 0.061 0.000 1.035 15 V CA -0.499 61.833 62.300 0.052 0.000 1.084 15 V CB 0.023 31.871 31.823 0.042 0.000 0.953 15 V HN 0.696 nan 8.190 nan 0.000 0.483 16 A N 4.089 126.952 122.820 0.071 0.000 2.444 16 A HA 0.205 4.525 4.320 0.000 0.000 0.273 16 A C 0.501 178.147 177.584 0.104 0.000 1.136 16 A CA -0.117 51.970 52.037 0.083 0.000 0.799 16 A CB -0.701 18.350 19.000 0.085 0.000 1.081 16 A HN 0.890 nan 8.150 nan 0.000 0.509 17 N N 1.947 120.717 118.700 0.117 0.000 2.421 17 N HA 0.349 5.089 4.740 0.000 0.000 0.260 17 N C -1.304 174.369 175.510 0.270 0.000 1.173 17 N CA 0.546 53.684 53.050 0.146 0.000 0.960 17 N CB -0.196 38.360 38.487 0.116 0.000 1.273 17 N HN 0.551 nan 8.380 nan 0.000 0.497 18 Y N 2.379 122.713 120.300 0.056 0.000 2.105 18 Y HA 0.075 4.625 4.550 0.000 0.000 0.312 18 Y C -1.191 174.717 175.900 0.013 0.000 1.205 18 Y CA -0.890 57.239 58.100 0.048 0.000 1.583 18 Y CB -0.007 38.432 38.460 -0.035 0.000 1.301 18 Y HN 0.411 nan 8.280 nan 0.000 0.376 19 R N 3.666 123.986 120.500 -0.299 0.000 2.491 19 R HA 0.682 5.022 4.340 0.000 0.000 0.283 19 R C 0.063 176.018 176.300 -0.575 0.000 1.072 19 R CA 0.964 56.885 56.100 -0.299 0.000 1.048 19 R CB 1.340 31.533 30.300 -0.179 0.000 0.983 19 R HN 0.737 nan 8.270 nan 0.000 0.450 20 A N 4.253 126.848 122.820 -0.374 0.000 2.013 20 A HA 0.309 4.629 4.320 0.000 0.000 0.204 20 A C 0.767 178.232 177.584 -0.199 0.000 1.262 20 A CA 0.432 52.263 52.037 -0.344 0.000 0.800 20 A CB -0.064 18.852 19.000 -0.139 0.000 0.909 20 A HN 0.840 nan 8.150 nan 0.000 0.472 21 A N 0.806 123.532 122.820 -0.157 0.000 2.466 21 A HA 0.491 4.811 4.320 0.000 0.000 0.238 21 A C 0.145 177.673 177.584 -0.094 0.000 1.074 21 A CA 0.004 51.974 52.037 -0.112 0.000 0.774 21 A CB 0.123 19.058 19.000 -0.108 0.000 1.015 21 A HN 0.349 nan 8.150 nan 0.000 0.498 22 R N 0.626 121.090 120.500 -0.060 0.000 2.589 22 R HA 0.538 4.878 4.340 0.000 0.000 0.293 22 R C -1.073 175.217 176.300 -0.017 0.000 0.963 22 R CA -0.486 55.593 56.100 -0.034 0.000 0.905 22 R CB 1.265 31.558 30.300 -0.013 0.000 1.144 22 R HN 0.678 nan 8.270 nan 0.000 0.459 23 I N 3.785 124.352 120.570 -0.005 0.000 2.336 23 I HA 0.366 4.536 4.170 0.000 0.000 0.292 23 I C 0.245 176.382 176.117 0.033 0.000 0.991 23 I CA -0.377 60.928 61.300 0.009 0.000 1.227 23 I CB 1.158 39.163 38.000 0.009 0.000 1.366 23 I HN 0.294 nan 8.210 nan 0.000 0.466 24 I N 5.766 126.364 120.570 0.047 0.000 2.378 24 I HA 0.352 4.522 4.170 0.000 0.000 0.291 24 I C -0.745 175.418 176.117 0.077 0.000 0.992 24 I CA -0.427 60.923 61.300 0.083 0.000 1.154 24 I CB 1.396 39.475 38.000 0.133 0.000 1.315 24 I HN 0.530 nan 8.210 nan 0.000 0.448 25 C N 3.750 123.097 119.300 0.078 0.000 2.351 25 C HA 0.454 4.914 4.460 0.000 0.000 0.326 25 C C 0.616 175.662 174.990 0.092 0.000 1.272 25 C CA -0.630 58.432 59.018 0.073 0.000 1.650 25 C CB 1.117 28.891 27.740 0.057 0.000 2.257 25 C HN 0.660 nan 8.230 nan 0.000 0.505 26 T N 4.854 119.466 114.554 0.097 0.000 2.794 26 T HA 0.326 4.676 4.350 0.000 0.000 0.296 26 T C 0.379 175.146 174.700 0.112 0.000 0.949 26 T CA -0.063 62.109 62.100 0.120 0.000 1.101 26 T CB 0.085 69.028 68.868 0.126 0.000 0.905 26 T HN 0.363 nan 8.240 nan 0.000 0.516 27 I N 2.835 123.486 120.570 0.134 0.000 2.532 27 I HA 0.661 4.831 4.170 0.000 0.000 0.292 27 I C 0.995 177.219 176.117 0.177 0.000 1.014 27 I CA -0.123 61.256 61.300 0.132 0.000 1.340 27 I CB 0.702 38.776 38.000 0.123 0.000 1.422 27 I HN 0.815 nan 8.210 nan 0.000 0.528 28 G N 5.178 114.072 108.800 0.156 0.000 2.561 28 G HA2 0.415 4.375 3.960 0.000 0.000 0.310 28 G HA3 0.415 4.375 3.960 0.000 0.000 0.310 28 G C -2.661 172.334 174.900 0.159 0.000 1.292 28 G CA -0.387 44.829 45.100 0.193 0.000 0.811 28 G HN 0.261 nan 8.290 nan 0.000 0.482 29 P HA -0.185 nan 4.420 nan 0.000 0.217 29 P C 2.135 179.470 177.300 0.059 0.000 1.158 29 P CA 2.941 66.106 63.100 0.108 0.000 0.887 29 P CB 0.070 31.808 31.700 0.064 0.000 0.792 30 S N -2.588 113.135 115.700 0.039 0.000 2.562 30 S HA -0.003 4.467 4.470 0.000 0.000 0.221 30 S C 1.192 175.800 174.600 0.013 0.000 0.975 30 S CA 1.170 59.378 58.200 0.013 0.000 0.918 30 S CB -1.246 61.948 63.200 -0.010 0.000 0.772 30 S HN 0.281 nan 8.310 nan 0.000 0.531 31 T N -2.555 112.015 114.554 0.028 0.000 3.337 31 T HA 0.358 4.708 4.350 0.000 0.000 0.299 31 T C 0.987 175.697 174.700 0.017 0.000 0.998 31 T CA -0.421 61.692 62.100 0.023 0.000 0.948 31 T CB 0.203 69.089 68.868 0.031 0.000 1.170 31 T HN 0.307 nan 8.240 nan 0.000 0.508 32 Q N 1.927 121.730 119.800 0.005 0.000 2.269 32 Q HA 0.091 4.431 4.340 0.000 0.000 0.201 32 Q C 1.066 177.041 176.000 -0.042 0.000 0.946 32 Q CA 0.406 56.188 55.803 -0.034 0.000 0.877 32 Q CB 0.176 28.856 28.738 -0.096 0.000 0.963 32 Q HN 0.702 nan 8.270 nan 0.000 0.472 33 S N -0.614 115.070 115.700 -0.026 0.000 2.579 33 S HA 0.027 4.497 4.470 0.000 0.000 0.275 33 S C 1.430 176.020 174.600 -0.016 0.000 1.345 33 S CA -0.081 58.105 58.200 -0.024 0.000 1.031 33 S CB 1.354 64.545 63.200 -0.016 0.000 0.892 33 S HN 0.234 nan 8.310 nan 0.000 0.529 34 V N -0.204 119.701 119.914 -0.016 0.000 2.392 34 V HA -0.133 3.987 4.120 0.000 0.000 0.249 34 V C 2.333 178.424 176.094 -0.004 0.000 1.059 34 V CA 2.243 64.537 62.300 -0.010 0.000 1.051 34 V CB -1.497 30.319 31.823 -0.011 0.000 0.658 34 V HN 0.954 nan 8.190 nan 0.000 0.455 35 E N 1.329 121.527 120.200 -0.003 0.000 2.077 35 E HA -0.073 4.277 4.350 0.000 0.000 0.193 35 E C 2.160 178.763 176.600 0.004 0.000 0.989 35 E CA 1.766 58.167 56.400 0.001 0.000 0.800 35 E CB -0.653 29.047 29.700 0.000 0.000 0.746 35 E HN 0.722 nan 8.360 nan 0.000 0.452 36 A N -0.114 122.707 122.820 0.003 0.000 1.968 36 A HA -0.065 4.255 4.320 0.000 0.000 0.217 36 A C 2.153 179.744 177.584 0.012 0.000 1.169 36 A CA 1.015 53.056 52.037 0.007 0.000 0.638 36 A CB -0.472 18.531 19.000 0.005 0.000 0.812 36 A HN 0.303 nan 8.150 nan 0.000 0.446 37 L N -0.739 120.489 121.223 0.009 0.000 2.131 37 L HA -0.103 4.237 4.340 0.000 0.000 0.206 37 L C 2.510 179.388 176.870 0.013 0.000 1.087 37 L CA 1.097 55.944 54.840 0.012 0.000 0.767 37 L CB -0.302 41.761 42.059 0.007 0.000 0.917 37 L HN 0.275 nan 8.230 nan 0.000 0.441 38 K N 0.119 120.525 120.400 0.010 0.000 2.032 38 K HA -0.172 4.148 4.320 0.000 0.000 0.209 38 K C 2.115 178.724 176.600 0.016 0.000 1.048 38 K CA 1.593 57.886 56.287 0.011 0.000 0.927 38 K CB -0.639 31.867 32.500 0.009 0.000 0.712 38 K HN 0.424 nan 8.250 nan 0.000 0.441 39 G N 1.602 110.412 108.800 0.017 0.000 2.446 39 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 39 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 39 G C 1.479 176.395 174.900 0.026 0.000 1.168 39 G CA 0.655 45.768 45.100 0.022 0.000 0.771 39 G HN 0.077 nan 8.290 nan 0.000 0.551 40 L N 0.530 121.769 121.223 0.026 0.000 2.012 40 L HA -0.026 4.314 4.340 0.000 0.000 0.210 40 L C 2.864 179.751 176.870 0.028 0.000 1.073 40 L CA 1.252 56.110 54.840 0.030 0.000 0.748 40 L CB -0.525 41.552 42.059 0.030 0.000 0.891 40 L HN 0.244 nan 8.230 nan 0.000 0.431 41 I N -1.376 119.209 120.570 0.024 0.000 2.127 41 I HA -0.368 3.802 4.170 0.000 0.000 0.241 41 I C 2.533 178.665 176.117 0.025 0.000 1.075 41 I CA 1.442 62.756 61.300 0.024 0.000 1.334 41 I CB -0.209 37.803 38.000 0.020 0.000 1.040 41 I HN 0.348 nan 8.210 nan 0.000 0.405 42 Q N 0.091 119.906 119.800 0.024 0.000 2.291 42 Q HA -0.130 4.210 4.340 0.000 0.000 0.205 42 Q C 2.126 178.140 176.000 0.022 0.000 0.970 42 Q CA 1.285 57.102 55.803 0.023 0.000 0.876 42 Q CB 0.170 28.920 28.738 0.021 0.000 0.935 42 Q HN 0.409 nan 8.270 nan 0.000 0.455 43 S N -1.362 114.353 115.700 0.025 0.000 2.461 43 S HA 0.085 4.555 4.470 0.000 0.000 0.228 43 S C 1.065 175.679 174.600 0.023 0.000 1.005 43 S CA 0.800 59.016 58.200 0.026 0.000 0.942 43 S CB 0.561 63.783 63.200 0.037 0.000 0.776 43 S HN 0.624 nan 8.310 nan 0.000 0.514 44 G N 1.337 110.151 108.800 0.023 0.000 2.161 44 G HA2 -0.153 3.807 3.960 0.000 0.000 0.140 44 G HA3 -0.153 3.807 3.960 0.000 0.000 0.140 44 G C -0.056 174.856 174.900 0.019 0.000 1.040 44 G CA -0.209 44.901 45.100 0.018 0.000 0.735 44 G HN 0.398 nan 8.290 nan 0.000 0.496 45 M N 0.565 120.180 119.600 0.025 0.000 2.248 45 M HA 0.583 5.063 4.480 0.000 0.000 0.337 45 M C 0.760 177.076 176.300 0.026 0.000 1.121 45 M CA 0.997 56.314 55.300 0.028 0.000 1.155 45 M CB 1.093 33.713 32.600 0.032 0.000 1.514 45 M HN -0.024 nan 8.290 nan 0.000 0.452 46 S N 2.667 118.384 115.700 0.029 0.000 2.593 46 S HA 0.287 4.757 4.470 0.000 0.000 0.235 46 S C -0.560 174.059 174.600 0.031 0.000 1.059 46 S CA -0.360 57.856 58.200 0.027 0.000 0.953 46 S CB 0.838 64.052 63.200 0.023 0.000 0.897 46 S HN 0.630 nan 8.310 nan 0.000 0.507 47 V N 2.183 122.122 119.914 0.042 0.000 2.532 47 V HA 0.618 4.738 4.120 0.000 0.000 0.294 47 V C -0.539 175.583 176.094 0.048 0.000 1.036 47 V CA -1.173 61.154 62.300 0.045 0.000 0.876 47 V CB 1.215 33.088 31.823 0.084 0.000 1.012 47 V HN 0.303 nan 8.190 nan 0.000 0.432 48 A N 5.137 127.971 122.820 0.023 0.000 2.444 48 A HA 0.544 4.864 4.320 0.000 0.000 0.273 48 A C 0.300 177.894 177.584 0.016 0.000 1.136 48 A CA 0.002 52.058 52.037 0.032 0.000 0.799 48 A CB -0.031 18.985 19.000 0.026 0.000 1.081 48 A HN 0.841 nan 8.150 nan 0.000 0.509 49 R N 3.607 124.146 120.500 0.064 0.000 2.229 49 R HA 0.509 4.849 4.340 0.000 0.000 0.332 49 R C -0.806 175.566 176.300 0.121 0.000 0.989 49 R CA -0.290 55.848 56.100 0.063 0.000 0.842 49 R CB 0.494 30.901 30.300 0.177 0.000 1.119 49 R HN 0.794 nan 8.270 nan 0.000 0.456 50 M N 3.792 123.460 119.600 0.114 0.000 2.108 50 M HA 0.189 4.669 4.480 0.000 0.000 0.354 50 M C -0.035 176.429 176.300 0.273 0.000 1.229 50 M CA -0.143 55.324 55.300 0.278 0.000 1.081 50 M CB 1.354 34.192 32.600 0.397 0.000 1.606 50 M HN 0.497 nan 8.290 nan 0.000 0.467 51 N N 2.592 121.496 118.700 0.341 0.000 2.462 51 N HA 0.180 4.920 4.740 0.000 0.000 0.242 51 N C -0.423 175.282 175.510 0.326 0.000 1.010 51 N CA -0.291 52.926 53.050 0.280 0.000 0.939 51 N CB 0.613 39.243 38.487 0.239 0.000 1.127 51 N HN 0.562 nan 8.380 nan 0.000 0.509 52 F N 1.841 121.725 119.950 -0.111 0.000 2.802 52 F HA 0.083 4.610 4.527 0.000 0.000 0.300 52 F C 2.159 177.938 175.800 -0.035 0.000 1.168 52 F CA 0.117 58.020 58.000 -0.162 0.000 1.433 52 F CB -0.023 38.838 39.000 -0.231 0.000 1.115 52 F HN 0.491 nan 8.300 nan 0.000 0.582 53 S N -1.632 114.082 115.700 0.023 0.000 2.447 53 S HA -0.075 4.395 4.470 0.000 0.000 0.233 53 S C 0.382 174.760 174.600 -0.370 0.000 1.006 53 S CA 0.852 58.921 58.200 -0.217 0.000 0.957 53 S CB -0.296 62.667 63.200 -0.395 0.000 0.773 53 S HN 0.266 nan 8.310 nan 0.000 0.507 54 H N -0.276 118.852 119.070 0.096 0.000 2.637 54 H HA 0.538 5.094 4.556 0.000 0.000 0.363 54 H C 0.512 175.787 175.328 -0.090 0.000 1.131 54 H CA -0.142 55.899 56.048 -0.011 0.000 1.183 54 H CB 1.119 30.851 29.762 -0.050 0.000 1.637 54 H HN 0.303 nan 8.280 nan 0.000 0.531 55 G N 1.438 110.171 108.800 -0.111 0.000 2.722 55 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 55 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 55 G C 0.155 174.905 174.900 -0.251 0.000 1.282 55 G CA -0.170 44.708 45.100 -0.369 0.000 0.817 55 G HN 0.876 nan 8.290 nan 0.000 0.605 56 S N 0.528 116.101 115.700 -0.212 0.000 2.617 56 S HA 0.377 4.847 4.470 0.000 0.000 0.259 56 S C 1.274 175.805 174.600 -0.115 0.000 1.301 56 S CA 0.619 58.724 58.200 -0.159 0.000 0.984 56 S CB 0.763 63.894 63.200 -0.115 0.000 0.954 56 S HN 0.780 nan 8.310 nan 0.000 0.572 57 H N 0.460 119.355 119.070 -0.290 0.000 2.321 57 H HA -0.086 4.470 4.556 0.000 0.000 0.300 57 H C 2.212 177.434 175.328 -0.177 0.000 1.087 57 H CA 1.698 57.441 56.048 -0.509 0.000 1.319 57 H CB -0.093 29.287 29.762 -0.636 0.000 1.379 57 H HN 0.733 nan 8.280 nan 0.000 0.501 58 E N 0.344 120.590 120.200 0.076 0.000 2.136 58 E HA -0.287 4.063 4.350 0.000 0.000 0.202 58 E C 1.954 178.579 176.600 0.042 0.000 1.019 58 E CA 1.551 58.000 56.400 0.082 0.000 0.819 58 E CB -0.281 29.450 29.700 0.052 0.000 0.739 58 E HN 0.527 nan 8.360 nan 0.000 0.458 59 Y N 0.956 121.168 120.300 -0.146 0.000 2.114 59 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 59 Y C 2.387 178.146 175.900 -0.235 0.000 1.143 59 Y CA 1.867 59.825 58.100 -0.237 0.000 1.135 59 Y CB -0.080 38.142 38.460 -0.398 0.000 0.980 59 Y HN 0.129 nan 8.280 nan 0.000 0.499 60 H N -0.847 118.260 119.070 0.062 0.000 2.462 60 H HA -0.118 4.438 4.556 0.000 0.000 0.292 60 H C 2.054 177.484 175.328 0.171 0.000 1.049 60 H CA 1.480 57.564 56.048 0.060 0.000 1.334 60 H CB -0.202 29.460 29.762 -0.168 0.000 1.404 60 H HN 0.402 nan 8.280 nan 0.000 0.544 61 Q N 0.775 120.762 119.800 0.311 0.000 2.084 61 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 61 Q C 2.108 178.182 176.000 0.123 0.000 0.978 61 Q CA 2.094 58.098 55.803 0.334 0.000 0.844 61 Q CB -0.231 28.706 28.738 0.332 0.000 0.898 61 Q HN 0.275 nan 8.270 nan 0.000 0.426 62 T N -0.146 114.411 114.554 0.005 0.000 2.684 62 T HA -0.156 4.194 4.350 0.000 0.000 0.267 62 T C 1.714 176.362 174.700 -0.087 0.000 1.036 62 T CA 1.835 63.885 62.100 -0.083 0.000 1.148 62 T CB -0.694 68.058 68.868 -0.193 0.000 0.863 62 T HN 0.446 nan 8.240 nan 0.000 0.436 63 T N 2.350 116.839 114.554 -0.108 0.000 2.684 63 T HA -0.053 4.297 4.350 0.000 0.000 0.267 63 T C 1.987 176.704 174.700 0.029 0.000 1.036 63 T CA 1.181 63.259 62.100 -0.036 0.000 1.148 63 T CB -0.517 68.382 68.868 0.051 0.000 0.863 63 T HN 0.347 nan 8.240 nan 0.000 0.436 64 I N 1.575 122.194 120.570 0.082 0.000 2.226 64 I HA -0.189 3.981 4.170 0.000 0.000 0.245 64 I C 2.382 178.511 176.117 0.020 0.000 1.100 64 I CA 0.986 62.325 61.300 0.065 0.000 1.374 64 I CB -0.422 37.634 38.000 0.093 0.000 1.057 64 I HN 0.176 nan 8.210 nan 0.000 0.413 65 N N 0.884 119.594 118.700 0.016 0.000 2.188 65 N HA -0.129 4.611 4.740 0.000 0.000 0.184 65 N C 1.581 177.083 175.510 -0.012 0.000 1.018 65 N CA 1.133 54.182 53.050 -0.002 0.000 0.858 65 N CB -0.527 37.959 38.487 -0.001 0.000 0.989 65 N HN 0.340 nan 8.380 nan 0.000 0.426 66 N N 0.414 119.104 118.700 -0.017 0.000 2.250 66 N HA -0.014 4.726 4.740 0.000 0.000 0.181 66 N C 1.839 177.341 175.510 -0.014 0.000 1.017 66 N CA 0.309 53.346 53.050 -0.022 0.000 0.866 66 N CB -0.283 38.181 38.487 -0.038 0.000 0.985 66 N HN -0.002 nan 8.380 nan 0.000 0.429 67 V N 1.228 121.138 119.914 -0.007 0.000 2.261 67 V HA -0.207 3.913 4.120 0.000 0.000 0.246 67 V C 2.456 178.544 176.094 -0.011 0.000 1.047 67 V CA 1.453 63.751 62.300 -0.003 0.000 1.015 67 V CB -0.361 31.464 31.823 0.005 0.000 0.642 67 V HN 0.144 nan 8.190 nan 0.000 0.446 68 R N -0.187 120.303 120.500 -0.016 0.000 2.112 68 R HA -0.219 4.121 4.340 0.000 0.000 0.242 68 R C 2.470 178.756 176.300 -0.023 0.000 1.137 68 R CA 2.050 58.134 56.100 -0.025 0.000 0.944 68 R CB -0.593 29.690 30.300 -0.029 0.000 0.857 68 R HN 0.530 nan 8.270 nan 0.000 0.435 69 Q N -0.824 118.965 119.800 -0.019 0.000 2.084 69 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 69 Q C 1.909 177.901 176.000 -0.012 0.000 0.978 69 Q CA 1.681 57.474 55.803 -0.016 0.000 0.844 69 Q CB -0.071 28.658 28.738 -0.015 0.000 0.898 69 Q HN 0.435 nan 8.270 nan 0.000 0.426 70 A N 0.940 123.754 122.820 -0.010 0.000 1.835 70 A HA -0.151 4.169 4.320 0.000 0.000 0.215 70 A C 2.319 179.900 177.584 -0.004 0.000 1.199 70 A CA 2.037 54.070 52.037 -0.005 0.000 0.615 70 A CB -1.146 17.853 19.000 -0.002 0.000 0.838 70 A HN 0.488 nan 8.150 nan 0.000 0.444 71 A N -0.280 122.536 122.820 -0.007 0.000 1.917 71 A HA 0.040 4.360 4.320 0.000 0.000 0.219 71 A C 2.507 180.085 177.584 -0.011 0.000 1.182 71 A CA 2.600 54.632 52.037 -0.007 0.000 0.633 71 A CB -1.112 17.879 19.000 -0.014 0.000 0.819 71 A HN 1.190 nan 8.150 nan 0.000 0.448 72 A N -0.405 122.405 122.820 -0.017 0.000 1.877 72 A HA -0.182 4.138 4.320 0.000 0.000 0.216 72 A C 1.887 179.465 177.584 -0.009 0.000 1.186 72 A CA 1.604 53.629 52.037 -0.019 0.000 0.620 72 A CB -0.577 18.408 19.000 -0.025 0.000 0.822 72 A HN 0.632 nan 8.150 nan 0.000 0.443 73 E N -0.655 119.541 120.200 -0.006 0.000 2.333 73 E HA -0.089 4.261 4.350 0.000 0.000 0.198 73 E C 1.081 177.684 176.600 0.004 0.000 1.007 73 E CA 0.764 57.163 56.400 -0.001 0.000 0.845 73 E CB -0.154 29.545 29.700 -0.002 0.000 0.766 73 E HN 0.632 nan 8.360 nan 0.000 0.507 74 L N -0.959 120.268 121.223 0.006 0.000 2.693 74 L HA 0.255 4.595 4.340 0.000 0.000 0.235 74 L C 1.098 177.979 176.870 0.020 0.000 1.127 74 L CA -0.004 54.844 54.840 0.014 0.000 0.914 74 L CB 0.594 42.662 42.059 0.016 0.000 1.193 74 L HN 0.105 nan 8.230 nan 0.000 0.502 75 G N 1.701 110.509 108.800 0.014 0.000 2.249 75 G HA2 -0.239 3.721 3.960 0.000 0.000 0.273 75 G HA3 -0.239 3.721 3.960 0.000 0.000 0.273 75 G C 0.111 175.027 174.900 0.026 0.000 1.036 75 G CA 0.529 45.641 45.100 0.019 0.000 0.824 75 G HN 0.310 nan 8.290 nan 0.000 0.504 76 V N -3.921 116.003 119.914 0.016 0.000 3.046 76 V HA 0.842 4.962 4.120 0.000 0.000 0.316 76 V C -0.184 175.905 176.094 -0.007 0.000 1.104 76 V CA -1.884 60.427 62.300 0.019 0.000 1.006 76 V CB 2.191 34.033 31.823 0.032 0.000 1.058 76 V HN 0.132 nan 8.190 nan 0.000 0.440 77 N N 2.511 121.205 118.700 -0.011 0.000 2.424 77 N HA 0.565 5.305 4.740 0.000 0.000 0.271 77 N C -1.272 174.228 175.510 -0.018 0.000 0.985 77 N CA -0.297 52.733 53.050 -0.033 0.000 0.921 77 N CB 1.764 40.221 38.487 -0.050 0.000 1.149 77 N HN 0.603 nan 8.380 nan 0.000 0.492 78 I N 1.693 122.249 120.570 -0.022 0.000 2.410 78 I HA 0.321 4.491 4.170 0.000 0.000 0.286 78 I C 0.640 176.745 176.117 -0.021 0.000 1.009 78 I CA -0.964 60.329 61.300 -0.011 0.000 1.111 78 I CB 0.963 38.961 38.000 -0.003 0.000 1.262 78 I HN 0.357 nan 8.210 nan 0.000 0.443 79 A N 7.490 130.300 122.820 -0.017 0.000 2.406 79 A HA 0.614 4.934 4.320 0.000 0.000 0.243 79 A C -0.117 177.440 177.584 -0.044 0.000 1.082 79 A CA 0.082 52.100 52.037 -0.031 0.000 0.786 79 A CB 0.309 19.297 19.000 -0.020 0.000 1.029 79 A HN 0.651 nan 8.150 nan 0.000 0.495 80 I N 0.870 121.395 120.570 -0.075 0.000 2.468 80 I HA 0.465 4.635 4.170 0.000 0.000 0.284 80 I C 0.295 176.299 176.117 -0.188 0.000 1.038 80 I CA -0.070 61.174 61.300 -0.093 0.000 1.083 80 I CB 1.825 39.790 38.000 -0.059 0.000 1.223 80 I HN 0.689 nan 8.210 nan 0.000 0.443 81 A N 7.028 129.675 122.820 -0.289 0.000 2.290 81 A HA 0.666 4.986 4.320 0.000 0.000 0.310 81 A C -0.711 176.593 177.584 -0.466 0.000 1.202 81 A CA -0.428 51.248 52.037 -0.602 0.000 0.837 81 A CB 0.848 19.105 19.000 -1.239 0.000 1.139 81 A HN 0.775 nan 8.150 nan 0.000 0.509 82 L N 3.296 124.228 121.223 -0.485 0.000 2.314 82 L HA 0.240 4.580 4.340 0.000 0.000 0.275 82 L C -0.366 176.259 176.870 -0.409 0.000 1.068 82 L CA -0.501 54.046 54.840 -0.488 0.000 0.894 82 L CB 0.321 42.020 42.059 -0.600 0.000 1.275 82 L HN 0.740 nan 8.230 nan 0.000 0.432 83 D N 2.752 123.013 120.400 -0.231 0.000 2.351 83 D HA 0.048 4.688 4.640 0.000 0.000 0.251 83 D C -0.363 175.914 176.300 -0.038 0.000 1.137 83 D CA 0.114 54.110 54.000 -0.006 0.000 0.879 83 D CB 1.446 42.348 40.800 0.169 0.000 1.181 83 D HN 0.321 nan 8.370 nan 0.000 0.448 84 T N 2.768 117.315 114.554 -0.012 0.000 2.909 84 T HA 0.090 4.440 4.350 0.000 0.000 0.289 84 T C 1.213 175.943 174.700 0.050 0.000 1.005 84 T CA -0.490 61.605 62.100 -0.009 0.000 1.084 84 T CB 1.704 70.567 68.868 -0.010 0.000 0.975 84 T HN 0.442 nan 8.240 nan 0.000 0.509 85 K N 2.452 122.904 120.400 0.088 0.000 1.967 85 K HA 0.249 4.569 4.320 0.000 0.000 0.212 85 K C 1.156 177.846 176.600 0.150 0.000 1.044 85 K CA 1.551 57.897 56.287 0.099 0.000 0.942 85 K CB -0.705 31.851 32.500 0.093 0.000 0.726 85 K HN 0.895 nan 8.250 nan 0.000 0.440 86 G N -0.337 108.545 108.800 0.137 0.000 2.484 86 G HA2 -0.176 3.784 3.960 0.000 0.000 0.225 86 G HA3 -0.176 3.784 3.960 0.000 0.000 0.225 86 G C -2.479 172.502 174.900 0.134 0.000 1.250 86 G CA -0.200 45.002 45.100 0.169 0.000 0.926 86 G HN 0.339 nan 8.290 nan 0.000 0.581 87 P HA 0.372 nan 4.420 nan 0.000 0.208 87 P C -0.239 176.933 177.300 -0.212 0.000 1.837 87 P CA -0.035 63.032 63.100 -0.056 0.000 0.953 87 P CB 0.176 31.811 31.700 -0.108 0.000 1.870 88 E N 0.951 121.115 120.200 -0.061 0.000 2.354 88 E HA 0.305 4.655 4.350 0.000 0.000 0.269 88 E C -0.036 176.498 176.600 -0.109 0.000 1.036 88 E CA -0.430 55.924 56.400 -0.077 0.000 0.876 88 E CB 0.823 30.578 29.700 0.091 0.000 1.009 88 E HN 0.291 nan 8.360 nan 0.000 0.416 89 I N 3.881 124.369 120.570 -0.138 0.000 2.362 89 I HA 0.357 4.527 4.170 0.000 0.000 0.289 89 I C 0.092 176.204 176.117 -0.008 0.000 0.994 89 I CA -0.537 60.712 61.300 -0.084 0.000 1.158 89 I CB 1.154 39.069 38.000 -0.142 0.000 1.315 89 I HN 0.266 nan 8.210 nan 0.000 0.451 90 R N 3.134 123.646 120.500 0.020 0.000 2.740 90 R HA 0.527 4.867 4.340 0.000 0.000 0.282 90 R C -0.210 176.117 176.300 0.046 0.000 0.969 90 R CA -0.732 55.405 56.100 0.062 0.000 0.918 90 R CB 2.607 32.963 30.300 0.093 0.000 1.175 90 R HN 0.699 nan 8.270 nan 0.000 0.464 91 T N -1.153 113.465 114.554 0.107 0.000 2.828 91 T HA 0.341 4.691 4.350 0.000 0.000 0.290 91 T C 0.922 175.692 174.700 0.116 0.000 1.019 91 T CA -0.559 61.623 62.100 0.137 0.000 1.031 91 T CB 1.268 70.300 68.868 0.274 0.000 1.001 91 T HN 0.611 nan 8.240 nan 0.000 0.531 92 G N 0.333 109.227 108.800 0.156 0.000 2.570 92 G HA2 0.385 4.345 3.960 0.000 0.000 0.276 92 G HA3 0.385 4.345 3.960 0.000 0.000 0.276 92 G C -0.147 174.680 174.900 -0.123 0.000 1.346 92 G CA -0.780 44.434 45.100 0.190 0.000 1.034 92 G HN 0.867 nan 8.290 nan 0.000 0.512 93 Q N -1.400 118.334 119.800 -0.110 0.000 2.318 93 Q HA 0.460 4.800 4.340 0.000 0.000 0.222 93 Q C -1.328 174.466 176.000 -0.342 0.000 1.003 93 Q CA 0.061 55.786 55.803 -0.131 0.000 0.936 93 Q CB 1.332 30.063 28.738 -0.011 0.000 1.204 93 Q HN 0.347 nan 8.270 nan 0.000 0.524 94 F N -0.630 119.361 119.950 0.068 0.000 2.577 94 F HA 0.284 4.811 4.527 0.000 0.000 0.318 94 F C -0.400 175.425 175.800 0.043 0.000 1.065 94 F CA -1.102 56.931 58.000 0.054 0.000 0.929 94 F CB 1.538 40.543 39.000 0.009 0.000 1.237 94 F HN 0.124 nan 8.300 nan 0.000 0.468 95 V N 2.782 122.859 119.914 0.273 0.000 2.415 95 V HA 0.565 4.685 4.120 0.000 0.000 0.267 95 V C 0.588 176.756 176.094 0.123 0.000 1.042 95 V CA -0.198 62.194 62.300 0.154 0.000 1.000 95 V CB -0.219 31.682 31.823 0.130 0.000 1.015 95 V HN 1.075 nan 8.190 nan 0.000 0.478 96 G N 4.387 113.239 108.800 0.086 0.000 2.846 96 G HA2 0.072 4.032 3.960 0.000 0.000 0.660 96 G HA3 0.072 4.032 3.960 0.000 0.000 0.660 96 G C 0.822 175.762 174.900 0.067 0.000 1.464 96 G CA -0.137 44.996 45.100 0.056 0.000 0.891 96 G HN 1.306 nan 8.290 nan 0.000 0.552 97 G N 0.249 109.068 108.800 0.032 0.000 2.732 97 G HA2 0.027 3.987 3.960 0.000 0.000 0.222 97 G HA3 0.027 3.987 3.960 0.000 0.000 0.222 97 G C 0.760 175.678 174.900 0.030 0.000 1.203 97 G CA 2.932 48.047 45.100 0.026 0.000 0.780 97 G HN 1.717 nan 8.290 nan 0.000 0.621 98 D N -2.520 117.839 120.400 -0.069 0.000 3.096 98 D HA 0.691 5.331 4.640 0.000 0.000 0.277 98 D C 0.884 176.866 176.300 -0.530 0.000 1.256 98 D CA 0.163 53.994 54.000 -0.280 0.000 1.044 98 D CB 0.478 41.143 40.800 -0.226 0.000 1.318 98 D HN 0.301 nan 8.370 nan 0.000 0.622 99 A N -0.673 121.717 122.820 -0.717 0.000 2.016 99 A HA 0.568 4.888 4.320 0.000 0.000 0.202 99 A C 0.371 177.770 177.584 -0.308 0.000 1.632 99 A CA 1.122 52.770 52.037 -0.649 0.000 0.891 99 A CB -0.428 17.975 19.000 -0.994 0.000 1.103 99 A HN 1.507 nan 8.150 nan 0.000 0.547 100 V N -2.006 117.740 119.914 -0.280 0.000 5.931 100 V HA -0.166 3.954 4.120 0.000 0.000 0.317 100 V C -0.518 175.488 176.094 -0.146 0.000 0.562 100 V CA 0.564 62.750 62.300 -0.189 0.000 1.035 100 V CB -3.007 28.729 31.823 -0.145 0.000 1.148 100 V HN 0.479 nan 8.190 nan 0.000 0.523 101 M N 3.950 123.463 119.600 -0.146 0.000 2.364 101 M HA 0.424 4.904 4.480 0.000 0.000 0.342 101 M C 0.660 176.917 176.300 -0.070 0.000 1.601 101 M CA 0.771 56.023 55.300 -0.081 0.000 1.156 101 M CB 0.191 32.755 32.600 -0.059 0.000 1.912 101 M HN 0.719 nan 8.290 nan 0.000 0.460 102 E N 2.405 122.576 120.200 -0.048 0.000 2.280 102 E HA 0.237 4.587 4.350 0.000 0.000 0.264 102 E C 0.634 177.221 176.600 -0.022 0.000 1.064 102 E CA -0.403 55.971 56.400 -0.043 0.000 0.900 102 E CB 1.171 30.850 29.700 -0.035 0.000 1.123 102 E HN 0.575 nan 8.360 nan 0.000 0.418 103 R N 1.282 121.770 120.500 -0.020 0.000 2.127 103 R HA -0.084 4.256 4.340 0.000 0.000 0.219 103 R C 1.821 178.119 176.300 -0.004 0.000 1.133 103 R CA 1.707 57.800 56.100 -0.010 0.000 0.890 103 R CB -1.019 29.275 30.300 -0.010 0.000 0.804 103 R HN 0.648 nan 8.270 nan 0.000 0.443 104 G N 0.459 109.256 108.800 -0.004 0.000 2.687 104 G HA2 -0.044 3.916 3.960 0.000 0.000 0.209 104 G HA3 -0.044 3.916 3.960 0.000 0.000 0.209 104 G C 0.182 175.081 174.900 -0.002 0.000 1.146 104 G CA 0.507 45.606 45.100 -0.002 0.000 0.787 104 G HN 0.600 nan 8.290 nan 0.000 0.532 105 A N 0.145 122.965 122.820 0.000 0.000 2.462 105 A HA 0.536 4.856 4.320 0.000 0.000 0.243 105 A C 0.627 178.204 177.584 -0.011 0.000 1.076 105 A CA 0.075 52.115 52.037 0.005 0.000 0.773 105 A CB 0.343 19.353 19.000 0.016 0.000 1.010 105 A HN 0.180 nan 8.150 nan 0.000 0.493 106 T N 1.592 116.136 114.554 -0.017 0.000 2.837 106 T HA 0.527 4.877 4.350 0.000 0.000 0.285 106 T C 0.123 174.774 174.700 -0.082 0.000 0.984 106 T CA -0.053 61.996 62.100 -0.085 0.000 1.049 106 T CB 0.339 69.155 68.868 -0.087 0.000 0.947 106 T HN 1.193 nan 8.240 nan 0.000 0.472 107 C N 1.751 120.928 119.300 -0.204 0.000 3.154 107 C HA 0.856 5.316 4.460 0.000 0.000 0.312 107 C C -1.798 172.935 174.990 -0.428 0.000 1.349 107 C CA -1.303 57.652 59.018 -0.106 0.000 1.518 107 C CB 0.260 28.062 27.740 0.103 0.000 1.934 107 C HN 0.809 nan 8.230 nan 0.000 0.462 108 Y N 0.354 120.616 120.300 -0.064 0.000 2.361 108 Y HA 0.637 5.187 4.550 0.000 0.000 0.337 108 Y C -0.160 175.528 175.900 -0.354 0.000 0.965 108 Y CA -0.747 57.247 58.100 -0.176 0.000 1.091 108 Y CB 2.131 40.496 38.460 -0.158 0.000 1.182 108 Y HN 0.636 nan 8.280 nan 0.000 0.450 109 V N 3.316 123.059 119.914 -0.285 0.000 2.350 109 V HA 0.493 4.613 4.120 0.000 0.000 0.285 109 V C -0.264 175.662 176.094 -0.280 0.000 1.014 109 V CA -0.840 61.176 62.300 -0.473 0.000 0.831 109 V CB 1.162 32.683 31.823 -0.503 0.000 1.000 109 V HN 0.852 nan 8.190 nan 0.000 0.433 110 T N 0.503 114.901 114.554 -0.260 0.000 2.945 110 T HA 0.438 4.788 4.350 0.000 0.000 0.286 110 T C 1.001 175.690 174.700 -0.018 0.000 1.025 110 T CA 0.056 62.082 62.100 -0.123 0.000 1.039 110 T CB 1.743 70.523 68.868 -0.146 0.000 1.068 110 T HN 0.767 nan 8.240 nan 0.000 0.497 111 T N -2.958 111.619 114.554 0.039 0.000 3.023 111 T HA 0.141 4.491 4.350 0.000 0.000 0.253 111 T C 0.330 175.212 174.700 0.303 0.000 1.038 111 T CA -0.229 61.927 62.100 0.093 0.000 0.962 111 T CB -0.258 68.601 68.868 -0.014 0.000 1.018 111 T HN 0.598 nan 8.240 nan 0.000 0.521 112 D N 3.854 124.404 120.400 0.251 0.000 2.382 112 D HA 0.133 4.773 4.640 0.000 0.000 0.259 112 D C -0.952 175.466 176.300 0.196 0.000 1.224 112 D CA -2.154 51.980 54.000 0.223 0.000 0.894 112 D CB 1.388 42.319 40.800 0.219 0.000 1.127 112 D HN 0.068 nan 8.370 nan 0.000 0.487 113 P HA -0.174 nan 4.420 nan 0.000 0.220 113 P C 1.120 178.191 177.300 -0.382 0.000 1.148 113 P CA 0.970 63.842 63.100 -0.380 0.000 0.803 113 P CB 0.045 31.653 31.700 -0.154 0.000 0.782 114 A N 0.024 122.746 122.820 -0.165 0.000 1.940 114 A HA -0.202 4.118 4.320 0.000 0.000 0.221 114 A C 1.727 179.125 177.584 -0.311 0.000 1.190 114 A CA 1.603 53.506 52.037 -0.224 0.000 0.647 114 A CB -1.937 16.929 19.000 -0.223 0.000 0.821 114 A HN 0.177 nan 8.150 nan 0.000 0.457 115 F N -0.369 119.465 119.950 -0.193 0.000 2.725 115 F HA 0.308 4.835 4.527 0.000 0.000 0.303 115 F C 2.117 177.825 175.800 -0.155 0.000 1.167 115 F CA 0.094 58.029 58.000 -0.109 0.000 1.403 115 F CB -0.243 38.767 39.000 0.016 0.000 1.077 115 F HN 0.285 nan 8.300 nan 0.000 0.537 116 A N 0.734 123.391 122.820 -0.272 0.000 1.832 116 A HA -0.183 4.137 4.320 0.000 0.000 0.214 116 A C 2.179 179.721 177.584 -0.069 0.000 1.204 116 A CA 1.808 53.701 52.037 -0.240 0.000 0.606 116 A CB -0.744 17.996 19.000 -0.434 0.000 0.849 116 A HN 0.398 nan 8.150 nan 0.000 0.445 117 D N -0.886 119.456 120.400 -0.096 0.000 2.363 117 D HA -0.027 4.613 4.640 0.000 0.000 0.226 117 D C 0.518 176.797 176.300 -0.035 0.000 1.020 117 D CA 0.688 54.655 54.000 -0.055 0.000 0.892 117 D CB -0.085 40.678 40.800 -0.062 0.000 0.900 117 D HN 0.426 nan 8.370 nan 0.000 0.531 118 K N 0.379 120.760 120.400 -0.032 0.000 3.278 118 K HA 0.342 4.662 4.320 0.000 0.000 0.200 118 K C 0.025 176.684 176.600 0.099 0.000 1.107 118 K CA -0.377 55.914 56.287 0.006 0.000 0.923 118 K CB 1.534 34.003 32.500 -0.053 0.000 0.787 118 K HN 0.043 nan 8.250 nan 0.000 0.481 119 G N 0.134 108.995 108.800 0.102 0.000 2.400 119 G HA2 0.302 4.262 3.960 0.000 0.000 0.301 119 G HA3 0.302 4.262 3.960 0.000 0.000 0.301 119 G C -0.397 174.690 174.900 0.311 0.000 1.154 119 G CA 0.019 45.232 45.100 0.189 0.000 0.852 119 G HN 0.066 nan 8.290 nan 0.000 0.511 120 T N -0.994 113.817 114.554 0.427 0.000 2.883 120 T HA 0.398 4.748 4.350 0.000 0.000 0.284 120 T C 1.470 176.477 174.700 0.511 0.000 1.041 120 T CA -0.467 61.898 62.100 0.441 0.000 1.007 120 T CB 1.305 70.342 68.868 0.281 0.000 1.220 120 T HN 0.517 nan 8.240 nan 0.000 0.552 121 K N 0.517 121.092 120.400 0.292 0.000 2.504 121 K HA 0.146 4.466 4.320 0.000 0.000 0.195 121 K C 0.723 177.489 176.600 0.276 0.000 1.036 121 K CA 1.241 57.653 56.287 0.208 0.000 0.984 121 K CB 0.134 32.645 32.500 0.019 0.000 0.788 121 K HN 0.304 nan 8.250 nan 0.000 0.488 122 D N 0.267 120.834 120.400 0.278 0.000 2.324 122 D HA 0.049 4.689 4.640 0.000 0.000 0.212 122 D C -0.322 176.168 176.300 0.315 0.000 0.984 122 D CA 0.782 54.939 54.000 0.262 0.000 0.885 122 D CB 0.406 41.322 40.800 0.194 0.000 0.996 122 D HN 0.277 nan 8.370 nan 0.000 0.505 123 K N 0.386 120.969 120.400 0.306 0.000 2.588 123 K HA 0.371 4.691 4.320 0.000 0.000 0.250 123 K C -1.765 174.993 176.600 0.263 0.000 0.972 123 K CA -0.734 55.658 56.287 0.175 0.000 0.821 123 K CB 0.957 33.427 32.500 -0.050 0.000 1.249 123 K HN -0.101 nan 8.250 nan 0.000 0.442 124 F N 1.317 121.308 119.950 0.068 0.000 2.626 124 F HA 0.534 5.061 4.527 0.000 0.000 0.311 124 F C -1.603 174.234 175.800 0.062 0.000 1.088 124 F CA -1.381 56.660 58.000 0.067 0.000 0.949 124 F CB 0.629 39.679 39.000 0.082 0.000 1.322 124 F HN 0.426 nan 8.300 nan 0.000 0.461 125 Y N 2.728 123.077 120.300 0.083 0.000 2.304 125 Y HA 0.692 5.242 4.550 0.000 0.000 0.327 125 Y C -0.906 175.027 175.900 0.055 0.000 1.209 125 Y CA -1.258 56.858 58.100 0.027 0.000 1.299 125 Y CB 0.792 39.303 38.460 0.086 0.000 1.249 125 Y HN 0.652 nan 8.280 nan 0.000 0.519 126 I N 5.179 125.361 120.570 -0.646 0.000 2.533 126 I HA 0.151 4.321 4.170 0.000 0.000 0.290 126 I C -0.132 175.399 176.117 -0.977 0.000 1.056 126 I CA -0.671 60.273 61.300 -0.593 0.000 1.057 126 I CB 2.091 39.956 38.000 -0.225 0.000 1.240 126 I HN 0.758 nan 8.210 nan 0.000 0.423 127 D N 4.409 124.403 120.400 -0.676 0.000 2.317 127 D HA -0.205 4.435 4.640 0.000 0.000 0.211 127 D C 0.570 176.836 176.300 -0.056 0.000 0.966 127 D CA 0.583 54.349 54.000 -0.390 0.000 0.876 127 D CB -0.054 40.726 40.800 -0.033 0.000 0.927 127 D HN 0.309 nan 8.370 nan 0.000 0.519 128 Y N 1.940 122.136 120.300 -0.172 0.000 2.697 128 Y HA 0.119 4.669 4.550 0.000 0.000 0.349 128 Y C 1.375 177.238 175.900 -0.063 0.000 1.120 128 Y CA -0.552 57.494 58.100 -0.089 0.000 1.468 128 Y CB 0.616 39.026 38.460 -0.084 0.000 1.182 128 Y HN -0.184 nan 8.280 nan 0.000 0.525 129 Q N 3.290 122.968 119.800 -0.204 0.000 2.050 129 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 129 Q C 0.832 176.584 176.000 -0.413 0.000 0.980 129 Q CA 1.845 57.518 55.803 -0.216 0.000 0.840 129 Q CB -0.083 28.603 28.738 -0.087 0.000 0.898 129 Q HN 0.695 nan 8.270 nan 0.000 0.424 130 N N 0.502 118.735 118.700 -0.779 0.000 2.375 130 N HA -0.019 4.721 4.740 0.000 0.000 0.220 130 N C 0.955 176.034 175.510 -0.718 0.000 1.170 130 N CA -0.012 52.649 53.050 -0.649 0.000 0.833 130 N CB 0.148 38.364 38.487 -0.452 0.000 1.069 130 N HN 0.205 nan 8.380 nan 0.000 0.479 131 L N 1.167 121.997 121.223 -0.656 0.000 1.961 131 L HA -0.200 4.140 4.340 0.000 0.000 0.210 131 L C 2.249 179.080 176.870 -0.065 0.000 1.072 131 L CA 1.713 56.420 54.840 -0.222 0.000 0.749 131 L CB -0.693 41.316 42.059 -0.083 0.000 0.889 131 L HN 0.180 nan 8.230 nan 0.000 0.432 132 S N -1.233 114.442 115.700 -0.041 0.000 2.440 132 S HA -0.214 4.256 4.470 0.000 0.000 0.238 132 S C 1.805 176.481 174.600 0.127 0.000 1.010 132 S CA 1.286 59.553 58.200 0.112 0.000 0.972 132 S CB -0.628 62.654 63.200 0.136 0.000 0.774 132 S HN 0.485 nan 8.310 nan 0.000 0.501 133 K N 0.184 120.579 120.400 -0.008 0.000 2.400 133 K HA 0.268 4.588 4.320 0.000 0.000 0.194 133 K C 1.088 177.694 176.600 0.009 0.000 1.033 133 K CA 0.388 56.661 56.287 -0.023 0.000 1.021 133 K CB 0.269 32.732 32.500 -0.063 0.000 0.808 133 K HN 0.286 nan 8.250 nan 0.000 0.505 134 V N 1.124 121.060 119.914 0.037 0.000 3.253 134 V HA 0.138 4.258 4.120 0.000 0.000 0.320 134 V C -0.843 175.298 176.094 0.079 0.000 1.442 134 V CA -0.107 62.235 62.300 0.070 0.000 1.097 134 V CB 1.122 33.023 31.823 0.129 0.000 1.008 134 V HN -0.198 nan 8.190 nan 0.000 0.463 135 V N 2.582 122.547 119.914 0.086 0.000 2.443 135 V HA 0.521 4.641 4.120 0.000 0.000 0.293 135 V C 0.110 176.247 176.094 0.072 0.000 1.021 135 V CA -0.774 61.561 62.300 0.059 0.000 0.848 135 V CB 1.837 33.675 31.823 0.025 0.000 0.998 135 V HN 0.361 nan 8.190 nan 0.000 0.424 136 R N 5.437 125.962 120.500 0.040 0.000 2.531 136 R HA 0.396 4.736 4.340 0.000 0.000 0.273 136 R C -2.481 173.802 176.300 -0.028 0.000 1.070 136 R CA -1.682 54.441 56.100 0.038 0.000 1.112 136 R CB 0.836 31.148 30.300 0.020 0.000 1.049 136 R HN 0.411 nan 8.270 nan 0.000 0.508 137 P HA 0.033 nan 4.420 nan 0.000 0.276 137 P C 0.402 177.641 177.300 -0.102 0.000 1.235 137 P CA 0.390 63.434 63.100 -0.094 0.000 0.772 137 P CB 1.138 32.799 31.700 -0.064 0.000 0.871 138 G N 2.867 111.568 108.800 -0.165 0.000 2.352 138 G HA2 -0.173 3.787 3.960 0.000 0.000 0.204 138 G HA3 -0.173 3.787 3.960 0.000 0.000 0.204 138 G C 0.170 174.866 174.900 -0.340 0.000 1.004 138 G CA -0.533 44.435 45.100 -0.219 0.000 0.648 138 G HN 0.582 nan 8.290 nan 0.000 0.491 139 N N 0.183 118.751 118.700 -0.219 0.000 2.479 139 N HA 0.406 5.146 4.740 0.000 0.000 0.257 139 N C -0.702 174.669 175.510 -0.233 0.000 1.232 139 N CA 0.232 53.186 53.050 -0.160 0.000 0.920 139 N CB 0.380 38.843 38.487 -0.040 0.000 1.105 139 N HN 0.297 nan 8.380 nan 0.000 0.444 140 Y N 0.938 121.296 120.300 0.096 0.000 2.334 140 Y HA 0.397 4.947 4.550 0.000 0.000 0.328 140 Y C 0.446 176.475 175.900 0.214 0.000 1.130 140 Y CA -0.576 57.622 58.100 0.164 0.000 1.163 140 Y CB 0.927 39.563 38.460 0.293 0.000 1.207 140 Y HN 0.263 nan 8.280 nan 0.000 0.471 141 I N 2.876 123.651 120.570 0.342 0.000 2.437 141 I HA 0.207 4.377 4.170 0.000 0.000 0.298 141 I C -1.189 175.182 176.117 0.423 0.000 0.984 141 I CA -0.783 60.699 61.300 0.303 0.000 1.214 141 I CB 0.950 39.048 38.000 0.163 0.000 1.365 141 I HN 0.467 nan 8.210 nan 0.000 0.469 142 Y N 6.442 126.795 120.300 0.088 0.000 2.575 142 Y HA 0.481 5.031 4.550 0.000 0.000 0.326 142 Y C 0.092 176.040 175.900 0.079 0.000 0.979 142 Y CA -0.875 57.270 58.100 0.075 0.000 1.286 142 Y CB 0.639 39.129 38.460 0.049 0.000 1.093 142 Y HN 0.272 nan 8.280 nan 0.000 0.501 143 I N 2.602 123.285 120.570 0.189 0.000 2.532 143 I HA 0.160 4.330 4.170 0.000 0.000 0.292 143 I C 0.004 176.192 176.117 0.117 0.000 1.014 143 I CA -0.574 60.823 61.300 0.162 0.000 1.340 143 I CB 0.868 38.971 38.000 0.171 0.000 1.422 143 I HN 0.504 nan 8.210 nan 0.000 0.528 144 D N 4.374 124.843 120.400 0.116 0.000 3.620 144 D HA -0.209 4.431 4.640 0.000 0.000 0.237 144 D C 0.155 176.504 176.300 0.082 0.000 1.111 144 D CA 0.633 54.687 54.000 0.089 0.000 1.070 144 D CB -0.709 40.126 40.800 0.058 0.000 0.891 144 D HN 0.771 nan 8.370 nan 0.000 0.412 145 D N 1.022 121.483 120.400 0.103 0.000 2.997 145 D HA -0.184 4.456 4.640 0.000 0.000 0.226 145 D C 1.070 177.440 176.300 0.116 0.000 1.189 145 D CA 2.830 56.892 54.000 0.102 0.000 0.834 145 D CB -1.190 39.653 40.800 0.072 0.000 1.105 145 D HN 1.242 nan 8.370 nan 0.000 0.415 146 G N -0.276 108.609 108.800 0.142 0.000 2.272 146 G HA2 -0.288 3.672 3.960 0.000 0.000 0.280 146 G HA3 -0.288 3.672 3.960 0.000 0.000 0.280 146 G C 0.838 175.741 174.900 0.003 0.000 1.067 146 G CA 0.406 45.606 45.100 0.168 0.000 0.902 146 G HN 0.847 nan 8.290 nan 0.000 0.500 147 I N -3.028 117.529 120.570 -0.021 0.000 4.018 147 I HA 0.572 4.742 4.170 0.000 0.000 0.337 147 I C 0.508 176.584 176.117 -0.069 0.000 1.327 147 I CA -0.386 60.876 61.300 -0.064 0.000 1.100 147 I CB 0.480 38.443 38.000 -0.062 0.000 1.025 147 I HN 0.163 nan 8.210 nan 0.000 0.396 148 L N 2.948 124.137 121.223 -0.056 0.000 2.294 148 L HA 0.604 4.944 4.340 0.000 0.000 0.283 148 L C -0.943 175.869 176.870 -0.097 0.000 1.015 148 L CA -0.544 54.270 54.840 -0.043 0.000 0.831 148 L CB 1.261 43.325 42.059 0.008 0.000 1.217 148 L HN 0.068 nan 8.230 nan 0.000 0.420 149 I N 6.463 126.946 120.570 -0.145 0.000 2.354 149 I HA 0.315 4.485 4.170 0.000 0.000 0.286 149 I C -0.391 175.728 176.117 0.004 0.000 1.007 149 I CA -0.472 60.709 61.300 -0.198 0.000 1.167 149 I CB 1.138 38.877 38.000 -0.433 0.000 1.320 149 I HN 0.487 nan 8.210 nan 0.000 0.458 150 L N 5.907 127.182 121.223 0.087 0.000 2.399 150 L HA 0.462 4.802 4.340 0.000 0.000 0.266 150 L C -0.063 176.901 176.870 0.157 0.000 1.114 150 L CA -0.509 54.395 54.840 0.107 0.000 0.804 150 L CB 1.158 43.275 42.059 0.096 0.000 1.146 150 L HN 0.593 nan 8.230 nan 0.000 0.451 151 Q N 1.275 121.103 119.800 0.047 0.000 2.310 151 Q HA 0.390 4.730 4.340 0.000 0.000 0.270 151 Q C -1.370 174.535 176.000 -0.158 0.000 1.025 151 Q CA -0.654 55.074 55.803 -0.125 0.000 0.772 151 Q CB 2.374 30.998 28.738 -0.190 0.000 1.253 151 Q HN 0.446 nan 8.270 nan 0.000 0.450 152 V N 4.240 124.039 119.914 -0.192 0.000 2.655 152 V HA -0.015 4.105 4.120 0.000 0.000 0.300 152 V C 0.648 176.633 176.094 -0.182 0.000 1.044 152 V CA 0.245 62.434 62.300 -0.184 0.000 1.095 152 V CB 1.319 33.032 31.823 -0.184 0.000 0.952 152 V HN 0.890 nan 8.190 nan 0.000 0.485 153 Q N 2.124 121.817 119.800 -0.179 0.000 2.548 153 Q HA 0.239 4.579 4.340 0.000 0.000 0.230 153 Q C 0.722 176.651 176.000 -0.119 0.000 0.899 153 Q CA 0.942 56.661 55.803 -0.140 0.000 0.936 153 Q CB 1.094 29.751 28.738 -0.135 0.000 1.114 153 Q HN 0.976 nan 8.270 nan 0.000 0.606 154 S N -0.996 114.614 115.700 -0.149 0.000 2.694 154 S HA 0.360 4.830 4.470 0.000 0.000 0.273 154 S C -1.155 173.323 174.600 -0.203 0.000 1.180 154 S CA -0.921 57.213 58.200 -0.110 0.000 0.864 154 S CB 0.926 64.121 63.200 -0.009 0.000 1.198 154 S HN 0.184 nan 8.310 nan 0.000 0.499 155 H N 1.073 120.132 119.070 -0.018 0.000 2.597 155 H HA 0.404 4.960 4.556 0.000 0.000 0.303 155 H C 0.784 176.121 175.328 0.015 0.000 1.057 155 H CA -0.191 55.852 56.048 -0.009 0.000 1.261 155 H CB 1.513 31.265 29.762 -0.015 0.000 1.397 155 H HN 0.836 nan 8.280 nan 0.000 0.461 156 E N 2.340 122.611 120.200 0.119 0.000 2.106 156 E HA -0.130 4.220 4.350 0.000 0.000 0.192 156 E C -0.361 176.287 176.600 0.080 0.000 0.984 156 E CA 1.171 57.640 56.400 0.115 0.000 0.806 156 E CB 0.577 30.372 29.700 0.159 0.000 0.750 156 E HN 0.796 nan 8.360 nan 0.000 0.458 157 D N -2.871 117.580 120.400 0.085 0.000 2.838 157 D HA -0.066 4.574 4.640 0.000 0.000 0.334 157 D C 0.413 176.757 176.300 0.074 0.000 1.315 157 D CA -0.336 53.700 54.000 0.059 0.000 0.917 157 D CB -0.136 40.682 40.800 0.030 0.000 1.435 157 D HN -0.009 nan 8.370 nan 0.000 0.517 158 E N -0.689 119.529 120.200 0.031 0.000 2.267 158 E HA -0.268 4.082 4.350 0.000 0.000 0.197 158 E C 0.902 177.524 176.600 0.036 0.000 0.998 158 E CA 1.325 57.734 56.400 0.015 0.000 0.830 158 E CB -0.368 29.326 29.700 -0.010 0.000 0.751 158 E HN 0.506 nan 8.360 nan 0.000 0.491 159 Q N 0.189 120.011 119.800 0.037 0.000 2.189 159 Q HA 0.163 4.503 4.340 0.000 0.000 0.223 159 Q C -0.430 175.573 176.000 0.005 0.000 0.828 159 Q CA 0.182 55.999 55.803 0.023 0.000 0.967 159 Q CB 1.679 30.436 28.738 0.032 0.000 1.139 159 Q HN 0.052 nan 8.270 nan 0.000 0.497 160 T N 0.922 115.487 114.554 0.017 0.000 2.848 160 T HA 0.540 4.890 4.350 0.000 0.000 0.285 160 T C -0.731 173.965 174.700 -0.007 0.000 0.995 160 T CA -0.544 61.550 62.100 -0.010 0.000 0.970 160 T CB 1.519 70.384 68.868 -0.004 0.000 0.976 160 T HN 0.028 nan 8.240 nan 0.000 0.441 161 L N 2.288 123.464 121.223 -0.077 0.000 2.313 161 L HA 0.474 4.814 4.340 0.000 0.000 0.283 161 L C 0.570 177.314 176.870 -0.210 0.000 1.013 161 L CA -0.869 53.871 54.840 -0.168 0.000 0.816 161 L CB 1.698 43.618 42.059 -0.231 0.000 1.236 161 L HN 0.687 nan 8.230 nan 0.000 0.419 162 E N 2.456 122.516 120.200 -0.233 0.000 2.366 162 E HA 0.182 4.532 4.350 0.000 0.000 0.266 162 E C -1.366 175.022 176.600 -0.353 0.000 1.015 162 E CA -0.182 55.959 56.400 -0.432 0.000 0.906 162 E CB 0.707 30.268 29.700 -0.233 0.000 0.979 162 E HN 0.567 nan 8.360 nan 0.000 0.443 163 C N 3.633 122.694 119.300 -0.398 0.000 2.609 163 C HA 0.332 4.792 4.460 0.000 0.000 0.313 163 C C 0.188 175.071 174.990 -0.179 0.000 1.175 163 C CA -0.720 58.158 59.018 -0.233 0.000 1.434 163 C CB 1.661 29.298 27.740 -0.172 0.000 2.005 163 C HN 0.698 nan 8.230 nan 0.000 0.471 164 T N 1.927 116.413 114.554 -0.114 0.000 2.889 164 T HA 0.516 4.866 4.350 0.000 0.000 0.291 164 T C -0.293 174.395 174.700 -0.020 0.000 0.995 164 T CA -0.038 62.023 62.100 -0.065 0.000 1.092 164 T CB 0.559 69.396 68.868 -0.052 0.000 0.954 164 T HN 0.479 nan 8.240 nan 0.000 0.506 165 V N 5.192 125.105 119.914 -0.003 0.000 2.439 165 V HA 0.306 4.426 4.120 0.000 0.000 0.282 165 V C 1.051 177.158 176.094 0.021 0.000 1.039 165 V CA -0.247 62.065 62.300 0.019 0.000 0.913 165 V CB 1.548 33.383 31.823 0.020 0.000 0.983 165 V HN 1.090 nan 8.190 nan 0.000 0.460 166 T N 2.736 117.306 114.554 0.027 0.000 3.082 166 T HA 0.083 4.433 4.350 0.000 0.000 0.235 166 T C 0.757 175.451 174.700 -0.010 0.000 0.991 166 T CA 0.154 62.267 62.100 0.022 0.000 1.220 166 T CB -0.050 68.844 68.868 0.044 0.000 0.909 166 T HN 0.509 nan 8.240 nan 0.000 0.424 167 N N 2.556 121.237 118.700 -0.031 0.000 2.455 167 N HA 0.266 5.006 4.740 0.000 0.000 0.280 167 N C -0.818 174.687 175.510 -0.008 0.000 1.055 167 N CA -0.302 52.729 53.050 -0.032 0.000 0.961 167 N CB 0.865 39.312 38.487 -0.066 0.000 1.121 167 N HN 0.263 nan 8.380 nan 0.000 0.476 168 S N 3.098 118.799 115.700 0.002 0.000 2.466 168 S HA 0.316 4.786 4.470 0.000 0.000 0.313 168 S C -0.680 173.929 174.600 0.016 0.000 1.078 168 S CA -0.679 57.515 58.200 -0.010 0.000 1.115 168 S CB 0.168 63.347 63.200 -0.036 0.000 1.006 168 S HN 0.597 nan 8.310 nan 0.000 0.487 169 H N 1.625 120.660 119.070 -0.058 0.000 2.947 169 H HA 0.300 4.856 4.556 0.000 0.000 0.354 169 H C -0.367 174.907 175.328 -0.090 0.000 1.085 169 H CA -0.209 55.800 56.048 -0.066 0.000 1.253 169 H CB 2.093 31.822 29.762 -0.056 0.000 1.757 169 H HN 0.733 nan 8.280 nan 0.000 0.523 170 T N 4.338 118.817 114.554 -0.125 0.000 2.923 170 T HA 0.217 4.567 4.350 0.000 0.000 0.304 170 T C 0.478 175.143 174.700 -0.058 0.000 1.044 170 T CA -0.049 61.978 62.100 -0.121 0.000 1.141 170 T CB -0.489 68.283 68.868 -0.161 0.000 1.023 170 T HN 0.460 nan 8.240 nan 0.000 0.533 171 I N 1.970 122.418 120.570 -0.204 0.000 2.509 171 I HA 0.609 4.779 4.170 0.000 0.000 0.293 171 I C 0.415 176.397 176.117 -0.225 0.000 1.020 171 I CA -1.009 60.183 61.300 -0.180 0.000 1.088 171 I CB 2.152 40.047 38.000 -0.175 0.000 1.267 171 I HN 0.445 nan 8.210 nan 0.000 0.430 172 S N 2.641 118.305 115.700 -0.060 0.000 2.632 172 S HA 0.079 4.549 4.470 0.000 0.000 0.254 172 S C -0.044 174.658 174.600 0.170 0.000 1.291 172 S CA -0.342 57.866 58.200 0.013 0.000 0.974 172 S CB 0.100 63.326 63.200 0.042 0.000 1.016 172 S HN 0.701 nan 8.310 nan 0.000 0.579 173 D N 0.992 121.520 120.400 0.212 0.000 2.449 173 D HA 0.086 4.726 4.640 0.000 0.000 0.236 173 D C -0.063 176.362 176.300 0.208 0.000 1.149 173 D CA 0.549 54.709 54.000 0.266 0.000 0.878 173 D CB 0.061 40.951 40.800 0.150 0.000 1.198 173 D HN 0.332 nan 8.370 nan 0.000 0.446 174 R N 1.388 121.997 120.500 0.181 0.000 2.533 174 R HA -0.212 4.128 4.340 0.000 0.000 0.280 174 R C -0.284 176.115 176.300 0.165 0.000 0.989 174 R CA 0.646 56.838 56.100 0.153 0.000 0.864 174 R CB -0.791 29.594 30.300 0.141 0.000 2.274 174 R HN 0.289 nan 8.270 nan 0.000 0.522 175 R N 0.960 121.561 120.500 0.168 0.000 2.803 175 R HA 0.342 4.682 4.340 0.000 0.000 0.276 175 R C 0.449 176.834 176.300 0.142 0.000 0.978 175 R CA -0.621 55.572 56.100 0.154 0.000 0.939 175 R CB 1.503 31.891 30.300 0.146 0.000 1.179 175 R HN 0.486 nan 8.270 nan 0.000 0.472 176 G N 1.129 110.010 108.800 0.135 0.000 2.255 176 G HA2 0.231 4.191 3.960 0.000 0.000 0.267 176 G HA3 0.231 4.191 3.960 0.000 0.000 0.267 176 G C 0.029 174.996 174.900 0.113 0.000 1.177 176 G CA -0.235 44.938 45.100 0.121 0.000 1.027 176 G HN 0.220 nan 8.290 nan 0.000 0.437 177 V N 4.480 124.443 119.914 0.081 0.000 2.439 177 V HA 0.355 4.475 4.120 0.000 0.000 0.282 177 V C 0.044 176.149 176.094 0.019 0.000 1.039 177 V CA -1.036 61.313 62.300 0.083 0.000 0.913 177 V CB 1.100 32.970 31.823 0.078 0.000 0.983 177 V HN 0.728 nan 8.190 nan 0.000 0.460 178 N N 4.634 123.367 118.700 0.056 0.000 2.238 178 N HA 0.645 5.385 4.740 0.000 0.000 0.302 178 N C -1.353 174.141 175.510 -0.026 0.000 1.072 178 N CA -0.615 52.417 53.050 -0.031 0.000 0.792 178 N CB 3.027 41.490 38.487 -0.040 0.000 1.425 178 N HN 0.449 nan 8.380 nan 0.000 0.478 179 L N 2.370 123.538 121.223 -0.091 0.000 2.408 179 L HA 0.344 4.684 4.340 0.000 0.000 0.257 179 L C -2.260 174.556 176.870 -0.091 0.000 1.053 179 L CA -1.568 53.242 54.840 -0.049 0.000 0.922 179 L CB 1.325 43.370 42.059 -0.023 0.000 1.261 179 L HN 0.243 nan 8.230 nan 0.000 0.458 180 P HA 0.085 nan 4.420 nan 0.000 0.267 180 P C 0.817 178.101 177.300 -0.026 0.000 1.209 180 P CA 0.545 63.560 63.100 -0.142 0.000 0.763 180 P CB 1.147 32.688 31.700 -0.265 0.000 0.816 181 G N 1.906 110.702 108.800 -0.006 0.000 2.198 181 G HA2 -0.190 3.770 3.960 0.000 0.000 0.257 181 G HA3 -0.190 3.770 3.960 0.000 0.000 0.257 181 G C -0.078 174.833 174.900 0.019 0.000 1.042 181 G CA -0.189 44.923 45.100 0.020 0.000 0.791 181 G HN 0.712 nan 8.290 nan 0.000 0.502 182 C N -0.714 118.591 119.300 0.008 0.000 2.802 182 C HA 0.588 5.048 4.460 0.000 0.000 0.307 182 C C -0.083 174.911 174.990 0.006 0.000 1.222 182 C CA -1.133 57.897 59.018 0.019 0.000 1.580 182 C CB 1.898 29.661 27.740 0.037 0.000 2.119 182 C HN 0.441 nan 8.230 nan 0.000 0.479 183 D N 1.623 122.036 120.400 0.023 0.000 2.435 183 D HA 0.264 4.904 4.640 0.000 0.000 0.230 183 D C -0.060 176.254 176.300 0.025 0.000 1.215 183 D CA 0.206 54.214 54.000 0.014 0.000 0.947 183 D CB 0.455 41.269 40.800 0.024 0.000 1.048 183 D HN 0.289 nan 8.370 nan 0.000 0.512 184 V N 3.306 123.188 119.914 -0.054 0.000 2.390 184 V HA -0.029 4.091 4.120 0.000 0.000 0.260 184 V C 0.966 177.006 176.094 -0.090 0.000 1.043 184 V CA -0.207 61.995 62.300 -0.163 0.000 1.047 184 V CB 0.088 31.710 31.823 -0.336 0.000 1.066 184 V HN 0.495 nan 8.190 nan 0.000 0.481 185 D N 3.571 124.000 120.400 0.048 0.000 2.358 185 D HA -0.045 4.595 4.640 0.000 0.000 0.241 185 D C 0.412 176.733 176.300 0.036 0.000 1.094 185 D CA 0.145 54.184 54.000 0.064 0.000 0.907 185 D CB -0.151 40.721 40.800 0.120 0.000 0.893 185 D HN 0.504 nan 8.370 nan 0.000 0.528 186 L N 0.763 121.965 121.223 -0.035 0.000 2.410 186 L HA 0.263 4.603 4.340 0.000 0.000 0.273 186 L C -1.847 175.011 176.870 -0.020 0.000 1.152 186 L CA -1.845 52.975 54.840 -0.034 0.000 0.855 186 L CB 0.198 42.177 42.059 -0.132 0.000 1.129 186 L HN -0.109 nan 8.230 nan 0.000 0.463 187 P HA 0.088 nan 4.420 nan 0.000 0.271 187 P C 0.236 177.549 177.300 0.021 0.000 1.220 187 P CA -0.194 62.916 63.100 0.017 0.000 0.768 187 P CB 1.235 32.952 31.700 0.029 0.000 0.848 188 A N 3.634 126.470 122.820 0.025 0.000 1.865 188 A HA -0.114 4.206 4.320 0.000 0.000 0.217 188 A C 1.037 178.653 177.584 0.054 0.000 1.191 188 A CA 1.513 53.577 52.037 0.046 0.000 0.623 188 A CB -0.828 18.197 19.000 0.042 0.000 0.826 188 A HN 0.473 nan 8.150 nan 0.000 0.444 189 V N 1.604 121.543 119.914 0.042 0.000 2.333 189 V HA 0.491 4.611 4.120 0.000 0.000 0.274 189 V C 0.298 176.418 176.094 0.043 0.000 1.028 189 V CA -0.085 62.241 62.300 0.042 0.000 0.851 189 V CB 0.734 32.577 31.823 0.033 0.000 1.000 189 V HN 0.663 nan 8.190 nan 0.000 0.456 190 S N 5.701 121.432 115.700 0.051 0.000 2.713 190 S HA 0.682 5.152 4.470 0.000 0.000 0.283 190 S C 1.354 175.987 174.600 0.055 0.000 1.161 190 S CA -0.072 58.159 58.200 0.052 0.000 0.999 190 S CB 1.790 65.023 63.200 0.055 0.000 1.039 190 S HN 1.257 nan 8.310 nan 0.000 0.548 191 A N 0.876 123.728 122.820 0.053 0.000 1.972 191 A HA -0.063 4.257 4.320 0.000 0.000 0.219 191 A C 2.095 179.719 177.584 0.066 0.000 1.169 191 A CA 1.403 53.473 52.037 0.055 0.000 0.635 191 A CB -0.729 18.300 19.000 0.048 0.000 0.810 191 A HN 0.786 nan 8.150 nan 0.000 0.446 192 K N -0.168 120.273 120.400 0.069 0.000 2.228 192 K HA -0.119 4.201 4.320 0.000 0.000 0.202 192 K C 0.862 177.527 176.600 0.109 0.000 1.051 192 K CA 1.301 57.637 56.287 0.081 0.000 0.960 192 K CB -0.252 32.291 32.500 0.070 0.000 0.743 192 K HN 0.423 nan 8.250 nan 0.000 0.458 193 D N 0.508 120.965 120.400 0.094 0.000 2.149 193 D HA -0.126 4.514 4.640 0.000 0.000 0.201 193 D C 2.004 178.355 176.300 0.085 0.000 0.972 193 D CA 0.628 54.683 54.000 0.092 0.000 0.835 193 D CB 0.040 40.881 40.800 0.069 0.000 0.966 193 D HN 0.212 nan 8.370 nan 0.000 0.476 194 R N 0.930 121.477 120.500 0.078 0.000 2.097 194 R HA -0.154 4.186 4.340 0.000 0.000 0.236 194 R C 2.286 178.646 176.300 0.100 0.000 1.135 194 R CA 1.566 57.710 56.100 0.072 0.000 0.934 194 R CB -0.367 29.971 30.300 0.063 0.000 0.846 194 R HN -0.022 nan 8.270 nan 0.000 0.431 195 V N 1.374 121.368 119.914 0.133 0.000 2.332 195 V HA -0.270 3.850 4.120 0.000 0.000 0.248 195 V C 1.811 178.071 176.094 0.277 0.000 1.055 195 V CA 2.177 64.596 62.300 0.199 0.000 1.038 195 V CB -0.692 31.254 31.823 0.205 0.000 0.651 195 V HN 0.389 nan 8.190 nan 0.000 0.450 196 D N 0.335 120.902 120.400 0.278 0.000 2.087 196 D HA -0.156 4.484 4.640 0.000 0.000 0.192 196 D C 2.159 178.521 176.300 0.102 0.000 0.993 196 D CA 1.431 55.604 54.000 0.287 0.000 0.828 196 D CB -0.446 40.521 40.800 0.279 0.000 0.968 196 D HN 0.335 nan 8.370 nan 0.000 0.448 197 L N 0.508 121.752 121.223 0.034 0.000 2.013 197 L HA -0.255 4.085 4.340 0.000 0.000 0.212 197 L C 2.574 179.450 176.870 0.010 0.000 1.073 197 L CA 1.398 56.224 54.840 -0.023 0.000 0.753 197 L CB -0.465 41.586 42.059 -0.013 0.000 0.890 197 L HN 0.112 nan 8.230 nan 0.000 0.432 198 Q N -1.010 118.827 119.800 0.062 0.000 2.124 198 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 198 Q C 2.155 178.188 176.000 0.055 0.000 0.977 198 Q CA 1.745 57.581 55.803 0.054 0.000 0.850 198 Q CB -0.324 28.461 28.738 0.079 0.000 0.901 198 Q HN 0.438 nan 8.270 nan 0.000 0.429 199 F N 1.313 121.233 119.950 -0.050 0.000 2.065 199 F HA -0.190 4.337 4.527 0.000 0.000 0.298 199 F C 2.128 177.863 175.800 -0.109 0.000 1.112 199 F CA 1.975 59.905 58.000 -0.117 0.000 1.212 199 F CB -0.684 38.093 39.000 -0.372 0.000 0.975 199 F HN 0.030 nan 8.300 nan 0.000 0.476 200 G N -0.008 108.780 108.800 -0.019 0.000 2.442 200 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 200 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 200 G C 1.701 176.490 174.900 -0.186 0.000 1.141 200 G CA 1.265 46.275 45.100 -0.151 0.000 0.763 200 G HN 0.389 nan 8.290 nan 0.000 0.554 201 V N 0.951 120.787 119.914 -0.130 0.000 2.295 201 V HA -0.203 3.917 4.120 0.000 0.000 0.246 201 V C 2.678 178.692 176.094 -0.134 0.000 1.049 201 V CA 2.358 64.594 62.300 -0.107 0.000 1.024 201 V CB -0.612 31.174 31.823 -0.061 0.000 0.648 201 V HN 0.517 nan 8.190 nan 0.000 0.447 202 E N -0.311 119.786 120.200 -0.171 0.000 2.150 202 E HA -0.203 4.147 4.350 0.000 0.000 0.193 202 E C 2.200 178.653 176.600 -0.245 0.000 0.985 202 E CA 0.915 57.205 56.400 -0.184 0.000 0.814 202 E CB -0.151 29.439 29.700 -0.184 0.000 0.752 202 E HN 0.508 nan 8.360 nan 0.000 0.466 203 Q N -0.479 119.096 119.800 -0.374 0.000 2.432 203 Q HA 0.059 4.399 4.340 0.000 0.000 0.205 203 Q C 1.057 176.934 176.000 -0.205 0.000 0.945 203 Q CA 0.850 56.443 55.803 -0.351 0.000 0.924 203 Q CB 0.663 29.073 28.738 -0.546 0.000 1.016 203 Q HN 0.397 nan 8.270 nan 0.000 0.503 204 G N 1.458 110.154 108.800 -0.174 0.000 2.256 204 G HA2 -0.251 3.709 3.960 0.000 0.000 0.272 204 G HA3 -0.251 3.709 3.960 0.000 0.000 0.272 204 G C 0.347 175.180 174.900 -0.113 0.000 1.076 204 G CA 0.260 45.287 45.100 -0.122 0.000 0.882 204 G HN 0.346 nan 8.290 nan 0.000 0.497 205 V N -2.740 117.097 119.914 -0.128 0.000 3.032 205 V HA 0.328 4.449 4.120 0.000 0.000 0.307 205 V C 1.124 177.149 176.094 -0.114 0.000 1.097 205 V CA 0.795 63.022 62.300 -0.123 0.000 1.191 205 V CB 0.980 32.711 31.823 -0.153 0.000 0.964 205 V HN 0.268 nan 8.190 nan 0.000 0.494 206 D N 3.197 123.529 120.400 -0.114 0.000 2.366 206 D HA 0.197 4.837 4.640 0.000 0.000 0.205 206 D C 0.583 176.829 176.300 -0.089 0.000 1.022 206 D CA 1.141 55.088 54.000 -0.089 0.000 0.868 206 D CB 0.594 41.350 40.800 -0.072 0.000 0.953 206 D HN 0.834 nan 8.370 nan 0.000 0.514 207 M N -0.651 118.866 119.600 -0.138 0.000 2.605 207 M HA 0.347 4.827 4.480 0.000 0.000 0.281 207 M C -2.222 173.947 176.300 -0.219 0.000 1.166 207 M CA -0.858 54.366 55.300 -0.127 0.000 0.875 207 M CB 2.202 34.758 32.600 -0.072 0.000 1.732 207 M HN -0.409 nan 8.290 nan 0.000 0.504 208 I N 2.110 122.607 120.570 -0.121 0.000 2.460 208 I HA 0.473 4.643 4.170 0.000 0.000 0.298 208 I C -1.102 175.075 176.117 0.102 0.000 0.989 208 I CA -0.498 60.730 61.300 -0.121 0.000 1.173 208 I CB 1.304 39.260 38.000 -0.073 0.000 1.338 208 I HN 0.621 nan 8.210 nan 0.000 0.456 209 F N 4.009 123.905 119.950 -0.090 0.000 2.318 209 F HA 0.452 4.979 4.527 0.000 0.000 0.356 209 F C 0.869 176.614 175.800 -0.091 0.000 1.109 209 F CA -1.533 56.419 58.000 -0.080 0.000 1.234 209 F CB 0.196 39.152 39.000 -0.073 0.000 1.545 209 F HN 0.459 nan 8.300 nan 0.000 0.534 210 A N 1.764 124.644 122.820 0.100 0.000 2.451 210 A HA 0.411 4.731 4.320 0.000 0.000 0.266 210 A C 0.630 178.203 177.584 -0.017 0.000 1.119 210 A CA 0.026 52.081 52.037 0.028 0.000 0.786 210 A CB 0.042 19.056 19.000 0.023 0.000 1.061 210 A HN 0.469 nan 8.150 nan 0.000 0.503 211 S N 1.424 117.105 115.700 -0.031 0.000 2.537 211 S HA 0.533 5.003 4.470 0.000 0.000 0.275 211 S C -0.394 174.191 174.600 -0.025 0.000 1.272 211 S CA -0.082 58.016 58.200 -0.169 0.000 1.050 211 S CB -0.273 62.803 63.200 -0.207 0.000 0.961 211 S HN 0.801 nan 8.310 nan 0.000 0.496 212 F N 0.726 120.670 119.950 -0.011 0.000 3.030 212 F HA -0.149 4.378 4.527 0.000 0.000 0.309 212 F C 0.021 175.805 175.800 -0.027 0.000 0.941 212 F CA -0.290 57.697 58.000 -0.023 0.000 1.082 212 F CB -1.726 37.257 39.000 -0.028 0.000 1.113 212 F HN 0.396 nan 8.300 nan 0.000 0.716 213 I N 1.319 121.937 120.570 0.080 0.000 2.533 213 I HA 0.092 4.262 4.170 0.000 0.000 0.284 213 I C 1.451 177.588 176.117 0.033 0.000 1.109 213 I CA 0.458 61.784 61.300 0.045 0.000 1.412 213 I CB 1.100 39.106 38.000 0.011 0.000 1.396 213 I HN 0.404 nan 8.210 nan 0.000 0.543 214 R N 2.912 123.424 120.500 0.020 0.000 2.167 214 R HA 0.198 4.538 4.340 0.000 0.000 0.195 214 R C 0.435 176.726 176.300 -0.016 0.000 1.027 214 R CA 0.065 56.160 56.100 -0.009 0.000 1.114 214 R CB 0.051 30.338 30.300 -0.022 0.000 1.075 214 R HN 0.468 nan 8.270 nan 0.000 0.538 215 S N 0.465 116.161 115.700 -0.007 0.000 2.608 215 S HA 0.416 4.886 4.470 0.000 0.000 0.291 215 S C 0.796 175.393 174.600 -0.005 0.000 1.146 215 S CA -0.315 57.880 58.200 -0.009 0.000 1.043 215 S CB 1.869 65.065 63.200 -0.006 0.000 1.037 215 S HN 0.345 nan 8.310 nan 0.000 0.520 216 A N 1.377 124.193 122.820 -0.007 0.000 1.948 216 A HA -0.165 4.155 4.320 0.000 0.000 0.220 216 A C 1.931 179.515 177.584 -0.001 0.000 1.177 216 A CA 1.712 53.747 52.037 -0.004 0.000 0.636 216 A CB -0.524 18.473 19.000 -0.005 0.000 0.815 216 A HN 0.895 nan 8.150 nan 0.000 0.449 217 E N -0.509 119.691 120.200 -0.001 0.000 2.107 217 E HA -0.200 4.150 4.350 0.000 0.000 0.191 217 E C 2.145 178.749 176.600 0.005 0.000 0.982 217 E CA 0.981 57.382 56.400 0.002 0.000 0.809 217 E CB -0.151 29.550 29.700 0.001 0.000 0.756 217 E HN 0.769 nan 8.360 nan 0.000 0.459 218 Q N 0.044 119.847 119.800 0.006 0.000 2.135 218 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 218 Q C 2.311 178.319 176.000 0.013 0.000 0.981 218 Q CA 1.760 57.570 55.803 0.012 0.000 0.856 218 Q CB 0.003 28.750 28.738 0.015 0.000 0.902 218 Q HN 0.234 nan 8.270 nan 0.000 0.425 219 V N 0.222 120.142 119.914 0.010 0.000 2.332 219 V HA -0.240 3.880 4.120 0.000 0.000 0.248 219 V C 2.264 178.364 176.094 0.009 0.000 1.055 219 V CA 1.901 64.207 62.300 0.009 0.000 1.038 219 V CB -1.503 30.324 31.823 0.007 0.000 0.651 219 V HN 0.500 nan 8.190 nan 0.000 0.450 220 G N -0.167 108.638 108.800 0.008 0.000 2.469 220 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 220 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 220 G C 1.303 176.208 174.900 0.009 0.000 1.150 220 G CA 1.113 46.217 45.100 0.007 0.000 0.763 220 G HN 0.506 nan 8.290 nan 0.000 0.561 221 D N 0.061 120.467 120.400 0.011 0.000 2.149 221 D HA -0.095 4.545 4.640 0.000 0.000 0.198 221 D C 2.731 179.039 176.300 0.014 0.000 0.990 221 D CA 0.959 54.967 54.000 0.014 0.000 0.839 221 D CB -0.014 40.796 40.800 0.017 0.000 0.948 221 D HN 0.252 nan 8.370 nan 0.000 0.460 222 V N 0.760 120.681 119.914 0.012 0.000 2.323 222 V HA -0.169 3.951 4.120 0.000 0.000 0.244 222 V C 2.522 178.618 176.094 0.003 0.000 1.041 222 V CA 1.230 63.535 62.300 0.008 0.000 1.025 222 V CB -0.336 31.492 31.823 0.007 0.000 0.656 222 V HN 0.044 nan 8.190 nan 0.000 0.451 223 R N 0.209 120.712 120.500 0.004 0.000 2.082 223 R HA -0.169 4.171 4.340 0.000 0.000 0.234 223 R C 2.494 178.797 176.300 0.004 0.000 1.136 223 R CA 1.723 57.825 56.100 0.002 0.000 0.935 223 R CB -0.399 29.903 30.300 0.004 0.000 0.842 223 R HN 0.311 nan 8.270 nan 0.000 0.430 224 K N -0.250 120.154 120.400 0.007 0.000 2.362 224 K HA -0.154 4.166 4.320 0.000 0.000 0.202 224 K C 1.560 178.166 176.600 0.010 0.000 1.045 224 K CA 1.364 57.656 56.287 0.008 0.000 0.936 224 K CB 0.051 32.557 32.500 0.010 0.000 0.747 224 K HN 0.232 nan 8.250 nan 0.000 0.467 225 A N 0.044 122.870 122.820 0.010 0.000 2.063 225 A HA 0.104 4.424 4.320 0.000 0.000 0.211 225 A C 1.777 179.366 177.584 0.008 0.000 1.177 225 A CA 0.003 52.048 52.037 0.013 0.000 0.759 225 A CB 0.010 19.021 19.000 0.018 0.000 0.857 225 A HN 0.188 nan 8.150 nan 0.000 0.468 226 L N -0.373 120.850 121.223 -0.001 0.000 2.456 226 L HA 0.117 4.457 4.340 0.000 0.000 0.224 226 L C 1.451 178.316 176.870 -0.008 0.000 1.148 226 L CA 0.581 55.414 54.840 -0.010 0.000 0.825 226 L CB -0.758 41.290 42.059 -0.018 0.000 0.937 226 L HN 0.617 nan 8.230 nan 0.000 0.450 227 G N -0.019 108.781 108.800 -0.001 0.000 2.855 227 G HA2 -0.226 3.734 3.960 0.000 0.000 0.352 227 G HA3 -0.226 3.734 3.960 0.000 0.000 0.352 227 G C -1.986 172.913 174.900 -0.002 0.000 1.415 227 G CA -0.265 44.835 45.100 0.001 0.000 0.871 227 G HN 0.093 nan 8.290 nan 0.000 0.543 228 P HA 0.042 nan 4.420 nan 0.000 0.233 228 P C 1.260 178.558 177.300 -0.004 0.000 1.167 228 P CA 1.078 64.178 63.100 -0.001 0.000 0.770 228 P CB 0.094 31.794 31.700 0.002 0.000 0.837 229 K N -0.393 120.003 120.400 -0.007 0.000 2.366 229 K HA 0.113 4.433 4.320 0.000 0.000 0.198 229 K C 1.517 178.105 176.600 -0.020 0.000 1.044 229 K CA 0.913 57.192 56.287 -0.013 0.000 0.973 229 K CB -0.064 32.427 32.500 -0.015 0.000 0.767 229 K HN 0.131 nan 8.250 nan 0.000 0.475 230 G N 2.322 111.110 108.800 -0.020 0.000 4.757 230 G HA2 0.011 3.971 3.960 0.000 0.000 0.303 230 G HA3 0.011 3.971 3.960 0.000 0.000 0.303 230 G C 0.834 175.723 174.900 -0.018 0.000 1.318 230 G CA -0.476 44.609 45.100 -0.026 0.000 1.020 230 G HN 0.136 nan 8.290 nan 0.000 0.589 231 R N -0.640 119.853 120.500 -0.011 0.000 2.193 231 R HA 0.037 4.377 4.340 0.000 0.000 0.213 231 R C 0.330 176.627 176.300 -0.004 0.000 1.055 231 R CA 0.924 57.021 56.100 -0.005 0.000 0.995 231 R CB 0.055 30.355 30.300 -0.000 0.000 0.893 231 R HN 0.058 nan 8.270 nan 0.000 0.459 232 D N 1.009 121.404 120.400 -0.008 0.000 2.348 232 D HA 0.150 4.790 4.640 0.000 0.000 0.211 232 D C 0.477 176.770 176.300 -0.012 0.000 0.998 232 D CA 0.260 54.257 54.000 -0.006 0.000 0.873 232 D CB 0.218 41.015 40.800 -0.005 0.000 0.925 232 D HN 0.236 nan 8.370 nan 0.000 0.524 233 I N 1.660 122.217 120.570 -0.021 0.000 2.471 233 I HA -0.002 4.168 4.170 0.000 0.000 0.286 233 I C 0.880 176.986 176.117 -0.019 0.000 1.079 233 I CA -0.106 61.175 61.300 -0.032 0.000 1.398 233 I CB 0.653 38.624 38.000 -0.049 0.000 1.403 233 I HN -0.286 nan 8.210 nan 0.000 0.530 234 M N 6.880 126.472 119.600 -0.013 0.000 2.239 234 M HA 0.243 4.723 4.480 0.000 0.000 0.348 234 M C -0.316 175.994 176.300 0.017 0.000 1.239 234 M CA 0.472 55.778 55.300 0.009 0.000 1.114 234 M CB 0.520 33.135 32.600 0.024 0.000 1.641 234 M HN 0.424 nan 8.290 nan 0.000 0.453 235 I N 4.868 125.455 120.570 0.029 0.000 2.359 235 I HA 0.271 4.441 4.170 0.000 0.000 0.284 235 I C -0.531 175.623 176.117 0.062 0.000 1.018 235 I CA -0.596 60.728 61.300 0.039 0.000 1.173 235 I CB 0.825 38.837 38.000 0.020 0.000 1.326 235 I HN 0.454 nan 8.210 nan 0.000 0.462 236 I N 5.475 126.117 120.570 0.120 0.000 2.315 236 I HA 0.188 4.358 4.170 0.000 0.000 0.291 236 I C 0.205 176.350 176.117 0.047 0.000 1.006 236 I CA -0.428 60.932 61.300 0.100 0.000 1.265 236 I CB 1.059 39.170 38.000 0.185 0.000 1.387 236 I HN 0.502 nan 8.210 nan 0.000 0.475 237 C N 6.703 125.998 119.300 -0.008 0.000 2.415 237 C HA 0.248 4.708 4.460 0.000 0.000 0.369 237 C C 0.927 175.868 174.990 -0.083 0.000 1.279 237 C CA -0.794 58.205 59.018 -0.030 0.000 1.886 237 C CB -0.333 27.394 27.740 -0.022 0.000 2.468 237 C HN 0.613 nan 8.230 nan 0.000 0.553 238 K N 3.669 124.007 120.400 -0.104 0.000 2.258 238 K HA 0.421 4.741 4.320 0.000 0.000 0.284 238 K C -0.401 176.124 176.600 -0.125 0.000 1.051 238 K CA -0.205 55.987 56.287 -0.159 0.000 0.923 238 K CB 0.619 32.987 32.500 -0.219 0.000 1.046 238 K HN 0.488 nan 8.250 nan 0.000 0.474 239 I N 3.724 124.232 120.570 -0.104 0.000 2.291 239 I HA 0.083 4.253 4.170 0.000 0.000 0.290 239 I C 0.515 176.600 176.117 -0.054 0.000 1.050 239 I CA 0.321 61.586 61.300 -0.059 0.000 1.245 239 I CB 0.704 38.680 38.000 -0.040 0.000 1.405 239 I HN 0.768 nan 8.210 nan 0.000 0.478 240 E N 4.343 124.532 120.200 -0.020 0.000 2.630 240 E HA 0.098 4.448 4.350 0.000 0.000 0.218 240 E C -0.577 176.106 176.600 0.137 0.000 0.977 240 E CA -0.148 56.266 56.400 0.023 0.000 1.038 240 E CB 0.632 30.260 29.700 -0.121 0.000 1.051 240 E HN 0.817 nan 8.360 nan 0.000 0.487 241 N N -2.022 116.738 118.700 0.101 0.000 2.823 241 N HA 0.010 4.750 4.740 0.000 0.000 0.251 241 N C 0.274 175.825 175.510 0.069 0.000 1.392 241 N CA -0.759 52.349 53.050 0.097 0.000 0.864 241 N CB 0.269 38.810 38.487 0.090 0.000 1.481 241 N HN -0.030 nan 8.380 nan 0.000 0.508 242 H N -1.065 118.008 119.070 0.005 0.000 2.489 242 H HA 0.028 4.584 4.556 0.000 0.000 0.293 242 H C 0.860 176.186 175.328 -0.003 0.000 1.066 242 H CA 1.522 57.568 56.048 -0.003 0.000 1.305 242 H CB 0.146 29.901 29.762 -0.012 0.000 1.386 242 H HN 0.604 nan 8.280 nan 0.000 0.551 243 Q N 0.348 119.858 119.800 -0.483 0.000 2.291 243 Q HA 0.042 4.382 4.340 0.000 0.000 0.206 243 Q C 2.306 178.211 176.000 -0.158 0.000 0.976 243 Q CA 1.472 57.050 55.803 -0.376 0.000 0.875 243 Q CB 0.002 28.582 28.738 -0.263 0.000 0.927 243 Q HN 0.734 nan 8.270 nan 0.000 0.450 244 G N -1.597 107.152 108.800 -0.085 0.000 2.939 244 G HA2 0.065 4.025 3.960 0.000 0.000 0.216 244 G HA3 0.065 4.025 3.960 0.000 0.000 0.216 244 G C 1.153 176.040 174.900 -0.022 0.000 1.125 244 G CA -0.030 45.048 45.100 -0.036 0.000 0.766 244 G HN 0.189 nan 8.290 nan 0.000 0.541 245 V N 0.298 120.206 119.914 -0.010 0.000 2.488 245 V HA -0.121 3.999 4.120 0.000 0.000 0.246 245 V C 2.687 178.782 176.094 0.003 0.000 1.046 245 V CA 1.672 63.977 62.300 0.009 0.000 1.053 245 V CB -0.248 31.599 31.823 0.040 0.000 0.679 245 V HN 0.328 nan 8.190 nan 0.000 0.458 246 Q N -0.132 119.664 119.800 -0.006 0.000 2.226 246 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 246 Q C 1.838 177.828 176.000 -0.017 0.000 0.975 246 Q CA 1.177 56.976 55.803 -0.007 0.000 0.866 246 Q CB -0.004 28.723 28.738 -0.019 0.000 0.915 246 Q HN 0.556 nan 8.270 nan 0.000 0.440 247 N N -0.243 118.441 118.700 -0.027 0.000 2.236 247 N HA -0.020 4.720 4.740 0.000 0.000 0.196 247 N C 1.287 176.786 175.510 -0.017 0.000 1.114 247 N CA 0.030 53.066 53.050 -0.023 0.000 0.859 247 N CB 0.324 38.793 38.487 -0.030 0.000 0.982 247 N HN 0.184 nan 8.380 nan 0.000 0.493 248 I N 2.144 122.706 120.570 -0.015 0.000 2.182 248 I HA -0.350 3.820 4.170 0.000 0.000 0.248 248 I C 1.542 177.652 176.117 -0.012 0.000 1.073 248 I CA 1.693 62.985 61.300 -0.013 0.000 1.335 248 I CB -0.216 37.778 38.000 -0.011 0.000 1.031 248 I HN 0.024 nan 8.210 nan 0.000 0.420 249 D N -0.064 120.329 120.400 -0.012 0.000 2.108 249 D HA -0.186 4.454 4.640 0.000 0.000 0.190 249 D C 2.505 178.798 176.300 -0.011 0.000 0.995 249 D CA 2.217 56.210 54.000 -0.012 0.000 0.834 249 D CB -0.478 40.315 40.800 -0.012 0.000 0.967 249 D HN 0.572 nan 8.370 nan 0.000 0.446 250 S N -0.038 115.655 115.700 -0.011 0.000 2.399 250 S HA -0.099 4.371 4.470 0.000 0.000 0.231 250 S C 2.295 176.891 174.600 -0.008 0.000 1.022 250 S CA 0.571 58.765 58.200 -0.010 0.000 0.983 250 S CB -0.617 62.577 63.200 -0.010 0.000 0.803 250 S HN 0.290 nan 8.310 nan 0.000 0.480 251 I N 1.119 121.684 120.570 -0.009 0.000 2.394 251 I HA -0.096 4.074 4.170 0.000 0.000 0.251 251 I C 2.328 178.441 176.117 -0.007 0.000 1.136 251 I CA 1.127 62.422 61.300 -0.008 0.000 1.425 251 I CB -0.339 37.654 38.000 -0.011 0.000 1.079 251 I HN 0.301 nan 8.210 nan 0.000 0.425 252 I N 0.730 121.295 120.570 -0.008 0.000 2.193 252 I HA -0.257 3.913 4.170 0.000 0.000 0.240 252 I C 2.525 178.641 176.117 -0.002 0.000 1.084 252 I CA 1.262 62.559 61.300 -0.006 0.000 1.365 252 I CB -0.346 37.650 38.000 -0.007 0.000 1.064 252 I HN 0.212 nan 8.210 nan 0.000 0.410 253 E N 1.117 121.316 120.200 -0.003 0.000 2.394 253 E HA -0.253 4.097 4.350 0.000 0.000 0.202 253 E C 1.711 178.312 176.600 0.002 0.000 1.029 253 E CA 1.449 57.848 56.400 -0.001 0.000 0.855 253 E CB 0.078 29.776 29.700 -0.004 0.000 0.770 253 E HN 0.426 nan 8.360 nan 0.000 0.527 254 E N -0.492 119.709 120.200 0.002 0.000 2.414 254 E HA 0.090 4.440 4.350 0.000 0.000 0.208 254 E C 0.599 177.202 176.600 0.006 0.000 0.820 254 E CA 0.691 57.093 56.400 0.003 0.000 1.143 254 E CB 0.511 30.212 29.700 0.002 0.000 1.150 254 E HN 0.275 nan 8.360 nan 0.000 0.540 255 S N 0.441 116.144 115.700 0.005 0.000 2.671 255 S HA 0.222 4.692 4.470 0.000 0.000 0.272 255 S C 0.616 175.223 174.600 0.012 0.000 1.174 255 S CA -0.442 57.763 58.200 0.008 0.000 1.004 255 S CB 1.108 64.311 63.200 0.005 0.000 1.077 255 S HN -0.184 nan 8.310 nan 0.000 0.553 256 D N -0.013 120.398 120.400 0.018 0.000 2.360 256 D HA 0.365 5.005 4.640 0.000 0.000 0.210 256 D C 0.715 177.028 176.300 0.023 0.000 1.047 256 D CA 0.878 54.891 54.000 0.023 0.000 0.854 256 D CB 0.564 41.381 40.800 0.029 0.000 0.936 256 D HN 0.812 nan 8.370 nan 0.000 0.514 257 G N 0.011 108.820 108.800 0.015 0.000 2.340 257 G HA2 0.337 4.297 3.960 0.000 0.000 0.298 257 G HA3 0.337 4.297 3.960 0.000 0.000 0.298 257 G C -1.770 173.117 174.900 -0.021 0.000 1.498 257 G CA -0.733 44.368 45.100 0.003 0.000 0.847 257 G HN -0.102 nan 8.290 nan 0.000 0.594 258 I N 0.800 121.343 120.570 -0.044 0.000 2.603 258 I HA 0.624 4.794 4.170 0.000 0.000 0.300 258 I C 0.060 176.099 176.117 -0.130 0.000 1.017 258 I CA -0.951 60.305 61.300 -0.073 0.000 1.098 258 I CB 1.861 39.830 38.000 -0.052 0.000 1.279 258 I HN 0.648 nan 8.210 nan 0.000 0.437 259 M N 5.539 125.035 119.600 -0.175 0.000 2.253 259 M HA 0.425 4.905 4.480 0.000 0.000 0.314 259 M C -1.519 174.687 176.300 -0.158 0.000 1.019 259 M CA -0.690 54.473 55.300 -0.228 0.000 0.932 259 M CB 1.637 34.004 32.600 -0.389 0.000 1.606 259 M HN 0.243 nan 8.290 nan 0.000 0.430 260 V N 5.201 125.042 119.914 -0.121 0.000 2.267 260 V HA 0.288 4.408 4.120 0.000 0.000 0.254 260 V C 0.691 176.737 176.094 -0.079 0.000 1.144 260 V CA -0.448 61.804 62.300 -0.080 0.000 0.992 260 V CB 0.070 31.863 31.823 -0.051 0.000 1.199 260 V HN 0.889 nan 8.190 nan 0.000 0.493 261 A N 4.884 127.651 122.820 -0.089 0.000 2.981 261 A HA 0.291 4.611 4.320 0.000 0.000 0.280 261 A C 1.613 179.174 177.584 -0.038 0.000 1.743 261 A CA -0.347 51.642 52.037 -0.080 0.000 1.430 261 A CB -0.406 18.523 19.000 -0.119 0.000 1.085 261 A HN 0.836 nan 8.150 nan 0.000 0.597 262 R N 1.244 121.728 120.500 -0.027 0.000 2.119 262 R HA -0.203 4.137 4.340 0.000 0.000 0.246 262 R C 2.289 178.593 176.300 0.007 0.000 1.146 262 R CA 2.069 58.165 56.100 -0.007 0.000 0.962 262 R CB -0.663 29.634 30.300 -0.006 0.000 0.863 262 R HN 0.635 nan 8.270 nan 0.000 0.442 263 G N 0.977 109.782 108.800 0.007 0.000 2.459 263 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 263 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 263 G C 0.871 175.798 174.900 0.045 0.000 1.183 263 G CA 1.278 46.393 45.100 0.025 0.000 0.776 263 G HN 0.334 nan 8.290 nan 0.000 0.552 264 D N 0.300 120.725 120.400 0.042 0.000 2.277 264 D HA 0.021 4.661 4.640 0.000 0.000 0.208 264 D C 2.585 178.939 176.300 0.090 0.000 0.962 264 D CA 0.213 54.265 54.000 0.087 0.000 0.865 264 D CB 0.169 41.022 40.800 0.088 0.000 0.939 264 D HN 0.312 nan 8.370 nan 0.000 0.510 265 L N 1.073 122.329 121.223 0.054 0.000 2.027 265 L HA -0.030 4.310 4.340 0.000 0.000 0.206 265 L C 2.674 179.576 176.870 0.053 0.000 1.074 265 L CA 1.299 56.172 54.840 0.054 0.000 0.745 265 L CB -0.735 41.343 42.059 0.033 0.000 0.898 265 L HN 0.043 nan 8.230 nan 0.000 0.433 266 G N -0.482 108.345 108.800 0.046 0.000 2.564 266 G HA2 -0.151 3.809 3.960 0.000 0.000 0.216 266 G HA3 -0.151 3.809 3.960 0.000 0.000 0.216 266 G C 1.511 176.451 174.900 0.067 0.000 1.124 266 G CA 0.677 45.804 45.100 0.046 0.000 0.764 266 G HN 0.201 nan 8.290 nan 0.000 0.550 267 V N 1.161 121.126 119.914 0.085 0.000 2.343 267 V HA -0.147 3.973 4.120 0.000 0.000 0.247 267 V C 2.482 178.659 176.094 0.139 0.000 1.051 267 V CA 2.400 64.776 62.300 0.127 0.000 1.036 267 V CB -0.246 31.647 31.823 0.117 0.000 0.654 267 V HN 0.767 nan 8.190 nan 0.000 0.451 268 E N -1.273 118.956 120.200 0.048 0.000 2.639 268 E HA 0.240 4.590 4.350 0.000 0.000 0.225 268 E C 0.381 176.976 176.600 -0.009 0.000 0.921 268 E CA -0.168 56.231 56.400 -0.002 0.000 1.184 268 E CB 0.361 29.958 29.700 -0.172 0.000 1.160 268 E HN 0.474 nan 8.360 nan 0.000 0.547 269 I N 3.876 124.451 120.570 0.009 0.000 2.325 269 I HA 0.220 4.390 4.170 0.000 0.000 0.291 269 I C -2.268 173.855 176.117 0.010 0.000 1.019 269 I CA -2.380 58.919 61.300 -0.001 0.000 1.302 269 I CB 0.871 38.881 38.000 0.016 0.000 1.401 269 I HN -0.208 nan 8.210 nan 0.000 0.485 270 P HA -0.051 nan 4.420 nan 0.000 0.264 270 P C 0.346 177.649 177.300 0.006 0.000 1.183 270 P CA 0.103 63.205 63.100 0.003 0.000 0.763 270 P CB 0.813 32.509 31.700 -0.007 0.000 0.807 271 A N 4.475 127.299 122.820 0.007 0.000 1.940 271 A HA -0.220 4.100 4.320 0.000 0.000 0.219 271 A C 1.926 179.514 177.584 0.006 0.000 1.176 271 A CA 1.610 53.652 52.037 0.009 0.000 0.631 271 A CB -0.928 18.076 19.000 0.007 0.000 0.814 271 A HN 0.677 nan 8.150 nan 0.000 0.446 272 E N 0.931 121.133 120.200 0.004 0.000 2.085 272 E HA -0.253 4.097 4.350 0.000 0.000 0.194 272 E C 1.635 178.238 176.600 0.004 0.000 0.994 272 E CA 1.590 57.992 56.400 0.003 0.000 0.801 272 E CB -0.573 29.128 29.700 0.001 0.000 0.743 272 E HN 0.658 nan 8.360 nan 0.000 0.453 273 K N 0.836 121.238 120.400 0.003 0.000 2.097 273 K HA -0.051 4.269 4.320 0.000 0.000 0.206 273 K C 2.436 179.040 176.600 0.007 0.000 1.049 273 K CA 1.293 57.581 56.287 0.003 0.000 0.933 273 K CB -0.307 32.193 32.500 -0.000 0.000 0.717 273 K HN -0.001 nan 8.250 nan 0.000 0.442 274 V N 1.622 121.541 119.914 0.009 0.000 2.313 274 V HA -0.284 3.836 4.120 0.000 0.000 0.253 274 V C 2.396 178.496 176.094 0.010 0.000 1.070 274 V CA 1.733 64.040 62.300 0.011 0.000 1.057 274 V CB -0.580 31.250 31.823 0.012 0.000 0.653 274 V HN 0.091 nan 8.190 nan 0.000 0.450 275 V N -0.582 119.338 119.914 0.011 0.000 2.287 275 V HA -0.252 3.868 4.120 0.000 0.000 0.248 275 V C 2.360 178.463 176.094 0.014 0.000 1.053 275 V CA 2.145 64.454 62.300 0.014 0.000 1.027 275 V CB -0.483 31.349 31.823 0.015 0.000 0.646 275 V HN 0.424 nan 8.190 nan 0.000 0.447 276 V N 0.019 119.939 119.914 0.010 0.000 2.307 276 V HA -0.221 3.899 4.120 0.000 0.000 0.245 276 V C 2.726 178.825 176.094 0.008 0.000 1.045 276 V CA 1.859 64.164 62.300 0.008 0.000 1.024 276 V CB -1.158 30.668 31.823 0.004 0.000 0.651 276 V HN 0.554 nan 8.190 nan 0.000 0.449 277 A N -0.567 122.258 122.820 0.008 0.000 1.903 277 A HA -0.405 3.915 4.320 0.000 0.000 0.219 277 A C 2.256 179.844 177.584 0.006 0.000 1.191 277 A CA 2.684 54.726 52.037 0.008 0.000 0.638 277 A CB -0.759 18.248 19.000 0.012 0.000 0.823 277 A HN 0.638 nan 8.150 nan 0.000 0.451 278 Q N -0.370 119.434 119.800 0.007 0.000 2.077 278 Q HA -0.267 4.073 4.340 0.000 0.000 0.206 278 Q C 2.046 178.054 176.000 0.013 0.000 0.989 278 Q CA 2.213 58.020 55.803 0.007 0.000 0.853 278 Q CB -0.159 28.584 28.738 0.009 0.000 0.907 278 Q HN 0.734 nan 8.270 nan 0.000 0.418 279 K N 0.010 120.420 120.400 0.018 0.000 2.026 279 K HA -0.135 4.185 4.320 0.000 0.000 0.208 279 K C 2.115 178.722 176.600 0.011 0.000 1.048 279 K CA 1.616 57.916 56.287 0.021 0.000 0.929 279 K CB -0.176 32.334 32.500 0.017 0.000 0.713 279 K HN 0.254 nan 8.250 nan 0.000 0.439 280 I N 1.211 121.783 120.570 0.004 0.000 2.179 280 I HA -0.293 3.877 4.170 0.000 0.000 0.242 280 I C 2.223 178.339 176.117 -0.002 0.000 1.088 280 I CA 1.159 62.457 61.300 -0.003 0.000 1.357 280 I CB -0.220 37.778 38.000 -0.003 0.000 1.051 280 I HN 0.142 nan 8.210 nan 0.000 0.409 281 L N 0.174 121.397 121.223 -0.001 0.000 2.027 281 L HA -0.205 4.135 4.340 0.000 0.000 0.206 281 L C 2.579 179.449 176.870 0.000 0.000 1.074 281 L CA 1.780 56.617 54.840 -0.005 0.000 0.745 281 L CB -0.657 41.395 42.059 -0.011 0.000 0.898 281 L HN 0.260 nan 8.230 nan 0.000 0.433 282 I N -0.277 120.299 120.570 0.010 0.000 2.142 282 I HA -0.279 3.891 4.170 0.000 0.000 0.240 282 I C 2.646 178.788 176.117 0.041 0.000 1.078 282 I CA 1.349 62.667 61.300 0.029 0.000 1.343 282 I CB -0.347 37.681 38.000 0.046 0.000 1.046 282 I HN 0.164 nan 8.210 nan 0.000 0.405 283 S N 0.356 116.074 115.700 0.029 0.000 2.400 283 S HA -0.194 4.276 4.470 0.000 0.000 0.232 283 S C 1.937 176.534 174.600 -0.005 0.000 1.025 283 S CA 1.278 59.482 58.200 0.007 0.000 0.993 283 S CB -0.227 62.957 63.200 -0.027 0.000 0.808 283 S HN 0.365 nan 8.310 nan 0.000 0.478 284 K N 0.359 120.756 120.400 -0.005 0.000 2.007 284 K HA -0.006 4.314 4.320 0.000 0.000 0.206 284 K C 2.395 178.991 176.600 -0.006 0.000 1.047 284 K CA 1.302 57.583 56.287 -0.011 0.000 0.937 284 K CB -0.357 32.136 32.500 -0.011 0.000 0.718 284 K HN 0.317 nan 8.250 nan 0.000 0.438 285 C N 1.176 120.477 119.300 0.001 0.000 2.413 285 C HA -0.110 4.351 4.460 0.000 0.000 0.277 285 C C 2.229 177.226 174.990 0.012 0.000 1.265 285 C CA 0.905 59.926 59.018 0.004 0.000 1.752 285 C CB -1.334 26.407 27.740 0.002 0.000 1.998 285 C HN 0.547 nan 8.230 nan 0.000 0.489 286 N N 0.386 119.105 118.700 0.032 0.000 2.069 286 N HA -0.140 4.600 4.740 0.000 0.000 0.191 286 N C 1.523 177.037 175.510 0.007 0.000 1.031 286 N CA 1.387 54.472 53.050 0.058 0.000 0.852 286 N CB -0.114 38.464 38.487 0.152 0.000 1.018 286 N HN 0.323 nan 8.380 nan 0.000 0.423 287 V N 0.991 120.893 119.914 -0.019 0.000 2.667 287 V HA -0.098 4.022 4.120 0.000 0.000 0.252 287 V C 2.104 178.170 176.094 -0.047 0.000 1.065 287 V CA 1.533 63.800 62.300 -0.056 0.000 1.083 287 V CB -0.529 31.261 31.823 -0.054 0.000 0.692 287 V HN 0.339 nan 8.190 nan 0.000 0.468 288 A N -0.278 122.529 122.820 -0.023 0.000 2.119 288 A HA 0.313 4.633 4.320 0.000 0.000 0.216 288 A C 2.045 179.626 177.584 -0.005 0.000 1.152 288 A CA 1.025 53.056 52.037 -0.010 0.000 0.708 288 A CB -0.600 18.397 19.000 -0.004 0.000 0.805 288 A HN 1.186 nan 8.150 nan 0.000 0.460 289 G N -0.721 108.071 108.800 -0.013 0.000 2.198 289 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 289 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 289 G C 0.053 174.964 174.900 0.018 0.000 1.025 289 G CA 0.894 45.993 45.100 -0.001 0.000 0.769 289 G HN 0.609 nan 8.290 nan 0.000 0.507 290 K N 0.685 121.093 120.400 0.013 0.000 2.207 290 K HA 0.566 4.886 4.320 0.000 0.000 0.255 290 K C -2.212 174.394 176.600 0.011 0.000 0.941 290 K CA -2.300 53.996 56.287 0.015 0.000 0.825 290 K CB 1.828 34.335 32.500 0.012 0.000 1.119 290 K HN -0.072 nan 8.250 nan 0.000 0.430 291 P HA -0.135 nan 4.420 nan 0.000 0.264 291 P C -0.960 176.333 177.300 -0.012 0.000 1.173 291 P CA 0.004 63.107 63.100 0.005 0.000 0.761 291 P CB 0.503 32.213 31.700 0.017 0.000 0.794 292 V N 5.047 124.948 119.914 -0.021 0.000 2.733 292 V HA 0.449 4.569 4.120 0.000 0.000 0.306 292 V C -0.643 175.417 176.094 -0.056 0.000 1.084 292 V CA -0.859 61.417 62.300 -0.039 0.000 0.905 292 V CB 1.634 33.445 31.823 -0.020 0.000 1.010 292 V HN 0.262 nan 8.190 nan 0.000 0.424 293 I N 6.287 126.799 120.570 -0.097 0.000 2.354 293 I HA 0.410 4.580 4.170 0.000 0.000 0.292 293 I C 0.164 176.221 176.117 -0.100 0.000 0.989 293 I CA -0.350 60.881 61.300 -0.114 0.000 1.188 293 I CB 1.473 39.350 38.000 -0.204 0.000 1.342 293 I HN 0.626 nan 8.210 nan 0.000 0.457 294 C N 6.097 125.355 119.300 -0.071 0.000 2.576 294 C HA 0.617 5.077 4.460 0.000 0.000 0.401 294 C C 1.358 176.307 174.990 -0.068 0.000 1.314 294 C CA -0.065 58.919 59.018 -0.057 0.000 1.855 294 C CB -0.485 27.231 27.740 -0.039 0.000 2.537 294 C HN 0.986 nan 8.230 nan 0.000 0.578 295 A N 5.059 127.837 122.820 -0.071 0.000 2.179 295 A HA 0.407 4.727 4.320 0.000 0.000 0.224 295 A C 1.067 178.622 177.584 -0.050 0.000 1.759 295 A CA 1.038 53.025 52.037 -0.084 0.000 0.688 295 A CB -0.909 18.027 19.000 -0.107 0.000 1.342 295 A HN 0.839 nan 8.150 nan 0.000 0.543 296 T N -2.073 112.459 114.554 -0.036 0.000 2.922 296 T HA 0.498 4.848 4.350 0.000 0.000 0.281 296 T C -0.478 174.218 174.700 -0.007 0.000 1.005 296 T CA -0.323 61.767 62.100 -0.016 0.000 0.982 296 T CB 0.889 69.751 68.868 -0.010 0.000 1.158 296 T HN 0.444 nan 8.240 nan 0.000 0.566 297 Q N 0.252 120.054 119.800 0.003 0.000 2.443 297 Q HA -0.141 4.199 4.340 0.000 0.000 0.337 297 Q C -0.880 175.118 176.000 -0.004 0.000 1.401 297 Q CA 0.378 56.183 55.803 0.004 0.000 0.943 297 Q CB -1.251 27.491 28.738 0.007 0.000 1.177 297 Q HN 0.525 nan 8.270 nan 0.000 0.394 298 M N 0.894 120.490 119.600 -0.007 0.000 2.167 298 M HA 0.265 4.745 4.480 0.000 0.000 0.333 298 M C 0.521 176.810 176.300 -0.018 0.000 1.030 298 M CA -0.492 54.801 55.300 -0.012 0.000 0.963 298 M CB 1.343 33.937 32.600 -0.012 0.000 1.589 298 M HN 0.428 nan 8.290 nan 0.000 0.431 299 L N 1.988 123.194 121.223 -0.028 0.000 3.739 299 L HA -0.279 4.061 4.340 0.000 0.000 0.442 299 L C 1.394 178.237 176.870 -0.045 0.000 1.241 299 L CA 0.304 55.115 54.840 -0.050 0.000 0.819 299 L CB -1.387 40.637 42.059 -0.059 0.000 1.679 299 L HN 0.806 nan 8.230 nan 0.000 0.889 300 E N 0.685 120.870 120.200 -0.026 0.000 2.209 300 E HA -0.234 4.116 4.350 0.000 0.000 0.196 300 E C 1.960 178.560 176.600 -0.001 0.000 0.993 300 E CA 1.570 57.964 56.400 -0.009 0.000 0.819 300 E CB 0.170 29.873 29.700 0.006 0.000 0.745 300 E HN 0.800 nan 8.360 nan 0.000 0.477 301 S N -0.374 115.320 115.700 -0.009 0.000 2.496 301 S HA 0.005 4.475 4.470 0.000 0.000 0.224 301 S C 1.833 176.432 174.600 -0.001 0.000 0.996 301 S CA 0.151 58.361 58.200 0.017 0.000 0.927 301 S CB -0.024 63.178 63.200 0.003 0.000 0.774 301 S HN 0.207 nan 8.310 nan 0.000 0.524 302 M N 1.958 121.525 119.600 -0.056 0.000 2.686 302 M HA -0.006 4.474 4.480 0.000 0.000 0.246 302 M C 1.343 177.625 176.300 -0.030 0.000 1.096 302 M CA 0.754 56.016 55.300 -0.064 0.000 1.076 302 M CB -0.854 31.674 32.600 -0.120 0.000 1.504 302 M HN 0.447 nan 8.290 nan 0.000 0.524 303 T N -0.911 113.570 114.554 -0.121 0.000 2.867 303 T HA -0.141 4.209 4.350 0.000 0.000 0.268 303 T C 0.767 175.079 174.700 -0.646 0.000 1.057 303 T CA 1.310 63.172 62.100 -0.397 0.000 1.136 303 T CB -0.124 68.449 68.868 -0.491 0.000 0.874 303 T HN 0.489 nan 8.240 nan 0.000 0.466 304 Y N 0.344 120.715 120.300 0.118 0.000 2.672 304 Y HA 0.415 4.965 4.550 0.000 0.000 0.252 304 Y C 0.241 176.268 175.900 0.211 0.000 1.132 304 Y CA -1.025 57.159 58.100 0.141 0.000 1.228 304 Y CB 0.387 38.889 38.460 0.070 0.000 1.310 304 Y HN 0.105 nan 8.280 nan 0.000 0.549 305 N N 0.977 119.826 118.700 0.247 0.000 2.262 305 N HA 0.222 4.962 4.740 0.000 0.000 0.295 305 N C -2.330 172.975 175.510 -0.341 0.000 1.161 305 N CA -1.854 51.231 53.050 0.058 0.000 0.767 305 N CB 2.266 40.753 38.487 -0.000 0.000 1.499 305 N HN -0.281 nan 8.380 nan 0.000 0.476 306 P HA -0.008 nan 4.420 nan 0.000 0.229 306 P C -0.393 176.641 177.300 -0.442 0.000 1.160 306 P CA 0.983 63.516 63.100 -0.946 0.000 0.777 306 P CB 0.687 31.989 31.700 -0.663 0.000 0.814 307 R N 0.153 120.454 120.500 -0.331 0.000 2.686 307 R HA 0.483 4.823 4.340 0.000 0.000 0.283 307 R C -2.516 173.566 176.300 -0.363 0.000 0.978 307 R CA -2.190 53.688 56.100 -0.370 0.000 0.897 307 R CB 2.065 32.267 30.300 -0.162 0.000 1.192 307 R HN -0.009 nan 8.270 nan 0.000 0.457 308 P HA 0.066 nan 4.420 nan 0.000 0.276 308 P C -0.553 176.647 177.300 -0.168 0.000 1.261 308 P CA -0.425 62.495 63.100 -0.301 0.000 0.800 308 P CB 0.729 32.219 31.700 -0.349 0.000 1.066 309 T N -2.072 112.421 114.554 -0.100 0.000 2.910 309 T HA 0.208 4.558 4.350 0.000 0.000 0.293 309 T C 1.365 176.043 174.700 -0.036 0.000 1.015 309 T CA -0.412 61.656 62.100 -0.054 0.000 1.094 309 T CB 0.906 69.754 68.868 -0.032 0.000 0.968 309 T HN 0.311 nan 8.240 nan 0.000 0.521 310 R N 2.945 123.436 120.500 -0.016 0.000 2.168 310 R HA -0.221 4.119 4.340 0.000 0.000 0.242 310 R C 2.484 178.787 176.300 0.005 0.000 1.123 310 R CA 2.752 58.853 56.100 0.002 0.000 0.928 310 R CB -1.436 28.869 30.300 0.009 0.000 0.873 310 R HN 0.917 nan 8.270 nan 0.000 0.434 311 A N 0.123 122.944 122.820 0.002 0.000 1.940 311 A HA -0.184 4.136 4.320 0.000 0.000 0.219 311 A C 2.091 179.676 177.584 0.002 0.000 1.176 311 A CA 1.877 53.918 52.037 0.006 0.000 0.631 311 A CB -0.603 18.399 19.000 0.004 0.000 0.814 311 A HN 0.650 nan 8.150 nan 0.000 0.446 312 E N -0.622 119.570 120.200 -0.013 0.000 2.265 312 E HA -0.095 4.255 4.350 0.000 0.000 0.196 312 E C 1.844 178.434 176.600 -0.017 0.000 0.996 312 E CA 0.991 57.378 56.400 -0.022 0.000 0.832 312 E CB -0.127 29.545 29.700 -0.047 0.000 0.756 312 E HN 0.461 nan 8.360 nan 0.000 0.491 313 V N 0.682 120.592 119.914 -0.006 0.000 2.302 313 V HA -0.242 3.878 4.120 0.000 0.000 0.243 313 V C 2.475 178.584 176.094 0.025 0.000 1.036 313 V CA 1.817 64.126 62.300 0.016 0.000 1.020 313 V CB -0.505 31.341 31.823 0.039 0.000 0.657 313 V HN 0.383 nan 8.190 nan 0.000 0.453 314 S N 0.480 116.201 115.700 0.036 0.000 2.387 314 S HA -0.331 4.139 4.470 0.000 0.000 0.230 314 S C 1.796 176.424 174.600 0.046 0.000 1.035 314 S CA 2.175 60.409 58.200 0.057 0.000 1.014 314 S CB -0.702 62.534 63.200 0.060 0.000 0.836 314 S HN 0.645 nan 8.310 nan 0.000 0.466 315 D N 1.064 121.479 120.400 0.025 0.000 2.104 315 D HA -0.104 4.536 4.640 0.000 0.000 0.194 315 D C 1.826 178.127 176.300 0.001 0.000 0.994 315 D CA 1.629 55.638 54.000 0.016 0.000 0.830 315 D CB -0.353 40.450 40.800 0.005 0.000 0.959 315 D HN 0.366 nan 8.370 nan 0.000 0.452 316 V N 0.814 120.721 119.914 -0.013 0.000 2.270 316 V HA -0.154 3.966 4.120 0.000 0.000 0.245 316 V C 2.668 178.710 176.094 -0.086 0.000 1.043 316 V CA 1.730 64.007 62.300 -0.038 0.000 1.014 316 V CB -1.198 30.608 31.823 -0.028 0.000 0.645 316 V HN 0.323 nan 8.190 nan 0.000 0.447 317 A N 0.746 123.514 122.820 -0.087 0.000 1.903 317 A HA -0.297 4.023 4.320 0.000 0.000 0.219 317 A C 2.073 179.467 177.584 -0.317 0.000 1.191 317 A CA 2.409 54.320 52.037 -0.211 0.000 0.638 317 A CB -0.792 18.187 19.000 -0.034 0.000 0.823 317 A HN 0.626 nan 8.150 nan 0.000 0.451 318 N N 0.008 118.708 118.700 0.000 0.000 2.270 318 N HA -0.049 4.691 4.740 0.000 0.000 0.181 318 N C 1.869 177.419 175.510 0.068 0.000 1.016 318 N CA 1.247 54.397 53.050 0.166 0.000 0.870 318 N CB -0.455 38.137 38.487 0.176 0.000 0.979 318 N HN 0.496 nan 8.380 nan 0.000 0.431 319 A N 0.755 123.568 122.820 -0.012 0.000 2.024 319 A HA -0.074 4.246 4.320 0.000 0.000 0.220 319 A C 2.433 179.986 177.584 -0.051 0.000 1.164 319 A CA 1.117 53.142 52.037 -0.019 0.000 0.643 319 A CB -0.458 18.521 19.000 -0.035 0.000 0.806 319 A HN 0.110 nan 8.150 nan 0.000 0.451 320 V N -1.459 118.354 119.914 -0.168 0.000 2.535 320 V HA -0.122 3.998 4.120 0.000 0.000 0.246 320 V C 2.193 178.220 176.094 -0.111 0.000 1.045 320 V CA 1.475 63.645 62.300 -0.217 0.000 1.058 320 V CB -0.869 30.734 31.823 -0.366 0.000 0.689 320 V HN 0.539 nan 8.190 nan 0.000 0.461 321 F N 0.913 120.908 119.950 0.075 0.000 2.146 321 F HA -0.064 4.463 4.527 0.000 0.000 0.298 321 F C 2.216 178.118 175.800 0.171 0.000 1.096 321 F CA 1.042 59.118 58.000 0.126 0.000 1.275 321 F CB -1.343 37.716 39.000 0.098 0.000 1.008 321 F HN 0.197 nan 8.300 nan 0.000 0.480 322 N N -0.504 118.368 118.700 0.287 0.000 2.184 322 N HA -0.137 4.603 4.740 0.000 0.000 0.190 322 N C 1.483 177.145 175.510 0.253 0.000 1.011 322 N CA 1.143 54.315 53.050 0.202 0.000 0.867 322 N CB -0.296 38.262 38.487 0.118 0.000 0.993 322 N HN 0.444 nan 8.380 nan 0.000 0.433 323 G N -0.554 108.394 108.800 0.247 0.000 2.164 323 G HA2 -0.106 3.854 3.960 0.000 0.000 0.154 323 G HA3 -0.106 3.854 3.960 0.000 0.000 0.154 323 G C 0.047 174.989 174.900 0.069 0.000 1.014 323 G CA -0.067 45.192 45.100 0.265 0.000 0.683 323 G HN 0.516 nan 8.290 nan 0.000 0.500 324 A N 0.073 122.910 122.820 0.029 0.000 2.507 324 A HA 0.506 4.826 4.320 0.000 0.000 0.235 324 A C 1.076 178.635 177.584 -0.041 0.000 1.070 324 A CA 1.395 53.426 52.037 -0.010 0.000 0.768 324 A CB 0.218 19.204 19.000 -0.023 0.000 1.011 324 A HN 0.291 nan 8.150 nan 0.000 0.502 325 D N -0.410 119.968 120.400 -0.036 0.000 2.162 325 D HA 0.100 4.740 4.640 0.000 0.000 0.205 325 D C 0.056 176.331 176.300 -0.042 0.000 0.964 325 D CA 1.175 55.151 54.000 -0.041 0.000 0.847 325 D CB 0.088 40.874 40.800 -0.022 0.000 0.988 325 D HN 0.517 nan 8.370 nan 0.000 0.480 326 C N 0.256 119.533 119.300 -0.039 0.000 2.707 326 C HA 0.741 5.201 4.460 0.000 0.000 0.313 326 C C -0.290 174.674 174.990 -0.042 0.000 1.209 326 C CA -1.121 57.876 59.018 -0.034 0.000 1.635 326 C CB 1.593 29.321 27.740 -0.020 0.000 2.206 326 C HN 0.141 nan 8.230 nan 0.000 0.485 327 V N 0.578 120.472 119.914 -0.033 0.000 2.815 327 V HA 0.774 4.894 4.120 0.000 0.000 0.314 327 V C -0.642 175.442 176.094 -0.016 0.000 1.064 327 V CA -0.611 61.669 62.300 -0.032 0.000 0.952 327 V CB 1.712 33.515 31.823 -0.033 0.000 1.020 327 V HN 0.992 nan 8.190 nan 0.000 0.439 328 M N 3.423 123.013 119.600 -0.017 0.000 2.602 328 M HA 0.759 5.239 4.480 0.000 0.000 0.312 328 M C -2.047 174.259 176.300 0.010 0.000 1.181 328 M CA -0.812 54.489 55.300 0.003 0.000 0.910 328 M CB 2.311 34.904 32.600 -0.012 0.000 1.723 328 M HN 0.761 nan 8.290 nan 0.000 0.459 329 L N 1.596 122.837 121.223 0.029 0.000 2.386 329 L HA 0.529 4.869 4.340 0.000 0.000 0.271 329 L C -0.251 176.645 176.870 0.044 0.000 0.993 329 L CA -0.314 54.543 54.840 0.027 0.000 0.819 329 L CB 2.266 44.341 42.059 0.027 0.000 1.294 329 L HN 0.770 nan 8.230 nan 0.000 0.414 330 S N 0.866 116.588 115.700 0.038 0.000 3.064 330 S HA 0.176 4.646 4.470 0.000 0.000 0.170 330 S C 1.593 176.220 174.600 0.045 0.000 0.713 330 S CA 0.455 58.689 58.200 0.056 0.000 0.891 330 S CB -0.146 63.089 63.200 0.058 0.000 0.772 330 S HN 0.895 nan 8.310 nan 0.000 0.701 331 G N 1.377 110.196 108.800 0.031 0.000 2.469 331 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 331 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 331 G C 1.069 175.942 174.900 -0.045 0.000 1.136 331 G CA 1.355 46.458 45.100 0.005 0.000 0.759 331 G HN 0.500 nan 8.290 nan 0.000 0.562 332 E N 0.118 120.289 120.200 -0.048 0.000 2.097 332 E HA -0.128 4.222 4.350 0.000 0.000 0.196 332 E C 2.814 179.392 176.600 -0.037 0.000 1.000 332 E CA 1.970 58.331 56.400 -0.066 0.000 0.804 332 E CB -0.394 29.285 29.700 -0.035 0.000 0.740 332 E HN 0.632 nan 8.360 nan 0.000 0.454 333 T N -2.949 111.604 114.554 -0.002 0.000 3.023 333 T HA 0.375 4.725 4.350 0.000 0.000 0.249 333 T C 1.946 176.660 174.700 0.024 0.000 1.050 333 T CA 0.307 62.417 62.100 0.016 0.000 1.088 333 T CB 0.112 69.002 68.868 0.036 0.000 0.946 333 T HN 0.144 nan 8.240 nan 0.000 0.480 334 A N 3.282 126.122 122.820 0.032 0.000 1.872 334 A HA 0.079 4.399 4.320 0.000 0.000 0.214 334 A C 2.193 179.797 177.584 0.034 0.000 1.187 334 A CA 1.357 53.428 52.037 0.056 0.000 0.614 334 A CB -0.280 18.768 19.000 0.080 0.000 0.826 334 A HN 0.678 nan 8.150 nan 0.000 0.442 335 K N -0.886 119.514 120.400 -0.001 0.000 2.438 335 K HA 0.283 4.603 4.320 0.000 0.000 0.206 335 K C 0.778 177.334 176.600 -0.072 0.000 1.081 335 K CA 0.237 56.517 56.287 -0.012 0.000 1.053 335 K CB 0.024 32.532 32.500 0.014 0.000 0.908 335 K HN 0.248 nan 8.250 nan 0.000 0.556 336 G N 2.049 110.780 108.800 -0.115 0.000 2.690 336 G HA2 -0.104 3.856 3.960 0.000 0.000 0.239 336 G HA3 -0.104 3.856 3.960 0.000 0.000 0.239 336 G C 0.165 174.963 174.900 -0.170 0.000 1.233 336 G CA -0.263 44.718 45.100 -0.198 0.000 0.847 336 G HN 0.279 nan 8.290 nan 0.000 0.588 337 K N -0.691 119.572 120.400 -0.227 0.000 2.356 337 K HA 0.140 4.460 4.320 0.000 0.000 0.195 337 K C -0.377 175.891 176.600 -0.553 0.000 1.037 337 K CA 0.305 56.385 56.287 -0.345 0.000 1.014 337 K CB 0.162 32.452 32.500 -0.351 0.000 0.815 337 K HN 0.506 nan 8.250 nan 0.000 0.507 338 Y N 0.317 120.590 120.300 -0.045 0.000 2.490 338 Y HA 0.250 4.800 4.550 0.000 0.000 0.346 338 Y C -2.126 173.767 175.900 -0.011 0.000 1.023 338 Y CA -2.141 55.951 58.100 -0.013 0.000 1.142 338 Y CB 1.391 39.848 38.460 -0.005 0.000 1.126 338 Y HN 0.053 nan 8.280 nan 0.000 0.647 339 P HA -0.131 nan 4.420 nan 0.000 0.216 339 P C 0.863 178.210 177.300 0.079 0.000 1.153 339 P CA 1.524 64.659 63.100 0.058 0.000 0.848 339 P CB 0.682 32.398 31.700 0.027 0.000 0.787 340 N N 0.426 119.178 118.700 0.087 0.000 2.058 340 N HA -0.141 4.599 4.740 0.000 0.000 0.191 340 N C 1.719 177.293 175.510 0.107 0.000 1.037 340 N CA 1.355 54.455 53.050 0.084 0.000 0.848 340 N CB -0.807 37.725 38.487 0.075 0.000 1.021 340 N HN 0.179 nan 8.380 nan 0.000 0.422 341 E N 0.356 120.647 120.200 0.151 0.000 2.153 341 E HA -0.070 4.280 4.350 0.000 0.000 0.194 341 E C 2.084 178.808 176.600 0.206 0.000 0.988 341 E CA 0.375 56.883 56.400 0.180 0.000 0.811 341 E CB -0.316 29.492 29.700 0.180 0.000 0.746 341 E HN 0.098 nan 8.360 nan 0.000 0.466 342 V N 0.342 120.341 119.914 0.143 0.000 2.233 342 V HA -0.274 3.846 4.120 0.000 0.000 0.247 342 V C 2.247 178.407 176.094 0.110 0.000 1.050 342 V CA 1.735 64.092 62.300 0.095 0.000 1.010 342 V CB -0.725 31.130 31.823 0.054 0.000 0.637 342 V HN 0.147 nan 8.190 nan 0.000 0.444 343 V N -0.509 119.458 119.914 0.089 0.000 2.332 343 V HA -0.343 3.777 4.120 0.000 0.000 0.248 343 V C 2.444 178.584 176.094 0.077 0.000 1.055 343 V CA 2.166 64.508 62.300 0.070 0.000 1.038 343 V CB -0.870 30.985 31.823 0.053 0.000 0.651 343 V HN 0.561 nan 8.190 nan 0.000 0.450 344 Q N -1.527 118.325 119.800 0.087 0.000 2.170 344 Q HA -0.187 4.153 4.340 0.000 0.000 0.203 344 Q C 2.138 178.149 176.000 0.018 0.000 0.976 344 Q CA 1.851 57.679 55.803 0.041 0.000 0.858 344 Q CB -0.208 28.543 28.738 0.022 0.000 0.907 344 Q HN 0.739 nan 8.270 nan 0.000 0.433 345 Y N -0.228 120.067 120.300 -0.009 0.000 2.184 345 Y HA -0.207 4.343 4.550 0.000 0.000 0.290 345 Y C 2.331 178.219 175.900 -0.020 0.000 1.129 345 Y CA 1.413 59.503 58.100 -0.016 0.000 1.144 345 Y CB -0.032 38.416 38.460 -0.021 0.000 0.995 345 Y HN 0.120 nan 8.280 nan 0.000 0.513 346 M N -0.307 119.385 119.600 0.155 0.000 2.080 346 M HA -0.231 4.249 4.480 0.000 0.000 0.260 346 M C 2.331 178.645 176.300 0.022 0.000 1.068 346 M CA 1.943 57.284 55.300 0.068 0.000 1.109 346 M CB -0.282 32.345 32.600 0.045 0.000 1.342 346 M HN 0.258 nan 8.290 nan 0.000 0.405 347 A N 0.497 123.325 122.820 0.013 0.000 1.859 347 A HA -0.299 4.021 4.320 0.000 0.000 0.218 347 A C 2.204 179.772 177.584 -0.026 0.000 1.209 347 A CA 2.432 54.459 52.037 -0.016 0.000 0.639 347 A CB -1.092 17.899 19.000 -0.016 0.000 0.835 347 A HN 0.610 nan 8.150 nan 0.000 0.450 348 R N -0.710 119.771 120.500 -0.030 0.000 2.103 348 R HA -0.152 4.188 4.340 0.000 0.000 0.242 348 R C 2.079 178.366 176.300 -0.021 0.000 1.142 348 R CA 1.932 58.004 56.100 -0.046 0.000 0.960 348 R CB -0.454 29.779 30.300 -0.111 0.000 0.858 348 R HN 0.643 nan 8.270 nan 0.000 0.439 349 I N -0.463 120.111 120.570 0.007 0.000 2.163 349 I HA -0.354 3.816 4.170 0.000 0.000 0.240 349 I C 2.555 178.643 176.117 -0.049 0.000 1.081 349 I CA 0.991 62.293 61.300 0.004 0.000 1.353 349 I CB -0.314 37.704 38.000 0.030 0.000 1.054 349 I HN 0.301 nan 8.210 nan 0.000 0.407 350 C N 0.437 119.702 119.300 -0.059 0.000 2.388 350 C HA -0.211 4.249 4.460 0.000 0.000 0.277 350 C C 2.755 177.690 174.990 -0.091 0.000 1.210 350 C CA 0.744 59.704 59.018 -0.097 0.000 1.743 350 C CB -1.002 26.686 27.740 -0.087 0.000 2.047 350 C HN 0.469 nan 8.230 nan 0.000 0.458 351 L N 0.731 121.917 121.223 -0.063 0.000 2.021 351 L HA -0.241 4.099 4.340 0.000 0.000 0.215 351 L C 2.659 179.518 176.870 -0.018 0.000 1.074 351 L CA 2.478 57.293 54.840 -0.041 0.000 0.760 351 L CB -0.763 41.281 42.059 -0.026 0.000 0.889 351 L HN 0.452 nan 8.230 nan 0.000 0.433 352 E N -0.124 120.066 120.200 -0.016 0.000 2.017 352 E HA -0.189 4.161 4.350 0.000 0.000 0.193 352 E C 2.012 178.629 176.600 0.029 0.000 0.997 352 E CA 1.781 58.189 56.400 0.013 0.000 0.804 352 E CB -0.246 29.464 29.700 0.017 0.000 0.757 352 E HN 0.461 nan 8.360 nan 0.000 0.448 353 A N 1.014 123.802 122.820 -0.053 0.000 1.851 353 A HA -0.277 4.043 4.320 0.000 0.000 0.216 353 A C 2.283 179.832 177.584 -0.058 0.000 1.195 353 A CA 2.057 53.988 52.037 -0.178 0.000 0.622 353 A CB -1.005 17.609 19.000 -0.643 0.000 0.831 353 A HN 0.433 nan 8.150 nan 0.000 0.444 354 Q N 0.458 120.196 119.800 -0.102 0.000 2.152 354 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 354 Q C 2.073 178.122 176.000 0.081 0.000 0.985 354 Q CA 2.320 58.108 55.803 -0.026 0.000 0.863 354 Q CB -0.296 28.401 28.738 -0.068 0.000 0.904 354 Q HN 0.732 nan 8.270 nan 0.000 0.422 355 S N -1.696 114.058 115.700 0.089 0.000 2.593 355 S HA 0.301 4.771 4.470 0.000 0.000 0.217 355 S C 1.299 176.002 174.600 0.172 0.000 0.966 355 S CA 0.326 58.597 58.200 0.118 0.000 0.914 355 S CB 0.584 63.836 63.200 0.088 0.000 0.776 355 S HN 0.392 nan 8.310 nan 0.000 0.523 356 A N 0.738 123.701 122.820 0.238 0.000 2.324 356 A HA 0.479 4.799 4.320 0.000 0.000 0.220 356 A C 0.679 178.504 177.584 0.401 0.000 1.209 356 A CA -0.339 51.874 52.037 0.293 0.000 0.918 356 A CB 0.009 19.171 19.000 0.270 0.000 0.959 356 A HN 0.555 nan 8.150 nan 0.000 0.507 357 L N 1.973 123.443 121.223 0.413 0.000 2.433 357 L HA 0.148 4.488 4.340 0.000 0.000 0.275 357 L C -0.369 176.632 176.870 0.218 0.000 1.128 357 L CA -0.114 54.964 54.840 0.397 0.000 0.875 357 L CB -0.015 42.298 42.059 0.424 0.000 1.171 357 L HN 0.311 nan 8.230 nan 0.000 0.463 358 N N 4.392 123.134 118.700 0.070 0.000 2.417 358 N HA -0.078 4.662 4.740 0.000 0.000 0.272 358 N C 0.923 176.500 175.510 0.111 0.000 1.304 358 N CA 0.259 53.180 53.050 -0.216 0.000 0.906 358 N CB 0.622 38.885 38.487 -0.374 0.000 1.135 358 N HN 0.521 nan 8.380 nan 0.000 0.483 359 E N 2.661 122.951 120.200 0.150 0.000 2.158 359 E HA -0.186 4.164 4.350 0.000 0.000 0.191 359 E C 0.848 177.667 176.600 0.366 0.000 0.982 359 E CA 0.768 57.334 56.400 0.276 0.000 0.823 359 E CB -0.266 29.609 29.700 0.293 0.000 0.766 359 E HN 0.756 nan 8.360 nan 0.000 0.468 360 Y N 1.438 121.808 120.300 0.116 0.000 2.133 360 Y HA -0.170 4.380 4.550 0.000 0.000 0.287 360 Y C 2.353 178.280 175.900 0.044 0.000 1.134 360 Y CA 1.030 59.082 58.100 -0.080 0.000 1.133 360 Y CB -0.492 37.856 38.460 -0.188 0.000 0.987 360 Y HN -0.185 nan 8.280 nan 0.000 0.502 361 V N 0.065 120.022 119.914 0.071 0.000 2.546 361 V HA -0.319 3.801 4.120 0.000 0.000 0.254 361 V C 2.084 178.119 176.094 -0.098 0.000 1.076 361 V CA 2.092 64.359 62.300 -0.054 0.000 1.087 361 V CB -0.771 31.059 31.823 0.012 0.000 0.674 361 V HN 0.476 nan 8.190 nan 0.000 0.470 362 F N -0.956 118.966 119.950 -0.047 0.000 2.118 362 F HA -0.073 4.454 4.527 0.000 0.000 0.293 362 F C 2.023 177.802 175.800 -0.034 0.000 1.102 362 F CA 2.252 60.242 58.000 -0.017 0.000 1.247 362 F CB -0.515 38.522 39.000 0.061 0.000 1.017 362 F HN 0.296 nan 8.300 nan 0.000 0.475 363 F N 1.054 121.055 119.950 0.084 0.000 2.095 363 F HA -0.270 4.257 4.527 0.000 0.000 0.298 363 F C 2.303 178.032 175.800 -0.118 0.000 1.104 363 F CA 1.935 59.948 58.000 0.022 0.000 1.232 363 F CB -1.041 37.958 39.000 -0.001 0.000 0.987 363 F HN -0.045 nan 8.300 nan 0.000 0.475 364 N N -0.267 118.040 118.700 -0.655 0.000 2.106 364 N HA -0.178 4.562 4.740 0.000 0.000 0.188 364 N C 2.103 177.358 175.510 -0.426 0.000 1.029 364 N CA 1.459 54.073 53.050 -0.726 0.000 0.848 364 N CB -0.233 37.815 38.487 -0.731 0.000 1.007 364 N HN 0.316 nan 8.380 nan 0.000 0.423 365 S N 0.904 116.414 115.700 -0.317 0.000 2.359 365 S HA -0.070 4.400 4.470 0.000 0.000 0.224 365 S C 2.066 176.535 174.600 -0.219 0.000 1.035 365 S CA 0.859 58.907 58.200 -0.253 0.000 1.018 365 S CB -0.084 62.943 63.200 -0.290 0.000 0.876 365 S HN 0.268 nan 8.310 nan 0.000 0.448 366 I N 0.874 121.317 120.570 -0.211 0.000 2.286 366 I HA -0.128 4.042 4.170 0.000 0.000 0.245 366 I C 2.500 178.504 176.117 -0.189 0.000 1.104 366 I CA 0.981 62.156 61.300 -0.208 0.000 1.397 366 I CB -0.223 37.627 38.000 -0.250 0.000 1.072 366 I HN 0.196 nan 8.210 nan 0.000 0.417 367 K N 1.449 121.739 120.400 -0.183 0.000 2.001 367 K HA -0.221 4.099 4.320 0.000 0.000 0.214 367 K C 1.587 178.130 176.600 -0.094 0.000 1.050 367 K CA 1.592 57.836 56.287 -0.072 0.000 0.934 367 K CB -0.071 32.208 32.500 -0.368 0.000 0.718 367 K HN 0.187 nan 8.250 nan 0.000 0.443 368 K N 0.758 121.061 120.400 -0.161 0.000 2.665 368 K HA -0.034 4.286 4.320 0.000 0.000 0.196 368 K C 0.923 177.477 176.600 -0.078 0.000 1.021 368 K CA 0.324 56.541 56.287 -0.116 0.000 1.066 368 K CB 0.075 32.495 32.500 -0.134 0.000 0.849 368 K HN 0.255 nan 8.250 nan 0.000 0.500 369 L N 0.525 121.708 121.223 -0.067 0.000 3.229 369 L HA 0.113 4.453 4.340 0.000 0.000 0.286 369 L C -0.321 176.547 176.870 -0.004 0.000 1.239 369 L CA -0.101 54.713 54.840 -0.043 0.000 1.035 369 L CB 0.723 42.742 42.059 -0.068 0.000 1.408 369 L HN 0.010 nan 8.230 nan 0.000 0.593 370 Q N -0.024 119.788 119.800 0.020 0.000 2.271 370 Q HA 0.230 4.570 4.340 0.000 0.000 0.258 370 Q C -0.627 175.421 176.000 0.081 0.000 0.936 370 Q CA -0.536 55.306 55.803 0.065 0.000 0.909 370 Q CB 1.520 30.321 28.738 0.104 0.000 1.253 370 Q HN 0.070 nan 8.270 nan 0.000 0.440 371 H N 1.677 120.754 119.070 0.011 0.000 2.928 371 H HA 0.177 4.733 4.556 0.000 0.000 0.338 371 H C -0.684 174.651 175.328 0.011 0.000 1.047 371 H CA 0.520 56.572 56.048 0.007 0.000 1.435 371 H CB 0.186 29.952 29.762 0.005 0.000 1.428 371 H HN 0.484 nan 8.280 nan 0.000 0.590 372 I N 7.923 128.145 120.570 -0.580 0.000 2.404 372 I HA 0.273 4.443 4.170 0.000 0.000 0.293 372 I C -1.902 173.808 176.117 -0.678 0.000 0.992 372 I CA -2.044 58.995 61.300 -0.436 0.000 1.149 372 I CB 1.842 39.714 38.000 -0.213 0.000 1.315 372 I HN 0.650 nan 8.210 nan 0.000 0.446 373 P HA 0.231 nan 4.420 nan 0.000 0.280 373 P C -0.959 176.278 177.300 -0.104 0.000 1.244 373 P CA -0.490 62.512 63.100 -0.163 0.000 0.784 373 P CB 0.892 32.542 31.700 -0.083 0.000 0.913 374 M N 0.734 120.301 119.600 -0.056 0.000 2.444 374 M HA 0.444 4.924 4.480 0.000 0.000 0.319 374 M C 0.009 176.313 176.300 0.006 0.000 1.183 374 M CA -0.573 54.727 55.300 0.000 0.000 1.032 374 M CB 1.191 33.805 32.600 0.022 0.000 1.569 374 M HN 0.295 nan 8.290 nan 0.000 0.468 375 S N 1.670 117.385 115.700 0.025 0.000 2.562 375 S HA 0.355 4.825 4.470 0.000 0.000 0.281 375 S C 1.195 175.797 174.600 0.003 0.000 1.333 375 S CA -0.250 57.960 58.200 0.017 0.000 1.052 375 S CB 0.844 64.060 63.200 0.026 0.000 0.884 375 S HN 0.902 nan 8.310 nan 0.000 0.506 376 A N 3.128 125.945 122.820 -0.006 0.000 1.870 376 A HA -0.303 4.017 4.320 0.000 0.000 0.219 376 A C 2.030 179.598 177.584 -0.026 0.000 1.224 376 A CA 2.213 54.239 52.037 -0.018 0.000 0.650 376 A CB -1.507 17.481 19.000 -0.020 0.000 0.836 376 A HN 1.050 nan 8.150 nan 0.000 0.454 377 D N -0.268 120.118 120.400 -0.025 0.000 2.172 377 D HA -0.252 4.388 4.640 0.000 0.000 0.196 377 D C 1.637 177.925 176.300 -0.021 0.000 0.999 377 D CA 1.845 55.826 54.000 -0.031 0.000 0.856 377 D CB -0.733 40.054 40.800 -0.022 0.000 0.934 377 D HN 0.644 nan 8.370 nan 0.000 0.453 378 E N 1.001 121.201 120.200 0.000 0.000 2.028 378 E HA -0.059 4.291 4.350 0.000 0.000 0.191 378 E C 2.192 178.750 176.600 -0.070 0.000 0.988 378 E CA 1.712 58.122 56.400 0.016 0.000 0.799 378 E CB -0.457 29.285 29.700 0.069 0.000 0.755 378 E HN 0.303 nan 8.360 nan 0.000 0.447 379 A N 0.289 123.075 122.820 -0.056 0.000 1.865 379 A HA -0.187 4.133 4.320 0.000 0.000 0.217 379 A C 2.494 180.021 177.584 -0.095 0.000 1.191 379 A CA 1.794 53.784 52.037 -0.078 0.000 0.623 379 A CB -1.078 17.896 19.000 -0.045 0.000 0.826 379 A HN 0.212 nan 8.150 nan 0.000 0.444 380 V N -0.414 119.456 119.914 -0.072 0.000 2.250 380 V HA -0.447 3.673 4.120 0.000 0.000 0.253 380 V C 2.700 178.742 176.094 -0.087 0.000 1.065 380 V CA 2.473 64.732 62.300 -0.069 0.000 1.039 380 V CB -1.341 30.444 31.823 -0.063 0.000 0.647 380 V HN 0.751 nan 8.190 nan 0.000 0.446 381 C N 0.081 119.313 119.300 -0.113 0.000 2.489 381 C HA -0.089 4.371 4.460 0.000 0.000 0.279 381 C C 3.263 178.118 174.990 -0.225 0.000 1.266 381 C CA 1.091 60.034 59.018 -0.126 0.000 1.707 381 C CB -1.118 26.579 27.740 -0.072 0.000 2.059 381 C HN 0.781 nan 8.230 nan 0.000 0.481 382 S N 1.333 116.761 115.700 -0.453 0.000 2.359 382 S HA -0.180 4.290 4.470 0.000 0.000 0.224 382 S C 1.761 176.318 174.600 -0.072 0.000 1.035 382 S CA 2.208 60.110 58.200 -0.497 0.000 1.018 382 S CB -0.779 61.983 63.200 -0.730 0.000 0.876 382 S HN 0.552 nan 8.310 nan 0.000 0.448 383 S N 1.881 117.537 115.700 -0.072 0.000 2.442 383 S HA 0.174 4.644 4.470 0.000 0.000 0.236 383 S C 2.154 176.735 174.600 -0.031 0.000 1.007 383 S CA 0.883 59.078 58.200 -0.009 0.000 0.965 383 S CB -0.684 62.503 63.200 -0.022 0.000 0.773 383 S HN 0.795 nan 8.310 nan 0.000 0.504 384 A N 0.998 123.778 122.820 -0.067 0.000 1.874 384 A HA 0.039 4.359 4.320 0.000 0.000 0.214 384 A C 2.240 179.756 177.584 -0.114 0.000 1.189 384 A CA 1.090 53.082 52.037 -0.075 0.000 0.615 384 A CB -0.771 18.189 19.000 -0.066 0.000 0.830 384 A HN 0.336 nan 8.150 nan 0.000 0.443 385 V N 1.414 121.235 119.914 -0.156 0.000 2.594 385 V HA -0.251 3.869 4.120 0.000 0.000 0.253 385 V C 2.409 178.264 176.094 -0.398 0.000 1.069 385 V CA 2.002 64.127 62.300 -0.292 0.000 1.082 385 V CB -1.044 30.591 31.823 -0.313 0.000 0.680 385 V HN 0.644 nan 8.190 nan 0.000 0.469 386 N N 0.351 118.920 118.700 -0.219 0.000 2.142 386 N HA -0.140 4.600 4.740 0.000 0.000 0.186 386 N C 2.033 177.567 175.510 0.040 0.000 1.023 386 N CA 1.750 54.818 53.050 0.030 0.000 0.852 386 N CB 0.026 38.658 38.487 0.241 0.000 0.998 386 N HN 0.454 nan 8.380 nan 0.000 0.424 387 S N 0.355 116.040 115.700 -0.026 0.000 2.370 387 S HA -0.093 4.377 4.470 0.000 0.000 0.226 387 S C 2.176 176.722 174.600 -0.091 0.000 1.033 387 S CA 0.930 59.097 58.200 -0.055 0.000 1.011 387 S CB -0.320 62.836 63.200 -0.074 0.000 0.852 387 S HN 0.154 nan 8.310 nan 0.000 0.457 388 V N 0.410 120.239 119.914 -0.142 0.000 2.287 388 V HA -0.226 3.894 4.120 0.000 0.000 0.248 388 V C 1.931 177.875 176.094 -0.250 0.000 1.053 388 V CA 1.786 63.948 62.300 -0.229 0.000 1.027 388 V CB -0.857 30.754 31.823 -0.353 0.000 0.646 388 V HN 0.495 nan 8.190 nan 0.000 0.447 389 Y N 0.449 120.686 120.300 -0.104 0.000 2.314 389 Y HA -0.112 4.438 4.550 0.000 0.000 0.293 389 Y C 2.527 178.402 175.900 -0.042 0.000 1.129 389 Y CA 1.359 59.431 58.100 -0.047 0.000 1.201 389 Y CB -0.255 38.228 38.460 0.037 0.000 0.999 389 Y HN 0.339 nan 8.280 nan 0.000 0.541 390 E N -0.951 119.307 120.200 0.096 0.000 2.208 390 E HA -0.113 4.237 4.350 0.000 0.000 0.193 390 E C 1.723 178.308 176.600 -0.024 0.000 0.988 390 E CA 1.597 58.019 56.400 0.036 0.000 0.828 390 E CB -0.063 29.648 29.700 0.020 0.000 0.763 390 E HN 0.511 nan 8.360 nan 0.000 0.478 391 T N -2.537 111.977 114.554 -0.066 0.000 3.001 391 T HA 0.187 4.537 4.350 0.000 0.000 0.251 391 T C 0.654 175.357 174.700 0.004 0.000 1.040 391 T CA -0.341 61.695 62.100 -0.107 0.000 0.985 391 T CB 0.169 68.861 68.868 -0.294 0.000 1.011 391 T HN -0.044 nan 8.240 nan 0.000 0.509 392 K N 1.055 121.445 120.400 -0.016 0.000 3.069 392 K HA -0.131 4.189 4.320 0.000 0.000 0.267 392 K C 0.330 176.932 176.600 0.003 0.000 1.082 392 K CA 0.132 56.411 56.287 -0.013 0.000 0.782 392 K CB -2.177 30.337 32.500 0.023 0.000 1.230 392 K HN 0.727 nan 8.250 nan 0.000 0.488 393 A N 1.419 124.232 122.820 -0.012 0.000 2.567 393 A HA -0.052 4.268 4.320 0.000 0.000 0.240 393 A C 1.138 178.696 177.584 -0.044 0.000 1.053 393 A CA 0.488 52.541 52.037 0.028 0.000 0.755 393 A CB 0.256 19.243 19.000 -0.022 0.000 0.978 393 A HN 0.285 nan 8.150 nan 0.000 0.507 394 K N 0.922 121.313 120.400 -0.015 0.000 2.426 394 K HA 0.304 4.624 4.320 0.000 0.000 0.193 394 K C 0.416 176.957 176.600 -0.097 0.000 1.028 394 K CA 1.048 57.301 56.287 -0.056 0.000 1.047 394 K CB 0.130 32.617 32.500 -0.022 0.000 0.821 394 K HN 0.823 nan 8.250 nan 0.000 0.513 395 A N 0.766 123.541 122.820 -0.076 0.000 2.612 395 A HA 0.673 4.993 4.320 0.000 0.000 0.293 395 A C -1.364 176.179 177.584 -0.068 0.000 1.075 395 A CA -0.745 51.231 52.037 -0.102 0.000 0.680 395 A CB 1.375 20.364 19.000 -0.017 0.000 1.279 395 A HN 0.026 nan 8.150 nan 0.000 0.411 396 M N 0.970 120.525 119.600 -0.075 0.000 2.528 396 M HA 0.557 5.037 4.480 0.000 0.000 0.321 396 M C -1.357 174.943 176.300 0.000 0.000 1.153 396 M CA -0.842 54.433 55.300 -0.041 0.000 0.951 396 M CB 2.216 34.780 32.600 -0.061 0.000 1.705 396 M HN 0.396 nan 8.290 nan 0.000 0.451 397 V N 3.535 123.456 119.914 0.012 0.000 2.376 397 V HA 0.396 4.516 4.120 0.000 0.000 0.287 397 V C -0.712 175.395 176.094 0.022 0.000 1.015 397 V CA -0.689 61.627 62.300 0.027 0.000 0.834 397 V CB 1.832 33.673 31.823 0.029 0.000 1.001 397 V HN 0.605 nan 8.190 nan 0.000 0.428 398 V N 6.489 126.419 119.914 0.026 0.000 2.370 398 V HA 0.460 4.580 4.120 0.000 0.000 0.283 398 V C -0.042 176.074 176.094 0.037 0.000 1.023 398 V CA -0.605 61.717 62.300 0.037 0.000 0.857 398 V CB 1.663 33.510 31.823 0.039 0.000 0.985 398 V HN 0.609 nan 8.190 nan 0.000 0.443 399 L N 4.099 125.355 121.223 0.056 0.000 2.259 399 L HA 0.547 4.887 4.340 0.000 0.000 0.288 399 L C 0.252 177.184 176.870 0.104 0.000 1.051 399 L CA 0.309 55.174 54.840 0.041 0.000 0.824 399 L CB 1.127 43.175 42.059 -0.020 0.000 1.206 399 L HN 0.676 nan 8.230 nan 0.000 0.429 400 S N 2.092 117.836 115.700 0.073 0.000 2.557 400 S HA 0.390 4.860 4.470 0.000 0.000 0.291 400 S C 0.485 175.130 174.600 0.074 0.000 1.116 400 S CA -0.645 57.605 58.200 0.084 0.000 0.992 400 S CB 1.502 64.742 63.200 0.066 0.000 1.028 400 S HN 0.706 nan 8.310 nan 0.000 0.484 401 N N 1.086 119.835 118.700 0.081 0.000 2.387 401 N HA -0.027 4.713 4.740 0.000 0.000 0.176 401 N C 1.435 176.987 175.510 0.069 0.000 1.022 401 N CA 1.048 54.144 53.050 0.077 0.000 0.883 401 N CB 0.167 38.703 38.487 0.081 0.000 1.019 401 N HN 0.703 nan 8.380 nan 0.000 0.435 402 T N -3.251 111.339 114.554 0.061 0.000 3.044 402 T HA 0.353 4.703 4.350 0.000 0.000 0.255 402 T C 1.605 176.332 174.700 0.046 0.000 1.073 402 T CA 0.732 62.862 62.100 0.049 0.000 1.125 402 T CB 0.605 69.499 68.868 0.043 0.000 0.908 402 T HN 0.298 nan 8.240 nan 0.000 0.480 403 G N 1.405 110.235 108.800 0.050 0.000 2.307 403 G HA2 -0.291 3.669 3.960 0.000 0.000 0.210 403 G HA3 -0.291 3.669 3.960 0.000 0.000 0.210 403 G C 0.944 175.872 174.900 0.047 0.000 1.005 403 G CA 0.518 45.646 45.100 0.047 0.000 0.634 403 G HN 0.505 nan 8.290 nan 0.000 0.496 404 R N 1.419 121.946 120.500 0.044 0.000 2.206 404 R HA -0.179 4.161 4.340 0.000 0.000 0.240 404 R C 2.792 179.121 176.300 0.047 0.000 1.117 404 R CA 3.246 59.371 56.100 0.043 0.000 0.915 404 R CB -0.915 29.407 30.300 0.037 0.000 0.888 404 R HN 0.448 nan 8.270 nan 0.000 0.432 405 S N -0.461 115.265 115.700 0.043 0.000 2.359 405 S HA -0.230 4.240 4.470 0.000 0.000 0.223 405 S C 1.946 176.577 174.600 0.051 0.000 1.039 405 S CA 1.383 59.606 58.200 0.039 0.000 1.042 405 S CB -0.600 62.622 63.200 0.037 0.000 0.915 405 S HN 0.618 nan 8.310 nan 0.000 0.439 406 A N 1.264 124.116 122.820 0.053 0.000 1.883 406 A HA -0.145 4.175 4.320 0.000 0.000 0.217 406 A C 2.117 179.739 177.584 0.063 0.000 1.186 406 A CA 1.862 53.931 52.037 0.054 0.000 0.624 406 A CB -0.541 18.489 19.000 0.050 0.000 0.822 406 A HN 0.400 nan 8.150 nan 0.000 0.444 407 R N -1.423 119.114 120.500 0.061 0.000 2.115 407 R HA -0.014 4.326 4.340 0.000 0.000 0.230 407 R C 1.908 178.261 176.300 0.088 0.000 1.111 407 R CA 1.116 57.255 56.100 0.064 0.000 0.976 407 R CB -0.314 30.018 30.300 0.054 0.000 0.870 407 R HN 0.467 nan 8.270 nan 0.000 0.445 408 L N -0.416 120.867 121.223 0.100 0.000 2.240 408 L HA -0.036 4.304 4.340 0.000 0.000 0.211 408 L C 1.698 178.694 176.870 0.210 0.000 1.106 408 L CA 1.121 56.052 54.840 0.153 0.000 0.793 408 L CB 0.129 42.262 42.059 0.123 0.000 0.927 408 L HN -0.037 nan 8.230 nan 0.000 0.446 409 V N -0.464 119.533 119.914 0.138 0.000 2.323 409 V HA -0.184 3.936 4.120 0.000 0.000 0.244 409 V C 2.643 178.838 176.094 0.168 0.000 1.041 409 V CA 1.431 63.812 62.300 0.135 0.000 1.025 409 V CB -1.033 30.828 31.823 0.063 0.000 0.656 409 V HN 0.508 nan 8.190 nan 0.000 0.451 410 A N -0.163 122.728 122.820 0.118 0.000 2.131 410 A HA -0.274 4.046 4.320 0.000 0.000 0.220 410 A C 2.274 179.922 177.584 0.106 0.000 1.158 410 A CA 2.090 54.184 52.037 0.094 0.000 0.665 410 A CB -0.543 18.495 19.000 0.063 0.000 0.795 410 A HN 0.581 nan 8.150 nan 0.000 0.460 411 K N -1.332 119.156 120.400 0.146 0.000 2.057 411 K HA -0.153 4.167 4.320 0.000 0.000 0.207 411 K C 0.969 177.586 176.600 0.028 0.000 1.049 411 K CA 1.614 57.941 56.287 0.067 0.000 0.931 411 K CB -0.281 32.251 32.500 0.053 0.000 0.714 411 K HN 0.558 nan 8.250 nan 0.000 0.440 412 Y N 1.209 121.612 120.300 0.173 0.000 2.470 412 Y HA 0.221 4.771 4.550 0.000 0.000 0.284 412 Y C -0.364 175.728 175.900 0.319 0.000 1.188 412 Y CA -0.398 57.888 58.100 0.310 0.000 1.269 412 Y CB 0.415 39.106 38.460 0.385 0.000 1.094 412 Y HN -0.048 nan 8.280 nan 0.000 0.518 413 R N 0.245 120.907 120.500 0.269 0.000 2.865 413 R HA -0.156 4.184 4.340 0.000 0.000 0.269 413 R C -3.008 173.434 176.300 0.237 0.000 0.915 413 R CA 0.129 56.339 56.100 0.183 0.000 0.715 413 R CB -1.675 28.718 30.300 0.155 0.000 1.735 413 R HN 0.267 nan 8.270 nan 0.000 0.506 414 P HA 0.015 nan 4.420 nan 0.000 0.274 414 P C 0.264 177.493 177.300 -0.118 0.000 1.256 414 P CA -0.301 62.726 63.100 -0.121 0.000 0.795 414 P CB 0.433 32.006 31.700 -0.211 0.000 1.038 415 N N -0.159 118.312 118.700 -0.381 0.000 2.389 415 N HA 0.065 4.805 4.740 0.000 0.000 0.237 415 N C -0.053 175.345 175.510 -0.187 0.000 1.148 415 N CA -0.429 52.522 53.050 -0.166 0.000 0.854 415 N CB -1.304 37.129 38.487 -0.091 0.000 1.115 415 N HN 0.459 nan 8.380 nan 0.000 0.492 416 C N -2.967 116.204 119.300 -0.216 0.000 3.323 416 C HA 0.756 5.216 4.460 0.000 0.000 0.324 416 C C -3.039 171.744 174.990 -0.344 0.000 1.428 416 C CA -1.925 56.930 59.018 -0.272 0.000 1.368 416 C CB 1.388 28.965 27.740 -0.273 0.000 1.731 416 C HN 0.033 nan 8.230 nan 0.000 0.455 417 P HA 0.457 nan 4.420 nan 0.000 0.271 417 P C -0.868 176.221 177.300 -0.352 0.000 1.218 417 P CA 0.174 62.752 63.100 -0.869 0.000 0.780 417 P CB 0.260 30.894 31.700 -1.776 0.000 0.901 418 I N 1.765 122.257 120.570 -0.129 0.000 2.359 418 I HA 0.297 4.467 4.170 0.000 0.000 0.294 418 I C -0.282 175.862 176.117 0.044 0.000 0.987 418 I CA -0.905 60.380 61.300 -0.026 0.000 1.225 418 I CB 1.571 39.583 38.000 0.021 0.000 1.366 418 I HN -0.048 nan 8.210 nan 0.000 0.466 419 V N 5.765 125.715 119.914 0.061 0.000 2.326 419 V HA 0.194 4.314 4.120 0.000 0.000 0.281 419 V C -0.140 175.977 176.094 0.039 0.000 1.015 419 V CA -0.567 61.795 62.300 0.104 0.000 0.823 419 V CB 1.353 33.303 31.823 0.213 0.000 1.009 419 V HN 0.879 nan 8.190 nan 0.000 0.436 420 C N 6.184 125.491 119.300 0.011 0.000 2.452 420 C HA 0.722 5.182 4.460 0.000 0.000 0.379 420 C C 0.166 175.145 174.990 -0.018 0.000 1.275 420 C CA -0.056 58.966 59.018 0.007 0.000 2.056 420 C CB 0.513 28.266 27.740 0.022 0.000 2.506 420 C HN 0.693 nan 8.230 nan 0.000 0.560 421 V N 6.284 126.196 119.914 -0.003 0.000 2.444 421 V HA 0.600 4.720 4.120 0.000 0.000 0.294 421 V C 0.064 176.167 176.094 0.016 0.000 1.022 421 V CA -0.117 62.178 62.300 -0.007 0.000 0.850 421 V CB 1.961 33.758 31.823 -0.044 0.000 0.992 421 V HN 1.044 nan 8.190 nan 0.000 0.426 422 T N 1.307 115.901 114.554 0.068 0.000 2.903 422 T HA 0.339 4.689 4.350 0.000 0.000 0.299 422 T C 0.946 175.733 174.700 0.144 0.000 1.093 422 T CA -0.004 62.158 62.100 0.104 0.000 1.002 422 T CB 1.893 70.845 68.868 0.140 0.000 1.127 422 T HN 0.754 nan 8.240 nan 0.000 0.488 423 T N -0.847 113.787 114.554 0.132 0.000 3.035 423 T HA 0.166 4.516 4.350 0.000 0.000 0.259 423 T C 0.774 175.671 174.700 0.329 0.000 1.078 423 T CA 0.193 62.387 62.100 0.157 0.000 1.132 423 T CB 0.055 68.986 68.868 0.104 0.000 0.900 423 T HN 0.305 nan 8.240 nan 0.000 0.480 424 R N 0.636 121.280 120.500 0.241 0.000 2.254 424 R HA 0.476 4.816 4.340 0.000 0.000 0.318 424 R C 0.610 176.999 176.300 0.148 0.000 1.031 424 R CA -0.559 55.649 56.100 0.181 0.000 0.905 424 R CB 1.053 31.412 30.300 0.099 0.000 1.050 424 R HN 0.036 nan 8.270 nan 0.000 0.456 425 L N 2.582 123.814 121.223 0.015 0.000 2.072 425 L HA -0.112 4.228 4.340 0.000 0.000 0.205 425 L C 2.063 178.878 176.870 -0.092 0.000 1.079 425 L CA 1.793 56.521 54.840 -0.186 0.000 0.752 425 L CB -0.389 41.434 42.059 -0.393 0.000 0.906 425 L HN 0.683 nan 8.230 nan 0.000 0.436 426 Q N -1.343 118.424 119.800 -0.055 0.000 2.297 426 Q HA -0.196 4.144 4.340 0.000 0.000 0.208 426 Q C 1.705 177.698 176.000 -0.013 0.000 0.981 426 Q CA 1.805 57.585 55.803 -0.039 0.000 0.876 426 Q CB 0.090 28.809 28.738 -0.030 0.000 0.921 426 Q HN 0.532 nan 8.270 nan 0.000 0.446 427 T N -0.449 114.113 114.554 0.013 0.000 2.777 427 T HA -0.145 4.205 4.350 0.000 0.000 0.266 427 T C 1.908 176.621 174.700 0.023 0.000 1.040 427 T CA 1.145 63.262 62.100 0.029 0.000 1.141 427 T CB -0.353 68.549 68.868 0.055 0.000 0.868 427 T HN 0.415 nan 8.240 nan 0.000 0.444 428 C N 1.469 120.780 119.300 0.018 0.000 2.388 428 C HA -0.084 4.376 4.460 0.000 0.000 0.277 428 C C 2.870 177.857 174.990 -0.005 0.000 1.210 428 C CA 0.615 59.637 59.018 0.007 0.000 1.743 428 C CB -1.015 26.719 27.740 -0.009 0.000 2.047 428 C HN 0.549 nan 8.230 nan 0.000 0.458 429 R N 0.362 120.848 120.500 -0.023 0.000 2.097 429 R HA -0.206 4.134 4.340 0.000 0.000 0.236 429 R C 2.386 178.682 176.300 -0.005 0.000 1.135 429 R CA 1.798 57.885 56.100 -0.021 0.000 0.934 429 R CB -0.553 29.723 30.300 -0.040 0.000 0.846 429 R HN 0.671 nan 8.270 nan 0.000 0.431 430 Q N 0.351 120.149 119.800 -0.003 0.000 2.197 430 Q HA -0.151 4.189 4.340 0.000 0.000 0.207 430 Q C 2.023 178.037 176.000 0.023 0.000 0.984 430 Q CA 1.068 56.876 55.803 0.009 0.000 0.869 430 Q CB -0.091 28.653 28.738 0.009 0.000 0.906 430 Q HN 0.413 nan 8.270 nan 0.000 0.426 431 L N 0.861 122.097 121.223 0.023 0.000 2.610 431 L HA -0.067 4.273 4.340 0.000 0.000 0.232 431 L C 1.144 178.033 176.870 0.031 0.000 1.149 431 L CA -0.069 54.789 54.840 0.030 0.000 0.872 431 L CB -0.146 41.932 42.059 0.032 0.000 0.992 431 L HN 0.186 nan 8.230 nan 0.000 0.447 432 N N 0.666 119.382 118.700 0.027 0.000 2.573 432 N HA -0.089 4.651 4.740 0.000 0.000 0.187 432 N C 1.526 177.057 175.510 0.035 0.000 1.107 432 N CA 0.917 53.984 53.050 0.029 0.000 0.918 432 N CB 0.088 38.590 38.487 0.025 0.000 0.966 432 N HN 0.569 nan 8.380 nan 0.000 0.448 433 I N -3.342 117.253 120.570 0.042 0.000 4.018 433 I HA 0.226 4.396 4.170 0.000 0.000 0.337 433 I C -0.590 175.544 176.117 0.027 0.000 1.327 433 I CA -0.075 61.253 61.300 0.046 0.000 1.100 433 I CB 0.194 38.243 38.000 0.082 0.000 1.025 433 I HN -0.268 nan 8.210 nan 0.000 0.396 434 T N 3.066 117.636 114.554 0.026 0.000 2.771 434 T HA 0.296 4.646 4.350 0.000 0.000 0.281 434 T C -0.118 174.590 174.700 0.013 0.000 0.982 434 T CA -0.533 61.578 62.100 0.019 0.000 0.978 434 T CB 1.660 70.546 68.868 0.030 0.000 0.930 434 T HN 0.290 nan 8.240 nan 0.000 0.447 435 Q N 1.798 121.594 119.800 -0.006 0.000 2.394 435 Q HA 0.367 4.707 4.340 0.000 0.000 0.248 435 Q C 0.980 176.985 176.000 0.008 0.000 0.992 435 Q CA 0.631 56.420 55.803 -0.024 0.000 0.888 435 Q CB 0.419 29.121 28.738 -0.060 0.000 1.257 435 Q HN 1.116 nan 8.270 nan 0.000 0.462 436 G N 1.265 110.077 108.800 0.020 0.000 2.162 436 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 436 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 436 G C -0.280 174.752 174.900 0.220 0.000 0.976 436 G CA 0.219 45.412 45.100 0.155 0.000 0.655 436 G HN 0.599 nan 8.290 nan 0.000 0.533 437 V N 0.122 120.129 119.914 0.155 0.000 2.581 437 V HA 0.679 4.799 4.120 0.000 0.000 0.303 437 V C 0.056 176.259 176.094 0.182 0.000 1.041 437 V CA -0.699 61.690 62.300 0.148 0.000 0.907 437 V CB 1.912 33.784 31.823 0.082 0.000 0.994 437 V HN 0.360 nan 8.190 nan 0.000 0.442 438 E N 1.580 121.897 120.200 0.195 0.000 2.238 438 E HA 0.600 4.950 4.350 0.000 0.000 0.267 438 E C -1.209 175.377 176.600 -0.024 0.000 0.887 438 E CA -0.538 55.953 56.400 0.153 0.000 0.769 438 E CB 2.158 32.086 29.700 0.380 0.000 1.187 438 E HN 0.701 nan 8.360 nan 0.000 0.416 439 S N 1.258 116.904 115.700 -0.088 0.000 2.449 439 S HA 0.451 4.921 4.470 0.000 0.000 0.310 439 S C -0.407 174.069 174.600 -0.207 0.000 1.096 439 S CA -0.851 57.287 58.200 -0.103 0.000 1.095 439 S CB 1.366 64.554 63.200 -0.020 0.000 1.007 439 S HN 0.209 nan 8.310 nan 0.000 0.474 440 V N 4.216 124.008 119.914 -0.203 0.000 2.370 440 V HA 0.383 4.503 4.120 0.000 0.000 0.283 440 V C -0.482 175.651 176.094 0.064 0.000 1.023 440 V CA -0.746 61.453 62.300 -0.169 0.000 0.857 440 V CB 0.881 32.561 31.823 -0.237 0.000 0.985 440 V HN 0.861 nan 8.190 nan 0.000 0.443 441 F N 6.168 126.092 119.950 -0.043 0.000 2.456 441 F HA 0.452 4.979 4.527 0.000 0.000 0.358 441 F C -0.531 175.314 175.800 0.074 0.000 1.095 441 F CA -1.134 56.871 58.000 0.009 0.000 1.216 441 F CB 0.606 39.595 39.000 -0.018 0.000 1.125 441 F HN 0.423 nan 8.300 nan 0.000 0.549 442 F N 6.331 125.856 119.950 -0.708 0.000 2.430 442 F HA 0.242 4.769 4.527 0.000 0.000 0.362 442 F C -0.455 174.750 175.800 -0.991 0.000 1.103 442 F CA -0.991 56.601 58.000 -0.680 0.000 1.045 442 F CB 0.226 39.031 39.000 -0.325 0.000 1.276 442 F HN 0.408 nan 8.300 nan 0.000 0.444 443 D N 4.757 124.339 120.400 -1.364 0.000 2.342 443 D HA 0.203 4.843 4.640 0.000 0.000 0.260 443 D C 1.074 177.061 176.300 -0.522 0.000 1.278 443 D CA 0.495 53.959 54.000 -0.893 0.000 0.910 443 D CB 1.444 41.961 40.800 -0.471 0.000 1.079 443 D HN 0.640 nan 8.370 nan 0.000 0.496 444 A N 3.739 126.427 122.820 -0.221 0.000 2.070 444 A HA -0.161 4.159 4.320 0.000 0.000 0.220 444 A C 1.757 179.287 177.584 -0.091 0.000 1.159 444 A CA 1.164 53.151 52.037 -0.083 0.000 0.656 444 A CB -0.109 18.902 19.000 0.018 0.000 0.800 444 A HN 0.554 nan 8.150 nan 0.000 0.453 445 D N -0.633 119.721 120.400 -0.077 0.000 2.091 445 D HA -0.043 4.597 4.640 0.000 0.000 0.199 445 D C 2.069 178.306 176.300 -0.105 0.000 0.980 445 D CA 1.366 55.341 54.000 -0.043 0.000 0.831 445 D CB -0.008 40.794 40.800 0.003 0.000 0.987 445 D HN 0.413 nan 8.370 nan 0.000 0.460 446 K N -0.574 119.731 120.400 -0.158 0.000 2.202 446 K HA 0.224 4.544 4.320 0.000 0.000 0.201 446 K C 1.072 177.534 176.600 -0.230 0.000 1.051 446 K CA 0.325 56.513 56.287 -0.165 0.000 0.977 446 K CB 0.432 32.848 32.500 -0.139 0.000 0.792 446 K HN 0.069 nan 8.250 nan 0.000 0.469 447 L N 0.869 121.884 121.223 -0.347 0.000 2.848 447 L HA 0.254 4.594 4.340 0.000 0.000 0.240 447 L C 0.332 176.998 176.870 -0.339 0.000 1.232 447 L CA -0.526 54.086 54.840 -0.380 0.000 1.031 447 L CB 0.102 41.782 42.059 -0.632 0.000 1.338 447 L HN 0.275 nan 8.230 nan 0.000 0.509 448 G N 0.009 108.587 108.800 -0.370 0.000 2.860 448 G HA2 -0.269 3.691 3.960 0.000 0.000 0.553 448 G HA3 -0.269 3.691 3.960 0.000 0.000 0.553 448 G C 0.328 174.912 174.900 -0.526 0.000 1.439 448 G CA -0.148 44.609 45.100 -0.571 0.000 0.879 448 G HN 0.392 nan 8.290 nan 0.000 0.545 449 H N 0.405 119.194 119.070 -0.469 0.000 2.512 449 H HA 0.126 4.682 4.556 0.000 0.000 0.279 449 H C 1.321 176.137 175.328 -0.854 0.000 0.999 449 H CA 0.993 56.577 56.048 -0.773 0.000 1.283 449 H CB 0.148 29.107 29.762 -1.338 0.000 1.421 449 H HN 0.781 nan 8.280 nan 0.000 0.554 450 D N -0.457 119.543 120.400 -0.666 0.000 2.990 450 D HA -0.158 4.482 4.640 0.000 0.000 0.245 450 D C 0.129 176.235 176.300 -0.324 0.000 1.120 450 D CA 0.164 53.895 54.000 -0.448 0.000 0.838 450 D CB -1.555 39.020 40.800 -0.375 0.000 1.000 450 D HN 0.450 nan 8.370 nan 0.000 0.420 451 W N 0.362 121.660 121.300 -0.003 0.000 2.467 451 W HA 0.114 4.774 4.660 0.000 0.000 0.275 451 W C 2.501 179.008 176.519 -0.021 0.000 1.239 451 W CA 0.145 57.489 57.345 -0.003 0.000 1.266 451 W CB 0.031 29.503 29.460 0.020 0.000 1.112 451 W HN 0.467 nan 8.180 nan 0.000 0.576 452 G N 0.088 108.987 108.800 0.164 0.000 2.572 452 G HA2 -0.114 3.846 3.960 0.000 0.000 0.216 452 G HA3 -0.114 3.846 3.960 0.000 0.000 0.216 452 G C 0.987 175.902 174.900 0.026 0.000 1.133 452 G CA 0.674 45.834 45.100 0.099 0.000 0.791 452 G HN 0.247 nan 8.290 nan 0.000 0.538 453 K N -0.333 120.047 120.400 -0.034 0.000 3.548 453 K HA -0.261 4.059 4.320 0.000 0.000 0.310 453 K C 1.865 178.399 176.600 -0.110 0.000 1.282 453 K CA 1.431 57.643 56.287 -0.126 0.000 1.008 453 K CB -0.943 31.464 32.500 -0.154 0.000 1.265 453 K HN 0.629 nan 8.250 nan 0.000 0.430 454 E N 1.119 121.300 120.200 -0.032 0.000 2.204 454 E HA -0.204 4.146 4.350 0.000 0.000 0.195 454 E C 1.329 177.873 176.600 -0.093 0.000 0.990 454 E CA 1.820 58.195 56.400 -0.042 0.000 0.821 454 E CB -0.207 29.485 29.700 -0.013 0.000 0.750 454 E HN 0.631 nan 8.360 nan 0.000 0.477 455 H N 0.898 119.874 119.070 -0.157 0.000 2.333 455 H HA 0.165 4.721 4.556 0.000 0.000 0.302 455 H C 2.331 177.475 175.328 -0.307 0.000 1.075 455 H CA 1.840 57.798 56.048 -0.150 0.000 1.348 455 H CB -0.007 29.711 29.762 -0.074 0.000 1.393 455 H HN 0.073 nan 8.280 nan 0.000 0.509 456 R N -0.138 120.046 120.500 -0.526 0.000 2.105 456 R HA -0.105 4.235 4.340 0.000 0.000 0.239 456 R C 2.163 178.310 176.300 -0.255 0.000 1.135 456 R CA 1.265 56.966 56.100 -0.664 0.000 0.967 456 R CB -0.278 29.603 30.300 -0.698 0.000 0.861 456 R HN 0.155 nan 8.270 nan 0.000 0.442 457 V N 0.641 120.450 119.914 -0.175 0.000 2.358 457 V HA -0.205 3.915 4.120 0.000 0.000 0.246 457 V C 2.399 178.463 176.094 -0.050 0.000 1.047 457 V CA 1.830 64.076 62.300 -0.089 0.000 1.035 457 V CB -0.620 31.161 31.823 -0.070 0.000 0.658 457 V HN 0.405 nan 8.190 nan 0.000 0.452 458 A N 0.191 122.973 122.820 -0.064 0.000 1.917 458 A HA -0.227 4.093 4.320 0.000 0.000 0.219 458 A C 2.396 179.987 177.584 0.013 0.000 1.182 458 A CA 2.404 54.418 52.037 -0.038 0.000 0.633 458 A CB -0.807 18.147 19.000 -0.077 0.000 0.819 458 A HN 0.598 nan 8.150 nan 0.000 0.448 459 A N -0.710 122.132 122.820 0.036 0.000 1.969 459 A HA 0.199 4.519 4.320 0.000 0.000 0.218 459 A C 2.362 180.011 177.584 0.107 0.000 1.169 459 A CA 1.779 53.877 52.037 0.101 0.000 0.635 459 A CB -1.287 17.824 19.000 0.185 0.000 0.810 459 A HN 0.707 nan 8.150 nan 0.000 0.445 460 G N -0.222 108.613 108.800 0.058 0.000 2.511 460 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 460 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 460 G C 1.528 176.510 174.900 0.137 0.000 1.218 460 G CA 1.363 46.514 45.100 0.085 0.000 0.788 460 G HN 0.294 nan 8.290 nan 0.000 0.560 461 V N 0.676 120.638 119.914 0.080 0.000 2.332 461 V HA -0.161 3.959 4.120 0.000 0.000 0.248 461 V C 2.849 178.985 176.094 0.071 0.000 1.055 461 V CA 2.153 64.495 62.300 0.069 0.000 1.038 461 V CB -0.382 31.458 31.823 0.028 0.000 0.651 461 V HN 0.275 nan 8.190 nan 0.000 0.450 462 E N -0.357 119.887 120.200 0.072 0.000 2.085 462 E HA -0.234 4.116 4.350 0.000 0.000 0.194 462 E C 1.962 178.607 176.600 0.075 0.000 0.994 462 E CA 1.507 57.942 56.400 0.057 0.000 0.801 462 E CB -0.413 29.325 29.700 0.062 0.000 0.743 462 E HN 0.607 nan 8.360 nan 0.000 0.453 463 F N 0.916 120.867 119.950 0.002 0.000 2.075 463 F HA -0.188 4.339 4.527 0.000 0.000 0.297 463 F C 2.176 177.947 175.800 -0.048 0.000 1.113 463 F CA 1.863 59.860 58.000 -0.005 0.000 1.218 463 F CB -0.699 38.325 39.000 0.041 0.000 0.984 463 F HN 0.036 nan 8.300 nan 0.000 0.472 464 A N 0.349 123.238 122.820 0.116 0.000 1.884 464 A HA -0.333 3.987 4.320 0.000 0.000 0.219 464 A C 2.332 179.793 177.584 -0.205 0.000 1.197 464 A CA 2.323 54.391 52.037 0.051 0.000 0.637 464 A CB -1.139 17.982 19.000 0.202 0.000 0.827 464 A HN 0.494 nan 8.150 nan 0.000 0.450 465 K N -0.163 120.168 120.400 -0.115 0.000 2.103 465 K HA -0.184 4.136 4.320 0.000 0.000 0.207 465 K C 2.386 178.848 176.600 -0.230 0.000 1.048 465 K CA 1.849 58.056 56.287 -0.135 0.000 0.930 465 K CB -0.182 32.274 32.500 -0.073 0.000 0.716 465 K HN 0.692 nan 8.250 nan 0.000 0.444 466 S N 0.165 115.691 115.700 -0.290 0.000 2.387 466 S HA -0.024 4.446 4.470 0.000 0.000 0.226 466 S C 1.581 175.906 174.600 -0.458 0.000 1.026 466 S CA 0.640 58.652 58.200 -0.314 0.000 0.972 466 S CB 0.002 63.047 63.200 -0.259 0.000 0.814 466 S HN 0.111 nan 8.310 nan 0.000 0.477 467 K N 1.378 121.310 120.400 -0.779 0.000 2.551 467 K HA 0.184 4.504 4.320 0.000 0.000 0.192 467 K C 1.136 177.237 176.600 -0.832 0.000 1.027 467 K CA 0.583 56.310 56.287 -0.933 0.000 1.059 467 K CB -0.687 30.951 32.500 -1.437 0.000 0.831 467 K HN 0.677 nan 8.250 nan 0.000 0.508 468 G N 1.504 109.970 108.800 -0.556 0.000 2.256 468 G HA2 -0.267 3.693 3.960 0.000 0.000 0.272 468 G HA3 -0.267 3.693 3.960 0.000 0.000 0.272 468 G C 0.257 175.081 174.900 -0.126 0.000 1.076 468 G CA 0.179 45.116 45.100 -0.272 0.000 0.882 468 G HN 0.228 nan 8.290 nan 0.000 0.497 469 Y N -1.056 119.173 120.300 -0.119 0.000 2.396 469 Y HA 0.389 4.939 4.550 0.000 0.000 0.292 469 Y C 1.657 177.501 175.900 -0.094 0.000 1.128 469 Y CA 0.122 58.150 58.100 -0.120 0.000 1.194 469 Y CB -0.075 38.290 38.460 -0.157 0.000 1.124 469 Y HN 0.735 nan 8.280 nan 0.000 0.543 470 V N -0.711 119.239 119.914 0.061 0.000 2.709 470 V HA 0.663 4.783 4.120 0.000 0.000 0.308 470 V C -0.990 175.086 176.094 -0.031 0.000 1.062 470 V CA -1.160 61.146 62.300 0.011 0.000 0.901 470 V CB 1.759 33.593 31.823 0.018 0.000 1.003 470 V HN 0.136 nan 8.190 nan 0.000 0.425 471 Q N 1.124 120.900 119.800 -0.041 0.000 2.378 471 Q HA 0.573 4.913 4.340 0.000 0.000 0.276 471 Q C -0.448 175.514 176.000 -0.064 0.000 1.083 471 Q CA -1.008 54.764 55.803 -0.052 0.000 0.856 471 Q CB 1.546 30.254 28.738 -0.049 0.000 1.383 471 Q HN 0.780 nan 8.270 nan 0.000 0.458 472 T N 1.128 115.645 114.554 -0.062 0.000 2.750 472 T HA 0.222 4.572 4.350 0.000 0.000 0.277 472 T C 1.028 175.673 174.700 -0.092 0.000 0.996 472 T CA 1.138 63.196 62.100 -0.070 0.000 1.195 472 T CB -0.256 68.578 68.868 -0.057 0.000 0.963 472 T HN 0.958 nan 8.240 nan 0.000 0.516 473 G N 3.408 112.130 108.800 -0.129 0.000 2.391 473 G HA2 -0.180 3.780 3.960 0.000 0.000 0.204 473 G HA3 -0.180 3.780 3.960 0.000 0.000 0.204 473 G C 0.004 174.726 174.900 -0.297 0.000 1.012 473 G CA -0.356 44.633 45.100 -0.185 0.000 0.651 473 G HN 0.639 nan 8.290 nan 0.000 0.494 474 D N 0.003 120.273 120.400 -0.218 0.000 2.363 474 D HA 0.470 5.110 4.640 0.000 0.000 0.240 474 D C -0.276 175.851 176.300 -0.289 0.000 1.236 474 D CA 0.460 54.333 54.000 -0.212 0.000 0.927 474 D CB 0.295 41.044 40.800 -0.085 0.000 1.150 474 D HN 0.159 nan 8.370 nan 0.000 0.458 475 Y N -0.330 119.953 120.300 -0.030 0.000 2.377 475 Y HA 0.311 4.861 4.550 0.000 0.000 0.339 475 Y C 0.091 175.967 175.900 -0.039 0.000 1.011 475 Y CA -0.830 57.251 58.100 -0.033 0.000 1.093 475 Y CB 1.714 40.152 38.460 -0.037 0.000 1.201 475 Y HN 0.192 nan 8.280 nan 0.000 0.455 476 C N 4.123 123.522 119.300 0.165 0.000 2.340 476 C HA 0.724 5.184 4.460 0.000 0.000 0.323 476 C C -0.712 174.305 174.990 0.045 0.000 1.260 476 C CA -0.729 58.331 59.018 0.070 0.000 1.464 476 C CB -0.308 27.462 27.740 0.050 0.000 2.156 476 C HN 0.625 nan 8.230 nan 0.000 0.476 477 V N 7.092 127.007 119.914 0.001 0.000 2.432 477 V HA 0.321 4.441 4.120 0.000 0.000 0.271 477 V C 0.153 176.241 176.094 -0.010 0.000 1.046 477 V CA -0.061 62.227 62.300 -0.021 0.000 0.945 477 V CB 1.352 33.140 31.823 -0.058 0.000 0.992 477 V HN 0.695 nan 8.190 nan 0.000 0.471 478 V N 7.143 127.057 119.914 0.000 0.000 2.398 478 V HA 0.511 4.631 4.120 0.000 0.000 0.286 478 V C -0.118 175.986 176.094 0.016 0.000 1.026 478 V CA -0.414 61.891 62.300 0.010 0.000 0.868 478 V CB 1.661 33.490 31.823 0.012 0.000 0.982 478 V HN 0.676 nan 8.190 nan 0.000 0.443 479 I N 5.051 125.637 120.570 0.027 0.000 2.647 479 I HA 0.590 4.760 4.170 0.000 0.000 0.295 479 I C -1.646 174.530 176.117 0.098 0.000 1.078 479 I CA -0.572 60.752 61.300 0.040 0.000 1.048 479 I CB 2.239 40.243 38.000 0.007 0.000 1.239 479 I HN 0.909 nan 8.210 nan 0.000 0.421 480 H N 6.520 125.585 119.070 -0.008 0.000 3.013 480 H HA 0.794 5.350 4.556 0.000 0.000 0.326 480 H C -1.487 173.842 175.328 0.002 0.000 0.973 480 H CA -0.158 55.888 56.048 -0.003 0.000 1.369 480 H CB 1.414 31.174 29.762 -0.004 0.000 1.598 480 H HN 0.732 nan 8.280 nan 0.000 0.518 481 A N 3.781 126.405 122.820 -0.328 0.000 2.284 481 A HA 0.704 5.024 4.320 0.000 0.000 0.317 481 A C -0.405 176.983 177.584 -0.327 0.000 1.120 481 A CA 0.224 52.081 52.037 -0.299 0.000 0.900 481 A CB 0.712 19.642 19.000 -0.117 0.000 1.319 481 A HN 1.044 nan 8.150 nan 0.000 0.494 490 N N 1.076 119.638 118.700 -0.229 0.000 2.573 490 N HA -0.140 4.600 4.740 0.000 0.000 0.275 490 N C -0.458 175.018 175.510 -0.056 0.000 1.208 490 N CA 1.644 54.618 53.050 -0.126 0.000 0.688 490 N CB -0.686 37.757 38.487 -0.072 0.000 0.882 490 N HN 0.986 nan 8.380 nan 0.000 0.548 491 Q N 0.305 120.083 119.800 -0.038 0.000 2.345 491 Q HA 0.589 4.929 4.340 0.000 0.000 0.275 491 Q C -1.378 174.640 176.000 0.030 0.000 1.063 491 Q CA -0.434 55.388 55.803 0.033 0.000 0.819 491 Q CB 1.834 30.646 28.738 0.124 0.000 1.356 491 Q HN 0.341 nan 8.270 nan 0.000 0.418 492 T N 3.152 117.717 114.554 0.018 0.000 3.143 492 T HA 0.483 4.833 4.350 0.000 0.000 0.312 492 T C -0.982 173.720 174.700 0.003 0.000 0.986 492 T CA -0.780 61.324 62.100 0.006 0.000 1.024 492 T CB 0.828 69.687 68.868 -0.014 0.000 1.030 492 T HN 0.515 nan 8.240 nan 0.000 0.448 493 R N 2.310 122.813 120.500 0.006 0.000 2.668 493 R HA 0.753 5.093 4.340 0.000 0.000 0.279 493 R C -0.601 175.696 176.300 -0.005 0.000 0.976 493 R CA -0.993 55.109 56.100 0.003 0.000 0.978 493 R CB 1.655 31.962 30.300 0.011 0.000 1.133 493 R HN 0.526 nan 8.270 nan 0.000 0.484 494 I N 3.542 124.107 120.570 -0.009 0.000 2.390 494 I HA 0.260 4.430 4.170 0.000 0.000 0.283 494 I C -0.368 175.781 176.117 0.054 0.000 1.016 494 I CA -0.536 60.758 61.300 -0.010 0.000 1.151 494 I CB 1.072 39.014 38.000 -0.096 0.000 1.293 494 I HN 0.322 nan 8.210 nan 0.000 0.458 495 L N 6.206 127.485 121.223 0.092 0.000 2.334 495 L HA 0.390 4.730 4.340 0.000 0.000 0.277 495 L C -0.209 176.770 176.870 0.183 0.000 1.075 495 L CA -0.781 54.121 54.840 0.105 0.000 0.804 495 L CB 1.869 43.963 42.059 0.057 0.000 1.174 495 L HN 0.492 nan 8.230 nan 0.000 0.438 496 L N 4.028 125.322 121.223 0.119 0.000 2.352 496 L HA 0.240 4.580 4.340 0.000 0.000 0.272 496 L C -0.163 176.684 176.870 -0.039 0.000 1.109 496 L CA -0.340 54.509 54.840 0.014 0.000 0.952 496 L CB 0.694 42.755 42.059 0.003 0.000 1.314 496 L HN 0.278 nan 8.230 nan 0.000 0.427 497 V N 4.673 124.560 119.914 -0.044 0.000 2.703 497 V HA -0.161 3.959 4.120 0.000 0.000 0.300 497 V C 0.974 177.036 176.094 -0.053 0.000 1.063 497 V CA 0.662 62.938 62.300 -0.040 0.000 1.240 497 V CB -0.886 30.912 31.823 -0.042 0.000 0.845 497 V HN 0.691 nan 8.190 nan 0.000 0.476 498 E N 0.000 120.177 120.200 -0.038 0.000 2.725 498 E HA 0.000 4.350 4.350 0.000 0.000 0.291 498 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 498 E CB 0.000 29.682 29.700 -0.031 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440