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_A 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 0.000 175.355 175.328 0.045 0.000 0.993 -1 H CA 0.000 56.066 56.048 0.029 0.000 1.023 -1 H CB 0.000 29.770 29.762 0.013 0.000 1.292 0 M N 0.794 120.396 119.600 0.004 0.000 2.940 0 M HA 0.300 4.780 4.480 0.000 0.000 0.248 0 M C 0.549 176.877 176.300 0.047 0.000 1.379 0 M CA 0.211 55.552 55.300 0.067 0.000 1.262 0 M CB -0.364 32.257 32.600 0.034 0.000 1.201 0 M HN 0.202 nan 8.290 nan 0.000 0.553 1 S N -0.513 115.162 115.700 -0.042 0.000 2.823 1 S HA 0.373 4.843 4.470 0.000 0.000 0.316 1 S C 0.605 175.187 174.600 -0.030 0.000 1.116 1 S CA -0.260 57.929 58.200 -0.017 0.000 0.911 1 S CB 1.756 64.943 63.200 -0.022 0.000 1.276 1 S HN 0.365 nan 8.310 nan 0.000 0.565 2 Q N 0.406 120.215 119.800 0.015 0.000 2.112 2 Q HA -0.100 4.240 4.340 0.000 0.000 0.206 2 Q C 1.899 177.904 176.000 0.009 0.000 0.987 2 Q CA 2.261 58.095 55.803 0.052 0.000 0.858 2 Q CB -0.710 28.047 28.738 0.032 0.000 0.905 2 Q HN 0.644 nan 8.270 nan 0.000 0.420 3 L N -0.181 121.021 121.223 -0.034 0.000 2.013 3 L HA -0.227 4.113 4.340 0.000 0.000 0.212 3 L C 2.104 178.932 176.870 -0.071 0.000 1.073 3 L CA 2.283 57.092 54.840 -0.052 0.000 0.753 3 L CB -0.791 41.238 42.059 -0.050 0.000 0.890 3 L HN 0.312 nan 8.230 nan 0.000 0.432 4 A N -1.647 121.102 122.820 -0.118 0.000 1.898 4 A HA -0.289 4.031 4.320 0.000 0.000 0.216 4 A C 2.222 179.707 177.584 -0.165 0.000 1.181 4 A CA 1.740 53.664 52.037 -0.189 0.000 0.620 4 A CB -0.971 17.815 19.000 -0.357 0.000 0.819 4 A HN 0.721 nan 8.150 nan 0.000 0.442 5 H N 0.510 119.434 119.070 -0.244 0.000 2.389 5 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 5 H C 1.760 177.101 175.328 0.021 0.000 1.081 5 H CA 1.855 57.898 56.048 -0.008 0.000 1.345 5 H CB -0.196 29.616 29.762 0.083 0.000 1.393 5 H HN 0.380 nan 8.280 nan 0.000 0.520 6 N N 0.354 118.967 118.700 -0.144 0.000 2.272 6 N HA -0.116 4.624 4.740 0.000 0.000 0.185 6 N C 1.882 177.301 175.510 -0.152 0.000 1.014 6 N CA 1.120 54.056 53.050 -0.190 0.000 0.870 6 N CB -0.225 38.196 38.487 -0.112 0.000 0.975 6 N HN 0.440 nan 8.380 nan 0.000 0.433 7 L N 0.240 121.403 121.223 -0.100 0.000 2.156 7 L HA -0.086 4.254 4.340 0.000 0.000 0.208 7 L C 2.338 179.178 176.870 -0.051 0.000 1.095 7 L CA 1.405 56.209 54.840 -0.060 0.000 0.770 7 L CB -0.995 41.044 42.059 -0.032 0.000 0.914 7 L HN 0.327 nan 8.230 nan 0.000 0.439 8 T N -1.697 112.821 114.554 -0.060 0.000 2.770 8 T HA -0.007 4.343 4.350 0.000 0.000 0.258 8 T C 1.014 175.674 174.700 -0.066 0.000 1.039 8 T CA -0.145 61.937 62.100 -0.029 0.000 1.143 8 T CB -0.710 68.180 68.868 0.037 0.000 0.866 8 T HN 0.037 nan 8.240 nan 0.000 0.428 9 L N 2.158 123.283 121.223 -0.164 0.000 2.667 9 L HA 0.116 4.456 4.340 0.000 0.000 0.296 9 L C 0.480 177.298 176.870 -0.087 0.000 1.252 9 L CA 0.131 54.885 54.840 -0.144 0.000 0.891 9 L CB 0.113 42.038 42.059 -0.223 0.000 1.141 9 L HN 0.322 nan 8.230 nan 0.000 0.501 10 S N 1.821 117.484 115.700 -0.062 0.000 2.547 10 S HA 0.444 4.914 4.470 0.000 0.000 0.281 10 S C 0.763 175.272 174.600 -0.152 0.000 1.118 10 S CA -0.884 57.262 58.200 -0.090 0.000 0.947 10 S CB 1.379 64.582 63.200 0.005 0.000 1.053 10 S HN 0.508 nan 8.310 nan 0.000 0.482 11 I N 1.094 121.454 120.570 -0.350 0.000 2.454 11 I HA 0.011 4.181 4.170 0.000 0.000 0.254 11 I C 0.955 176.881 176.117 -0.319 0.000 1.156 11 I CA 1.566 62.632 61.300 -0.390 0.000 1.433 11 I CB -0.442 37.239 38.000 -0.533 0.000 1.082 11 I HN 0.486 nan 8.210 nan 0.000 0.432 12 F N 1.156 121.116 119.950 0.016 0.000 2.780 12 F HA 0.164 4.691 4.527 -0.000 0.000 0.299 12 F C 0.851 176.661 175.800 0.016 0.000 1.146 12 F CA -0.486 57.523 58.000 0.014 0.000 1.428 12 F CB -0.947 38.059 39.000 0.011 0.000 1.115 12 F HN 0.001 nan 8.300 nan 0.000 0.583 13 D N 2.783 123.265 120.400 0.136 0.000 2.417 13 D HA 0.089 4.729 4.640 0.000 0.000 0.250 13 D C -2.092 174.255 176.300 0.078 0.000 1.166 13 D CA -0.916 53.141 54.000 0.095 0.000 0.881 13 D CB 0.555 41.394 40.800 0.065 0.000 1.164 13 D HN -0.009 nan 8.370 nan 0.000 0.467 14 P HA -0.040 nan 4.420 nan 0.000 0.265 14 P C -0.294 177.038 177.300 0.054 0.000 1.193 14 P CA -0.279 62.859 63.100 0.063 0.000 0.765 14 P CB 0.477 32.209 31.700 0.053 0.000 0.823 15 V N 2.067 122.009 119.914 0.047 0.000 2.644 15 V HA 0.102 4.222 4.120 0.000 0.000 0.305 15 V C 1.001 177.125 176.094 0.050 0.000 1.053 15 V CA -0.341 61.984 62.300 0.042 0.000 1.186 15 V CB -0.711 31.129 31.823 0.029 0.000 0.895 15 V HN 0.697 nan 8.190 nan 0.000 0.490 16 A N 4.023 126.877 122.820 0.056 0.000 2.492 16 A HA 0.218 4.538 4.320 0.000 0.000 0.254 16 A C 0.753 178.384 177.584 0.078 0.000 1.091 16 A CA -0.210 51.867 52.037 0.066 0.000 0.768 16 A CB -0.271 18.771 19.000 0.070 0.000 1.028 16 A HN 0.812 nan 8.150 nan 0.000 0.498 17 N N 1.674 120.434 118.700 0.100 0.000 3.298 17 N HA 0.223 4.963 4.740 0.000 0.000 0.292 17 N C -1.712 173.947 175.510 0.248 0.000 1.271 17 N CA 0.303 53.432 53.050 0.132 0.000 1.184 17 N CB -0.443 38.111 38.487 0.111 0.000 1.452 17 N HN 0.581 nan 8.380 nan 0.000 0.534 18 Y N 0.562 120.877 120.300 0.026 0.000 2.348 18 Y HA 0.263 4.813 4.550 -0.000 0.000 0.321 18 Y C -1.004 174.895 175.900 -0.001 0.000 1.163 18 Y CA -1.120 56.990 58.100 0.018 0.000 1.070 18 Y CB 0.919 39.331 38.460 -0.079 0.000 1.250 18 Y HN 0.161 nan 8.280 nan 0.000 0.425 19 R N 4.419 124.620 120.500 -0.499 0.000 2.207 19 R HA 0.703 5.043 4.340 0.000 0.000 0.334 19 R C -0.165 175.707 176.300 -0.713 0.000 1.013 19 R CA 0.653 56.491 56.100 -0.437 0.000 0.858 19 R CB 1.190 31.352 30.300 -0.231 0.000 1.094 19 R HN 0.859 nan 8.270 nan 0.000 0.457 20 A N 4.682 127.215 122.820 -0.478 0.000 1.871 20 A HA 0.209 4.529 4.320 0.000 0.000 0.211 20 A C 0.917 178.372 177.584 -0.215 0.000 1.207 20 A CA 0.695 52.518 52.037 -0.358 0.000 0.620 20 A CB -0.430 18.460 19.000 -0.183 0.000 0.860 20 A HN 0.836 nan 8.150 nan 0.000 0.450 21 A N 0.794 123.507 122.820 -0.178 0.000 2.587 21 A HA 0.348 4.668 4.320 0.000 0.000 0.233 21 A C 0.352 177.877 177.584 -0.099 0.000 1.049 21 A CA 0.226 52.188 52.037 -0.125 0.000 0.754 21 A CB -0.015 18.910 19.000 -0.125 0.000 0.977 21 A HN 0.440 nan 8.150 nan 0.000 0.509 22 R N 0.996 121.460 120.500 -0.059 0.000 2.664 22 R HA 0.586 4.926 4.340 0.000 0.000 0.286 22 R C -0.783 175.510 176.300 -0.013 0.000 0.967 22 R CA -0.526 55.556 56.100 -0.029 0.000 0.933 22 R CB 1.358 31.656 30.300 -0.003 0.000 1.146 22 R HN 0.705 nan 8.270 nan 0.000 0.468 23 I N 3.708 124.280 120.570 0.003 0.000 2.362 23 I HA 0.415 4.585 4.170 0.000 0.000 0.289 23 I C 0.171 176.312 176.117 0.041 0.000 0.994 23 I CA -0.678 60.631 61.300 0.015 0.000 1.158 23 I CB 1.314 39.321 38.000 0.013 0.000 1.315 23 I HN 0.300 nan 8.210 nan 0.000 0.451 24 I N 5.238 125.842 120.570 0.056 0.000 2.359 24 I HA 0.367 4.537 4.170 0.000 0.000 0.294 24 I C -0.420 175.747 176.117 0.083 0.000 0.987 24 I CA -0.382 60.974 61.300 0.093 0.000 1.225 24 I CB 1.534 39.624 38.000 0.151 0.000 1.366 24 I HN 0.557 nan 8.210 nan 0.000 0.466 25 C N 3.539 122.889 119.300 0.084 0.000 2.382 25 C HA 0.428 4.888 4.460 0.000 0.000 0.327 25 C C 0.538 175.586 174.990 0.097 0.000 1.250 25 C CA -0.578 58.486 59.018 0.078 0.000 1.707 25 C CB 1.264 29.039 27.740 0.059 0.000 2.272 25 C HN 0.679 nan 8.230 nan 0.000 0.506 26 T N 5.023 119.638 114.554 0.101 0.000 2.723 26 T HA 0.240 4.590 4.350 0.000 0.000 0.297 26 T C 0.478 175.243 174.700 0.109 0.000 0.925 26 T CA -0.131 62.042 62.100 0.121 0.000 1.030 26 T CB -0.177 68.766 68.868 0.125 0.000 0.905 26 T HN 0.358 nan 8.240 nan 0.000 0.502 27 I N 3.555 124.198 120.570 0.121 0.000 2.648 27 I HA 0.393 4.563 4.170 0.000 0.000 0.284 27 I C 1.106 177.318 176.117 0.159 0.000 1.153 27 I CA 0.357 61.727 61.300 0.117 0.000 1.426 27 I CB 0.052 38.117 38.000 0.109 0.000 1.381 27 I HN 0.762 nan 8.210 nan 0.000 0.571 28 G N 6.458 115.339 108.800 0.134 0.000 2.911 28 G HA2 0.497 4.457 3.960 0.000 0.000 0.299 28 G HA3 0.497 4.457 3.960 0.000 0.000 0.299 28 G C -2.570 172.423 174.900 0.155 0.000 1.283 28 G CA -0.407 44.791 45.100 0.164 0.000 0.805 28 G HN 0.291 nan 8.290 nan 0.000 0.548 29 P HA 0.011 nan 4.420 nan 0.000 0.228 29 P C 1.451 178.787 177.300 0.061 0.000 1.151 29 P CA 1.812 64.981 63.100 0.114 0.000 0.770 29 P CB 0.277 32.012 31.700 0.058 0.000 0.786 30 S N -3.237 112.487 115.700 0.041 0.000 2.559 30 S HA 0.111 4.581 4.470 0.000 0.000 0.226 30 S C 0.958 175.566 174.600 0.013 0.000 1.000 30 S CA 0.350 58.559 58.200 0.015 0.000 0.948 30 S CB -0.861 62.334 63.200 -0.008 0.000 0.870 30 S HN 0.163 nan 8.310 nan 0.000 0.497 31 T N -2.266 112.304 114.554 0.027 0.000 3.475 31 T HA 0.343 4.693 4.350 0.000 0.000 0.310 31 T C 0.821 175.531 174.700 0.016 0.000 0.963 31 T CA -0.376 61.737 62.100 0.022 0.000 0.985 31 T CB 0.151 69.036 68.868 0.029 0.000 1.198 31 T HN 0.236 nan 8.240 nan 0.000 0.508 32 Q N 1.865 121.670 119.800 0.008 0.000 2.354 32 Q HA 0.136 4.476 4.340 0.000 0.000 0.203 32 Q C 0.808 176.783 176.000 -0.040 0.000 0.933 32 Q CA 0.312 56.096 55.803 -0.031 0.000 0.901 32 Q CB 0.263 28.955 28.738 -0.078 0.000 1.007 32 Q HN 0.705 nan 8.270 nan 0.000 0.495 33 S N -0.437 115.250 115.700 -0.022 0.000 2.572 33 S HA 0.049 4.519 4.470 0.000 0.000 0.279 33 S C 1.480 176.071 174.600 -0.015 0.000 1.341 33 S CA -0.082 58.106 58.200 -0.020 0.000 1.043 33 S CB 1.332 64.525 63.200 -0.012 0.000 0.887 33 S HN 0.199 nan 8.310 nan 0.000 0.516 34 V N 0.157 120.061 119.914 -0.016 0.000 2.332 34 V HA -0.218 3.902 4.120 0.000 0.000 0.248 34 V C 2.451 178.542 176.094 -0.005 0.000 1.055 34 V CA 2.206 64.499 62.300 -0.011 0.000 1.038 34 V CB -1.702 30.113 31.823 -0.012 0.000 0.651 34 V HN 1.027 nan 8.190 nan 0.000 0.450 35 E N 2.010 122.208 120.200 -0.004 0.000 2.097 35 E HA -0.229 4.121 4.350 0.000 0.000 0.196 35 E C 2.012 178.613 176.600 0.002 0.000 1.000 35 E CA 2.291 58.691 56.400 -0.001 0.000 0.804 35 E CB -0.641 29.058 29.700 -0.002 0.000 0.740 35 E HN 0.699 nan 8.360 nan 0.000 0.454 36 A N -0.002 122.818 122.820 0.001 0.000 1.970 36 A HA 0.036 4.356 4.320 0.000 0.000 0.216 36 A C 2.181 179.771 177.584 0.010 0.000 1.170 36 A CA 0.900 52.940 52.037 0.006 0.000 0.645 36 A CB -0.390 18.613 19.000 0.004 0.000 0.816 36 A HN 0.327 nan 8.150 nan 0.000 0.447 37 L N -0.470 120.757 121.223 0.006 0.000 2.109 37 L HA -0.125 4.215 4.340 0.000 0.000 0.207 37 L C 2.481 179.358 176.870 0.011 0.000 1.086 37 L CA 1.114 55.959 54.840 0.009 0.000 0.760 37 L CB -0.327 41.734 42.059 0.003 0.000 0.910 37 L HN 0.270 nan 8.230 nan 0.000 0.437 38 K N 0.193 120.598 120.400 0.008 0.000 2.001 38 K HA -0.191 4.129 4.320 0.000 0.000 0.214 38 K C 2.121 178.730 176.600 0.015 0.000 1.050 38 K CA 1.725 58.018 56.287 0.010 0.000 0.934 38 K CB -0.884 31.620 32.500 0.007 0.000 0.718 38 K HN 0.419 nan 8.250 nan 0.000 0.443 39 G N 1.783 110.592 108.800 0.015 0.000 2.469 39 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 39 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 39 G C 1.505 176.420 174.900 0.025 0.000 1.150 39 G CA 0.745 45.857 45.100 0.020 0.000 0.763 39 G HN 0.055 nan 8.290 nan 0.000 0.561 40 L N 0.546 121.784 121.223 0.025 0.000 1.976 40 L HA 0.046 4.386 4.340 0.000 0.000 0.209 40 L C 2.904 179.792 176.870 0.029 0.000 1.071 40 L CA 1.172 56.029 54.840 0.029 0.000 0.746 40 L CB -0.791 41.286 42.059 0.030 0.000 0.890 40 L HN 0.237 nan 8.230 nan 0.000 0.432 41 I N -1.098 119.487 120.570 0.026 0.000 2.087 41 I HA -0.425 3.745 4.170 0.000 0.000 0.240 41 I C 2.606 178.740 176.117 0.028 0.000 1.054 41 I CA 1.630 62.946 61.300 0.027 0.000 1.311 41 I CB -0.336 37.678 38.000 0.023 0.000 1.024 41 I HN 0.365 nan 8.210 nan 0.000 0.402 42 Q N 0.272 120.087 119.800 0.025 0.000 2.152 42 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 42 Q C 2.206 178.221 176.000 0.025 0.000 0.985 42 Q CA 2.181 57.999 55.803 0.025 0.000 0.863 42 Q CB 0.012 28.763 28.738 0.021 0.000 0.904 42 Q HN 0.420 nan 8.270 nan 0.000 0.422 43 S N -1.991 113.725 115.700 0.027 0.000 2.461 43 S HA 0.112 4.582 4.470 0.000 0.000 0.228 43 S C 1.028 175.643 174.600 0.025 0.000 1.005 43 S CA 0.818 59.034 58.200 0.027 0.000 0.942 43 S CB 0.611 63.833 63.200 0.035 0.000 0.776 43 S HN 0.665 nan 8.310 nan 0.000 0.514 44 G N 0.643 109.459 108.800 0.026 0.000 2.456 44 G HA2 -0.111 3.849 3.960 0.000 0.000 0.208 44 G HA3 -0.111 3.849 3.960 0.000 0.000 0.208 44 G C -0.006 174.910 174.900 0.026 0.000 1.004 44 G CA -0.413 44.702 45.100 0.024 0.000 0.791 44 G HN 0.329 nan 8.290 nan 0.000 0.537 45 M N 1.461 121.079 119.600 0.030 0.000 2.248 45 M HA 0.457 4.937 4.480 0.000 0.000 0.345 45 M C 0.827 177.147 176.300 0.034 0.000 1.243 45 M CA 0.842 56.162 55.300 0.033 0.000 1.090 45 M CB 0.978 33.600 32.600 0.036 0.000 1.683 45 M HN -0.013 nan 8.290 nan 0.000 0.450 46 S N 3.062 118.784 115.700 0.037 0.000 2.554 46 S HA 0.243 4.713 4.470 0.000 0.000 0.227 46 S C -0.317 174.306 174.600 0.038 0.000 1.050 46 S CA -0.346 57.877 58.200 0.038 0.000 0.927 46 S CB 0.736 63.959 63.200 0.039 0.000 0.859 46 S HN 0.634 nan 8.310 nan 0.000 0.494 47 V N 1.958 121.901 119.914 0.048 0.000 2.623 47 V HA 0.729 4.849 4.120 0.000 0.000 0.304 47 V C -0.680 175.443 176.094 0.049 0.000 1.054 47 V CA -1.068 61.261 62.300 0.048 0.000 0.882 47 V CB 1.426 33.305 31.823 0.094 0.000 1.002 47 V HN 0.274 nan 8.190 nan 0.000 0.424 48 A N 4.898 127.731 122.820 0.022 0.000 2.276 48 A HA 0.738 5.058 4.320 0.000 0.000 0.300 48 A C 0.029 177.619 177.584 0.009 0.000 1.235 48 A CA -0.465 51.590 52.037 0.031 0.000 0.867 48 A CB 0.349 19.364 19.000 0.026 0.000 1.137 48 A HN 0.881 nan 8.150 nan 0.000 0.527 49 R N 3.400 123.935 120.500 0.058 0.000 2.255 49 R HA 0.554 4.894 4.340 0.000 0.000 0.326 49 R C -0.901 175.461 176.300 0.103 0.000 0.986 49 R CA -0.277 55.853 56.100 0.051 0.000 0.847 49 R CB 0.530 30.949 30.300 0.199 0.000 1.111 49 R HN 0.752 nan 8.270 nan 0.000 0.452 50 M N 4.379 124.032 119.600 0.087 0.000 2.069 50 M HA 0.166 4.646 4.480 0.000 0.000 0.349 50 M C -0.149 176.300 176.300 0.248 0.000 1.194 50 M CA -0.187 55.236 55.300 0.205 0.000 1.081 50 M CB 1.227 33.987 32.600 0.267 0.000 1.500 50 M HN 0.569 nan 8.290 nan 0.000 0.438 51 N N 2.674 121.543 118.700 0.281 0.000 2.402 51 N HA 0.109 4.849 4.740 0.000 0.000 0.252 51 N C -0.311 175.381 175.510 0.304 0.000 1.118 51 N CA -0.186 53.038 53.050 0.290 0.000 0.945 51 N CB 0.557 39.214 38.487 0.283 0.000 1.147 51 N HN 0.534 nan 8.380 nan 0.000 0.495 52 F N 1.852 121.786 119.950 -0.027 0.000 2.811 52 F HA 0.083 4.610 4.527 0.000 0.000 0.301 52 F C 2.127 177.941 175.800 0.023 0.000 1.151 52 F CA 0.100 58.090 58.000 -0.017 0.000 1.412 52 F CB 0.117 39.081 39.000 -0.061 0.000 1.113 52 F HN 0.497 nan 8.300 nan 0.000 0.579 53 S N -1.608 114.143 115.700 0.085 0.000 2.474 53 S HA -0.061 4.409 4.470 0.000 0.000 0.235 53 S C 0.342 174.664 174.600 -0.463 0.000 0.997 53 S CA 0.768 58.855 58.200 -0.188 0.000 0.949 53 S CB -0.374 62.663 63.200 -0.272 0.000 0.766 53 S HN 0.304 nan 8.310 nan 0.000 0.517 54 H N -0.345 118.774 119.070 0.083 0.000 2.851 54 H HA 0.525 5.081 4.556 -0.000 0.000 0.372 54 H C 0.422 175.684 175.328 -0.109 0.000 1.158 54 H CA -0.165 55.870 56.048 -0.022 0.000 1.159 54 H CB 1.348 31.083 29.762 -0.045 0.000 1.757 54 H HN 0.295 nan 8.280 nan 0.000 0.546 55 G N 1.458 110.167 108.800 -0.152 0.000 2.767 55 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 55 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 55 G C 0.131 174.812 174.900 -0.365 0.000 1.213 55 G CA -0.191 44.647 45.100 -0.437 0.000 0.803 55 G HN 0.858 nan 8.290 nan 0.000 0.603 56 S N 0.631 116.149 115.700 -0.303 0.000 2.617 56 S HA 0.336 4.806 4.470 0.000 0.000 0.255 56 S C 1.223 175.671 174.600 -0.253 0.000 1.318 56 S CA 0.718 58.769 58.200 -0.248 0.000 0.978 56 S CB 0.765 63.874 63.200 -0.151 0.000 0.961 56 S HN 0.796 nan 8.310 nan 0.000 0.582 57 H N 0.385 119.280 119.070 -0.292 0.000 2.353 57 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 57 H C 2.248 177.410 175.328 -0.276 0.000 1.090 57 H CA 1.726 57.462 56.048 -0.520 0.000 1.327 57 H CB -0.028 29.318 29.762 -0.693 0.000 1.383 57 H HN 0.728 nan 8.280 nan 0.000 0.508 58 E N 0.236 120.433 120.200 -0.006 0.000 2.086 58 E HA -0.295 4.055 4.350 0.000 0.000 0.200 58 E C 1.913 178.527 176.600 0.023 0.000 1.012 58 E CA 1.566 57.984 56.400 0.032 0.000 0.812 58 E CB -0.311 29.401 29.700 0.020 0.000 0.743 58 E HN 0.515 nan 8.360 nan 0.000 0.453 59 Y N 1.388 121.579 120.300 -0.181 0.000 2.070 59 Y HA -0.273 4.277 4.550 -0.000 0.000 0.280 59 Y C 2.427 178.206 175.900 -0.201 0.000 1.148 59 Y CA 2.061 60.007 58.100 -0.257 0.000 1.125 59 Y CB -0.269 37.912 38.460 -0.464 0.000 0.975 59 Y HN 0.154 nan 8.280 nan 0.000 0.492 60 H N -0.878 118.228 119.070 0.060 0.000 2.457 60 H HA -0.126 4.430 4.556 0.000 0.000 0.294 60 H C 2.110 177.551 175.328 0.189 0.000 1.064 60 H CA 1.471 57.568 56.048 0.082 0.000 1.330 60 H CB -0.361 29.434 29.762 0.056 0.000 1.395 60 H HN 0.384 nan 8.280 nan 0.000 0.541 61 Q N 0.871 120.880 119.800 0.348 0.000 2.096 61 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 61 Q C 2.093 178.153 176.000 0.100 0.000 0.982 61 Q CA 2.238 58.227 55.803 0.310 0.000 0.850 61 Q CB -0.370 28.550 28.738 0.304 0.000 0.901 61 Q HN 0.345 nan 8.270 nan 0.000 0.422 62 T N -0.369 114.177 114.554 -0.014 0.000 2.746 62 T HA -0.129 4.221 4.350 0.000 0.000 0.267 62 T C 1.739 176.372 174.700 -0.113 0.000 1.039 62 T CA 1.730 63.771 62.100 -0.098 0.000 1.142 62 T CB -0.646 68.107 68.868 -0.193 0.000 0.866 62 T HN 0.401 nan 8.240 nan 0.000 0.444 63 T N 2.264 116.727 114.554 -0.150 0.000 2.684 63 T HA -0.037 4.313 4.350 0.000 0.000 0.267 63 T C 1.985 176.688 174.700 0.005 0.000 1.036 63 T CA 1.122 63.178 62.100 -0.074 0.000 1.148 63 T CB -0.492 68.385 68.868 0.014 0.000 0.863 63 T HN 0.319 nan 8.240 nan 0.000 0.436 64 I N 1.503 122.107 120.570 0.057 0.000 2.226 64 I HA -0.198 3.972 4.170 0.000 0.000 0.245 64 I C 2.353 178.472 176.117 0.002 0.000 1.100 64 I CA 1.018 62.342 61.300 0.040 0.000 1.374 64 I CB -0.380 37.653 38.000 0.054 0.000 1.057 64 I HN 0.161 nan 8.210 nan 0.000 0.413 65 N N 0.833 119.534 118.700 0.001 0.000 2.188 65 N HA -0.136 4.604 4.740 0.000 0.000 0.184 65 N C 1.580 177.078 175.510 -0.020 0.000 1.018 65 N CA 1.138 54.180 53.050 -0.013 0.000 0.858 65 N CB -0.500 37.982 38.487 -0.009 0.000 0.989 65 N HN 0.338 nan 8.380 nan 0.000 0.426 66 N N 0.374 119.059 118.700 -0.025 0.000 2.173 66 N HA -0.022 4.718 4.740 0.000 0.000 0.184 66 N C 1.911 177.409 175.510 -0.019 0.000 1.025 66 N CA 0.452 53.486 53.050 -0.026 0.000 0.852 66 N CB -0.647 37.817 38.487 -0.038 0.000 0.998 66 N HN -0.047 nan 8.380 nan 0.000 0.427 67 V N 1.671 121.576 119.914 -0.015 0.000 2.250 67 V HA -0.303 3.817 4.120 0.000 0.000 0.250 67 V C 2.498 178.582 176.094 -0.017 0.000 1.060 67 V CA 1.795 64.089 62.300 -0.010 0.000 1.030 67 V CB -0.475 31.346 31.823 -0.005 0.000 0.643 67 V HN 0.204 nan 8.190 nan 0.000 0.445 68 R N -0.333 120.154 120.500 -0.023 0.000 2.112 68 R HA -0.223 4.117 4.340 0.000 0.000 0.242 68 R C 2.479 178.761 176.300 -0.030 0.000 1.137 68 R CA 2.228 58.309 56.100 -0.032 0.000 0.944 68 R CB -0.612 29.667 30.300 -0.036 0.000 0.857 68 R HN 0.603 nan 8.270 nan 0.000 0.435 69 Q N -0.983 118.802 119.800 -0.025 0.000 2.123 69 Q HA -0.076 4.264 4.340 0.000 0.000 0.199 69 Q C 1.912 177.902 176.000 -0.018 0.000 0.966 69 Q CA 1.510 57.300 55.803 -0.023 0.000 0.845 69 Q CB -0.035 28.691 28.738 -0.020 0.000 0.907 69 Q HN 0.436 nan 8.270 nan 0.000 0.439 70 A N 0.805 123.616 122.820 -0.015 0.000 1.877 70 A HA -0.118 4.202 4.320 0.000 0.000 0.216 70 A C 2.227 179.807 177.584 -0.008 0.000 1.186 70 A CA 1.849 53.881 52.037 -0.009 0.000 0.620 70 A CB -0.808 18.189 19.000 -0.006 0.000 0.822 70 A HN 0.478 nan 8.150 nan 0.000 0.443 71 A N -0.583 122.231 122.820 -0.011 0.000 2.014 71 A HA 0.302 4.622 4.320 0.000 0.000 0.218 71 A C 2.388 179.962 177.584 -0.017 0.000 1.163 71 A CA 1.673 53.704 52.037 -0.010 0.000 0.652 71 A CB -0.740 18.252 19.000 -0.014 0.000 0.808 71 A HN 0.941 nan 8.150 nan 0.000 0.449 72 A N -0.112 122.693 122.820 -0.025 0.000 1.873 72 A HA -0.131 4.189 4.320 0.000 0.000 0.215 72 A C 1.910 179.482 177.584 -0.019 0.000 1.186 72 A CA 1.498 53.517 52.037 -0.030 0.000 0.616 72 A CB -0.500 18.478 19.000 -0.037 0.000 0.823 72 A HN 0.570 nan 8.150 nan 0.000 0.442 73 E N -0.504 119.688 120.200 -0.014 0.000 2.118 73 E HA -0.137 4.213 4.350 0.000 0.000 0.195 73 E C 1.420 178.018 176.600 -0.003 0.000 0.992 73 E CA 1.025 57.420 56.400 -0.009 0.000 0.804 73 E CB -0.175 29.520 29.700 -0.007 0.000 0.741 73 E HN 0.593 nan 8.360 nan 0.000 0.458 74 L N -0.499 120.724 121.223 -0.000 0.000 2.592 74 L HA 0.160 4.500 4.340 0.000 0.000 0.227 74 L C 0.955 177.832 176.870 0.012 0.000 1.127 74 L CA 0.058 54.903 54.840 0.008 0.000 0.884 74 L CB 0.286 42.352 42.059 0.011 0.000 1.065 74 L HN 0.179 nan 8.230 nan 0.000 0.457 75 G N 1.588 110.391 108.800 0.005 0.000 2.338 75 G HA2 -0.222 3.738 3.960 0.000 0.000 0.296 75 G HA3 -0.222 3.738 3.960 0.000 0.000 0.296 75 G C -0.029 174.883 174.900 0.020 0.000 1.040 75 G CA 0.549 45.654 45.100 0.008 0.000 1.004 75 G HN 0.327 nan 8.290 nan 0.000 0.509 76 V N -3.475 116.446 119.914 0.011 0.000 3.040 76 V HA 0.841 4.961 4.120 0.000 0.000 0.312 76 V C -0.348 175.745 176.094 -0.002 0.000 1.115 76 V CA -1.920 60.393 62.300 0.022 0.000 0.998 76 V CB 2.328 34.172 31.823 0.035 0.000 1.042 76 V HN 0.122 nan 8.190 nan 0.000 0.433 77 N N 3.161 121.862 118.700 0.003 0.000 2.457 77 N HA 0.549 5.289 4.740 0.000 0.000 0.250 77 N C -1.154 174.353 175.510 -0.005 0.000 0.982 77 N CA -0.266 52.773 53.050 -0.019 0.000 0.941 77 N CB 1.256 39.729 38.487 -0.024 0.000 1.120 77 N HN 0.626 nan 8.380 nan 0.000 0.505 78 I N 1.726 122.288 120.570 -0.014 0.000 2.389 78 I HA 0.331 4.501 4.170 0.000 0.000 0.288 78 I C 0.514 176.622 176.117 -0.016 0.000 0.999 78 I CA -1.119 60.178 61.300 -0.005 0.000 1.129 78 I CB 1.036 39.035 38.000 -0.001 0.000 1.288 78 I HN 0.319 nan 8.210 nan 0.000 0.444 79 A N 7.866 130.681 122.820 -0.010 0.000 2.425 79 A HA 0.573 4.893 4.320 0.000 0.000 0.249 79 A C -0.051 177.505 177.584 -0.047 0.000 1.084 79 A CA -0.071 51.950 52.037 -0.027 0.000 0.781 79 A CB 0.192 19.185 19.000 -0.012 0.000 1.019 79 A HN 0.640 nan 8.150 nan 0.000 0.490 80 I N 1.947 122.471 120.570 -0.077 0.000 2.382 80 I HA 0.467 4.637 4.170 0.000 0.000 0.286 80 I C 0.447 176.453 176.117 -0.185 0.000 1.002 80 I CA -0.167 61.075 61.300 -0.097 0.000 1.135 80 I CB 1.570 39.529 38.000 -0.068 0.000 1.288 80 I HN 0.687 nan 8.210 nan 0.000 0.448 81 A N 7.335 129.985 122.820 -0.283 0.000 2.317 81 A HA 0.686 5.006 4.320 0.000 0.000 0.327 81 A C -0.836 176.487 177.584 -0.435 0.000 1.178 81 A CA -0.525 51.173 52.037 -0.565 0.000 0.817 81 A CB 1.254 19.526 19.000 -1.213 0.000 1.189 81 A HN 0.781 nan 8.150 nan 0.000 0.489 82 L N 2.925 123.886 121.223 -0.437 0.000 2.264 82 L HA 0.304 4.644 4.340 0.000 0.000 0.287 82 L C -0.638 176.041 176.870 -0.319 0.000 1.039 82 L CA -0.533 54.069 54.840 -0.396 0.000 0.829 82 L CB 0.602 42.345 42.059 -0.526 0.000 1.211 82 L HN 0.742 nan 8.230 nan 0.000 0.427 83 D N 3.230 123.554 120.400 -0.127 0.000 2.264 83 D HA 0.097 4.737 4.640 0.000 0.000 0.250 83 D C -0.502 175.819 176.300 0.035 0.000 1.113 83 D CA 0.013 54.056 54.000 0.071 0.000 0.871 83 D CB 1.663 42.595 40.800 0.219 0.000 1.167 83 D HN 0.367 nan 8.370 nan 0.000 0.447 84 T N 2.463 117.034 114.554 0.028 0.000 2.922 84 T HA 0.101 4.451 4.350 0.000 0.000 0.285 84 T C 1.260 176.009 174.700 0.082 0.000 1.005 84 T CA -0.491 61.624 62.100 0.024 0.000 1.061 84 T CB 1.547 70.414 68.868 -0.001 0.000 1.007 84 T HN 0.462 nan 8.240 nan 0.000 0.502 85 K N 2.534 123.004 120.400 0.117 0.000 2.007 85 K HA 0.180 4.500 4.320 0.000 0.000 0.206 85 K C 1.209 177.908 176.600 0.166 0.000 1.047 85 K CA 1.457 57.818 56.287 0.122 0.000 0.937 85 K CB -0.749 31.813 32.500 0.104 0.000 0.718 85 K HN 0.894 nan 8.250 nan 0.000 0.438 86 G N 0.326 109.212 108.800 0.143 0.000 2.539 86 G HA2 -0.234 3.726 3.960 0.000 0.000 0.256 86 G HA3 -0.234 3.726 3.960 0.000 0.000 0.256 86 G C -2.438 172.546 174.900 0.141 0.000 1.233 86 G CA -0.088 45.116 45.100 0.173 0.000 0.936 86 G HN 0.352 nan 8.290 nan 0.000 0.571 87 P HA 0.382 nan 4.420 nan 0.000 0.219 87 P C -0.460 176.727 177.300 -0.189 0.000 1.847 87 P CA -0.046 63.031 63.100 -0.039 0.000 1.059 87 P CB 0.328 31.974 31.700 -0.090 0.000 1.900 88 E N 1.745 121.906 120.200 -0.065 0.000 2.283 88 E HA 0.324 4.674 4.350 0.000 0.000 0.278 88 E C -0.001 176.521 176.600 -0.129 0.000 1.027 88 E CA -0.619 55.721 56.400 -0.100 0.000 0.843 88 E CB 1.116 30.852 29.700 0.060 0.000 1.062 88 E HN 0.354 nan 8.360 nan 0.000 0.401 89 I N 3.902 124.367 120.570 -0.175 0.000 2.339 89 I HA 0.330 4.500 4.170 0.000 0.000 0.290 89 I C 0.166 176.268 176.117 -0.025 0.000 0.994 89 I CA -0.361 60.876 61.300 -0.104 0.000 1.191 89 I CB 0.944 38.852 38.000 -0.154 0.000 1.343 89 I HN 0.282 nan 8.210 nan 0.000 0.458 90 R N 3.055 123.560 120.500 0.007 0.000 2.807 90 R HA 0.524 4.864 4.340 0.000 0.000 0.276 90 R C -0.288 176.031 176.300 0.031 0.000 0.979 90 R CA -0.796 55.330 56.100 0.042 0.000 0.928 90 R CB 2.426 32.764 30.300 0.063 0.000 1.191 90 R HN 0.687 nan 8.270 nan 0.000 0.471 91 T N -1.210 113.385 114.554 0.069 0.000 2.816 91 T HA 0.409 4.759 4.350 0.000 0.000 0.282 91 T C 0.885 175.625 174.700 0.066 0.000 0.993 91 T CA -0.497 61.648 62.100 0.075 0.000 0.994 91 T CB 1.281 70.206 68.868 0.095 0.000 1.025 91 T HN 0.599 nan 8.240 nan 0.000 0.529 92 G N 0.119 108.975 108.800 0.095 0.000 2.489 92 G HA2 0.451 4.411 3.960 0.000 0.000 0.271 92 G HA3 0.451 4.411 3.960 0.000 0.000 0.271 92 G C -0.353 174.423 174.900 -0.206 0.000 1.427 92 G CA -0.827 44.342 45.100 0.116 0.000 1.057 92 G HN 0.882 nan 8.290 nan 0.000 0.532 93 Q N -1.236 118.455 119.800 -0.181 0.000 2.193 93 Q HA 0.534 4.874 4.340 0.000 0.000 0.246 93 Q C -1.476 174.302 176.000 -0.370 0.000 0.959 93 Q CA -0.255 55.434 55.803 -0.190 0.000 0.904 93 Q CB 1.843 30.565 28.738 -0.027 0.000 1.238 93 Q HN 0.366 nan 8.270 nan 0.000 0.469 94 F N -0.367 119.617 119.950 0.057 0.000 2.546 94 F HA 0.322 4.849 4.527 0.000 0.000 0.320 94 F C -0.171 175.659 175.800 0.050 0.000 1.076 94 F CA -1.191 56.843 58.000 0.056 0.000 0.928 94 F CB 1.422 40.427 39.000 0.009 0.000 1.189 94 F HN 0.162 nan 8.300 nan 0.000 0.465 95 V N 2.941 123.003 119.914 0.247 0.000 2.572 95 V HA 0.508 4.628 4.120 0.000 0.000 0.291 95 V C 0.719 176.895 176.094 0.135 0.000 1.039 95 V CA 0.525 62.915 62.300 0.151 0.000 1.055 95 V CB 0.054 31.954 31.823 0.128 0.000 0.969 95 V HN 1.106 nan 8.190 nan 0.000 0.482 96 G N 4.681 113.536 108.800 0.090 0.000 2.632 96 G HA2 -0.033 3.927 3.960 0.000 0.000 0.224 96 G HA3 -0.033 3.927 3.960 0.000 0.000 0.224 96 G C 0.789 175.732 174.900 0.072 0.000 1.341 96 G CA 0.048 45.185 45.100 0.062 0.000 0.880 96 G HN 1.224 nan 8.290 nan 0.000 0.566 97 G N -0.423 108.400 108.800 0.038 0.000 2.394 97 G HA2 0.328 4.288 3.960 0.000 0.000 0.215 97 G HA3 0.328 4.288 3.960 0.000 0.000 0.215 97 G C 0.615 175.544 174.900 0.049 0.000 1.165 97 G CA 2.598 47.719 45.100 0.036 0.000 0.784 97 G HN 1.643 nan 8.290 nan 0.000 0.535 98 D N -2.715 117.664 120.400 -0.035 0.000 3.376 98 D HA 0.552 5.192 4.640 0.000 0.000 0.344 98 D C 0.824 176.838 176.300 -0.475 0.000 1.428 98 D CA 0.117 53.952 54.000 -0.275 0.000 0.949 98 D CB 0.497 41.143 40.800 -0.257 0.000 1.451 98 D HN 0.108 nan 8.370 nan 0.000 0.578 99 A N -0.337 122.026 122.820 -0.763 0.000 1.941 99 A HA 0.590 4.910 4.320 0.000 0.000 0.214 99 A C 0.815 178.228 177.584 -0.285 0.000 1.368 99 A CA 1.978 53.653 52.037 -0.604 0.000 0.651 99 A CB -0.680 17.814 19.000 -0.844 0.000 1.064 99 A HN 1.760 nan 8.150 nan 0.000 0.492 100 V N -2.049 117.703 119.914 -0.271 0.000 5.357 100 V HA -0.138 3.982 4.120 0.000 0.000 0.346 100 V C -0.747 175.267 176.094 -0.134 0.000 0.613 100 V CA 0.515 62.702 62.300 -0.188 0.000 1.319 100 V CB -2.787 28.949 31.823 -0.145 0.000 1.571 100 V HN 0.468 nan 8.190 nan 0.000 0.485 101 M N 4.711 124.233 119.600 -0.129 0.000 2.341 101 M HA 0.489 4.969 4.480 0.000 0.000 0.336 101 M C 0.630 176.895 176.300 -0.059 0.000 1.489 101 M CA 0.326 55.587 55.300 -0.064 0.000 1.278 101 M CB 0.230 32.806 32.600 -0.040 0.000 1.657 101 M HN 0.739 nan 8.290 nan 0.000 0.455 102 E N 2.100 122.273 120.200 -0.045 0.000 2.369 102 E HA 0.230 4.580 4.350 0.000 0.000 0.255 102 E C 0.458 177.044 176.600 -0.023 0.000 1.172 102 E CA -0.313 56.064 56.400 -0.038 0.000 0.932 102 E CB 0.935 30.615 29.700 -0.032 0.000 1.040 102 E HN 0.522 nan 8.360 nan 0.000 0.454 103 R N 0.194 120.682 120.500 -0.021 0.000 2.951 103 R HA 0.006 4.346 4.340 0.000 0.000 0.141 103 R C 1.133 177.424 176.300 -0.014 0.000 0.691 103 R CA 0.674 56.764 56.100 -0.016 0.000 1.548 103 R CB -0.594 29.697 30.300 -0.015 0.000 0.559 103 R HN 0.686 nan 8.270 nan 0.000 0.572 104 G N 0.229 109.022 108.800 -0.012 0.000 3.520 104 G HA2 -0.125 3.835 3.960 0.000 0.000 0.196 104 G HA3 -0.125 3.835 3.960 0.000 0.000 0.196 104 G C -0.210 174.678 174.900 -0.019 0.000 1.119 104 G CA 0.904 45.996 45.100 -0.013 0.000 1.259 104 G HN 0.591 nan 8.290 nan 0.000 0.575 105 A N 0.055 122.862 122.820 -0.021 0.000 2.301 105 A HA 0.693 5.013 4.320 0.000 0.000 0.312 105 A C 0.664 178.216 177.584 -0.053 0.000 1.182 105 A CA -0.367 51.655 52.037 -0.026 0.000 0.826 105 A CB 0.813 19.805 19.000 -0.013 0.000 1.134 105 A HN 0.239 nan 8.150 nan 0.000 0.501 106 T N 1.543 116.051 114.554 -0.077 0.000 2.884 106 T HA 0.457 4.807 4.350 0.000 0.000 0.298 106 T C 0.192 174.759 174.700 -0.222 0.000 0.998 106 T CA 0.219 62.217 62.100 -0.170 0.000 1.124 106 T CB -0.152 68.612 68.868 -0.174 0.000 0.931 106 T HN 1.264 nan 8.240 nan 0.000 0.531 107 C N 2.542 121.623 119.300 -0.365 0.000 3.173 107 C HA 0.811 5.271 4.460 0.000 0.000 0.310 107 C C -1.542 173.072 174.990 -0.627 0.000 1.306 107 C CA -1.395 57.423 59.018 -0.333 0.000 1.426 107 C CB 0.085 27.788 27.740 -0.062 0.000 1.800 107 C HN 0.811 nan 8.230 nan 0.000 0.470 108 Y N 0.571 120.766 120.300 -0.174 0.000 2.487 108 Y HA 0.736 5.286 4.550 0.000 0.000 0.337 108 Y C 0.156 175.772 175.900 -0.473 0.000 1.076 108 Y CA -0.896 57.048 58.100 -0.259 0.000 1.115 108 Y CB 1.952 40.281 38.460 -0.220 0.000 1.235 108 Y HN 0.633 nan 8.280 nan 0.000 0.468 109 V N 2.025 121.778 119.914 -0.269 0.000 2.482 109 V HA 0.446 4.566 4.120 0.000 0.000 0.295 109 V C -0.537 175.428 176.094 -0.215 0.000 1.026 109 V CA -0.900 61.153 62.300 -0.411 0.000 0.856 109 V CB 1.531 33.144 31.823 -0.350 0.000 1.001 109 V HN 0.902 nan 8.190 nan 0.000 0.424 110 T N 0.109 114.541 114.554 -0.203 0.000 2.945 110 T HA 0.452 4.802 4.350 0.000 0.000 0.286 110 T C 0.849 175.556 174.700 0.013 0.000 1.025 110 T CA -0.031 62.026 62.100 -0.071 0.000 1.039 110 T CB 1.693 70.528 68.868 -0.056 0.000 1.068 110 T HN 0.747 nan 8.240 nan 0.000 0.497 111 T N -2.933 111.661 114.554 0.066 0.000 3.105 111 T HA 0.190 4.540 4.350 0.000 0.000 0.253 111 T C 0.100 175.024 174.700 0.373 0.000 1.047 111 T CA -0.363 61.804 62.100 0.112 0.000 0.944 111 T CB -0.418 68.460 68.868 0.016 0.000 1.016 111 T HN 0.645 nan 8.240 nan 0.000 0.544 112 D N 3.339 123.945 120.400 0.344 0.000 2.338 112 D HA 0.223 4.863 4.640 0.000 0.000 0.255 112 D C -1.026 175.399 176.300 0.208 0.000 1.237 112 D CA -2.238 51.927 54.000 0.276 0.000 0.883 112 D CB 1.331 42.294 40.800 0.272 0.000 1.087 112 D HN -0.025 nan 8.370 nan 0.000 0.485 113 P HA -0.246 nan 4.420 nan 0.000 0.217 113 P C 0.853 177.948 177.300 -0.342 0.000 1.151 113 P CA 0.999 63.863 63.100 -0.393 0.000 0.849 113 P CB -0.016 31.578 31.700 -0.177 0.000 0.787 114 A N -2.296 120.429 122.820 -0.158 0.000 2.277 114 A HA -0.051 4.269 4.320 0.000 0.000 0.208 114 A C 1.438 178.819 177.584 -0.339 0.000 1.202 114 A CA 0.695 52.600 52.037 -0.220 0.000 0.762 114 A CB -1.726 17.151 19.000 -0.204 0.000 0.770 114 A HN 0.166 nan 8.150 nan 0.000 0.487 115 F N -2.146 117.711 119.950 -0.154 0.000 2.682 115 F HA 0.308 4.835 4.527 0.000 0.000 0.308 115 F C 2.179 177.918 175.800 -0.102 0.000 1.093 115 F CA 0.368 58.329 58.000 -0.065 0.000 1.244 115 F CB 0.309 39.340 39.000 0.052 0.000 1.052 115 F HN 0.240 nan 8.300 nan 0.000 0.573 116 A N 0.382 123.078 122.820 -0.207 0.000 1.873 116 A HA -0.210 4.110 4.320 0.000 0.000 0.215 116 A C 2.072 179.612 177.584 -0.073 0.000 1.186 116 A CA 2.138 54.041 52.037 -0.223 0.000 0.616 116 A CB -0.645 18.017 19.000 -0.563 0.000 0.823 116 A HN 0.412 nan 8.150 nan 0.000 0.442 117 D N -1.061 119.282 120.400 -0.095 0.000 2.348 117 D HA 0.000 4.640 4.640 0.000 0.000 0.211 117 D C 0.327 176.611 176.300 -0.026 0.000 0.998 117 D CA 0.615 54.581 54.000 -0.057 0.000 0.873 117 D CB -0.045 40.715 40.800 -0.067 0.000 0.925 117 D HN 0.367 nan 8.370 nan 0.000 0.524 118 K N 0.491 120.885 120.400 -0.010 0.000 3.098 118 K HA 0.432 4.752 4.320 0.000 0.000 0.170 118 K C -0.136 176.549 176.600 0.143 0.000 1.106 118 K CA -0.426 55.882 56.287 0.035 0.000 0.864 118 K CB 1.663 34.152 32.500 -0.019 0.000 1.047 118 K HN 0.053 nan 8.250 nan 0.000 0.609 119 G N 0.168 109.052 108.800 0.140 0.000 2.462 119 G HA2 0.482 4.442 3.960 0.000 0.000 0.319 119 G HA3 0.482 4.442 3.960 0.000 0.000 0.319 119 G C -0.404 174.704 174.900 0.346 0.000 1.171 119 G CA -0.193 45.045 45.100 0.230 0.000 0.920 119 G HN 0.185 nan 8.290 nan 0.000 0.499 120 T N -2.315 112.512 114.554 0.454 0.000 2.887 120 T HA 0.421 4.771 4.350 0.000 0.000 0.292 120 T C 1.025 176.045 174.700 0.533 0.000 1.087 120 T CA -0.455 61.906 62.100 0.434 0.000 1.009 120 T CB 1.759 70.797 68.868 0.284 0.000 1.203 120 T HN 0.539 nan 8.240 nan 0.000 0.518 121 K N 0.637 121.232 120.400 0.325 0.000 2.555 121 K HA 0.141 4.461 4.320 0.000 0.000 0.193 121 K C 0.740 177.509 176.600 0.283 0.000 1.032 121 K CA 1.135 57.574 56.287 0.254 0.000 1.004 121 K CB 0.098 32.633 32.500 0.058 0.000 0.804 121 K HN 0.453 nan 8.250 nan 0.000 0.496 122 D N 0.389 120.952 120.400 0.271 0.000 2.394 122 D HA 0.030 4.670 4.640 0.000 0.000 0.226 122 D C -0.222 176.201 176.300 0.206 0.000 0.990 122 D CA 0.741 54.865 54.000 0.207 0.000 0.902 122 D CB 0.445 41.351 40.800 0.176 0.000 1.038 122 D HN 0.361 nan 8.370 nan 0.000 0.499 123 K N 0.554 121.070 120.400 0.195 0.000 2.535 123 K HA 0.414 4.734 4.320 0.000 0.000 0.251 123 K C -1.605 175.034 176.600 0.064 0.000 0.942 123 K CA -0.810 55.473 56.287 -0.006 0.000 0.798 123 K CB 1.262 33.667 32.500 -0.158 0.000 1.267 123 K HN -0.092 nan 8.250 nan 0.000 0.434 124 F N 0.336 120.290 119.950 0.008 0.000 2.643 124 F HA 0.531 5.058 4.527 -0.000 0.000 0.314 124 F C -1.409 174.413 175.800 0.037 0.000 1.096 124 F CA -1.525 56.491 58.000 0.028 0.000 0.953 124 F CB 0.681 39.712 39.000 0.052 0.000 1.345 124 F HN 0.474 nan 8.300 nan 0.000 0.468 125 Y N 2.511 122.924 120.300 0.189 0.000 2.336 125 Y HA 0.671 5.221 4.550 0.000 0.000 0.331 125 Y C -0.798 175.210 175.900 0.181 0.000 1.211 125 Y CA -1.113 57.063 58.100 0.126 0.000 1.346 125 Y CB 0.713 39.244 38.460 0.118 0.000 1.271 125 Y HN 0.597 nan 8.280 nan 0.000 0.538 126 I N 5.312 125.506 120.570 -0.627 0.000 2.533 126 I HA 0.147 4.317 4.170 0.000 0.000 0.290 126 I C -0.137 175.426 176.117 -0.924 0.000 1.056 126 I CA -0.694 60.279 61.300 -0.546 0.000 1.057 126 I CB 2.127 40.044 38.000 -0.139 0.000 1.240 126 I HN 0.727 nan 8.210 nan 0.000 0.423 127 D N 4.276 124.319 120.400 -0.595 0.000 2.312 127 D HA -0.198 4.442 4.640 0.000 0.000 0.211 127 D C 0.533 176.825 176.300 -0.014 0.000 0.964 127 D CA 0.625 54.448 54.000 -0.294 0.000 0.877 127 D CB -0.018 40.805 40.800 0.037 0.000 0.924 127 D HN 0.304 nan 8.370 nan 0.000 0.515 128 Y N 1.685 121.901 120.300 -0.140 0.000 2.569 128 Y HA 0.149 4.699 4.550 -0.000 0.000 0.332 128 Y C 1.328 177.196 175.900 -0.054 0.000 1.120 128 Y CA -0.553 57.504 58.100 -0.072 0.000 1.416 128 Y CB 0.980 39.401 38.460 -0.066 0.000 1.210 128 Y HN -0.162 nan 8.280 nan 0.000 0.528 129 Q N 3.306 123.011 119.800 -0.159 0.000 2.096 129 Q HA -0.068 4.272 4.340 0.000 0.000 0.197 129 Q C 1.142 176.908 176.000 -0.390 0.000 0.964 129 Q CA 1.564 57.249 55.803 -0.196 0.000 0.838 129 Q CB 0.022 28.721 28.738 -0.065 0.000 0.906 129 Q HN 0.740 nan 8.270 nan 0.000 0.444 130 N N 0.392 118.654 118.700 -0.731 0.000 2.515 130 N HA -0.073 4.667 4.740 0.000 0.000 0.191 130 N C 1.343 176.450 175.510 -0.671 0.000 1.182 130 N CA 0.144 52.817 53.050 -0.628 0.000 0.879 130 N CB 0.088 38.294 38.487 -0.470 0.000 0.984 130 N HN 0.228 nan 8.380 nan 0.000 0.453 131 L N 1.529 122.276 121.223 -0.794 0.000 2.011 131 L HA -0.307 4.033 4.340 0.000 0.000 0.225 131 L C 2.004 178.817 176.870 -0.095 0.000 1.084 131 L CA 1.960 56.621 54.840 -0.298 0.000 0.791 131 L CB -0.822 41.167 42.059 -0.117 0.000 0.898 131 L HN 0.111 nan 8.230 nan 0.000 0.440 132 S N -1.680 113.977 115.700 -0.071 0.000 2.489 132 S HA -0.066 4.404 4.470 0.000 0.000 0.228 132 S C 1.793 176.407 174.600 0.022 0.000 0.995 132 S CA 0.672 58.910 58.200 0.062 0.000 0.934 132 S CB -0.364 62.892 63.200 0.094 0.000 0.771 132 S HN 0.465 nan 8.310 nan 0.000 0.522 133 K N 0.607 120.963 120.400 -0.073 0.000 2.365 133 K HA 0.174 4.494 4.320 0.000 0.000 0.199 133 K C 1.154 177.741 176.600 -0.020 0.000 1.045 133 K CA 0.534 56.778 56.287 -0.071 0.000 0.962 133 K CB 0.080 32.523 32.500 -0.095 0.000 0.759 133 K HN 0.221 nan 8.250 nan 0.000 0.469 134 V N 0.660 120.576 119.914 0.003 0.000 3.432 134 V HA 0.127 4.247 4.120 0.000 0.000 0.298 134 V C -0.632 175.505 176.094 0.072 0.000 1.464 134 V CA -0.071 62.258 62.300 0.048 0.000 1.046 134 V CB 1.318 33.198 31.823 0.095 0.000 0.887 134 V HN -0.177 nan 8.190 nan 0.000 0.441 135 V N 2.229 122.192 119.914 0.082 0.000 2.540 135 V HA 0.573 4.693 4.120 0.000 0.000 0.302 135 V C -0.137 175.988 176.094 0.052 0.000 1.035 135 V CA -0.732 61.605 62.300 0.061 0.000 0.873 135 V CB 2.151 34.002 31.823 0.046 0.000 0.992 135 V HN 0.330 nan 8.190 nan 0.000 0.428 136 R N 5.709 126.213 120.500 0.006 0.000 2.536 136 R HA 0.470 4.810 4.340 0.000 0.000 0.279 136 R C -2.580 173.661 176.300 -0.097 0.000 1.001 136 R CA -1.939 54.151 56.100 -0.016 0.000 1.027 136 R CB 1.194 31.487 30.300 -0.011 0.000 1.096 136 R HN 0.427 nan 8.270 nan 0.000 0.502 137 P HA -0.019 nan 4.420 nan 0.000 0.267 137 P C 0.490 177.713 177.300 -0.128 0.000 1.205 137 P CA 0.636 63.648 63.100 -0.146 0.000 0.765 137 P CB 0.757 32.385 31.700 -0.121 0.000 0.828 138 G N 2.556 111.254 108.800 -0.170 0.000 2.238 138 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 138 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 138 G C 0.214 174.905 174.900 -0.349 0.000 0.996 138 G CA -0.460 44.508 45.100 -0.221 0.000 0.632 138 G HN 0.584 nan 8.290 nan 0.000 0.503 139 N N -0.359 118.187 118.700 -0.257 0.000 2.467 139 N HA 0.502 5.242 4.740 0.000 0.000 0.262 139 N C -0.751 174.598 175.510 -0.269 0.000 1.234 139 N CA -0.057 52.856 53.050 -0.228 0.000 0.952 139 N CB 0.435 38.879 38.487 -0.072 0.000 1.158 139 N HN 0.273 nan 8.380 nan 0.000 0.463 140 Y N 0.648 121.005 120.300 0.096 0.000 2.360 140 Y HA 0.415 4.965 4.550 -0.000 0.000 0.337 140 Y C 0.054 176.076 175.900 0.203 0.000 1.039 140 Y CA -0.811 57.379 58.100 0.150 0.000 1.109 140 Y CB 1.257 39.878 38.460 0.267 0.000 1.201 140 Y HN 0.230 nan 8.280 nan 0.000 0.458 141 I N 4.291 125.065 120.570 0.340 0.000 2.312 141 I HA 0.168 4.338 4.170 0.000 0.000 0.290 141 I C -1.012 175.304 176.117 0.332 0.000 1.008 141 I CA -0.695 60.775 61.300 0.284 0.000 1.226 141 I CB 0.417 38.523 38.000 0.177 0.000 1.371 141 I HN 0.471 nan 8.210 nan 0.000 0.468 142 Y N 6.905 127.260 120.300 0.092 0.000 2.316 142 Y HA 0.480 5.030 4.550 -0.000 0.000 0.331 142 Y C 0.280 176.222 175.900 0.071 0.000 1.083 142 Y CA -0.530 57.608 58.100 0.064 0.000 1.206 142 Y CB 0.775 39.259 38.460 0.040 0.000 1.195 142 Y HN 0.327 nan 8.280 nan 0.000 0.497 143 I N 2.846 123.511 120.570 0.158 0.000 2.498 143 I HA 0.198 4.368 4.170 0.000 0.000 0.290 143 I C -0.951 175.221 176.117 0.093 0.000 1.032 143 I CA -1.004 60.374 61.300 0.131 0.000 1.073 143 I CB 1.916 39.994 38.000 0.130 0.000 1.251 143 I HN 0.590 nan 8.210 nan 0.000 0.426 144 D N 5.182 125.641 120.400 0.098 0.000 4.161 144 D HA -0.191 4.449 4.640 0.000 0.000 0.246 144 D C -0.053 176.295 176.300 0.079 0.000 1.064 144 D CA 0.553 54.602 54.000 0.081 0.000 1.187 144 D CB -0.497 40.335 40.800 0.055 0.000 0.871 144 D HN 0.728 nan 8.370 nan 0.000 0.413 145 D N 1.896 122.356 120.400 0.099 0.000 2.755 145 D HA -0.149 4.491 4.640 0.000 0.000 0.228 145 D C 1.509 177.871 176.300 0.103 0.000 1.172 145 D CA 3.086 57.146 54.000 0.101 0.000 0.630 145 D CB -1.139 39.708 40.800 0.079 0.000 1.040 145 D HN 1.143 nan 8.370 nan 0.000 0.418 146 G N -0.614 108.271 108.800 0.143 0.000 2.299 146 G HA2 -0.391 3.569 3.960 0.000 0.000 0.237 146 G HA3 -0.391 3.569 3.960 0.000 0.000 0.237 146 G C 1.011 175.914 174.900 0.004 0.000 1.027 146 G CA 0.240 45.437 45.100 0.162 0.000 0.619 146 G HN 0.836 nan 8.290 nan 0.000 0.513 147 I N -0.490 120.075 120.570 -0.009 0.000 3.605 147 I HA 0.666 4.836 4.170 0.000 0.000 0.301 147 I C 0.400 176.481 176.117 -0.061 0.000 1.267 147 I CA 0.016 61.282 61.300 -0.057 0.000 1.236 147 I CB 0.184 38.137 38.000 -0.078 0.000 1.010 147 I HN 0.230 nan 8.210 nan 0.000 0.491 148 L N 1.605 122.788 121.223 -0.066 0.000 2.441 148 L HA 0.613 4.953 4.340 0.000 0.000 0.270 148 L C -1.276 175.514 176.870 -0.133 0.000 0.973 148 L CA -0.537 54.264 54.840 -0.065 0.000 0.842 148 L CB 1.771 43.826 42.059 -0.006 0.000 1.239 148 L HN 0.062 nan 8.230 nan 0.000 0.406 149 I N 5.809 126.262 120.570 -0.194 0.000 2.339 149 I HA 0.408 4.578 4.170 0.000 0.000 0.290 149 I C -0.640 175.435 176.117 -0.069 0.000 0.994 149 I CA -0.450 60.688 61.300 -0.271 0.000 1.191 149 I CB 1.383 39.064 38.000 -0.533 0.000 1.343 149 I HN 0.507 nan 8.210 nan 0.000 0.458 150 L N 6.251 127.497 121.223 0.038 0.000 2.334 150 L HA 0.505 4.845 4.340 0.000 0.000 0.275 150 L C -0.292 176.692 176.870 0.190 0.000 1.036 150 L CA -0.672 54.225 54.840 0.096 0.000 0.807 150 L CB 1.630 43.750 42.059 0.101 0.000 1.231 150 L HN 0.565 nan 8.230 nan 0.000 0.438 151 Q N 1.303 121.186 119.800 0.139 0.000 2.293 151 Q HA 0.399 4.739 4.340 0.000 0.000 0.261 151 Q C -1.172 174.802 176.000 -0.042 0.000 0.960 151 Q CA -0.677 55.173 55.803 0.079 0.000 0.882 151 Q CB 2.315 31.096 28.738 0.071 0.000 1.275 151 Q HN 0.436 nan 8.270 nan 0.000 0.445 152 V N 4.914 124.773 119.914 -0.093 0.000 2.521 152 V HA -0.025 4.095 4.120 0.000 0.000 0.286 152 V C 0.647 176.653 176.094 -0.147 0.000 1.034 152 V CA 0.264 62.488 62.300 -0.126 0.000 1.045 152 V CB 1.244 32.984 31.823 -0.138 0.000 0.974 152 V HN 0.896 nan 8.190 nan 0.000 0.480 153 Q N 2.799 122.512 119.800 -0.145 0.000 2.388 153 Q HA 0.220 4.560 4.340 0.000 0.000 0.204 153 Q C 0.769 176.694 176.000 -0.125 0.000 0.946 153 Q CA 0.934 56.664 55.803 -0.122 0.000 0.880 153 Q CB 0.872 29.547 28.738 -0.105 0.000 0.997 153 Q HN 0.892 nan 8.270 nan 0.000 0.552 154 S N -0.662 114.953 115.700 -0.141 0.000 2.636 154 S HA 0.334 4.804 4.470 0.000 0.000 0.268 154 S C -1.093 173.399 174.600 -0.180 0.000 1.159 154 S CA -0.944 57.164 58.200 -0.153 0.000 0.815 154 S CB 0.980 64.156 63.200 -0.040 0.000 1.130 154 S HN 0.195 nan 8.310 nan 0.000 0.471 155 H N 1.347 120.417 119.070 0.001 0.000 2.800 155 H HA 0.327 4.883 4.556 0.000 0.000 0.291 155 H C 1.051 176.390 175.328 0.020 0.000 1.076 155 H CA 0.147 56.198 56.048 0.004 0.000 1.452 155 H CB 1.267 31.023 29.762 -0.009 0.000 1.461 155 H HN 0.876 nan 8.280 nan 0.000 0.488 156 E N 2.382 122.663 120.200 0.135 0.000 2.016 156 E HA -0.136 4.214 4.350 0.000 0.000 0.190 156 E C -0.207 176.424 176.600 0.051 0.000 0.985 156 E CA 1.160 57.611 56.400 0.086 0.000 0.802 156 E CB 0.515 30.247 29.700 0.053 0.000 0.762 156 E HN 0.800 nan 8.360 nan 0.000 0.448 157 D N -2.362 118.065 120.400 0.045 0.000 2.732 157 D HA -0.035 4.605 4.640 0.000 0.000 0.292 157 D C 0.532 176.845 176.300 0.021 0.000 1.135 157 D CA -0.296 53.716 54.000 0.021 0.000 1.071 157 D CB 0.005 40.803 40.800 -0.004 0.000 1.457 157 D HN 0.103 nan 8.370 nan 0.000 0.547 158 E N -0.748 119.442 120.200 -0.017 0.000 2.284 158 E HA -0.336 4.014 4.350 0.000 0.000 0.200 158 E C 0.876 177.464 176.600 -0.019 0.000 1.008 158 E CA 1.487 57.860 56.400 -0.045 0.000 0.829 158 E CB -0.392 29.280 29.700 -0.046 0.000 0.744 158 E HN 0.545 nan 8.360 nan 0.000 0.491 159 Q N -0.015 119.789 119.800 0.006 0.000 2.185 159 Q HA 0.152 4.492 4.340 0.000 0.000 0.234 159 Q C -0.460 175.547 176.000 0.011 0.000 0.819 159 Q CA 0.225 56.036 55.803 0.013 0.000 0.961 159 Q CB 1.753 30.509 28.738 0.031 0.000 1.140 159 Q HN 0.060 nan 8.270 nan 0.000 0.492 160 T N 1.031 115.598 114.554 0.021 0.000 2.812 160 T HA 0.524 4.874 4.350 0.000 0.000 0.282 160 T C -0.564 174.174 174.700 0.064 0.000 0.990 160 T CA -0.530 61.576 62.100 0.010 0.000 0.960 160 T CB 1.294 70.142 68.868 -0.034 0.000 0.948 160 T HN 0.036 nan 8.240 nan 0.000 0.438 161 L N 2.487 123.724 121.223 0.024 0.000 2.307 161 L HA 0.490 4.830 4.340 0.000 0.000 0.282 161 L C 0.683 177.546 176.870 -0.012 0.000 1.051 161 L CA -0.879 53.950 54.840 -0.018 0.000 0.804 161 L CB 1.326 43.335 42.059 -0.082 0.000 1.197 161 L HN 0.651 nan 8.230 nan 0.000 0.431 162 E N 2.189 122.363 120.200 -0.042 0.000 2.259 162 E HA 0.304 4.654 4.350 0.000 0.000 0.281 162 E C -1.522 174.933 176.600 -0.242 0.000 1.037 162 E CA -0.440 55.842 56.400 -0.196 0.000 0.854 162 E CB 1.064 30.725 29.700 -0.066 0.000 1.051 162 E HN 0.583 nan 8.360 nan 0.000 0.409 163 C N 3.508 122.608 119.300 -0.334 0.000 2.535 163 C HA 0.339 4.799 4.460 0.000 0.000 0.319 163 C C 0.114 175.001 174.990 -0.172 0.000 1.171 163 C CA -0.647 58.251 59.018 -0.201 0.000 1.394 163 C CB 1.627 29.277 27.740 -0.150 0.000 1.990 163 C HN 0.742 nan 8.230 nan 0.000 0.466 164 T N 1.886 116.381 114.554 -0.098 0.000 2.889 164 T HA 0.477 4.827 4.350 0.000 0.000 0.291 164 T C -0.409 174.278 174.700 -0.022 0.000 0.995 164 T CA -0.037 62.027 62.100 -0.061 0.000 1.092 164 T CB 0.505 69.350 68.868 -0.038 0.000 0.954 164 T HN 0.479 nan 8.240 nan 0.000 0.506 165 V N 6.080 125.984 119.914 -0.016 0.000 2.364 165 V HA 0.217 4.337 4.120 0.000 0.000 0.272 165 V C 1.298 177.390 176.094 -0.003 0.000 1.036 165 V CA -0.202 62.099 62.300 0.001 0.000 0.880 165 V CB 1.110 32.935 31.823 0.004 0.000 0.991 165 V HN 1.130 nan 8.190 nan 0.000 0.460 166 T N 3.233 117.784 114.554 -0.004 0.000 2.901 166 T HA 0.021 4.371 4.350 0.000 0.000 0.252 166 T C 0.874 175.549 174.700 -0.041 0.000 1.035 166 T CA 0.481 62.570 62.100 -0.018 0.000 1.142 166 T CB -0.039 68.809 68.868 -0.034 0.000 0.869 166 T HN 0.496 nan 8.240 nan 0.000 0.442 167 N N 1.718 120.384 118.700 -0.057 0.000 2.456 167 N HA 0.345 5.085 4.740 0.000 0.000 0.296 167 N C -1.066 174.431 175.510 -0.021 0.000 1.102 167 N CA -0.507 52.512 53.050 -0.052 0.000 0.924 167 N CB 1.299 39.735 38.487 -0.085 0.000 1.186 167 N HN 0.183 nan 8.380 nan 0.000 0.492 168 S N 1.928 117.627 115.700 -0.003 0.000 2.528 168 S HA 0.365 4.835 4.470 0.000 0.000 0.303 168 S C -0.733 173.900 174.600 0.056 0.000 1.123 168 S CA -0.741 57.461 58.200 0.003 0.000 1.138 168 S CB 0.148 63.339 63.200 -0.016 0.000 0.984 168 S HN 0.593 nan 8.310 nan 0.000 0.474 169 H N 1.283 120.317 119.070 -0.060 0.000 3.038 169 H HA 0.344 4.900 4.556 0.000 0.000 0.362 169 H C -0.641 174.634 175.328 -0.087 0.000 1.167 169 H CA -0.232 55.777 56.048 -0.066 0.000 1.197 169 H CB 2.300 32.028 29.762 -0.058 0.000 1.840 169 H HN 0.673 nan 8.280 nan 0.000 0.540 170 T N 3.378 117.754 114.554 -0.296 0.000 2.918 170 T HA 0.449 4.799 4.350 0.000 0.000 0.302 170 T C 0.280 174.919 174.700 -0.102 0.000 1.045 170 T CA -0.409 61.560 62.100 -0.218 0.000 1.114 170 T CB -0.262 68.441 68.868 -0.275 0.000 0.965 170 T HN 0.451 nan 8.240 nan 0.000 0.540 171 I N 1.669 122.107 120.570 -0.220 0.000 2.499 171 I HA 0.572 4.742 4.170 0.000 0.000 0.288 171 I C 0.322 176.280 176.117 -0.265 0.000 1.048 171 I CA -0.939 60.250 61.300 -0.186 0.000 1.062 171 I CB 2.055 39.951 38.000 -0.174 0.000 1.238 171 I HN 0.700 nan 8.210 nan 0.000 0.426 172 S N 2.782 118.432 115.700 -0.083 0.000 2.632 172 S HA 0.217 4.687 4.470 0.000 0.000 0.254 172 S C 0.122 174.826 174.600 0.174 0.000 1.291 172 S CA -0.410 57.791 58.200 0.000 0.000 0.974 172 S CB 0.214 63.434 63.200 0.034 0.000 1.016 172 S HN 0.689 nan 8.310 nan 0.000 0.579 173 D N 0.779 121.309 120.400 0.217 0.000 2.472 173 D HA 0.120 4.760 4.640 0.000 0.000 0.237 173 D C 0.104 176.519 176.300 0.192 0.000 1.141 173 D CA 0.677 54.831 54.000 0.256 0.000 0.875 173 D CB -0.133 40.758 40.800 0.151 0.000 1.192 173 D HN 0.512 nan 8.370 nan 0.000 0.450 174 R N 1.300 121.892 120.500 0.153 0.000 2.672 174 R HA -0.213 4.127 4.340 0.000 0.000 0.268 174 R C -0.179 176.207 176.300 0.144 0.000 0.935 174 R CA 0.641 56.816 56.100 0.125 0.000 0.776 174 R CB -0.703 29.671 30.300 0.124 0.000 1.954 174 R HN 0.277 nan 8.270 nan 0.000 0.523 175 R N 0.547 121.131 120.500 0.139 0.000 2.828 175 R HA 0.407 4.747 4.340 0.000 0.000 0.264 175 R C 0.659 177.028 176.300 0.114 0.000 1.022 175 R CA -0.477 55.700 56.100 0.128 0.000 1.021 175 R CB 1.152 31.523 30.300 0.118 0.000 1.163 175 R HN 0.396 nan 8.270 nan 0.000 0.494 176 G N 0.555 109.423 108.800 0.113 0.000 2.378 176 G HA2 0.325 4.285 3.960 0.000 0.000 0.255 176 G HA3 0.325 4.285 3.960 0.000 0.000 0.255 176 G C -0.235 174.720 174.900 0.090 0.000 1.270 176 G CA -0.333 44.825 45.100 0.097 0.000 0.876 176 G HN 0.206 nan 8.290 nan 0.000 0.521 177 V N 4.033 123.982 119.914 0.060 0.000 2.483 177 V HA 0.404 4.524 4.120 0.000 0.000 0.295 177 V C -0.111 175.991 176.094 0.013 0.000 1.035 177 V CA -1.016 61.327 62.300 0.071 0.000 0.896 177 V CB 1.399 33.266 31.823 0.073 0.000 0.986 177 V HN 0.764 nan 8.190 nan 0.000 0.447 178 N N 4.384 123.119 118.700 0.058 0.000 2.240 178 N HA 0.672 5.412 4.740 0.000 0.000 0.302 178 N C -1.413 174.103 175.510 0.011 0.000 1.106 178 N CA -0.609 52.426 53.050 -0.025 0.000 0.778 178 N CB 3.014 41.465 38.487 -0.060 0.000 1.431 178 N HN 0.432 nan 8.380 nan 0.000 0.479 179 L N 1.970 123.161 121.223 -0.054 0.000 2.454 179 L HA 0.368 4.708 4.340 0.000 0.000 0.258 179 L C -2.389 174.454 176.870 -0.045 0.000 1.025 179 L CA -1.571 53.270 54.840 0.001 0.000 0.901 179 L CB 1.513 43.593 42.059 0.035 0.000 1.210 179 L HN 0.232 nan 8.230 nan 0.000 0.457 180 P HA 0.133 nan 4.420 nan 0.000 0.271 180 P C 0.744 178.054 177.300 0.015 0.000 1.216 180 P CA 0.384 63.439 63.100 -0.075 0.000 0.771 180 P CB 1.358 32.955 31.700 -0.173 0.000 0.864 181 G N 1.568 110.383 108.800 0.025 0.000 2.295 181 G HA2 -0.190 3.770 3.960 0.000 0.000 0.287 181 G HA3 -0.190 3.770 3.960 0.000 0.000 0.287 181 G C -0.180 174.739 174.900 0.030 0.000 1.055 181 G CA -0.236 44.885 45.100 0.036 0.000 0.922 181 G HN 0.739 nan 8.290 nan 0.000 0.503 182 C N -0.149 119.165 119.300 0.023 0.000 2.782 182 C HA 0.444 4.904 4.460 0.000 0.000 0.328 182 C C -0.384 174.618 174.990 0.020 0.000 1.145 182 C CA -1.227 57.812 59.018 0.035 0.000 1.358 182 C CB 1.915 29.689 27.740 0.056 0.000 1.841 182 C HN 0.491 nan 8.230 nan 0.000 0.477 183 D N 2.335 122.756 120.400 0.034 0.000 2.416 183 D HA 0.177 4.817 4.640 0.000 0.000 0.240 183 D C 0.120 176.443 176.300 0.037 0.000 1.250 183 D CA 0.277 54.290 54.000 0.022 0.000 0.967 183 D CB 0.599 41.416 40.800 0.028 0.000 1.059 183 D HN 0.274 nan 8.370 nan 0.000 0.512 184 V N 3.252 123.141 119.914 -0.043 0.000 2.403 184 V HA -0.047 4.073 4.120 0.000 0.000 0.265 184 V C 1.315 177.347 176.094 -0.105 0.000 1.034 184 V CA 0.041 62.244 62.300 -0.163 0.000 1.036 184 V CB 0.361 31.992 31.823 -0.321 0.000 1.032 184 V HN 0.480 nan 8.190 nan 0.000 0.478 185 D N 4.191 124.603 120.400 0.020 0.000 2.289 185 D HA -0.033 4.607 4.640 0.000 0.000 0.207 185 D C 0.608 176.923 176.300 0.024 0.000 0.966 185 D CA -0.042 53.991 54.000 0.055 0.000 0.868 185 D CB -0.096 40.779 40.800 0.125 0.000 0.943 185 D HN 0.485 nan 8.370 nan 0.000 0.514 186 L N 1.058 122.275 121.223 -0.011 0.000 2.628 186 L HA 0.094 4.434 4.340 0.000 0.000 0.292 186 L C -1.844 175.021 176.870 -0.009 0.000 1.250 186 L CA -1.156 53.680 54.840 -0.007 0.000 0.892 186 L CB -0.634 41.377 42.059 -0.081 0.000 1.138 186 L HN 0.002 nan 8.230 nan 0.000 0.502 187 P HA 0.089 nan 4.420 nan 0.000 0.271 187 P C 0.119 177.432 177.300 0.021 0.000 1.218 187 P CA -0.264 62.847 63.100 0.019 0.000 0.780 187 P CB 1.036 32.753 31.700 0.029 0.000 0.901 188 A N 2.384 125.220 122.820 0.026 0.000 1.969 188 A HA -0.012 4.308 4.320 0.000 0.000 0.218 188 A C 0.918 178.532 177.584 0.050 0.000 1.169 188 A CA 1.234 53.297 52.037 0.043 0.000 0.635 188 A CB -0.391 18.632 19.000 0.039 0.000 0.810 188 A HN 0.440 nan 8.150 nan 0.000 0.445 189 V N 1.572 121.510 119.914 0.040 0.000 2.349 189 V HA 0.489 4.609 4.120 0.000 0.000 0.284 189 V C 0.076 176.196 176.094 0.042 0.000 1.014 189 V CA -0.118 62.207 62.300 0.042 0.000 0.826 189 V CB 1.172 33.015 31.823 0.033 0.000 1.009 189 V HN 0.566 nan 8.190 nan 0.000 0.431 190 S N 5.507 121.236 115.700 0.049 0.000 2.713 190 S HA 0.706 5.176 4.470 0.000 0.000 0.283 190 S C 1.496 176.128 174.600 0.052 0.000 1.161 190 S CA 0.005 58.234 58.200 0.049 0.000 0.999 190 S CB 1.816 65.047 63.200 0.051 0.000 1.039 190 S HN 1.328 nan 8.310 nan 0.000 0.548 191 A N 1.388 124.238 122.820 0.050 0.000 1.903 191 A HA -0.184 4.136 4.320 0.000 0.000 0.219 191 A C 2.135 179.756 177.584 0.062 0.000 1.191 191 A CA 2.001 54.070 52.037 0.052 0.000 0.638 191 A CB -1.045 17.982 19.000 0.046 0.000 0.823 191 A HN 0.875 nan 8.150 nan 0.000 0.451 192 K N -0.694 119.742 120.400 0.061 0.000 2.147 192 K HA -0.182 4.138 4.320 0.000 0.000 0.205 192 K C 1.131 177.789 176.600 0.096 0.000 1.049 192 K CA 1.660 57.988 56.287 0.068 0.000 0.936 192 K CB -0.256 32.277 32.500 0.055 0.000 0.722 192 K HN 0.520 nan 8.250 nan 0.000 0.446 193 D N 0.103 120.555 120.400 0.087 0.000 2.123 193 D HA -0.141 4.499 4.640 0.000 0.000 0.200 193 D C 1.981 178.329 176.300 0.080 0.000 0.976 193 D CA 0.693 54.744 54.000 0.086 0.000 0.831 193 D CB -0.166 40.673 40.800 0.065 0.000 0.974 193 D HN 0.239 nan 8.370 nan 0.000 0.469 194 R N 1.142 121.685 120.500 0.072 0.000 2.094 194 R HA -0.144 4.196 4.340 0.000 0.000 0.239 194 R C 2.171 178.528 176.300 0.095 0.000 1.137 194 R CA 1.360 57.500 56.100 0.067 0.000 0.943 194 R CB -0.371 29.964 30.300 0.058 0.000 0.850 194 R HN -0.025 nan 8.270 nan 0.000 0.433 195 V N 1.455 121.442 119.914 0.122 0.000 2.295 195 V HA -0.251 3.869 4.120 0.000 0.000 0.246 195 V C 1.804 178.059 176.094 0.268 0.000 1.049 195 V CA 2.195 64.603 62.300 0.180 0.000 1.024 195 V CB -0.602 31.329 31.823 0.182 0.000 0.648 195 V HN 0.408 nan 8.190 nan 0.000 0.447 196 D N 0.070 120.642 120.400 0.287 0.000 2.116 196 D HA -0.175 4.465 4.640 0.000 0.000 0.193 196 D C 2.092 178.510 176.300 0.197 0.000 0.998 196 D CA 1.407 55.638 54.000 0.386 0.000 0.836 196 D CB -0.350 40.624 40.800 0.289 0.000 0.951 196 D HN 0.331 nan 8.370 nan 0.000 0.449 197 L N 0.275 121.544 121.223 0.076 0.000 2.083 197 L HA -0.191 4.149 4.340 0.000 0.000 0.209 197 L C 2.502 179.385 176.870 0.023 0.000 1.083 197 L CA 1.125 55.965 54.840 -0.001 0.000 0.752 197 L CB -0.260 41.794 42.059 -0.008 0.000 0.899 197 L HN 0.049 nan 8.230 nan 0.000 0.433 198 Q N -1.189 118.655 119.800 0.072 0.000 2.119 198 Q HA -0.223 4.117 4.340 0.000 0.000 0.201 198 Q C 2.094 178.127 176.000 0.054 0.000 0.972 198 Q CA 1.549 57.385 55.803 0.055 0.000 0.847 198 Q CB -0.176 28.606 28.738 0.072 0.000 0.903 198 Q HN 0.408 nan 8.270 nan 0.000 0.433 199 F N 0.918 120.831 119.950 -0.061 0.000 2.095 199 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 199 F C 2.050 177.798 175.800 -0.086 0.000 1.104 199 F CA 1.821 59.739 58.000 -0.138 0.000 1.232 199 F CB -0.752 38.040 39.000 -0.347 0.000 0.987 199 F HN 0.030 nan 8.300 nan 0.000 0.475 200 G N 0.256 109.015 108.800 -0.067 0.000 2.529 200 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 200 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 200 G C 1.756 176.531 174.900 -0.209 0.000 1.177 200 G CA 1.667 46.653 45.100 -0.191 0.000 0.773 200 G HN 0.364 nan 8.290 nan 0.000 0.573 201 V N 0.879 120.711 119.914 -0.137 0.000 2.332 201 V HA -0.210 3.910 4.120 0.000 0.000 0.248 201 V C 2.649 178.660 176.094 -0.139 0.000 1.055 201 V CA 2.383 64.615 62.300 -0.112 0.000 1.038 201 V CB -0.656 31.128 31.823 -0.065 0.000 0.651 201 V HN 0.501 nan 8.190 nan 0.000 0.450 202 E N -0.351 119.746 120.200 -0.172 0.000 2.204 202 E HA -0.196 4.154 4.350 0.000 0.000 0.194 202 E C 2.097 178.551 176.600 -0.243 0.000 0.989 202 E CA 0.872 57.164 56.400 -0.180 0.000 0.824 202 E CB -0.060 29.540 29.700 -0.167 0.000 0.756 202 E HN 0.530 nan 8.360 nan 0.000 0.477 203 Q N -0.830 118.754 119.800 -0.360 0.000 2.319 203 Q HA 0.123 4.463 4.340 0.000 0.000 0.202 203 Q C 0.799 176.670 176.000 -0.215 0.000 0.896 203 Q CA 0.624 56.219 55.803 -0.346 0.000 0.942 203 Q CB 1.107 29.514 28.738 -0.552 0.000 1.083 203 Q HN 0.322 nan 8.270 nan 0.000 0.510 204 G N 1.654 110.346 108.800 -0.180 0.000 2.298 204 G HA2 -0.249 3.711 3.960 0.000 0.000 0.287 204 G HA3 -0.249 3.711 3.960 0.000 0.000 0.287 204 G C 0.370 175.196 174.900 -0.123 0.000 1.075 204 G CA 0.274 45.298 45.100 -0.127 0.000 0.960 204 G HN 0.325 nan 8.290 nan 0.000 0.502 205 V N -2.896 116.932 119.914 -0.144 0.000 3.139 205 V HA 0.366 4.486 4.120 0.000 0.000 0.307 205 V C 1.064 177.089 176.094 -0.115 0.000 1.095 205 V CA 0.769 62.988 62.300 -0.136 0.000 1.160 205 V CB 1.004 32.727 31.823 -0.166 0.000 1.003 205 V HN 0.275 nan 8.190 nan 0.000 0.489 206 D N 2.223 122.554 120.400 -0.115 0.000 2.389 206 D HA 0.240 4.880 4.640 0.000 0.000 0.206 206 D C 0.455 176.705 176.300 -0.083 0.000 1.055 206 D CA 0.918 54.867 54.000 -0.084 0.000 0.856 206 D CB 0.729 41.489 40.800 -0.066 0.000 0.957 206 D HN 0.821 nan 8.370 nan 0.000 0.509 207 M N -0.618 118.903 119.600 -0.132 0.000 2.605 207 M HA 0.352 4.832 4.480 0.000 0.000 0.281 207 M C -2.150 174.033 176.300 -0.195 0.000 1.166 207 M CA -0.869 54.361 55.300 -0.118 0.000 0.875 207 M CB 2.112 34.673 32.600 -0.065 0.000 1.732 207 M HN -0.415 nan 8.290 nan 0.000 0.504 208 I N 2.316 122.833 120.570 -0.088 0.000 2.392 208 I HA 0.436 4.606 4.170 0.000 0.000 0.295 208 I C -0.999 175.209 176.117 0.151 0.000 0.985 208 I CA -0.518 60.737 61.300 -0.075 0.000 1.221 208 I CB 1.093 39.064 38.000 -0.048 0.000 1.366 208 I HN 0.634 nan 8.210 nan 0.000 0.467 209 F N 4.418 124.322 119.950 -0.075 0.000 2.344 209 F HA 0.462 4.989 4.527 0.000 0.000 0.344 209 F C 0.845 176.597 175.800 -0.079 0.000 1.140 209 F CA -1.441 56.519 58.000 -0.067 0.000 1.256 209 F CB 0.118 39.086 39.000 -0.054 0.000 1.573 209 F HN 0.449 nan 8.300 nan 0.000 0.547 210 A N 1.517 124.397 122.820 0.100 0.000 2.409 210 A HA 0.542 4.862 4.320 0.000 0.000 0.262 210 A C 0.488 178.053 177.584 -0.032 0.000 1.113 210 A CA -0.059 51.993 52.037 0.025 0.000 0.790 210 A CB 0.282 19.294 19.000 0.019 0.000 1.046 210 A HN 0.455 nan 8.150 nan 0.000 0.496 211 S N 0.681 116.349 115.700 -0.055 0.000 2.608 211 S HA 0.575 5.045 4.470 0.000 0.000 0.291 211 S C -0.444 174.097 174.600 -0.099 0.000 1.146 211 S CA -0.278 57.791 58.200 -0.218 0.000 1.043 211 S CB 0.044 63.070 63.200 -0.291 0.000 1.037 211 S HN 0.788 nan 8.310 nan 0.000 0.520 212 F N 0.224 120.167 119.950 -0.013 0.000 3.004 212 F HA -0.159 4.368 4.527 -0.000 0.000 0.264 212 F C 0.040 175.821 175.800 -0.032 0.000 0.979 212 F CA -0.185 57.798 58.000 -0.028 0.000 0.896 212 F CB -1.610 37.368 39.000 -0.036 0.000 0.813 212 F HN 0.366 nan 8.300 nan 0.000 0.804 213 I N 1.422 122.026 120.570 0.057 0.000 2.421 213 I HA 0.078 4.248 4.170 0.000 0.000 0.291 213 I C 1.449 177.579 176.117 0.023 0.000 1.089 213 I CA 0.400 61.719 61.300 0.031 0.000 1.354 213 I CB 0.970 38.969 38.000 -0.000 0.000 1.413 213 I HN 0.387 nan 8.210 nan 0.000 0.513 214 R N 2.918 123.429 120.500 0.018 0.000 2.308 214 R HA 0.145 4.485 4.340 0.000 0.000 0.202 214 R C 0.408 176.699 176.300 -0.016 0.000 0.898 214 R CA 0.138 56.233 56.100 -0.008 0.000 1.046 214 R CB 0.650 30.937 30.300 -0.021 0.000 1.026 214 R HN 0.581 nan 8.270 nan 0.000 0.512 215 S N -1.138 114.558 115.700 -0.006 0.000 2.536 215 S HA 0.477 4.947 4.470 0.000 0.000 0.271 215 S C 0.310 174.909 174.600 -0.003 0.000 1.134 215 S CA -0.372 57.824 58.200 -0.007 0.000 0.897 215 S CB 1.829 65.026 63.200 -0.005 0.000 1.094 215 S HN 0.140 nan 8.310 nan 0.000 0.473 216 A N 2.559 125.377 122.820 -0.004 0.000 1.978 216 A HA -0.061 4.259 4.320 0.000 0.000 0.220 216 A C 1.782 179.367 177.584 0.001 0.000 1.170 216 A CA 1.813 53.849 52.037 -0.002 0.000 0.636 216 A CB -0.483 18.516 19.000 -0.003 0.000 0.810 216 A HN 0.872 nan 8.150 nan 0.000 0.448 217 E N -0.314 119.887 120.200 0.002 0.000 2.474 217 E HA -0.018 4.332 4.350 0.000 0.000 0.195 217 E C 1.553 178.157 176.600 0.006 0.000 1.039 217 E CA 0.289 56.691 56.400 0.004 0.000 0.881 217 E CB -0.194 29.508 29.700 0.003 0.000 0.970 217 E HN 0.756 nan 8.360 nan 0.000 0.486 218 Q N 0.185 119.990 119.800 0.007 0.000 2.123 218 Q HA -0.051 4.289 4.340 0.000 0.000 0.199 218 Q C 2.273 178.280 176.000 0.012 0.000 0.966 218 Q CA 1.346 57.156 55.803 0.011 0.000 0.845 218 Q CB 0.233 28.980 28.738 0.014 0.000 0.907 218 Q HN 0.155 nan 8.270 nan 0.000 0.439 219 V N 0.593 120.513 119.914 0.009 0.000 2.324 219 V HA -0.277 3.843 4.120 0.000 0.000 0.250 219 V C 2.272 178.371 176.094 0.009 0.000 1.060 219 V CA 2.012 64.317 62.300 0.009 0.000 1.042 219 V CB -1.435 30.391 31.823 0.006 0.000 0.650 219 V HN 0.536 nan 8.190 nan 0.000 0.450 220 G N -0.170 108.635 108.800 0.008 0.000 2.505 220 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 220 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 220 G C 1.277 176.183 174.900 0.010 0.000 1.145 220 G CA 1.251 46.355 45.100 0.008 0.000 0.761 220 G HN 0.532 nan 8.290 nan 0.000 0.571 221 D N -0.030 120.377 120.400 0.011 0.000 2.178 221 D HA -0.056 4.584 4.640 0.000 0.000 0.202 221 D C 2.727 179.035 176.300 0.014 0.000 0.974 221 D CA 0.621 54.629 54.000 0.014 0.000 0.841 221 D CB -0.093 40.717 40.800 0.017 0.000 0.953 221 D HN 0.233 nan 8.370 nan 0.000 0.478 222 V N 0.823 120.745 119.914 0.012 0.000 2.427 222 V HA -0.174 3.946 4.120 0.000 0.000 0.248 222 V C 2.499 178.596 176.094 0.005 0.000 1.051 222 V CA 1.293 63.598 62.300 0.009 0.000 1.048 222 V CB -0.325 31.503 31.823 0.008 0.000 0.666 222 V HN 0.065 nan 8.190 nan 0.000 0.456 223 R N -0.288 120.216 120.500 0.005 0.000 2.148 223 R HA -0.110 4.230 4.340 0.000 0.000 0.223 223 R C 2.324 178.627 176.300 0.005 0.000 1.088 223 R CA 1.133 57.235 56.100 0.004 0.000 0.985 223 R CB -0.066 30.237 30.300 0.005 0.000 0.880 223 R HN 0.420 nan 8.270 nan 0.000 0.451 224 K N -0.471 119.934 120.400 0.008 0.000 2.103 224 K HA -0.011 4.309 4.320 0.000 0.000 0.204 224 K C 1.749 178.356 176.600 0.011 0.000 1.052 224 K CA 1.159 57.452 56.287 0.010 0.000 0.945 224 K CB 0.070 32.578 32.500 0.012 0.000 0.722 224 K HN 0.155 nan 8.250 nan 0.000 0.443 225 A N 0.635 123.462 122.820 0.012 0.000 1.970 225 A HA -0.024 4.296 4.320 0.000 0.000 0.216 225 A C 1.956 179.546 177.584 0.010 0.000 1.170 225 A CA 0.806 52.853 52.037 0.016 0.000 0.645 225 A CB -0.370 18.642 19.000 0.019 0.000 0.816 225 A HN 0.250 nan 8.150 nan 0.000 0.447 226 L N -1.019 120.205 121.223 0.001 0.000 2.141 226 L HA 0.110 4.450 4.340 0.000 0.000 0.209 226 L C 1.577 178.444 176.870 -0.005 0.000 1.094 226 L CA 0.730 55.565 54.840 -0.008 0.000 0.763 226 L CB -0.772 41.278 42.059 -0.015 0.000 0.908 226 L HN 0.655 nan 8.230 nan 0.000 0.437 227 G N -0.587 108.213 108.800 0.000 0.000 2.796 227 G HA2 -0.231 3.729 3.960 0.000 0.000 0.226 227 G HA3 -0.231 3.729 3.960 0.000 0.000 0.226 227 G C -2.003 172.896 174.900 -0.000 0.000 1.381 227 G CA -0.204 44.898 45.100 0.002 0.000 0.867 227 G HN 0.110 nan 8.290 nan 0.000 0.552 228 P HA 0.032 nan 4.420 nan 0.000 0.225 228 P C 1.314 178.612 177.300 -0.002 0.000 1.156 228 P CA 1.216 64.316 63.100 0.001 0.000 0.787 228 P CB 0.100 31.802 31.700 0.003 0.000 0.802 229 K N -0.432 119.965 120.400 -0.005 0.000 2.432 229 K HA 0.085 4.405 4.320 0.000 0.000 0.196 229 K C 1.586 178.175 176.600 -0.018 0.000 1.038 229 K CA 0.879 57.160 56.287 -0.011 0.000 0.986 229 K CB -0.158 32.335 32.500 -0.012 0.000 0.782 229 K HN 0.150 nan 8.250 nan 0.000 0.485 230 G N 1.126 109.915 108.800 -0.018 0.000 3.863 230 G HA2 -0.031 3.929 3.960 0.000 0.000 0.290 230 G HA3 -0.031 3.929 3.960 0.000 0.000 0.290 230 G C 0.942 175.832 174.900 -0.018 0.000 1.018 230 G CA -0.429 44.656 45.100 -0.025 0.000 0.824 230 G HN 0.148 nan 8.290 nan 0.000 0.507 231 R N 0.155 120.650 120.500 -0.009 0.000 2.127 231 R HA -0.068 4.272 4.340 0.000 0.000 0.238 231 R C 0.544 176.842 176.300 -0.003 0.000 1.134 231 R CA 1.505 57.603 56.100 -0.003 0.000 0.975 231 R CB -0.266 30.035 30.300 0.001 0.000 0.865 231 R HN 0.104 nan 8.270 nan 0.000 0.447 232 D N 0.936 121.333 120.400 -0.005 0.000 2.319 232 D HA 0.160 4.800 4.640 0.000 0.000 0.230 232 D C 0.124 176.419 176.300 -0.008 0.000 1.094 232 D CA 0.194 54.193 54.000 -0.002 0.000 0.856 232 D CB 0.128 40.929 40.800 0.002 0.000 0.915 232 D HN 0.288 nan 8.370 nan 0.000 0.517 233 I N 1.376 121.936 120.570 -0.017 0.000 2.395 233 I HA 0.099 4.269 4.170 0.000 0.000 0.289 233 I C 0.881 176.990 176.117 -0.013 0.000 1.023 233 I CA -0.343 60.941 61.300 -0.027 0.000 1.350 233 I CB 1.150 39.122 38.000 -0.046 0.000 1.409 233 I HN -0.336 nan 8.210 nan 0.000 0.507 234 M N 6.430 126.027 119.600 -0.006 0.000 2.242 234 M HA 0.327 4.807 4.480 0.000 0.000 0.344 234 M C -0.497 175.818 176.300 0.024 0.000 1.140 234 M CA 0.119 55.429 55.300 0.016 0.000 1.160 234 M CB 0.801 33.421 32.600 0.033 0.000 1.491 234 M HN 0.406 nan 8.290 nan 0.000 0.459 235 I N 3.822 124.413 120.570 0.036 0.000 2.371 235 I HA 0.249 4.419 4.170 0.000 0.000 0.282 235 I C -0.614 175.543 176.117 0.066 0.000 1.031 235 I CA -0.359 60.967 61.300 0.045 0.000 1.180 235 I CB 0.828 38.843 38.000 0.023 0.000 1.336 235 I HN 0.450 nan 8.210 nan 0.000 0.467 236 I N 5.614 126.261 120.570 0.127 0.000 2.287 236 I HA 0.158 4.328 4.170 0.000 0.000 0.290 236 I C 0.214 176.350 176.117 0.032 0.000 1.069 236 I CA -0.419 60.938 61.300 0.095 0.000 1.237 236 I CB 0.528 38.629 38.000 0.169 0.000 1.418 236 I HN 0.518 nan 8.210 nan 0.000 0.481 237 C N 6.454 125.749 119.300 -0.008 0.000 2.648 237 C HA 0.112 4.572 4.460 0.000 0.000 0.415 237 C C 1.144 176.084 174.990 -0.084 0.000 1.366 237 C CA -0.620 58.379 59.018 -0.032 0.000 1.756 237 C CB -0.719 27.006 27.740 -0.024 0.000 2.549 237 C HN 0.577 nan 8.230 nan 0.000 0.597 238 K N 3.713 124.048 120.400 -0.109 0.000 2.276 238 K HA 0.401 4.721 4.320 0.000 0.000 0.285 238 K C -0.333 176.188 176.600 -0.132 0.000 1.062 238 K CA -0.219 55.971 56.287 -0.162 0.000 0.918 238 K CB 0.561 32.927 32.500 -0.223 0.000 1.055 238 K HN 0.484 nan 8.250 nan 0.000 0.477 239 I N 3.738 124.245 120.570 -0.105 0.000 2.301 239 I HA 0.079 4.249 4.170 0.000 0.000 0.292 239 I C 0.789 176.872 176.117 -0.058 0.000 1.046 239 I CA 0.463 61.725 61.300 -0.063 0.000 1.282 239 I CB 0.806 38.781 38.000 -0.040 0.000 1.409 239 I HN 0.809 nan 8.210 nan 0.000 0.484 240 E N 3.679 123.864 120.200 -0.024 0.000 2.500 240 E HA 0.047 4.397 4.350 0.000 0.000 0.217 240 E C -0.254 176.421 176.600 0.125 0.000 0.848 240 E CA -0.010 56.400 56.400 0.017 0.000 1.217 240 E CB 0.822 30.451 29.700 -0.118 0.000 1.217 240 E HN 0.753 nan 8.360 nan 0.000 0.573 241 N N -0.924 117.841 118.700 0.109 0.000 2.701 241 N HA 0.085 4.825 4.740 0.000 0.000 0.290 241 N C 0.454 175.993 175.510 0.047 0.000 1.338 241 N CA -0.554 52.544 53.050 0.080 0.000 0.799 241 N CB 0.179 38.690 38.487 0.040 0.000 1.491 241 N HN -0.067 nan 8.380 nan 0.000 0.540 242 H N -1.677 117.397 119.070 0.007 0.000 2.428 242 H HA 0.090 4.646 4.556 0.000 0.000 0.296 242 H C 0.875 176.204 175.328 0.001 0.000 1.062 242 H CA 1.310 57.357 56.048 -0.000 0.000 1.350 242 H CB -0.098 29.658 29.762 -0.010 0.000 1.403 242 H HN 0.544 nan 8.280 nan 0.000 0.533 243 Q N 0.752 120.234 119.800 -0.530 0.000 2.248 243 Q HA -0.044 4.296 4.340 0.000 0.000 0.208 243 Q C 2.468 178.400 176.000 -0.113 0.000 0.984 243 Q CA 1.659 57.268 55.803 -0.325 0.000 0.875 243 Q CB -0.408 28.154 28.738 -0.293 0.000 0.910 243 Q HN 0.746 nan 8.270 nan 0.000 0.433 244 G N -0.935 107.826 108.800 -0.065 0.000 2.603 244 G HA2 -0.029 3.931 3.960 0.000 0.000 0.214 244 G HA3 -0.029 3.931 3.960 0.000 0.000 0.214 244 G C 1.285 176.182 174.900 -0.005 0.000 1.140 244 G CA 0.315 45.402 45.100 -0.022 0.000 0.800 244 G HN 0.256 nan 8.290 nan 0.000 0.533 245 V N 0.062 119.985 119.914 0.015 0.000 2.649 245 V HA -0.108 4.012 4.120 0.000 0.000 0.248 245 V C 2.672 178.782 176.094 0.026 0.000 1.054 245 V CA 1.571 63.887 62.300 0.027 0.000 1.073 245 V CB -0.283 31.570 31.823 0.051 0.000 0.699 245 V HN 0.324 nan 8.190 nan 0.000 0.463 246 Q N 0.233 120.054 119.800 0.035 0.000 2.079 246 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 246 Q C 1.744 177.749 176.000 0.008 0.000 0.974 246 Q CA 1.296 57.116 55.803 0.029 0.000 0.840 246 Q CB -0.009 28.755 28.738 0.043 0.000 0.898 246 Q HN 0.597 nan 8.270 nan 0.000 0.430 247 N N 0.178 118.877 118.700 -0.003 0.000 2.322 247 N HA -0.016 4.724 4.740 0.000 0.000 0.194 247 N C 1.241 176.747 175.510 -0.007 0.000 1.126 247 N CA 0.057 53.102 53.050 -0.007 0.000 0.845 247 N CB 0.356 38.834 38.487 -0.014 0.000 0.976 247 N HN 0.199 nan 8.380 nan 0.000 0.475 248 I N 1.892 122.459 120.570 -0.006 0.000 2.185 248 I HA -0.327 3.843 4.170 0.000 0.000 0.246 248 I C 1.599 177.711 176.117 -0.009 0.000 1.088 248 I CA 1.727 63.023 61.300 -0.008 0.000 1.347 248 I CB -0.087 37.909 38.000 -0.007 0.000 1.041 248 I HN -0.014 nan 8.210 nan 0.000 0.415 249 D N -0.087 120.308 120.400 -0.008 0.000 2.108 249 D HA -0.208 4.432 4.640 0.000 0.000 0.190 249 D C 2.529 178.823 176.300 -0.009 0.000 0.995 249 D CA 2.182 56.176 54.000 -0.010 0.000 0.834 249 D CB -0.537 40.257 40.800 -0.010 0.000 0.967 249 D HN 0.540 nan 8.370 nan 0.000 0.446 250 S N -0.110 115.584 115.700 -0.008 0.000 2.400 250 S HA -0.144 4.326 4.470 0.000 0.000 0.232 250 S C 2.291 176.887 174.600 -0.006 0.000 1.025 250 S CA 0.770 58.966 58.200 -0.007 0.000 0.993 250 S CB -0.636 62.559 63.200 -0.007 0.000 0.808 250 S HN 0.294 nan 8.310 nan 0.000 0.478 251 I N 1.118 121.684 120.570 -0.007 0.000 2.202 251 I HA -0.103 4.067 4.170 0.000 0.000 0.242 251 I C 2.504 178.617 176.117 -0.006 0.000 1.091 251 I CA 1.320 62.615 61.300 -0.007 0.000 1.368 251 I CB -0.343 37.652 38.000 -0.009 0.000 1.058 251 I HN 0.294 nan 8.210 nan 0.000 0.410 252 I N 1.075 121.640 120.570 -0.008 0.000 2.127 252 I HA -0.315 3.855 4.170 0.000 0.000 0.241 252 I C 2.507 178.622 176.117 -0.003 0.000 1.075 252 I CA 1.915 63.211 61.300 -0.007 0.000 1.334 252 I CB -0.492 37.503 38.000 -0.009 0.000 1.040 252 I HN 0.336 nan 8.210 nan 0.000 0.405 253 E N 0.666 120.863 120.200 -0.004 0.000 2.396 253 E HA -0.234 4.116 4.350 0.000 0.000 0.200 253 E C 1.730 178.330 176.600 0.001 0.000 1.023 253 E CA 1.274 57.673 56.400 -0.002 0.000 0.857 253 E CB -0.075 29.622 29.700 -0.005 0.000 0.775 253 E HN 0.402 nan 8.360 nan 0.000 0.525 254 E N 0.037 120.238 120.200 0.001 0.000 2.539 254 E HA 0.119 4.469 4.350 0.000 0.000 0.215 254 E C -0.028 176.575 176.600 0.005 0.000 0.965 254 E CA 0.493 56.895 56.400 0.003 0.000 1.019 254 E CB 0.947 30.648 29.700 0.001 0.000 1.059 254 E HN 0.325 nan 8.360 nan 0.000 0.496 255 S N -0.755 114.948 115.700 0.005 0.000 2.798 255 S HA 0.347 4.817 4.470 0.000 0.000 0.312 255 S C 0.561 175.168 174.600 0.011 0.000 1.122 255 S CA -0.600 57.604 58.200 0.008 0.000 0.949 255 S CB 1.571 64.774 63.200 0.004 0.000 1.235 255 S HN -0.210 nan 8.310 nan 0.000 0.552 256 D N 0.131 120.541 120.400 0.017 0.000 2.301 256 D HA 0.331 4.971 4.640 0.000 0.000 0.206 256 D C 0.849 177.161 176.300 0.021 0.000 0.979 256 D CA 1.132 55.146 54.000 0.023 0.000 0.874 256 D CB 0.408 41.227 40.800 0.032 0.000 0.968 256 D HN 0.789 nan 8.370 nan 0.000 0.510 257 G N -0.144 108.663 108.800 0.013 0.000 2.451 257 G HA2 0.437 4.397 3.960 0.000 0.000 0.292 257 G HA3 0.437 4.397 3.960 0.000 0.000 0.292 257 G C -1.898 172.987 174.900 -0.026 0.000 1.427 257 G CA -0.579 44.520 45.100 -0.001 0.000 0.792 257 G HN -0.096 nan 8.290 nan 0.000 0.498 258 I N 0.966 121.507 120.570 -0.049 0.000 2.545 258 I HA 0.512 4.682 4.170 0.000 0.000 0.292 258 I C -0.116 175.927 176.117 -0.124 0.000 1.040 258 I CA -0.735 60.521 61.300 -0.074 0.000 1.068 258 I CB 1.837 39.808 38.000 -0.049 0.000 1.251 258 I HN 0.599 nan 8.210 nan 0.000 0.424 259 M N 5.953 125.449 119.600 -0.174 0.000 2.404 259 M HA 0.498 4.978 4.480 0.000 0.000 0.338 259 M C -1.320 174.890 176.300 -0.149 0.000 1.150 259 M CA -0.683 54.484 55.300 -0.222 0.000 1.016 259 M CB 1.816 34.194 32.600 -0.370 0.000 1.672 259 M HN 0.259 nan 8.290 nan 0.000 0.448 260 V N 4.654 124.496 119.914 -0.120 0.000 2.259 260 V HA 0.344 4.464 4.120 0.000 0.000 0.267 260 V C 0.440 176.489 176.094 -0.074 0.000 1.051 260 V CA -0.641 61.612 62.300 -0.078 0.000 0.830 260 V CB 0.324 32.118 31.823 -0.049 0.000 1.080 260 V HN 0.908 nan 8.190 nan 0.000 0.467 261 A N 4.615 127.387 122.820 -0.080 0.000 3.037 261 A HA 0.321 4.641 4.320 0.000 0.000 0.272 261 A C 1.626 179.194 177.584 -0.027 0.000 1.723 261 A CA -0.354 51.642 52.037 -0.068 0.000 1.413 261 A CB -0.446 18.491 19.000 -0.105 0.000 1.112 261 A HN 0.832 nan 8.150 nan 0.000 0.606 262 R N 0.963 121.452 120.500 -0.018 0.000 2.140 262 R HA -0.232 4.108 4.340 0.000 0.000 0.250 262 R C 2.291 178.601 176.300 0.015 0.000 1.150 262 R CA 2.164 58.265 56.100 0.001 0.000 0.966 262 R CB -0.631 29.669 30.300 0.001 0.000 0.869 262 R HN 0.650 nan 8.270 nan 0.000 0.445 263 G N 0.688 109.498 108.800 0.016 0.000 2.476 263 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 263 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 263 G C 0.887 175.821 174.900 0.057 0.000 1.164 263 G CA 1.409 46.530 45.100 0.035 0.000 0.768 263 G HN 0.344 nan 8.290 nan 0.000 0.560 264 D N 0.195 120.632 120.400 0.061 0.000 2.216 264 D HA 0.045 4.685 4.640 0.000 0.000 0.208 264 D C 2.703 179.059 176.300 0.093 0.000 0.960 264 D CA 0.070 54.135 54.000 0.108 0.000 0.861 264 D CB 0.039 40.934 40.800 0.158 0.000 0.985 264 D HN 0.280 nan 8.370 nan 0.000 0.493 265 L N 1.354 122.614 121.223 0.061 0.000 2.013 265 L HA -0.127 4.213 4.340 0.000 0.000 0.212 265 L C 2.635 179.536 176.870 0.052 0.000 1.073 265 L CA 1.549 56.422 54.840 0.054 0.000 0.753 265 L CB -0.807 41.272 42.059 0.033 0.000 0.890 265 L HN 0.090 nan 8.230 nan 0.000 0.432 266 G N -0.826 108.003 108.800 0.047 0.000 2.527 266 G HA2 -0.128 3.832 3.960 0.000 0.000 0.219 266 G HA3 -0.128 3.832 3.960 0.000 0.000 0.219 266 G C 1.522 176.461 174.900 0.065 0.000 1.117 266 G CA 0.641 45.769 45.100 0.047 0.000 0.759 266 G HN 0.198 nan 8.290 nan 0.000 0.556 267 V N 1.377 121.338 119.914 0.079 0.000 2.237 267 V HA -0.141 3.979 4.120 0.000 0.000 0.245 267 V C 2.533 178.695 176.094 0.113 0.000 1.046 267 V CA 2.321 64.687 62.300 0.111 0.000 1.007 267 V CB -0.291 31.592 31.823 0.100 0.000 0.638 267 V HN 0.682 nan 8.190 nan 0.000 0.445 268 E N -0.687 119.521 120.200 0.014 0.000 2.526 268 E HA 0.239 4.589 4.350 0.000 0.000 0.208 268 E C 0.246 176.846 176.600 0.001 0.000 0.997 268 E CA -0.030 56.347 56.400 -0.038 0.000 0.961 268 E CB 0.425 30.000 29.700 -0.210 0.000 1.030 268 E HN 0.494 nan 8.360 nan 0.000 0.483 269 I N 3.414 123.997 120.570 0.022 0.000 2.328 269 I HA 0.244 4.414 4.170 0.000 0.000 0.287 269 I C -2.388 173.742 176.117 0.021 0.000 1.012 269 I CA -2.600 58.708 61.300 0.014 0.000 1.195 269 I CB 1.142 39.158 38.000 0.025 0.000 1.350 269 I HN -0.292 nan 8.210 nan 0.000 0.464 270 P HA -0.107 nan 4.420 nan 0.000 0.261 270 P C 0.707 178.014 177.300 0.012 0.000 1.165 270 P CA 0.272 63.379 63.100 0.013 0.000 0.759 270 P CB 0.787 32.489 31.700 0.003 0.000 0.772 271 A N 5.292 128.119 122.820 0.013 0.000 1.915 271 A HA -0.280 4.040 4.320 0.000 0.000 0.220 271 A C 1.930 179.520 177.584 0.009 0.000 1.198 271 A CA 2.166 54.209 52.037 0.011 0.000 0.647 271 A CB -1.018 17.987 19.000 0.008 0.000 0.825 271 A HN 0.687 nan 8.150 nan 0.000 0.456 272 E N 0.236 120.439 120.200 0.006 0.000 2.204 272 E HA -0.192 4.158 4.350 0.000 0.000 0.194 272 E C 1.659 178.262 176.600 0.005 0.000 0.989 272 E CA 1.424 57.827 56.400 0.005 0.000 0.824 272 E CB -0.380 29.321 29.700 0.002 0.000 0.756 272 E HN 0.698 nan 8.360 nan 0.000 0.477 273 K N 0.759 121.162 120.400 0.004 0.000 2.062 273 K HA 0.003 4.323 4.320 0.000 0.000 0.205 273 K C 2.357 178.962 176.600 0.008 0.000 1.051 273 K CA 0.999 57.288 56.287 0.004 0.000 0.941 273 K CB -0.135 32.365 32.500 -0.000 0.000 0.719 273 K HN -0.028 nan 8.250 nan 0.000 0.440 274 V N 1.655 121.576 119.914 0.011 0.000 2.324 274 V HA -0.274 3.846 4.120 0.000 0.000 0.250 274 V C 2.370 178.471 176.094 0.012 0.000 1.060 274 V CA 1.619 63.927 62.300 0.013 0.000 1.042 274 V CB -0.371 31.461 31.823 0.016 0.000 0.650 274 V HN 0.081 nan 8.190 nan 0.000 0.450 275 V N -0.374 119.547 119.914 0.012 0.000 2.252 275 V HA -0.295 3.825 4.120 0.000 0.000 0.249 275 V C 2.361 178.464 176.094 0.015 0.000 1.056 275 V CA 2.355 64.664 62.300 0.015 0.000 1.022 275 V CB -0.645 31.187 31.823 0.016 0.000 0.641 275 V HN 0.429 nan 8.190 nan 0.000 0.445 276 V N 0.231 120.152 119.914 0.012 0.000 2.261 276 V HA -0.273 3.847 4.120 0.000 0.000 0.246 276 V C 2.742 178.841 176.094 0.009 0.000 1.047 276 V CA 2.046 64.352 62.300 0.009 0.000 1.015 276 V CB -1.347 30.478 31.823 0.005 0.000 0.642 276 V HN 0.574 nan 8.190 nan 0.000 0.446 277 A N -0.661 122.165 122.820 0.009 0.000 1.958 277 A HA -0.375 3.945 4.320 0.000 0.000 0.221 277 A C 2.271 179.860 177.584 0.007 0.000 1.178 277 A CA 2.500 54.542 52.037 0.009 0.000 0.642 277 A CB -0.629 18.379 19.000 0.013 0.000 0.816 277 A HN 0.667 nan 8.150 nan 0.000 0.453 278 Q N -0.258 119.547 119.800 0.009 0.000 2.020 278 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 278 Q C 2.011 178.020 176.000 0.016 0.000 0.982 278 Q CA 1.977 57.786 55.803 0.010 0.000 0.838 278 Q CB -0.159 28.586 28.738 0.013 0.000 0.899 278 Q HN 0.712 nan 8.270 nan 0.000 0.423 279 K N 0.257 120.670 120.400 0.021 0.000 1.991 279 K HA -0.174 4.146 4.320 0.000 0.000 0.212 279 K C 2.162 178.770 176.600 0.014 0.000 1.049 279 K CA 1.901 58.203 56.287 0.026 0.000 0.932 279 K CB -0.357 32.157 32.500 0.022 0.000 0.717 279 K HN 0.267 nan 8.250 nan 0.000 0.441 280 I N 1.403 121.976 120.570 0.005 0.000 2.145 280 I HA -0.335 3.835 4.170 0.000 0.000 0.244 280 I C 2.323 178.439 176.117 -0.002 0.000 1.075 280 I CA 1.367 62.666 61.300 -0.002 0.000 1.332 280 I CB -0.383 37.616 38.000 -0.002 0.000 1.033 280 I HN 0.175 nan 8.210 nan 0.000 0.410 281 L N 0.025 121.248 121.223 0.000 0.000 2.072 281 L HA -0.161 4.179 4.340 0.000 0.000 0.205 281 L C 2.555 179.425 176.870 0.001 0.000 1.079 281 L CA 1.489 56.327 54.840 -0.004 0.000 0.752 281 L CB -0.445 41.608 42.059 -0.009 0.000 0.906 281 L HN 0.250 nan 8.230 nan 0.000 0.436 282 I N -0.375 120.201 120.570 0.011 0.000 2.113 282 I HA -0.282 3.888 4.170 0.000 0.000 0.238 282 I C 2.679 178.819 176.117 0.038 0.000 1.070 282 I CA 1.319 62.636 61.300 0.028 0.000 1.332 282 I CB -0.287 37.741 38.000 0.048 0.000 1.044 282 I HN 0.155 nan 8.210 nan 0.000 0.402 283 S N 0.516 116.234 115.700 0.030 0.000 2.380 283 S HA -0.261 4.209 4.470 0.000 0.000 0.229 283 S C 1.935 176.528 174.600 -0.013 0.000 1.043 283 S CA 1.501 59.702 58.200 0.002 0.000 1.038 283 S CB -0.335 62.844 63.200 -0.035 0.000 0.872 283 S HN 0.332 nan 8.310 nan 0.000 0.456 284 K N 0.278 120.671 120.400 -0.012 0.000 2.009 284 K HA -0.112 4.208 4.320 0.000 0.000 0.210 284 K C 2.433 179.025 176.600 -0.012 0.000 1.049 284 K CA 1.651 57.928 56.287 -0.017 0.000 0.929 284 K CB -0.435 32.056 32.500 -0.014 0.000 0.714 284 K HN 0.370 nan 8.250 nan 0.000 0.440 285 C N 0.885 120.184 119.300 -0.003 0.000 2.413 285 C HA -0.102 4.358 4.460 0.000 0.000 0.276 285 C C 2.194 177.188 174.990 0.007 0.000 1.248 285 C CA 0.892 59.911 59.018 0.001 0.000 1.742 285 C CB -1.363 26.379 27.740 0.003 0.000 2.017 285 C HN 0.552 nan 8.230 nan 0.000 0.481 286 N N 0.349 119.066 118.700 0.029 0.000 2.104 286 N HA -0.154 4.586 4.740 0.000 0.000 0.190 286 N C 1.571 177.070 175.510 -0.018 0.000 1.024 286 N CA 1.179 54.260 53.050 0.053 0.000 0.853 286 N CB -0.219 38.366 38.487 0.163 0.000 1.008 286 N HN 0.300 nan 8.380 nan 0.000 0.424 287 V N 0.938 120.827 119.914 -0.043 0.000 2.626 287 V HA -0.120 4.000 4.120 0.000 0.000 0.252 287 V C 1.985 178.041 176.094 -0.063 0.000 1.067 287 V CA 1.651 63.905 62.300 -0.077 0.000 1.081 287 V CB -0.373 31.406 31.823 -0.072 0.000 0.686 287 V HN 0.367 nan 8.190 nan 0.000 0.468 288 A N -1.095 121.704 122.820 -0.036 0.000 2.132 288 A HA 0.377 4.697 4.320 0.000 0.000 0.213 288 A C 1.927 179.502 177.584 -0.015 0.000 1.154 288 A CA 1.041 53.066 52.037 -0.020 0.000 0.753 288 A CB -0.290 18.704 19.000 -0.011 0.000 0.826 288 A HN 1.285 nan 8.150 nan 0.000 0.469 289 G N -0.659 108.126 108.800 -0.025 0.000 2.143 289 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 289 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 289 G C 0.047 174.954 174.900 0.011 0.000 0.991 289 G CA 0.625 45.717 45.100 -0.013 0.000 0.689 289 G HN 0.588 nan 8.290 nan 0.000 0.522 290 K N 1.117 121.523 120.400 0.009 0.000 2.164 290 K HA 0.514 4.834 4.320 0.000 0.000 0.258 290 K C -2.340 174.267 176.600 0.012 0.000 0.951 290 K CA -2.170 54.126 56.287 0.014 0.000 0.844 290 K CB 2.160 34.666 32.500 0.010 0.000 1.099 290 K HN -0.003 nan 8.250 nan 0.000 0.435 291 P HA -0.057 nan 4.420 nan 0.000 0.264 291 P C -0.803 176.492 177.300 -0.008 0.000 1.193 291 P CA -0.087 63.018 63.100 0.009 0.000 0.763 291 P CB 0.812 32.525 31.700 0.022 0.000 0.810 292 V N 5.361 125.266 119.914 -0.015 0.000 2.604 292 V HA 0.496 4.616 4.120 0.000 0.000 0.305 292 V C -0.493 175.571 176.094 -0.050 0.000 1.043 292 V CA -1.078 61.201 62.300 -0.035 0.000 0.888 292 V CB 1.573 33.385 31.823 -0.018 0.000 0.995 292 V HN 0.296 nan 8.190 nan 0.000 0.429 293 I N 6.337 126.854 120.570 -0.089 0.000 2.382 293 I HA 0.375 4.545 4.170 0.000 0.000 0.286 293 I C 0.127 176.185 176.117 -0.099 0.000 1.002 293 I CA -0.357 60.880 61.300 -0.106 0.000 1.135 293 I CB 1.441 39.329 38.000 -0.188 0.000 1.288 293 I HN 0.561 nan 8.210 nan 0.000 0.448 294 C N 4.910 124.170 119.300 -0.067 0.000 2.653 294 C HA 0.504 4.964 4.460 0.000 0.000 0.421 294 C C 1.432 176.383 174.990 -0.064 0.000 1.334 294 C CA 0.439 59.424 59.018 -0.054 0.000 1.885 294 C CB 0.044 27.763 27.740 -0.036 0.000 2.645 294 C HN 0.992 nan 8.230 nan 0.000 0.601 295 A N 3.472 126.256 122.820 -0.060 0.000 1.935 295 A HA 0.386 4.706 4.320 0.000 0.000 0.202 295 A C 0.766 178.327 177.584 -0.039 0.000 1.772 295 A CA 0.731 52.726 52.037 -0.071 0.000 1.013 295 A CB -0.426 18.509 19.000 -0.107 0.000 1.077 295 A HN 0.818 nan 8.150 nan 0.000 0.565 296 T N -2.267 112.271 114.554 -0.027 0.000 2.942 296 T HA 0.536 4.886 4.350 0.000 0.000 0.289 296 T C -0.285 174.415 174.700 -0.000 0.000 1.044 296 T CA -0.275 61.821 62.100 -0.008 0.000 1.023 296 T CB 1.401 70.268 68.868 -0.002 0.000 1.123 296 T HN 0.370 nan 8.240 nan 0.000 0.512 297 Q N 0.075 119.880 119.800 0.008 0.000 2.435 297 Q HA -0.143 4.197 4.340 0.000 0.000 0.312 297 Q C -0.669 175.331 176.000 0.000 0.000 1.333 297 Q CA 0.457 56.265 55.803 0.008 0.000 0.883 297 Q CB -1.269 27.476 28.738 0.011 0.000 1.170 297 Q HN 0.604 nan 8.270 nan 0.000 0.443 298 M N 0.724 120.322 119.600 -0.003 0.000 2.113 298 M HA 0.218 4.698 4.480 0.000 0.000 0.352 298 M C 0.609 176.901 176.300 -0.013 0.000 1.170 298 M CA -0.212 55.083 55.300 -0.008 0.000 1.053 298 M CB 0.964 33.559 32.600 -0.008 0.000 1.601 298 M HN 0.402 nan 8.290 nan 0.000 0.459 299 L N 2.060 123.269 121.223 -0.023 0.000 3.717 299 L HA -0.292 4.048 4.340 0.000 0.000 0.414 299 L C 1.389 178.237 176.870 -0.037 0.000 1.228 299 L CA 0.230 55.045 54.840 -0.041 0.000 0.918 299 L CB -1.543 40.490 42.059 -0.043 0.000 1.865 299 L HN 0.782 nan 8.230 nan 0.000 0.922 300 E N 0.884 121.071 120.200 -0.020 0.000 2.147 300 E HA -0.297 4.053 4.350 0.000 0.000 0.199 300 E C 1.979 178.580 176.600 0.001 0.000 1.005 300 E CA 1.894 58.291 56.400 -0.006 0.000 0.810 300 E CB 0.108 29.813 29.700 0.009 0.000 0.736 300 E HN 0.814 nan 8.360 nan 0.000 0.460 301 S N -0.403 115.293 115.700 -0.006 0.000 2.489 301 S HA -0.033 4.437 4.470 0.000 0.000 0.228 301 S C 1.824 176.425 174.600 0.002 0.000 0.995 301 S CA 0.410 58.620 58.200 0.016 0.000 0.934 301 S CB -0.035 63.162 63.200 -0.005 0.000 0.771 301 S HN 0.221 nan 8.310 nan 0.000 0.522 302 M N 1.624 121.196 119.600 -0.045 0.000 2.659 302 M HA 0.018 4.498 4.480 0.000 0.000 0.243 302 M C 1.507 177.794 176.300 -0.021 0.000 1.111 302 M CA 0.655 55.924 55.300 -0.051 0.000 1.070 302 M CB -0.832 31.717 32.600 -0.085 0.000 1.525 302 M HN 0.403 nan 8.290 nan 0.000 0.517 303 T N -0.465 114.026 114.554 -0.106 0.000 2.788 303 T HA -0.154 4.196 4.350 0.000 0.000 0.268 303 T C 0.887 175.276 174.700 -0.518 0.000 1.044 303 T CA 1.489 63.378 62.100 -0.351 0.000 1.139 303 T CB -0.127 68.453 68.868 -0.481 0.000 0.867 303 T HN 0.479 nan 8.240 nan 0.000 0.454 304 Y N 0.070 120.436 120.300 0.110 0.000 2.527 304 Y HA 0.414 4.964 4.550 -0.000 0.000 0.247 304 Y C 0.386 176.396 175.900 0.185 0.000 1.138 304 Y CA -0.926 57.254 58.100 0.133 0.000 1.228 304 Y CB 0.425 38.927 38.460 0.070 0.000 1.252 304 Y HN 0.076 nan 8.280 nan 0.000 0.531 305 N N 1.294 120.122 118.700 0.213 0.000 2.240 305 N HA 0.214 4.954 4.740 0.000 0.000 0.302 305 N C -2.257 173.062 175.510 -0.319 0.000 1.106 305 N CA -1.882 51.195 53.050 0.044 0.000 0.778 305 N CB 1.989 40.473 38.487 -0.005 0.000 1.431 305 N HN -0.260 nan 8.380 nan 0.000 0.479 306 P HA -0.035 nan 4.420 nan 0.000 0.233 306 P C -0.416 176.601 177.300 -0.472 0.000 1.167 306 P CA 0.967 63.436 63.100 -1.052 0.000 0.770 306 P CB 0.608 31.866 31.700 -0.738 0.000 0.837 307 R N 0.125 120.435 120.500 -0.317 0.000 2.686 307 R HA 0.459 4.799 4.340 0.000 0.000 0.283 307 R C -2.586 173.518 176.300 -0.327 0.000 0.978 307 R CA -2.252 53.667 56.100 -0.302 0.000 0.897 307 R CB 2.269 32.460 30.300 -0.181 0.000 1.192 307 R HN -0.055 nan 8.270 nan 0.000 0.457 308 P HA 0.065 nan 4.420 nan 0.000 0.274 308 P C -0.410 176.750 177.300 -0.234 0.000 1.256 308 P CA -0.336 62.551 63.100 -0.355 0.000 0.795 308 P CB 0.676 32.093 31.700 -0.472 0.000 1.038 309 T N -1.830 112.640 114.554 -0.141 0.000 2.788 309 T HA 0.235 4.585 4.350 0.000 0.000 0.280 309 T C 1.316 175.976 174.700 -0.067 0.000 0.984 309 T CA -0.367 61.683 62.100 -0.084 0.000 0.972 309 T CB 0.716 69.555 68.868 -0.050 0.000 1.039 309 T HN 0.209 nan 8.240 nan 0.000 0.530 310 R N 0.651 121.132 120.500 -0.033 0.000 2.075 310 R HA 0.087 4.427 4.340 0.000 0.000 0.232 310 R C 2.522 178.821 176.300 -0.003 0.000 1.126 310 R CA 1.973 58.067 56.100 -0.009 0.000 0.963 310 R CB -1.427 28.875 30.300 0.002 0.000 0.858 310 R HN 0.816 nan 8.270 nan 0.000 0.435 311 A N 0.330 123.145 122.820 -0.007 0.000 1.902 311 A HA -0.140 4.180 4.320 0.000 0.000 0.217 311 A C 2.039 179.621 177.584 -0.004 0.000 1.181 311 A CA 1.659 53.696 52.037 -0.000 0.000 0.623 311 A CB -0.513 18.486 19.000 -0.002 0.000 0.818 311 A HN 0.523 nan 8.150 nan 0.000 0.443 312 E N -0.471 119.716 120.200 -0.022 0.000 2.118 312 E HA -0.130 4.220 4.350 0.000 0.000 0.195 312 E C 1.981 178.569 176.600 -0.020 0.000 0.992 312 E CA 1.325 57.707 56.400 -0.029 0.000 0.804 312 E CB -0.211 29.453 29.700 -0.060 0.000 0.741 312 E HN 0.412 nan 8.360 nan 0.000 0.458 313 V N 0.515 120.420 119.914 -0.016 0.000 2.244 313 V HA -0.290 3.830 4.120 0.000 0.000 0.244 313 V C 2.399 178.513 176.094 0.033 0.000 1.042 313 V CA 1.893 64.204 62.300 0.018 0.000 1.006 313 V CB -0.775 31.075 31.823 0.044 0.000 0.641 313 V HN 0.330 nan 8.190 nan 0.000 0.446 314 S N 0.283 116.008 115.700 0.041 0.000 2.381 314 S HA -0.382 4.088 4.470 0.000 0.000 0.230 314 S C 1.895 176.530 174.600 0.058 0.000 1.052 314 S CA 2.689 60.927 58.200 0.063 0.000 1.068 314 S CB -0.690 62.543 63.200 0.056 0.000 0.918 314 S HN 0.743 nan 8.310 nan 0.000 0.448 315 D N -0.224 120.196 120.400 0.033 0.000 2.123 315 D HA -0.096 4.544 4.640 0.000 0.000 0.196 315 D C 1.877 178.183 176.300 0.010 0.000 0.992 315 D CA 1.615 55.629 54.000 0.024 0.000 0.833 315 D CB -0.244 40.563 40.800 0.011 0.000 0.954 315 D HN 0.359 nan 8.370 nan 0.000 0.455 316 V N 0.898 120.810 119.914 -0.004 0.000 2.237 316 V HA -0.216 3.904 4.120 0.000 0.000 0.245 316 V C 2.652 178.702 176.094 -0.073 0.000 1.046 316 V CA 1.815 64.098 62.300 -0.029 0.000 1.007 316 V CB -1.252 30.560 31.823 -0.018 0.000 0.638 316 V HN 0.361 nan 8.190 nan 0.000 0.445 317 A N 0.864 123.637 122.820 -0.079 0.000 1.881 317 A HA -0.345 3.975 4.320 0.000 0.000 0.219 317 A C 2.045 179.457 177.584 -0.286 0.000 1.215 317 A CA 2.593 54.504 52.037 -0.210 0.000 0.648 317 A CB -1.003 17.974 19.000 -0.038 0.000 0.832 317 A HN 0.633 nan 8.150 nan 0.000 0.455 318 N N 0.061 118.783 118.700 0.038 0.000 2.289 318 N HA -0.095 4.645 4.740 0.000 0.000 0.184 318 N C 1.776 177.339 175.510 0.088 0.000 1.016 318 N CA 1.307 54.480 53.050 0.206 0.000 0.872 318 N CB -0.473 38.138 38.487 0.207 0.000 0.973 318 N HN 0.547 nan 8.380 nan 0.000 0.433 319 A N 0.525 123.343 122.820 -0.002 0.000 2.019 319 A HA -0.039 4.281 4.320 0.000 0.000 0.219 319 A C 2.435 179.991 177.584 -0.048 0.000 1.164 319 A CA 0.930 52.959 52.037 -0.013 0.000 0.644 319 A CB -0.301 18.681 19.000 -0.029 0.000 0.805 319 A HN 0.108 nan 8.150 nan 0.000 0.449 320 V N -1.470 118.352 119.914 -0.154 0.000 2.446 320 V HA -0.112 4.008 4.120 0.000 0.000 0.244 320 V C 2.178 178.208 176.094 -0.107 0.000 1.039 320 V CA 1.426 63.603 62.300 -0.206 0.000 1.045 320 V CB -0.904 30.708 31.823 -0.353 0.000 0.681 320 V HN 0.526 nan 8.190 nan 0.000 0.459 321 F N 1.164 121.138 119.950 0.041 0.000 2.171 321 F HA -0.125 4.402 4.527 0.000 0.000 0.300 321 F C 2.199 178.085 175.800 0.143 0.000 1.090 321 F CA 1.362 59.414 58.000 0.087 0.000 1.293 321 F CB -1.261 37.785 39.000 0.075 0.000 1.013 321 F HN 0.230 nan 8.300 nan 0.000 0.486 322 N N -0.919 117.950 118.700 0.282 0.000 2.166 322 N HA -0.024 4.716 4.740 0.000 0.000 0.186 322 N C 1.463 177.128 175.510 0.259 0.000 1.019 322 N CA 0.990 54.169 53.050 0.214 0.000 0.856 322 N CB -0.182 38.382 38.487 0.129 0.000 0.993 322 N HN 0.392 nan 8.380 nan 0.000 0.426 323 G N -0.435 108.484 108.800 0.199 0.000 2.173 323 G HA2 -0.087 3.873 3.960 0.000 0.000 0.142 323 G HA3 -0.087 3.873 3.960 0.000 0.000 0.142 323 G C 0.027 174.956 174.900 0.047 0.000 1.019 323 G CA -0.122 45.090 45.100 0.186 0.000 0.699 323 G HN 0.481 nan 8.290 nan 0.000 0.495 324 A N 0.089 122.917 122.820 0.013 0.000 2.547 324 A HA 0.473 4.793 4.320 0.000 0.000 0.233 324 A C 1.093 178.651 177.584 -0.043 0.000 1.067 324 A CA 1.476 53.504 52.037 -0.016 0.000 0.763 324 A CB 0.194 19.177 19.000 -0.029 0.000 1.007 324 A HN 0.300 nan 8.150 nan 0.000 0.506 325 D N -0.452 119.927 120.400 -0.034 0.000 2.162 325 D HA 0.091 4.731 4.640 0.000 0.000 0.205 325 D C 0.097 176.371 176.300 -0.042 0.000 0.964 325 D CA 1.193 55.170 54.000 -0.038 0.000 0.847 325 D CB 0.102 40.892 40.800 -0.017 0.000 0.988 325 D HN 0.511 nan 8.370 nan 0.000 0.480 326 C N 0.139 119.416 119.300 -0.037 0.000 2.667 326 C HA 0.733 5.193 4.460 0.000 0.000 0.323 326 C C -0.396 174.570 174.990 -0.040 0.000 1.214 326 C CA -1.038 57.961 59.018 -0.032 0.000 1.721 326 C CB 1.575 29.305 27.740 -0.017 0.000 2.275 326 C HN 0.131 nan 8.230 nan 0.000 0.491 327 V N 0.825 120.721 119.914 -0.030 0.000 2.769 327 V HA 0.764 4.884 4.120 0.000 0.000 0.312 327 V C -0.651 175.437 176.094 -0.011 0.000 1.061 327 V CA -0.624 61.659 62.300 -0.028 0.000 0.931 327 V CB 1.674 33.478 31.823 -0.030 0.000 1.010 327 V HN 0.986 nan 8.190 nan 0.000 0.433 328 M N 3.947 123.540 119.600 -0.012 0.000 2.535 328 M HA 0.743 5.223 4.480 0.000 0.000 0.314 328 M C -2.070 174.238 176.300 0.014 0.000 1.153 328 M CA -0.748 54.557 55.300 0.008 0.000 0.924 328 M CB 2.188 34.784 32.600 -0.007 0.000 1.710 328 M HN 0.761 nan 8.290 nan 0.000 0.451 329 L N 2.568 123.810 121.223 0.031 0.000 2.341 329 L HA 0.525 4.865 4.340 0.000 0.000 0.278 329 L C -0.079 176.817 176.870 0.043 0.000 1.005 329 L CA -0.418 54.439 54.840 0.028 0.000 0.818 329 L CB 2.085 44.160 42.059 0.027 0.000 1.259 329 L HN 0.813 nan 8.230 nan 0.000 0.418 330 S N 1.299 117.021 115.700 0.037 0.000 3.224 330 S HA 0.142 4.612 4.470 0.000 0.000 0.171 330 S C 1.690 176.313 174.600 0.039 0.000 0.846 330 S CA 0.321 58.553 58.200 0.053 0.000 1.328 330 S CB -0.358 62.874 63.200 0.054 0.000 0.614 330 S HN 0.896 nan 8.310 nan 0.000 0.578 331 G N 1.092 109.908 108.800 0.027 0.000 2.581 331 G HA2 -0.251 3.709 3.960 0.000 0.000 0.223 331 G HA3 -0.251 3.709 3.960 0.000 0.000 0.223 331 G C 0.977 175.850 174.900 -0.046 0.000 1.094 331 G CA 1.304 46.403 45.100 -0.003 0.000 0.736 331 G HN 0.527 nan 8.290 nan 0.000 0.588 332 E N -0.191 119.986 120.200 -0.038 0.000 2.150 332 E HA -0.041 4.309 4.350 0.000 0.000 0.193 332 E C 2.761 179.343 176.600 -0.031 0.000 0.985 332 E CA 1.607 57.973 56.400 -0.056 0.000 0.814 332 E CB -0.175 29.508 29.700 -0.028 0.000 0.752 332 E HN 0.594 nan 8.360 nan 0.000 0.466 333 T N -3.167 111.386 114.554 -0.001 0.000 3.001 333 T HA 0.433 4.783 4.350 0.000 0.000 0.251 333 T C 1.779 176.492 174.700 0.022 0.000 1.040 333 T CA 0.219 62.329 62.100 0.016 0.000 0.985 333 T CB 0.351 69.240 68.868 0.035 0.000 1.011 333 T HN 0.103 nan 8.240 nan 0.000 0.509 334 A N 3.587 126.421 122.820 0.023 0.000 1.831 334 A HA 0.107 4.427 4.320 0.000 0.000 0.213 334 A C 2.156 179.749 177.584 0.015 0.000 1.223 334 A CA 1.273 53.333 52.037 0.039 0.000 0.604 334 A CB -0.336 18.695 19.000 0.052 0.000 0.878 334 A HN 0.638 nan 8.150 nan 0.000 0.450 335 K N -0.140 120.248 120.400 -0.019 0.000 2.373 335 K HA 0.297 4.617 4.320 0.000 0.000 0.202 335 K C 0.780 177.332 176.600 -0.079 0.000 1.025 335 K CA 0.261 56.531 56.287 -0.029 0.000 1.115 335 K CB -0.067 32.425 32.500 -0.014 0.000 0.858 335 K HN 0.302 nan 8.250 nan 0.000 0.525 336 G N 1.874 110.613 108.800 -0.103 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 0.013 174.833 174.900 -0.134 0.000 1.233 336 G CA -0.381 44.624 45.100 -0.157 0.000 0.847 336 G HN 0.289 nan 8.290 nan 0.000 0.588 337 K N -0.624 119.679 120.400 -0.161 0.000 2.374 337 K HA 0.182 4.502 4.320 0.000 0.000 0.202 337 K C -0.643 175.669 176.600 -0.480 0.000 1.040 337 K CA -0.075 56.058 56.287 -0.256 0.000 1.085 337 K CB 0.405 32.782 32.500 -0.205 0.000 0.873 337 K HN 0.497 nan 8.250 nan 0.000 0.539 338 Y N 0.290 120.567 120.300 -0.038 0.000 2.634 338 Y HA 0.226 4.776 4.550 0.000 0.000 0.300 338 Y C -2.165 173.729 175.900 -0.010 0.000 0.977 338 Y CA -1.769 56.324 58.100 -0.012 0.000 1.134 338 Y CB 1.396 39.852 38.460 -0.006 0.000 1.161 338 Y HN 0.033 nan 8.280 nan 0.000 0.623 339 P HA -0.136 nan 4.420 nan 0.000 0.215 339 P C 0.844 178.187 177.300 0.071 0.000 1.157 339 P CA 1.605 64.738 63.100 0.055 0.000 0.863 339 P CB 0.659 32.373 31.700 0.024 0.000 0.787 340 N N 0.524 119.270 118.700 0.075 0.000 2.025 340 N HA -0.157 4.583 4.740 0.000 0.000 0.194 340 N C 1.752 177.316 175.510 0.091 0.000 1.044 340 N CA 1.418 54.511 53.050 0.073 0.000 0.851 340 N CB -1.026 37.500 38.487 0.066 0.000 1.036 340 N HN 0.190 nan 8.380 nan 0.000 0.422 341 E N 0.460 120.736 120.200 0.128 0.000 2.130 341 E HA -0.111 4.239 4.350 0.000 0.000 0.196 341 E C 2.065 178.746 176.600 0.134 0.000 0.998 341 E CA 0.641 57.123 56.400 0.136 0.000 0.806 341 E CB -0.345 29.447 29.700 0.153 0.000 0.738 341 E HN 0.143 nan 8.360 nan 0.000 0.459 342 V N 0.202 120.183 119.914 0.112 0.000 2.255 342 V HA -0.274 3.846 4.120 0.000 0.000 0.247 342 V C 2.235 178.381 176.094 0.087 0.000 1.051 342 V CA 1.741 64.089 62.300 0.080 0.000 1.018 342 V CB -0.768 31.086 31.823 0.053 0.000 0.641 342 V HN 0.147 nan 8.190 nan 0.000 0.445 343 V N -0.473 119.485 119.914 0.073 0.000 2.358 343 V HA -0.293 3.827 4.120 0.000 0.000 0.246 343 V C 2.501 178.632 176.094 0.061 0.000 1.047 343 V CA 1.970 64.305 62.300 0.058 0.000 1.035 343 V CB -0.836 31.014 31.823 0.046 0.000 0.658 343 V HN 0.549 nan 8.190 nan 0.000 0.452 344 Q N -0.983 118.857 119.800 0.067 0.000 2.014 344 Q HA -0.272 4.068 4.340 0.000 0.000 0.207 344 Q C 2.279 178.303 176.000 0.039 0.000 0.993 344 Q CA 2.491 58.319 55.803 0.041 0.000 0.850 344 Q CB -0.378 28.383 28.738 0.039 0.000 0.916 344 Q HN 0.685 nan 8.270 nan 0.000 0.417 345 Y N 0.501 120.796 120.300 -0.009 0.000 2.256 345 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 345 Y C 2.337 178.224 175.900 -0.022 0.000 1.155 345 Y CA 1.723 59.813 58.100 -0.018 0.000 1.203 345 Y CB -0.083 38.362 38.460 -0.025 0.000 0.980 345 Y HN 0.151 nan 8.280 nan 0.000 0.530 346 M N -0.819 118.878 119.600 0.161 0.000 2.077 346 M HA -0.135 4.345 4.480 0.000 0.000 0.261 346 M C 2.388 178.702 176.300 0.025 0.000 1.070 346 M CA 1.896 57.245 55.300 0.082 0.000 1.125 346 M CB -0.356 32.274 32.600 0.049 0.000 1.339 346 M HN 0.210 nan 8.290 nan 0.000 0.409 347 A N 0.879 123.704 122.820 0.007 0.000 1.863 347 A HA -0.326 3.994 4.320 0.000 0.000 0.218 347 A C 2.158 179.716 177.584 -0.042 0.000 1.233 347 A CA 2.630 54.652 52.037 -0.025 0.000 0.655 347 A CB -1.273 17.714 19.000 -0.021 0.000 0.839 347 A HN 0.652 nan 8.150 nan 0.000 0.454 348 R N -0.383 120.084 120.500 -0.056 0.000 2.159 348 R HA -0.228 4.112 4.340 0.000 0.000 0.252 348 R C 2.024 178.287 176.300 -0.062 0.000 1.144 348 R CA 2.348 58.396 56.100 -0.087 0.000 0.961 348 R CB -0.579 29.609 30.300 -0.187 0.000 0.877 348 R HN 0.654 nan 8.270 nan 0.000 0.444 349 I N -0.365 120.192 120.570 -0.022 0.000 2.142 349 I HA -0.354 3.816 4.170 0.000 0.000 0.240 349 I C 2.529 178.604 176.117 -0.070 0.000 1.078 349 I CA 1.235 62.528 61.300 -0.011 0.000 1.343 349 I CB -0.409 37.612 38.000 0.034 0.000 1.046 349 I HN 0.348 nan 8.210 nan 0.000 0.405 350 C N 0.547 119.799 119.300 -0.081 0.000 2.411 350 C HA -0.148 4.312 4.460 0.000 0.000 0.279 350 C C 2.757 177.671 174.990 -0.126 0.000 1.288 350 C CA 0.455 59.397 59.018 -0.126 0.000 1.764 350 C CB -1.027 26.648 27.740 -0.110 0.000 1.974 350 C HN 0.498 nan 8.230 nan 0.000 0.498 351 L N 0.884 122.052 121.223 -0.092 0.000 2.056 351 L HA -0.142 4.198 4.340 0.000 0.000 0.207 351 L C 2.743 179.583 176.870 -0.049 0.000 1.078 351 L CA 2.047 56.843 54.840 -0.072 0.000 0.749 351 L CB -0.595 41.432 42.059 -0.053 0.000 0.901 351 L HN 0.333 nan 8.230 nan 0.000 0.433 352 E N 0.255 120.428 120.200 -0.046 0.000 2.015 352 E HA -0.184 4.166 4.350 0.000 0.000 0.191 352 E C 2.028 178.627 176.600 -0.003 0.000 0.991 352 E CA 1.778 58.170 56.400 -0.014 0.000 0.802 352 E CB -0.241 29.455 29.700 -0.006 0.000 0.759 352 E HN 0.420 nan 8.360 nan 0.000 0.447 353 A N 0.961 123.723 122.820 -0.096 0.000 1.873 353 A HA -0.313 4.007 4.320 0.000 0.000 0.218 353 A C 2.317 179.845 177.584 -0.094 0.000 1.193 353 A CA 2.214 54.099 52.037 -0.255 0.000 0.629 353 A CB -1.009 17.518 19.000 -0.788 0.000 0.826 353 A HN 0.486 nan 8.150 nan 0.000 0.447 354 Q N 0.331 120.053 119.800 -0.131 0.000 2.096 354 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 354 Q C 1.436 177.474 176.000 0.065 0.000 0.982 354 Q CA 1.842 57.620 55.803 -0.043 0.000 0.850 354 Q CB -0.250 28.433 28.738 -0.093 0.000 0.901 354 Q HN 0.706 nan 8.270 nan 0.000 0.422 355 S N -1.226 114.511 115.700 0.061 0.000 3.122 355 S HA 0.456 4.926 4.470 0.000 0.000 0.249 355 S C 0.329 175.020 174.600 0.152 0.000 1.334 355 S CA 0.157 58.416 58.200 0.097 0.000 1.251 355 S CB 0.694 63.933 63.200 0.065 0.000 1.034 355 S HN 0.418 nan 8.310 nan 0.000 0.478 356 A N 0.565 123.526 122.820 0.235 0.000 2.577 356 A HA 0.288 4.608 4.320 0.000 0.000 0.195 356 A C -0.075 177.769 177.584 0.433 0.000 1.407 356 A CA -0.410 51.809 52.037 0.303 0.000 1.056 356 A CB 0.167 19.302 19.000 0.225 0.000 1.165 356 A HN 0.561 nan 8.150 nan 0.000 0.472 357 L N 2.032 123.488 121.223 0.388 0.000 2.261 357 L HA 0.354 4.694 4.340 0.000 0.000 0.289 357 L C -0.417 176.582 176.870 0.215 0.000 1.059 357 L CA -0.193 54.872 54.840 0.376 0.000 0.816 357 L CB 0.456 42.712 42.059 0.328 0.000 1.191 357 L HN 0.342 nan 8.230 nan 0.000 0.431 358 N N 4.315 123.108 118.700 0.155 0.000 2.418 358 N HA -0.085 4.655 4.740 0.000 0.000 0.277 358 N C 0.930 176.515 175.510 0.126 0.000 1.317 358 N CA 0.324 53.313 53.050 -0.102 0.000 0.922 358 N CB 0.668 39.115 38.487 -0.065 0.000 1.194 358 N HN 0.559 nan 8.380 nan 0.000 0.485 359 E N 2.915 123.190 120.200 0.125 0.000 2.051 359 E HA -0.198 4.152 4.350 0.000 0.000 0.189 359 E C 1.042 177.836 176.600 0.323 0.000 0.979 359 E CA 0.889 57.434 56.400 0.242 0.000 0.803 359 E CB -0.319 29.546 29.700 0.274 0.000 0.761 359 E HN 0.764 nan 8.360 nan 0.000 0.451 360 Y N 1.630 121.995 120.300 0.109 0.000 2.274 360 Y HA -0.192 4.358 4.550 -0.000 0.000 0.290 360 Y C 2.168 178.114 175.900 0.077 0.000 1.145 360 Y CA 0.914 58.976 58.100 -0.064 0.000 1.203 360 Y CB -0.053 38.303 38.460 -0.174 0.000 0.984 360 Y HN -0.208 nan 8.280 nan 0.000 0.533 361 V N -0.494 119.504 119.914 0.140 0.000 2.626 361 V HA -0.262 3.858 4.120 0.000 0.000 0.252 361 V C 1.990 178.073 176.094 -0.019 0.000 1.067 361 V CA 1.749 64.071 62.300 0.037 0.000 1.081 361 V CB -0.797 31.078 31.823 0.087 0.000 0.686 361 V HN 0.361 nan 8.190 nan 0.000 0.468 362 F N -0.695 119.255 119.950 0.001 0.000 2.128 362 F HA -0.115 4.412 4.527 0.000 0.000 0.295 362 F C 2.110 177.907 175.800 -0.005 0.000 1.100 362 F CA 1.916 59.922 58.000 0.010 0.000 1.260 362 F CB -0.500 38.541 39.000 0.068 0.000 1.009 362 F HN 0.220 nan 8.300 nan 0.000 0.476 363 F N 0.843 120.830 119.950 0.062 0.000 2.126 363 F HA -0.247 4.280 4.527 0.000 0.000 0.299 363 F C 2.217 177.939 175.800 -0.130 0.000 1.096 363 F CA 1.951 59.945 58.000 -0.010 0.000 1.255 363 F CB -0.880 38.053 39.000 -0.110 0.000 0.997 363 F HN -0.033 nan 8.300 nan 0.000 0.479 364 N N -0.715 117.670 118.700 -0.525 0.000 2.173 364 N HA -0.147 4.593 4.740 0.000 0.000 0.184 364 N C 1.976 177.275 175.510 -0.350 0.000 1.025 364 N CA 1.147 53.854 53.050 -0.572 0.000 0.852 364 N CB -0.041 38.139 38.487 -0.512 0.000 0.998 364 N HN 0.218 nan 8.380 nan 0.000 0.427 365 S N 1.182 116.717 115.700 -0.274 0.000 2.380 365 S HA -0.156 4.314 4.470 0.000 0.000 0.229 365 S C 1.955 176.419 174.600 -0.227 0.000 1.043 365 S CA 1.110 59.164 58.200 -0.243 0.000 1.038 365 S CB -0.169 62.847 63.200 -0.308 0.000 0.872 365 S HN 0.281 nan 8.310 nan 0.000 0.456 366 I N 0.688 121.117 120.570 -0.236 0.000 2.277 366 I HA -0.087 4.083 4.170 0.000 0.000 0.243 366 I C 2.501 178.513 176.117 -0.175 0.000 1.094 366 I CA 0.934 62.098 61.300 -0.227 0.000 1.393 366 I CB -0.218 37.610 38.000 -0.287 0.000 1.078 366 I HN 0.152 nan 8.210 nan 0.000 0.417 367 K N 1.580 121.874 120.400 -0.176 0.000 2.009 367 K HA -0.209 4.111 4.320 0.000 0.000 0.210 367 K C 1.748 178.293 176.600 -0.092 0.000 1.049 367 K CA 1.599 57.846 56.287 -0.067 0.000 0.929 367 K CB -0.057 32.236 32.500 -0.343 0.000 0.714 367 K HN 0.198 nan 8.250 nan 0.000 0.440 368 K N 0.536 120.845 120.400 -0.152 0.000 2.616 368 K HA -0.028 4.292 4.320 0.000 0.000 0.192 368 K C 1.267 177.822 176.600 -0.074 0.000 1.031 368 K CA 0.286 56.509 56.287 -0.108 0.000 1.004 368 K CB 0.130 32.558 32.500 -0.120 0.000 0.810 368 K HN 0.204 nan 8.250 nan 0.000 0.497 369 L N 0.338 121.519 121.223 -0.069 0.000 2.966 369 L HA 0.091 4.431 4.340 0.000 0.000 0.262 369 L C -0.185 176.680 176.870 -0.008 0.000 1.165 369 L CA -0.155 54.657 54.840 -0.047 0.000 0.978 369 L CB 0.681 42.695 42.059 -0.075 0.000 1.337 369 L HN 0.054 nan 8.230 nan 0.000 0.563 370 Q N -0.062 119.747 119.800 0.015 0.000 2.259 370 Q HA 0.179 4.519 4.340 0.000 0.000 0.249 370 Q C -0.500 175.550 176.000 0.084 0.000 0.914 370 Q CA -0.333 55.508 55.803 0.063 0.000 0.904 370 Q CB 1.135 29.937 28.738 0.107 0.000 1.213 370 Q HN 0.059 nan 8.270 nan 0.000 0.428 371 H N 1.354 120.427 119.070 0.005 0.000 2.871 371 H HA 0.204 4.760 4.556 -0.000 0.000 0.355 371 H C -0.650 174.680 175.328 0.004 0.000 1.092 371 H CA 0.499 56.547 56.048 0.000 0.000 1.420 371 H CB 0.330 30.092 29.762 0.001 0.000 1.400 371 H HN 0.496 nan 8.280 nan 0.000 0.604 372 I N 6.575 126.794 120.570 -0.585 0.000 2.436 372 I HA 0.275 4.445 4.170 0.000 0.000 0.289 372 I C -2.161 173.551 176.117 -0.674 0.000 1.010 372 I CA -1.982 59.056 61.300 -0.435 0.000 1.098 372 I CB 2.017 39.885 38.000 -0.220 0.000 1.266 372 I HN 0.606 nan 8.210 nan 0.000 0.434 373 P HA 0.352 nan 4.420 nan 0.000 0.300 373 P C -0.825 176.416 177.300 -0.098 0.000 1.326 373 P CA -0.715 62.285 63.100 -0.168 0.000 0.844 373 P CB 1.081 32.725 31.700 -0.094 0.000 0.992 374 M N 0.913 120.476 119.600 -0.062 0.000 2.255 374 M HA 0.436 4.916 4.480 0.000 0.000 0.336 374 M C 0.256 176.553 176.300 -0.004 0.000 1.135 374 M CA -0.406 54.889 55.300 -0.009 0.000 1.145 374 M CB 0.828 33.434 32.600 0.010 0.000 1.473 374 M HN 0.333 nan 8.290 nan 0.000 0.462 375 S N 2.053 117.761 115.700 0.014 0.000 2.585 375 S HA 0.398 4.868 4.470 0.000 0.000 0.273 375 S C 1.197 175.794 174.600 -0.004 0.000 1.339 375 S CA -0.154 58.050 58.200 0.007 0.000 1.028 375 S CB 1.114 64.324 63.200 0.017 0.000 0.906 375 S HN 0.904 nan 8.310 nan 0.000 0.528 376 A N 2.526 125.339 122.820 -0.013 0.000 1.915 376 A HA -0.241 4.079 4.320 0.000 0.000 0.220 376 A C 1.956 179.521 177.584 -0.032 0.000 1.198 376 A CA 2.129 54.151 52.037 -0.024 0.000 0.647 376 A CB -1.299 17.685 19.000 -0.026 0.000 0.825 376 A HN 1.024 nan 8.150 nan 0.000 0.456 377 D N -0.708 119.676 120.400 -0.028 0.000 2.178 377 D HA -0.174 4.466 4.640 0.000 0.000 0.202 377 D C 1.694 177.984 176.300 -0.017 0.000 0.974 377 D CA 1.403 55.383 54.000 -0.034 0.000 0.841 377 D CB -0.499 40.282 40.800 -0.032 0.000 0.953 377 D HN 0.601 nan 8.370 nan 0.000 0.478 378 E N 1.554 121.756 120.200 0.004 0.000 2.031 378 E HA -0.117 4.233 4.350 0.000 0.000 0.193 378 E C 2.192 178.755 176.600 -0.063 0.000 0.994 378 E CA 1.764 58.177 56.400 0.022 0.000 0.800 378 E CB -0.350 29.386 29.700 0.061 0.000 0.752 378 E HN 0.277 nan 8.360 nan 0.000 0.447 379 A N 0.048 122.834 122.820 -0.058 0.000 1.898 379 A HA -0.117 4.203 4.320 0.000 0.000 0.216 379 A C 2.507 180.037 177.584 -0.091 0.000 1.181 379 A CA 1.401 53.388 52.037 -0.082 0.000 0.620 379 A CB -0.823 18.146 19.000 -0.052 0.000 0.819 379 A HN 0.238 nan 8.150 nan 0.000 0.442 380 V N -0.947 118.925 119.914 -0.070 0.000 2.469 380 V HA -0.320 3.800 4.120 0.000 0.000 0.251 380 V C 2.567 178.617 176.094 -0.073 0.000 1.064 380 V CA 2.203 64.465 62.300 -0.064 0.000 1.066 380 V CB -0.648 31.138 31.823 -0.061 0.000 0.667 380 V HN 0.746 nan 8.190 nan 0.000 0.461 381 C N -0.387 118.856 119.300 -0.094 0.000 2.500 381 C HA -0.056 4.404 4.460 0.000 0.000 0.279 381 C C 3.205 178.072 174.990 -0.206 0.000 1.288 381 C CA 1.059 60.018 59.018 -0.098 0.000 1.710 381 C CB -0.814 26.907 27.740 -0.032 0.000 2.052 381 C HN 0.766 nan 8.230 nan 0.000 0.488 382 S N 0.750 116.186 115.700 -0.439 0.000 2.368 382 S HA -0.160 4.310 4.470 0.000 0.000 0.225 382 S C 1.781 176.343 174.600 -0.063 0.000 1.030 382 S CA 2.107 59.992 58.200 -0.525 0.000 0.999 382 S CB -0.652 62.128 63.200 -0.701 0.000 0.844 382 S HN 0.542 nan 8.310 nan 0.000 0.459 383 S N 2.135 117.796 115.700 -0.065 0.000 2.368 383 S HA 0.125 4.595 4.470 0.000 0.000 0.224 383 S C 2.362 176.958 174.600 -0.005 0.000 1.029 383 S CA 0.949 59.150 58.200 0.001 0.000 0.988 383 S CB -0.923 62.265 63.200 -0.020 0.000 0.838 383 S HN 0.797 nan 8.310 nan 0.000 0.462 384 A N 1.379 124.178 122.820 -0.035 0.000 1.859 384 A HA -0.129 4.191 4.320 0.000 0.000 0.217 384 A C 2.333 179.882 177.584 -0.058 0.000 1.198 384 A CA 2.043 54.056 52.037 -0.040 0.000 0.629 384 A CB -1.169 17.809 19.000 -0.037 0.000 0.830 384 A HN 0.357 nan 8.150 nan 0.000 0.446 385 V N 1.187 121.063 119.914 -0.063 0.000 2.332 385 V HA -0.301 3.819 4.120 0.000 0.000 0.248 385 V C 2.465 178.420 176.094 -0.231 0.000 1.055 385 V CA 2.152 64.351 62.300 -0.169 0.000 1.038 385 V CB -1.148 30.585 31.823 -0.150 0.000 0.651 385 V HN 0.744 nan 8.190 nan 0.000 0.450 386 N N 0.232 118.893 118.700 -0.064 0.000 2.137 386 N HA -0.188 4.552 4.740 0.000 0.000 0.190 386 N C 1.939 177.489 175.510 0.066 0.000 1.017 386 N CA 1.894 55.004 53.050 0.099 0.000 0.859 386 N CB 0.031 38.683 38.487 0.274 0.000 1.002 386 N HN 0.509 nan 8.380 nan 0.000 0.428 387 S N 0.316 116.017 115.700 0.001 0.000 2.348 387 S HA -0.080 4.390 4.470 0.000 0.000 0.221 387 S C 2.170 176.731 174.600 -0.064 0.000 1.033 387 S CA 0.986 59.168 58.200 -0.030 0.000 1.010 387 S CB -0.429 62.739 63.200 -0.053 0.000 0.891 387 S HN 0.175 nan 8.310 nan 0.000 0.442 388 V N 0.644 120.483 119.914 -0.126 0.000 2.313 388 V HA -0.275 3.845 4.120 0.000 0.000 0.253 388 V C 1.965 177.895 176.094 -0.273 0.000 1.070 388 V CA 1.939 64.103 62.300 -0.226 0.000 1.057 388 V CB -0.874 30.732 31.823 -0.362 0.000 0.653 388 V HN 0.486 nan 8.190 nan 0.000 0.450 389 Y N 0.128 120.367 120.300 -0.102 0.000 2.269 389 Y HA -0.056 4.494 4.550 0.000 0.000 0.294 389 Y C 2.546 178.435 175.900 -0.018 0.000 1.120 389 Y CA 1.296 59.367 58.100 -0.047 0.000 1.159 389 Y CB -0.277 38.179 38.460 -0.006 0.000 1.024 389 Y HN 0.288 nan 8.280 nan 0.000 0.532 390 E N -0.794 119.485 120.200 0.131 0.000 2.204 390 E HA -0.142 4.208 4.350 0.000 0.000 0.194 390 E C 1.699 178.319 176.600 0.033 0.000 0.989 390 E CA 1.714 58.157 56.400 0.073 0.000 0.824 390 E CB -0.127 29.603 29.700 0.049 0.000 0.756 390 E HN 0.511 nan 8.360 nan 0.000 0.477 391 T N -2.371 112.189 114.554 0.010 0.000 3.040 391 T HA 0.171 4.521 4.350 0.000 0.000 0.250 391 T C 0.645 175.409 174.700 0.107 0.000 1.058 391 T CA -0.320 61.795 62.100 0.025 0.000 0.988 391 T CB 0.123 68.940 68.868 -0.086 0.000 0.993 391 T HN -0.033 nan 8.240 nan 0.000 0.519 392 K N 1.136 121.560 120.400 0.039 0.000 3.035 392 K HA -0.145 4.175 4.320 0.000 0.000 0.262 392 K C 0.320 176.933 176.600 0.022 0.000 1.024 392 K CA 0.095 56.390 56.287 0.013 0.000 0.748 392 K CB -2.019 30.502 32.500 0.034 0.000 1.247 392 K HN 0.735 nan 8.250 nan 0.000 0.482 393 A N 0.939 123.772 122.820 0.020 0.000 2.540 393 A HA 0.018 4.338 4.320 0.000 0.000 0.239 393 A C 1.031 178.591 177.584 -0.041 0.000 1.061 393 A CA 0.417 52.480 52.037 0.043 0.000 0.758 393 A CB 0.302 19.314 19.000 0.020 0.000 0.991 393 A HN 0.385 nan 8.150 nan 0.000 0.502 394 K N 0.366 120.753 120.400 -0.021 0.000 2.379 394 K HA 0.359 4.679 4.320 0.000 0.000 0.194 394 K C 0.292 176.839 176.600 -0.089 0.000 1.031 394 K CA 0.973 57.227 56.287 -0.055 0.000 1.037 394 K CB 0.247 32.730 32.500 -0.028 0.000 0.824 394 K HN 0.853 nan 8.250 nan 0.000 0.516 395 A N 0.334 123.117 122.820 -0.062 0.000 2.604 395 A HA 0.578 4.898 4.320 0.000 0.000 0.295 395 A C -1.370 176.189 177.584 -0.042 0.000 1.067 395 A CA -0.791 51.200 52.037 -0.078 0.000 0.683 395 A CB 1.169 20.172 19.000 0.005 0.000 1.281 395 A HN -0.011 nan 8.150 nan 0.000 0.407 396 M N 0.915 120.487 119.600 -0.047 0.000 2.578 396 M HA 0.603 5.083 4.480 0.000 0.000 0.321 396 M C -1.207 175.102 176.300 0.015 0.000 1.182 396 M CA -0.866 54.423 55.300 -0.019 0.000 0.965 396 M CB 2.106 34.687 32.600 -0.032 0.000 1.694 396 M HN 0.401 nan 8.290 nan 0.000 0.461 397 V N 2.878 122.803 119.914 0.019 0.000 2.447 397 V HA 0.370 4.490 4.120 0.000 0.000 0.292 397 V C -0.769 175.337 176.094 0.019 0.000 1.021 397 V CA -0.726 61.590 62.300 0.026 0.000 0.850 397 V CB 1.886 33.726 31.823 0.029 0.000 1.005 397 V HN 0.595 nan 8.190 nan 0.000 0.426 398 V N 6.144 126.070 119.914 0.020 0.000 2.370 398 V HA 0.432 4.552 4.120 0.000 0.000 0.283 398 V C 0.047 176.155 176.094 0.023 0.000 1.023 398 V CA -0.589 61.729 62.300 0.029 0.000 0.857 398 V CB 1.768 33.612 31.823 0.035 0.000 0.985 398 V HN 0.600 nan 8.190 nan 0.000 0.443 399 L N 4.198 125.443 121.223 0.038 0.000 2.295 399 L HA 0.478 4.818 4.340 0.000 0.000 0.288 399 L C 0.275 177.190 176.870 0.076 0.000 1.079 399 L CA 0.437 55.291 54.840 0.022 0.000 0.830 399 L CB 0.959 43.008 42.059 -0.018 0.000 1.200 399 L HN 0.683 nan 8.230 nan 0.000 0.438 400 S N 2.564 118.294 115.700 0.051 0.000 2.677 400 S HA 0.334 4.804 4.470 0.000 0.000 0.283 400 S C 0.549 175.182 174.600 0.055 0.000 1.159 400 S CA -0.671 57.568 58.200 0.066 0.000 1.001 400 S CB 1.369 64.603 63.200 0.057 0.000 1.032 400 S HN 0.672 nan 8.310 nan 0.000 0.487 401 N N 1.498 120.236 118.700 0.063 0.000 2.197 401 N HA -0.091 4.649 4.740 0.000 0.000 0.184 401 N C 1.705 177.250 175.510 0.060 0.000 1.030 401 N CA 1.587 54.673 53.050 0.060 0.000 0.851 401 N CB 0.054 38.579 38.487 0.063 0.000 1.003 401 N HN 0.752 nan 8.380 nan 0.000 0.430 402 T N -2.854 111.733 114.554 0.055 0.000 3.043 402 T HA 0.218 4.568 4.350 0.000 0.000 0.263 402 T C 1.480 176.208 174.700 0.046 0.000 1.094 402 T CA 0.902 63.030 62.100 0.048 0.000 1.127 402 T CB 0.425 69.318 68.868 0.042 0.000 0.905 402 T HN 0.334 nan 8.240 nan 0.000 0.490 403 G N 1.345 110.175 108.800 0.049 0.000 2.176 403 G HA2 -0.299 3.661 3.960 0.000 0.000 0.232 403 G HA3 -0.299 3.661 3.960 0.000 0.000 0.232 403 G C 0.856 175.785 174.900 0.047 0.000 0.986 403 G CA 0.484 45.613 45.100 0.048 0.000 0.643 403 G HN 0.539 nan 8.290 nan 0.000 0.522 404 R N 1.394 121.921 120.500 0.045 0.000 2.112 404 R HA -0.065 4.275 4.340 0.000 0.000 0.242 404 R C 2.793 179.123 176.300 0.050 0.000 1.137 404 R CA 2.887 59.014 56.100 0.045 0.000 0.944 404 R CB -0.719 29.604 30.300 0.039 0.000 0.857 404 R HN 0.442 nan 8.270 nan 0.000 0.435 405 S N -0.343 115.385 115.700 0.046 0.000 2.387 405 S HA -0.032 4.438 4.470 0.000 0.000 0.226 405 S C 1.902 176.536 174.600 0.057 0.000 1.026 405 S CA 0.878 59.105 58.200 0.045 0.000 0.972 405 S CB -0.257 62.960 63.200 0.029 0.000 0.814 405 S HN 0.547 nan 8.310 nan 0.000 0.477 406 A N 2.005 124.858 122.820 0.056 0.000 1.858 406 A HA -0.105 4.215 4.320 0.000 0.000 0.216 406 A C 2.103 179.729 177.584 0.070 0.000 1.190 406 A CA 1.437 53.509 52.037 0.059 0.000 0.617 406 A CB -0.567 18.463 19.000 0.050 0.000 0.827 406 A HN 0.383 nan 8.150 nan 0.000 0.443 407 R N -1.011 119.529 120.500 0.066 0.000 2.091 407 R HA -0.136 4.204 4.340 0.000 0.000 0.238 407 R C 1.987 178.339 176.300 0.086 0.000 1.136 407 R CA 1.706 57.846 56.100 0.067 0.000 0.959 407 R CB -0.369 29.964 30.300 0.056 0.000 0.856 407 R HN 0.479 nan 8.270 nan 0.000 0.437 408 L N 0.329 121.611 121.223 0.098 0.000 2.465 408 L HA -0.029 4.311 4.340 0.000 0.000 0.224 408 L C 1.559 178.559 176.870 0.218 0.000 1.145 408 L CA 1.022 55.949 54.840 0.144 0.000 0.834 408 L CB 0.324 42.456 42.059 0.122 0.000 0.944 408 L HN -0.058 nan 8.230 nan 0.000 0.451 409 V N -0.543 119.470 119.914 0.166 0.000 2.374 409 V HA -0.028 4.092 4.120 0.000 0.000 0.241 409 V C 2.685 178.907 176.094 0.214 0.000 1.034 409 V CA 1.165 63.578 62.300 0.188 0.000 1.037 409 V CB -0.691 31.194 31.823 0.103 0.000 0.682 409 V HN 0.498 nan 8.190 nan 0.000 0.463 410 A N 0.473 123.378 122.820 0.141 0.000 1.958 410 A HA -0.362 3.958 4.320 0.000 0.000 0.221 410 A C 2.251 179.908 177.584 0.122 0.000 1.178 410 A CA 2.593 54.698 52.037 0.113 0.000 0.642 410 A CB -0.674 18.373 19.000 0.077 0.000 0.816 410 A HN 0.595 nan 8.150 nan 0.000 0.453 411 K N -1.597 118.876 120.400 0.122 0.000 2.127 411 K HA -0.221 4.099 4.320 0.000 0.000 0.208 411 K C 1.274 177.852 176.600 -0.037 0.000 1.047 411 K CA 2.071 58.368 56.287 0.016 0.000 0.927 411 K CB -0.358 32.116 32.500 -0.044 0.000 0.716 411 K HN 0.589 nan 8.250 nan 0.000 0.450 412 Y N 0.817 121.234 120.300 0.195 0.000 2.466 412 Y HA 0.208 4.758 4.550 -0.000 0.000 0.272 412 Y C -0.221 175.902 175.900 0.372 0.000 1.169 412 Y CA -0.291 58.008 58.100 0.332 0.000 1.285 412 Y CB 0.520 39.227 38.460 0.411 0.000 1.078 412 Y HN -0.033 nan 8.280 nan 0.000 0.523 413 R N -0.365 120.321 120.500 0.311 0.000 2.992 413 R HA -0.144 4.196 4.340 0.000 0.000 0.263 413 R C -3.038 173.408 176.300 0.243 0.000 0.902 413 R CA 0.130 56.362 56.100 0.219 0.000 0.667 413 R CB -2.154 28.274 30.300 0.214 0.000 1.504 413 R HN 0.270 nan 8.270 nan 0.000 0.489 414 P HA 0.015 nan 4.420 nan 0.000 0.272 414 P C 0.355 177.603 177.300 -0.087 0.000 1.240 414 P CA -0.252 62.793 63.100 -0.092 0.000 0.791 414 P CB 0.458 32.056 31.700 -0.170 0.000 0.978 415 N N -0.291 118.229 118.700 -0.300 0.000 2.346 415 N HA 0.054 4.794 4.740 0.000 0.000 0.225 415 N C 0.006 175.427 175.510 -0.147 0.000 1.144 415 N CA -0.441 52.534 53.050 -0.126 0.000 0.837 415 N CB -1.326 37.121 38.487 -0.067 0.000 1.069 415 N HN 0.442 nan 8.380 nan 0.000 0.487 416 C N -2.751 116.447 119.300 -0.170 0.000 3.154 416 C HA 0.795 5.255 4.460 0.000 0.000 0.312 416 C C -2.993 171.871 174.990 -0.210 0.000 1.349 416 C CA -2.101 56.800 59.018 -0.196 0.000 1.518 416 C CB 1.723 29.337 27.740 -0.209 0.000 1.934 416 C HN 0.050 nan 8.230 nan 0.000 0.462 417 P HA 0.471 nan 4.420 nan 0.000 0.275 417 P C -0.843 176.306 177.300 -0.252 0.000 1.228 417 P CA 0.018 62.780 63.100 -0.565 0.000 0.786 417 P CB 0.357 31.115 31.700 -1.570 0.000 0.927 418 I N 1.528 122.054 120.570 -0.073 0.000 2.359 418 I HA 0.264 4.434 4.170 0.000 0.000 0.294 418 I C -0.245 175.901 176.117 0.050 0.000 0.987 418 I CA -0.881 60.421 61.300 0.002 0.000 1.225 418 I CB 1.536 39.561 38.000 0.043 0.000 1.366 418 I HN -0.053 nan 8.210 nan 0.000 0.466 419 V N 6.074 126.025 119.914 0.061 0.000 2.313 419 V HA 0.166 4.286 4.120 0.000 0.000 0.278 419 V C -0.102 175.993 176.094 0.002 0.000 1.017 419 V CA -0.574 61.764 62.300 0.063 0.000 0.823 419 V CB 1.324 33.241 31.823 0.158 0.000 1.010 419 V HN 0.886 nan 8.190 nan 0.000 0.443 420 C N 6.802 126.087 119.300 -0.024 0.000 2.452 420 C HA 0.728 5.188 4.460 0.000 0.000 0.379 420 C C 0.117 175.077 174.990 -0.050 0.000 1.275 420 C CA -0.090 58.917 59.018 -0.018 0.000 2.056 420 C CB 0.354 28.098 27.740 0.007 0.000 2.506 420 C HN 0.674 nan 8.230 nan 0.000 0.560 421 V N 6.514 126.408 119.914 -0.032 0.000 2.448 421 V HA 0.615 4.735 4.120 0.000 0.000 0.295 421 V C 0.112 176.194 176.094 -0.021 0.000 1.025 421 V CA -0.087 62.188 62.300 -0.041 0.000 0.859 421 V CB 1.935 33.716 31.823 -0.070 0.000 0.988 421 V HN 1.036 nan 8.190 nan 0.000 0.431 422 T N 1.305 115.864 114.554 0.009 0.000 2.912 422 T HA 0.299 4.649 4.350 0.000 0.000 0.299 422 T C 0.976 175.684 174.700 0.014 0.000 1.052 422 T CA 0.008 62.130 62.100 0.036 0.000 0.996 422 T CB 1.836 70.760 68.868 0.093 0.000 1.070 422 T HN 0.800 nan 8.240 nan 0.000 0.465 423 T N -0.441 114.121 114.554 0.013 0.000 2.985 423 T HA 0.065 4.415 4.350 0.000 0.000 0.266 423 T C 0.920 175.720 174.700 0.167 0.000 1.076 423 T CA 0.336 62.426 62.100 -0.017 0.000 1.135 423 T CB 0.049 68.930 68.868 0.022 0.000 0.890 423 T HN 0.359 nan 8.240 nan 0.000 0.480 424 R N 0.786 121.397 120.500 0.186 0.000 2.216 424 R HA 0.448 4.788 4.340 0.000 0.000 0.332 424 R C 1.038 177.492 176.300 0.257 0.000 1.056 424 R CA -0.460 55.768 56.100 0.213 0.000 0.901 424 R CB 0.517 30.887 30.300 0.116 0.000 1.039 424 R HN 0.150 nan 8.270 nan 0.000 0.456 425 L N 3.333 124.695 121.223 0.232 0.000 1.989 425 L HA -0.250 4.090 4.340 0.000 0.000 0.211 425 L C 2.115 178.983 176.870 -0.004 0.000 1.071 425 L CA 1.951 56.785 54.840 -0.010 0.000 0.749 425 L CB -0.363 41.531 42.059 -0.275 0.000 0.890 425 L HN 0.763 nan 8.230 nan 0.000 0.431 426 Q N -1.487 118.313 119.800 0.001 0.000 2.248 426 Q HA -0.228 4.112 4.340 0.000 0.000 0.208 426 Q C 1.793 177.803 176.000 0.017 0.000 0.984 426 Q CA 2.000 57.800 55.803 -0.004 0.000 0.875 426 Q CB -0.038 28.696 28.738 -0.007 0.000 0.910 426 Q HN 0.586 nan 8.270 nan 0.000 0.433 427 T N -0.412 114.169 114.554 0.046 0.000 2.821 427 T HA -0.153 4.197 4.350 0.000 0.000 0.267 427 T C 1.853 176.580 174.700 0.045 0.000 1.046 427 T CA 1.139 63.268 62.100 0.050 0.000 1.139 427 T CB -0.356 68.552 68.868 0.066 0.000 0.871 427 T HN 0.419 nan 8.240 nan 0.000 0.454 428 C N 1.515 120.846 119.300 0.052 0.000 2.436 428 C HA -0.051 4.409 4.460 0.000 0.000 0.277 428 C C 2.882 177.884 174.990 0.020 0.000 1.241 428 C CA 0.534 59.575 59.018 0.039 0.000 1.721 428 C CB -0.921 26.846 27.740 0.044 0.000 2.043 428 C HN 0.568 nan 8.230 nan 0.000 0.472 429 R N 0.368 120.870 120.500 0.004 0.000 2.083 429 R HA -0.178 4.162 4.340 0.000 0.000 0.237 429 R C 2.234 178.540 176.300 0.010 0.000 1.137 429 R CA 1.448 57.546 56.100 -0.002 0.000 0.951 429 R CB -0.507 29.779 30.300 -0.023 0.000 0.851 429 R HN 0.662 nan 8.270 nan 0.000 0.434 430 Q N 0.497 120.305 119.800 0.013 0.000 2.291 430 Q HA -0.054 4.286 4.340 0.000 0.000 0.206 430 Q C 1.878 177.900 176.000 0.035 0.000 0.976 430 Q CA 0.819 56.635 55.803 0.022 0.000 0.875 430 Q CB 0.065 28.815 28.738 0.020 0.000 0.927 430 Q HN 0.383 nan 8.270 nan 0.000 0.450 431 L N 0.482 121.727 121.223 0.036 0.000 2.599 431 L HA -0.033 4.307 4.340 0.000 0.000 0.230 431 L C 0.985 177.882 176.870 0.046 0.000 1.141 431 L CA -0.128 54.738 54.840 0.043 0.000 0.877 431 L CB -0.083 42.002 42.059 0.043 0.000 1.009 431 L HN 0.139 nan 8.230 nan 0.000 0.447 432 N N 0.819 119.545 118.700 0.043 0.000 2.609 432 N HA -0.090 4.650 4.740 0.000 0.000 0.190 432 N C 1.329 176.870 175.510 0.051 0.000 1.157 432 N CA 0.836 53.913 53.050 0.046 0.000 0.918 432 N CB -0.012 38.499 38.487 0.040 0.000 0.978 432 N HN 0.558 nan 8.380 nan 0.000 0.448 433 I N -4.361 116.241 120.570 0.054 0.000 4.081 433 I HA 0.285 4.455 4.170 0.000 0.000 0.333 433 I C -0.652 175.488 176.117 0.037 0.000 1.413 433 I CA -0.326 61.007 61.300 0.056 0.000 1.110 433 I CB 0.313 38.366 38.000 0.088 0.000 1.082 433 I HN -0.261 nan 8.210 nan 0.000 0.402 434 T N 1.890 116.466 114.554 0.036 0.000 2.779 434 T HA 0.299 4.649 4.350 0.000 0.000 0.280 434 T C -0.130 174.584 174.700 0.023 0.000 0.987 434 T CA -0.533 61.585 62.100 0.029 0.000 0.966 434 T CB 1.699 70.591 68.868 0.040 0.000 0.933 434 T HN 0.300 nan 8.240 nan 0.000 0.442 435 Q N 1.994 121.794 119.800 0.001 0.000 2.361 435 Q HA 0.225 4.565 4.340 0.000 0.000 0.276 435 Q C 0.879 176.887 176.000 0.014 0.000 1.022 435 Q CA 1.007 56.797 55.803 -0.022 0.000 0.898 435 Q CB 0.072 28.771 28.738 -0.064 0.000 1.246 435 Q HN 1.267 nan 8.270 nan 0.000 0.410 436 G N 1.953 110.766 108.800 0.022 0.000 2.221 436 G HA2 -0.185 3.775 3.960 0.000 0.000 0.265 436 G HA3 -0.185 3.775 3.960 0.000 0.000 0.265 436 G C -0.473 174.559 174.900 0.220 0.000 1.041 436 G CA 0.190 45.383 45.100 0.155 0.000 0.807 436 G HN 0.628 nan 8.290 nan 0.000 0.502 437 V N -0.652 119.376 119.914 0.190 0.000 2.789 437 V HA 0.737 4.857 4.120 0.000 0.000 0.311 437 V C -0.080 176.130 176.094 0.193 0.000 1.073 437 V CA -0.805 61.590 62.300 0.159 0.000 0.921 437 V CB 2.176 34.054 31.823 0.093 0.000 1.009 437 V HN 0.394 nan 8.190 nan 0.000 0.426 438 E N 1.244 121.544 120.200 0.165 0.000 2.317 438 E HA 0.653 5.003 4.350 0.000 0.000 0.270 438 E C -1.299 175.260 176.600 -0.068 0.000 0.885 438 E CA -0.533 55.937 56.400 0.115 0.000 0.760 438 E CB 2.429 32.299 29.700 0.284 0.000 1.227 438 E HN 0.657 nan 8.360 nan 0.000 0.434 439 S N 0.939 116.569 115.700 -0.118 0.000 2.509 439 S HA 0.532 5.002 4.470 0.000 0.000 0.297 439 S C -0.742 173.690 174.600 -0.280 0.000 1.118 439 S CA -0.758 57.360 58.200 -0.137 0.000 1.074 439 S CB 1.452 64.637 63.200 -0.025 0.000 1.038 439 S HN 0.235 nan 8.310 nan 0.000 0.498 440 V N 3.363 123.137 119.914 -0.233 0.000 2.487 440 V HA 0.419 4.539 4.120 0.000 0.000 0.298 440 V C -0.749 175.367 176.094 0.038 0.000 1.028 440 V CA -0.801 61.397 62.300 -0.169 0.000 0.860 440 V CB 1.158 32.851 31.823 -0.216 0.000 0.991 440 V HN 0.852 nan 8.190 nan 0.000 0.427 441 F N 5.873 125.804 119.950 -0.032 0.000 2.420 441 F HA 0.568 5.095 4.527 -0.000 0.000 0.352 441 F C -0.678 175.162 175.800 0.066 0.000 1.108 441 F CA -0.874 57.134 58.000 0.014 0.000 1.162 441 F CB 0.684 39.676 39.000 -0.012 0.000 1.118 441 F HN 0.449 nan 8.300 nan 0.000 0.510 442 F N 6.622 126.088 119.950 -0.806 0.000 2.347 442 F HA 0.264 4.791 4.527 0.000 0.000 0.366 442 F C -0.298 174.895 175.800 -1.012 0.000 1.107 442 F CA -0.887 56.702 58.000 -0.685 0.000 1.058 442 F CB 0.237 39.020 39.000 -0.361 0.000 1.236 442 F HN 0.410 nan 8.300 nan 0.000 0.456 443 D N 4.908 124.574 120.400 -1.223 0.000 2.342 443 D HA 0.198 4.838 4.640 0.000 0.000 0.260 443 D C 0.987 176.964 176.300 -0.538 0.000 1.278 443 D CA 0.397 53.937 54.000 -0.767 0.000 0.910 443 D CB 1.411 42.029 40.800 -0.303 0.000 1.079 443 D HN 0.664 nan 8.370 nan 0.000 0.496 444 A N 3.532 126.199 122.820 -0.254 0.000 2.172 444 A HA -0.126 4.194 4.320 0.000 0.000 0.216 444 A C 1.612 179.108 177.584 -0.145 0.000 1.154 444 A CA 0.963 52.926 52.037 -0.123 0.000 0.701 444 A CB 0.048 19.039 19.000 -0.016 0.000 0.789 444 A HN 0.499 nan 8.150 nan 0.000 0.465 445 D N -1.237 119.087 120.400 -0.127 0.000 2.277 445 D HA 0.069 4.709 4.640 0.000 0.000 0.209 445 D C 2.060 178.278 176.300 -0.137 0.000 0.970 445 D CA 0.911 54.858 54.000 -0.088 0.000 0.874 445 D CB 0.174 40.963 40.800 -0.018 0.000 0.982 445 D HN 0.377 nan 8.370 nan 0.000 0.504 446 K N -0.415 119.873 120.400 -0.188 0.000 2.240 446 K HA 0.262 4.582 4.320 0.000 0.000 0.202 446 K C 0.662 177.101 176.600 -0.268 0.000 1.053 446 K CA 0.223 56.394 56.287 -0.193 0.000 0.973 446 K CB 0.528 32.935 32.500 -0.155 0.000 0.924 446 K HN 0.023 nan 8.250 nan 0.000 0.477 447 L N 1.898 122.881 121.223 -0.400 0.000 2.998 447 L HA 0.228 4.568 4.340 0.000 0.000 0.234 447 L C 0.466 177.094 176.870 -0.402 0.000 1.350 447 L CA -0.527 54.039 54.840 -0.456 0.000 1.202 447 L CB -0.288 41.338 42.059 -0.721 0.000 1.583 447 L HN 0.306 nan 8.230 nan 0.000 0.456 448 G N 0.108 108.674 108.800 -0.391 0.000 2.801 448 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 448 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 448 G C 0.519 175.107 174.900 -0.520 0.000 1.385 448 G CA 0.076 44.861 45.100 -0.525 0.000 0.894 448 G HN 0.504 nan 8.290 nan 0.000 0.562 449 H N 0.351 119.161 119.070 -0.433 0.000 2.448 449 H HA 0.112 4.668 4.556 -0.000 0.000 0.292 449 H C 1.454 176.361 175.328 -0.703 0.000 1.035 449 H CA 1.109 56.723 56.048 -0.725 0.000 1.349 449 H CB 0.081 28.958 29.762 -1.475 0.000 1.425 449 H HN 0.858 nan 8.280 nan 0.000 0.539 450 D N -0.525 119.571 120.400 -0.507 0.000 2.990 450 D HA -0.170 4.470 4.640 0.000 0.000 0.245 450 D C 0.172 176.338 176.300 -0.224 0.000 1.120 450 D CA 0.281 54.115 54.000 -0.277 0.000 0.838 450 D CB -1.486 39.179 40.800 -0.225 0.000 1.000 450 D HN 0.400 nan 8.370 nan 0.000 0.420 451 W N 1.274 122.611 121.300 0.062 0.000 2.363 451 W HA 0.083 4.743 4.660 -0.000 0.000 0.296 451 W C 2.599 179.107 176.519 -0.018 0.000 1.212 451 W CA 0.292 57.650 57.345 0.021 0.000 1.260 451 W CB -0.112 29.368 29.460 0.033 0.000 1.131 451 W HN 0.504 nan 8.180 nan 0.000 0.530 452 G N -0.137 108.783 108.800 0.200 0.000 3.026 452 G HA2 -0.027 3.933 3.960 0.000 0.000 0.208 452 G HA3 -0.027 3.933 3.960 0.000 0.000 0.208 452 G C 0.794 175.694 174.900 0.000 0.000 1.169 452 G CA 0.215 45.369 45.100 0.090 0.000 0.788 452 G HN 0.254 nan 8.290 nan 0.000 0.533 453 K N -0.243 120.131 120.400 -0.043 0.000 3.445 453 K HA -0.288 4.032 4.320 0.000 0.000 0.316 453 K C 1.883 178.398 176.600 -0.143 0.000 1.278 453 K CA 1.456 57.657 56.287 -0.144 0.000 0.976 453 K CB -0.877 31.518 32.500 -0.175 0.000 1.238 453 K HN 0.676 nan 8.250 nan 0.000 0.430 454 E N 1.101 121.243 120.200 -0.096 0.000 2.051 454 E HA -0.222 4.128 4.350 0.000 0.000 0.192 454 E C 1.441 177.940 176.600 -0.168 0.000 0.991 454 E CA 1.893 58.215 56.400 -0.130 0.000 0.799 454 E CB -0.394 29.220 29.700 -0.144 0.000 0.748 454 E HN 0.655 nan 8.360 nan 0.000 0.449 455 H N 0.812 119.811 119.070 -0.119 0.000 2.319 455 H HA 0.013 4.569 4.556 0.000 0.000 0.299 455 H C 2.431 177.639 175.328 -0.201 0.000 1.092 455 H CA 2.255 58.249 56.048 -0.090 0.000 1.302 455 H CB -0.073 29.687 29.762 -0.003 0.000 1.373 455 H HN 0.098 nan 8.280 nan 0.000 0.497 456 R N -0.116 120.163 120.500 -0.370 0.000 2.120 456 R HA -0.094 4.246 4.340 0.000 0.000 0.234 456 R C 2.193 178.367 176.300 -0.210 0.000 1.123 456 R CA 1.008 56.787 56.100 -0.535 0.000 0.975 456 R CB -0.154 29.734 30.300 -0.687 0.000 0.866 456 R HN 0.175 nan 8.270 nan 0.000 0.446 457 V N 0.567 120.394 119.914 -0.145 0.000 2.379 457 V HA -0.208 3.912 4.120 0.000 0.000 0.245 457 V C 2.360 178.437 176.094 -0.029 0.000 1.044 457 V CA 1.813 64.069 62.300 -0.073 0.000 1.036 457 V CB -0.468 31.317 31.823 -0.063 0.000 0.664 457 V HN 0.408 nan 8.190 nan 0.000 0.453 458 A N 0.239 123.041 122.820 -0.029 0.000 1.873 458 A HA -0.262 4.058 4.320 0.000 0.000 0.218 458 A C 2.444 180.058 177.584 0.049 0.000 1.193 458 A CA 2.587 54.628 52.037 0.006 0.000 0.629 458 A CB -1.071 17.930 19.000 0.003 0.000 0.826 458 A HN 0.620 nan 8.150 nan 0.000 0.447 459 A N -0.719 122.147 122.820 0.076 0.000 1.940 459 A HA 0.073 4.393 4.320 0.000 0.000 0.219 459 A C 2.421 180.072 177.584 0.112 0.000 1.176 459 A CA 2.164 54.274 52.037 0.122 0.000 0.631 459 A CB -1.494 17.625 19.000 0.197 0.000 0.814 459 A HN 0.830 nan 8.150 nan 0.000 0.446 460 G N -0.456 108.381 108.800 0.061 0.000 2.511 460 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 460 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 460 G C 1.523 176.499 174.900 0.127 0.000 1.218 460 G CA 1.403 46.546 45.100 0.071 0.000 0.788 460 G HN 0.344 nan 8.290 nan 0.000 0.560 461 V N 0.793 120.756 119.914 0.082 0.000 2.407 461 V HA -0.131 3.989 4.120 0.000 0.000 0.248 461 V C 2.882 179.020 176.094 0.074 0.000 1.055 461 V CA 2.032 64.377 62.300 0.075 0.000 1.049 461 V CB -0.357 31.490 31.823 0.041 0.000 0.662 461 V HN 0.268 nan 8.190 nan 0.000 0.455 462 E N -0.394 119.853 120.200 0.079 0.000 2.058 462 E HA -0.223 4.127 4.350 0.000 0.000 0.194 462 E C 1.933 178.568 176.600 0.057 0.000 0.997 462 E CA 1.423 57.858 56.400 0.058 0.000 0.801 462 E CB -0.522 29.220 29.700 0.070 0.000 0.746 462 E HN 0.612 nan 8.360 nan 0.000 0.450 463 F N 1.493 121.431 119.950 -0.020 0.000 2.026 463 F HA -0.270 4.257 4.527 -0.000 0.000 0.296 463 F C 2.261 177.992 175.800 -0.115 0.000 1.133 463 F CA 1.913 59.886 58.000 -0.044 0.000 1.188 463 F CB -0.735 38.265 39.000 0.001 0.000 0.968 463 F HN 0.025 nan 8.300 nan 0.000 0.476 464 A N 0.333 123.218 122.820 0.108 0.000 1.882 464 A HA -0.381 3.939 4.320 0.000 0.000 0.220 464 A C 2.332 179.788 177.584 -0.213 0.000 1.253 464 A CA 2.605 54.642 52.037 0.000 0.000 0.664 464 A CB -1.302 17.795 19.000 0.162 0.000 0.838 464 A HN 0.519 nan 8.150 nan 0.000 0.460 465 K N -0.501 119.834 120.400 -0.108 0.000 2.020 465 K HA -0.190 4.130 4.320 0.000 0.000 0.212 465 K C 2.390 178.866 176.600 -0.206 0.000 1.050 465 K CA 1.961 58.178 56.287 -0.117 0.000 0.929 465 K CB -0.245 32.218 32.500 -0.060 0.000 0.714 465 K HN 0.706 nan 8.250 nan 0.000 0.443 466 S N 0.192 115.741 115.700 -0.253 0.000 2.481 466 S HA -0.011 4.459 4.470 0.000 0.000 0.231 466 S C 1.388 175.747 174.600 -0.401 0.000 0.996 466 S CA 0.719 58.756 58.200 -0.272 0.000 0.942 466 S CB 0.090 63.156 63.200 -0.222 0.000 0.768 466 S HN 0.125 nan 8.310 nan 0.000 0.520 467 K N 0.902 120.911 120.400 -0.651 0.000 2.404 467 K HA 0.227 4.547 4.320 0.000 0.000 0.194 467 K C 1.233 177.467 176.600 -0.610 0.000 1.023 467 K CA 0.548 56.338 56.287 -0.828 0.000 1.094 467 K CB -0.312 31.241 32.500 -1.580 0.000 0.841 467 K HN 0.587 nan 8.250 nan 0.000 0.523 468 G N 1.660 110.235 108.800 -0.375 0.000 2.198 468 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 468 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 468 G C 0.433 175.333 174.900 0.000 0.000 1.025 468 G CA 0.412 45.419 45.100 -0.154 0.000 0.769 468 G HN 0.208 nan 8.290 nan 0.000 0.507 469 Y N -0.626 119.605 120.300 -0.116 0.000 2.205 469 Y HA 0.332 4.882 4.550 0.000 0.000 0.292 469 Y C 1.911 177.762 175.900 -0.083 0.000 1.119 469 Y CA 0.360 58.393 58.100 -0.111 0.000 1.117 469 Y CB -0.648 37.725 38.460 -0.146 0.000 1.037 469 Y HN 0.676 nan 8.280 nan 0.000 0.510 470 V N -0.697 119.278 119.914 0.101 0.000 2.667 470 V HA 0.592 4.712 4.120 0.000 0.000 0.308 470 V C -0.636 175.452 176.094 -0.009 0.000 1.048 470 V CA -1.081 61.240 62.300 0.034 0.000 0.928 470 V CB 1.991 33.837 31.823 0.040 0.000 1.004 470 V HN 0.158 nan 8.190 nan 0.000 0.444 471 Q N 0.872 120.657 119.800 -0.024 0.000 2.378 471 Q HA 0.450 4.790 4.340 0.000 0.000 0.276 471 Q C -0.500 175.474 176.000 -0.043 0.000 1.083 471 Q CA -0.929 54.852 55.803 -0.037 0.000 0.856 471 Q CB 2.095 30.809 28.738 -0.040 0.000 1.383 471 Q HN 0.839 nan 8.270 nan 0.000 0.458 472 T N 1.282 115.811 114.554 -0.041 0.000 2.708 472 T HA 0.193 4.543 4.350 0.000 0.000 0.257 472 T C 0.806 175.468 174.700 -0.063 0.000 1.002 472 T CA 1.061 63.135 62.100 -0.043 0.000 1.269 472 T CB -0.500 68.347 68.868 -0.035 0.000 0.966 472 T HN 0.927 nan 8.240 nan 0.000 0.534 473 G N 3.595 112.344 108.800 -0.086 0.000 3.465 473 G HA2 -0.137 3.823 3.960 0.000 0.000 0.196 473 G HA3 -0.137 3.823 3.960 0.000 0.000 0.196 473 G C -0.317 174.440 174.900 -0.238 0.000 1.170 473 G CA -0.752 44.264 45.100 -0.140 0.000 0.887 473 G HN 0.584 nan 8.290 nan 0.000 0.444 474 D N 0.777 121.069 120.400 -0.179 0.000 2.357 474 D HA 0.497 5.137 4.640 0.000 0.000 0.242 474 D C -0.172 176.021 176.300 -0.179 0.000 1.153 474 D CA 0.223 54.101 54.000 -0.204 0.000 0.918 474 D CB 0.421 41.169 40.800 -0.086 0.000 1.181 474 D HN 0.195 nan 8.370 nan 0.000 0.435 475 Y N -0.232 120.055 120.300 -0.022 0.000 2.320 475 Y HA 0.317 4.867 4.550 -0.000 0.000 0.324 475 Y C 0.498 176.380 175.900 -0.030 0.000 1.190 475 Y CA -1.024 57.061 58.100 -0.025 0.000 1.215 475 Y CB 1.245 39.688 38.460 -0.029 0.000 1.221 475 Y HN 0.261 nan 8.280 nan 0.000 0.486 476 C N 3.748 123.145 119.300 0.161 0.000 2.431 476 C HA 0.743 5.203 4.460 0.000 0.000 0.321 476 C C -0.977 174.036 174.990 0.038 0.000 1.202 476 C CA -0.724 58.337 59.018 0.071 0.000 1.398 476 C CB -0.350 27.424 27.740 0.058 0.000 2.047 476 C HN 0.606 nan 8.230 nan 0.000 0.465 477 V N 7.078 126.995 119.914 0.005 0.000 2.385 477 V HA 0.350 4.470 4.120 0.000 0.000 0.269 477 V C 0.305 176.397 176.094 -0.005 0.000 1.043 477 V CA -0.118 62.173 62.300 -0.015 0.000 0.906 477 V CB 1.194 32.992 31.823 -0.043 0.000 0.995 477 V HN 0.738 nan 8.190 nan 0.000 0.467 478 V N 6.804 126.718 119.914 -0.000 0.000 2.472 478 V HA 0.564 4.684 4.120 0.000 0.000 0.290 478 V C -0.142 175.960 176.094 0.014 0.000 1.037 478 V CA -0.448 61.857 62.300 0.008 0.000 0.908 478 V CB 1.778 33.605 31.823 0.007 0.000 0.985 478 V HN 0.710 nan 8.190 nan 0.000 0.454 479 I N 5.058 125.646 120.570 0.029 0.000 2.680 479 I HA 0.494 4.664 4.170 0.000 0.000 0.291 479 I C -1.897 174.274 176.117 0.090 0.000 1.244 479 I CA -0.423 60.900 61.300 0.040 0.000 1.042 479 I CB 2.163 40.169 38.000 0.011 0.000 1.277 479 I HN 0.963 nan 8.210 nan 0.000 0.423 480 H N 7.033 126.098 119.070 -0.009 0.000 2.823 480 H HA 0.868 5.424 4.556 0.000 0.000 0.332 480 H C -1.599 173.729 175.328 0.001 0.000 0.980 480 H CA -0.119 55.926 56.048 -0.006 0.000 1.286 480 H CB 1.605 31.361 29.762 -0.010 0.000 1.541 480 H HN 0.745 nan 8.280 nan 0.000 0.521 481 A N 4.131 126.744 122.820 -0.344 0.000 2.350 481 A HA 0.673 4.993 4.320 0.000 0.000 0.318 481 A C -0.517 176.894 177.584 -0.290 0.000 1.132 481 A CA 0.111 51.955 52.037 -0.322 0.000 0.811 481 A CB 0.922 19.848 19.000 -0.125 0.000 1.313 481 A HN 1.111 nan 8.150 nan 0.000 0.454 490 N N 0.191 118.719 118.700 -0.286 0.000 2.573 490 N HA -0.155 4.585 4.740 0.000 0.000 0.280 490 N C -0.428 175.040 175.510 -0.070 0.000 1.187 490 N CA 1.631 54.586 53.050 -0.158 0.000 0.717 490 N CB -0.732 37.703 38.487 -0.087 0.000 0.899 490 N HN 0.888 nan 8.380 nan 0.000 0.546 491 Q N 0.563 120.335 119.800 -0.046 0.000 2.285 491 Q HA 0.451 4.791 4.340 0.000 0.000 0.269 491 Q C -1.358 174.661 176.000 0.032 0.000 1.030 491 Q CA -0.392 55.434 55.803 0.039 0.000 0.788 491 Q CB 1.612 30.437 28.738 0.144 0.000 1.266 491 Q HN 0.302 nan 8.270 nan 0.000 0.438 492 T N 3.658 118.219 114.554 0.011 0.000 2.861 492 T HA 0.605 4.955 4.350 0.000 0.000 0.287 492 T C -0.769 173.929 174.700 -0.003 0.000 1.003 492 T CA -0.641 61.460 62.100 0.001 0.000 0.977 492 T CB 1.264 70.122 68.868 -0.016 0.000 0.996 492 T HN 0.460 nan 8.240 nan 0.000 0.448 493 R N 1.762 122.259 120.500 -0.005 0.000 2.686 493 R HA 0.641 4.981 4.340 0.000 0.000 0.286 493 R C -0.901 175.385 176.300 -0.024 0.000 0.969 493 R CA -0.848 55.245 56.100 -0.013 0.000 0.898 493 R CB 2.058 32.356 30.300 -0.004 0.000 1.183 493 R HN 0.545 nan 8.270 nan 0.000 0.456 494 I N 4.113 124.658 120.570 -0.041 0.000 2.355 494 I HA 0.308 4.478 4.170 0.000 0.000 0.288 494 I C -0.401 175.705 176.117 -0.018 0.000 0.999 494 I CA -0.556 60.709 61.300 -0.058 0.000 1.163 494 I CB 1.240 39.151 38.000 -0.149 0.000 1.316 494 I HN 0.309 nan 8.210 nan 0.000 0.454 495 L N 6.593 127.837 121.223 0.034 0.000 2.295 495 L HA 0.452 4.792 4.340 0.000 0.000 0.285 495 L C -0.265 176.707 176.870 0.170 0.000 1.035 495 L CA -0.746 54.137 54.840 0.071 0.000 0.806 495 L CB 1.989 44.077 42.059 0.049 0.000 1.214 495 L HN 0.508 nan 8.230 nan 0.000 0.426 496 L N 4.480 125.811 121.223 0.180 0.000 2.295 496 L HA 0.246 4.586 4.340 0.000 0.000 0.288 496 L C -0.146 176.765 176.870 0.068 0.000 1.079 496 L CA -0.434 54.520 54.840 0.190 0.000 0.830 496 L CB 0.929 43.093 42.059 0.176 0.000 1.200 496 L HN 0.299 nan 8.230 nan 0.000 0.438 497 V N 5.915 125.852 119.914 0.038 0.000 2.539 497 V HA -0.058 4.062 4.120 0.000 0.000 0.300 497 V C 0.853 176.944 176.094 -0.006 0.000 1.019 497 V CA 0.257 62.563 62.300 0.011 0.000 1.160 497 V CB -0.307 31.516 31.823 -0.000 0.000 0.901 497 V HN 0.757 nan 8.190 nan 0.000 0.481 498 E N 0.000 120.199 120.200 -0.002 0.000 2.725 498 E HA 0.000 4.350 4.350 0.000 0.000 0.291 498 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 498 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440