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 2fyu_1_A DATA FIRST_RESID 1 DATA SEQUENCE TATYAQALQS VPETQVSQLD NGLRVASEQS SQPTCTVGVW IDAGSRYESE DATA SEQUENCE KNNGAGYFVE HLAFKGTKNR PGNALEKEVE SMGAHLNAYS TREHTAYYIK DATA SEQUENCE ALSKDLPKAV ELLADIVQNC SLEDSQIEKE RDVILQELQE NDTSMRDVVF DATA SEQUENCE NYLHATAFQG TPLAQSVEGP SENVRKLSRA DLTEYLSRHY KAPRMVLAAA DATA SEQUENCE GGLEHRQLLD LAQKHFSGLS GTYDEDAVPT LSPCRFTGSQ ICHREDGLPL DATA SEQUENCE AHVAIAVEGP GWAHPDNVAL QVANAIIGHY DCTYGGGAHL SSPLASIAAT DATA SEQUENCE NKLCQSFQTF NICYADTGLL GAHFVCDHMS IDDMMFVLQG QWMRLCTSAT DATA SEQUENCE ESEVLRGKNL LRNALVSHLD GTTPVCEDIG RSLLTYGRRI PLAEWESRIA DATA SEQUENCE EVDARVVREV CSKYFYDQCP AVAGFGPIEQ LPDYNRIRSG MFWLRF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.711 174.700 0.019 0.000 1.109 1 T CA 0.000 62.109 62.100 0.015 0.000 1.349 1 T CB 0.000 68.878 68.868 0.016 0.000 0.612 2 A N 2.641 125.472 122.820 0.020 0.000 2.483 2 A HA 0.597 4.917 4.320 -0.000 0.000 0.238 2 A C 1.035 178.641 177.584 0.037 0.000 1.070 2 A CA 0.040 52.090 52.037 0.022 0.000 0.770 2 A CB -0.214 18.795 19.000 0.016 0.000 1.008 2 A HN 1.100 nan 8.150 nan 0.000 0.497 3 T N -0.371 114.206 114.554 0.039 0.000 2.828 3 T HA 0.227 4.577 4.350 -0.000 0.000 0.290 3 T C 0.872 175.629 174.700 0.097 0.000 1.019 3 T CA 0.403 62.545 62.100 0.071 0.000 1.031 3 T CB 0.245 69.150 68.868 0.062 0.000 1.001 3 T HN 0.676 nan 8.240 nan 0.000 0.531 4 Y N 1.879 122.186 120.300 0.012 0.000 2.102 4 Y HA -0.169 4.381 4.550 -0.000 0.000 0.280 4 Y C 2.580 178.490 175.900 0.017 0.000 1.178 4 Y CA 2.143 60.253 58.100 0.015 0.000 1.146 4 Y CB -1.086 37.385 38.460 0.018 0.000 0.968 4 Y HN 0.812 nan 8.280 nan 0.000 0.504 5 A N 0.164 122.919 122.820 -0.108 0.000 1.877 5 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 5 A C 2.159 179.652 177.584 -0.153 0.000 1.186 5 A CA 1.980 53.907 52.037 -0.183 0.000 0.620 5 A CB -0.860 18.121 19.000 -0.032 0.000 0.822 5 A HN 0.687 nan 8.150 nan 0.000 0.443 6 Q N -0.823 118.931 119.800 -0.077 0.000 2.124 6 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 6 Q C 2.379 178.336 176.000 -0.072 0.000 0.977 6 Q CA 1.393 57.162 55.803 -0.057 0.000 0.850 6 Q CB -0.370 28.354 28.738 -0.023 0.000 0.901 6 Q HN 0.700 nan 8.270 nan 0.000 0.429 7 A N 0.498 123.269 122.820 -0.082 0.000 1.969 7 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 7 A C 1.989 179.511 177.584 -0.102 0.000 1.169 7 A CA 0.975 52.972 52.037 -0.067 0.000 0.635 7 A CB -0.500 18.485 19.000 -0.026 0.000 0.810 7 A HN 0.286 nan 8.150 nan 0.000 0.445 8 L N -1.478 119.629 121.223 -0.194 0.000 2.093 8 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 8 L C 2.766 179.569 176.870 -0.112 0.000 1.085 8 L CA 1.370 56.101 54.840 -0.182 0.000 0.755 8 L CB -0.433 41.445 42.059 -0.301 0.000 0.904 8 L HN 0.328 nan 8.230 nan 0.000 0.435 9 Q N -0.186 119.551 119.800 -0.105 0.000 2.167 9 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 9 Q C 2.459 178.427 176.000 -0.055 0.000 0.970 9 Q CA 1.746 57.505 55.803 -0.073 0.000 0.855 9 Q CB -0.144 28.555 28.738 -0.065 0.000 0.911 9 Q HN 0.481 nan 8.270 nan 0.000 0.438 10 S N -1.358 114.312 115.700 -0.050 0.000 2.481 10 S HA 0.016 4.486 4.470 -0.000 0.000 0.231 10 S C 0.534 175.117 174.600 -0.029 0.000 0.996 10 S CA -0.122 58.057 58.200 -0.034 0.000 0.942 10 S CB -0.066 63.118 63.200 -0.027 0.000 0.768 10 S HN 0.073 nan 8.310 nan 0.000 0.520 11 V N 4.464 124.358 119.914 -0.033 0.000 2.493 11 V HA 0.221 4.341 4.120 -0.000 0.000 0.292 11 V C -1.963 174.115 176.094 -0.027 0.000 1.016 11 V CA -1.260 61.026 62.300 -0.024 0.000 1.097 11 V CB -0.099 31.713 31.823 -0.018 0.000 0.947 11 V HN 0.429 nan 8.190 nan 0.000 0.479 12 P HA 0.207 nan 4.420 nan 0.000 0.275 12 P C -0.166 177.114 177.300 -0.035 0.000 1.228 12 P CA -0.550 62.533 63.100 -0.028 0.000 0.786 12 P CB 0.546 32.234 31.700 -0.021 0.000 0.927 13 E N 0.739 120.912 120.200 -0.045 0.000 2.415 13 E HA 0.039 4.389 4.350 -0.000 0.000 0.263 13 E C -0.392 176.170 176.600 -0.064 0.000 0.995 13 E CA 0.073 56.438 56.400 -0.058 0.000 0.915 13 E CB 0.151 29.811 29.700 -0.066 0.000 0.951 13 E HN 0.347 nan 8.360 nan 0.000 0.449 14 T N 5.807 120.323 114.554 -0.064 0.000 2.761 14 T HA 0.001 4.351 4.350 -0.000 0.000 0.287 14 T C -0.216 174.416 174.700 -0.112 0.000 0.931 14 T CA -0.277 61.781 62.100 -0.070 0.000 1.164 14 T CB 0.363 69.198 68.868 -0.055 0.000 0.876 14 T HN 0.348 nan 8.240 nan 0.000 0.534 15 Q N 2.705 122.405 119.800 -0.166 0.000 2.286 15 Q HA 0.367 4.707 4.340 -0.000 0.000 0.257 15 Q C -0.439 175.376 176.000 -0.309 0.000 0.941 15 Q CA -0.228 55.355 55.803 -0.367 0.000 0.912 15 Q CB 1.492 29.818 28.738 -0.687 0.000 1.192 15 Q HN 0.406 nan 8.270 nan 0.000 0.410 16 V N 1.666 121.437 119.914 -0.238 0.000 2.531 16 V HA 0.442 4.562 4.120 -0.000 0.000 0.301 16 V C -0.237 175.874 176.094 0.029 0.000 1.034 16 V CA -0.639 61.642 62.300 -0.032 0.000 0.865 16 V CB 2.000 33.805 31.823 -0.029 0.000 0.995 16 V HN 0.689 nan 8.190 nan 0.000 0.424 17 S N 3.058 118.876 115.700 0.197 0.000 2.568 17 S HA 0.625 5.095 4.470 -0.000 0.000 0.302 17 S C -0.782 173.855 174.600 0.062 0.000 1.082 17 S CA -0.663 57.625 58.200 0.146 0.000 1.009 17 S CB 2.089 65.428 63.200 0.231 0.000 1.069 17 S HN 0.785 nan 8.310 nan 0.000 0.500 18 Q N 1.500 121.321 119.800 0.036 0.000 2.316 18 Q HA 0.525 4.865 4.340 -0.000 0.000 0.264 18 Q C -1.317 174.691 176.000 0.013 0.000 0.987 18 Q CA -0.716 55.096 55.803 0.015 0.000 0.852 18 Q CB 1.004 29.750 28.738 0.012 0.000 1.287 18 Q HN 0.493 nan 8.270 nan 0.000 0.448 19 L N 2.749 123.975 121.223 0.004 0.000 2.464 19 L HA 0.014 4.354 4.340 -0.000 0.000 0.264 19 L C 1.083 177.964 176.870 0.019 0.000 1.199 19 L CA 0.796 55.642 54.840 0.012 0.000 0.818 19 L CB 0.598 42.665 42.059 0.014 0.000 1.102 19 L HN 0.795 nan 8.230 nan 0.000 0.473 20 D N 0.683 121.097 120.400 0.024 0.000 2.149 20 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 20 D C 1.394 177.714 176.300 0.033 0.000 0.990 20 D CA 1.095 55.111 54.000 0.026 0.000 0.839 20 D CB 0.081 40.896 40.800 0.025 0.000 0.948 20 D HN 0.566 nan 8.370 nan 0.000 0.460 21 N N 0.549 119.276 118.700 0.044 0.000 2.231 21 N HA -0.308 4.432 4.740 -0.000 0.000 0.199 21 N C 1.646 177.183 175.510 0.045 0.000 0.965 21 N CA 2.407 55.490 53.050 0.055 0.000 0.919 21 N CB -0.193 38.336 38.487 0.070 0.000 1.067 21 N HN 0.426 nan 8.380 nan 0.000 0.583 22 G N -0.468 108.350 108.800 0.030 0.000 2.213 22 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.236 22 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.236 22 G C 0.063 174.970 174.900 0.013 0.000 0.991 22 G CA 0.210 45.324 45.100 0.023 0.000 0.629 22 G HN 0.374 nan 8.290 nan 0.000 0.517 23 L N 2.315 123.544 121.223 0.009 0.000 2.530 23 L HA 0.425 4.765 4.340 -0.000 0.000 0.273 23 L C 0.694 177.536 176.870 -0.046 0.000 1.141 23 L CA 0.098 54.921 54.840 -0.027 0.000 0.905 23 L CB -0.008 42.025 42.059 -0.044 0.000 1.202 23 L HN 0.290 nan 8.230 nan 0.000 0.473 24 R N 3.439 123.913 120.500 -0.044 0.000 2.389 24 R HA 0.353 4.693 4.340 -0.000 0.000 0.295 24 R C -0.592 175.671 176.300 -0.063 0.000 1.075 24 R CA -0.192 55.886 56.100 -0.035 0.000 1.005 24 R CB 1.505 31.792 30.300 -0.020 0.000 0.987 24 R HN 0.526 nan 8.270 nan 0.000 0.452 25 V N 2.625 122.517 119.914 -0.036 0.000 2.409 25 V HA 0.759 4.879 4.120 -0.000 0.000 0.290 25 V C -1.233 174.900 176.094 0.065 0.000 1.017 25 V CA -0.252 62.017 62.300 -0.052 0.000 0.841 25 V CB 1.323 33.075 31.823 -0.120 0.000 1.003 25 V HN 0.885 nan 8.190 nan 0.000 0.426 26 A N 5.058 127.912 122.820 0.056 0.000 2.449 26 A HA 0.992 5.312 4.320 -0.000 0.000 0.302 26 A C -0.460 177.178 177.584 0.090 0.000 1.048 26 A CA -0.034 52.071 52.037 0.113 0.000 0.708 26 A CB 2.243 21.257 19.000 0.023 0.000 1.274 26 A HN 1.733 nan 8.150 nan 0.000 0.410 27 S N 0.760 116.541 115.700 0.134 0.000 2.536 27 S HA 0.670 5.140 4.470 -0.000 0.000 0.271 27 S C -1.176 173.446 174.600 0.037 0.000 1.134 27 S CA -0.606 57.655 58.200 0.101 0.000 0.897 27 S CB 1.855 65.162 63.200 0.178 0.000 1.094 27 S HN 0.775 nan 8.310 nan 0.000 0.473 28 E N 1.568 121.776 120.200 0.013 0.000 2.141 28 E HA 0.203 4.553 4.350 -0.000 0.000 0.259 28 E C -0.709 175.897 176.600 0.010 0.000 0.883 28 E CA -0.339 56.061 56.400 -0.001 0.000 0.744 28 E CB 1.167 30.857 29.700 -0.017 0.000 1.150 28 E HN 0.729 nan 8.360 nan 0.000 0.420 29 Q N 3.045 122.854 119.800 0.015 0.000 2.297 29 Q HA 0.144 4.483 4.340 -0.000 0.000 0.267 29 Q C -0.674 175.331 176.000 0.009 0.000 1.006 29 Q CA 0.081 55.895 55.803 0.019 0.000 0.896 29 Q CB 0.754 29.506 28.738 0.023 0.000 1.186 29 Q HN 0.534 nan 8.270 nan 0.000 0.392 30 S N 1.688 117.395 115.700 0.011 0.000 2.811 30 S HA 0.414 4.883 4.470 -0.000 0.000 0.311 30 S C 0.249 174.855 174.600 0.010 0.000 1.152 30 S CA -0.416 57.788 58.200 0.007 0.000 0.864 30 S CB 1.494 64.697 63.200 0.005 0.000 1.226 30 S HN 0.575 nan 8.310 nan 0.000 0.541 31 S N -0.101 115.604 115.700 0.008 0.000 2.489 31 S HA 0.089 4.558 4.470 -0.000 0.000 0.228 31 S C 0.673 175.279 174.600 0.011 0.000 0.995 31 S CA 0.395 58.600 58.200 0.009 0.000 0.934 31 S CB -0.468 62.737 63.200 0.007 0.000 0.771 31 S HN 0.669 nan 8.310 nan 0.000 0.522 32 Q N 2.156 121.963 119.800 0.012 0.000 2.315 32 Q HA 0.045 4.385 4.340 -0.000 0.000 0.289 32 Q C -1.504 174.506 176.000 0.017 0.000 1.044 32 Q CA -1.102 54.709 55.803 0.013 0.000 0.920 32 Q CB 0.541 29.287 28.738 0.013 0.000 1.214 32 Q HN 0.095 nan 8.270 nan 0.000 0.392 33 P HA -0.082 nan 4.420 nan 0.000 0.230 33 P C -0.301 177.014 177.300 0.024 0.000 1.158 33 P CA 0.831 63.943 63.100 0.019 0.000 0.769 33 P CB 0.223 31.933 31.700 0.017 0.000 0.807 34 T N -1.807 112.762 114.554 0.026 0.000 2.942 34 T HA 0.589 4.939 4.350 -0.000 0.000 0.289 34 T C -0.035 174.688 174.700 0.038 0.000 1.044 34 T CA -0.789 61.332 62.100 0.034 0.000 1.023 34 T CB 1.658 70.546 68.868 0.034 0.000 1.123 34 T HN 0.250 nan 8.240 nan 0.000 0.512 35 C N -0.198 119.133 119.300 0.052 0.000 2.994 35 C HA 0.897 5.357 4.460 -0.000 0.000 0.304 35 C C -0.303 174.739 174.990 0.087 0.000 1.273 35 C CA -0.657 58.397 59.018 0.060 0.000 1.537 35 C CB 0.996 28.772 27.740 0.061 0.000 2.001 35 C HN 1.002 nan 8.230 nan 0.000 0.471 36 T N 2.152 116.763 114.554 0.094 0.000 2.797 36 T HA 0.689 5.038 4.350 -0.000 0.000 0.279 36 T C -0.202 174.594 174.700 0.160 0.000 0.991 36 T CA -0.333 61.856 62.100 0.149 0.000 0.979 36 T CB 1.284 70.232 68.868 0.134 0.000 0.943 36 T HN 1.108 nan 8.240 nan 0.000 0.444 37 V N 0.561 120.606 119.914 0.219 0.000 2.823 37 V HA 1.069 5.189 4.120 -0.000 0.000 0.312 37 V C 0.252 176.555 176.094 0.349 0.000 1.072 37 V CA -0.782 61.657 62.300 0.232 0.000 0.937 37 V CB 1.599 33.527 31.823 0.175 0.000 1.013 37 V HN 1.136 nan 8.190 nan 0.000 0.430 38 G N 0.904 109.945 108.800 0.403 0.000 2.523 38 G HA2 0.567 4.527 3.960 -0.000 0.000 0.291 38 G HA3 0.567 4.527 3.960 -0.000 0.000 0.291 38 G C -2.011 173.138 174.900 0.415 0.000 1.450 38 G CA -0.559 44.813 45.100 0.453 0.000 0.790 38 G HN 0.796 nan 8.290 nan 0.000 0.496 39 V N 1.078 121.125 119.914 0.222 0.000 2.384 39 V HA 0.502 4.622 4.120 -0.000 0.000 0.287 39 V C -0.676 175.390 176.094 -0.047 0.000 1.020 39 V CA -0.583 61.821 62.300 0.174 0.000 0.850 39 V CB 1.478 33.426 31.823 0.209 0.000 0.987 39 V HN 0.629 nan 8.190 nan 0.000 0.436 40 W N 5.896 127.163 121.300 -0.056 0.000 2.349 40 W HA 0.635 5.295 4.660 -0.000 0.000 0.309 40 W C -0.770 175.673 176.519 -0.126 0.000 1.083 40 W CA -0.519 56.757 57.345 -0.115 0.000 1.224 40 W CB 1.894 31.277 29.460 -0.128 0.000 1.256 40 W HN 0.431 nan 8.180 nan 0.000 0.461 41 I N 2.718 123.233 120.570 -0.092 0.000 2.433 41 I HA 0.097 4.267 4.170 -0.000 0.000 0.292 41 I C 0.407 176.516 176.117 -0.014 0.000 1.001 41 I CA -0.600 60.619 61.300 -0.136 0.000 1.119 41 I CB 1.441 39.200 38.000 -0.402 0.000 1.289 41 I HN 0.117 nan 8.210 nan 0.000 0.438 42 D N 6.201 126.603 120.400 0.003 0.000 2.597 42 D HA 0.383 5.023 4.640 -0.000 0.000 0.228 42 D C -0.361 175.791 176.300 -0.246 0.000 1.120 42 D CA 0.431 54.464 54.000 0.055 0.000 1.083 42 D CB 0.189 41.041 40.800 0.087 0.000 1.116 42 D HN 0.622 nan 8.370 nan 0.000 0.487 43 A N 0.415 123.160 122.820 -0.125 0.000 2.517 43 A HA 0.798 5.118 4.320 -0.000 0.000 0.297 43 A C 0.045 177.712 177.584 0.138 0.000 1.050 43 A CA -0.246 51.664 52.037 -0.212 0.000 0.694 43 A CB 2.035 20.921 19.000 -0.190 0.000 1.277 43 A HN 0.343 nan 8.150 nan 0.000 0.400 44 G N -0.554 108.424 108.800 0.296 0.000 2.428 44 G HA2 0.550 4.510 3.960 -0.000 0.000 0.304 44 G HA3 0.550 4.510 3.960 -0.000 0.000 0.304 44 G C 0.793 175.839 174.900 0.244 0.000 1.303 44 G CA 0.685 45.945 45.100 0.266 0.000 0.825 44 G HN 1.782 nan 8.290 nan 0.000 0.484 45 S N -0.526 115.240 115.700 0.109 0.000 2.442 45 S HA -0.138 4.332 4.470 -0.000 0.000 0.236 45 S C 2.022 176.615 174.600 -0.011 0.000 1.007 45 S CA 1.672 59.894 58.200 0.037 0.000 0.965 45 S CB -0.235 62.948 63.200 -0.028 0.000 0.773 45 S HN 0.625 nan 8.310 nan 0.000 0.504 46 R N -0.234 120.219 120.500 -0.078 0.000 2.120 46 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 46 R C 1.482 177.656 176.300 -0.210 0.000 1.123 46 R CA 1.548 57.520 56.100 -0.214 0.000 0.975 46 R CB -0.333 29.749 30.300 -0.363 0.000 0.866 46 R HN 0.618 nan 8.270 nan 0.000 0.446 47 Y N 0.917 121.204 120.300 -0.022 0.000 2.516 47 Y HA -0.028 4.522 4.550 -0.000 0.000 0.291 47 Y C 0.625 176.559 175.900 0.057 0.000 1.131 47 Y CA 0.355 58.461 58.100 0.009 0.000 1.281 47 Y CB 0.062 38.462 38.460 -0.100 0.000 1.013 47 Y HN 0.157 nan 8.280 nan 0.000 0.554 48 E N 1.117 121.429 120.200 0.188 0.000 2.266 48 E HA 0.322 4.672 4.350 -0.000 0.000 0.277 48 E C -0.091 176.564 176.600 0.092 0.000 1.018 48 E CA -0.389 56.109 56.400 0.164 0.000 0.840 48 E CB 1.443 31.235 29.700 0.153 0.000 1.082 48 E HN 0.099 nan 8.360 nan 0.000 0.395 49 S N 1.960 117.718 115.700 0.098 0.000 2.624 49 S HA 0.025 4.495 4.470 -0.000 0.000 0.263 49 S C 0.978 175.601 174.600 0.038 0.000 1.287 49 S CA -0.303 57.934 58.200 0.061 0.000 0.990 49 S CB 1.336 64.576 63.200 0.067 0.000 0.950 49 S HN 0.702 nan 8.310 nan 0.000 0.561 50 E N 0.698 120.913 120.200 0.024 0.000 2.136 50 E HA -0.215 4.134 4.350 -0.000 0.000 0.202 50 E C 1.919 178.528 176.600 0.014 0.000 1.019 50 E CA 1.825 58.234 56.400 0.014 0.000 0.819 50 E CB -0.103 29.604 29.700 0.010 0.000 0.739 50 E HN 0.693 nan 8.360 nan 0.000 0.458 51 K N -0.127 120.285 120.400 0.019 0.000 2.103 51 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 51 K C 1.841 178.449 176.600 0.014 0.000 1.052 51 K CA 0.855 57.151 56.287 0.015 0.000 0.945 51 K CB 0.025 32.536 32.500 0.018 0.000 0.722 51 K HN 0.123 nan 8.250 nan 0.000 0.443 52 N N 1.232 119.951 118.700 0.032 0.000 2.396 52 N HA -0.110 4.630 4.740 -0.000 0.000 0.180 52 N C 0.281 175.791 175.510 -0.000 0.000 1.028 52 N CA 0.085 53.156 53.050 0.035 0.000 0.893 52 N CB 0.001 38.552 38.487 0.107 0.000 0.967 52 N HN 0.267 nan 8.380 nan 0.000 0.440 53 N N 0.215 118.919 118.700 0.006 0.000 2.440 53 N HA -0.045 4.695 4.740 -0.000 0.000 0.265 53 N C 0.667 176.169 175.510 -0.012 0.000 1.239 53 N CA 0.833 53.880 53.050 -0.006 0.000 0.909 53 N CB 0.363 38.847 38.487 -0.005 0.000 1.066 53 N HN 0.303 nan 8.380 nan 0.000 0.474 54 G N 1.990 110.776 108.800 -0.024 0.000 2.179 54 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.220 54 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.220 54 G C 0.765 175.692 174.900 0.046 0.000 0.990 54 G CA 0.336 45.451 45.100 0.024 0.000 0.646 54 G HN 0.813 nan 8.290 nan 0.000 0.517 55 A N 0.486 123.222 122.820 -0.140 0.000 1.872 55 A HA 0.396 4.716 4.320 -0.000 0.000 0.214 55 A C 2.767 180.087 177.584 -0.441 0.000 1.187 55 A CA 2.276 54.129 52.037 -0.306 0.000 0.614 55 A CB -1.020 17.696 19.000 -0.472 0.000 0.826 55 A HN 1.563 nan 8.150 nan 0.000 0.442 56 G N -1.676 106.702 108.800 -0.703 0.000 2.440 56 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 56 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 56 G C 1.563 176.480 174.900 0.029 0.000 1.154 56 G CA 1.341 46.224 45.100 -0.361 0.000 0.767 56 G HN 0.546 nan 8.290 nan 0.000 0.552 57 Y N 0.157 120.424 120.300 -0.054 0.000 2.181 57 Y HA 0.013 4.563 4.550 -0.000 0.000 0.288 57 Y C 2.380 178.316 175.900 0.059 0.000 1.146 57 Y CA 1.283 59.394 58.100 0.019 0.000 1.164 57 Y CB -0.358 38.094 38.460 -0.013 0.000 0.982 57 Y HN 0.200 nan 8.280 nan 0.000 0.515 58 F N -0.988 118.927 119.950 -0.058 0.000 2.126 58 F HA -0.281 4.246 4.527 -0.000 0.000 0.299 58 F C 2.260 177.991 175.800 -0.114 0.000 1.096 58 F CA 1.487 59.400 58.000 -0.145 0.000 1.255 58 F CB -0.273 38.651 39.000 -0.125 0.000 0.997 58 F HN -0.143 nan 8.300 nan 0.000 0.479 59 V N -0.120 119.880 119.914 0.144 0.000 2.343 59 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 59 V C 2.227 178.346 176.094 0.042 0.000 1.051 59 V CA 2.175 64.518 62.300 0.071 0.000 1.036 59 V CB -0.618 31.230 31.823 0.041 0.000 0.654 59 V HN 0.364 nan 8.190 nan 0.000 0.451 60 E N -0.718 119.499 120.200 0.028 0.000 2.130 60 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 60 E C 2.125 178.561 176.600 -0.273 0.000 0.998 60 E CA 1.401 57.739 56.400 -0.104 0.000 0.806 60 E CB -0.131 29.470 29.700 -0.164 0.000 0.738 60 E HN 0.716 nan 8.360 nan 0.000 0.459 61 H N -0.914 117.954 119.070 -0.336 0.000 2.524 61 H HA -0.012 4.543 4.556 -0.000 0.000 0.282 61 H C 1.795 177.008 175.328 -0.192 0.000 1.016 61 H CA 0.739 56.600 56.048 -0.313 0.000 1.270 61 H CB 0.458 29.980 29.762 -0.400 0.000 1.394 61 H HN 0.208 nan 8.280 nan 0.000 0.568 62 L N -0.864 120.338 121.223 -0.036 0.000 2.575 62 L HA 0.194 4.534 4.340 -0.000 0.000 0.228 62 L C 2.676 179.493 176.870 -0.088 0.000 1.075 62 L CA 0.363 55.191 54.840 -0.021 0.000 0.867 62 L CB 0.078 42.165 42.059 0.047 0.000 1.097 62 L HN 0.066 nan 8.230 nan 0.000 0.485 63 A N 0.475 123.170 122.820 -0.208 0.000 1.986 63 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 63 A C 1.903 179.432 177.584 -0.092 0.000 1.171 63 A CA 1.692 53.545 52.037 -0.307 0.000 0.640 63 A CB -0.720 17.912 19.000 -0.615 0.000 0.811 63 A HN 0.478 nan 8.150 nan 0.000 0.451 64 F N -1.768 118.122 119.950 -0.101 0.000 2.695 64 F HA 0.173 4.700 4.527 -0.000 0.000 0.303 64 F C 1.585 177.336 175.800 -0.083 0.000 1.091 64 F CA -0.239 57.701 58.000 -0.100 0.000 1.300 64 F CB 0.512 39.455 39.000 -0.095 0.000 1.071 64 F HN 0.039 nan 8.300 nan 0.000 0.578 65 K N 0.811 121.264 120.400 0.088 0.000 2.358 65 K HA 0.356 4.676 4.320 -0.000 0.000 0.200 65 K C 0.473 177.081 176.600 0.012 0.000 1.030 65 K CA 0.255 56.565 56.287 0.038 0.000 1.097 65 K CB 1.352 33.863 32.500 0.020 0.000 0.862 65 K HN 0.267 nan 8.250 nan 0.000 0.534 66 G N 1.322 110.125 108.800 0.006 0.000 2.308 66 G HA2 0.033 3.993 3.960 -0.000 0.000 0.288 66 G HA3 0.033 3.993 3.960 -0.000 0.000 0.288 66 G C -0.624 174.261 174.900 -0.026 0.000 1.722 66 G CA -0.731 44.361 45.100 -0.012 0.000 0.924 66 G HN -0.011 nan 8.290 nan 0.000 0.732 67 T N -1.032 113.501 114.554 -0.035 0.000 2.919 67 T HA 0.626 4.976 4.350 -0.000 0.000 0.282 67 T C 1.300 175.974 174.700 -0.044 0.000 1.020 67 T CA -0.487 61.585 62.100 -0.047 0.000 0.994 67 T CB 2.124 70.957 68.868 -0.059 0.000 1.180 67 T HN 0.406 nan 8.240 nan 0.000 0.566 68 K N 0.260 120.631 120.400 -0.048 0.000 2.147 68 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 68 K C 1.886 178.462 176.600 -0.041 0.000 1.049 68 K CA 1.849 58.110 56.287 -0.044 0.000 0.936 68 K CB -0.258 32.215 32.500 -0.046 0.000 0.722 68 K HN 0.622 nan 8.250 nan 0.000 0.446 69 N N -0.595 118.077 118.700 -0.047 0.000 2.387 69 N HA 0.021 4.761 4.740 -0.000 0.000 0.176 69 N C -0.262 175.222 175.510 -0.043 0.000 1.022 69 N CA 0.434 53.457 53.050 -0.045 0.000 0.883 69 N CB 0.393 38.849 38.487 -0.051 0.000 1.019 69 N HN -0.125 nan 8.380 nan 0.000 0.435 70 R N 0.912 121.384 120.500 -0.047 0.000 2.335 70 R HA 0.365 4.704 4.340 -0.000 0.000 0.302 70 R C -2.723 173.555 176.300 -0.037 0.000 1.147 70 R CA -1.648 54.426 56.100 -0.044 0.000 1.111 70 R CB 1.420 31.689 30.300 -0.052 0.000 1.122 70 R HN 0.094 nan 8.270 nan 0.000 0.557 71 P HA 0.216 nan 4.420 nan 0.000 0.282 71 P C 0.729 178.015 177.300 -0.023 0.000 1.249 71 P CA 0.124 63.208 63.100 -0.026 0.000 0.806 71 P CB 1.423 33.109 31.700 -0.024 0.000 0.984 72 G N 3.342 112.131 108.800 -0.018 0.000 2.596 72 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.304 72 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.304 72 G C 0.791 175.682 174.900 -0.016 0.000 1.189 72 G CA 0.690 45.781 45.100 -0.014 0.000 0.986 72 G HN 0.707 nan 8.290 nan 0.000 0.548 73 N N 2.440 121.128 118.700 -0.020 0.000 2.383 73 N HA 0.475 5.215 4.740 -0.000 0.000 0.192 73 N C 1.952 177.441 175.510 -0.036 0.000 1.141 73 N CA 1.807 54.842 53.050 -0.025 0.000 0.851 73 N CB -0.279 38.194 38.487 -0.024 0.000 0.976 73 N HN 1.168 nan 8.380 nan 0.000 0.465 74 A N 0.700 123.499 122.820 -0.035 0.000 1.930 74 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 74 A C 2.088 179.640 177.584 -0.054 0.000 1.175 74 A CA 0.999 53.011 52.037 -0.042 0.000 0.627 74 A CB -0.576 18.402 19.000 -0.038 0.000 0.815 74 A HN 0.332 nan 8.150 nan 0.000 0.443 75 L N 0.033 121.221 121.223 -0.057 0.000 2.017 75 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 75 L C 2.049 178.857 176.870 -0.103 0.000 1.073 75 L CA 2.657 57.450 54.840 -0.078 0.000 0.745 75 L CB -0.826 41.191 42.059 -0.070 0.000 0.894 75 L HN 0.503 nan 8.230 nan 0.000 0.432 76 E N -0.259 119.884 120.200 -0.094 0.000 2.086 76 E HA -0.299 4.051 4.350 -0.000 0.000 0.200 76 E C 2.198 178.738 176.600 -0.100 0.000 1.012 76 E CA 1.970 58.306 56.400 -0.107 0.000 0.812 76 E CB -0.112 29.543 29.700 -0.074 0.000 0.743 76 E HN 0.481 nan 8.360 nan 0.000 0.453 77 K N 0.235 120.590 120.400 -0.076 0.000 2.103 77 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 77 K C 2.119 178.677 176.600 -0.070 0.000 1.048 77 K CA 1.214 57.462 56.287 -0.065 0.000 0.930 77 K CB -0.064 32.406 32.500 -0.050 0.000 0.716 77 K HN 0.190 nan 8.250 nan 0.000 0.444 78 E N 0.146 120.301 120.200 -0.075 0.000 2.072 78 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 78 E C 2.046 178.594 176.600 -0.087 0.000 0.982 78 E CA 0.738 57.094 56.400 -0.074 0.000 0.803 78 E CB 0.202 29.858 29.700 -0.074 0.000 0.755 78 E HN 0.005 nan 8.360 nan 0.000 0.453 79 V N 1.426 121.271 119.914 -0.115 0.000 2.261 79 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 79 V C 2.032 178.043 176.094 -0.139 0.000 1.047 79 V CA 1.950 64.167 62.300 -0.140 0.000 1.015 79 V CB -0.452 31.250 31.823 -0.202 0.000 0.642 79 V HN 0.246 nan 8.190 nan 0.000 0.446 80 E N -0.067 120.049 120.200 -0.140 0.000 2.077 80 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 80 E C 2.446 178.992 176.600 -0.091 0.000 0.989 80 E CA 1.574 57.894 56.400 -0.133 0.000 0.800 80 E CB -0.229 29.401 29.700 -0.116 0.000 0.746 80 E HN 0.459 nan 8.360 nan 0.000 0.452 81 S N 0.745 116.402 115.700 -0.072 0.000 2.399 81 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 81 S C 1.934 176.510 174.600 -0.040 0.000 1.022 81 S CA 1.335 59.505 58.200 -0.050 0.000 0.983 81 S CB -0.123 63.050 63.200 -0.044 0.000 0.803 81 S HN 0.373 nan 8.310 nan 0.000 0.480 82 M N -0.385 119.188 119.600 -0.044 0.000 2.561 82 M HA 0.360 4.839 4.480 -0.000 0.000 0.238 82 M C 1.155 177.443 176.300 -0.019 0.000 1.131 82 M CA 0.866 56.149 55.300 -0.029 0.000 1.046 82 M CB -0.202 32.382 32.600 -0.026 0.000 1.532 82 M HN 0.213 nan 8.290 nan 0.000 0.497 83 G N 1.190 109.970 108.800 -0.034 0.000 2.153 83 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.252 83 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.252 83 G C 0.138 175.040 174.900 0.003 0.000 0.994 83 G CA 0.193 45.283 45.100 -0.017 0.000 0.698 83 G HN 0.989 nan 8.290 nan 0.000 0.521 84 A N 0.034 122.827 122.820 -0.045 0.000 2.286 84 A HA 0.735 5.055 4.320 -0.000 0.000 0.286 84 A C 0.151 177.645 177.584 -0.149 0.000 1.097 84 A CA -0.385 51.643 52.037 -0.015 0.000 0.821 84 A CB 0.537 19.518 19.000 -0.033 0.000 1.076 84 A HN 0.493 nan 8.150 nan 0.000 0.490 85 H N 0.404 119.447 119.070 -0.044 0.000 2.489 85 H HA 0.461 5.017 4.556 -0.000 0.000 0.343 85 H C -1.500 173.746 175.328 -0.136 0.000 1.086 85 H CA -0.436 55.569 56.048 -0.071 0.000 1.198 85 H CB 1.766 31.518 29.762 -0.016 0.000 1.490 85 H HN 0.463 nan 8.280 nan 0.000 0.504 86 L N 4.145 125.245 121.223 -0.206 0.000 2.325 86 L HA 0.367 4.707 4.340 -0.000 0.000 0.281 86 L C -0.695 175.927 176.870 -0.414 0.000 1.004 86 L CA -0.200 54.393 54.840 -0.412 0.000 0.823 86 L CB 0.955 42.606 42.059 -0.680 0.000 1.236 86 L HN 0.605 nan 8.230 nan 0.000 0.415 87 N N 3.275 121.715 118.700 -0.432 0.000 2.455 87 N HA 0.885 5.625 4.740 -0.000 0.000 0.278 87 N C -1.842 173.550 175.510 -0.196 0.000 1.291 87 N CA -0.382 52.477 53.050 -0.319 0.000 0.780 87 N CB 2.505 40.659 38.487 -0.555 0.000 1.520 87 N HN 0.751 nan 8.380 nan 0.000 0.486 88 A N 1.142 123.961 122.820 -0.002 0.000 2.572 88 A HA 0.674 4.994 4.320 -0.000 0.000 0.295 88 A C -2.035 175.550 177.584 0.003 0.000 1.072 88 A CA -0.547 51.431 52.037 -0.098 0.000 0.691 88 A CB 1.105 20.031 19.000 -0.123 0.000 1.291 88 A HN 0.675 nan 8.150 nan 0.000 0.404 89 Y N -0.916 119.313 120.300 -0.118 0.000 2.571 89 Y HA 0.784 5.334 4.550 -0.000 0.000 0.341 89 Y C -0.489 175.364 175.900 -0.077 0.000 1.076 89 Y CA -0.872 57.209 58.100 -0.032 0.000 1.029 89 Y CB 1.664 40.172 38.460 0.080 0.000 1.308 89 Y HN 0.649 nan 8.280 nan 0.000 0.461 90 S N 1.230 117.076 115.700 0.244 0.000 2.659 90 S HA 0.556 5.026 4.470 -0.000 0.000 0.312 90 S C -0.295 174.459 174.600 0.257 0.000 1.114 90 S CA -0.526 57.800 58.200 0.211 0.000 1.063 90 S CB 1.050 64.357 63.200 0.178 0.000 0.996 90 S HN 0.991 nan 8.310 nan 0.000 0.478 91 T N 0.325 115.055 114.554 0.294 0.000 2.852 91 T HA 0.423 4.772 4.350 -0.000 0.000 0.281 91 T C 1.166 175.959 174.700 0.154 0.000 0.993 91 T CA -0.928 61.308 62.100 0.226 0.000 0.933 91 T CB 0.570 69.627 68.868 0.315 0.000 1.187 91 T HN 0.507 nan 8.240 nan 0.000 0.559 92 R N -0.130 120.442 120.500 0.119 0.000 2.152 92 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 92 R C 2.091 178.403 176.300 0.020 0.000 1.117 92 R CA 1.496 57.598 56.100 0.002 0.000 0.981 92 R CB -0.083 30.099 30.300 -0.197 0.000 0.870 92 R HN 0.765 nan 8.270 nan 0.000 0.451 93 E N -1.358 118.875 120.200 0.054 0.000 2.421 93 E HA 0.063 4.413 4.350 -0.000 0.000 0.209 93 E C -0.538 176.003 176.600 -0.099 0.000 0.871 93 E CA 0.042 56.386 56.400 -0.093 0.000 1.064 93 E CB 0.736 30.259 29.700 -0.294 0.000 1.075 93 E HN 0.219 nan 8.360 nan 0.000 0.513 94 H N -0.361 118.870 119.070 0.269 0.000 2.759 94 H HA 0.335 4.891 4.556 -0.000 0.000 0.354 94 H C -0.917 174.464 175.328 0.087 0.000 1.074 94 H CA -0.566 55.594 56.048 0.187 0.000 1.226 94 H CB 1.731 31.650 29.762 0.262 0.000 1.648 94 H HN -0.099 nan 8.280 nan 0.000 0.529 95 T N 1.734 116.301 114.554 0.022 0.000 2.859 95 T HA 0.732 5.082 4.350 -0.000 0.000 0.281 95 T C 0.047 174.337 174.700 -0.683 0.000 1.005 95 T CA -0.723 61.203 62.100 -0.290 0.000 1.025 95 T CB 1.733 70.459 68.868 -0.236 0.000 0.977 95 T HN 0.712 nan 8.240 nan 0.000 0.458 96 A N 2.446 124.574 122.820 -1.153 0.000 2.422 96 A HA 0.760 5.080 4.320 -0.000 0.000 0.302 96 A C -1.855 174.990 177.584 -1.231 0.000 1.041 96 A CA -0.830 50.296 52.037 -1.519 0.000 0.708 96 A CB 1.090 18.728 19.000 -2.270 0.000 1.257 96 A HN 0.844 nan 8.150 nan 0.000 0.414 97 Y N 1.267 121.242 120.300 -0.541 0.000 2.338 97 Y HA 0.570 5.120 4.550 -0.000 0.000 0.333 97 Y C -0.529 175.312 175.900 -0.098 0.000 0.968 97 Y CA -0.543 57.444 58.100 -0.188 0.000 1.123 97 Y CB 1.752 40.216 38.460 0.006 0.000 1.165 97 Y HN 0.746 nan 8.280 nan 0.000 0.452 98 Y N 0.792 121.116 120.300 0.040 0.000 2.524 98 Y HA 0.861 5.411 4.550 -0.000 0.000 0.347 98 Y C -1.631 174.324 175.900 0.092 0.000 1.005 98 Y CA -1.963 56.184 58.100 0.079 0.000 1.025 98 Y CB 1.351 39.895 38.460 0.139 0.000 1.275 98 Y HN 0.427 nan 8.280 nan 0.000 0.460 99 I N 3.833 124.544 120.570 0.235 0.000 2.362 99 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 99 I C -0.736 175.518 176.117 0.229 0.000 0.994 99 I CA -1.005 60.374 61.300 0.131 0.000 1.158 99 I CB 1.811 39.844 38.000 0.054 0.000 1.315 99 I HN 0.575 nan 8.210 nan 0.000 0.451 100 K N 5.881 126.416 120.400 0.226 0.000 2.316 100 K HA 0.681 5.001 4.320 -0.000 0.000 0.289 100 K C -0.440 176.244 176.600 0.140 0.000 1.070 100 K CA -0.185 56.217 56.287 0.192 0.000 0.928 100 K CB 1.191 33.805 32.500 0.190 0.000 1.039 100 K HN 0.709 nan 8.250 nan 0.000 0.480 101 A N 2.968 125.852 122.820 0.106 0.000 2.556 101 A HA 0.446 4.765 4.320 -0.000 0.000 0.294 101 A C -1.165 176.457 177.584 0.063 0.000 1.091 101 A CA -0.901 51.181 52.037 0.075 0.000 0.704 101 A CB 0.760 19.791 19.000 0.053 0.000 1.300 101 A HN 0.493 nan 8.150 nan 0.000 0.406 102 L N 1.132 122.385 121.223 0.049 0.000 2.593 102 L HA 0.005 4.345 4.340 -0.000 0.000 0.287 102 L C 1.805 178.697 176.870 0.037 0.000 1.243 102 L CA 1.073 55.936 54.840 0.038 0.000 0.890 102 L CB -0.005 42.071 42.059 0.029 0.000 1.134 102 L HN 0.835 nan 8.230 nan 0.000 0.502 103 S N 2.390 118.111 115.700 0.034 0.000 2.370 103 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 103 S C 1.595 176.213 174.600 0.031 0.000 1.033 103 S CA 1.717 59.937 58.200 0.034 0.000 1.011 103 S CB -0.212 63.006 63.200 0.030 0.000 0.852 103 S HN 0.787 nan 8.310 nan 0.000 0.457 104 K N 1.109 121.524 120.400 0.026 0.000 2.360 104 K HA -0.071 4.249 4.320 -0.000 0.000 0.201 104 K C 0.467 177.080 176.600 0.023 0.000 1.046 104 K CA 1.556 57.857 56.287 0.023 0.000 0.940 104 K CB -0.130 32.381 32.500 0.018 0.000 0.748 104 K HN 0.204 nan 8.250 nan 0.000 0.465 105 D N 0.693 121.108 120.400 0.024 0.000 2.340 105 D HA 0.020 4.660 4.640 -0.000 0.000 0.217 105 D C 1.444 177.761 176.300 0.027 0.000 1.081 105 D CA -0.010 54.002 54.000 0.020 0.000 0.842 105 D CB 0.321 41.129 40.800 0.014 0.000 0.934 105 D HN 0.147 nan 8.370 nan 0.000 0.511 106 L N 1.493 122.739 121.223 0.038 0.000 2.043 106 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 106 L C -0.832 176.073 176.870 0.057 0.000 1.075 106 L CA 1.988 56.858 54.840 0.051 0.000 0.752 106 L CB -0.835 41.257 42.059 0.054 0.000 0.891 106 L HN -0.032 nan 8.230 nan 0.000 0.432 107 P HA -0.189 nan 4.420 nan 0.000 0.215 107 P C 1.379 178.692 177.300 0.022 0.000 1.157 107 P CA 1.423 64.565 63.100 0.071 0.000 0.868 107 P CB 0.063 31.805 31.700 0.071 0.000 0.788 108 K N -0.486 119.910 120.400 -0.006 0.000 2.103 108 K HA 0.026 4.346 4.320 -0.000 0.000 0.204 108 K C 2.009 178.573 176.600 -0.059 0.000 1.052 108 K CA 1.191 57.447 56.287 -0.052 0.000 0.945 108 K CB -1.048 31.428 32.500 -0.041 0.000 0.722 108 K HN -0.088 nan 8.250 nan 0.000 0.443 109 A N 0.072 122.883 122.820 -0.015 0.000 1.908 109 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 109 A C 2.245 179.848 177.584 0.032 0.000 1.181 109 A CA 1.969 54.010 52.037 0.007 0.000 0.627 109 A CB -0.802 18.222 19.000 0.040 0.000 0.818 109 A HN 0.107 nan 8.150 nan 0.000 0.445 110 V N -0.242 119.708 119.914 0.059 0.000 2.307 110 V HA -0.234 3.885 4.120 -0.000 0.000 0.245 110 V C 2.471 178.558 176.094 -0.010 0.000 1.045 110 V CA 2.078 64.463 62.300 0.141 0.000 1.024 110 V CB -0.745 31.217 31.823 0.232 0.000 0.651 110 V HN 0.678 nan 8.190 nan 0.000 0.449 111 E N 0.088 120.128 120.200 -0.267 0.000 2.086 111 E HA -0.261 4.089 4.350 -0.000 0.000 0.200 111 E C 2.192 178.604 176.600 -0.313 0.000 1.012 111 E CA 1.766 57.822 56.400 -0.573 0.000 0.812 111 E CB -0.149 29.205 29.700 -0.576 0.000 0.743 111 E HN 0.549 nan 8.360 nan 0.000 0.453 112 L N 0.213 121.328 121.223 -0.181 0.000 2.093 112 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 112 L C 2.496 179.305 176.870 -0.102 0.000 1.085 112 L CA 0.281 55.041 54.840 -0.133 0.000 0.755 112 L CB -0.310 41.684 42.059 -0.109 0.000 0.904 112 L HN 0.209 nan 8.230 nan 0.000 0.435 113 L N 0.097 121.296 121.223 -0.039 0.000 2.046 113 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 113 L C 2.809 179.665 176.870 -0.025 0.000 1.077 113 L CA 2.044 56.916 54.840 0.054 0.000 0.747 113 L CB -1.516 40.676 42.059 0.221 0.000 0.896 113 L HN 0.191 nan 8.230 nan 0.000 0.432 114 A N -0.855 121.795 122.820 -0.284 0.000 1.902 114 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 114 A C 2.166 179.527 177.584 -0.371 0.000 1.181 114 A CA 1.927 53.516 52.037 -0.747 0.000 0.623 114 A CB -0.645 17.722 19.000 -1.056 0.000 0.818 114 A HN 0.424 nan 8.150 nan 0.000 0.443 115 D N -0.231 120.019 120.400 -0.250 0.000 2.117 115 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 115 D C 1.743 177.968 176.300 -0.125 0.000 0.982 115 D CA 1.097 54.997 54.000 -0.167 0.000 0.828 115 D CB -0.218 40.495 40.800 -0.145 0.000 0.967 115 D HN 0.474 nan 8.370 nan 0.000 0.464 116 I N -0.371 120.130 120.570 -0.115 0.000 2.142 116 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 116 I C 2.500 178.535 176.117 -0.137 0.000 1.078 116 I CA 0.693 61.919 61.300 -0.123 0.000 1.343 116 I CB -0.204 37.727 38.000 -0.115 0.000 1.046 116 I HN -0.067 nan 8.210 nan 0.000 0.405 117 V N -0.223 119.646 119.914 -0.076 0.000 2.871 117 V HA -0.187 3.933 4.120 -0.000 0.000 0.256 117 V C 1.976 178.149 176.094 0.131 0.000 1.082 117 V CA 1.751 64.105 62.300 0.090 0.000 1.105 117 V CB -0.085 31.856 31.823 0.197 0.000 0.713 117 V HN 0.485 nan 8.190 nan 0.000 0.473 118 Q N -1.021 118.777 119.800 -0.004 0.000 2.511 118 Q HA 0.185 4.525 4.340 -0.000 0.000 0.236 118 Q C 0.841 176.806 176.000 -0.057 0.000 0.893 118 Q CA 0.674 56.465 55.803 -0.020 0.000 0.947 118 Q CB 0.393 29.091 28.738 -0.066 0.000 1.110 118 Q HN 0.603 nan 8.270 nan 0.000 0.591 119 N N -0.298 118.356 118.700 -0.077 0.000 2.351 119 N HA 0.170 4.909 4.740 -0.000 0.000 0.254 119 N C -1.039 174.426 175.510 -0.076 0.000 1.241 119 N CA -0.276 52.728 53.050 -0.077 0.000 0.883 119 N CB 1.153 39.593 38.487 -0.079 0.000 1.202 119 N HN 0.075 nan 8.380 nan 0.000 0.512 120 C N 0.406 119.655 119.300 -0.085 0.000 2.633 120 C HA 0.104 4.564 4.460 -0.000 0.000 0.415 120 C C 2.069 177.017 174.990 -0.071 0.000 1.393 120 C CA 0.127 59.095 59.018 -0.084 0.000 1.700 120 C CB -0.476 27.198 27.740 -0.111 0.000 2.541 120 C HN 0.495 nan 8.230 nan 0.000 0.603 121 S N 3.878 119.545 115.700 -0.055 0.000 2.368 121 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 121 S C 0.974 175.548 174.600 -0.043 0.000 1.029 121 S CA 1.054 59.227 58.200 -0.045 0.000 0.988 121 S CB -0.464 62.715 63.200 -0.034 0.000 0.838 121 S HN 0.906 nan 8.310 nan 0.000 0.462 122 L N 2.036 123.235 121.223 -0.040 0.000 3.965 122 L HA -0.178 4.162 4.340 -0.000 0.000 0.476 122 L C -0.346 176.510 176.870 -0.024 0.000 1.201 122 L CA -0.066 54.756 54.840 -0.030 0.000 0.710 122 L CB -1.531 40.498 42.059 -0.050 0.000 1.509 122 L HN 0.200 nan 8.230 nan 0.000 0.815 123 E N 1.149 121.341 120.200 -0.014 0.000 2.417 123 E HA -0.018 4.332 4.350 -0.000 0.000 0.261 123 E C 1.079 177.678 176.600 -0.001 0.000 1.000 123 E CA 0.015 56.408 56.400 -0.011 0.000 0.919 123 E CB 0.615 30.310 29.700 -0.008 0.000 0.955 123 E HN 0.305 nan 8.360 nan 0.000 0.455 124 D N 1.898 122.293 120.400 -0.008 0.000 2.158 124 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 124 D C 1.699 178.006 176.300 0.011 0.000 0.995 124 D CA 1.819 55.816 54.000 -0.005 0.000 0.846 124 D CB 0.166 40.958 40.800 -0.014 0.000 0.941 124 D HN 0.445 nan 8.370 nan 0.000 0.456 125 S N 0.498 116.204 115.700 0.010 0.000 2.382 125 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 125 S C 1.923 176.539 174.600 0.027 0.000 1.027 125 S CA 0.772 58.981 58.200 0.015 0.000 0.991 125 S CB -0.162 63.043 63.200 0.007 0.000 0.823 125 S HN 0.110 nan 8.310 nan 0.000 0.469 126 Q N 1.115 120.932 119.800 0.029 0.000 2.046 126 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 126 Q C 2.365 178.417 176.000 0.086 0.000 0.975 126 Q CA 1.334 57.163 55.803 0.043 0.000 0.836 126 Q CB -0.682 28.076 28.738 0.033 0.000 0.896 126 Q HN 0.699 nan 8.270 nan 0.000 0.428 127 I N 0.576 121.216 120.570 0.116 0.000 2.194 127 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 127 I C 1.645 177.913 176.117 0.251 0.000 1.093 127 I CA 1.930 63.374 61.300 0.241 0.000 1.355 127 I CB -0.374 37.685 38.000 0.099 0.000 1.046 127 I HN 0.085 nan 8.210 nan 0.000 0.413 128 E N 1.323 121.597 120.200 0.124 0.000 2.072 128 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 128 E C 2.280 178.916 176.600 0.061 0.000 0.985 128 E CA 1.440 57.893 56.400 0.090 0.000 0.801 128 E CB -0.144 29.586 29.700 0.049 0.000 0.750 128 E HN 0.489 nan 8.360 nan 0.000 0.452 129 K N 0.082 120.509 120.400 0.044 0.000 2.057 129 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 129 K C 1.876 178.470 176.600 -0.010 0.000 1.049 129 K CA 1.236 57.534 56.287 0.018 0.000 0.931 129 K CB 0.037 32.547 32.500 0.016 0.000 0.714 129 K HN 0.048 nan 8.250 nan 0.000 0.440 130 E N 0.433 120.619 120.200 -0.023 0.000 2.152 130 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 130 E C 1.857 178.236 176.600 -0.369 0.000 0.983 130 E CA 0.688 56.988 56.400 -0.166 0.000 0.818 130 E CB -0.136 29.446 29.700 -0.197 0.000 0.758 130 E HN 0.221 nan 8.360 nan 0.000 0.467 131 R N 0.884 121.265 120.500 -0.199 0.000 2.133 131 R HA -0.196 4.144 4.340 -0.000 0.000 0.245 131 R C 1.661 177.892 176.300 -0.116 0.000 1.137 131 R CA 2.077 58.111 56.100 -0.109 0.000 0.947 131 R CB -0.053 30.314 30.300 0.111 0.000 0.865 131 R HN 0.116 nan 8.270 nan 0.000 0.437 132 D N -0.567 119.794 120.400 -0.063 0.000 2.178 132 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 132 D C 1.943 178.212 176.300 -0.053 0.000 0.974 132 D CA 1.092 55.067 54.000 -0.042 0.000 0.841 132 D CB -0.002 40.788 40.800 -0.016 0.000 0.953 132 D HN 0.134 nan 8.370 nan 0.000 0.478 133 V N 1.452 121.323 119.914 -0.071 0.000 2.261 133 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 133 V C 2.566 178.630 176.094 -0.050 0.000 1.047 133 V CA 1.132 63.414 62.300 -0.031 0.000 1.015 133 V CB -0.378 31.463 31.823 0.030 0.000 0.642 133 V HN 0.134 nan 8.190 nan 0.000 0.446 134 I N -0.313 120.116 120.570 -0.235 0.000 2.163 134 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 134 I C 2.360 178.430 176.117 -0.078 0.000 1.085 134 I CA 1.656 62.814 61.300 -0.236 0.000 1.347 134 I CB -0.439 37.259 38.000 -0.503 0.000 1.044 134 I HN 0.235 nan 8.210 nan 0.000 0.408 135 L N -0.069 121.104 121.223 -0.083 0.000 2.079 135 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 135 L C 2.743 179.604 176.870 -0.015 0.000 1.081 135 L CA 1.218 56.036 54.840 -0.037 0.000 0.752 135 L CB -0.657 41.386 42.059 -0.027 0.000 0.896 135 L HN 0.348 nan 8.230 nan 0.000 0.433 136 Q N 0.019 119.814 119.800 -0.009 0.000 2.119 136 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 136 Q C 2.062 178.074 176.000 0.019 0.000 0.972 136 Q CA 1.321 57.128 55.803 0.006 0.000 0.847 136 Q CB -0.150 28.594 28.738 0.009 0.000 0.903 136 Q HN 0.599 nan 8.270 nan 0.000 0.433 137 E N 0.458 120.681 120.200 0.038 0.000 2.153 137 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 137 E C 2.154 178.770 176.600 0.026 0.000 0.988 137 E CA 0.570 57.008 56.400 0.064 0.000 0.811 137 E CB -0.068 29.726 29.700 0.157 0.000 0.746 137 E HN 0.272 nan 8.360 nan 0.000 0.466 138 L N 0.667 121.890 121.223 0.000 0.000 2.046 138 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 138 L C 2.625 179.483 176.870 -0.019 0.000 1.077 138 L CA 1.224 56.047 54.840 -0.028 0.000 0.747 138 L CB -0.418 41.618 42.059 -0.037 0.000 0.896 138 L HN 0.161 nan 8.230 nan 0.000 0.432 139 Q N -0.089 119.708 119.800 -0.005 0.000 2.124 139 Q HA -0.233 4.106 4.340 -0.000 0.000 0.202 139 Q C 2.134 178.137 176.000 0.005 0.000 0.977 139 Q CA 1.603 57.407 55.803 0.002 0.000 0.850 139 Q CB 0.026 28.768 28.738 0.007 0.000 0.901 139 Q HN 0.533 nan 8.270 nan 0.000 0.429 140 E N 0.344 120.548 120.200 0.007 0.000 2.031 140 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 140 E C 1.708 178.307 176.600 -0.000 0.000 0.994 140 E CA 1.147 57.552 56.400 0.009 0.000 0.800 140 E CB -0.107 29.604 29.700 0.019 0.000 0.752 140 E HN 0.403 nan 8.360 nan 0.000 0.447 141 N N 0.729 119.422 118.700 -0.012 0.000 2.149 141 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 141 N C 1.349 176.831 175.510 -0.046 0.000 1.019 141 N CA 0.956 53.986 53.050 -0.034 0.000 0.857 141 N CB -0.089 38.361 38.487 -0.061 0.000 0.997 141 N HN 0.086 nan 8.380 nan 0.000 0.426 142 D N -0.144 120.233 120.400 -0.039 0.000 2.203 142 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 142 D C 2.118 178.429 176.300 0.018 0.000 0.997 142 D CA 1.448 55.431 54.000 -0.029 0.000 0.863 142 D CB -0.443 40.354 40.800 -0.006 0.000 0.928 142 D HN 0.436 nan 8.370 nan 0.000 0.458 143 T N -3.089 111.474 114.554 0.015 0.000 3.085 143 T HA -0.006 4.344 4.350 -0.000 0.000 0.263 143 T C 1.098 175.801 174.700 0.005 0.000 1.127 143 T CA 0.207 62.318 62.100 0.019 0.000 1.103 143 T CB -0.010 68.864 68.868 0.011 0.000 0.921 143 T HN -0.024 nan 8.240 nan 0.000 0.510 144 S N 1.003 116.700 115.700 -0.005 0.000 2.473 144 S HA 0.374 4.844 4.470 -0.000 0.000 0.312 144 S C 1.181 175.755 174.600 -0.043 0.000 1.087 144 S CA -0.739 57.449 58.200 -0.021 0.000 1.077 144 S CB -0.205 62.984 63.200 -0.018 0.000 1.065 144 S HN 0.409 nan 8.310 nan 0.000 0.510 145 M N 3.507 123.033 119.600 -0.123 0.000 2.202 145 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 145 M C 2.441 178.580 176.300 -0.269 0.000 1.063 145 M CA 1.309 56.444 55.300 -0.276 0.000 1.097 145 M CB -0.243 31.854 32.600 -0.839 0.000 1.382 145 M HN 0.667 nan 8.290 nan 0.000 0.413 146 R N 0.780 121.220 120.500 -0.100 0.000 2.070 146 R HA -0.180 4.160 4.340 -0.000 0.000 0.233 146 R C 1.452 177.830 176.300 0.130 0.000 1.137 146 R CA 2.240 58.436 56.100 0.161 0.000 0.945 146 R CB -0.219 30.171 30.300 0.150 0.000 0.845 146 R HN 0.277 nan 8.270 nan 0.000 0.430 147 D N -0.270 120.138 120.400 0.014 0.000 2.144 147 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 147 D C 1.902 178.161 176.300 -0.069 0.000 0.984 147 D CA 1.123 55.109 54.000 -0.023 0.000 0.834 147 D CB -0.034 40.729 40.800 -0.062 0.000 0.955 147 D HN 0.067 nan 8.370 nan 0.000 0.465 148 V N 0.793 120.604 119.914 -0.172 0.000 2.237 148 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 148 V C 2.708 178.473 176.094 -0.548 0.000 1.046 148 V CA 1.801 63.812 62.300 -0.483 0.000 1.007 148 V CB -0.917 30.521 31.823 -0.641 0.000 0.638 148 V HN 0.198 nan 8.190 nan 0.000 0.445 149 V N -2.369 117.428 119.914 -0.194 0.000 2.392 149 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 149 V C 2.249 178.299 176.094 -0.073 0.000 1.059 149 V CA 2.061 64.337 62.300 -0.039 0.000 1.051 149 V CB -1.275 30.622 31.823 0.123 0.000 0.658 149 V HN 0.372 nan 8.190 nan 0.000 0.455 150 F N 1.431 121.367 119.950 -0.024 0.000 2.206 150 F HA 0.015 4.541 4.527 -0.000 0.000 0.298 150 F C 2.521 178.419 175.800 0.163 0.000 1.090 150 F CA 1.673 59.695 58.000 0.036 0.000 1.323 150 F CB -0.593 38.374 39.000 -0.054 0.000 1.028 150 F HN 0.160 nan 8.300 nan 0.000 0.492 151 N N -0.486 118.317 118.700 0.171 0.000 2.166 151 N HA -0.215 4.525 4.740 -0.000 0.000 0.186 151 N C 1.928 177.575 175.510 0.229 0.000 1.019 151 N CA 1.395 54.515 53.050 0.117 0.000 0.856 151 N CB -0.752 37.716 38.487 -0.031 0.000 0.993 151 N HN 0.405 nan 8.380 nan 0.000 0.426 152 Y N 0.489 120.803 120.300 0.024 0.000 2.200 152 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 152 Y C 2.393 178.282 175.900 -0.018 0.000 1.137 152 Y CA 0.028 58.119 58.100 -0.016 0.000 1.163 152 Y CB -0.161 38.269 38.460 -0.050 0.000 0.988 152 Y HN -0.008 nan 8.280 nan 0.000 0.518 153 L N 0.117 121.420 121.223 0.134 0.000 2.012 153 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 153 L C 2.078 178.930 176.870 -0.031 0.000 1.073 153 L CA 2.015 56.850 54.840 -0.010 0.000 0.748 153 L CB -0.737 41.237 42.059 -0.141 0.000 0.891 153 L HN 0.169 nan 8.230 nan 0.000 0.431 154 H N -0.993 118.149 119.070 0.121 0.000 2.352 154 H HA -0.084 4.471 4.556 -0.000 0.000 0.299 154 H C 2.133 177.552 175.328 0.153 0.000 1.097 154 H CA 1.642 57.830 56.048 0.234 0.000 1.311 154 H CB -0.394 29.509 29.762 0.234 0.000 1.377 154 H HN 0.505 nan 8.280 nan 0.000 0.504 155 A N -0.769 122.172 122.820 0.202 0.000 1.969 155 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 155 A C 2.403 179.982 177.584 -0.008 0.000 1.169 155 A CA 1.969 54.066 52.037 0.100 0.000 0.635 155 A CB -0.659 18.402 19.000 0.101 0.000 0.810 155 A HN 0.453 nan 8.150 nan 0.000 0.445 156 T N -1.221 113.290 114.554 -0.072 0.000 2.939 156 T HA 0.227 4.577 4.350 -0.000 0.000 0.254 156 T C 2.043 176.547 174.700 -0.327 0.000 1.041 156 T CA 1.333 63.329 62.100 -0.174 0.000 1.142 156 T CB -0.339 68.429 68.868 -0.167 0.000 0.874 156 T HN 0.463 nan 8.240 nan 0.000 0.452 157 A N 0.087 122.615 122.820 -0.487 0.000 1.933 157 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 157 A C 1.416 178.372 177.584 -1.047 0.000 1.175 157 A CA 1.304 52.703 52.037 -1.064 0.000 0.628 157 A CB -0.547 17.686 19.000 -1.280 0.000 0.814 157 A HN 0.587 nan 8.150 nan 0.000 0.444 158 F N -1.395 118.423 119.950 -0.220 0.000 2.688 158 F HA 0.251 4.778 4.527 -0.000 0.000 0.310 158 F C 1.393 177.141 175.800 -0.086 0.000 1.098 158 F CA -0.316 57.615 58.000 -0.115 0.000 1.228 158 F CB -0.266 38.705 39.000 -0.049 0.000 1.042 158 F HN 0.231 nan 8.300 nan 0.000 0.557 159 Q N 0.419 120.228 119.800 0.015 0.000 2.253 159 Q HA -0.341 3.999 4.340 -0.000 0.000 0.335 159 Q C 1.889 177.891 176.000 0.005 0.000 2.262 159 Q CA 2.185 57.975 55.803 -0.021 0.000 0.712 159 Q CB -1.553 27.139 28.738 -0.076 0.000 1.043 159 Q HN 0.557 nan 8.270 nan 0.000 0.785 160 G N -0.458 108.351 108.800 0.015 0.000 3.337 160 G HA2 0.235 4.195 3.960 -0.000 0.000 0.246 160 G HA3 0.235 4.195 3.960 -0.000 0.000 0.246 160 G C 0.015 174.928 174.900 0.023 0.000 1.131 160 G CA 0.602 45.710 45.100 0.013 0.000 0.773 160 G HN 0.502 nan 8.290 nan 0.000 0.544 161 T N -2.889 111.690 114.554 0.041 0.000 2.950 161 T HA 0.554 4.903 4.350 -0.000 0.000 0.288 161 T C -1.609 173.081 174.700 -0.015 0.000 1.035 161 T CA -1.801 60.312 62.100 0.022 0.000 1.028 161 T CB 2.852 71.750 68.868 0.050 0.000 1.109 161 T HN -0.159 nan 8.240 nan 0.000 0.514 162 P HA -0.004 nan 4.420 nan 0.000 0.225 162 P C 1.433 178.647 177.300 -0.143 0.000 1.148 162 P CA 0.179 63.229 63.100 -0.084 0.000 0.779 162 P CB 0.046 31.690 31.700 -0.094 0.000 0.780 163 L N 0.012 121.098 121.223 -0.228 0.000 2.376 163 L HA 0.050 4.390 4.340 -0.000 0.000 0.219 163 L C 2.498 179.324 176.870 -0.073 0.000 1.133 163 L CA 0.909 55.531 54.840 -0.364 0.000 0.816 163 L CB -1.726 39.804 42.059 -0.882 0.000 0.933 163 L HN -0.081 nan 8.230 nan 0.000 0.449 164 A N -1.200 121.657 122.820 0.063 0.000 1.978 164 A HA -0.178 4.141 4.320 -0.000 0.000 0.220 164 A C 1.267 178.890 177.584 0.065 0.000 1.170 164 A CA 0.640 52.754 52.037 0.128 0.000 0.636 164 A CB -0.496 18.556 19.000 0.087 0.000 0.810 164 A HN 0.517 nan 8.150 nan 0.000 0.448 165 Q N 1.234 121.033 119.800 -0.003 0.000 2.332 165 Q HA 0.348 4.688 4.340 -0.000 0.000 0.263 165 Q C 0.503 176.466 176.000 -0.061 0.000 0.979 165 Q CA 0.016 55.803 55.803 -0.027 0.000 0.885 165 Q CB 0.749 29.464 28.738 -0.037 0.000 1.218 165 Q HN 0.588 nan 8.270 nan 0.000 0.405 166 S N 0.914 116.576 115.700 -0.062 0.000 2.569 166 S HA -0.000 4.470 4.470 -0.000 0.000 0.274 166 S C 1.186 175.711 174.600 -0.125 0.000 1.353 166 S CA -0.696 57.438 58.200 -0.110 0.000 1.023 166 S CB 0.670 63.804 63.200 -0.110 0.000 0.876 166 S HN 0.467 nan 8.310 nan 0.000 0.540 167 V N 2.151 121.971 119.914 -0.156 0.000 2.295 167 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 167 V C 2.468 178.431 176.094 -0.219 0.000 1.049 167 V CA 2.336 64.550 62.300 -0.142 0.000 1.024 167 V CB -1.265 30.489 31.823 -0.114 0.000 0.648 167 V HN 0.906 nan 8.190 nan 0.000 0.447 168 E N -0.043 119.916 120.200 -0.402 0.000 2.299 168 E HA 0.335 4.685 4.350 -0.000 0.000 0.193 168 E C 1.093 177.564 176.600 -0.215 0.000 0.998 168 E CA 0.671 56.723 56.400 -0.581 0.000 0.851 168 E CB -0.074 29.143 29.700 -0.805 0.000 0.795 168 E HN 0.653 nan 8.360 nan 0.000 0.492 169 G N 1.434 110.146 108.800 -0.146 0.000 2.795 169 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.664 169 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.664 169 G C -2.572 172.296 174.900 -0.052 0.000 1.381 169 G CA -0.603 44.457 45.100 -0.067 0.000 0.853 169 G HN 0.033 nan 8.290 nan 0.000 0.545 170 P HA 0.276 nan 4.420 nan 0.000 0.274 170 P C 1.258 178.554 177.300 -0.005 0.000 1.237 170 P CA 0.435 63.525 63.100 -0.016 0.000 0.793 170 P CB 1.125 32.821 31.700 -0.007 0.000 0.977 171 S N 0.110 115.807 115.700 -0.004 0.000 2.400 171 S HA -0.218 4.252 4.470 -0.000 0.000 0.232 171 S C 1.750 176.360 174.600 0.016 0.000 1.025 171 S CA 1.355 59.556 58.200 0.003 0.000 0.993 171 S CB -0.811 62.389 63.200 0.000 0.000 0.808 171 S HN 0.477 nan 8.310 nan 0.000 0.478 172 E N 2.182 122.390 120.200 0.013 0.000 2.106 172 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 172 E C 1.888 178.502 176.600 0.022 0.000 0.984 172 E CA 1.329 57.738 56.400 0.015 0.000 0.806 172 E CB -0.672 29.033 29.700 0.008 0.000 0.750 172 E HN 0.723 nan 8.360 nan 0.000 0.458 173 N N -0.710 118.004 118.700 0.023 0.000 2.166 173 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 173 N C 1.688 177.244 175.510 0.077 0.000 1.019 173 N CA 1.218 54.287 53.050 0.031 0.000 0.856 173 N CB 0.128 38.629 38.487 0.023 0.000 0.993 173 N HN 0.044 nan 8.380 nan 0.000 0.426 174 V N 2.509 122.486 119.914 0.104 0.000 2.343 174 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 174 V C 2.385 178.608 176.094 0.216 0.000 1.051 174 V CA 1.612 64.029 62.300 0.195 0.000 1.036 174 V CB -0.541 31.327 31.823 0.075 0.000 0.654 174 V HN 0.467 nan 8.190 nan 0.000 0.451 175 R N 1.945 122.508 120.500 0.105 0.000 2.236 175 R HA -0.092 4.248 4.340 -0.000 0.000 0.208 175 R C 1.658 177.989 176.300 0.051 0.000 1.036 175 R CA 1.445 57.593 56.100 0.079 0.000 1.001 175 R CB -0.213 30.114 30.300 0.045 0.000 0.896 175 R HN 0.626 nan 8.270 nan 0.000 0.464 176 K N -0.068 120.350 120.400 0.031 0.000 2.483 176 K HA 0.258 4.578 4.320 -0.000 0.000 0.206 176 K C -0.079 176.487 176.600 -0.057 0.000 1.086 176 K CA -0.279 56.001 56.287 -0.010 0.000 1.052 176 K CB 0.286 32.782 32.500 -0.007 0.000 0.904 176 K HN -0.012 nan 8.250 nan 0.000 0.557 177 L N 3.493 124.659 121.223 -0.096 0.000 2.530 177 L HA 0.092 4.432 4.340 -0.000 0.000 0.273 177 L C 0.268 176.951 176.870 -0.313 0.000 1.141 177 L CA -0.221 54.478 54.840 -0.235 0.000 0.905 177 L CB 0.357 42.189 42.059 -0.378 0.000 1.202 177 L HN 0.433 nan 8.230 nan 0.000 0.473 178 S N 3.528 119.100 115.700 -0.213 0.000 2.645 178 S HA 0.240 4.710 4.470 -0.000 0.000 0.266 178 S C 1.207 175.673 174.600 -0.224 0.000 1.258 178 S CA -0.672 57.417 58.200 -0.185 0.000 0.990 178 S CB 1.226 64.362 63.200 -0.107 0.000 0.967 178 S HN 0.666 nan 8.310 nan 0.000 0.556 179 R N 0.218 120.617 120.500 -0.168 0.000 2.105 179 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 179 R C 2.331 178.565 176.300 -0.109 0.000 1.135 179 R CA 1.559 57.575 56.100 -0.140 0.000 0.967 179 R CB -1.098 29.146 30.300 -0.094 0.000 0.861 179 R HN 0.855 nan 8.270 nan 0.000 0.442 180 A N 1.011 123.779 122.820 -0.087 0.000 1.930 180 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 180 A C 1.629 179.184 177.584 -0.048 0.000 1.175 180 A CA 1.565 53.566 52.037 -0.059 0.000 0.627 180 A CB -0.345 18.628 19.000 -0.045 0.000 0.815 180 A HN 0.321 nan 8.150 nan 0.000 0.443 181 D N 0.248 120.608 120.400 -0.067 0.000 2.133 181 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 181 D C 1.924 178.208 176.300 -0.027 0.000 0.997 181 D CA 1.400 55.371 54.000 -0.049 0.000 0.840 181 D CB -0.219 40.526 40.800 -0.091 0.000 0.947 181 D HN 0.493 nan 8.370 nan 0.000 0.452 182 L N 0.526 121.696 121.223 -0.088 0.000 2.095 182 L HA -0.079 4.261 4.340 -0.000 0.000 0.204 182 L C 2.632 179.499 176.870 -0.006 0.000 1.080 182 L CA 0.924 55.723 54.840 -0.069 0.000 0.759 182 L CB -0.786 41.172 42.059 -0.168 0.000 0.914 182 L HN -0.059 nan 8.230 nan 0.000 0.439 183 T N -0.659 113.871 114.554 -0.041 0.000 2.665 183 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 183 T C 1.792 176.484 174.700 -0.013 0.000 1.035 183 T CA 1.637 63.712 62.100 -0.042 0.000 1.151 183 T CB -0.233 68.603 68.868 -0.052 0.000 0.862 183 T HN 0.330 nan 8.240 nan 0.000 0.438 184 E N -0.021 120.189 120.200 0.016 0.000 2.077 184 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 184 E C 2.011 178.666 176.600 0.092 0.000 0.989 184 E CA 1.147 57.571 56.400 0.040 0.000 0.800 184 E CB -0.264 29.463 29.700 0.045 0.000 0.746 184 E HN 0.670 nan 8.360 nan 0.000 0.452 185 Y N 1.074 121.397 120.300 0.039 0.000 2.097 185 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 185 Y C 2.306 178.282 175.900 0.126 0.000 1.152 185 Y CA 1.905 60.100 58.100 0.159 0.000 1.136 185 Y CB -0.298 38.217 38.460 0.092 0.000 0.975 185 Y HN 0.007 nan 8.280 nan 0.000 0.498 186 L N -1.174 120.073 121.223 0.041 0.000 2.046 186 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 186 L C 2.817 179.633 176.870 -0.090 0.000 1.077 186 L CA 1.579 56.305 54.840 -0.191 0.000 0.747 186 L CB -0.789 41.110 42.059 -0.266 0.000 0.896 186 L HN 0.170 nan 8.230 nan 0.000 0.432 187 S N -0.613 115.049 115.700 -0.063 0.000 2.356 187 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 187 S C 2.209 176.779 174.600 -0.050 0.000 1.032 187 S CA 1.128 59.297 58.200 -0.052 0.000 1.005 187 S CB -0.059 63.110 63.200 -0.051 0.000 0.867 187 S HN 0.275 nan 8.310 nan 0.000 0.449 188 R N -0.325 120.090 120.500 -0.143 0.000 2.115 188 R HA 0.033 4.373 4.340 -0.000 0.000 0.226 188 R C 1.874 177.872 176.300 -0.504 0.000 1.100 188 R CA 1.158 57.058 56.100 -0.335 0.000 0.980 188 R CB -0.402 29.603 30.300 -0.491 0.000 0.875 188 R HN 0.595 nan 8.270 nan 0.000 0.445 189 H N -2.020 116.967 119.070 -0.138 0.000 2.545 189 H HA 0.100 4.656 4.556 -0.000 0.000 0.283 189 H C 0.387 175.725 175.328 0.017 0.000 0.997 189 H CA 0.203 56.139 56.048 -0.187 0.000 1.269 189 H CB 0.128 29.583 29.762 -0.511 0.000 1.451 189 H HN 0.148 nan 8.280 nan 0.000 0.508 190 Y N 2.307 122.575 120.300 -0.054 0.000 2.930 190 Y HA 0.146 4.696 4.550 -0.000 0.000 0.386 190 Y C 0.166 176.080 175.900 0.023 0.000 1.185 190 Y CA -0.330 57.776 58.100 0.011 0.000 1.922 190 Y CB -0.127 38.361 38.460 0.045 0.000 2.006 190 Y HN -0.184 nan 8.280 nan 0.000 0.431 191 K N -0.042 120.425 120.400 0.111 0.000 2.182 191 K HA 0.450 4.770 4.320 -0.000 0.000 0.262 191 K C 0.784 177.425 176.600 0.068 0.000 0.957 191 K CA -0.242 56.099 56.287 0.090 0.000 0.842 191 K CB 1.693 34.229 32.500 0.061 0.000 1.099 191 K HN 0.376 nan 8.250 nan 0.000 0.438 192 A N 4.620 127.492 122.820 0.086 0.000 1.917 192 A HA -0.114 4.205 4.320 -0.000 0.000 0.219 192 A C -0.807 176.799 177.584 0.036 0.000 1.182 192 A CA 1.554 53.634 52.037 0.072 0.000 0.633 192 A CB -1.173 17.881 19.000 0.089 0.000 0.819 192 A HN 0.590 nan 8.150 nan 0.000 0.448 193 P HA -0.088 nan 4.420 nan 0.000 0.222 193 P C 1.072 178.381 177.300 0.014 0.000 1.147 193 P CA 1.023 64.136 63.100 0.021 0.000 0.790 193 P CB -0.032 31.681 31.700 0.023 0.000 0.780 194 R N -1.163 119.342 120.500 0.008 0.000 2.317 194 R HA 0.255 4.595 4.340 -0.000 0.000 0.208 194 R C 0.908 177.197 176.300 -0.020 0.000 0.914 194 R CA 0.234 56.330 56.100 -0.007 0.000 1.060 194 R CB -0.245 30.034 30.300 -0.035 0.000 1.015 194 R HN 0.329 nan 8.270 nan 0.000 0.498 195 M N -1.435 118.157 119.600 -0.013 0.000 2.464 195 M HA 0.549 5.029 4.480 -0.000 0.000 0.308 195 M C -1.018 175.272 176.300 -0.016 0.000 1.127 195 M CA -1.088 54.202 55.300 -0.017 0.000 0.913 195 M CB 2.521 35.100 32.600 -0.035 0.000 1.689 195 M HN -0.358 nan 8.290 nan 0.000 0.445 196 V N 3.337 123.258 119.914 0.012 0.000 2.487 196 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 196 V C -0.935 175.171 176.094 0.019 0.000 1.028 196 V CA -0.700 61.602 62.300 0.004 0.000 0.860 196 V CB 1.841 33.678 31.823 0.025 0.000 0.991 196 V HN 0.855 nan 8.190 nan 0.000 0.427 197 L N 5.122 126.290 121.223 -0.092 0.000 2.255 197 L HA 0.841 5.181 4.340 -0.000 0.000 0.289 197 L C 0.282 177.149 176.870 -0.005 0.000 1.046 197 L CA 0.263 55.050 54.840 -0.087 0.000 0.816 197 L CB 0.655 42.504 42.059 -0.350 0.000 1.197 197 L HN 0.783 nan 8.230 nan 0.000 0.427 198 A N 4.564 127.442 122.820 0.095 0.000 2.337 198 A HA 0.959 5.279 4.320 -0.000 0.000 0.329 198 A C -0.659 176.965 177.584 0.066 0.000 1.146 198 A CA -0.032 52.018 52.037 0.022 0.000 0.800 198 A CB 1.310 20.223 19.000 -0.145 0.000 1.220 198 A HN 1.037 nan 8.150 nan 0.000 0.472 199 A N 0.723 123.558 122.820 0.025 0.000 2.486 199 A HA 0.866 5.186 4.320 -0.000 0.000 0.300 199 A C -0.475 177.117 177.584 0.014 0.000 1.048 199 A CA 0.061 52.124 52.037 0.043 0.000 0.696 199 A CB 1.499 20.534 19.000 0.059 0.000 1.278 199 A HN 2.389 nan 8.150 nan 0.000 0.405 200 A N 0.919 123.749 122.820 0.017 0.000 2.353 200 A HA 0.946 5.266 4.320 -0.000 0.000 0.299 200 A C 0.316 177.912 177.584 0.020 0.000 1.089 200 A CA 0.320 52.360 52.037 0.006 0.000 0.736 200 A CB 0.930 19.917 19.000 -0.022 0.000 1.195 200 A HN 2.759 nan 8.150 nan 0.000 0.447 201 G N 0.761 109.574 108.800 0.021 0.000 2.470 201 G HA2 0.439 4.399 3.960 -0.000 0.000 0.145 201 G HA3 0.439 4.399 3.960 -0.000 0.000 0.145 201 G C 0.334 175.248 174.900 0.024 0.000 1.223 201 G CA 0.188 45.301 45.100 0.021 0.000 1.058 201 G HN 1.602 nan 8.290 nan 0.000 0.469 202 G N 1.069 109.884 108.800 0.026 0.000 3.458 202 G HA2 0.647 4.606 3.960 -0.000 0.000 0.256 202 G HA3 0.647 4.606 3.960 -0.000 0.000 0.256 202 G C 0.006 174.923 174.900 0.028 0.000 0.938 202 G CA 0.785 45.900 45.100 0.024 0.000 1.890 202 G HN 1.471 nan 8.290 nan 0.000 0.639 203 L N -3.249 117.993 121.223 0.031 0.000 2.424 203 L HA 0.749 5.089 4.340 -0.000 0.000 0.258 203 L C -0.602 176.293 176.870 0.041 0.000 0.995 203 L CA -1.310 53.551 54.840 0.035 0.000 0.821 203 L CB 1.852 43.934 42.059 0.039 0.000 1.383 203 L HN -0.051 nan 8.230 nan 0.000 0.410 204 E N 0.067 120.292 120.200 0.041 0.000 2.343 204 E HA 0.102 4.452 4.350 -0.000 0.000 0.269 204 E C -0.025 176.618 176.600 0.072 0.000 1.047 204 E CA -0.263 56.171 56.400 0.057 0.000 0.874 204 E CB 1.364 31.090 29.700 0.045 0.000 1.033 204 E HN 0.770 nan 8.360 nan 0.000 0.409 205 H N 3.599 122.672 119.070 0.005 0.000 2.319 205 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 205 H C 1.906 177.237 175.328 0.006 0.000 1.092 205 H CA 1.932 57.981 56.048 0.002 0.000 1.302 205 H CB 0.331 30.090 29.762 -0.006 0.000 1.373 205 H HN 0.431 nan 8.280 nan 0.000 0.497 206 R N -0.048 120.476 120.500 0.040 0.000 2.119 206 R HA -0.241 4.099 4.340 -0.000 0.000 0.246 206 R C 2.541 178.811 176.300 -0.050 0.000 1.146 206 R CA 2.131 58.227 56.100 -0.007 0.000 0.962 206 R CB -0.255 30.066 30.300 0.036 0.000 0.863 206 R HN 0.561 nan 8.270 nan 0.000 0.442 207 Q N 0.273 120.056 119.800 -0.028 0.000 2.079 207 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 207 Q C 2.233 178.216 176.000 -0.029 0.000 0.974 207 Q CA 1.027 56.821 55.803 -0.015 0.000 0.840 207 Q CB 0.005 28.748 28.738 0.008 0.000 0.898 207 Q HN 0.383 nan 8.270 nan 0.000 0.430 208 L N 0.638 121.819 121.223 -0.070 0.000 2.046 208 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 208 L C 2.378 179.169 176.870 -0.130 0.000 1.077 208 L CA 1.096 55.882 54.840 -0.089 0.000 0.747 208 L CB -0.383 41.603 42.059 -0.122 0.000 0.896 208 L HN 0.422 nan 8.230 nan 0.000 0.432 209 L N -0.533 120.547 121.223 -0.240 0.000 2.042 209 L HA -0.308 4.032 4.340 -0.000 0.000 0.210 209 L C 2.278 179.104 176.870 -0.073 0.000 1.076 209 L CA 1.707 56.437 54.840 -0.184 0.000 0.749 209 L CB -0.429 41.505 42.059 -0.208 0.000 0.893 209 L HN 0.384 nan 8.230 nan 0.000 0.432 210 D N -0.325 120.043 120.400 -0.053 0.000 2.117 210 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 210 D C 2.275 178.564 176.300 -0.019 0.000 0.987 210 D CA 1.392 55.375 54.000 -0.028 0.000 0.829 210 D CB 0.070 40.858 40.800 -0.020 0.000 0.961 210 D HN 0.352 nan 8.370 nan 0.000 0.460 211 L N 0.807 122.043 121.223 0.022 0.000 2.093 211 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 211 L C 2.683 179.670 176.870 0.196 0.000 1.085 211 L CA 0.774 55.679 54.840 0.108 0.000 0.755 211 L CB -0.333 41.842 42.059 0.193 0.000 0.904 211 L HN -0.057 nan 8.230 nan 0.000 0.435 212 A N -0.382 122.524 122.820 0.143 0.000 1.908 212 A HA -0.294 4.025 4.320 -0.000 0.000 0.218 212 A C 2.260 179.943 177.584 0.165 0.000 1.181 212 A CA 1.902 54.039 52.037 0.166 0.000 0.627 212 A CB -0.524 18.454 19.000 -0.036 0.000 0.818 212 A HN 0.438 nan 8.150 nan 0.000 0.445 213 Q N -0.871 118.962 119.800 0.055 0.000 2.167 213 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 213 Q C 2.100 178.087 176.000 -0.022 0.000 0.970 213 Q CA 1.600 57.417 55.803 0.025 0.000 0.855 213 Q CB -0.066 28.670 28.738 -0.002 0.000 0.911 213 Q HN 0.692 nan 8.270 nan 0.000 0.438 214 K N -1.106 119.224 120.400 -0.118 0.000 2.025 214 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 214 K C 1.011 177.405 176.600 -0.342 0.000 1.049 214 K CA 1.655 57.736 56.287 -0.344 0.000 0.933 214 K CB 0.104 32.200 32.500 -0.674 0.000 0.714 214 K HN 0.372 nan 8.250 nan 0.000 0.438 215 H N -3.121 115.993 119.070 0.074 0.000 3.058 215 H HA 0.157 4.713 4.556 -0.000 0.000 0.258 215 H C 0.495 175.714 175.328 -0.182 0.000 1.015 215 H CA 0.065 56.079 56.048 -0.057 0.000 1.210 215 H CB 0.645 30.347 29.762 -0.099 0.000 1.481 215 H HN 0.047 nan 8.280 nan 0.000 0.492 216 F N 0.066 120.071 119.950 0.091 0.000 2.682 216 F HA 0.211 4.738 4.527 -0.000 0.000 0.308 216 F C 1.023 176.846 175.800 0.038 0.000 1.093 216 F CA -0.197 57.842 58.000 0.065 0.000 1.244 216 F CB 0.801 39.839 39.000 0.063 0.000 1.052 216 F HN -0.127 nan 8.300 nan 0.000 0.573 217 S N 0.452 116.251 115.700 0.165 0.000 2.546 217 S HA 0.352 4.822 4.470 -0.000 0.000 0.290 217 S C 1.042 175.682 174.600 0.066 0.000 1.290 217 S CA 0.789 59.043 58.200 0.091 0.000 1.069 217 S CB -0.063 63.165 63.200 0.046 0.000 0.846 217 S HN 0.802 nan 8.310 nan 0.000 0.495 218 G N 4.247 113.086 108.800 0.065 0.000 2.298 218 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.287 218 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.287 218 G C 0.383 175.314 174.900 0.052 0.000 1.075 218 G CA 0.382 45.512 45.100 0.051 0.000 0.960 218 G HN 0.697 nan 8.290 nan 0.000 0.502 219 L N -0.506 120.768 121.223 0.085 0.000 2.102 219 L HA 0.276 4.616 4.340 -0.000 0.000 0.202 219 L C 2.492 179.420 176.870 0.098 0.000 1.076 219 L CA 2.036 56.929 54.840 0.089 0.000 0.761 219 L CB 0.152 42.294 42.059 0.138 0.000 0.921 219 L HN 0.433 nan 8.230 nan 0.000 0.444 220 S N -1.687 114.081 115.700 0.114 0.000 2.787 220 S HA 0.159 4.628 4.470 -0.000 0.000 0.255 220 S C 1.515 176.186 174.600 0.119 0.000 1.051 220 S CA 0.303 58.588 58.200 0.142 0.000 1.124 220 S CB 0.431 63.702 63.200 0.119 0.000 1.104 220 S HN 0.338 nan 8.310 nan 0.000 0.623 221 G N 1.056 109.911 108.800 0.093 0.000 2.776 221 G HA2 0.046 4.006 3.960 -0.000 0.000 0.209 221 G HA3 0.046 4.006 3.960 -0.000 0.000 0.209 221 G C 0.960 175.898 174.900 0.065 0.000 1.145 221 G CA 1.247 46.388 45.100 0.068 0.000 0.791 221 G HN 0.606 nan 8.290 nan 0.000 0.530 222 T N -4.026 110.582 114.554 0.090 0.000 3.009 222 T HA 0.182 4.532 4.350 -0.000 0.000 0.267 222 T C 1.390 176.161 174.700 0.117 0.000 0.942 222 T CA -0.299 61.853 62.100 0.087 0.000 0.883 222 T CB -0.036 68.877 68.868 0.076 0.000 1.192 222 T HN 0.224 nan 8.240 nan 0.000 0.524 223 Y N 3.147 123.451 120.300 0.007 0.000 2.304 223 Y HA 0.088 4.638 4.550 -0.000 0.000 0.265 223 Y C 1.789 177.690 175.900 0.002 0.000 1.074 223 Y CA 2.130 60.232 58.100 0.003 0.000 1.102 223 Y CB -0.137 38.325 38.460 0.003 0.000 1.037 223 Y HN 0.265 nan 8.280 nan 0.000 0.484 224 D N -0.565 119.831 120.400 -0.008 0.000 4.312 224 D HA -0.424 4.215 4.640 -0.000 0.000 0.345 224 D C 0.344 176.406 176.300 -0.397 0.000 0.718 224 D CA 1.840 55.772 54.000 -0.113 0.000 1.584 224 D CB -0.992 39.779 40.800 -0.049 0.000 0.871 224 D HN 0.491 nan 8.370 nan 0.000 0.448 225 E N -0.795 119.132 120.200 -0.456 0.000 8.961 225 E HA -0.094 4.256 4.350 -0.000 0.000 0.470 225 E C -1.016 175.411 176.600 -0.288 0.000 1.290 225 E CA 0.989 57.066 56.400 -0.538 0.000 2.247 225 E CB -0.444 28.552 29.700 -1.173 0.000 1.017 225 E HN 0.506 nan 8.360 nan 0.000 0.265 226 D N 0.428 120.707 120.400 -0.202 0.000 2.363 226 D HA 0.426 5.066 4.640 -0.000 0.000 0.240 226 D C -0.151 176.108 176.300 -0.068 0.000 1.236 226 D CA 1.179 55.117 54.000 -0.104 0.000 0.927 226 D CB 0.390 41.146 40.800 -0.074 0.000 1.150 226 D HN 0.947 nan 8.370 nan 0.000 0.458 227 A N 0.515 123.312 122.820 -0.038 0.000 1.786 227 A HA -0.129 4.191 4.320 -0.000 0.000 0.237 227 A C -0.246 177.322 177.584 -0.026 0.000 1.309 227 A CA 0.345 52.369 52.037 -0.020 0.000 0.713 227 A CB -1.619 17.377 19.000 -0.007 0.000 1.194 227 A HN 0.216 nan 8.150 nan 0.000 0.252 228 V N 3.573 123.476 119.914 -0.018 0.000 2.630 228 V HA 0.759 4.879 4.120 -0.000 0.000 0.305 228 V C -1.508 174.605 176.094 0.031 0.000 1.046 228 V CA -1.155 61.144 62.300 -0.002 0.000 0.934 228 V CB 1.401 33.226 31.823 0.003 0.000 1.003 228 V HN 0.848 nan 8.190 nan 0.000 0.451 229 P HA 0.526 nan 4.420 nan 0.000 0.298 229 P C -0.371 177.010 177.300 0.134 0.000 1.314 229 P CA -0.436 62.719 63.100 0.093 0.000 0.854 229 P CB 0.972 32.736 31.700 0.108 0.000 1.019 230 T N 1.647 116.264 114.554 0.104 0.000 2.856 230 T HA 0.183 4.533 4.350 -0.000 0.000 0.306 230 T C 0.600 175.346 174.700 0.077 0.000 1.062 230 T CA -0.487 61.680 62.100 0.112 0.000 1.083 230 T CB 0.209 69.124 68.868 0.078 0.000 0.984 230 T HN 0.227 nan 8.240 nan 0.000 0.542 231 L N 2.887 124.130 121.223 0.033 0.000 2.500 231 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 231 L C 1.159 178.013 176.870 -0.028 0.000 1.149 231 L CA -0.560 54.236 54.840 -0.074 0.000 0.897 231 L CB -0.007 41.939 42.059 -0.189 0.000 1.178 231 L HN 0.830 nan 8.230 nan 0.000 0.473 232 S N 4.079 119.763 115.700 -0.028 0.000 2.552 232 S HA 0.223 4.693 4.470 -0.000 0.000 0.289 232 S C -2.158 172.431 174.600 -0.018 0.000 1.304 232 S CA -1.316 56.878 58.200 -0.010 0.000 1.063 232 S CB 0.065 63.262 63.200 -0.004 0.000 0.848 232 S HN 0.362 nan 8.310 nan 0.000 0.499 233 P HA 0.255 nan 4.420 nan 0.000 0.268 233 P C -0.948 176.372 177.300 0.033 0.000 1.205 233 P CA -0.573 62.545 63.100 0.030 0.000 0.771 233 P CB 0.236 31.971 31.700 0.057 0.000 0.858 234 C N 3.754 123.080 119.300 0.043 0.000 2.239 234 C HA 0.317 4.777 4.460 -0.000 0.000 0.323 234 C C 0.919 176.055 174.990 0.245 0.000 1.205 234 C CA -0.675 58.392 59.018 0.081 0.000 1.584 234 C CB -0.921 26.765 27.740 -0.089 0.000 2.201 234 C HN 0.596 nan 8.230 nan 0.000 0.475 235 R N 2.504 123.127 120.500 0.205 0.000 2.486 235 R HA -0.028 4.312 4.340 -0.000 0.000 0.304 235 R C -0.493 175.999 176.300 0.320 0.000 0.913 235 R CA 0.344 56.577 56.100 0.222 0.000 1.124 235 R CB 0.127 30.504 30.300 0.129 0.000 0.891 235 R HN 0.715 nan 8.270 nan 0.000 0.410 236 F N 3.509 123.532 119.950 0.121 0.000 2.399 236 F HA 0.209 4.736 4.527 -0.000 0.000 0.342 236 F C -0.341 175.415 175.800 -0.074 0.000 1.106 236 F CA 0.289 58.247 58.000 -0.069 0.000 1.196 236 F CB 1.335 40.279 39.000 -0.093 0.000 1.163 236 F HN 0.394 nan 8.300 nan 0.000 0.547 237 T N 4.621 118.901 114.554 -0.456 0.000 2.847 237 T HA 0.363 4.713 4.350 -0.000 0.000 0.291 237 T C 0.045 174.487 174.700 -0.430 0.000 0.998 237 T CA -0.547 61.390 62.100 -0.272 0.000 0.967 237 T CB 1.244 69.980 68.868 -0.221 0.000 0.954 237 T HN 0.921 nan 8.240 nan 0.000 0.441 238 G N 2.911 111.710 108.800 -0.002 0.000 2.255 238 G HA2 0.427 4.387 3.960 -0.000 0.000 0.267 238 G HA3 0.427 4.387 3.960 -0.000 0.000 0.267 238 G C 0.114 174.908 174.900 -0.176 0.000 1.177 238 G CA -0.077 45.077 45.100 0.090 0.000 1.027 238 G HN 0.950 nan 8.290 nan 0.000 0.437 239 S N 1.231 116.774 115.700 -0.262 0.000 2.636 239 S HA 0.645 5.115 4.470 -0.000 0.000 0.266 239 S C -1.178 173.266 174.600 -0.260 0.000 1.147 239 S CA -1.021 56.937 58.200 -0.402 0.000 0.815 239 S CB 2.082 65.101 63.200 -0.301 0.000 1.119 239 S HN 0.763 nan 8.310 nan 0.000 0.470 240 Q N 0.302 119.961 119.800 -0.235 0.000 2.289 240 Q HA 0.695 5.035 4.340 -0.000 0.000 0.270 240 Q C -1.984 173.960 176.000 -0.093 0.000 1.038 240 Q CA -0.639 55.125 55.803 -0.064 0.000 0.812 240 Q CB 1.958 30.719 28.738 0.038 0.000 1.300 240 Q HN 0.822 nan 8.270 nan 0.000 0.427 241 I N 3.038 123.565 120.570 -0.072 0.000 2.406 241 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 241 I C -1.396 174.693 176.117 -0.046 0.000 0.999 241 I CA -0.628 60.598 61.300 -0.123 0.000 1.124 241 I CB 1.018 38.873 38.000 -0.242 0.000 1.289 241 I HN 0.756 nan 8.210 nan 0.000 0.441 242 C N 6.262 125.539 119.300 -0.039 0.000 2.521 242 C HA 0.274 4.734 4.460 -0.000 0.000 0.291 242 C C 0.072 175.119 174.990 0.096 0.000 1.074 242 C CA -0.506 58.547 59.018 0.060 0.000 1.495 242 C CB -0.803 26.974 27.740 0.063 0.000 1.862 242 C HN 0.697 nan 8.230 nan 0.000 0.418 243 H N 2.591 121.710 119.070 0.082 0.000 3.118 243 H HA 0.268 4.824 4.556 -0.000 0.000 0.266 243 H C 0.790 176.300 175.328 0.303 0.000 1.465 243 H CA -0.436 55.721 56.048 0.181 0.000 1.460 243 H CB 0.040 29.942 29.762 0.233 0.000 1.661 243 H HN 0.537 nan 8.280 nan 0.000 0.516 244 R N 3.238 123.954 120.500 0.361 0.000 2.370 244 R HA 0.056 4.396 4.340 -0.000 0.000 0.309 244 R C -0.875 175.615 176.300 0.318 0.000 1.059 244 R CA 0.110 56.371 56.100 0.269 0.000 0.981 244 R CB 0.353 30.743 30.300 0.149 0.000 0.972 244 R HN 0.526 nan 8.270 nan 0.000 0.437 245 E N 3.908 124.239 120.200 0.218 0.000 2.642 245 E HA 0.116 4.466 4.350 -0.000 0.000 0.284 245 E C -0.862 175.745 176.600 0.011 0.000 1.039 245 E CA -0.336 56.141 56.400 0.127 0.000 0.777 245 E CB 0.993 30.752 29.700 0.099 0.000 1.473 245 E HN 0.635 nan 8.360 nan 0.000 0.388 246 D N 1.463 121.875 120.400 0.019 0.000 2.348 246 D HA -0.024 4.616 4.640 -0.000 0.000 0.216 246 D C 1.663 177.935 176.300 -0.046 0.000 0.970 246 D CA 0.855 54.841 54.000 -0.022 0.000 0.889 246 D CB 0.203 40.993 40.800 -0.017 0.000 0.912 246 D HN 0.617 nan 8.370 nan 0.000 0.524 247 G N 0.014 108.795 108.800 -0.032 0.000 2.509 247 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.218 247 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.218 247 G C 0.688 175.550 174.900 -0.063 0.000 1.124 247 G CA 0.068 45.146 45.100 -0.037 0.000 0.776 247 G HN 0.220 nan 8.290 nan 0.000 0.547 248 L N 1.239 122.402 121.223 -0.101 0.000 2.305 248 L HA 0.250 4.590 4.340 -0.000 0.000 0.281 248 L C -0.941 175.871 176.870 -0.097 0.000 1.085 248 L CA -1.794 52.963 54.840 -0.139 0.000 0.813 248 L CB 1.977 43.863 42.059 -0.288 0.000 1.157 248 L HN -0.042 nan 8.230 nan 0.000 0.436 249 P HA 0.015 nan 4.420 nan 0.000 0.227 249 P C -0.072 177.231 177.300 0.004 0.000 1.161 249 P CA 0.931 64.013 63.100 -0.029 0.000 0.788 249 P CB 0.629 32.321 31.700 -0.013 0.000 0.822 250 L N -0.815 120.417 121.223 0.015 0.000 2.422 250 L HA 0.631 4.971 4.340 -0.000 0.000 0.264 250 L C -0.164 176.756 176.870 0.085 0.000 0.984 250 L CA -1.448 53.429 54.840 0.062 0.000 0.819 250 L CB 2.191 44.296 42.059 0.077 0.000 1.330 250 L HN -0.253 nan 8.230 nan 0.000 0.410 251 A N 0.857 123.735 122.820 0.097 0.000 2.401 251 A HA 0.508 4.827 4.320 -0.000 0.000 0.259 251 A C -0.943 176.711 177.584 0.118 0.000 1.103 251 A CA -0.016 52.088 52.037 0.112 0.000 0.789 251 A CB -0.158 18.915 19.000 0.122 0.000 1.035 251 A HN 0.711 nan 8.150 nan 0.000 0.491 252 H N 0.373 119.448 119.070 0.008 0.000 2.481 252 H HA 0.550 5.106 4.556 -0.000 0.000 0.333 252 H C -0.686 174.602 175.328 -0.067 0.000 1.066 252 H CA -0.182 55.872 56.048 0.010 0.000 1.209 252 H CB 1.598 31.474 29.762 0.189 0.000 1.445 252 H HN 0.357 nan 8.280 nan 0.000 0.488 253 V N 2.357 122.076 119.914 -0.325 0.000 2.588 253 V HA 0.744 4.864 4.120 -0.000 0.000 0.304 253 V C -0.310 175.545 176.094 -0.399 0.000 1.042 253 V CA -0.867 61.157 62.300 -0.459 0.000 0.877 253 V CB 1.647 32.937 31.823 -0.888 0.000 0.996 253 V HN 0.918 nan 8.190 nan 0.000 0.425 254 A N 5.340 128.095 122.820 -0.108 0.000 2.343 254 A HA 0.940 5.260 4.320 -0.000 0.000 0.316 254 A C -1.056 176.577 177.584 0.083 0.000 1.104 254 A CA -0.542 51.499 52.037 0.007 0.000 0.768 254 A CB 1.288 20.150 19.000 -0.231 0.000 1.213 254 A HN 0.997 nan 8.150 nan 0.000 0.456 255 I N 1.648 122.354 120.570 0.227 0.000 2.534 255 I HA 0.772 4.942 4.170 -0.000 0.000 0.288 255 I C -0.507 175.807 176.117 0.328 0.000 1.077 255 I CA -0.352 61.114 61.300 0.276 0.000 1.051 255 I CB 1.749 39.935 38.000 0.310 0.000 1.234 255 I HN 0.889 nan 8.210 nan 0.000 0.425 256 A N 6.916 129.901 122.820 0.275 0.000 2.455 256 A HA 0.711 5.031 4.320 -0.000 0.000 0.300 256 A C -0.958 176.721 177.584 0.158 0.000 1.040 256 A CA -0.522 51.631 52.037 0.194 0.000 0.697 256 A CB 1.530 20.753 19.000 0.371 0.000 1.265 256 A HN 0.885 nan 8.150 nan 0.000 0.407 257 V N -0.275 119.555 119.914 -0.140 0.000 3.170 257 V HA 0.529 4.648 4.120 -0.000 0.000 0.309 257 V C 0.506 176.245 176.094 -0.592 0.000 1.071 257 V CA -0.702 61.380 62.300 -0.363 0.000 1.063 257 V CB 1.013 32.504 31.823 -0.552 0.000 1.123 257 V HN 0.928 nan 8.190 nan 0.000 0.464 258 E N 1.604 121.080 120.200 -1.207 0.000 2.341 258 E HA 0.271 4.621 4.350 -0.000 0.000 0.256 258 E C 0.649 176.995 176.600 -0.424 0.000 1.125 258 E CA 0.169 56.003 56.400 -0.943 0.000 0.939 258 E CB 0.063 29.118 29.700 -1.074 0.000 0.991 258 E HN 1.070 nan 8.360 nan 0.000 0.458 259 G N 5.455 114.061 108.800 -0.323 0.000 2.614 259 G HA2 0.126 4.086 3.960 -0.000 0.000 0.239 259 G HA3 0.126 4.086 3.960 -0.000 0.000 0.239 259 G C -2.261 172.468 174.900 -0.284 0.000 1.240 259 G CA -0.919 43.945 45.100 -0.393 0.000 0.842 259 G HN 0.442 nan 8.290 nan 0.000 0.584 260 P HA 0.283 nan 4.420 nan 0.000 0.279 260 P C 0.657 177.897 177.300 -0.099 0.000 1.276 260 P CA -0.212 62.765 63.100 -0.205 0.000 0.801 260 P CB 0.631 32.088 31.700 -0.405 0.000 1.127 261 G N -1.124 107.704 108.800 0.046 0.000 2.636 261 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.246 261 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.246 261 G C 0.366 175.353 174.900 0.144 0.000 1.216 261 G CA -0.534 44.624 45.100 0.096 0.000 0.854 261 G HN 0.520 nan 8.290 nan 0.000 0.572 262 W N 0.769 122.141 121.300 0.121 0.000 2.219 262 W HA -0.375 4.285 4.660 -0.000 0.000 0.341 262 W C 2.798 179.512 176.519 0.324 0.000 1.395 262 W CA 1.973 59.414 57.345 0.160 0.000 1.404 262 W CB -0.394 29.092 29.460 0.042 0.000 1.089 262 W HN 0.587 nan 8.180 nan 0.000 0.481 263 A N -1.752 121.381 122.820 0.522 0.000 2.015 263 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 263 A C 0.992 178.780 177.584 0.339 0.000 1.163 263 A CA 1.007 53.302 52.037 0.429 0.000 0.646 263 A CB -0.826 18.349 19.000 0.291 0.000 0.806 263 A HN 0.331 nan 8.150 nan 0.000 0.448 264 H N 0.050 119.259 119.070 0.232 0.000 2.767 264 H HA 0.186 4.741 4.556 -0.000 0.000 0.316 264 H C -1.774 173.645 175.328 0.150 0.000 1.059 264 H CA -1.592 54.550 56.048 0.157 0.000 1.461 264 H CB 1.299 31.128 29.762 0.112 0.000 1.475 264 H HN 0.051 nan 8.280 nan 0.000 0.531 265 P HA -0.124 nan 4.420 nan 0.000 0.220 265 P C 0.496 177.932 177.300 0.226 0.000 1.148 265 P CA 1.202 64.394 63.100 0.154 0.000 0.803 265 P CB 0.206 31.937 31.700 0.052 0.000 0.782 266 D N -2.492 118.113 120.400 0.343 0.000 2.340 266 D HA -0.053 4.587 4.640 -0.000 0.000 0.220 266 D C 1.380 177.731 176.300 0.085 0.000 1.039 266 D CA 0.058 54.196 54.000 0.229 0.000 0.866 266 D CB -1.142 39.820 40.800 0.269 0.000 0.913 266 D HN -0.028 nan 8.370 nan 0.000 0.523 267 N N 0.568 119.311 118.700 0.072 0.000 2.192 267 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 267 N C 1.625 177.151 175.510 0.027 0.000 1.013 267 N CA 0.915 53.968 53.050 0.005 0.000 0.863 267 N CB -0.001 38.525 38.487 0.064 0.000 0.990 267 N HN 0.206 nan 8.380 nan 0.000 0.430 268 V N 1.336 121.306 119.914 0.093 0.000 2.270 268 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 268 V C 2.441 178.576 176.094 0.069 0.000 1.043 268 V CA 1.805 64.159 62.300 0.090 0.000 1.014 268 V CB -0.890 31.036 31.823 0.171 0.000 0.645 268 V HN 0.282 nan 8.190 nan 0.000 0.447 269 A N -0.496 122.373 122.820 0.082 0.000 1.969 269 A HA -0.101 4.218 4.320 -0.000 0.000 0.218 269 A C 2.201 179.827 177.584 0.069 0.000 1.169 269 A CA 1.457 53.541 52.037 0.078 0.000 0.635 269 A CB -0.510 18.546 19.000 0.093 0.000 0.810 269 A HN 0.506 nan 8.150 nan 0.000 0.445 270 L N -0.838 120.411 121.223 0.043 0.000 2.141 270 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 270 L C 2.855 179.751 176.870 0.043 0.000 1.094 270 L CA 1.089 55.945 54.840 0.026 0.000 0.763 270 L CB -0.407 41.591 42.059 -0.102 0.000 0.908 270 L HN 0.446 nan 8.230 nan 0.000 0.437 271 Q N -0.579 119.235 119.800 0.024 0.000 2.123 271 Q HA -0.111 4.229 4.340 -0.000 0.000 0.199 271 Q C 2.431 178.460 176.000 0.049 0.000 0.966 271 Q CA 1.139 56.959 55.803 0.028 0.000 0.845 271 Q CB -0.177 28.555 28.738 -0.010 0.000 0.907 271 Q HN 0.376 nan 8.270 nan 0.000 0.439 272 V N 1.562 121.505 119.914 0.049 0.000 2.282 272 V HA -0.331 3.788 4.120 -0.000 0.000 0.249 272 V C 2.444 178.575 176.094 0.061 0.000 1.057 272 V CA 2.143 64.475 62.300 0.053 0.000 1.032 272 V CB -1.140 30.715 31.823 0.053 0.000 0.645 272 V HN 0.355 nan 8.190 nan 0.000 0.447 273 A N -0.251 122.613 122.820 0.073 0.000 1.902 273 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 273 A C 2.088 179.730 177.584 0.098 0.000 1.181 273 A CA 2.220 54.306 52.037 0.081 0.000 0.623 273 A CB -0.868 18.197 19.000 0.108 0.000 0.818 273 A HN 0.687 nan 8.150 nan 0.000 0.443 274 N N -0.176 118.597 118.700 0.122 0.000 2.166 274 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 274 N C 1.937 177.539 175.510 0.153 0.000 1.019 274 N CA 0.852 53.994 53.050 0.153 0.000 0.856 274 N CB -0.192 38.384 38.487 0.149 0.000 0.993 274 N HN 0.508 nan 8.380 nan 0.000 0.426 275 A N 1.224 124.115 122.820 0.118 0.000 1.933 275 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 275 A C 2.074 179.706 177.584 0.080 0.000 1.175 275 A CA 0.919 53.020 52.037 0.107 0.000 0.628 275 A CB -0.522 18.524 19.000 0.077 0.000 0.814 275 A HN 0.184 nan 8.150 nan 0.000 0.444 276 I N -0.545 120.065 120.570 0.065 0.000 2.163 276 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 276 I C 2.269 178.416 176.117 0.050 0.000 1.085 276 I CA 1.527 62.853 61.300 0.043 0.000 1.347 276 I CB -0.325 37.691 38.000 0.025 0.000 1.044 276 I HN 0.273 nan 8.210 nan 0.000 0.408 277 I N 0.012 120.622 120.570 0.066 0.000 2.315 277 I HA -0.078 4.091 4.170 -0.000 0.000 0.248 277 I C 1.527 177.789 176.117 0.241 0.000 1.117 277 I CA 0.999 62.343 61.300 0.074 0.000 1.404 277 I CB -0.789 37.214 38.000 0.006 0.000 1.071 277 I HN 0.481 nan 8.210 nan 0.000 0.419 278 G N 0.307 109.248 108.800 0.236 0.000 2.645 278 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.239 278 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.239 278 G C -0.388 174.734 174.900 0.369 0.000 1.331 278 G CA 0.194 45.416 45.100 0.204 0.000 0.890 278 G HN 0.690 nan 8.290 nan 0.000 0.572 279 H N -2.337 116.813 119.070 0.133 0.000 2.731 279 H HA 0.822 5.378 4.556 -0.000 0.000 0.368 279 H C -0.689 174.371 175.328 -0.447 0.000 1.168 279 H CA -0.913 55.033 56.048 -0.170 0.000 1.181 279 H CB 1.934 31.719 29.762 0.038 0.000 1.743 279 H HN 1.069 nan 8.280 nan 0.000 0.547 280 Y N 0.267 119.908 120.300 -1.098 0.000 2.588 280 Y HA 0.430 4.980 4.550 -0.000 0.000 0.343 280 Y C -1.924 173.374 175.900 -1.003 0.000 1.065 280 Y CA -0.955 56.456 58.100 -1.150 0.000 1.038 280 Y CB 2.390 40.216 38.460 -1.057 0.000 1.297 280 Y HN 0.963 nan 8.280 nan 0.000 0.467 281 D N 1.678 120.723 120.400 -2.258 0.000 2.736 281 D HA 0.152 4.792 4.640 -0.000 0.000 0.223 281 D C 0.458 175.773 176.300 -1.641 0.000 1.231 281 D CA -0.229 52.908 54.000 -1.440 0.000 0.818 281 D CB 1.970 42.227 40.800 -0.904 0.000 1.587 281 D HN 0.857 nan 8.370 nan 0.000 0.463 282 C N 0.888 119.716 119.300 -0.788 0.000 2.430 282 C HA -0.010 4.450 4.460 -0.000 0.000 0.288 282 C C 1.917 176.771 174.990 -0.227 0.000 1.448 282 C CA 1.240 60.030 59.018 -0.381 0.000 1.784 282 C CB -1.986 25.682 27.740 -0.120 0.000 1.776 282 C HN 0.616 nan 8.230 nan 0.000 0.547 283 T N -4.631 109.793 114.554 -0.218 0.000 3.086 283 T HA 0.205 4.555 4.350 -0.000 0.000 0.250 283 T C 0.123 174.877 174.700 0.091 0.000 1.074 283 T CA -0.140 61.938 62.100 -0.038 0.000 0.988 283 T CB -0.569 68.299 68.868 -0.001 0.000 0.988 283 T HN 0.466 nan 8.240 nan 0.000 0.530 284 Y N 2.597 122.776 120.300 -0.201 0.000 2.511 284 Y HA 0.516 5.066 4.550 -0.000 0.000 0.332 284 Y C 1.454 177.340 175.900 -0.023 0.000 1.177 284 Y CA -1.232 56.802 58.100 -0.110 0.000 1.422 284 Y CB -0.089 38.295 38.460 -0.127 0.000 1.271 284 Y HN 0.273 nan 8.280 nan 0.000 0.550 285 G N 0.894 109.775 108.800 0.135 0.000 2.441 285 G HA2 0.430 4.390 3.960 -0.000 0.000 0.243 285 G HA3 0.430 4.390 3.960 -0.000 0.000 0.243 285 G C 0.276 175.254 174.900 0.130 0.000 1.281 285 G CA 0.123 45.283 45.100 0.099 0.000 0.854 285 G HN 1.209 nan 8.290 nan 0.000 0.560 286 G N 0.476 109.342 108.800 0.110 0.000 3.110 286 G HA2 0.260 4.220 3.960 -0.000 0.000 0.506 286 G HA3 0.260 4.220 3.960 -0.000 0.000 0.506 286 G C 0.847 175.814 174.900 0.112 0.000 1.077 286 G CA 0.094 45.252 45.100 0.098 0.000 0.960 286 G HN 1.394 nan 8.290 nan 0.000 0.434 287 G N 1.581 110.385 108.800 0.007 0.000 2.699 287 G HA2 0.408 4.368 3.960 -0.000 0.000 0.214 287 G HA3 0.408 4.368 3.960 -0.000 0.000 0.214 287 G C 2.004 176.836 174.900 -0.112 0.000 1.350 287 G CA 2.171 47.251 45.100 -0.033 0.000 0.873 287 G HN 1.909 nan 8.290 nan 0.000 0.570 288 A N -0.234 122.434 122.820 -0.253 0.000 2.014 288 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 288 A C 1.991 179.510 177.584 -0.109 0.000 1.163 288 A CA 1.629 53.530 52.037 -0.227 0.000 0.652 288 A CB -0.596 18.230 19.000 -0.290 0.000 0.808 288 A HN 0.653 nan 8.150 nan 0.000 0.449 289 H N -1.225 117.855 119.070 0.016 0.000 2.553 289 H HA 0.335 4.891 4.556 -0.000 0.000 0.265 289 H C -0.027 175.312 175.328 0.018 0.000 0.964 289 H CA -0.605 55.451 56.048 0.014 0.000 1.156 289 H CB 0.077 29.848 29.762 0.015 0.000 1.411 289 H HN 0.289 nan 8.280 nan 0.000 0.558 290 L N 1.050 122.337 121.223 0.106 0.000 2.490 290 L HA -0.065 4.274 4.340 -0.000 0.000 0.274 290 L C 1.221 178.127 176.870 0.059 0.000 1.201 290 L CA -0.158 54.734 54.840 0.087 0.000 0.869 290 L CB 1.005 43.126 42.059 0.104 0.000 1.123 290 L HN 0.261 nan 8.230 nan 0.000 0.484 291 S N 0.893 116.621 115.700 0.047 0.000 2.356 291 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 291 S C 1.022 175.635 174.600 0.023 0.000 1.032 291 S CA 0.887 59.105 58.200 0.029 0.000 1.005 291 S CB -0.071 63.140 63.200 0.019 0.000 0.867 291 S HN 0.742 nan 8.310 nan 0.000 0.449 292 S N 2.467 118.188 115.700 0.035 0.000 2.546 292 S HA 0.080 4.550 4.470 -0.000 0.000 0.290 292 S C -1.759 172.845 174.600 0.008 0.000 1.262 292 S CA -1.363 56.860 58.200 0.038 0.000 1.083 292 S CB 0.703 63.965 63.200 0.104 0.000 0.859 292 S HN 0.021 nan 8.310 nan 0.000 0.495 293 P HA -0.080 nan 4.420 nan 0.000 0.218 293 P C 1.511 178.741 177.300 -0.117 0.000 1.149 293 P CA 0.310 63.369 63.100 -0.069 0.000 0.817 293 P CB 0.084 31.735 31.700 -0.081 0.000 0.785 294 L N 0.129 121.256 121.223 -0.160 0.000 1.994 294 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 294 L C 2.285 179.098 176.870 -0.095 0.000 1.071 294 L CA 2.188 56.861 54.840 -0.280 0.000 0.745 294 L CB -1.641 40.058 42.059 -0.599 0.000 0.892 294 L HN -0.101 nan 8.230 nan 0.000 0.431 295 A N -1.732 121.192 122.820 0.174 0.000 1.908 295 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 295 A C 2.542 180.009 177.584 -0.195 0.000 1.181 295 A CA 2.126 54.224 52.037 0.103 0.000 0.627 295 A CB -1.149 17.958 19.000 0.178 0.000 0.818 295 A HN 0.557 nan 8.150 nan 0.000 0.445 296 S N -0.696 114.944 115.700 -0.101 0.000 2.355 296 S HA -0.097 4.372 4.470 -0.000 0.000 0.222 296 S C 1.880 176.387 174.600 -0.154 0.000 1.031 296 S CA 1.454 59.588 58.200 -0.110 0.000 0.993 296 S CB -0.426 62.743 63.200 -0.051 0.000 0.859 296 S HN 0.432 nan 8.310 nan 0.000 0.453 297 I N 1.569 122.050 120.570 -0.149 0.000 2.353 297 I HA -0.036 4.134 4.170 -0.000 0.000 0.248 297 I C 2.652 178.656 176.117 -0.189 0.000 1.119 297 I CA 1.019 62.231 61.300 -0.146 0.000 1.417 297 I CB -0.387 37.537 38.000 -0.127 0.000 1.078 297 I HN 0.381 nan 8.210 nan 0.000 0.421 298 A N 0.421 123.089 122.820 -0.252 0.000 1.902 298 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 298 A C 2.499 179.871 177.584 -0.354 0.000 1.181 298 A CA 1.797 53.660 52.037 -0.290 0.000 0.623 298 A CB -0.876 17.973 19.000 -0.253 0.000 0.818 298 A HN 0.407 nan 8.150 nan 0.000 0.443 299 A N -1.007 121.501 122.820 -0.519 0.000 1.873 299 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 299 A C 2.316 179.814 177.584 -0.143 0.000 1.186 299 A CA 2.217 54.053 52.037 -0.335 0.000 0.616 299 A CB -1.211 17.599 19.000 -0.317 0.000 0.823 299 A HN 0.419 nan 8.150 nan 0.000 0.442 300 T N 0.659 115.127 114.554 -0.143 0.000 2.777 300 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 300 T C 1.470 176.123 174.700 -0.078 0.000 1.040 300 T CA 1.430 63.472 62.100 -0.096 0.000 1.141 300 T CB -0.282 68.531 68.868 -0.091 0.000 0.868 300 T HN 0.479 nan 8.240 nan 0.000 0.444 301 N N 0.650 119.295 118.700 -0.092 0.000 2.280 301 N HA 0.114 4.854 4.740 -0.000 0.000 0.192 301 N C -0.204 175.264 175.510 -0.070 0.000 1.109 301 N CA 0.109 53.112 53.050 -0.077 0.000 0.855 301 N CB 0.279 38.716 38.487 -0.084 0.000 0.974 301 N HN 0.353 nan 8.380 nan 0.000 0.482 302 K N 0.557 120.917 120.400 -0.065 0.000 3.244 302 K HA -0.135 4.185 4.320 -0.000 0.000 0.270 302 K C 0.465 177.041 176.600 -0.041 0.000 1.016 302 K CA 0.100 56.365 56.287 -0.035 0.000 0.754 302 K CB -1.601 30.890 32.500 -0.015 0.000 1.326 302 K HN 0.236 nan 8.250 nan 0.000 0.465 303 L N -1.389 119.791 121.223 -0.072 0.000 2.591 303 L HA 0.110 4.450 4.340 -0.000 0.000 0.228 303 L C 0.679 177.508 176.870 -0.069 0.000 1.133 303 L CA -0.096 54.685 54.840 -0.097 0.000 0.880 303 L CB 0.632 42.594 42.059 -0.162 0.000 1.033 303 L HN 0.423 nan 8.230 nan 0.000 0.450 304 C N -1.560 117.744 119.300 0.008 0.000 3.181 304 C HA 0.224 4.684 4.460 -0.000 0.000 0.362 304 C C 0.838 175.909 174.990 0.134 0.000 1.125 304 C CA -0.485 58.588 59.018 0.091 0.000 1.265 304 C CB 2.104 29.941 27.740 0.162 0.000 1.632 304 C HN 0.294 nan 8.230 nan 0.000 0.525 305 Q N 1.444 121.310 119.800 0.110 0.000 2.390 305 Q HA 0.340 4.680 4.340 -0.000 0.000 0.216 305 Q C 0.548 176.551 176.000 0.006 0.000 0.916 305 Q CA 1.043 56.883 55.803 0.060 0.000 0.911 305 Q CB 0.543 29.296 28.738 0.026 0.000 1.035 305 Q HN 0.955 nan 8.270 nan 0.000 0.541 306 S N -1.230 114.506 115.700 0.060 0.000 2.565 306 S HA 0.685 5.155 4.470 -0.000 0.000 0.269 306 S C -0.961 173.772 174.600 0.221 0.000 1.153 306 S CA -0.972 57.239 58.200 0.019 0.000 0.835 306 S CB 0.957 64.131 63.200 -0.044 0.000 1.122 306 S HN 0.276 nan 8.310 nan 0.000 0.462 307 F N -0.532 119.511 119.950 0.155 0.000 2.643 307 F HA 0.888 5.415 4.527 -0.000 0.000 0.314 307 F C -1.319 174.645 175.800 0.273 0.000 1.096 307 F CA -1.008 57.119 58.000 0.212 0.000 0.953 307 F CB 1.606 40.709 39.000 0.172 0.000 1.345 307 F HN 0.886 nan 8.300 nan 0.000 0.468 308 Q N 0.611 120.778 119.800 0.612 0.000 2.320 308 Q HA 0.524 4.864 4.340 -0.000 0.000 0.272 308 Q C -1.574 174.784 176.000 0.597 0.000 1.023 308 Q CA -0.999 55.120 55.803 0.528 0.000 0.855 308 Q CB 2.122 31.119 28.738 0.433 0.000 1.367 308 Q HN 0.861 nan 8.270 nan 0.000 0.406 309 T N 0.108 114.956 114.554 0.490 0.000 2.904 309 T HA 0.703 5.053 4.350 -0.000 0.000 0.290 309 T C -0.199 174.726 174.700 0.376 0.000 1.018 309 T CA -0.434 61.868 62.100 0.338 0.000 1.075 309 T CB 0.237 69.278 68.868 0.288 0.000 0.986 309 T HN 0.535 nan 8.240 nan 0.000 0.523 310 F N -0.683 119.437 119.950 0.284 0.000 2.601 310 F HA 0.753 5.280 4.527 -0.000 0.000 0.309 310 F C -0.935 174.935 175.800 0.116 0.000 1.089 310 F CA -1.559 56.553 58.000 0.188 0.000 0.940 310 F CB 1.653 40.798 39.000 0.241 0.000 1.273 310 F HN 0.551 nan 8.300 nan 0.000 0.450 311 N N 2.786 121.649 118.700 0.270 0.000 2.762 311 N HA 0.430 5.170 4.740 -0.000 0.000 0.252 311 N C -1.752 173.748 175.510 -0.016 0.000 1.269 311 N CA -0.267 52.837 53.050 0.090 0.000 0.799 311 N CB 0.562 39.024 38.487 -0.041 0.000 1.173 311 N HN 0.718 nan 8.380 nan 0.000 0.516 312 I N 1.910 122.510 120.570 0.050 0.000 2.471 312 I HA 0.199 4.369 4.170 -0.000 0.000 0.286 312 I C -0.052 175.770 176.117 -0.492 0.000 1.079 312 I CA -0.347 60.817 61.300 -0.225 0.000 1.398 312 I CB 0.468 38.405 38.000 -0.105 0.000 1.403 312 I HN 0.381 nan 8.210 nan 0.000 0.530 313 C N 6.388 125.133 119.300 -0.925 0.000 2.351 313 C HA 0.587 5.047 4.460 -0.000 0.000 0.326 313 C C -0.157 173.946 174.990 -1.479 0.000 1.272 313 C CA -0.827 57.457 59.018 -1.223 0.000 1.650 313 C CB -0.275 26.462 27.740 -1.672 0.000 2.257 313 C HN 0.566 nan 8.230 nan 0.000 0.505 314 Y N 0.477 120.511 120.300 -0.444 0.000 2.650 314 Y HA 0.600 5.150 4.550 -0.000 0.000 0.331 314 Y C 0.707 176.644 175.900 0.063 0.000 1.082 314 Y CA -1.082 56.949 58.100 -0.114 0.000 1.171 314 Y CB 0.733 39.138 38.460 -0.091 0.000 1.326 314 Y HN 0.728 nan 8.280 nan 0.000 0.513 315 A N 1.307 124.392 122.820 0.442 0.000 2.513 315 A HA 0.105 4.425 4.320 -0.000 0.000 0.274 315 A C 0.318 178.018 177.584 0.194 0.000 1.115 315 A CA 0.690 52.920 52.037 0.322 0.000 0.792 315 A CB -0.967 18.169 19.000 0.227 0.000 1.053 315 A HN 0.940 nan 8.150 nan 0.000 0.515 316 D N -0.225 120.291 120.400 0.192 0.000 3.006 316 D HA -0.137 4.503 4.640 -0.000 0.000 0.205 316 D C 0.283 176.664 176.300 0.135 0.000 1.075 316 D CA 1.998 56.092 54.000 0.156 0.000 1.000 316 D CB -1.183 39.699 40.800 0.136 0.000 1.097 316 D HN 0.772 nan 8.370 nan 0.000 0.426 317 T N -1.545 113.091 114.554 0.137 0.000 2.821 317 T HA 0.643 4.993 4.350 -0.000 0.000 0.306 317 T C -0.786 174.008 174.700 0.156 0.000 1.313 317 T CA 0.191 62.397 62.100 0.176 0.000 1.012 317 T CB 2.191 71.234 68.868 0.292 0.000 1.298 317 T HN 0.221 nan 8.240 nan 0.000 0.502 318 G N 0.758 109.679 108.800 0.202 0.000 2.645 318 G HA2 0.645 4.605 3.960 -0.000 0.000 0.292 318 G HA3 0.645 4.605 3.960 -0.000 0.000 0.292 318 G C -2.073 172.999 174.900 0.288 0.000 1.415 318 G CA -0.715 44.473 45.100 0.148 0.000 0.785 318 G HN 0.789 nan 8.290 nan 0.000 0.483 319 L N 0.719 122.081 121.223 0.232 0.000 2.316 319 L HA 0.551 4.891 4.340 -0.000 0.000 0.280 319 L C -0.906 176.142 176.870 0.296 0.000 1.006 319 L CA -0.673 54.349 54.840 0.304 0.000 0.836 319 L CB 1.645 43.924 42.059 0.366 0.000 1.221 319 L HN 0.383 nan 8.230 nan 0.000 0.418 320 L N 3.760 125.009 121.223 0.044 0.000 2.319 320 L HA 0.958 5.298 4.340 -0.000 0.000 0.281 320 L C 0.062 176.758 176.870 -0.289 0.000 1.005 320 L CA 0.410 55.147 54.840 -0.171 0.000 0.828 320 L CB 1.312 43.120 42.059 -0.419 0.000 1.227 320 L HN 0.646 nan 8.230 nan 0.000 0.415 321 G N 3.163 111.642 108.800 -0.534 0.000 2.609 321 G HA2 0.608 4.567 3.960 -0.000 0.000 0.082 321 G HA3 0.608 4.567 3.960 -0.000 0.000 0.082 321 G C -1.613 172.898 174.900 -0.648 0.000 1.075 321 G CA 0.133 45.046 45.100 -0.312 0.000 1.172 321 G HN 1.130 nan 8.290 nan 0.000 0.532 322 A N -0.744 121.805 122.820 -0.452 0.000 2.589 322 A HA 0.746 5.065 4.320 -0.000 0.000 0.296 322 A C -1.451 176.388 177.584 0.426 0.000 1.062 322 A CA 0.027 52.096 52.037 0.053 0.000 0.686 322 A CB 1.475 20.600 19.000 0.208 0.000 1.282 322 A HN 1.868 nan 8.150 nan 0.000 0.404 323 H N 0.726 120.122 119.070 0.545 0.000 2.572 323 H HA 0.830 5.386 4.556 -0.000 0.000 0.359 323 H C -1.062 174.517 175.328 0.417 0.000 1.134 323 H CA -0.879 55.420 56.048 0.419 0.000 1.187 323 H CB 1.145 31.284 29.762 0.629 0.000 1.597 323 H HN 1.022 nan 8.280 nan 0.000 0.524 324 F N 1.863 121.541 119.950 -0.453 0.000 2.662 324 F HA 0.698 5.225 4.527 -0.000 0.000 0.312 324 F C -2.132 173.353 175.800 -0.524 0.000 1.113 324 F CA -1.178 56.610 58.000 -0.353 0.000 0.951 324 F CB 0.843 39.804 39.000 -0.065 0.000 1.344 324 F HN 0.323 nan 8.300 nan 0.000 0.462 325 V N 1.801 121.685 119.914 -0.050 0.000 2.525 325 V HA 0.691 4.811 4.120 -0.000 0.000 0.299 325 V C -0.556 175.573 176.094 0.058 0.000 1.034 325 V CA -0.611 61.566 62.300 -0.205 0.000 0.863 325 V CB 1.211 32.826 31.823 -0.347 0.000 0.999 325 V HN 1.345 nan 8.190 nan 0.000 0.423 326 C N 0.955 120.309 119.300 0.092 0.000 3.285 326 C HA 0.685 5.145 4.460 -0.000 0.000 0.325 326 C C -0.414 174.636 174.990 0.100 0.000 1.304 326 C CA -1.046 58.037 59.018 0.109 0.000 1.319 326 C CB 1.012 28.831 27.740 0.132 0.000 1.640 326 C HN 0.911 nan 8.230 nan 0.000 0.477 327 D N 0.271 120.721 120.400 0.084 0.000 2.548 327 D HA 0.070 4.709 4.640 -0.000 0.000 0.231 327 D C 1.585 177.955 176.300 0.117 0.000 1.142 327 D CA 1.327 55.391 54.000 0.107 0.000 0.866 327 D CB 0.587 41.425 40.800 0.063 0.000 1.190 327 D HN 0.899 nan 8.370 nan 0.000 0.469 328 H N 2.246 121.337 119.070 0.034 0.000 2.400 328 H HA -0.199 4.357 4.556 -0.000 0.000 0.295 328 H C 1.050 176.395 175.328 0.030 0.000 1.118 328 H CA 1.408 57.477 56.048 0.036 0.000 1.256 328 H CB -0.029 29.749 29.762 0.027 0.000 1.365 328 H HN 0.348 nan 8.280 nan 0.000 0.502 329 M N 0.502 119.804 119.600 -0.497 0.000 2.568 329 M HA 0.173 4.652 4.480 -0.000 0.000 0.226 329 M C 0.756 176.960 176.300 -0.161 0.000 1.148 329 M CA 0.334 55.419 55.300 -0.359 0.000 1.007 329 M CB 0.117 32.459 32.600 -0.430 0.000 1.651 329 M HN 0.338 nan 8.290 nan 0.000 0.488 330 S N -0.736 114.910 115.700 -0.091 0.000 2.733 330 S HA 0.319 4.789 4.470 -0.000 0.000 0.247 330 S C 1.599 176.164 174.600 -0.059 0.000 1.043 330 S CA -0.303 57.853 58.200 -0.074 0.000 1.066 330 S CB 0.708 63.872 63.200 -0.060 0.000 1.045 330 S HN 0.356 nan 8.310 nan 0.000 0.586 331 I N 1.754 122.334 120.570 0.016 0.000 2.202 331 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 331 I C 2.431 178.570 176.117 0.038 0.000 1.091 331 I CA 1.289 62.655 61.300 0.110 0.000 1.368 331 I CB -0.319 37.792 38.000 0.184 0.000 1.058 331 I HN 0.282 nan 8.210 nan 0.000 0.410 332 D N 1.296 121.702 120.400 0.010 0.000 2.104 332 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 332 D C 1.622 177.904 176.300 -0.029 0.000 0.994 332 D CA 1.708 55.705 54.000 -0.005 0.000 0.830 332 D CB -0.025 40.760 40.800 -0.025 0.000 0.959 332 D HN 0.284 nan 8.370 nan 0.000 0.452 333 D N 0.014 120.372 120.400 -0.070 0.000 2.123 333 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 333 D C 2.151 178.368 176.300 -0.138 0.000 0.992 333 D CA 0.590 54.548 54.000 -0.069 0.000 0.833 333 D CB -0.234 40.508 40.800 -0.097 0.000 0.954 333 D HN 0.256 nan 8.370 nan 0.000 0.455 334 M N -0.033 119.386 119.600 -0.303 0.000 2.086 334 M HA -0.100 4.380 4.480 -0.000 0.000 0.261 334 M C 2.244 178.170 176.300 -0.624 0.000 1.067 334 M CA 0.974 55.895 55.300 -0.632 0.000 1.116 334 M CB -0.779 31.133 32.600 -1.147 0.000 1.348 334 M HN 0.040 nan 8.290 nan 0.000 0.407 335 M N -0.561 118.826 119.600 -0.355 0.000 2.080 335 M HA -0.230 4.250 4.480 -0.000 0.000 0.260 335 M C 1.971 178.151 176.300 -0.200 0.000 1.068 335 M CA 1.722 56.919 55.300 -0.172 0.000 1.109 335 M CB -0.709 31.907 32.600 0.027 0.000 1.342 335 M HN 0.195 nan 8.290 nan 0.000 0.405 336 F N -0.303 119.510 119.950 -0.227 0.000 2.095 336 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 336 F C 1.819 177.476 175.800 -0.238 0.000 1.104 336 F CA 2.010 59.895 58.000 -0.191 0.000 1.232 336 F CB -0.658 38.255 39.000 -0.144 0.000 0.987 336 F HN -0.005 nan 8.300 nan 0.000 0.475 337 V N 0.324 120.004 119.914 -0.391 0.000 2.379 337 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 337 V C 2.313 178.037 176.094 -0.617 0.000 1.044 337 V CA 1.497 63.500 62.300 -0.494 0.000 1.036 337 V CB -0.899 30.726 31.823 -0.329 0.000 0.664 337 V HN 0.453 nan 8.190 nan 0.000 0.453 338 L N 0.279 121.090 121.223 -0.687 0.000 2.012 338 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 338 L C 2.461 178.662 176.870 -1.114 0.000 1.073 338 L CA 2.070 56.361 54.840 -0.914 0.000 0.748 338 L CB -0.728 40.802 42.059 -0.881 0.000 0.891 338 L HN 0.323 nan 8.230 nan 0.000 0.431 339 Q N -0.872 118.424 119.800 -0.841 0.000 2.123 339 Q HA -0.084 4.255 4.340 -0.000 0.000 0.199 339 Q C 2.103 177.778 176.000 -0.543 0.000 0.966 339 Q CA 1.121 56.550 55.803 -0.625 0.000 0.845 339 Q CB -0.494 28.036 28.738 -0.347 0.000 0.907 339 Q HN 0.718 nan 8.270 nan 0.000 0.439 340 G N 0.850 109.304 108.800 -0.578 0.000 2.442 340 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 340 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 340 G C 1.402 176.047 174.900 -0.425 0.000 1.141 340 G CA 0.562 45.393 45.100 -0.448 0.000 0.763 340 G HN 0.188 nan 8.290 nan 0.000 0.554 341 Q N -0.362 119.151 119.800 -0.478 0.000 2.079 341 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 341 Q C 2.437 178.222 176.000 -0.360 0.000 0.974 341 Q CA 0.900 56.461 55.803 -0.403 0.000 0.840 341 Q CB -0.373 28.105 28.738 -0.434 0.000 0.898 341 Q HN 0.690 nan 8.270 nan 0.000 0.430 342 W N 0.346 121.304 121.300 -0.571 0.000 2.355 342 W HA -0.092 4.568 4.660 -0.000 0.000 0.309 342 W C 2.039 178.177 176.519 -0.635 0.000 1.206 342 W CA 0.697 57.602 57.345 -0.733 0.000 1.284 342 W CB -0.745 28.173 29.460 -0.903 0.000 1.145 342 W HN 0.187 nan 8.180 nan 0.000 0.502 343 M N -0.382 118.895 119.600 -0.538 0.000 2.132 343 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 343 M C 2.083 177.793 176.300 -0.983 0.000 1.065 343 M CA 1.282 55.992 55.300 -0.983 0.000 1.122 343 M CB -1.615 29.782 32.600 -2.005 0.000 1.365 343 M HN 0.037 nan 8.290 nan 0.000 0.411 344 R N 0.304 120.369 120.500 -0.725 0.000 2.091 344 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 344 R C 2.199 178.390 176.300 -0.181 0.000 1.136 344 R CA 1.263 57.210 56.100 -0.255 0.000 0.959 344 R CB -0.222 30.034 30.300 -0.073 0.000 0.856 344 R HN 0.338 nan 8.270 nan 0.000 0.437 345 L N -0.458 120.647 121.223 -0.196 0.000 2.109 345 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 345 L C 2.685 179.480 176.870 -0.124 0.000 1.086 345 L CA 0.862 55.628 54.840 -0.124 0.000 0.760 345 L CB -0.384 41.618 42.059 -0.094 0.000 0.910 345 L HN 0.374 nan 8.230 nan 0.000 0.437 346 C N -0.238 118.957 119.300 -0.174 0.000 2.413 346 C HA -0.183 4.276 4.460 -0.000 0.000 0.276 346 C C 2.978 177.776 174.990 -0.319 0.000 1.248 346 C CA 1.797 60.706 59.018 -0.182 0.000 1.742 346 C CB -0.896 26.770 27.740 -0.123 0.000 2.017 346 C HN 0.690 nan 8.230 nan 0.000 0.481 347 T N -2.594 111.722 114.554 -0.396 0.000 3.042 347 T HA 0.053 4.403 4.350 -0.000 0.000 0.245 347 T C 0.965 175.564 174.700 -0.168 0.000 1.029 347 T CA 1.146 62.930 62.100 -0.526 0.000 1.120 347 T CB -0.120 68.392 68.868 -0.594 0.000 0.917 347 T HN 0.520 nan 8.240 nan 0.000 0.467 348 S N 0.349 116.002 115.700 -0.078 0.000 2.924 348 S HA 0.661 5.130 4.470 -0.000 0.000 0.244 348 S C 0.164 174.765 174.600 0.002 0.000 0.842 348 S CA -0.484 57.720 58.200 0.008 0.000 1.086 348 S CB -0.248 62.997 63.200 0.075 0.000 1.295 348 S HN 0.701 nan 8.310 nan 0.000 0.500 349 A N 2.521 125.329 122.820 -0.019 0.000 2.522 349 A HA 0.517 4.837 4.320 -0.000 0.000 0.256 349 A C 0.925 178.513 177.584 0.006 0.000 1.086 349 A CA 0.276 52.307 52.037 -0.009 0.000 0.763 349 A CB -0.360 18.634 19.000 -0.010 0.000 1.024 349 A HN 0.744 nan 8.150 nan 0.000 0.502 350 T N 0.364 114.924 114.554 0.009 0.000 2.881 350 T HA 0.442 4.791 4.350 -0.000 0.000 0.278 350 T C 0.806 175.514 174.700 0.013 0.000 0.982 350 T CA -0.172 61.936 62.100 0.013 0.000 0.989 350 T CB 1.146 70.022 68.868 0.014 0.000 1.058 350 T HN 0.540 nan 8.240 nan 0.000 0.529 351 E N 0.202 120.411 120.200 0.014 0.000 2.051 351 E HA 0.012 4.362 4.350 -0.000 0.000 0.189 351 E C 2.419 179.026 176.600 0.012 0.000 0.979 351 E CA 1.030 57.439 56.400 0.015 0.000 0.803 351 E CB -0.532 29.177 29.700 0.015 0.000 0.761 351 E HN 0.623 nan 8.360 nan 0.000 0.451 352 S N 0.317 116.022 115.700 0.010 0.000 2.374 352 S HA -0.252 4.218 4.470 -0.000 0.000 0.227 352 S C 1.795 176.399 174.600 0.006 0.000 1.037 352 S CA 1.771 59.975 58.200 0.007 0.000 1.024 352 S CB -0.381 62.822 63.200 0.005 0.000 0.861 352 S HN 0.516 nan 8.310 nan 0.000 0.456 353 E N 0.082 120.287 120.200 0.007 0.000 2.208 353 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 353 E C 1.892 178.499 176.600 0.012 0.000 0.988 353 E CA 1.163 57.567 56.400 0.007 0.000 0.828 353 E CB -0.280 29.423 29.700 0.004 0.000 0.763 353 E HN 0.409 nan 8.360 nan 0.000 0.478 354 V N 1.442 121.364 119.914 0.014 0.000 2.323 354 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 354 V C 2.451 178.557 176.094 0.020 0.000 1.041 354 V CA 1.462 63.775 62.300 0.020 0.000 1.025 354 V CB -0.532 31.305 31.823 0.024 0.000 0.656 354 V HN 0.237 nan 8.190 nan 0.000 0.451 355 L N 0.499 121.731 121.223 0.015 0.000 2.043 355 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 355 L C 2.611 179.482 176.870 0.002 0.000 1.075 355 L CA 2.344 57.189 54.840 0.009 0.000 0.752 355 L CB -0.633 41.429 42.059 0.005 0.000 0.891 355 L HN 0.249 nan 8.230 nan 0.000 0.432 356 R N -0.820 119.682 120.500 0.003 0.000 2.070 356 R HA -0.140 4.200 4.340 -0.000 0.000 0.233 356 R C 2.230 178.533 176.300 0.006 0.000 1.137 356 R CA 1.531 57.631 56.100 -0.000 0.000 0.945 356 R CB -0.957 29.343 30.300 0.001 0.000 0.845 356 R HN 0.524 nan 8.270 nan 0.000 0.430 357 G N 1.278 110.088 108.800 0.016 0.000 2.469 357 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 357 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 357 G C 1.256 176.172 174.900 0.026 0.000 1.150 357 G CA 1.009 46.125 45.100 0.027 0.000 0.763 357 G HN 0.340 nan 8.290 nan 0.000 0.561 358 K N 0.360 120.774 120.400 0.023 0.000 2.002 358 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 358 K C 2.362 178.968 176.600 0.009 0.000 1.048 358 K CA 1.369 57.671 56.287 0.026 0.000 0.930 358 K CB -0.446 32.071 32.500 0.029 0.000 0.714 358 K HN 0.371 nan 8.250 nan 0.000 0.438 359 N N 1.026 119.718 118.700 -0.013 0.000 2.104 359 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 359 N C 1.967 177.459 175.510 -0.031 0.000 1.024 359 N CA 0.779 53.802 53.050 -0.045 0.000 0.853 359 N CB -0.157 38.297 38.487 -0.054 0.000 1.008 359 N HN 0.054 nan 8.380 nan 0.000 0.424 360 L N 0.309 121.528 121.223 -0.008 0.000 2.079 360 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 360 L C 2.194 179.076 176.870 0.021 0.000 1.081 360 L CA 0.592 55.438 54.840 0.010 0.000 0.752 360 L CB -0.200 41.872 42.059 0.022 0.000 0.896 360 L HN 0.245 nan 8.230 nan 0.000 0.433 361 L N -0.303 120.931 121.223 0.019 0.000 2.044 361 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 361 L C 2.693 179.574 176.870 0.017 0.000 1.075 361 L CA 1.578 56.426 54.840 0.013 0.000 0.747 361 L CB -0.466 41.600 42.059 0.012 0.000 0.903 361 L HN 0.065 nan 8.230 nan 0.000 0.435 362 R N -0.481 120.038 120.500 0.030 0.000 2.096 362 R HA -0.197 4.143 4.340 -0.000 0.000 0.240 362 R C 2.114 178.443 176.300 0.049 0.000 1.139 362 R CA 1.796 57.932 56.100 0.059 0.000 0.952 362 R CB -0.665 29.630 30.300 -0.009 0.000 0.854 362 R HN 0.512 nan 8.270 nan 0.000 0.436 363 N N 0.375 119.078 118.700 0.004 0.000 2.120 363 N HA -0.133 4.606 4.740 -0.000 0.000 0.188 363 N C 1.811 177.343 175.510 0.038 0.000 1.024 363 N CA 1.376 54.434 53.050 0.014 0.000 0.852 363 N CB -0.167 38.315 38.487 -0.008 0.000 1.003 363 N HN 0.237 nan 8.380 nan 0.000 0.424 364 A N 1.382 124.223 122.820 0.035 0.000 1.908 364 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 364 A C 2.255 179.869 177.584 0.050 0.000 1.181 364 A CA 1.054 53.114 52.037 0.039 0.000 0.627 364 A CB -0.674 18.339 19.000 0.022 0.000 0.818 364 A HN 0.225 nan 8.150 nan 0.000 0.445 365 L N -0.471 120.772 121.223 0.034 0.000 2.072 365 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 365 L C 2.370 179.298 176.870 0.097 0.000 1.079 365 L CA 1.661 56.522 54.840 0.035 0.000 0.752 365 L CB -0.242 41.810 42.059 -0.011 0.000 0.906 365 L HN 0.151 nan 8.230 nan 0.000 0.436 366 V N -1.771 118.204 119.914 0.102 0.000 2.488 366 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 366 V C 2.630 178.771 176.094 0.077 0.000 1.046 366 V CA 1.582 63.945 62.300 0.104 0.000 1.053 366 V CB -0.209 31.698 31.823 0.140 0.000 0.679 366 V HN 0.502 nan 8.190 nan 0.000 0.458 367 S N -1.251 114.493 115.700 0.073 0.000 2.368 367 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 367 S C 2.090 176.726 174.600 0.060 0.000 1.030 367 S CA 1.619 59.853 58.200 0.056 0.000 0.999 367 S CB -0.458 62.773 63.200 0.051 0.000 0.844 367 S HN 0.761 nan 8.310 nan 0.000 0.459 368 H N 0.684 119.754 119.070 0.001 0.000 2.321 368 H HA 0.056 4.612 4.556 -0.000 0.000 0.300 368 H C 0.566 175.891 175.328 -0.004 0.000 1.087 368 H CA 1.090 57.134 56.048 -0.007 0.000 1.319 368 H CB -0.257 29.495 29.762 -0.017 0.000 1.379 368 H HN 0.302 nan 8.280 nan 0.000 0.501 369 L N 2.658 123.870 121.223 -0.017 0.000 2.437 369 L HA 0.088 4.428 4.340 -0.000 0.000 0.243 369 L C -0.710 176.129 176.870 -0.051 0.000 1.346 369 L CA 0.012 54.820 54.840 -0.052 0.000 1.233 369 L CB -0.149 41.941 42.059 0.051 0.000 1.436 369 L HN 0.182 nan 8.230 nan 0.000 0.416 370 D N 1.615 121.957 120.400 -0.096 0.000 2.323 370 D HA 0.555 5.195 4.640 -0.000 0.000 0.242 370 D C -0.198 176.061 176.300 -0.068 0.000 1.347 370 D CA 0.135 54.102 54.000 -0.056 0.000 0.988 370 D CB 1.411 42.192 40.800 -0.032 0.000 1.314 370 D HN 0.416 nan 8.370 nan 0.000 0.564 371 G N 1.490 110.259 108.800 -0.051 0.000 2.525 371 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.685 371 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.685 371 G C 0.930 175.802 174.900 -0.048 0.000 1.285 371 G CA 0.033 45.105 45.100 -0.046 0.000 0.849 371 G HN 0.545 nan 8.290 nan 0.000 0.653 372 T N -1.795 112.744 114.554 -0.024 0.000 2.788 372 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 372 T C 2.321 177.003 174.700 -0.031 0.000 1.044 372 T CA 2.918 65.009 62.100 -0.015 0.000 1.139 372 T CB -0.534 68.344 68.868 0.016 0.000 0.867 372 T HN 0.829 nan 8.240 nan 0.000 0.454 373 T N 2.958 117.492 114.554 -0.033 0.000 2.668 373 T HA 0.014 4.364 4.350 -0.000 0.000 0.262 373 T C -0.382 174.240 174.700 -0.129 0.000 1.045 373 T CA 1.481 63.542 62.100 -0.064 0.000 1.152 373 T CB -1.327 67.533 68.868 -0.015 0.000 0.864 373 T HN 0.409 nan 8.240 nan 0.000 0.419 374 P HA 0.043 nan 4.420 nan 0.000 0.219 374 P C 1.542 178.740 177.300 -0.171 0.000 1.150 374 P CA 0.440 63.398 63.100 -0.236 0.000 0.814 374 P CB -0.156 31.252 31.700 -0.487 0.000 0.787 375 V N -0.652 119.180 119.914 -0.137 0.000 2.323 375 V HA -0.249 3.871 4.120 -0.000 0.000 0.244 375 V C 2.610 178.614 176.094 -0.150 0.000 1.041 375 V CA 1.848 64.088 62.300 -0.100 0.000 1.025 375 V CB -1.392 30.392 31.823 -0.064 0.000 0.656 375 V HN 0.247 nan 8.190 nan 0.000 0.451 376 C N 0.198 119.398 119.300 -0.168 0.000 2.413 376 C HA -0.219 4.241 4.460 -0.000 0.000 0.276 376 C C 2.845 177.470 174.990 -0.608 0.000 1.248 376 C CA 1.981 60.842 59.018 -0.261 0.000 1.742 376 C CB -0.837 26.834 27.740 -0.115 0.000 2.017 376 C HN 0.741 nan 8.230 nan 0.000 0.481 377 E N -0.031 119.869 120.200 -0.500 0.000 2.077 377 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 377 E C 1.698 177.978 176.600 -0.534 0.000 0.989 377 E CA 1.942 58.006 56.400 -0.559 0.000 0.800 377 E CB -0.375 29.318 29.700 -0.012 0.000 0.746 377 E HN 0.699 nan 8.360 nan 0.000 0.452 378 D N -0.025 120.215 120.400 -0.266 0.000 2.117 378 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 378 D C 1.936 178.104 176.300 -0.220 0.000 0.987 378 D CA 1.302 55.211 54.000 -0.151 0.000 0.829 378 D CB -0.074 40.726 40.800 -0.000 0.000 0.961 378 D HN 0.266 nan 8.370 nan 0.000 0.460 379 I N 0.072 120.469 120.570 -0.288 0.000 2.127 379 I HA -0.165 4.005 4.170 -0.000 0.000 0.241 379 I C 2.546 178.424 176.117 -0.398 0.000 1.075 379 I CA 1.486 62.624 61.300 -0.270 0.000 1.334 379 I CB -0.619 37.249 38.000 -0.219 0.000 1.040 379 I HN 0.120 nan 8.210 nan 0.000 0.405 380 G N 0.068 108.408 108.800 -0.767 0.000 2.421 380 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 380 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 380 G C 1.863 176.367 174.900 -0.660 0.000 1.171 380 G CA 0.383 44.952 45.100 -0.884 0.000 0.775 380 G HN 0.193 nan 8.290 nan 0.000 0.543 381 R N 0.211 120.254 120.500 -0.761 0.000 2.073 381 R HA -0.004 4.336 4.340 -0.000 0.000 0.229 381 R C 2.926 178.903 176.300 -0.539 0.000 1.120 381 R CA 1.311 57.069 56.100 -0.570 0.000 0.967 381 R CB -0.298 29.730 30.300 -0.454 0.000 0.862 381 R HN 0.356 nan 8.270 nan 0.000 0.436 382 S N 1.176 116.671 115.700 -0.342 0.000 2.356 382 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 382 S C 1.861 176.384 174.600 -0.128 0.000 1.032 382 S CA 0.951 59.063 58.200 -0.147 0.000 1.005 382 S CB -0.169 63.130 63.200 0.164 0.000 0.867 382 S HN 0.132 nan 8.310 nan 0.000 0.449 383 L N 1.276 122.420 121.223 -0.132 0.000 2.131 383 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 383 L C 2.070 178.878 176.870 -0.103 0.000 1.092 383 L CA 1.162 55.949 54.840 -0.088 0.000 0.759 383 L CB -0.591 41.419 42.059 -0.081 0.000 0.903 383 L HN 0.289 nan 8.230 nan 0.000 0.435 384 L N -1.521 119.597 121.223 -0.175 0.000 2.056 384 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 384 L C 2.502 179.263 176.870 -0.182 0.000 1.078 384 L CA 1.828 56.579 54.840 -0.148 0.000 0.749 384 L CB -0.918 41.036 42.059 -0.175 0.000 0.901 384 L HN 0.454 nan 8.230 nan 0.000 0.433 385 T N -3.760 110.552 114.554 -0.403 0.000 2.925 385 T HA -0.079 4.271 4.350 -0.000 0.000 0.245 385 T C 1.696 176.219 174.700 -0.295 0.000 1.025 385 T CA 0.652 62.432 62.100 -0.533 0.000 1.149 385 T CB -0.620 67.509 68.868 -1.232 0.000 0.866 385 T HN 0.237 nan 8.240 nan 0.000 0.437 386 Y N 1.422 121.692 120.300 -0.051 0.000 2.476 386 Y HA 0.419 4.969 4.550 -0.000 0.000 0.283 386 Y C 2.534 178.423 175.900 -0.018 0.000 1.109 386 Y CA -0.060 58.039 58.100 -0.001 0.000 1.246 386 Y CB -0.075 38.389 38.460 0.007 0.000 1.068 386 Y HN 0.481 nan 8.280 nan 0.000 0.552 387 G N 0.588 109.441 108.800 0.088 0.000 2.363 387 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.238 387 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.238 387 G C 0.262 175.181 174.900 0.031 0.000 1.062 387 G CA 0.350 45.476 45.100 0.043 0.000 0.629 387 G HN 0.390 nan 8.290 nan 0.000 0.514 388 R N -0.377 120.155 120.500 0.054 0.000 2.758 388 R HA 0.848 5.188 4.340 -0.000 0.000 0.265 388 R C -0.025 176.297 176.300 0.037 0.000 1.016 388 R CA -1.114 54.992 56.100 0.010 0.000 1.040 388 R CB 0.584 30.861 30.300 -0.038 0.000 1.152 388 R HN 0.209 nan 8.270 nan 0.000 0.503 389 R N 1.311 121.805 120.500 -0.010 0.000 2.296 389 R HA 0.228 4.568 4.340 -0.000 0.000 0.323 389 R C -0.680 175.562 176.300 -0.096 0.000 1.067 389 R CA -0.011 56.084 56.100 -0.009 0.000 0.946 389 R CB -0.050 30.236 30.300 -0.023 0.000 0.991 389 R HN 0.729 nan 8.270 nan 0.000 0.448 390 I N 8.690 129.160 120.570 -0.167 0.000 2.406 390 I HA 0.182 4.352 4.170 -0.000 0.000 0.293 390 I C -1.715 174.176 176.117 -0.377 0.000 1.101 390 I CA -1.937 59.080 61.300 -0.472 0.000 1.334 390 I CB 0.838 38.197 38.000 -1.068 0.000 1.421 390 I HN 0.487 nan 8.210 nan 0.000 0.513 391 P HA 0.097 nan 4.420 nan 0.000 0.272 391 P C 0.800 178.037 177.300 -0.106 0.000 1.223 391 P CA -0.373 62.642 63.100 -0.141 0.000 0.784 391 P CB 0.814 32.436 31.700 -0.130 0.000 0.923 392 L N 1.406 122.653 121.223 0.040 0.000 2.129 392 L HA -0.279 4.060 4.340 -0.000 0.000 0.212 392 L C 2.359 179.266 176.870 0.061 0.000 1.087 392 L CA 2.223 57.144 54.840 0.136 0.000 0.757 392 L CB -0.935 41.182 42.059 0.097 0.000 0.896 392 L HN 0.454 nan 8.230 nan 0.000 0.434 393 A N -0.799 121.999 122.820 -0.036 0.000 1.930 393 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 393 A C 2.282 179.831 177.584 -0.058 0.000 1.175 393 A CA 1.764 53.763 52.037 -0.062 0.000 0.627 393 A CB -0.443 18.507 19.000 -0.085 0.000 0.815 393 A HN 0.474 nan 8.150 nan 0.000 0.443 394 E N -1.002 119.119 120.200 -0.131 0.000 2.031 394 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 394 E C 1.820 178.334 176.600 -0.143 0.000 0.994 394 E CA 1.353 57.627 56.400 -0.210 0.000 0.800 394 E CB -0.258 29.212 29.700 -0.383 0.000 0.752 394 E HN 0.806 nan 8.360 nan 0.000 0.447 395 W N 0.863 122.142 121.300 -0.036 0.000 2.321 395 W HA -0.239 4.421 4.660 -0.000 0.000 0.306 395 W C 2.444 178.976 176.519 0.022 0.000 1.217 395 W CA 0.680 58.018 57.345 -0.011 0.000 1.257 395 W CB -0.164 29.297 29.460 0.002 0.000 1.145 395 W HN 0.241 nan 8.180 nan 0.000 0.509 396 E N 0.615 120.960 120.200 0.242 0.000 2.031 396 E HA -0.235 4.114 4.350 -0.000 0.000 0.193 396 E C 2.214 178.895 176.600 0.135 0.000 0.994 396 E CA 2.160 58.672 56.400 0.186 0.000 0.800 396 E CB -0.949 28.823 29.700 0.121 0.000 0.752 396 E HN -0.004 nan 8.360 nan 0.000 0.447 397 S N -0.529 115.217 115.700 0.076 0.000 2.374 397 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 397 S C 2.101 176.740 174.600 0.064 0.000 1.037 397 S CA 1.717 59.946 58.200 0.047 0.000 1.024 397 S CB -0.275 62.925 63.200 -0.001 0.000 0.861 397 S HN 0.294 nan 8.310 nan 0.000 0.456 398 R N -0.155 120.399 120.500 0.089 0.000 2.092 398 R HA 0.127 4.467 4.340 -0.000 0.000 0.231 398 R C 2.244 178.629 176.300 0.141 0.000 1.119 398 R CA 1.607 57.780 56.100 0.122 0.000 0.970 398 R CB -0.308 30.102 30.300 0.183 0.000 0.864 398 R HN 0.489 nan 8.270 nan 0.000 0.440 399 I N -0.065 120.601 120.570 0.159 0.000 2.233 399 I HA -0.186 3.983 4.170 -0.000 0.000 0.243 399 I C 2.458 178.635 176.117 0.100 0.000 1.093 399 I CA 1.094 62.472 61.300 0.130 0.000 1.380 399 I CB -0.326 37.757 38.000 0.139 0.000 1.067 399 I HN 0.156 nan 8.210 nan 0.000 0.413 400 A N 0.315 123.195 122.820 0.101 0.000 1.948 400 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 400 A C 2.204 179.826 177.584 0.063 0.000 1.177 400 A CA 2.032 54.117 52.037 0.081 0.000 0.636 400 A CB -0.698 18.351 19.000 0.083 0.000 0.815 400 A HN 0.453 nan 8.150 nan 0.000 0.449 401 E N -0.426 119.812 120.200 0.063 0.000 2.118 401 E HA -0.067 4.282 4.350 -0.000 0.000 0.195 401 E C 0.072 176.705 176.600 0.054 0.000 0.992 401 E CA 0.703 57.135 56.400 0.054 0.000 0.804 401 E CB -0.183 29.549 29.700 0.054 0.000 0.741 401 E HN 0.383 nan 8.360 nan 0.000 0.458 402 V N 3.029 122.980 119.914 0.062 0.000 2.450 402 V HA -0.018 4.102 4.120 -0.000 0.000 0.281 402 V C 0.026 176.149 176.094 0.048 0.000 1.019 402 V CA 0.189 62.525 62.300 0.059 0.000 1.062 402 V CB 0.094 31.957 31.823 0.066 0.000 0.979 402 V HN 0.252 nan 8.190 nan 0.000 0.477 403 D N 4.229 124.655 120.400 0.043 0.000 2.689 403 D HA 0.643 5.283 4.640 -0.000 0.000 0.255 403 D C 1.106 177.427 176.300 0.034 0.000 1.113 403 D CA -0.093 53.929 54.000 0.036 0.000 1.115 403 D CB 1.382 42.201 40.800 0.032 0.000 1.334 403 D HN 0.350 nan 8.370 nan 0.000 0.621 404 A N -0.515 122.322 122.820 0.028 0.000 1.940 404 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 404 A C 2.164 179.763 177.584 0.024 0.000 1.176 404 A CA 1.742 53.793 52.037 0.024 0.000 0.631 404 A CB -0.824 18.188 19.000 0.020 0.000 0.814 404 A HN 0.548 nan 8.150 nan 0.000 0.446 405 R N -0.290 120.227 120.500 0.027 0.000 2.073 405 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 405 R C 2.010 178.330 176.300 0.033 0.000 1.134 405 R CA 1.823 57.940 56.100 0.028 0.000 0.952 405 R CB -0.469 29.849 30.300 0.029 0.000 0.850 405 R HN 0.357 nan 8.270 nan 0.000 0.433 406 V N 0.493 120.431 119.914 0.039 0.000 2.332 406 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 406 V C 2.471 178.599 176.094 0.056 0.000 1.055 406 V CA 1.619 63.950 62.300 0.051 0.000 1.038 406 V CB -0.404 31.453 31.823 0.056 0.000 0.651 406 V HN 0.162 nan 8.190 nan 0.000 0.450 407 V N 1.295 121.238 119.914 0.048 0.000 2.343 407 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 407 V C 2.712 178.830 176.094 0.041 0.000 1.051 407 V CA 2.529 64.859 62.300 0.050 0.000 1.036 407 V CB -0.838 31.009 31.823 0.040 0.000 0.654 407 V HN 0.714 nan 8.190 nan 0.000 0.451 408 R N 0.212 120.723 120.500 0.018 0.000 2.115 408 R HA -0.106 4.234 4.340 -0.000 0.000 0.226 408 R C 1.941 178.236 176.300 -0.008 0.000 1.100 408 R CA 1.714 57.808 56.100 -0.011 0.000 0.980 408 R CB -0.386 29.893 30.300 -0.035 0.000 0.875 408 R HN 0.507 nan 8.270 nan 0.000 0.445 409 E N 0.841 121.051 120.200 0.016 0.000 2.046 409 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 409 E C 2.029 178.646 176.600 0.028 0.000 0.982 409 E CA 1.320 57.730 56.400 0.017 0.000 0.800 409 E CB 0.176 29.893 29.700 0.028 0.000 0.756 409 E HN 0.122 nan 8.360 nan 0.000 0.449 410 V N 0.382 120.338 119.914 0.070 0.000 2.453 410 V HA -0.267 3.852 4.120 -0.000 0.000 0.247 410 V C 2.298 178.500 176.094 0.181 0.000 1.048 410 V CA 1.250 63.630 62.300 0.133 0.000 1.049 410 V CB -0.248 31.671 31.823 0.158 0.000 0.672 410 V HN 0.488 nan 8.190 nan 0.000 0.457 411 C N -0.421 118.974 119.300 0.159 0.000 2.446 411 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 411 C C 3.146 178.256 174.990 0.199 0.000 1.275 411 C CA 1.380 60.547 59.018 0.248 0.000 1.727 411 C CB -0.967 26.882 27.740 0.182 0.000 2.010 411 C HN 0.593 nan 8.230 nan 0.000 0.486 412 S N 0.291 116.036 115.700 0.074 0.000 2.370 412 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 412 S C 1.902 176.498 174.600 -0.008 0.000 1.033 412 S CA 1.437 59.667 58.200 0.050 0.000 1.011 412 S CB -0.338 62.837 63.200 -0.041 0.000 0.852 412 S HN 0.640 nan 8.310 nan 0.000 0.457 413 K N -0.391 119.921 120.400 -0.145 0.000 2.074 413 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 413 K C 1.572 177.758 176.600 -0.690 0.000 1.048 413 K CA 1.714 57.741 56.287 -0.433 0.000 0.926 413 K CB -0.129 32.007 32.500 -0.606 0.000 0.713 413 K HN 0.484 nan 8.250 nan 0.000 0.444 414 Y N -2.359 117.817 120.300 -0.206 0.000 2.500 414 Y HA 0.092 4.642 4.550 -0.000 0.000 0.284 414 Y C 1.636 177.212 175.900 -0.539 0.000 1.118 414 Y CA 0.152 57.989 58.100 -0.438 0.000 1.241 414 Y CB 0.148 38.231 38.460 -0.627 0.000 1.171 414 Y HN -0.058 nan 8.280 nan 0.000 0.540 415 F N -2.104 117.758 119.950 -0.146 0.000 2.274 415 F HA 0.032 4.558 4.527 -0.000 0.000 0.288 415 F C 0.592 176.296 175.800 -0.161 0.000 1.069 415 F CA -0.059 57.787 58.000 -0.257 0.000 1.343 415 F CB -0.349 38.436 39.000 -0.359 0.000 1.089 415 F HN -0.179 nan 8.300 nan 0.000 0.517 416 Y N 2.499 122.821 120.300 0.037 0.000 2.650 416 Y HA 0.075 4.625 4.550 -0.000 0.000 0.342 416 Y C 0.528 176.458 175.900 0.049 0.000 1.110 416 Y CA -0.410 57.706 58.100 0.026 0.000 1.438 416 Y CB -0.398 38.061 38.460 -0.002 0.000 1.181 416 Y HN 0.236 nan 8.280 nan 0.000 0.526 417 D N 2.567 122.771 120.400 -0.326 0.000 2.746 417 D HA -0.209 4.431 4.640 -0.000 0.000 0.236 417 D C -1.098 175.197 176.300 -0.008 0.000 1.129 417 D CA 0.681 54.622 54.000 -0.099 0.000 0.691 417 D CB -0.479 40.302 40.800 -0.033 0.000 1.077 417 D HN 0.509 nan 8.370 nan 0.000 0.432 418 Q N -0.309 119.476 119.800 -0.025 0.000 2.345 418 Q HA 0.457 4.797 4.340 -0.000 0.000 0.268 418 Q C -0.272 175.744 176.000 0.027 0.000 1.054 418 Q CA -0.577 55.211 55.803 -0.025 0.000 0.835 418 Q CB 1.895 30.569 28.738 -0.106 0.000 1.339 418 Q HN 0.287 nan 8.270 nan 0.000 0.447 419 C N 4.468 123.818 119.300 0.083 0.000 2.442 419 C HA 0.290 4.750 4.460 -0.000 0.000 0.362 419 C C -1.657 173.493 174.990 0.267 0.000 1.242 419 C CA -0.899 58.245 59.018 0.209 0.000 1.741 419 C CB -0.808 27.092 27.740 0.267 0.000 2.378 419 C HN 0.488 nan 8.230 nan 0.000 0.549 420 P HA 0.338 nan 4.420 nan 0.000 0.274 420 P C -0.697 176.846 177.300 0.405 0.000 1.237 420 P CA -0.027 63.245 63.100 0.286 0.000 0.793 420 P CB 0.789 32.602 31.700 0.188 0.000 0.977 421 A N 1.921 124.940 122.820 0.332 0.000 2.290 421 A HA 0.549 4.869 4.320 -0.000 0.000 0.310 421 A C -0.461 177.211 177.584 0.148 0.000 1.202 421 A CA -0.521 51.571 52.037 0.092 0.000 0.837 421 A CB 0.343 19.199 19.000 -0.240 0.000 1.139 421 A HN 0.343 nan 8.150 nan 0.000 0.509 422 V N 1.538 121.535 119.914 0.139 0.000 2.540 422 V HA 0.718 4.838 4.120 -0.000 0.000 0.302 422 V C 0.213 176.350 176.094 0.073 0.000 1.035 422 V CA -0.242 62.142 62.300 0.140 0.000 0.873 422 V CB 1.537 33.489 31.823 0.216 0.000 0.992 422 V HN 1.225 nan 8.190 nan 0.000 0.428 423 A N 3.260 126.118 122.820 0.063 0.000 2.343 423 A HA 0.910 5.230 4.320 -0.000 0.000 0.308 423 A C 0.006 177.661 177.584 0.117 0.000 1.092 423 A CA -0.208 51.884 52.037 0.091 0.000 0.751 423 A CB 1.596 20.659 19.000 0.106 0.000 1.203 423 A HN 1.126 nan 8.150 nan 0.000 0.452 424 G N 0.697 109.600 108.800 0.173 0.000 2.590 424 G HA2 0.598 4.558 3.960 -0.000 0.000 0.310 424 G HA3 0.598 4.558 3.960 -0.000 0.000 0.310 424 G C -1.315 173.810 174.900 0.375 0.000 1.347 424 G CA -0.413 44.812 45.100 0.209 0.000 0.963 424 G HN 0.741 nan 8.290 nan 0.000 0.494 425 F N 2.896 122.946 119.950 0.166 0.000 2.536 425 F HA 0.622 5.149 4.527 -0.000 0.000 0.322 425 F C 0.587 176.446 175.800 0.099 0.000 1.144 425 F CA 0.408 58.492 58.000 0.141 0.000 0.924 425 F CB 1.722 40.761 39.000 0.064 0.000 1.181 425 F HN 1.119 nan 8.300 nan 0.000 0.438 426 G N 5.474 114.293 108.800 0.032 0.000 2.301 426 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.194 426 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.194 426 G C -3.067 171.835 174.900 0.004 0.000 1.266 426 G CA -0.763 44.232 45.100 -0.176 0.000 1.210 426 G HN 0.383 nan 8.290 nan 0.000 0.524 427 P HA 0.327 nan 4.420 nan 0.000 0.244 427 P C 0.708 178.073 177.300 0.108 0.000 1.769 427 P CA 0.161 63.288 63.100 0.045 0.000 1.102 427 P CB -1.005 30.701 31.700 0.011 0.000 1.937 428 I N -2.145 118.492 120.570 0.112 0.000 3.927 428 I HA 0.287 4.457 4.170 -0.000 0.000 0.332 428 I C 1.506 177.691 176.117 0.113 0.000 1.485 428 I CA -0.334 61.041 61.300 0.125 0.000 1.131 428 I CB -0.106 37.979 38.000 0.141 0.000 1.092 428 I HN -0.013 nan 8.210 nan 0.000 0.410 429 E N 2.093 122.357 120.200 0.107 0.000 2.130 429 E HA -0.329 4.021 4.350 -0.000 0.000 0.196 429 E C 1.980 178.630 176.600 0.082 0.000 0.998 429 E CA 1.947 58.402 56.400 0.091 0.000 0.806 429 E CB 0.104 29.858 29.700 0.091 0.000 0.738 429 E HN 0.785 nan 8.360 nan 0.000 0.459 430 Q N 0.484 120.337 119.800 0.087 0.000 2.403 430 Q HA 0.010 4.350 4.340 -0.000 0.000 0.203 430 Q C 0.173 176.215 176.000 0.070 0.000 0.932 430 Q CA -0.157 55.682 55.803 0.061 0.000 0.945 430 Q CB 0.094 28.852 28.738 0.033 0.000 1.045 430 Q HN 0.141 nan 8.270 nan 0.000 0.511 431 L N 2.890 124.170 121.223 0.093 0.000 2.562 431 L HA 0.236 4.576 4.340 -0.000 0.000 0.271 431 L C -2.292 174.628 176.870 0.085 0.000 1.167 431 L CA -1.410 53.492 54.840 0.104 0.000 0.917 431 L CB 0.241 42.369 42.059 0.114 0.000 1.187 431 L HN 0.081 nan 8.230 nan 0.000 0.482 432 P HA 0.001 nan 4.420 nan 0.000 0.264 432 P C -0.845 176.494 177.300 0.066 0.000 1.193 432 P CA -0.113 63.020 63.100 0.055 0.000 0.763 432 P CB 0.297 32.021 31.700 0.041 0.000 0.810 433 D N 1.431 121.869 120.400 0.063 0.000 2.601 433 D HA -0.201 4.439 4.640 -0.000 0.000 0.229 433 D C 0.880 177.234 176.300 0.090 0.000 1.140 433 D CA 0.539 54.590 54.000 0.085 0.000 0.862 433 D CB 0.291 41.133 40.800 0.069 0.000 1.192 433 D HN 0.404 nan 8.370 nan 0.000 0.480 434 Y N 3.781 124.104 120.300 0.039 0.000 2.165 434 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 434 Y C 1.891 177.820 175.900 0.049 0.000 1.155 434 Y CA 1.767 59.893 58.100 0.043 0.000 1.164 434 Y CB -0.111 38.369 38.460 0.033 0.000 0.978 434 Y HN 0.517 nan 8.280 nan 0.000 0.513 435 N N 0.348 119.130 118.700 0.136 0.000 2.137 435 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 435 N C 1.800 177.302 175.510 -0.013 0.000 1.017 435 N CA 1.775 54.871 53.050 0.077 0.000 0.859 435 N CB -0.318 38.235 38.487 0.110 0.000 1.002 435 N HN 0.496 nan 8.380 nan 0.000 0.428 436 R N 0.175 120.661 120.500 -0.023 0.000 2.161 436 R HA 0.173 4.512 4.340 -0.000 0.000 0.213 436 R C 2.256 178.504 176.300 -0.086 0.000 1.055 436 R CA 0.230 56.307 56.100 -0.039 0.000 0.996 436 R CB -0.002 30.295 30.300 -0.005 0.000 0.901 436 R HN 0.219 nan 8.270 nan 0.000 0.456 437 I N 0.407 120.892 120.570 -0.142 0.000 2.142 437 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 437 I C 2.555 178.519 176.117 -0.255 0.000 1.078 437 I CA 1.015 62.197 61.300 -0.196 0.000 1.343 437 I CB -0.200 37.658 38.000 -0.236 0.000 1.046 437 I HN 0.003 nan 8.210 nan 0.000 0.405 438 R N 0.900 121.174 120.500 -0.376 0.000 2.117 438 R HA -0.131 4.209 4.340 -0.000 0.000 0.243 438 R C 2.380 178.614 176.300 -0.110 0.000 1.143 438 R CA 1.571 57.537 56.100 -0.223 0.000 0.968 438 R CB -0.950 29.276 30.300 -0.123 0.000 0.863 438 R HN 0.269 nan 8.270 nan 0.000 0.444 439 S N -0.834 114.772 115.700 -0.156 0.000 2.423 439 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 439 S C 1.723 175.933 174.600 -0.650 0.000 1.014 439 S CA 1.003 58.970 58.200 -0.388 0.000 0.965 439 S CB -0.133 62.965 63.200 -0.170 0.000 0.785 439 S HN 0.606 nan 8.310 nan 0.000 0.495 440 G N 0.914 109.518 108.800 -0.328 0.000 2.625 440 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.214 440 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.214 440 G C 1.055 175.786 174.900 -0.281 0.000 1.132 440 G CA 0.391 45.339 45.100 -0.253 0.000 0.782 440 G HN 0.352 nan 8.290 nan 0.000 0.538 441 M N 0.022 119.447 119.600 -0.292 0.000 2.561 441 M HA 0.312 4.791 4.480 -0.000 0.000 0.238 441 M C 0.120 176.192 176.300 -0.380 0.000 1.131 441 M CA -0.285 54.889 55.300 -0.210 0.000 1.046 441 M CB -0.932 31.624 32.600 -0.073 0.000 1.532 441 M HN 0.347 nan 8.290 nan 0.000 0.497 442 F N -2.937 116.777 119.950 -0.392 0.000 2.629 442 F HA 0.723 5.250 4.527 -0.000 0.000 0.316 442 F C -1.658 174.170 175.800 0.047 0.000 1.081 442 F CA -1.706 55.966 58.000 -0.546 0.000 0.954 442 F CB 0.798 39.575 39.000 -0.371 0.000 1.337 442 F HN -0.182 nan 8.300 nan 0.000 0.474 443 W N 3.684 125.189 121.300 0.340 0.000 2.475 443 W HA 0.524 5.183 4.660 -0.000 0.000 0.317 443 W C 0.586 177.396 176.519 0.484 0.000 1.046 443 W CA -1.757 55.779 57.345 0.317 0.000 1.215 443 W CB 1.757 31.390 29.460 0.289 0.000 1.335 443 W HN 0.647 nan 8.180 nan 0.000 0.471 444 L N 3.011 124.554 121.223 0.533 0.000 2.127 444 L HA -0.275 4.064 4.340 -0.000 0.000 0.211 444 L C 2.250 179.272 176.870 0.253 0.000 1.089 444 L CA 1.446 56.512 54.840 0.376 0.000 0.757 444 L CB -0.377 41.840 42.059 0.263 0.000 0.899 444 L HN 0.300 nan 8.230 nan 0.000 0.434 445 R N -0.657 119.952 120.500 0.182 0.000 2.237 445 R HA -0.043 4.297 4.340 -0.000 0.000 0.219 445 R C 0.661 177.110 176.300 0.247 0.000 1.080 445 R CA 0.715 56.891 56.100 0.127 0.000 0.995 445 R CB -0.898 29.390 30.300 -0.021 0.000 0.875 445 R HN 0.177 nan 8.270 nan 0.000 0.462 446 F N 0.000 120.088 119.950 0.230 0.000 2.286 446 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 446 F CA 0.000 58.125 58.000 0.209 0.000 1.383 446 F CB 0.000 39.170 39.000 0.283 0.000 1.145 446 F HN 0.000 nan 8.300 nan 0.000 0.574